From 9fdbac67c6d2ca39cb196d7b8ff14ac913d1fd93 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 16 Jan 2023 17:53:23 -0800 Subject: [PATCH] tightened tolerances [ci skip] --- QA/tests/pspw_stress/pspw_stress.nw | 2 +- QA/tests/pspw_stress/pspw_stress.out | 16391 +++++++++++++------------ 2 files changed, 8259 insertions(+), 8134 deletions(-) diff --git a/QA/tests/pspw_stress/pspw_stress.nw b/QA/tests/pspw_stress/pspw_stress.nw index 4c893b95fe..b70aac692f 100644 --- a/QA/tests/pspw_stress/pspw_stress.nw +++ b/QA/tests/pspw_stress/pspw_stress.nw @@ -42,7 +42,7 @@ set nwpw:minimizer 2 task pspw energy nwpw - tolerances 1.0d-9 1.0d-9 + tolerances 1d-12 1d-12 end driver clear diff --git a/QA/tests/pspw_stress/pspw_stress.out b/QA/tests/pspw_stress/pspw_stress.out index 5b5c1a7edc..85171f569c 100644 --- a/QA/tests/pspw_stress/pspw_stress.out +++ b/QA/tests/pspw_stress/pspw_stress.out @@ -1,5 +1,5 @@ - argument 1 = ../pspw_stress.nw - + argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/pspw_stress/pspw_stress.nw + ============================== echo of input deck ============================== @@ -37,6 +37,7 @@ nwpw mulliken lcao #old default end +set nwpw:cutoff_boot_psi .false. set nwpw:lcao_iterations 20 set nwpw:minimizer 2 #set nwpw:lmbfgs_size 1 @@ -46,7 +47,7 @@ set nwpw:minimizer 2 task pspw energy nwpw - tolerances 1.0d-9 1.0d-9 + tolerances 1d-12 1d-12 end driver clear @@ -59,26 +60,26 @@ task pspw optimize - - - Northwest Computational Chemistry Package (NWChem) 6.1.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2012 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -94,20 +95,21 @@ task pspw optimize Job information --------------- - hostname = WE24397 - program = nwchem - date = Fri May 17 10:59:07 2013 + hostname = durian + program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem + date = Mon Jan 16 17:51:01 2023 - compiled = Thu_May_16_16:03:06_2013 - source = /Users/bylaska/nwchem-releases/nwchem - nwchem branch = Development - nwchem revision = 24142 - ga revision = 10354 - input = ../pspw_stress.nw + compiled = Tue_Dec_13_14:54:27_2022 + source = /home/edo/nwchem/nwchem.oct + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-2075-g1766b18b9d + ga revision = 5.8.1 + use scalapack = T + input = /home/edo/nwchem/nwchem.oct/QA/tests/pspw_stress/pspw_stress.nw prefix = SiC.stress. data base = ./SiC.stress.db status = startup - nproc = 1 + nproc = 2 time left = -1s @@ -115,38 +117,38 @@ task pspw optimize Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + heap = 283637710 doubles = 2164.0 Mbytes + stack = 283637705 doubles = 2164.0 Mbytes + global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack) + total = 729354106 doubles = 5564.5 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + testing unit cell optimization ------------------------------ - + !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Si 14.0000 4.13850000 4.13850000 4.13850000 @@ -157,32 +159,32 @@ task pspw optimize 6 C 6.0000 2.06925000 2.06925000 6.20775000 7 C 6.0000 2.06925000 6.20775000 2.06925000 8 C 6.0000 6.20775000 2.06925000 2.06925000 - + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - + a1=< 8.277 0.000 0.000 > a2=< 0.000 8.277 0.000 > a3=< 0.000 0.000 8.277 > a= 8.277 b= 8.277 c= 8.277 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 567.0 - + reciprocal lattice vectors in a.u. - + b1=< 0.759 0.000 -0.000 > b2=< -0.000 0.759 -0.000 > b3=< 0.000 0.000 0.759 > - + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -225,7 +227,7 @@ task pspw optimize * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -236,44 +238,38 @@ task pspw optimize * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:07 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:01 2023 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for Si - + Generated formatted_filename: ./Si.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for C - + Generated formatted_filename: ./C.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: - + NWCHEM_NWPW_LIBRARY set to: + Generated formatted atomic orbitals, filename: ./Si.aorb library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: - + NWCHEM_NWPW_LIBRARY set to: + Generated formatted atomic orbitals, filename: ./C.aorb - + lcao guess, initial psi:SiC.stress.movecs - - spin, nalpha, nbeta: 1 16 0 + - spin, nalpha, nbeta: 1 16 + 0 input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -289,7 +285,7 @@ task pspw optimize local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -297,15 +293,15 @@ task pspw optimize local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default @@ -319,14 +315,14 @@ task pspw optimize alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 567.0 - density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.63 and 8 - madelung= 1.76011888 + density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.63 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.13464101) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -337,119 +333,115 @@ task pspw optimize ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:12 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:04 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - - 15 steepest descent iterations performed - 10 -0.3835150352E+02 -0.85545E-03 0.12925E-01 - 20 -0.3835360239E+02 -0.80707E-05 0.33838E-04 - 30 -0.3835361562E+02 -0.15722E-07 0.14723E-06 - 40 -0.3835361563E+02 -0.55054E-08 0.24830E-10 + 10 -0.3835035484E+02 -0.13091E-02 0.22136E-01 + - 10 steepest descent iterations performed + 20 -0.3835349666E+02 -0.38929E-04 0.91694E-04 + 30 -0.3835359628E+02 -0.34501E-05 0.30835E-05 + 40 -0.3835361023E+02 -0.15923E-06 0.26379E-06 + 50 -0.3835361522E+02 -0.20400E-06 0.11749E-06 + - 10 steepest descent iterations performed + 60 -0.3835361540E+02 -0.79693E-07 0.25123E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:13 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:05 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835361563E+02 ( -0.47942E+01/ion) - total orbital energy: 0.4621733767E+01 ( 0.28886E+00/electron) - hartree energy : 0.5074238476E+01 ( 0.31714E+00/electron) - exc-corr energy : -0.1221472379E+02 ( -0.76342E+00/electron) + total energy : -0.3835361540E+02 ( -0.47942E+01/ion) + total orbital energy: 0.4621506705E+01 ( 0.28884E+00/electron) + hartree energy : 0.5073988234E+01 ( 0.31712E+00/electron) + exc-corr energy : -0.1221465153E+02 ( -0.76342E+00/electron) ion-ion energy : -0.4165217770E+02 ( -0.52065E+01/ion) - kinetic (planewave) : 0.2392885539E+02 ( 0.14956E+01/electron) - V_local (planewave) : -0.1609684823E+02 ( -0.10061E+01/electron) - V_nl (planewave) : 0.2607040213E+01 ( 0.16294E+00/electron) - V_Coul (planewave) : 0.1014847695E+02 ( 0.63428E+00/electron) - V_xc. (planewave) : -0.1596579057E+02 ( -0.99786E+00/electron) - Virial Coefficient : -0.8068552093E+00 + kinetic (planewave) : 0.2392874098E+02 ( 0.14955E+01/electron) + V_local (planewave) : -0.1609634578E+02 ( -0.10060E+01/electron) + V_nl (planewave) : 0.2606830394E+01 ( 0.16293E+00/electron) + V_Coul (planewave) : 0.1014797647E+02 ( 0.63425E+00/electron) + V_xc. (planewave) : -0.1596569536E+02 ( -0.99786E+00/electron) + Virial Coefficient : -0.8068637749E+00 orbital energies: - 0.3523749E+00 ( 9.589eV) - 0.3523748E+00 ( 9.589eV) - 0.3523748E+00 ( 9.589eV) - 0.2299281E+00 ( 6.257eV) - 0.2299281E+00 ( 6.257eV) - 0.2299281E+00 ( 6.257eV) - 0.2299277E+00 ( 6.257eV) - 0.2299276E+00 ( 6.257eV) - 0.2299276E+00 ( 6.257eV) - 0.5604761E-01 ( 1.525eV) - 0.5604605E-01 ( 1.525eV) - 0.5604548E-01 ( 1.525eV) - -0.2570485E-01 ( -0.699eV) - -0.2570488E-01 ( -0.699eV) - -0.2570490E-01 ( -0.699eV) - -0.2168493E+00 ( -5.901eV) + 0.3523652E+00 ( 9.588eV) + 0.3523650E+00 ( 9.588eV) + 0.3523641E+00 ( 9.588eV) + 0.2299218E+00 ( 6.257eV) + 0.2299217E+00 ( 6.257eV) + 0.2299214E+00 ( 6.257eV) + 0.2299213E+00 ( 6.257eV) + 0.2299205E+00 ( 6.257eV) + 0.2299205E+00 ( 6.257eV) + 0.5604252E-01 ( 1.525eV) + 0.5604250E-01 ( 1.525eV) + 0.5604173E-01 ( 1.525eV) + -0.2571325E-01 ( -0.700eV) + -0.2571363E-01 ( -0.700eV) + -0.2571374E-01 ( -0.700eV) + -0.2168543E+00 ( -5.901eV) - Total PSPW energy : -0.3835361563E+02 + Total PSPW energy : -0.3835361540E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, -0.0000, -0.0000 ) -spin down ( 0.0000, -0.0000, -0.0000 ) - total ( 0.0000, -0.0000, -0.0000 ) +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) ionic ( 1.0346, 1.0346, 1.0346 ) -crystal ( -0.0000, -0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye == Molecular Dipole wrt Center of Mass == mu = ( 33.1080, 33.1080, 33.1080 ) au |mu| = 57.3447 au, 145.7474 Debye - + == Si.psp1 expansion coefficients == ATOM S P D F Si : 0.21344E+00 0.34796E+00 - - - + + + == C.psp1 expansion coefficients == ATOM S P D F C : 0.68653E+00 0.19338E+01 - - - + + + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - + + 8 + Si 2.189999 2.189999 2.189999 Si 0.000000 0.000000 2.189999 Si 0.000000 2.189999 0.000000 @@ -464,8 +456,8 @@ C -1.095000 1.095000 1.095000 Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -477,359 +469,99 @@ C -1.095000 1.095000 1.095000 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35237E+00 ( 9.589eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.70487E+00 E= 0.35237E+00 ( 9.588eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01399 -0.08327 0.06501 -0.05321 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.01399 -0.08322 0.06501 -0.05325 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.01400 -0.08322 0.06510 -0.05321 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.01401 -0.08327 0.06510 -0.05325 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.23600 0.34184 -0.26714 0.21859 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.23601 0.34185 -0.26715 0.21859 - s - 7 C 0 0.00000 0.00003 - px pz py - 7 C 1 0.23600 0.34184 -0.26715 0.21858 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.23601 0.34185 -0.26715 0.21858 - - -=== DISTRIBUTION === - - 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 - 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35237E+00 ( 9.589eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.01399 0.00105 -0.07412 -0.09216 + 1 Si 1 0.01399 0.01111 -0.08511 -0.08136 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01400 0.00098 -0.07411 -0.09223 + 2 Si 1 0.01399 0.01108 -0.08511 -0.08136 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01399 0.00098 -0.07415 -0.09215 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.01400 0.00105 -0.07415 -0.09222 - s - 5 C 0 0.00000 0.00003 - px pz py - 5 C 1 0.23600 -0.00417 0.30442 0.37857 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.23600 -0.00417 0.30441 0.37857 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.23600 -0.00417 0.30441 0.37857 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.23601 -0.00418 0.30442 0.37858 - - -=== DISTRIBUTION === - - 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 - 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35237E+00 ( 9.589eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.01399 0.08402 0.06534 -0.05159 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.01400 0.08408 0.06534 -0.05162 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.01400 0.08408 0.06532 -0.05159 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.01399 0.08402 0.06532 -0.05162 - s - 5 C 0 0.00000 -0.00000 - px pz py - 5 C 1 0.23600 -0.34515 -0.26827 0.21191 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.23600 -0.34515 -0.26827 0.21191 - s - 7 C 0 0.00000 0.00002 - px pz py - 7 C 1 0.23601 -0.34515 -0.26827 0.21191 - s - 8 C 0 0.00000 -0.00002 - px pz py - 8 C 1 0.23600 -0.34515 -0.26827 0.21191 - - -=== DISTRIBUTION === - - 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 - 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.20226 -0.09176 0.07291 -0.43420 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.00580 0.02193 -0.07291 -0.00124 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.18945 -0.02193 -0.02145 0.43417 + 3 Si 1 0.01399 0.01108 -0.08511 -0.08136 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00888 0.09176 0.02144 0.00127 + 4 Si 1 0.01399 0.01111 -0.08511 -0.08136 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 0.00001 px pz py - 5 C 1 0.16317 0.23203 0.33032 -0.01482 + 5 C 1 0.23601 -0.04558 0.34962 0.33421 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20553 0.29424 -0.33032 0.09922 + 6 C 1 0.23601 -0.04558 0.34962 0.33421 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.23601 -0.04558 0.34962 0.33421 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.23601 -0.04558 0.34962 0.33421 + + +=== DISTRIBUTION === + + 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 + 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.70486E+00 E= 0.35237E+00 ( 9.588eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.01399 0.00128 -0.08163 0.08557 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.01399 0.00130 -0.08163 0.08557 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.01399 0.00130 -0.08163 0.08557 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.01399 0.00128 -0.08163 0.08557 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.23601 -0.00529 0.33531 -0.35150 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.23601 -0.00529 0.33532 -0.35150 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.12401 -0.29424 -0.19291 0.01482 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.10090 -0.23204 0.19292 -0.09922 - - -=== DISTRIBUTION === - - 1(Si ) 0.2023 2(Si ) 0.0058 3(Si ) 0.1894 4(Si ) 0.0089 - 5(C ) 0.1632 6(C ) 0.2055 7(C ) 0.1240 8(C ) 0.1009 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17397 -0.10234 -0.40110 -0.05113 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.18698 -0.16160 0.40107 0.00216 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.03184 0.16160 -0.05583 0.05113 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.01360 0.10234 0.05586 -0.00215 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.22899 0.30572 -0.00361 0.36813 - s - 6 C 0 0.00000 -0.00000 - px pz py - 6 C 1 0.06320 -0.24653 0.00361 -0.04913 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.20092 0.24653 -0.06801 -0.36813 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.10050 -0.30572 0.06801 0.04913 - - -=== DISTRIBUTION === - - 1(Si ) 0.1740 2(Si ) 0.1870 3(Si ) 0.0318 4(Si ) 0.0136 - 5(C ) 0.2290 6(C ) 0.0632 7(C ) 0.2009 8(C ) 0.1005 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.17141 -0.38688 0.09985 0.10847 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.01055 0.02388 -0.09984 -0.00342 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.04353 -0.02388 -0.17663 -0.10847 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.18089 0.38689 0.17662 0.00341 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.03565 -0.01709 0.18061 0.05230 - s - 6 C 0 0.00000 -0.00001 - px pz py - 6 C 1 0.19403 -0.10989 -0.18061 0.38644 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.11456 0.10988 0.31584 -0.05230 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.24938 0.01709 -0.31583 -0.38644 - - -=== DISTRIBUTION === - - 1(Si ) 0.1714 2(Si ) 0.0106 3(Si ) 0.0435 4(Si ) 0.1809 - 5(C ) 0.0356 6(C ) 0.1940 7(C ) 0.1146 8(C ) 0.2494 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.02928 -0.07438 -0.15409 0.00295 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.18042 0.38183 0.15407 -0.10432 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.16304 -0.38183 0.13129 -0.00295 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.03365 0.07438 -0.13127 0.10432 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.05027 0.07504 0.21086 -0.01335 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.17505 0.04748 -0.21087 -0.35823 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.11838 -0.04748 0.34051 0.01335 + 7 C 1 0.23601 -0.00529 0.33531 -0.35150 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.24991 -0.07504 -0.34051 0.35823 + 8 C 1 0.23601 -0.00529 0.33531 -0.35150 === DISTRIBUTION === - 1(Si ) 0.0293 2(Si ) 0.1804 3(Si ) 0.1630 4(Si ) 0.0336 - 5(C ) 0.0503 6(C ) 0.1750 7(C ) 0.1184 8(C ) 0.2499 + 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 + 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 == ANGULAR MOMENTUM POPULATIONS === @@ -841,411 +573,671 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.01260 -0.11179 -0.00185 0.00998 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.13201 -0.00657 0.00185 0.36327 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.05873 0.00657 0.24205 -0.00998 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.20305 0.11179 -0.24205 -0.36327 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.26212 -0.37070 0.27708 0.21891 - s - 6 C 0 0.00000 -0.00000 - px pz py - 6 C 1 0.08899 -0.08040 -0.27708 -0.07586 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.07686 0.08040 -0.14990 -0.21891 - s - 8 C 0 0.00000 -0.00000 - px pz py - 8 C 1 0.16565 0.37070 0.14991 0.07586 - - -=== DISTRIBUTION === - - 1(Si ) 0.0126 2(Si ) 0.1320 3(Si ) 0.0587 4(Si ) 0.2030 - 5(C ) 0.2621 6(C ) 0.0890 7(C ) 0.0769 8(C ) 0.1656 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.70486E+00 E= 0.35236E+00 ( 9.588eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.02008 -0.12880 0.05742 0.01377 + 1 Si 1 0.01399 0.11773 0.00892 0.00672 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.09382 -0.17375 -0.05743 -0.24562 + 2 Si 1 0.01399 0.11774 0.00892 0.00674 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12298 0.17375 0.30430 -0.01377 + 3 Si 1 0.01399 0.11774 0.00891 0.00672 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.16952 0.12880 -0.30430 0.24562 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.15022 -0.07848 -0.18391 0.33202 - s - 6 C 0 0.00000 -0.00000 - px pz py - 6 C 1 0.16362 0.35870 0.18392 0.03364 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.25569 -0.35870 0.12959 -0.33202 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.02408 0.07848 -0.12958 -0.03364 - - -=== DISTRIBUTION === - - 1(Si ) 0.0201 2(Si ) 0.0938 3(Si ) 0.1230 4(Si ) 0.1695 - 5(C ) 0.1502 6(C ) 0.1636 7(C ) 0.2557 8(C ) 0.0241 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56048E-01 ( 1.525eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.19943 0.44657 - px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 - s - 2 Si 0 0.01980 -0.14072 - px pz py - 2 Si 1 0.00000 0.00000 -0.00000 0.00000 - s - 3 Si 0 0.03791 -0.19471 - px pz py - 3 Si 1 0.00000 0.00000 0.00000 -0.00000 - s - 4 Si 0 0.01235 -0.11111 - px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18263 0.27615 0.25177 0.20732 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.18263 -0.27615 0.25177 -0.20732 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18263 -0.27615 -0.25177 0.20732 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.18263 0.27615 -0.25177 -0.20732 - - -=== DISTRIBUTION === - - 1(Si ) 0.1994 2(Si ) 0.0198 3(Si ) 0.0379 4(Si ) 0.0123 - 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2695 0.7305 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56046E-01 ( 1.525eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00175 -0.04188 - px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 - s - 2 Si 0 0.10074 0.31740 - px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 - s - 3 Si 0 0.15348 -0.39177 - px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 - s - 4 Si 0 0.01351 0.11624 - px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 4 Si 1 0.01399 0.11773 0.00891 0.00674 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18263 0.06122 0.22682 -0.35698 + 5 C 1 0.23601 -0.48364 -0.03662 -0.02765 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00001 px pz py - 6 C 1 0.18263 -0.06122 0.22682 0.35698 + 6 C 1 0.23601 -0.48364 -0.03662 -0.02765 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18263 -0.06122 -0.22682 -0.35698 - s - 8 C 0 0.00000 -0.00000 - px pz py - 8 C 1 0.18263 0.06122 -0.22682 0.35698 - - -=== DISTRIBUTION === - - 1(Si ) 0.0018 2(Si ) 0.1007 3(Si ) 0.1535 4(Si ) 0.0135 - 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2695 0.7305 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56045E-01 ( 1.525eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00094 0.03069 - px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 - s - 2 Si 0 0.08157 0.28561 - px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 - s - 3 Si 0 0.01072 0.10355 - px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 - s - 4 Si 0 0.17626 -0.41983 - px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18263 -0.32035 0.26037 0.11050 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18263 0.32035 0.26037 -0.11050 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18263 0.32035 -0.26037 0.11050 + 7 C 1 0.23601 -0.48364 -0.03662 -0.02765 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18263 -0.32035 -0.26037 -0.11050 + 8 C 1 0.23601 -0.48364 -0.03662 -0.02765 === DISTRIBUTION === - 1(Si ) 0.0009 2(Si ) 0.0816 3(Si ) 0.0107 4(Si ) 0.1763 - 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 + 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 + 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.2695 0.7305 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17134 -0.28712 0.29593 -0.03645 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.17135 0.28713 0.29593 0.03645 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.17134 0.28713 -0.29593 -0.03645 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.17135 -0.28713 -0.29593 0.03645 - s - 5 C 0 0.00035 0.01873 - px pz py - 5 C 1 0.00000 0.00000 -0.00000 0.00000 - s - 6 C 0 0.17617 -0.41973 - px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00001 - s - 7 C 0 0.00094 0.03066 - px pz py - 7 C 1 0.00000 0.00000 -0.00000 -0.00000 - s - 8 C 0 0.13715 0.37034 - px pz py - 8 C 1 0.00000 -0.00000 0.00000 0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 - 5(C ) 0.0004 6(C ) 0.1762 7(C ) 0.0009 8(C ) 0.1372 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3146 0.6854 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17134 -0.09847 -0.04635 0.39937 + 1 Si 1 0.19480 -0.43280 0.03969 -0.07689 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17134 0.09847 -0.04635 -0.39937 + 2 Si 1 0.00907 0.04987 -0.03969 0.07077 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17135 0.09847 0.04635 0.39938 + 3 Si 1 0.00928 -0.04987 -0.02976 0.07688 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17135 -0.09847 0.04635 -0.39938 + 4 Si 1 0.19321 0.43280 0.02976 -0.07076 s - 5 C 0 0.02974 -0.17247 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.00000 -0.00000 0.00000 0.00000 + 5 C 1 0.18099 -0.00230 0.38092 0.18943 s - 6 C 0 0.05535 0.23527 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00000 + 6 C 1 0.21993 0.00970 -0.38092 0.27339 s - 7 C 0 0.13594 -0.36871 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00000 + 7 C 1 0.07697 -0.00970 0.20246 -0.18944 s - 8 C 0 0.09357 0.30590 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.00000 -0.00000 0.00000 0.00000 + 8 C 1 0.11574 0.00230 -0.20246 -0.27339 === DISTRIBUTION === - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 - 5(C ) 0.0297 6(C ) 0.0554 7(C ) 0.1359 8(C ) 0.0936 + 1(Si ) 0.1948 2(Si ) 0.0091 3(Si ) 0.0093 4(Si ) 0.1932 + 5(C ) 0.1810 6(C ) 0.2199 7(C ) 0.0770 8(C ) 0.1157 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3146 0.6854 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.00289 -0.05032 -0.00786 0.01735 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.20006 -0.44662 0.00786 0.02314 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.20006 0.44662 -0.01697 -0.01735 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.00336 0.05032 0.01697 -0.02314 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.14269 -0.00947 -0.23599 0.29480 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.15077 -0.03948 0.23599 0.30581 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.14751 0.03948 -0.24299 -0.29480 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.15266 0.00947 0.24299 -0.30581 + + +=== DISTRIBUTION === + + 1(Si ) 0.0029 2(Si ) 0.2001 3(Si ) 0.2001 4(Si ) 0.0034 + 5(C ) 0.1427 6(C ) 0.1508 7(C ) 0.1475 8(C ) 0.1527 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.09410 0.03769 -0.22766 -0.20211 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.10851 -0.00446 0.22766 0.23803 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.09327 0.00446 0.22890 0.20211 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.11048 -0.03769 -0.22890 -0.23803 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.12381 -0.02246 0.24053 0.25583 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.14591 -0.02096 -0.24053 -0.29600 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.15085 0.02096 -0.29148 -0.25583 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.17308 0.02246 0.29148 0.29600 + + +=== DISTRIBUTION === + + 1(Si ) 0.0941 2(Si ) 0.1085 3(Si ) 0.0933 4(Si ) 0.1105 + 5(C ) 0.1238 6(C ) 0.1459 7(C ) 0.1508 8(C ) 0.1731 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17134 -0.28143 -0.28569 -0.10255 + 1 Si 1 0.09306 0.10830 0.20882 -0.19422 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17135 0.28144 -0.28570 0.10255 + 2 Si 1 0.10073 -0.00229 -0.20882 0.23900 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17134 0.28144 0.28569 -0.10255 + 3 Si 1 0.09072 0.00229 -0.23021 0.19422 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17135 -0.28144 0.28570 0.10255 + 4 Si 1 0.12184 -0.10830 0.23021 -0.23900 s - 5 C 0 0.20587 0.45373 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.00000 -0.00000 -0.00001 -0.00001 + 5 C 1 0.14672 -0.01414 0.19497 -0.32939 s - 6 C 0 0.00443 -0.06659 + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.08012 -0.03999 -0.19497 0.20126 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.21810 0.03998 -0.32864 0.32939 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.14871 0.01414 0.32864 -0.20126 + + +=== DISTRIBUTION === + + 1(Si ) 0.0931 2(Si ) 0.1007 3(Si ) 0.0907 4(Si ) 0.1218 + 5(C ) 0.1467 6(C ) 0.0801 7(C ) 0.2181 8(C ) 0.1487 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.10965 -0.00138 0.23428 0.23401 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.09689 0.00711 -0.23428 0.20482 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10634 -0.00711 0.22701 -0.23401 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.09349 0.00139 -0.22701 -0.20482 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.29611 -0.54396 -0.01251 -0.00785 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.00034 0.01357 0.01251 0.00093 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.00076 -0.01357 0.02278 0.00785 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.29641 0.54396 -0.02278 -0.00093 + + +=== DISTRIBUTION === + + 1(Si ) 0.1096 2(Si ) 0.0969 3(Si ) 0.1063 4(Si ) 0.0935 + 5(C ) 0.2961 6(C ) 0.0003 7(C ) 0.0008 8(C ) 0.2964 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.11504 -0.01358 -0.22632 0.25226 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.09428 0.03399 0.22632 0.20471 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10988 -0.03399 -0.21233 -0.25226 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.08717 0.01358 0.21233 -0.20471 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.00014 -0.01107 0.00001 -0.00388 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.29337 -0.54124 -0.00001 -0.02079 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.29626 0.54124 0.05749 0.00388 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.00386 0.01107 -0.05749 0.02079 + + +=== DISTRIBUTION === + + 1(Si ) 0.1150 2(Si ) 0.0943 3(Si ) 0.1099 4(Si ) 0.0872 + 5(C ) 0.0001 6(C ) 0.2934 7(C ) 0.2963 8(C ) 0.0039 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56043E-01 ( 1.525eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.09077 0.30128 + px pz py + 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 2 Si 0 0.03253 0.18035 + px pz py + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 3 Si 0 0.01390 -0.11789 + px pz py + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 + s + 4 Si 0 0.13231 -0.36374 + px pz py + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18263 -0.05142 0.39647 0.15096 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18263 0.05142 0.39647 -0.15096 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18263 0.05142 -0.39647 0.15096 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18263 -0.05142 -0.39647 -0.15096 + + +=== DISTRIBUTION === + + 1(Si ) 0.0908 2(Si ) 0.0325 3(Si ) 0.0139 4(Si ) 0.1323 + 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2695 0.7305 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56042E-01 ( 1.525eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.02335 -0.15282 + px pz py + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 + s + 2 Si 0 0.11359 0.33703 + px pz py + 2 Si 1 0.00000 0.00000 0.00000 0.00000 + s + 3 Si 0 0.11056 -0.33251 + px pz py + 3 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.02199 0.14830 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18263 -0.00372 0.15164 -0.39952 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18263 0.00372 0.15164 0.39952 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18263 0.00372 -0.15164 -0.39952 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18263 -0.00372 -0.15164 0.39952 + + +=== DISTRIBUTION === + + 1(Si ) 0.0234 2(Si ) 0.1136 3(Si ) 0.1106 4(Si ) 0.0220 + 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2695 0.7305 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56042E-01 ( 1.525eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.08800 -0.29665 + px pz py + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 + s + 2 Si 0 0.05601 0.23666 + px pz py + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 3 Si 0 0.07766 0.27868 + px pz py + 3 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.04782 -0.21869 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18263 -0.42423 -0.04939 -0.01480 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18262 0.42423 -0.04939 0.01480 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18263 0.42423 0.04939 -0.01479 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18263 -0.42423 0.04939 0.01479 + + +=== DISTRIBUTION === + + 1(Si ) 0.0880 2(Si ) 0.0560 3(Si ) 0.0777 4(Si ) 0.0478 + 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2695 0.7305 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25255E+01 E=-0.25713E-01 ( -0.700eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17135 0.39017 -0.06042 0.12438 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17135 -0.39017 -0.06042 -0.12438 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17135 -0.39017 0.06042 0.12438 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17135 0.39017 0.06042 -0.12438 + s + 5 C 0 0.09466 -0.30767 + px pz py + 5 C 1 0.00000 0.00000 0.00000 0.00000 + s + 6 C 0 0.15174 0.38954 + px pz py + 6 C 1 0.00000 0.00000 0.00000 0.00000 + s + 7 C 0 0.01936 0.13913 + px pz py + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + s + 8 C 0 0.04884 -0.22100 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1714 2(Si ) 0.1714 3(Si ) 0.1714 4(Si ) 0.1714 + 5(C ) 0.0947 6(C ) 0.1517 7(C ) 0.0194 8(C ) 0.0488 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3146 0.6854 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25255E+01 E=-0.25714E-01 ( -0.700eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17135 -0.02780 0.33047 0.24773 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17135 0.02780 0.33047 -0.24773 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17135 0.02780 -0.33047 0.24773 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17135 -0.02780 -0.33047 -0.24773 + s + 5 C 0 0.13905 -0.37289 + px pz py + 5 C 1 0.00000 0.00000 0.00000 0.00000 + s + 6 C 0 0.00561 -0.07489 px pz py 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.09908 -0.31477 + 7 C 0 0.00139 0.03723 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00001 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.00524 -0.07236 + 8 C 0 0.16856 0.41056 + px pz py + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1714 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 + 5(C ) 0.1390 6(C ) 0.0056 7(C ) 0.0014 8(C ) 0.1686 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3146 0.6854 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25255E+01 E=-0.25714E-01 ( -0.700eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17135 0.13546 0.24185 -0.30743 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17135 -0.13546 0.24185 0.30743 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17135 -0.13546 -0.24185 -0.30743 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17135 0.13546 -0.24185 0.30743 + s + 5 C 0 0.00224 -0.04734 + px pz py + 5 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 6 C 0 0.07860 -0.28036 + px pz py + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 7 C 0 0.21521 0.46390 + px pz py + 7 C 1 0.00000 -0.00000 0.00000 0.00000 + s + 8 C 0 0.01855 -0.13620 px pz py 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1714 - 5(C ) 0.2059 6(C ) 0.0044 7(C ) 0.0991 8(C ) 0.0052 + 1(Si ) 0.1714 2(Si ) 0.1714 3(Si ) 0.1714 4(Si ) 0.1714 + 5(C ) 0.0022 6(C ) 0.0786 7(C ) 0.2152 8(C ) 0.0186 == ANGULAR MOMENTUM POPULATIONS === @@ -1261,21 +1253,21 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.15164 -0.38941 + 1 Si 0 0.15164 -0.38942 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 2 Si 0 0.15164 -0.38941 + 2 Si 0 0.15164 -0.38942 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 3 Si 0 0.15164 -0.38941 + 3 Si 0 0.15164 -0.38942 px pz py - 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 3 Si 1 0.00000 0.00000 0.00000 0.00000 s 4 Si 0 0.15164 -0.38942 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 5 C 0 0.09836 -0.31362 px pz py @@ -1283,15 +1275,15 @@ NO ATOM L POPULATION s 6 C 0 0.09836 -0.31362 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09836 -0.31362 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s 8 C 0 0.09836 -0.31362 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -1304,30 +1296,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51935 0.35376 1.16559 - 1 Si DOWN 1.51935 0.35376 1.16559 - 2 Si UP 1.51936 0.35376 1.16560 - 2 Si DOWN 1.51936 0.35376 1.16560 - 3 Si UP 1.51936 0.35376 1.16560 - 3 Si DOWN 1.51936 0.35376 1.16560 - 4 Si UP 1.51939 0.35376 1.16563 - 4 Si DOWN 1.51939 0.35376 1.16563 - 5 C UP 2.48064 0.33432 2.14631 - 5 C DOWN 2.48064 0.33432 2.14631 - 6 C UP 2.48064 0.33432 2.14632 - 6 C DOWN 2.48064 0.33432 2.14632 - 7 C UP 2.48064 0.33432 2.14632 - 7 C DOWN 2.48064 0.33432 2.14632 - 8 C UP 2.48064 0.33432 2.14632 - 8 C DOWN 2.48064 0.33432 2.14632 + 1 Si UP 1.51932 0.35377 1.16555 + 1 Si DOWN 1.51932 0.35377 1.16555 + 2 Si UP 1.51933 0.35377 1.16556 + 2 Si DOWN 1.51933 0.35377 1.16556 + 3 Si UP 1.51932 0.35377 1.16556 + 3 Si DOWN 1.51932 0.35377 1.16556 + 4 Si UP 1.51933 0.35377 1.16556 + 4 Si DOWN 1.51933 0.35377 1.16556 + 5 C UP 2.48068 0.33430 2.14637 + 5 C DOWN 2.48068 0.33430 2.14637 + 6 C UP 2.48068 0.33430 2.14637 + 6 C DOWN 2.48068 0.33430 2.14637 + 7 C UP 2.48067 0.33430 2.14637 + 7 C DOWN 2.48067 0.33430 2.14637 + 8 C UP 2.48068 0.33430 2.14637 + 8 C DOWN 2.48068 0.33430 2.14637 @@ -1337,7 +1329,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.20% 82.80% 0.00% 0.00% UP 17.20% 82.80% 0.00% 0.00% TOTAL 17.20% 82.80% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -1346,72 +1338,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -1.713 4.000 2.287 - 2 Si -0.688 4.000 3.313 - 3 Si -1.697 4.000 2.303 - 4 Si -1.659 4.000 2.341 - 5 C -4.691 4.000 -0.691 - 6 C -7.332 4.000 -3.332 - 7 C -7.090 4.000 -3.090 - 8 C -7.066 4.000 -3.066 - Total Q -31.936 32.000 0.064 - - + 1 Si -2.614 4.000 1.386 + 2 Si -2.614 4.000 1.386 + 3 Si -2.614 4.000 1.386 + 4 Si -2.614 4.000 1.386 + 5 C -5.386 4.000 -1.386 + 6 C -5.386 4.000 -1.386 + 7 C -5.386 4.000 -1.386 + 8 C -5.386 4.000 -1.386 + Total Q -32.000 32.000 -0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -7.785 13.896 -7.824 - 2 Si 4.000 9.688 -17.539 7.164 - 3 Si 4.000 -7.560 13.482 -7.619 - 4 Si 4.000 -6.866 12.236 -7.029 - 5 C 4.000 37.176 -63.242 21.375 - 6 C 4.000 4.051 -1.523 -9.859 - 7 C 4.000 -6.301 14.219 -15.008 - 8 C 4.000 -6.512 14.641 -15.195 + 1 Si 4.000 2.165 -1.348 -3.431 + 2 Si 4.000 2.165 -1.348 -3.431 + 3 Si 4.000 2.165 -1.348 -3.431 + 4 Si 4.000 2.165 -1.348 -3.431 + 5 C 4.000 1.986 -2.291 -5.081 + 6 C 4.000 1.986 -2.291 -5.081 + 7 C 4.000 1.986 -2.291 -5.080 + 8 C 4.000 1.986 -2.291 -5.081 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + 1 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 2 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 0.00000 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) - (ion) =( 0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00000 0.00000 ) - 5 C Atomic Electric Field =( 0.00001 -0.00002 -0.00003 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( 0.00001 -0.00002 -0.00003 ) - 6 C Atomic Electric Field =( 0.00001 0.00003 -0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00001 0.00003 -0.00000 ) - 7 C Atomic Electric Field =( -0.00001 -0.00002 0.00003 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) (ion) =( -0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00001 -0.00002 0.00003 ) - 8 C Atomic Electric Field =( -0.00001 0.00002 0.00000 ) - (ion) =( 0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00001 0.00002 0.00000 ) + (electronic) =( -0.00000 -0.00001 -0.00000 ) + 6 C Atomic Electric Field =( 0.00001 0.00001 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00001 0.00001 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -1419,57 +1411,62 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.454619E+01 - main loop : 0.992656E+00 - epilogue : 0.173389E+00 - total : 0.571223E+01 - cputime/step: 0.115425E-01 ( 86 evalulations, 31 linesearches) + prologue : 0.303887E+01 + main loop : 0.140160E+01 + epilogue : 0.114855E+00 + total : 0.455532E+01 + cputime/step: 0.637089E-02 ( 220 evalulations, 52 linesearches) Time spent doing total step percent - total time : 0.571309E+01 0.664313E-01 100.0 % - i/o time : 0.112275E+01 0.130552E-01 19.7 % - FFTs : 0.262940E+00 0.305744E-02 4.6 % - dot products : 0.128993E+00 0.149991E-02 2.3 % - geodesic : 0.175939E+00 0.204580E-02 3.1 % - ffm_dgemm : 0.281163E-01 0.326934E-03 0.5 % - fmf_dgemm : 0.137820E+00 0.160255E-02 2.4 % - m_diagonalize : 0.340530E-02 0.395966E-04 0.1 % - exchange correlation : 0.815651E-01 0.948432E-03 1.4 % - local pseudopotentials : 0.236988E-03 0.275568E-05 0.0 % - non-local pseudopotentials : 0.202941E+00 0.235978E-02 3.6 % - hartree potentials : 0.253835E-02 0.295157E-04 0.0 % - ion-ion interaction : 0.195048E+00 0.226800E-02 3.4 % - structure factors : 0.940732E+00 0.109387E-01 16.5 % - phase factors : 0.250330E-04 0.291081E-06 0.0 % - masking and packing : 0.589550E+00 0.685523E-02 10.3 % - queue fft : 0.270411E+00 0.314431E-02 4.7 % - queue fft (serial) : 0.183568E+00 0.213452E-02 3.2 % - queue fft (message passing): 0.774941E-01 0.901094E-03 1.4 % - - >>> JOB COMPLETED AT Fri May 17 10:59:13 2013 <<< - - Task times cpu: 5.1s wall: 5.7s - + total time : 0.455807E+01 0.207185E-01 100.0 % + i/o time : 0.418777E+00 0.190353E-02 9.2 % + FFTs : 0.298780E+00 0.135809E-02 6.6 % + dot products : 0.183347E+00 0.833396E-03 4.0 % + geodesic : 0.180523E+00 0.820560E-03 4.0 % + ffm_dgemm : 0.110310E-01 0.501410E-04 0.2 % + fmf_dgemm : 0.380835E-01 0.173107E-03 0.8 % + mmm_dgemm : 0.155160E-02 0.705274E-05 0.0 % + m_diagonalize : 0.101665E-01 0.462116E-04 0.2 % + exchange correlation : 0.679730E-01 0.308968E-03 1.5 % + local pseudopotentials : 0.112879E-03 0.513086E-06 0.0 % + non-local pseudopotentials : 0.893242E-01 0.406019E-03 2.0 % + hartree potentials : 0.463240E-02 0.210564E-04 0.1 % + ion-ion interaction : 0.311653E-01 0.141661E-03 0.7 % + structure factors : 0.815146E+00 0.370521E-02 17.9 % + phase factors : 0.757700E-04 0.344409E-06 0.0 % + masking and packing : 0.699100E+00 0.317773E-02 15.3 % + queue fft : 0.855757E+00 0.388981E-02 18.8 % + queue fft (serial) : 0.183472E+00 0.833963E-03 4.0 % + queue fft (message passing): 0.662405E+00 0.301093E-02 14.5 % + non-local psp FFM : 0.568830E-01 0.258559E-03 1.2 % + non-local psp FMF : 0.200920E-01 0.913272E-04 0.4 % + non-local psp FFM A : 0.450486E-02 0.204766E-04 0.1 % + non-local psp FFM B : 0.396241E-01 0.180109E-03 0.9 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:06 2023 <<< + Task times cpu: 4.4s wall: 4.6s + + NWChem Input Module ------------------- - - - + + + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + testing unit cell optimization - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -1494,7 +1491,7 @@ Time spent doing total step percent ------------------- INCLUDING STRESS !!!!!!!!!!!!!!!! - + Using diagonal initial Hessian The initial hessian @@ -1542,7 +1539,7 @@ Time spent doing total step percent 15 -7.8941 6.8232 -6.8232 -7.8941 0.0000 0.0000 44.2522 -0.0000 16 6.8232 -7.8941 6.8232 -6.8232 -1.9127 0.0000 -0.0000 44.2522 17 -6.8232 6.8232 -7.8941 6.8232 0.0000 -1.9127 -0.0000 0.0000 - 18 -7.8941 -6.8232 6.8232 -7.8941 -0.0000 -0.0000 -0.0000 -0.0000 + 18 -7.8941 -6.8232 6.8232 -7.8941 -0.0000 -0.0000 -0.0000 0.0000 19 -6.8232 -7.8941 -6.8232 6.8232 -1.9127 -0.0000 0.0000 -0.0000 20 -6.8232 -6.8232 -7.8941 6.8232 -0.0000 -0.0000 -0.0000 -0.0000 21 -7.8941 6.8232 6.8232 -7.8941 0.0000 -0.0000 -1.9127 -0.0000 @@ -1566,15 +1563,15 @@ Time spent doing total step percent 13 0.0000 -0.0000 -1.9127 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 14 -1.9127 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -1.9127 0.0000 15 -0.0000 -0.0000 0.0000 -0.0000 -1.9127 -0.0000 0.0000 -1.9127 - 16 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -1.9127 -0.0000 0.0000 + 16 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -1.9127 -0.0000 0.0000 17 44.2522 -0.0000 -0.0000 -1.9127 0.0000 -0.0000 -0.0000 -0.0000 18 -0.0000 44.2522 -0.0000 0.0000 -1.9127 0.0000 -0.0000 -1.9127 - 19 -0.0000 -0.0000 44.2522 -0.0000 0.0000 -1.9127 0.0000 -0.0000 - 20 -1.9127 0.0000 -0.0000 44.2522 -0.0000 0.0000 -1.9127 -0.0000 - 21 0.0000 -1.9127 0.0000 -0.0000 44.2522 -0.0000 -0.0000 -0.0000 - 22 -0.0000 0.0000 -1.9127 0.0000 -0.0000 44.2522 -0.0000 -0.0000 - 23 -0.0000 -0.0000 0.0000 -1.9127 -0.0000 -0.0000 44.2522 0.0000 - 24 -0.0000 -1.9127 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 44.2522 + 19 -0.0000 -0.0000 44.2522 0.0000 0.0000 -1.9127 0.0000 -0.0000 + 20 -1.9127 0.0000 0.0000 44.2522 0.0000 0.0000 -1.9127 -0.0000 + 21 0.0000 -1.9127 0.0000 0.0000 44.2522 -0.0000 -0.0000 -0.0000 + 22 -0.0000 0.0000 -1.9127 0.0000 -0.0000 44.2522 -0.0000 0.0000 + 23 -0.0000 -0.0000 0.0000 -1.9127 -0.0000 -0.0000 44.2522 -0.0000 + 24 -0.0000 -1.9127 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 44.2522 25 26 27 28 29 30 31 32 25 2.2082 0.0000 0.0000 0.0000 0.0083 0.0000 0.0000 0.0000 @@ -1596,13 +1593,13 @@ Time spent doing total step percent -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Si 14.0000 4.13850000 4.13850000 4.13850000 @@ -1613,37 +1610,37 @@ Time spent doing total step percent 6 C 6.0000 2.06925000 2.06925000 6.20775000 7 C 6.0000 2.06925000 6.20775000 2.06925000 8 C 6.0000 6.20775000 2.06925000 2.06925000 - + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - + a1=< 8.277 0.000 0.000 > a2=< 0.000 8.277 0.000 > a3=< 0.000 0.000 8.277 > a= 8.277 b= 8.277 c= 8.277 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 567.0 - + reciprocal lattice vectors in a.u. - + b1=< 0.759 0.000 -0.000 > b2=< -0.000 0.759 -0.000 > b3=< 0.000 0.000 0.759 > - + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -1654,23 +1651,16 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:13 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:06 2023 <<< ================ input data ======================== input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -1686,7 +1676,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -1694,15 +1684,15 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default @@ -1716,14 +1706,14 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 567.0 - density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.63 and 8 - madelung= 1.76011888 + density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.63 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.13464101) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1734,72 +1724,82 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:13 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:06 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835361564E+02 -0.90803E-09 0.79073E-10 + 10 -0.3835361547E+02 -0.17764E-14 0.86273E-08 + 20 -0.3835361562E+02 -0.83395E-09 0.17830E-07 + - 10 steepest descent iterations performed + 30 -0.3835361563E+02 0.88818E-14 0.50905E-09 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 40 -0.3835361564E+02 -0.46112E-10 0.30851E-09 + - 10 steepest descent iterations performed + 50 -0.3835361564E+02 -0.70219E-11 0.53258E-10 + 60 -0.3835361564E+02 -0.36220E-11 0.22427E-10 + 70 -0.3835361564E+02 -0.32419E-11 0.44726E-11 + 80 -0.3835361564E+02 -0.17621E-11 0.25480E-11 + 90 -0.3835361564E+02 -0.10409E-11 0.18231E-11 + 100 -0.3835361564E+02 -0.19096E-11 0.15934E-11 + - 10 steepest descent iterations performed + 110 -0.3835361564E+02 0.00000E+00 0.11330E-11 + 120 -0.3835361564E+02 0.17764E-14 0.32010E-29 + *** energy going up. iteration not terminated *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:14 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:13 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.3835361564E+02 ( -0.47942E+01/ion) - total orbital energy: 0.4621696315E+01 ( 0.28886E+00/electron) - hartree energy : 0.5074196718E+01 ( 0.31714E+00/electron) - exc-corr energy : -0.1221471021E+02 ( -0.76342E+00/electron) + total orbital energy: 0.4621680809E+01 ( 0.28886E+00/electron) + hartree energy : 0.5074179369E+01 ( 0.31714E+00/electron) + exc-corr energy : -0.1221470439E+02 ( -0.76342E+00/electron) ion-ion energy : -0.4165217770E+02 ( -0.52065E+01/ion) - kinetic (planewave) : 0.2392882918E+02 ( 0.14956E+01/electron) - V_local (planewave) : -0.1609674239E+02 ( -0.10060E+01/electron) - V_nl (planewave) : 0.2606988765E+01 ( 0.16294E+00/electron) - V_Coul (planewave) : 0.1014839344E+02 ( 0.63427E+00/electron) - V_xc. (planewave) : -0.1596577268E+02 ( -0.99786E+00/electron) - Virial Coefficient : -0.8068565629E+00 + kinetic (planewave) : 0.2392881835E+02 ( 0.14956E+01/electron) + V_local (planewave) : -0.1609669528E+02 ( -0.10060E+01/electron) + V_nl (planewave) : 0.2606964010E+01 ( 0.16294E+00/electron) + V_Coul (planewave) : 0.1014835874E+02 ( 0.63427E+00/electron) + V_xc. (planewave) : -0.1596576501E+02 ( -0.99786E+00/electron) + Virial Coefficient : -0.8068571234E+00 orbital energies: - 0.3523733E+00 ( 9.589eV) - 0.3523733E+00 ( 9.589eV) - 0.3523733E+00 ( 9.589eV) - 0.2299270E+00 ( 6.257eV) - 0.2299270E+00 ( 6.257eV) - 0.2299269E+00 ( 6.257eV) - 0.2299266E+00 ( 6.257eV) - 0.2299265E+00 ( 6.257eV) - 0.2299265E+00 ( 6.257eV) - 0.5604661E-01 ( 1.525eV) - 0.5604530E-01 ( 1.525eV) - 0.5604472E-01 ( 1.525eV) - -0.2570619E-01 ( -0.700eV) - -0.2570621E-01 ( -0.700eV) - -0.2570623E-01 ( -0.700eV) - -0.2168501E+00 ( -5.901eV) + 0.3523727E+00 ( 9.589eV) + 0.3523727E+00 ( 9.589eV) + 0.3523726E+00 ( 9.589eV) + 0.2299263E+00 ( 6.257eV) + 0.2299263E+00 ( 6.257eV) + 0.2299263E+00 ( 6.257eV) + 0.2299263E+00 ( 6.257eV) + 0.2299263E+00 ( 6.257eV) + 0.2299262E+00 ( 6.257eV) + 0.5604516E-01 ( 1.525eV) + 0.5604515E-01 ( 1.525eV) + 0.5604512E-01 ( 1.525eV) + -0.2570669E-01 ( -0.700eV) + -0.2570674E-01 ( -0.700eV) + -0.2570677E-01 ( -0.700eV) + -0.2168505E+00 ( -5.901eV) - Total PSPW energy : -0.3835361564E+02 + Total PSPW energy : -0.3835361564E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, -0.0000, -0.0000 ) -spin down ( 0.0000, -0.0000, -0.0000 ) - total ( 0.0000, -0.0000, -0.0000 ) +spin up ( 0.0000, 0.0000, -0.0000 ) +spin down ( 0.0000, 0.0000, -0.0000 ) + total ( 0.0000, 0.0000, -0.0000 ) ionic ( 1.0346, 1.0346, 1.0346 ) -crystal ( -0.0000, -0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye == Molecular Dipole wrt Center of Mass == @@ -1808,29 +1808,29 @@ mu = ( 33.1080, 33.1080, 33.1080 ) au |mu| = 57.3447 au, 145.7474 Debye -Translation force removed: ( -0.00000 -0.00000 0.00000) +Translation force removed: ( 0.00000 -0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 Si ( -0.00000 -0.00000 -0.00000 ) - 3 Si ( 0.00000 -0.00000 -0.00000 ) - 4 Si ( -0.00000 0.00000 0.00000 ) - 5 C ( -0.00001 -0.00001 0.00000 ) - 6 C ( -0.00001 0.00001 -0.00002 ) - 7 C ( 0.00001 -0.00001 -0.00000 ) - 8 C ( 0.00000 0.00001 0.00002 ) - C.O.M. ( -0.00000 0.00000 0.00000 ) + 1 Si ( 0.000000 -0.000000 0.000000 ) + 2 Si ( -0.000000 -0.000000 -0.000000 ) + 3 Si ( -0.000000 -0.000000 -0.000000 ) + 4 Si ( -0.000000 0.000000 -0.000000 ) + 5 C ( 0.000000 0.000001 0.000001 ) + 6 C ( -0.000001 -0.000001 -0.000001 ) + 7 C ( 0.000001 -0.000001 -0.000000 ) + 8 C ( -0.000000 0.000001 0.000000 ) + C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.426908E-04 - |F|/nion = 0.533635E-05 - max|Fatom|= 0.250177E-04 ( 0.001eV/Angstrom) - + |F| = 0.311989E-05 + |F|/nion = 0.389986E-06 + max|Fatom|= 0.184292E-05 ( 0.000eV/Angstrom) + Outputing formatted_stress_filename: ./Si.vpp2 - + Outputing formatted_stress_filename: ./C.vpp2 @@ -1840,43 +1840,43 @@ Translation force removed: ( -0.00000 -0.00000 0.00000) ============= total gradient ============== - S = ( 0.02048 -0.00000 0.00000 ) + S = ( 0.02048 -0.00000 -0.00000 ) ( -0.00000 0.02048 0.00000 ) - ( 0.00000 0.00000 0.02048 ) + ( -0.00000 0.00000 0.02048 ) =================================================== - |S| = 0.35465E-01 + |S| = 0.35470E-01 pressure = 0.205E-01 au - = 0.602E+01 Mbar - = 0.602E+03 GPa + = 0.603E+01 Mbar + = 0.603E+03 GPa = 0.595E+07 atm - + dE/da = 0.02048 dE/db = 0.02048 dE/dc = 0.02048 dE/dalpha = -0.00000 - dE/dbeta = -0.00000 + dE/dbeta = 0.00000 dE/dgamma = 0.00000 - - - - + + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - + + 8 + Si 2.189999 2.189999 2.189999 Si 0.000000 0.000000 2.189999 Si 0.000000 2.189999 0.000000 @@ -1891,8 +1891,8 @@ C -1.095000 1.095000 1.095000 Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -1908,37 +1908,37 @@ C -1.095000 1.095000 1.095000 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01399 -0.08468 0.06553 -0.05026 + 1 Si 1 0.01399 0.00135 -0.08423 -0.08305 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01399 -0.08464 0.06553 -0.05030 + 2 Si 1 0.01399 0.00134 -0.08423 -0.08305 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01400 -0.08464 0.06562 -0.05026 + 3 Si 1 0.01399 0.00134 -0.08423 -0.08305 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01401 -0.08468 0.06561 -0.05030 + 4 Si 1 0.01399 0.00135 -0.08423 -0.08305 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23600 0.34765 -0.26928 0.20647 + 5 C 1 0.23601 -0.00553 0.34592 0.34105 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23601 0.34766 -0.26928 0.20647 + 6 C 1 0.23601 -0.00553 0.34592 0.34105 s - 7 C 0 0.00000 0.00003 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23600 0.34765 -0.26928 0.20647 + 7 C 1 0.23601 -0.00553 0.34592 0.34105 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23601 0.34765 -0.26928 0.20647 + 8 C 1 0.23601 -0.00553 0.34592 0.34105 === DISTRIBUTION === @@ -1962,35 +1962,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01399 0.00199 -0.07036 -0.09504 + 1 Si 1 0.01399 -0.00001 0.08306 -0.08424 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01400 0.00192 -0.07036 -0.09510 + 2 Si 1 0.01399 -0.00002 0.08306 -0.08424 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01399 0.00192 -0.07039 -0.09504 + 3 Si 1 0.01399 -0.00002 0.08306 -0.08424 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01400 0.00199 -0.07039 -0.09510 + 4 Si 1 0.01399 -0.00001 0.08306 -0.08424 s - 5 C 0 0.00000 0.00003 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23600 -0.00803 0.28899 0.39042 + 5 C 1 0.23601 0.00006 -0.34108 0.34594 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23600 -0.00803 0.28899 0.39042 + 6 C 1 0.23601 0.00006 -0.34108 0.34594 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23600 -0.00803 0.28899 0.39042 + 7 C 1 0.23601 0.00006 -0.34108 0.34594 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23601 -0.00803 0.28899 0.39042 + 8 C 1 0.23601 0.00006 -0.34108 0.34594 === DISTRIBUTION === @@ -2014,35 +2014,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01399 -0.08258 -0.06888 0.04927 + 1 Si 1 0.01399 0.11829 0.00097 0.00093 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01400 -0.08264 -0.06887 0.04929 + 2 Si 1 0.01399 0.11829 0.00097 0.00094 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01400 -0.08264 -0.06886 0.04926 + 3 Si 1 0.01399 0.11829 0.00097 0.00093 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01399 -0.08258 -0.06886 0.04929 + 4 Si 1 0.01399 0.11829 0.00097 0.00094 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23601 0.33923 0.28281 -0.20235 + 5 C 1 0.23601 -0.48577 -0.00397 -0.00384 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23600 0.33923 0.28281 -0.20236 + 6 C 1 0.23601 -0.48577 -0.00397 -0.00384 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23601 0.33923 0.28281 -0.20236 + 7 C 1 0.23601 -0.48577 -0.00397 -0.00384 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23600 0.33923 0.28280 -0.20236 + 8 C 1 0.23601 -0.48577 -0.00397 -0.00384 === DISTRIBUTION === @@ -2066,41 +2066,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.20089 -0.05235 0.12041 -0.42854 + 1 Si 1 0.17148 -0.32713 0.03657 -0.25125 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01679 0.04785 -0.12041 -0.00150 + 2 Si 1 0.02946 0.12750 -0.03657 0.10892 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.18595 -0.04785 -0.00464 0.42853 + 3 Si 1 0.08298 -0.12750 -0.05997 0.25125 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00276 0.05235 0.00463 0.00153 + 4 Si 1 0.12247 0.32713 0.05997 -0.10892 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.14288 0.18992 0.31860 -0.07285 + 5 C 1 0.25635 0.10015 0.49238 0.06229 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21642 0.32984 -0.31860 0.07828 + 6 C 1 0.27964 0.07188 -0.49238 0.17897 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.15310 -0.32984 -0.19750 0.07284 + 7 C 1 0.01230 -0.07188 0.05708 -0.06229 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.08120 -0.18992 0.19750 -0.07829 + 8 C 1 0.04532 -0.10015 -0.05708 -0.17897 === DISTRIBUTION === - 1(Si ) 0.2009 2(Si ) 0.0168 3(Si ) 0.1859 4(Si ) 0.0028 - 5(C ) 0.1429 6(C ) 0.2164 7(C ) 0.1531 8(C ) 0.0812 + 1(Si ) 0.1715 2(Si ) 0.0295 3(Si ) 0.0830 4(Si ) 0.1225 + 5(C ) 0.2563 6(C ) 0.2796 7(C ) 0.0123 8(C ) 0.0453 == ANGULAR MOMENTUM POPULATIONS === @@ -2118,41 +2118,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17158 -0.08101 -0.38868 -0.11808 + 1 Si 1 0.04151 0.14968 -0.11032 -0.08325 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.18074 -0.17228 0.38866 0.00207 + 2 Si 1 0.14387 0.36138 0.11032 -0.03315 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.04556 0.17228 -0.04403 0.11808 + 3 Si 1 0.16752 -0.36138 0.17319 0.08325 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00851 0.08101 0.04405 -0.00206 + 4 Si 1 0.05350 -0.14968 -0.17319 0.03315 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.24081 0.33159 0.01745 0.36132 + 5 C 1 0.04499 0.03235 0.15821 -0.13750 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.03998 -0.19138 -0.01745 -0.05520 + 6 C 1 0.26732 0.10833 -0.15821 -0.48016 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18350 0.19138 -0.12775 -0.36132 + 7 C 1 0.04018 -0.10833 0.09765 0.13750 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.12932 -0.33159 0.12775 0.05520 + 8 C 1 0.24113 -0.03235 -0.09765 0.48016 === DISTRIBUTION === - 1(Si ) 0.1716 2(Si ) 0.1807 3(Si ) 0.0456 4(Si ) 0.0085 - 5(C ) 0.2408 6(C ) 0.0400 7(C ) 0.1835 8(C ) 0.1293 + 1(Si ) 0.0415 2(Si ) 0.1439 3(Si ) 0.1675 4(Si ) 0.0535 + 5(C ) 0.0450 6(C ) 0.2673 7(C ) 0.0402 8(C ) 0.2411 == ANGULAR MOMENTUM POPULATIONS === @@ -2168,43 +2168,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.16595 -0.39380 0.07450 0.07294 + 1 Si 1 0.10127 -0.03451 -0.30099 -0.09739 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00582 0.01624 -0.07450 -0.00300 + 2 Si 1 0.14358 -0.19480 0.30099 0.12261 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.04256 -0.01623 -0.19228 -0.07294 + 3 Si 1 0.09637 0.19480 0.22122 0.09739 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.19206 0.39380 0.19228 0.00300 + 4 Si 1 0.06516 0.03451 -0.22122 -0.12261 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.04608 0.02891 0.20189 0.06695 + 5 C 1 0.20864 0.03297 0.03608 0.45415 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.20524 -0.11345 -0.20189 0.38938 + 6 C 1 0.03666 -0.06345 -0.03608 -0.17700 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.10360 0.11344 0.29367 -0.06695 + 7 C 1 0.26309 0.06345 -0.22981 -0.45415 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23869 -0.02891 -0.29367 -0.38938 + 8 C 1 0.08523 -0.03297 0.22981 0.17700 === DISTRIBUTION === - 1(Si ) 0.1659 2(Si ) 0.0058 3(Si ) 0.0426 4(Si ) 0.1921 - 5(C ) 0.0461 6(C ) 0.2052 7(C ) 0.1036 8(C ) 0.2387 + 1(Si ) 0.1013 2(Si ) 0.1436 3(Si ) 0.0964 4(Si ) 0.0652 + 5(C ) 0.2086 6(C ) 0.0367 7(C ) 0.2631 8(C ) 0.0852 == ANGULAR MOMENTUM POPULATIONS === @@ -2220,43 +2220,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.03342 -0.06141 -0.17218 0.00205 + 1 Si 1 0.05579 -0.18335 -0.14059 0.04902 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.19054 0.39072 0.17216 -0.09073 + 2 Si 1 0.16693 0.00160 0.14059 -0.38361 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.16155 -0.39072 0.09425 -0.00205 + 3 Si 1 0.00265 -0.00160 0.01571 -0.04902 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.02088 0.06141 -0.09424 0.09073 + 4 Si 1 0.18102 0.18335 -0.01571 0.38361 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.05874 0.10068 0.21715 -0.03801 + 5 C 1 0.14123 0.27766 -0.14968 0.20428 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.17680 0.00649 -0.21716 -0.36000 + 6 C 1 0.03870 0.12673 0.14968 0.01538 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10992 -0.00650 0.32929 0.03801 + 7 C 1 0.19707 -0.12673 0.37320 -0.20428 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.24816 -0.10068 -0.32929 0.36000 + 8 C 1 0.21661 -0.27766 -0.37320 -0.01538 === DISTRIBUTION === - 1(Si ) 0.0334 2(Si ) 0.1905 3(Si ) 0.1616 4(Si ) 0.0209 - 5(C ) 0.0587 6(C ) 0.1768 7(C ) 0.1099 8(C ) 0.2482 + 1(Si ) 0.0558 2(Si ) 0.1669 3(Si ) 0.0027 4(Si ) 0.1810 + 5(C ) 0.1412 6(C ) 0.0387 7(C ) 0.1971 8(C ) 0.2166 == ANGULAR MOMENTUM POPULATIONS === @@ -2272,43 +2272,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00447 0.06300 0.02191 -0.00438 + 1 Si 1 0.08002 0.07885 -0.27127 -0.01446 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.18485 -0.05053 -0.02190 -0.42640 + 2 Si 1 0.07825 0.05041 0.27127 0.04600 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01693 0.05053 -0.11982 0.00438 + 3 Si 1 0.12127 -0.05041 -0.34427 0.01446 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.20014 -0.06300 0.11981 0.42640 + 4 Si 1 0.12686 -0.07885 0.34427 -0.04600 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.21549 0.31949 -0.32363 -0.09317 + 5 C 1 0.13986 0.35291 0.01935 -0.12222 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.15130 0.20115 0.32363 0.07811 + 6 C 1 0.15444 -0.39103 -0.01935 -0.03400 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.08390 -0.20115 0.18642 0.09317 + 7 C 1 0.17073 0.39103 -0.05372 0.12222 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.14292 -0.31948 -0.18642 -0.07811 + 8 C 1 0.12859 -0.35291 0.05372 0.03400 === DISTRIBUTION === - 1(Si ) 0.0045 2(Si ) 0.1849 3(Si ) 0.0169 4(Si ) 0.2001 - 5(C ) 0.2155 6(C ) 0.1513 7(C ) 0.0839 8(C ) 0.1429 + 1(Si ) 0.0800 2(Si ) 0.0782 3(Si ) 0.1213 4(Si ) 0.1269 + 5(C ) 0.1399 6(C ) 0.1544 7(C ) 0.1707 8(C ) 0.1286 == ANGULAR MOMENTUM POPULATIONS === @@ -2324,43 +2324,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.03330 0.17627 -0.04424 -0.01630 + 1 Si 1 0.15953 0.18098 0.07571 -0.34790 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.03083 0.12548 0.04425 0.11459 + 2 Si 1 0.04751 -0.12589 -0.07571 -0.16101 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.15704 -0.12548 -0.37553 0.01630 + 3 Si 1 0.13878 0.12589 -0.04354 0.34790 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.18522 -0.17627 0.37553 -0.11459 + 4 Si 1 0.06058 -0.18098 0.04354 0.16101 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18642 0.19428 0.04840 -0.38254 + 5 C 1 0.09936 0.28809 -0.07251 -0.10536 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.10067 -0.31307 -0.04840 0.01785 + 6 C 1 0.11367 0.32697 0.07251 0.03878 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.25640 0.31307 -0.10979 0.38254 + 7 C 1 0.20705 -0.32697 -0.29839 0.10536 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.05011 -0.19427 0.10979 -0.01785 + 8 C 1 0.17354 -0.28809 0.29839 -0.03878 === DISTRIBUTION === - 1(Si ) 0.0333 2(Si ) 0.0308 3(Si ) 0.1570 4(Si ) 0.1852 - 5(C ) 0.1864 6(C ) 0.1007 7(C ) 0.2564 8(C ) 0.0501 + 1(Si ) 0.1595 2(Si ) 0.0475 3(Si ) 0.1388 4(Si ) 0.0606 + 5(C ) 0.0994 6(C ) 0.1137 7(C ) 0.2070 8(C ) 0.1735 == ANGULAR MOMENTUM POPULATIONS === @@ -2372,46 +2372,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56047E-01 ( 1.525eV) +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56045E-01 ( 1.525eV) NO ATOM L POPULATION s - 1 Si 0 0.19870 0.44576 + 1 Si 0 0.16557 0.40691 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.02041 -0.14287 + 2 Si 0 0.00004 -0.00665 px pz py 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.03955 -0.19887 + 3 Si 0 0.00830 -0.09113 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.01081 -0.10399 + 4 Si 0 0.09556 -0.30913 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18263 0.28135 0.24934 0.20324 + 5 C 1 0.18263 0.08049 0.32950 0.25996 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18263 -0.28135 0.24934 -0.20324 + 6 C 1 0.18263 -0.08049 0.32950 -0.25996 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18263 -0.28135 -0.24934 0.20324 + 7 C 1 0.18263 -0.08049 -0.32950 0.25996 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18263 0.28135 -0.24934 -0.20324 + 8 C 1 0.18263 0.08049 -0.32950 -0.25996 === DISTRIBUTION === - 1(Si ) 0.1987 2(Si ) 0.0204 3(Si ) 0.0396 4(Si ) 0.0108 + 1(Si ) 0.1656 2(Si ) 0.0000 3(Si ) 0.0083 4(Si ) 0.0956 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 @@ -2428,42 +2428,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00185 0.04299 + 1 Si 0 0.00030 -0.01732 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00000 + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.11013 -0.33186 + 2 Si 0 0.10592 0.32546 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 2 Si 1 0.00000 0.00000 0.00000 0.00000 s - 3 Si 0 0.14826 0.38504 + 3 Si 0 0.15577 -0.39468 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.00925 -0.09617 + 4 Si 0 0.00749 0.08654 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18263 -0.04378 -0.23781 0.35236 + 5 C 1 0.18263 0.05698 0.25366 -0.33917 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18263 0.04378 -0.23781 -0.35236 + 6 C 1 0.18263 -0.05698 0.25366 0.33917 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18263 0.04378 0.23781 0.35236 + 7 C 1 0.18263 -0.05698 -0.25366 -0.33917 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18263 -0.04378 0.23781 -0.35236 + 8 C 1 0.18263 0.05698 -0.25366 0.33917 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1101 3(Si ) 0.1483 4(Si ) 0.0092 + 1(Si ) 0.0003 2(Si ) 0.1059 3(Si ) 0.1558 4(Si ) 0.0075 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 @@ -2480,42 +2480,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00157 0.03956 + 1 Si 0 0.03624 -0.19037 px pz py 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.07157 0.26753 + 2 Si 0 0.09614 0.31007 px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00000 + 2 Si 1 0.00000 0.00000 0.00000 0.00000 s - 3 Si 0 0.01430 0.11959 + 3 Si 0 0.03804 0.19503 px pz py 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.18205 -0.42667 + 4 Si 0 0.09906 -0.31474 px pz py 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18263 -0.31868 0.25280 0.13102 + 5 C 1 0.18263 -0.41582 0.09855 0.00384 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18263 0.31868 0.25280 -0.13102 + 6 C 1 0.18263 0.41582 0.09855 -0.00384 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18263 0.31868 -0.25280 0.13102 + 7 C 1 0.18263 0.41582 -0.09855 0.00384 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18263 -0.31868 -0.25280 -0.13102 + 8 C 1 0.18263 -0.41582 -0.09855 -0.00384 === DISTRIBUTION === - 1(Si ) 0.0016 2(Si ) 0.0716 3(Si ) 0.0143 4(Si ) 0.1820 + 1(Si ) 0.0362 2(Si ) 0.0961 3(Si ) 0.0380 4(Si ) 0.0991 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 @@ -2528,47 +2528,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25706E-01 ( -0.700eV) +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25707E-01 ( -0.700eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17134 0.28555 -0.29716 0.03875 + 1 Si 1 0.17135 0.31738 -0.09884 0.24667 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17135 -0.28555 -0.29716 -0.03875 + 2 Si 1 0.17135 -0.31738 -0.09884 -0.24667 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17135 -0.28555 0.29716 0.03875 + 3 Si 1 0.17135 -0.31738 0.09884 0.24667 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17135 0.28556 0.29716 -0.03875 + 4 Si 1 0.17135 0.31738 0.09884 -0.24667 s - 5 C 0 0.00034 -0.01839 + 5 C 0 0.09934 -0.31518 px pz py - 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + 5 C 1 0.00000 -0.00000 0.00000 0.00000 s - 6 C 0 0.17728 0.42105 + 6 C 0 0.20171 0.44912 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00001 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s - 7 C 0 0.00116 -0.03412 + 7 C 0 0.00036 -0.01906 px pz py - 7 C 1 0.00000 -0.00000 0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.13583 -0.36855 + 8 C 0 0.01320 -0.11487 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00001 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1714 - 5(C ) 0.0003 6(C ) 0.1773 7(C ) 0.0012 8(C ) 0.1358 + 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 + 5(C ) 0.0993 6(C ) 0.2017 7(C ) 0.0004 8(C ) 0.0132 == ANGULAR MOMENTUM POPULATIONS === @@ -2580,39 +2580,39 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25706E-01 ( -0.700eV) +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25707E-01 ( -0.700eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17134 0.09801 0.04203 -0.39996 + 1 Si 1 0.17135 -0.01111 0.37897 0.16615 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17135 -0.09801 0.04203 0.39997 + 2 Si 1 0.17135 0.01111 0.37897 -0.16615 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17135 -0.09801 -0.04203 -0.39997 + 3 Si 1 0.17135 0.01111 -0.37897 0.16615 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17135 0.09801 -0.04203 0.39997 + 4 Si 1 0.17135 -0.01111 -0.37897 -0.16615 s - 5 C 0 0.03101 0.17610 + 5 C 0 0.13090 -0.36180 px pz py - 5 C 1 0.00000 0.00000 -0.00000 -0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s - 6 C 0 0.05432 -0.23306 + 6 C 0 0.02302 -0.15171 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.13386 0.36586 + 7 C 0 0.01868 0.13666 px pz py - 7 C 1 0.00000 -0.00000 0.00001 -0.00000 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.09543 -0.30891 + 8 C 0 0.14202 0.37685 px pz py 8 C 1 0.00000 0.00000 -0.00000 -0.00000 @@ -2620,7 +2620,7 @@ NO ATOM L POPULATION === DISTRIBUTION === 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 - 5(C ) 0.0310 6(C ) 0.0543 7(C ) 0.1339 8(C ) 0.0954 + 5(C ) 0.1309 6(C ) 0.0230 7(C ) 0.0187 8(C ) 0.1420 == ANGULAR MOMENTUM POPULATIONS === @@ -2632,47 +2632,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25706E-01 ( -0.700eV) +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25707E-01 ( -0.700eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17134 0.28319 0.28509 0.09935 + 1 Si 1 0.17135 0.26551 0.13401 -0.28791 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17135 -0.28320 0.28509 -0.09935 + 2 Si 1 0.17135 -0.26551 0.13401 0.28791 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17135 -0.28320 -0.28509 0.09936 + 3 Si 1 0.17135 -0.26551 -0.13401 -0.28791 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17135 0.28320 -0.28509 -0.09936 + 4 Si 1 0.17135 0.26551 -0.13401 0.28791 s - 5 C 0 0.20461 -0.45234 + 5 C 0 0.00572 -0.07561 px pz py - 5 C 1 0.00000 0.00000 0.00001 0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.00436 0.06603 + 6 C 0 0.01123 -0.10598 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.10094 0.31771 + 7 C 0 0.21692 0.46574 px pz py - 7 C 1 0.00000 0.00000 0.00000 -0.00001 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s - 8 C 0 0.00471 0.06860 + 8 C 0 0.08074 -0.28415 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1714 - 5(C ) 0.2046 6(C ) 0.0044 7(C ) 0.1009 8(C ) 0.0047 + 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 + 5(C ) 0.0057 6(C ) 0.0112 7(C ) 0.2169 8(C ) 0.0807 == ANGULAR MOMENTUM POPULATIONS === @@ -2690,19 +2690,19 @@ NO ATOM L POPULATION s 1 Si 0 0.15164 -0.38941 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 2 Si 0 0.15164 -0.38941 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 3 Si 0 0.15164 -0.38941 px pz py - 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 4 Si 0 0.15164 -0.38942 + 4 Si 0 0.15164 -0.38941 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 5 C 0 0.09836 -0.31362 px pz py @@ -2710,15 +2710,15 @@ NO ATOM L POPULATION s 6 C 0 0.09836 -0.31362 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09836 -0.31362 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s 8 C 0 0.09836 -0.31362 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -2731,30 +2731,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51936 0.35376 1.16560 - 1 Si DOWN 1.51936 0.35376 1.16560 + 1 Si UP 1.51936 0.35375 1.16561 + 1 Si DOWN 1.51936 0.35375 1.16561 2 Si UP 1.51936 0.35375 1.16561 2 Si DOWN 1.51936 0.35375 1.16561 3 Si UP 1.51936 0.35375 1.16561 3 Si DOWN 1.51936 0.35375 1.16561 - 4 Si UP 1.51938 0.35375 1.16563 - 4 Si DOWN 1.51938 0.35375 1.16563 - 5 C UP 2.48063 0.33432 2.14632 - 5 C DOWN 2.48063 0.33432 2.14632 - 6 C UP 2.48064 0.33432 2.14632 - 6 C DOWN 2.48064 0.33432 2.14632 - 7 C UP 2.48064 0.33432 2.14632 - 7 C DOWN 2.48064 0.33432 2.14632 - 8 C UP 2.48064 0.33432 2.14632 - 8 C DOWN 2.48064 0.33432 2.14632 + 4 Si UP 1.51936 0.35375 1.16561 + 4 Si DOWN 1.51936 0.35375 1.16561 + 5 C UP 2.48064 0.33431 2.14632 + 5 C DOWN 2.48064 0.33431 2.14632 + 6 C UP 2.48064 0.33431 2.14632 + 6 C DOWN 2.48064 0.33431 2.14632 + 7 C UP 2.48064 0.33431 2.14632 + 7 C DOWN 2.48064 0.33431 2.14632 + 8 C UP 2.48064 0.33431 2.14632 + 8 C DOWN 2.48064 0.33431 2.14632 @@ -2764,7 +2764,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.20% 82.80% 0.00% 0.00% UP 17.20% 82.80% 0.00% 0.00% TOTAL 17.20% 82.80% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -2773,72 +2773,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -1.720 4.000 2.280 - 2 Si -0.703 4.000 3.297 - 3 Si -1.708 4.000 2.292 - 4 Si -1.671 4.000 2.329 - 5 C -4.730 4.000 -0.730 - 6 C -7.277 4.000 -3.277 - 7 C -7.141 4.000 -3.141 - 8 C -7.090 4.000 -3.090 - Total Q -32.040 32.000 -0.040 - - + 1 Si -2.614 4.000 1.386 + 2 Si -2.614 4.000 1.386 + 3 Si -2.614 4.000 1.386 + 4 Si -2.614 4.000 1.386 + 5 C -5.386 4.000 -1.386 + 6 C -5.386 4.000 -1.386 + 7 C -5.386 4.000 -1.386 + 8 C -5.386 4.000 -1.386 + Total Q -32.000 32.000 -0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -7.823 13.977 -7.873 - 2 Si 4.000 9.651 -17.461 7.107 - 3 Si 4.000 -7.594 13.563 -7.676 - 4 Si 4.000 -6.902 12.314 -7.084 - 5 C 4.000 37.082 -63.102 21.289 - 6 C 4.000 4.012 -1.344 -9.945 - 7 C 4.000 -6.375 14.359 -15.125 - 8 C 4.000 -6.559 14.773 -15.305 + 1 Si 4.000 2.165 -1.348 -3.430 + 2 Si 4.000 2.165 -1.348 -3.430 + 3 Si 4.000 2.165 -1.348 -3.430 + 4 Si 4.000 2.165 -1.348 -3.430 + 5 C 4.000 1.986 -2.292 -5.081 + 6 C 4.000 1.986 -2.292 -5.081 + 7 C 4.000 1.986 -2.292 -5.081 + 8 C 4.000 1.986 -2.292 -5.081 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) (ion) =( 0.00000 0.00000 0.00000 ) (electronic) =( -0.00000 0.00000 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) - (ion) =( 0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00000 0.00000 ) - 5 C Atomic Electric Field =( 0.00001 -0.00002 -0.00003 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( 0.00001 -0.00002 -0.00003 ) - 6 C Atomic Electric Field =( 0.00001 0.00002 -0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00001 0.00002 -0.00000 ) - 7 C Atomic Electric Field =( -0.00001 -0.00002 0.00003 ) + 4 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) (ion) =( -0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00001 -0.00002 0.00003 ) - 8 C Atomic Electric Field =( -0.00001 0.00002 0.00000 ) - (ion) =( 0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00001 0.00002 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -2846,46 +2846,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.194632E+00 - main loop : 0.769806E+00 - epilogue : 0.979121E-01 - total : 0.106235E+01 - cputime/step: 0.641505E-01 ( 12 evalulations, 5 linesearches) + prologue : 0.250701E-01 + main loop : 0.738329E+01 + epilogue : 0.836701E-01 + total : 0.749203E+01 + cputime/step: 0.104284E-01 ( 708 evalulations, 112 linesearches) Time spent doing total step percent - total time : 0.106828E+01 0.890233E-01 100.0 % - i/o time : 0.243528E-01 0.202940E-02 2.3 % - FFTs : 0.327967E-02 0.273306E-03 0.3 % - dot products : 0.304114E-01 0.253428E-02 2.8 % - geodesic : 0.212488E-01 0.177073E-02 2.0 % - ffm_dgemm : 0.278999E-02 0.232499E-03 0.3 % - fmf_dgemm : 0.174555E-01 0.145463E-02 1.6 % - m_diagonalize : 0.526662E-03 0.438885E-04 0.0 % - exchange correlation : 0.813627E-02 0.678023E-03 0.8 % - local pseudopotentials : 0.721931E-03 0.601610E-04 0.1 % - non-local pseudopotentials : 0.418673E-01 0.348894E-02 3.9 % - hartree potentials : 0.352849E-03 0.294041E-04 0.0 % - ion-ion interaction : 0.243201E+00 0.202668E-01 22.8 % - structure factors : 0.245162E-01 0.204301E-02 2.3 % - phase factors : 0.231266E-04 0.192722E-05 0.0 % - masking and packing : 0.184983E-01 0.154152E-02 1.7 % - queue fft : 0.422124E-01 0.351770E-02 4.0 % - queue fft (serial) : 0.228902E-01 0.190752E-02 2.1 % - queue fft (message passing): 0.181976E-01 0.151646E-02 1.7 % - - >>> JOB COMPLETED AT Fri May 17 10:59:14 2013 <<< + total time : 0.749414E+01 0.105850E-01 100.0 % + i/o time : 0.312771E-01 0.441766E-04 0.4 % + FFTs : 0.416300E+00 0.587995E-03 5.6 % + dot products : 0.788455E+00 0.111364E-02 10.5 % + geodesic : 0.724904E+00 0.102388E-02 9.7 % + ffm_dgemm : 0.520437E-01 0.735081E-04 0.7 % + fmf_dgemm : 0.146182E+00 0.206472E-03 2.0 % + mmm_dgemm : 0.773852E-02 0.109301E-04 0.1 % + m_diagonalize : 0.982767E-02 0.138809E-04 0.1 % + exchange correlation : 0.228516E+00 0.322763E-03 3.0 % + local pseudopotentials : 0.510404E-03 0.720910E-06 0.0 % + non-local pseudopotentials : 0.464803E+00 0.656501E-03 6.2 % + hartree potentials : 0.348199E-01 0.491807E-04 0.5 % + ion-ion interaction : 0.130741E+00 0.184663E-03 1.7 % + structure factors : 0.407556E-01 0.575644E-04 0.5 % + phase factors : 0.572920E-04 0.809209E-07 0.0 % + masking and packing : 0.105430E+01 0.148913E-02 14.1 % + queue fft : 0.458044E+01 0.646955E-02 61.1 % + queue fft (serial) : 0.646239E+00 0.912768E-03 8.6 % + queue fft (message passing): 0.389530E+01 0.550183E-02 52.0 % + non-local psp FFM : 0.333343E+00 0.470823E-03 4.4 % + non-local psp FMF : 0.692027E-01 0.977439E-04 0.9 % + non-local psp FFM A : 0.140190E-01 0.198008E-04 0.2 % + non-local psp FFM B : 0.166135E+00 0.234654E-03 2.2 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:13 2023 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -38.35361564 0.0D+00 0.02048 0.00617 0.00000 0.00000 7.3 +@ 0 -38.35361564 0.0D+00 0.02048 0.00617 0.00000 0.00000 14.3 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -2896,13 +2901,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:14 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:13 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -2916,18 +2923,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -2943,7 +2943,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -2951,36 +2951,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.268 0.000 -0.000 > + lattice: a1=< 8.268 0.000 0.000 > a2=< 0.000 8.268 -0.000 > - a3=< -0.000 -0.000 8.268 > - reciprocal: b1=< 0.760 -0.000 0.000 > + a3=< 0.000 -0.000 8.268 > + reciprocal: b1=< 0.760 -0.000 -0.000 > b2=< -0.000 0.760 0.000 > - b3=< 0.000 0.000 0.760 > + b3=< -0.000 0.000 0.760 > lattice: a= 8.268 b= 8.268 c= 8.268 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 565.2 - density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.63 and 8 - madelung= 1.76011888 + density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.63 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.12893065) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -2991,125 +2991,131 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:15 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:13 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835415681E+02 -0.13666E-06 0.56453E-05 - 20 -0.3835415700E+02 -0.21948E-08 0.17530E-08 - 30 -0.3835415700E+02 -0.53966E-09 0.83662E-11 + 10 -0.3835415647E+02 -0.24018E-06 0.58870E-05 + 20 -0.3835415688E+02 -0.26805E-11 0.14488E-07 + 30 -0.3835415691E+02 -0.30779E-08 0.10929E-08 + - 10 steepest descent iterations performed + 40 -0.3835415702E+02 0.00000E+00 0.71479E-09 + 50 -0.3835415708E+02 -0.83309E-10 0.26355E-08 + - 10 steepest descent iterations performed + 60 -0.3835415708E+02 0.35527E-14 0.15991E-10 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 70 -0.3835415708E+02 -0.58726E-11 0.26543E-10 + - 10 steepest descent iterations performed + 80 -0.3835415708E+02 -0.54001E-12 0.31156E-11 + 90 -0.3835415708E+02 -0.94857E-12 0.20190E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:15 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:18 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835415700E+02 ( -0.47943E+01/ion) - total orbital energy: 0.4660178753E+01 ( 0.29126E+00/electron) - hartree energy : 0.5069884850E+01 ( 0.31687E+00/electron) - exc-corr energy : -0.1222430188E+02 ( -0.76402E+00/electron) - ion-ion energy : -0.4169854460E+02 ( -0.52123E+01/ion) + total energy : -0.3835415708E+02 ( -0.47943E+01/ion) + total orbital energy: 0.4660192583E+01 ( 0.29126E+00/electron) + hartree energy : 0.5069892979E+01 ( 0.31687E+00/electron) + exc-corr energy : -0.1222430618E+02 ( -0.76402E+00/electron) + ion-ion energy : -0.4169855174E+02 ( -0.52123E+01/ion) - kinetic (planewave) : 0.2396340905E+02 ( 0.14977E+01/electron) - V_local (planewave) : -0.1607030549E+02 ( -0.10044E+01/electron) - V_nl (planewave) : 0.2605701070E+01 ( 0.16286E+00/electron) - V_Coul (planewave) : 0.1013976970E+02 ( 0.63374E+00/electron) - V_xc. (planewave) : -0.1597839558E+02 ( -0.99865E+00/electron) - Virial Coefficient : -0.8055293909E+00 + kinetic (planewave) : 0.2396342070E+02 ( 0.14977E+01/electron) + V_local (planewave) : -0.1607031667E+02 ( -0.10044E+01/electron) + V_nl (planewave) : 0.2605703834E+01 ( 0.16286E+00/electron) + V_Coul (planewave) : 0.1013978596E+02 ( 0.63374E+00/electron) + V_xc. (planewave) : -0.1597840124E+02 ( -0.99865E+00/electron) + Virial Coefficient : -0.8055289084E+00 orbital energies: - 0.3538536E+00 ( 9.629eV) - 0.3538535E+00 ( 9.629eV) - 0.3538535E+00 ( 9.629eV) - 0.2311801E+00 ( 6.291eV) + 0.3538541E+00 ( 9.629eV) + 0.3538541E+00 ( 9.629eV) + 0.3538541E+00 ( 9.629eV) + 0.2311798E+00 ( 6.291eV) 0.2311798E+00 ( 6.291eV) 0.2311797E+00 ( 6.291eV) - 0.2311789E+00 ( 6.291eV) - 0.2311787E+00 ( 6.291eV) - 0.2311784E+00 ( 6.291eV) - 0.5716111E-01 ( 1.555eV) - 0.5716108E-01 ( 1.555eV) - 0.5716092E-01 ( 1.555eV) - -0.2457578E-01 ( -0.669eV) - -0.2457578E-01 ( -0.669eV) - -0.2457578E-01 ( -0.669eV) - -0.2163026E+00 ( -5.886eV) + 0.2311797E+00 ( 6.291eV) + 0.2311796E+00 ( 6.291eV) + 0.2311796E+00 ( 6.291eV) + 0.5716139E-01 ( 1.555eV) + 0.5716138E-01 ( 1.555eV) + 0.5716136E-01 ( 1.555eV) + -0.2457530E-01 ( -0.669eV) + -0.2457532E-01 ( -0.669eV) + -0.2457533E-01 ( -0.669eV) + -0.2163024E+00 ( -5.886eV) - Total PSPW energy : -0.3835415700E+02 + Total PSPW energy : -0.3835415708E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0001 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( 0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0001 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( 0.0000, -0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.187564 -2.187562 -2.187562 -Si -0.000001 -0.000010 2.187562 -Si 0.000001 2.187562 -0.000000 -Si 2.187564 0.000010 0.000000 -C -1.093792 -1.093791 -1.093775 -C 1.093774 1.093789 -1.093802 -C 1.093795 -1.093793 1.093777 -C -1.093777 1.093794 1.093801 + + 8 + +Si -2.187563 2.187563 -2.187562 +Si -0.000000 -0.000000 2.187562 +Si 0.000000 -2.187563 -0.000000 +Si 2.187563 0.000000 0.000000 +C -1.093781 -1.093780 -1.093781 +C 1.093780 1.093780 -1.093782 +C 1.093783 -1.093783 1.093782 +C -1.093782 1.093783 1.093782 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -3127,35 +3133,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01391 -0.08123 0.06933 -0.05010 + 1 Si 1 0.01392 0.00262 -0.10277 -0.05787 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01391 -0.08119 0.06934 -0.05012 + 2 Si 1 0.01392 0.00262 -0.10277 -0.05787 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01392 -0.08119 0.06940 -0.05010 + 3 Si 1 0.01392 0.00262 -0.10277 -0.05787 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01393 -0.08123 0.06940 -0.05013 + 4 Si 1 0.01392 0.00262 -0.10277 -0.05787 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23609 0.33447 -0.28569 0.20639 + 5 C 1 0.23608 -0.01079 0.42328 0.23833 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23608 0.33446 -0.28569 0.20639 + 6 C 1 0.23608 -0.01079 0.42328 0.23833 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23608 0.33447 -0.28569 0.20639 + 7 C 1 0.23608 -0.01079 0.42328 0.23833 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23608 0.33447 -0.28569 0.20639 + 8 C 1 0.23608 -0.01079 0.42328 0.23833 === DISTRIBUTION === @@ -3177,37 +3183,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01391 -0.00671 0.06372 0.09902 + 1 Si 1 0.01392 -0.00404 -0.05792 0.10269 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01392 -0.00666 0.06372 0.09908 + 2 Si 1 0.01392 -0.00403 -0.05792 0.10269 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01391 -0.00666 0.06374 0.09903 + 3 Si 1 0.01392 -0.00403 -0.05792 0.10269 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01392 -0.00671 0.06374 0.09908 + 4 Si 1 0.01392 -0.00404 -0.05792 0.10269 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23608 0.02753 -0.26248 -0.40795 + 5 C 1 0.23608 0.01662 0.23857 -0.42295 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23608 0.02754 -0.26248 -0.40795 + 6 C 1 0.23608 0.01662 0.23857 -0.42296 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23609 0.02754 -0.26249 -0.40796 + 7 C 1 0.23608 0.01662 0.23857 -0.42295 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23608 0.02752 -0.26249 -0.40795 + 8 C 1 0.23608 0.01662 0.23857 -0.42296 === DISTRIBUTION === @@ -3231,35 +3237,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01391 -0.08528 -0.07103 0.03993 + 1 Si 1 0.01392 -0.11787 -0.00030 -0.00480 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01392 -0.08533 -0.07103 0.03995 + 2 Si 1 0.01392 -0.11787 -0.00030 -0.00480 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01392 -0.08534 -0.07101 0.03994 + 3 Si 1 0.01392 -0.11787 -0.00030 -0.00480 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01391 -0.08529 -0.07102 0.03995 + 4 Si 1 0.01392 -0.11787 -0.00030 -0.00481 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23608 0.35136 0.29252 -0.16450 + 5 C 1 0.23608 0.48548 0.00124 0.01978 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23609 0.35137 0.29252 -0.16450 + 6 C 1 0.23608 0.48548 0.00124 0.01978 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23608 0.35136 0.29251 -0.16450 + 7 C 1 0.23608 0.48548 0.00124 0.01978 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23608 0.35136 0.29252 -0.16449 + 8 C 1 0.23608 0.48548 0.00124 0.01978 === DISTRIBUTION === @@ -3283,41 +3289,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.07261 0.24123 0.11994 0.00552 + 1 Si 1 0.03869 -0.15394 0.08518 -0.08798 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.04106 0.16231 -0.11994 -0.01821 + 2 Si 1 0.17047 0.30312 -0.08518 -0.26709 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.13020 -0.16231 0.32222 -0.00552 + 3 Si 1 0.10082 -0.30312 -0.03469 0.08799 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.16235 -0.24123 -0.32222 0.01821 + 4 Si 1 0.09624 0.15394 0.03469 0.26709 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.08605 -0.25962 -0.06205 -0.12166 + 5 C 1 0.08858 0.18412 0.16802 -0.16264 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.21357 0.27496 0.06205 -0.36622 + 6 C 1 0.08865 0.24516 -0.16802 -0.01772 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.09152 -0.27496 -0.03336 0.12166 + 7 C 1 0.23444 -0.24516 0.38456 0.16264 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.20263 0.25962 0.03336 0.36622 + 8 C 1 0.18210 -0.18412 -0.38456 0.01772 === DISTRIBUTION === - 1(Si ) 0.0726 2(Si ) 0.0411 3(Si ) 0.1302 4(Si ) 0.1624 - 5(C ) 0.0861 6(C ) 0.2136 7(C ) 0.0915 8(C ) 0.2026 + 1(Si ) 0.0387 2(Si ) 0.1705 3(Si ) 0.1008 4(Si ) 0.0962 + 5(C ) 0.0886 6(C ) 0.0886 7(C ) 0.2344 8(C ) 0.1821 == ANGULAR MOMENTUM POPULATIONS === @@ -3335,41 +3341,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.06604 -0.12117 0.22653 -0.00659 + 1 Si 1 0.17470 0.30043 0.09591 0.27431 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.16322 0.31530 -0.22653 -0.11176 + 2 Si 1 0.03447 0.11447 -0.09591 -0.11030 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12463 -0.31530 -0.15864 0.00659 + 3 Si 1 0.09149 -0.11447 0.05604 -0.27431 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.05234 0.12117 0.15864 0.11176 + 4 Si 1 0.10556 -0.30043 -0.05604 0.11030 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.16367 0.03050 0.20027 -0.35019 + 5 C 1 0.23102 -0.19100 -0.34491 -0.27490 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.06612 0.11258 -0.20027 0.11548 + 6 C 1 0.17042 -0.00729 0.34491 -0.22671 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.24251 -0.11258 0.32742 0.35019 + 7 C 1 0.09005 0.00729 0.12009 0.27490 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12147 -0.03050 -0.32742 -0.11548 + 8 C 1 0.10230 0.19100 -0.12009 0.22671 === DISTRIBUTION === - 1(Si ) 0.0660 2(Si ) 0.1632 3(Si ) 0.1246 4(Si ) 0.0523 - 5(C ) 0.1637 6(C ) 0.0661 7(C ) 0.2425 8(C ) 0.1215 + 1(Si ) 0.1747 2(Si ) 0.0345 3(Si ) 0.0915 4(Si ) 0.1056 + 5(C ) 0.2310 6(C ) 0.1704 7(C ) 0.0900 8(C ) 0.1023 == ANGULAR MOMENTUM POPULATIONS === @@ -3387,41 +3393,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.00832 0.01568 -0.08983 0.00060 + 1 Si 1 0.07638 -0.05650 0.25424 0.09249 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.20189 -0.06786 0.08983 -0.43499 + 2 Si 1 0.07762 -0.01206 -0.25424 0.11329 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.00558 0.06786 0.03129 -0.00059 + 3 Si 1 0.12245 0.01206 -0.33727 -0.09249 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.19044 -0.01568 -0.03129 0.43498 + 4 Si 1 0.12978 0.05650 0.33727 -0.11329 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.19824 0.29797 -0.31381 0.10477 + 5 C 1 0.10699 -0.07420 0.03944 -0.31612 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.15183 0.22720 0.31381 -0.04168 + 6 C 1 0.19125 -0.17458 -0.03944 0.39901 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.10789 -0.22720 0.21281 -0.10476 + 7 C 1 0.13062 0.17459 0.01429 0.31612 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13582 -0.29798 -0.21281 0.04167 + 8 C 1 0.16492 0.07420 -0.01429 -0.39901 === DISTRIBUTION === - 1(Si ) 0.0083 2(Si ) 0.2019 3(Si ) 0.0056 4(Si ) 0.1904 - 5(C ) 0.1982 6(C ) 0.1518 7(C ) 0.1079 8(C ) 0.1358 + 1(Si ) 0.0764 2(Si ) 0.0776 3(Si ) 0.1224 4(Si ) 0.1298 + 5(C ) 0.1070 6(C ) 0.1912 7(C ) 0.1306 8(C ) 0.1649 == ANGULAR MOMENTUM POPULATIONS === @@ -3439,41 +3445,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.19106 0.12963 0.04091 0.41543 + 1 Si 1 0.11444 0.04296 0.29623 -0.15762 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.00243 -0.02675 -0.04091 -0.00668 + 2 Si 1 0.12391 0.07357 -0.29623 0.17536 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.18459 0.02674 -0.10630 -0.41542 + 3 Si 1 0.08277 -0.07357 0.22915 0.15762 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.02815 -0.12963 0.10629 0.00668 + 4 Si 1 0.08511 -0.04296 -0.22915 -0.17536 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18822 -0.20756 -0.34969 -0.15118 + 5 C 1 0.16842 -0.32832 0.21979 -0.11098 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.20515 -0.28661 0.34969 0.02679 + 6 C 1 0.14337 0.30687 -0.21979 -0.02989 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.13080 0.28661 0.16063 0.15118 + 7 C 1 0.13990 -0.30687 -0.18278 0.11098 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.06960 0.20756 -0.16063 -0.02679 + 8 C 1 0.14210 0.32832 0.18278 0.02989 === DISTRIBUTION === - 1(Si ) 0.1911 2(Si ) 0.0024 3(Si ) 0.1846 4(Si ) 0.0281 - 5(C ) 0.1882 6(C ) 0.2051 7(C ) 0.1308 8(C ) 0.0696 + 1(Si ) 0.1144 2(Si ) 0.1239 3(Si ) 0.0828 4(Si ) 0.0851 + 5(C ) 0.1684 6(C ) 0.1434 7(C ) 0.1399 8(C ) 0.1421 == ANGULAR MOMENTUM POPULATIONS === @@ -3491,41 +3497,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.14102 0.29074 0.16580 -0.17028 + 1 Si 1 0.10067 -0.21266 0.15704 0.17545 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.04369 -0.12574 -0.16578 -0.01979 + 2 Si 1 0.10295 -0.22725 -0.15704 -0.16324 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09071 0.12574 -0.21424 0.17028 + 3 Si 1 0.10658 0.22725 0.15541 -0.17545 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.13082 -0.29074 0.21423 0.01979 + 4 Si 1 0.09603 0.21266 -0.15541 0.16324 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15519 0.14418 -0.16079 -0.32947 + 5 C 1 0.15432 -0.19626 -0.21356 0.26495 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.05008 0.08561 0.16079 0.12998 + 6 C 1 0.14979 0.18150 0.21356 0.26691 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23335 -0.08561 -0.34274 0.32947 + 7 C 1 0.14152 -0.18150 0.19592 -0.26495 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.15515 -0.14418 0.34274 -0.12998 + 8 C 1 0.14814 0.19626 -0.19592 -0.26691 === DISTRIBUTION === - 1(Si ) 0.1410 2(Si ) 0.0437 3(Si ) 0.0907 4(Si ) 0.1308 - 5(C ) 0.1552 6(C ) 0.0501 7(C ) 0.2333 8(C ) 0.1552 + 1(Si ) 0.1007 2(Si ) 0.1030 3(Si ) 0.1066 4(Si ) 0.0960 + 5(C ) 0.1543 6(C ) 0.1498 7(C ) 0.1415 8(C ) 0.1481 == ANGULAR MOMENTUM POPULATIONS === @@ -3541,43 +3547,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.13031 -0.16929 0.31652 0.03829 + 1 Si 1 0.10445 -0.19722 -0.09804 0.23653 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.15704 -0.23711 -0.31651 -0.02534 + 2 Si 1 0.09992 0.20231 0.09804 0.22221 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.07363 0.23711 0.12627 -0.03829 + 3 Si 1 0.10523 -0.20231 0.09140 -0.23653 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.04524 0.16928 -0.12627 0.02534 + 4 Si 1 0.09663 0.19722 -0.09140 -0.22221 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.09928 -0.27549 -0.07946 0.13066 + 5 C 1 0.14133 -0.27330 0.23286 0.11144 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20391 0.25984 0.07946 0.36067 + 6 C 1 0.14719 -0.28132 -0.23286 -0.11760 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08459 -0.25983 -0.00253 -0.13066 + 7 C 1 0.15414 0.28132 0.25017 -0.11144 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.20599 0.27549 0.00253 -0.36067 + 8 C 1 0.15110 0.27330 -0.25017 0.11760 === DISTRIBUTION === - 1(Si ) 0.1303 2(Si ) 0.1570 3(Si ) 0.0736 4(Si ) 0.0452 - 5(C ) 0.0993 6(C ) 0.2039 7(C ) 0.0846 8(C ) 0.2060 + 1(Si ) 0.1045 2(Si ) 0.0999 3(Si ) 0.1052 4(Si ) 0.0966 + 5(C ) 0.1413 6(C ) 0.1472 7(C ) 0.1541 8(C ) 0.1511 == ANGULAR MOMENTUM POPULATIONS === @@ -3593,42 +3599,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00005 -0.00695 + 1 Si 0 0.01581 0.12572 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.14816 0.38491 + 2 Si 0 0.12951 0.35987 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.00107 -0.03275 + 3 Si 0 0.03673 -0.19166 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00001 + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.11917 -0.34521 + 4 Si 0 0.08640 -0.29394 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18289 -0.29067 0.31197 -0.03277 + 5 C 1 0.18289 -0.13884 0.40081 -0.05442 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18289 0.29067 0.31197 0.03277 + 6 C 1 0.18289 0.13884 0.40081 0.05442 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18289 0.29067 -0.31197 -0.03277 + 7 C 1 0.18289 0.13884 -0.40081 -0.05442 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18289 -0.29067 -0.31197 0.03277 + 8 C 1 0.18289 -0.13884 -0.40081 0.05442 === DISTRIBUTION === - 1(Si ) 0.0000 2(Si ) 0.1482 3(Si ) 0.0011 4(Si ) 0.1192 + 1(Si ) 0.0158 2(Si ) 0.1295 3(Si ) 0.0367 4(Si ) 0.0864 5(C ) 0.1829 6(C ) 0.1829 7(C ) 0.1829 8(C ) 0.1829 @@ -3645,42 +3651,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00094 0.03071 + 1 Si 0 0.07004 -0.26465 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00000 + 1 Si 1 0.00000 0.00000 0.00000 0.00000 s - 2 Si 0 0.03603 -0.18982 + 2 Si 0 0.04360 0.20880 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 3 Si 0 0.16837 0.41033 + 3 Si 0 0.06195 -0.24889 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.06310 -0.25121 + 4 Si 0 0.09286 0.30473 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18289 -0.18200 -0.13134 0.36403 + 5 C 1 0.18289 0.03309 -0.04609 -0.42387 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18289 0.18200 -0.13134 -0.36402 + 6 C 1 0.18289 -0.03309 -0.04609 0.42387 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18289 0.18200 0.13134 0.36403 + 7 C 1 0.18289 -0.03309 0.04609 -0.42387 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18289 -0.18200 0.13134 -0.36402 + 8 C 1 0.18289 0.03309 0.04609 0.42387 === DISTRIBUTION === - 1(Si ) 0.0009 2(Si ) 0.0360 3(Si ) 0.1684 4(Si ) 0.0631 + 1(Si ) 0.0700 2(Si ) 0.0436 3(Si ) 0.0619 4(Si ) 0.0929 5(C ) 0.1829 6(C ) 0.1829 7(C ) 0.1829 8(C ) 0.1829 @@ -3697,42 +3703,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.20034 -0.44760 + 1 Si 0 0.11549 0.33984 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 0.00000 + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 2 Si 0 0.01714 0.13094 + 2 Si 0 0.02823 -0.16801 px pz py - 2 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 2 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 3 Si 0 0.03190 0.17859 + 3 Si 0 0.10266 -0.32040 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 0.00000 + 3 Si 1 0.00000 0.00000 0.00000 0.00000 s - 4 Si 0 0.01906 0.13806 + 4 Si 0 0.02207 0.14857 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18289 -0.25549 -0.26137 -0.22204 + 5 C 1 0.18289 0.40313 0.14183 0.01604 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18289 0.25549 -0.26137 0.22204 + 6 C 1 0.18289 -0.40313 0.14183 -0.01604 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18289 0.25549 0.26137 -0.22204 + 7 C 1 0.18289 -0.40313 -0.14183 0.01604 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18289 -0.25549 0.26137 0.22204 + 8 C 1 0.18289 0.40313 -0.14183 -0.01604 === DISTRIBUTION === - 1(Si ) 0.2003 2(Si ) 0.0171 3(Si ) 0.0319 4(Si ) 0.0191 + 1(Si ) 0.1155 2(Si ) 0.0282 3(Si ) 0.1027 4(Si ) 0.0221 5(C ) 0.1829 6(C ) 0.1829 7(C ) 0.1829 8(C ) 0.1829 @@ -3745,47 +3751,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24576E-01 ( -0.669eV) +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24575E-01 ( -0.669eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17152 -0.30926 0.26296 0.08205 + 1 Si 1 0.17152 0.31511 0.15035 -0.22275 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17152 0.30926 0.26296 -0.08205 + 2 Si 1 0.17152 -0.31511 0.15035 0.22275 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17152 0.30926 -0.26296 0.08205 + 3 Si 1 0.17152 -0.31511 -0.15035 -0.22275 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17152 -0.30926 -0.26296 -0.08205 + 4 Si 1 0.17152 0.31511 -0.15035 0.22275 s - 5 C 0 0.00058 -0.02418 + 5 C 0 0.02696 -0.16418 px pz py - 5 C 1 0.00000 -0.00000 -0.00000 0.00000 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.10994 -0.33156 + 6 C 0 0.00154 -0.03922 px pz py - 6 C 1 0.00000 0.00000 0.00001 -0.00000 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.00754 -0.08682 + 7 C 0 0.21672 0.46553 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.19587 0.44257 + 8 C 0 0.06871 -0.26213 px pz py - 8 C 1 0.00000 0.00000 0.00001 0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1715 2(Si ) 0.1715 3(Si ) 0.1715 4(Si ) 0.1715 - 5(C ) 0.0006 6(C ) 0.1099 7(C ) 0.0075 8(C ) 0.1959 + 5(C ) 0.0270 6(C ) 0.0015 7(C ) 0.2167 8(C ) 0.0687 == ANGULAR MOMENTUM POPULATIONS === @@ -3797,91 +3803,91 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24576E-01 ( -0.669eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17152 0.09727 -0.01117 0.40241 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.17152 -0.09727 -0.01117 -0.40241 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17152 -0.09727 0.01117 0.40241 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17152 0.09727 0.01117 -0.40241 - s - 5 C 0 0.10919 -0.33045 - px pz py - 5 C 1 0.00000 -0.00000 0.00001 0.00001 - s - 6 C 0 0.11941 0.34555 - px pz py - 6 C 1 0.00000 0.00000 0.00000 0.00001 - s - 7 C 0 0.04578 -0.21396 - px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00000 - s - 8 C 0 0.03954 0.19885 - px pz py - 8 C 1 0.00000 -0.00000 -0.00000 0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1715 2(Si ) 0.1715 3(Si ) 0.1715 4(Si ) 0.1715 - 5(C ) 0.1092 6(C ) 0.1194 7(C ) 0.0458 8(C ) 0.0395 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3139 0.6861 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24576E-01 ( -0.669eV) +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24575E-01 ( -0.669eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17152 -0.25772 -0.31976 0.05342 + 1 Si 1 0.17152 -0.04443 -0.30940 -0.27169 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17152 0.25772 -0.31976 -0.05342 + 2 Si 1 0.17152 0.04443 -0.30940 0.27169 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17152 0.25772 0.31976 0.05342 + 3 Si 1 0.17152 0.04443 0.30940 -0.27169 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17152 -0.25772 0.31976 -0.05342 + 4 Si 1 0.17152 -0.04443 0.30940 0.27169 s - 5 C 0 0.12566 0.35449 + 5 C 0 0.17904 0.42313 px pz py - 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + 5 C 1 0.00000 -0.00000 0.00000 0.00000 s - 6 C 0 0.00610 0.07810 + 6 C 0 0.00002 -0.00455 px pz py 6 C 1 0.00000 0.00000 -0.00000 0.00000 s - 7 C 0 0.18213 -0.42676 + 7 C 0 0.00309 -0.05556 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s - 8 C 0 0.00003 -0.00583 + 8 C 0 0.13178 -0.36302 + px pz py + 8 C 1 0.00000 -0.00000 0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1715 2(Si ) 0.1715 3(Si ) 0.1715 4(Si ) 0.1715 + 5(C ) 0.1790 6(C ) 0.0000 7(C ) 0.0031 8(C ) 0.1318 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3139 0.6861 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24575E-01 ( -0.669eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17152 0.26504 -0.23062 0.21928 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17152 -0.26504 -0.23062 -0.21928 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17152 -0.26504 0.23062 0.21928 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17152 0.26504 0.23062 -0.21928 + s + 5 C 0 0.02945 -0.17161 + px pz py + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 6 C 0 0.23389 0.48362 + px pz py + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 7 C 0 0.01564 -0.12505 + px pz py + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 + s + 8 C 0 0.03495 -0.18696 px pz py 8 C 1 0.00000 -0.00000 -0.00000 0.00000 @@ -3889,7 +3895,7 @@ NO ATOM L POPULATION === DISTRIBUTION === 1(Si ) 0.1715 2(Si ) 0.1715 3(Si ) 0.1715 4(Si ) 0.1715 - 5(C ) 0.1257 6(C ) 0.0061 7(C ) 0.1821 8(C ) 0.0000 + 5(C ) 0.0295 6(C ) 0.2339 7(C ) 0.0156 8(C ) 0.0350 == ANGULAR MOMENTUM POPULATIONS === @@ -3905,9 +3911,9 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.15166 -0.38944 + 1 Si 0 0.15167 -0.38944 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 2 Si 0 0.15167 -0.38944 px pz py @@ -3915,27 +3921,27 @@ NO ATOM L POPULATION s 3 Si 0 0.15167 -0.38944 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 4 Si 0 0.15167 -0.38944 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s 5 C 0 0.09833 -0.31358 px pz py - 5 C 1 0.00000 0.00000 0.00000 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 6 C 0 0.09833 -0.31358 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 0.00000 -0.00000 0.00000 s 7 C 0 0.09833 -0.31358 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s 8 C 0 0.09833 -0.31358 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === @@ -3948,30 +3954,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f 1 Si UP 1.51864 0.35300 1.16564 1 Si DOWN 1.51864 0.35300 1.16564 - 2 Si UP 1.51865 0.35300 1.16565 - 2 Si DOWN 1.51865 0.35300 1.16565 - 3 Si UP 1.51865 0.35300 1.16565 - 3 Si DOWN 1.51865 0.35300 1.16565 - 4 Si UP 1.51865 0.35300 1.16565 - 4 Si DOWN 1.51865 0.35300 1.16565 - 5 C UP 2.48135 0.33378 2.14757 - 5 C DOWN 2.48135 0.33378 2.14757 - 6 C UP 2.48135 0.33378 2.14757 - 6 C DOWN 2.48135 0.33378 2.14757 - 7 C UP 2.48135 0.33378 2.14757 - 7 C DOWN 2.48135 0.33378 2.14757 - 8 C UP 2.48135 0.33378 2.14757 - 8 C DOWN 2.48135 0.33378 2.14757 + 2 Si UP 1.51864 0.35300 1.16564 + 2 Si DOWN 1.51864 0.35300 1.16564 + 3 Si UP 1.51864 0.35300 1.16564 + 3 Si DOWN 1.51864 0.35300 1.16564 + 4 Si UP 1.51864 0.35300 1.16564 + 4 Si DOWN 1.51864 0.35300 1.16564 + 5 C UP 2.48136 0.33378 2.14758 + 5 C DOWN 2.48136 0.33378 2.14758 + 6 C UP 2.48136 0.33378 2.14758 + 6 C DOWN 2.48136 0.33378 2.14758 + 7 C UP 2.48136 0.33378 2.14758 + 7 C DOWN 2.48136 0.33378 2.14758 + 8 C UP 2.48136 0.33378 2.14758 + 8 C DOWN 2.48136 0.33378 2.14758 @@ -3981,7 +3987,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.17% 82.83% 0.00% 0.00% UP 17.17% 82.83% 0.00% 0.00% TOTAL 17.17% 82.83% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -3990,72 +3996,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.657 4.000 1.343 - 2 Si -2.657 4.000 1.343 - 3 Si -2.661 4.000 1.339 - 4 Si -2.669 4.000 1.331 - 5 C -5.354 4.000 -1.354 - 6 C -5.334 4.000 -1.334 - 7 C -5.335 4.000 -1.335 - 8 C -5.334 4.000 -1.334 - Total Q -32.000 32.000 0.000 - - + 1 Si -2.611 4.000 1.389 + 2 Si -2.611 4.000 1.389 + 3 Si -2.611 4.000 1.389 + 4 Si -2.611 4.000 1.389 + 5 C -5.389 4.000 -1.389 + 6 C -5.389 4.000 -1.389 + 7 C -5.389 4.000 -1.389 + 8 C -5.389 4.000 -1.389 + Total Q -32.000 32.000 -0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -1.347 4.586 -5.896 - 2 Si 4.000 -1.346 4.582 -5.894 - 3 Si 4.000 -1.415 4.707 -5.953 - 4 Si 4.000 -1.556 4.961 -6.075 - 5 C 4.000 -1.406 3.346 -7.294 - 6 C 4.000 -1.113 2.805 -7.026 - 7 C 4.000 -1.128 2.831 -7.038 - 8 C 4.000 -1.123 2.824 -7.035 + 1 Si 4.000 2.164 -1.350 -3.424 + 2 Si 4.000 2.164 -1.350 -3.424 + 3 Si 4.000 2.164 -1.350 -3.424 + 4 Si 4.000 2.164 -1.350 -3.424 + 5 C 4.000 1.986 -2.296 -5.079 + 6 C 4.000 1.986 -2.296 -5.079 + 7 C 4.000 1.986 -2.296 -5.079 + 8 C 4.000 1.986 -2.296 -5.079 === Electric Field at Atoms === 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) - (ion) =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) (electronic) =( -0.00000 -0.00000 -0.00000 ) 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00000 ) - (electronic) =( 0.00000 0.00001 0.00000 ) - 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 3 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( 0.00000 -0.00001 -0.00000 ) - 5 C Atomic Electric Field =( -0.00000 -0.00002 -0.00002 ) - (ion) =( 0.00000 0.00001 0.00000 ) - (electronic) =( -0.00000 -0.00002 -0.00002 ) - 6 C Atomic Electric Field =( 0.00001 0.00002 -0.00001 ) - (ion) =( -0.00000 -0.00001 0.00001 ) - (electronic) =( 0.00001 0.00003 -0.00002 ) - 7 C Atomic Electric Field =( 0.00000 -0.00002 0.00002 ) - (ion) =( -0.00000 0.00001 -0.00000 ) - (electronic) =( 0.00000 -0.00002 0.00002 ) - 8 C Atomic Electric Field =( -0.00001 0.00002 0.00001 ) - (ion) =( 0.00000 -0.00001 -0.00001 ) - (electronic) =( -0.00001 0.00002 0.00002 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -4063,90 +4069,95 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.497653E+00 - main loop : 0.621738E+00 - epilogue : 0.300486E+00 - total : 0.141988E+01 - cputime/step: 0.124348E-01 ( 50 evalulations, 22 linesearches) + prologue : 0.193969E+00 + main loop : 0.467649E+01 + epilogue : 0.164033E+00 + total : 0.503449E+01 + cputime/step: 0.885698E-02 ( 528 evalulations, 82 linesearches) Time spent doing total step percent - total time : 0.142282E+01 0.284564E-01 100.0 % - i/o time : 0.383605E+00 0.767210E-02 27.0 % - FFTs : 0.157506E-01 0.315012E-03 1.1 % - dot products : 0.606472E-01 0.121294E-02 4.3 % - geodesic : 0.120372E+00 0.240744E-02 8.5 % - ffm_dgemm : 0.141085E-01 0.282170E-03 1.0 % - fmf_dgemm : 0.955182E-01 0.191036E-02 6.7 % - m_diagonalize : 0.228689E-02 0.457378E-04 0.2 % - exchange correlation : 0.379124E-01 0.758247E-03 2.7 % - local pseudopotentials : 0.929832E-04 0.185966E-05 0.0 % - non-local pseudopotentials : 0.108327E+00 0.216654E-02 7.6 % - hartree potentials : 0.147052E-02 0.294105E-04 0.1 % - ion-ion interaction : 0.132195E+00 0.264390E-02 9.3 % - structure factors : 0.260576E-01 0.521152E-03 1.8 % - phase factors : 0.181198E-04 0.362396E-06 0.0 % - masking and packing : 0.320459E-01 0.640919E-03 2.3 % - queue fft : 0.158786E+00 0.317572E-02 11.2 % - queue fft (serial) : 0.109522E+00 0.219044E-02 7.7 % - queue fft (message passing): 0.441207E-01 0.882414E-03 3.1 % - - >>> JOB COMPLETED AT Fri May 17 10:59:16 2013 <<< + total time : 0.504512E+01 0.955514E-02 100.0 % + i/o time : 0.193146E+00 0.365807E-03 3.8 % + FFTs : 0.270621E+00 0.512539E-03 5.4 % + dot products : 0.465323E+00 0.881294E-03 9.2 % + geodesic : 0.502676E+00 0.952038E-03 10.0 % + ffm_dgemm : 0.188944E-01 0.357849E-04 0.4 % + fmf_dgemm : 0.110333E+00 0.208965E-03 2.2 % + mmm_dgemm : 0.429069E-02 0.812631E-05 0.1 % + m_diagonalize : 0.134453E-01 0.254646E-04 0.3 % + exchange correlation : 0.184393E+00 0.349230E-03 3.7 % + local pseudopotentials : 0.501370E-04 0.949564E-07 0.0 % + non-local pseudopotentials : 0.343627E+00 0.650809E-03 6.8 % + hartree potentials : 0.124692E-01 0.236158E-04 0.2 % + ion-ion interaction : 0.576717E-01 0.109227E-03 1.1 % + structure factors : 0.339591E-01 0.643164E-04 0.7 % + phase factors : 0.173180E-04 0.327992E-07 0.0 % + masking and packing : 0.797887E+00 0.151115E-02 15.8 % + queue fft : 0.293304E+01 0.555500E-02 58.1 % + queue fft (serial) : 0.475966E+00 0.901451E-03 9.4 % + queue fft (message passing): 0.242148E+01 0.458614E-02 48.0 % + non-local psp FFM : 0.254448E+00 0.481909E-03 5.0 % + non-local psp FMF : 0.618237E-01 0.117090E-03 1.2 % + non-local psp FFM A : 0.161881E-01 0.306592E-04 0.3 % + non-local psp FFM B : 0.111363E+00 0.210914E-03 2.2 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:18 2023 <<< Line search: step= 1.00 grad=-5.7D-04 hess= 2.4D-05 energy= -38.354157 mode=restrict - new step= 4.00 predicted energy= -38.355493 + new step= 4.00 predicted energy= -38.355492 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.12009422 4.12010522 4.12010321 - 2 Si 14.0000 8.24018114 8.24011062 4.12008192 - 3 Si 14.0000 0.00000393 4.12007952 8.24018463 - 4 Si 14.0000 4.12009094 0.00007463 0.00000096 - 5 C 6.0000 6.18006200 6.18007381 6.18018832 - 6 C 6.0000 2.05998752 2.06010272 6.17998435 - 7 C 6.0000 2.06014304 6.18005779 2.06000858 - 8 C 6.0000 6.18017747 2.06013432 2.06019031 - + 1 Si 14.0000 4.12009125 4.12008949 4.12009764 + 2 Si 14.0000 8.24017971 8.24017637 4.12008186 + 3 Si 14.0000 0.00000068 4.12008954 8.24017740 + 4 Si 14.0000 4.12008905 0.00000332 0.00000176 + 5 C 6.0000 6.18013793 6.18014533 6.18013951 + 6 C 6.0000 2.06003550 2.06003519 6.18012959 + 7 C 6.0000 2.06005551 6.18012305 2.06004301 + 8 C 6.0000 6.18013226 2.06005517 2.06004654 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.240 0.000 -0.000 > + + a1=< 8.240 0.000 0.000 > a2=< 0.000 8.240 -0.000 > - a3=< -0.000 -0.000 8.240 > + a3=< 0.000 -0.000 8.240 > a= 8.240 b= 8.240 c= 8.240 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 559.5 - + reciprocal lattice vectors in a.u. - - b1=< 0.763 -0.000 0.000 > + + b1=< 0.763 -0.000 -0.000 > b2=< -0.000 0.763 0.000 > - b3=< 0.000 0.000 0.763 > - + b3=< -0.000 0.000 0.763 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -4157,13 +4168,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:16 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:18 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -4177,18 +4190,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -4204,7 +4210,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -4212,36 +4218,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.240 0.000 -0.000 > + lattice: a1=< 8.240 0.000 0.000 > a2=< 0.000 8.240 -0.000 > - a3=< -0.000 -0.000 8.240 > - reciprocal: b1=< 0.763 -0.000 0.000 > + a3=< 0.000 -0.000 8.240 > + reciprocal: b1=< 0.763 -0.000 -0.000 > b2=< -0.000 0.763 0.000 > - b3=< 0.000 0.000 0.763 > + b3=< -0.000 0.000 0.763 > lattice: a= 8.240 b= 8.240 c= 8.240 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 559.5 - density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.62 and 8 - madelung= 1.76011888 + density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.62 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.11179954) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -4252,107 +4258,121 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:16 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:18 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835548721E+02 -0.12319E-05 0.51170E-04 - 20 -0.3835548891E+02 -0.19774E-07 0.15616E-07 - 30 -0.3835548893E+02 -0.62147E-09 0.14249E-09 + 10 -0.3835548631E+02 -0.16022E-05 0.51989E-04 + 20 -0.3835548894E+02 -0.52156E-07 0.57158E-07 + 30 -0.3835548900E+02 -0.35527E-14 0.27707E-08 + 40 -0.3835548911E+02 -0.15099E-08 0.16933E-08 + - 10 steepest descent iterations performed + 50 -0.3835548916E+02 -0.71054E-14 0.17024E-08 + 60 -0.3835548916E+02 -0.14853E-09 0.72645E-09 + - 10 steepest descent iterations performed + 70 -0.3835548917E+02 0.35527E-14 0.21433E-09 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 80 -0.3835548917E+02 0.00000E+00 0.79496E-11 + 90 -0.3835548917E+02 -0.41833E-10 0.32303E-09 + - 10 steepest descent iterations performed + 100 -0.3835548917E+02 -0.52189E-11 0.84528E-10 + 110 -0.3835548917E+02 -0.11486E-10 0.14720E-10 + - 10 steepest descent iterations performed + 120 -0.3835548917E+02 -0.14211E-13 0.51400E-11 + 130 -0.3835548917E+02 -0.26716E-11 0.68563E-11 + - 10 steepest descent iterations performed + 140 -0.3835548917E+02 -0.34639E-12 0.19066E-11 + 150 -0.3835548917E+02 -0.42100E-12 0.12688E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:17 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:25 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835548893E+02 ( -0.47944E+01/ion) - total orbital energy: 0.4776511680E+01 ( 0.29853E+00/electron) - hartree energy : 0.5056973963E+01 ( 0.31606E+00/electron) - exc-corr energy : -0.1225324183E+02 ( -0.76583E+00/electron) - ion-ion energy : -0.4183826675E+02 ( -0.52298E+01/ion) + total energy : -0.3835548917E+02 ( -0.47944E+01/ion) + total orbital energy: 0.4776540531E+01 ( 0.29853E+00/electron) + hartree energy : 0.5056976725E+01 ( 0.31606E+00/electron) + exc-corr energy : -0.1225324957E+02 ( -0.76583E+00/electron) + ion-ion energy : -0.4183829553E+02 ( -0.52298E+01/ion) - kinetic (planewave) : 0.2406789606E+02 ( 0.15042E+01/electron) - V_local (planewave) : -0.1599094481E+02 ( -0.99943E+00/electron) - V_nl (planewave) : 0.2602094429E+01 ( 0.16263E+00/electron) - V_Coul (planewave) : 0.1011394793E+02 ( 0.63212E+00/electron) - V_xc. (planewave) : -0.1601648193E+02 ( -0.10010E+01/electron) - Virial Coefficient : -0.8015401235E+00 + kinetic (planewave) : 0.2406791849E+02 ( 0.15042E+01/electron) + V_local (planewave) : -0.1599093361E+02 ( -0.99943E+00/electron) + V_nl (planewave) : 0.2602094321E+01 ( 0.16263E+00/electron) + V_Coul (planewave) : 0.1011395345E+02 ( 0.63212E+00/electron) + V_xc. (planewave) : -0.1601649212E+02 ( -0.10010E+01/electron) + Virial Coefficient : -0.8015391097E+00 orbital energies: - 0.3583266E+00 ( 9.751eV) - 0.3583266E+00 ( 9.751eV) - 0.3583266E+00 ( 9.751eV) - 0.2349713E+00 ( 6.394eV) - 0.2349703E+00 ( 6.394eV) - 0.2349699E+00 ( 6.394eV) - 0.2349664E+00 ( 6.394eV) - 0.2349657E+00 ( 6.394eV) - 0.2349648E+00 ( 6.394eV) - 0.6053117E-01 ( 1.647eV) - 0.6052983E-01 ( 1.647eV) - 0.6052727E-01 ( 1.647eV) - -0.2115844E-01 ( -0.576eV) - -0.2115845E-01 ( -0.576eV) - -0.2115846E-01 ( -0.576eV) - -0.2146454E+00 ( -5.841eV) + 0.3583278E+00 ( 9.751eV) + 0.3583277E+00 ( 9.751eV) + 0.3583277E+00 ( 9.751eV) + 0.2349693E+00 ( 6.394eV) + 0.2349692E+00 ( 6.394eV) + 0.2349690E+00 ( 6.394eV) + 0.2349690E+00 ( 6.394eV) + 0.2349688E+00 ( 6.394eV) + 0.2349686E+00 ( 6.394eV) + 0.6053022E-01 ( 1.647eV) + 0.6053021E-01 ( 1.647eV) + 0.6053019E-01 ( 1.647eV) + -0.2115754E-01 ( -0.576eV) + -0.2115756E-01 ( -0.576eV) + -0.2115759E-01 ( -0.576eV) + -0.2146449E+00 ( -5.841eV) - Total PSPW energy : -0.3835548893E+02 + Total PSPW energy : -0.3835548917E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0001 au, 0.0002 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( 0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0001 au, 0.0002 Debye +mu = ( 0.0000, -0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye -Translation force removed: ( 0.00000 0.00000 -0.00000) +Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00000 -0.00000 -0.00000 ) - 2 Si ( 0.00000 0.00001 0.00000 ) - 3 Si ( -0.00000 0.00000 0.00000 ) - 4 Si ( 0.00000 -0.00001 -0.00000 ) - 5 C ( 0.00002 0.00003 -0.00001 ) - 6 C ( 0.00001 -0.00002 0.00005 ) - 7 C ( -0.00003 0.00003 0.00001 ) - 8 C ( -0.00001 -0.00003 -0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( -0.000000 0.000000 -0.000001 ) + 2 Si ( 0.000000 0.000000 0.000001 ) + 3 Si ( -0.000000 0.000000 0.000000 ) + 4 Si ( 0.000000 -0.000000 -0.000000 ) + 5 C ( -0.000001 -0.000002 -0.000001 ) + 6 C ( 0.000002 0.000002 0.000001 ) + 7 C ( -0.000002 0.000003 0.000000 ) + 8 C ( 0.000001 -0.000002 -0.000000 ) + C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.101017E-03 - |F|/nion = 0.126271E-04 - max|Fatom|= 0.580543E-04 ( 0.003eV/Angstrom) + |F| = 0.634688E-05 + |F|/nion = 0.793360E-06 + max|Fatom|= 0.362039E-05 ( 0.000eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -4362,69 +4382,71 @@ Translation force removed: ( 0.00000 0.00000 -0.00000) ============= total gradient ============== - S = ( 0.01341 0.00000 -0.00000 ) - ( 0.00000 0.01341 -0.00000 ) - ( -0.00000 -0.00000 0.01341 ) + S = ( 0.01340 0.00000 0.00000 ) + ( 0.00000 0.01340 -0.00000 ) + ( 0.00000 -0.00000 0.01340 ) =================================================== - |S| = 0.23220E-01 + |S| = 0.23218E-01 pressure = 0.134E-01 au = 0.394E+01 Mbar = 0.394E+03 GPa = 0.389E+07 atm - - dE/da = 0.01341 - dE/db = 0.01341 - dE/dc = 0.01341 + + dE/da = 0.01340 + dE/db = 0.01340 + dE/dc = 0.01340 dE/dalpha = 0.00000 - dE/dbeta = 0.00000 + dE/dbeta = -0.00000 dE/dgamma = -0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.180257 -2.180252 -2.180253 -Si -0.000002 -0.000040 2.180253 -Si 0.000002 2.180251 -0.000000 -Si 2.180257 0.000039 0.000001 -C -1.090170 -1.090164 -1.090103 -C 1.090098 1.090159 -1.090211 -C 1.090180 -1.090172 1.090109 -C -1.090109 1.090176 1.090206 + + 8 + +Si -2.180256 2.180257 -2.180253 +Si -0.000000 -0.000002 2.180253 +Si 0.000000 -2.180257 -0.000001 +Si 2.180256 0.000002 0.000001 +C -1.090127 -1.090123 -1.090126 +C 1.090123 1.090123 -1.090131 +C 1.090134 -1.090135 1.090128 +C -1.090130 1.090134 1.090129 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -4442,35 +4464,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01368 0.08108 -0.06857 0.04900 + 1 Si 1 0.01369 -0.00709 0.08150 0.08364 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01369 0.08106 -0.06862 0.04904 + 2 Si 1 0.01369 -0.00708 0.08150 0.08364 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01369 0.08104 -0.06870 0.04900 + 3 Si 1 0.01369 -0.00708 0.08150 0.08364 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01370 0.08109 -0.06869 0.04905 + 4 Si 1 0.01369 -0.00709 0.08150 0.08364 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23633 -0.33686 0.28524 -0.20370 + 5 C 1 0.23631 0.02944 -0.33864 -0.34752 s - 6 C 0 0.00000 0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23629 -0.33683 0.28522 -0.20368 + 6 C 1 0.23631 0.02945 -0.33864 -0.34752 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23631 -0.33685 0.28522 -0.20368 + 7 C 1 0.23631 0.02945 -0.33864 -0.34752 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23631 -0.33685 0.28521 -0.20370 + 8 C 1 0.23631 0.02944 -0.33864 -0.34752 === DISTRIBUTION === @@ -4492,37 +4514,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01367 0.00323 -0.06542 -0.09687 + 1 Si 1 0.01369 0.11668 0.00846 0.00165 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01369 0.00317 -0.06544 -0.09696 + 2 Si 1 0.01369 0.11668 0.00845 0.00165 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01368 0.00315 -0.06547 -0.09689 + 3 Si 1 0.01369 0.11668 0.00845 0.00164 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01370 0.00322 -0.06547 -0.09698 + 4 Si 1 0.01369 0.11668 0.00845 0.00166 s - 5 C 0 0.00000 0.00004 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23630 -0.01325 0.27193 0.40272 + 5 C 1 0.23631 -0.48480 -0.03512 -0.00685 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23630 -0.01328 0.27193 0.40272 + 6 C 1 0.23631 -0.48480 -0.03512 -0.00685 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23633 -0.01328 0.27196 0.40273 + 7 C 1 0.23631 -0.48480 -0.03512 -0.00685 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23632 -0.01323 0.27195 0.40272 + 8 C 1 0.23631 -0.48480 -0.03512 -0.00685 === DISTRIBUTION === @@ -4544,37 +4566,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01368 0.08423 0.06851 -0.04346 + 1 Si 1 0.01369 0.00489 -0.08351 0.08179 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01369 0.08432 0.06850 -0.04349 + 2 Si 1 0.01369 0.00490 -0.08351 0.08179 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01369 0.08433 0.06848 -0.04347 + 3 Si 1 0.01369 0.00490 -0.08351 0.08179 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01369 0.08428 0.06852 -0.04349 + 4 Si 1 0.01369 0.00489 -0.08351 0.08179 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23630 -0.35023 -0.28462 0.18066 + 5 C 1 0.23631 -0.02033 0.34699 -0.33985 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23634 -0.35026 -0.28463 0.18068 + 6 C 1 0.23631 -0.02033 0.34699 -0.33985 s - 7 C 0 0.00000 0.00003 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23630 -0.35024 -0.28460 0.18065 + 7 C 1 0.23631 -0.02033 0.34699 -0.33985 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23631 -0.35024 -0.28462 0.18064 + 8 C 1 0.23631 -0.02033 0.34699 -0.33985 === DISTRIBUTION === @@ -4598,41 +4620,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.06226 0.23247 0.09056 0.00383 + 1 Si 1 0.06578 -0.18445 0.06774 -0.16483 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.02747 0.13695 -0.09054 -0.02282 + 2 Si 1 0.14074 0.26499 -0.06774 -0.25677 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.14010 -0.13692 0.34834 -0.00383 + 3 Si 1 0.09832 -0.26499 -0.03049 0.16483 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17590 -0.23247 -0.34833 0.02282 + 4 Si 1 0.10089 0.18445 0.03049 0.25678 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.07460 -0.25410 -0.07395 -0.06754 + 5 C 1 0.11260 0.23258 0.21633 -0.10818 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.22627 0.27706 0.07393 -0.37953 + 6 C 1 0.12401 0.27767 -0.21633 0.01071 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.08307 -0.27708 -0.04169 0.06754 + 7 C 1 0.19613 -0.27767 0.32761 0.10818 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.21033 0.25408 0.04167 0.37953 + 8 C 1 0.16154 -0.23258 -0.32761 -0.01071 === DISTRIBUTION === - 1(Si ) 0.0623 2(Si ) 0.0275 3(Si ) 0.1401 4(Si ) 0.1759 - 5(C ) 0.0746 6(C ) 0.2263 7(C ) 0.0831 8(C ) 0.2103 + 1(Si ) 0.0658 2(Si ) 0.1407 3(Si ) 0.0983 4(Si ) 0.1009 + 5(C ) 0.1126 6(C ) 0.1240 7(C ) 0.1961 8(C ) 0.1615 == ANGULAR MOMENTUM POPULATIONS === @@ -4650,41 +4672,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.02170 -0.07058 0.12925 -0.00318 + 1 Si 1 0.14527 0.25704 0.12844 0.25040 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.18802 0.22948 -0.12926 -0.34446 + 2 Si 1 0.06672 0.16805 -0.12844 -0.14826 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.06252 -0.22949 -0.09923 0.00318 + 3 Si 1 0.09832 -0.16805 0.08586 -0.25040 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.13348 0.07057 0.09925 0.34446 + 4 Si 1 0.09542 -0.25704 -0.08586 0.14826 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.09252 0.19221 -0.02495 -0.23441 + 5 C 1 0.20384 -0.19149 -0.29509 -0.28300 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.05462 0.22853 0.02494 0.04210 + 6 C 1 0.14526 0.06787 0.29509 -0.23147 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.25780 -0.22852 0.38809 0.23444 + 7 C 1 0.11981 -0.06787 0.18739 0.28300 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18933 -0.19220 -0.38810 -0.04212 + 8 C 1 0.12536 0.19149 -0.18739 0.23147 === DISTRIBUTION === - 1(Si ) 0.0217 2(Si ) 0.1880 3(Si ) 0.0625 4(Si ) 0.1335 - 5(C ) 0.0925 6(C ) 0.0546 7(C ) 0.2578 8(C ) 0.1893 + 1(Si ) 0.1453 2(Si ) 0.0667 3(Si ) 0.0983 4(Si ) 0.0954 + 5(C ) 0.2038 6(C ) 0.1453 7(C ) 0.1198 8(C ) 0.1254 == ANGULAR MOMENTUM POPULATIONS === @@ -4700,43 +4722,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.04168 -0.05905 0.19542 -0.00266 + 1 Si 1 0.07217 0.06376 -0.23579 -0.11185 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.19020 0.26271 -0.19543 0.28807 + 2 Si 1 0.06164 0.00040 0.23579 -0.07772 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.07820 -0.26272 -0.09576 0.00266 + 3 Si 1 0.13716 -0.00040 0.35306 0.11185 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.09565 0.05904 0.09578 -0.28807 + 4 Si 1 0.13475 -0.06376 -0.35306 0.07772 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.28134 -0.23301 0.37063 -0.29947 + 5 C 1 0.10304 0.04376 -0.01768 0.31750 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.15282 -0.11240 -0.37065 0.05297 + 6 C 1 0.19093 0.18567 0.01768 -0.39515 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10266 0.11241 0.01877 0.29945 + 7 C 1 0.13876 -0.18567 -0.05899 -0.31750 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.05746 0.23302 -0.01878 -0.05296 + 8 C 1 0.16154 -0.04376 0.05899 0.39515 === DISTRIBUTION === - 1(Si ) 0.0417 2(Si ) 0.1902 3(Si ) 0.0782 4(Si ) 0.0956 - 5(C ) 0.2813 6(C ) 0.1528 7(C ) 0.1027 8(C ) 0.0575 + 1(Si ) 0.0722 2(Si ) 0.0616 3(Si ) 0.1372 4(Si ) 0.1348 + 5(C ) 0.1030 6(C ) 0.1909 7(C ) 0.1388 8(C ) 0.1615 == ANGULAR MOMENTUM POPULATIONS === @@ -4754,41 +4776,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.16872 0.25769 0.08356 0.30876 + 1 Si 1 0.12660 -0.02504 0.33176 -0.12612 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01005 -0.05456 -0.08353 -0.00985 + 2 Si 1 0.13695 0.00372 -0.33176 0.16392 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12938 0.05455 -0.17629 -0.30875 + 3 Si 1 0.06530 -0.00372 0.22222 0.12612 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.09757 -0.25769 0.17628 0.00986 + 4 Si 1 0.07688 0.02503 -0.22222 -0.16392 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23979 -0.12476 -0.38175 -0.28016 + 5 C 1 0.16830 -0.35811 0.19291 -0.05339 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.20307 -0.23700 0.38175 0.03431 + 6 C 1 0.14105 0.31235 -0.19291 0.07919 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.13466 0.23699 0.00385 0.28015 + 7 C 1 0.12541 -0.31236 -0.15811 0.05339 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.01675 0.12475 -0.00385 -0.03431 + 8 C 1 0.15951 0.35811 0.15811 -0.07919 === DISTRIBUTION === - 1(Si ) 0.1687 2(Si ) 0.0101 3(Si ) 0.1294 4(Si ) 0.0976 - 5(C ) 0.2398 6(C ) 0.2031 7(C ) 0.1347 8(C ) 0.0168 + 1(Si ) 0.1266 2(Si ) 0.1370 3(Si ) 0.0653 4(Si ) 0.0769 + 5(C ) 0.1683 6(C ) 0.1410 7(C ) 0.1254 8(C ) 0.1595 == ANGULAR MOMENTUM POPULATIONS === @@ -4806,41 +4828,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17354 0.23170 0.11738 -0.32570 + 1 Si 1 0.09075 0.22036 -0.08363 -0.18761 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.02048 -0.08113 -0.11736 -0.01115 + 2 Si 1 0.10686 0.24212 0.08363 0.20308 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.13528 0.08113 -0.15040 0.32569 + 3 Si 1 0.10607 -0.24212 -0.11065 0.18762 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.07643 -0.23170 0.15039 0.01115 + 4 Si 1 0.10205 -0.22036 0.11066 -0.20309 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.11417 0.22382 0.00104 -0.25314 + 5 C 1 0.16175 0.10820 0.24959 -0.29622 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.03883 0.18385 -0.00104 0.07092 + 6 C 1 0.14784 -0.12693 -0.24959 -0.26351 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.24202 -0.18385 -0.37965 0.25315 + 7 C 1 0.15370 0.12693 -0.22325 0.29621 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.19925 -0.22382 0.37964 -0.07091 + 8 C 1 0.13099 -0.10820 0.22325 0.26351 === DISTRIBUTION === - 1(Si ) 0.1735 2(Si ) 0.0205 3(Si ) 0.1353 4(Si ) 0.0764 - 5(C ) 0.1142 6(C ) 0.0388 7(C ) 0.2420 8(C ) 0.1993 + 1(Si ) 0.0908 2(Si ) 0.1069 3(Si ) 0.1061 4(Si ) 0.1020 + 5(C ) 0.1617 6(C ) 0.1478 7(C ) 0.1537 8(C ) 0.1310 == ANGULAR MOMENTUM POPULATIONS === @@ -4852,47 +4874,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13404E+01 E= 0.23496E+00 ( 6.394eV) +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13404E+01 E= 0.23497E+00 ( 6.394eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.14071 -0.14237 0.34498 0.03773 + 1 Si 1 0.10802 0.22253 0.09549 -0.22221 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17236 -0.22993 -0.34497 -0.02196 + 2 Si 1 0.09568 -0.21392 -0.09549 -0.20198 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.06310 0.22994 0.09386 -0.03773 + 3 Si 1 0.10343 0.21393 -0.09103 0.22221 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.02955 0.14234 -0.09386 0.02196 + 4 Si 1 0.09860 -0.22253 0.09103 0.20198 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.08899 -0.27509 -0.08912 0.07333 + 5 C 1 0.14189 0.25399 -0.25187 -0.11808 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.21580 0.25602 0.08911 0.37724 + 6 C 1 0.14231 0.25939 0.25187 0.10766 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.07120 -0.25601 -0.01688 -0.07333 + 7 C 1 0.15760 -0.25939 -0.27636 0.11808 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.21828 0.27510 0.01687 -0.37724 + 8 C 1 0.15248 -0.25399 0.27636 -0.10766 === DISTRIBUTION === - 1(Si ) 0.1407 2(Si ) 0.1724 3(Si ) 0.0631 4(Si ) 0.0296 - 5(C ) 0.0890 6(C ) 0.2158 7(C ) 0.0712 8(C ) 0.2183 + 1(Si ) 0.1080 2(Si ) 0.0957 3(Si ) 0.1034 4(Si ) 0.0986 + 5(C ) 0.1419 6(C ) 0.1423 7(C ) 0.1576 8(C ) 0.1525 == ANGULAR MOMENTUM POPULATIONS === @@ -4904,98 +4926,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60531E-01 ( 1.647eV) +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60530E-01 ( 1.647eV) NO ATOM L POPULATION s - 1 Si 0 0.00208 0.04564 + 1 Si 0 0.00016 -0.01274 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00003 + 1 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 2 Si 0 0.06423 0.25344 + 2 Si 0 0.16343 -0.40426 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00004 + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 3 Si 0 0.01644 0.12822 + 3 Si 0 0.08677 0.29457 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00004 + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 4 Si 0 0.18260 -0.42731 + 4 Si 0 0.01499 0.12242 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 0.00001 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18367 -0.31753 0.24883 0.14466 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18366 0.31752 0.24883 -0.14464 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18367 0.31753 -0.24883 0.14466 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18366 -0.31752 -0.24882 -0.14464 - - -=== DISTRIBUTION === - - 1(Si ) 0.0021 2(Si ) 0.0642 3(Si ) 0.0164 4(Si ) 0.1826 - 5(C ) 0.1837 6(C ) 0.1837 7(C ) 0.1837 8(C ) 0.1837 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2654 0.7346 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60530E-01 ( 1.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00187 0.04325 - px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00002 - s - 2 Si 0 0.11425 -0.33800 - px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00002 - s - 3 Si 0 0.14241 0.37737 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00001 - s - 4 Si 0 0.00683 -0.08262 - px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00004 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18366 -0.03276 -0.24522 0.34993 + 5 C 1 0.18366 0.09126 -0.34692 0.23448 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18367 0.03274 -0.24523 -0.34994 + 6 C 1 0.18366 -0.09126 -0.34692 -0.23448 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18366 0.03276 0.24522 0.34993 + 7 C 1 0.18366 -0.09125 0.34692 0.23448 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18367 -0.03274 0.24523 -0.34994 + 8 C 1 0.18366 0.09125 0.34692 -0.23448 === DISTRIBUTION === - 1(Si ) 0.0019 2(Si ) 0.1142 3(Si ) 0.1424 4(Si ) 0.0068 + 1(Si ) 0.0002 2(Si ) 0.1634 3(Si ) 0.0868 4(Si ) 0.0150 5(C ) 0.1837 6(C ) 0.1837 7(C ) 0.1837 8(C ) 0.1837 @@ -5008,46 +4978,98 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60527E-01 ( 1.647eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60530E-01 ( 1.647eV) NO ATOM L POPULATION s - 1 Si 0 0.19505 0.44165 + 1 Si 0 0.07657 -0.27672 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 2 Si 0 0.02054 -0.14330 + 2 Si 0 0.00046 0.02151 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00002 + 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 3 Si 0 0.04016 -0.20041 + 3 Si 0 0.02294 -0.15145 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.00959 -0.09795 + 4 Si 0 0.16537 0.40666 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18366 0.28594 0.24822 0.20070 + 5 C 1 0.18366 0.10811 -0.21232 -0.35622 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18366 -0.28595 0.24822 -0.20071 + 6 C 1 0.18366 -0.10811 -0.21232 0.35622 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18366 -0.28594 -0.24822 0.20071 + 7 C 1 0.18366 -0.10811 0.21232 -0.35622 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18367 0.28595 -0.24822 -0.20071 + 8 C 1 0.18366 0.10811 0.21232 0.35622 === DISTRIBUTION === - 1(Si ) 0.1951 2(Si ) 0.0205 3(Si ) 0.0402 4(Si ) 0.0096 + 1(Si ) 0.0766 2(Si ) 0.0005 3(Si ) 0.0229 4(Si ) 0.1654 + 5(C ) 0.1837 6(C ) 0.1837 7(C ) 0.1837 8(C ) 0.1837 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2653 0.7347 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60530E-01 ( 1.647eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.12228 -0.34968 + px pz py + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 + s + 2 Si 0 0.03512 0.18741 + px pz py + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 3 Si 0 0.08930 0.29883 + px pz py + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.01865 -0.13656 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18366 -0.40453 -0.13500 -0.04230 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18366 0.40453 -0.13500 0.04230 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18366 0.40453 0.13500 -0.04230 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18366 -0.40453 0.13500 0.04230 + + +=== DISTRIBUTION === + + 1(Si ) 0.1223 2(Si ) 0.0351 3(Si ) 0.0893 4(Si ) 0.0186 5(C ) 0.1837 6(C ) 0.1837 7(C ) 0.1837 8(C ) 0.1837 @@ -5064,43 +5086,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17204 -0.28129 -0.28165 -0.11655 + 1 Si 1 0.17203 0.24812 0.15846 -0.29216 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17203 0.28129 -0.28164 0.11655 + 2 Si 1 0.17203 -0.24812 0.15846 0.29216 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17203 0.28129 0.28164 -0.11655 + 3 Si 1 0.17203 -0.24812 -0.15846 -0.29216 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17203 -0.28129 0.28164 0.11655 + 4 Si 1 0.17203 0.24812 -0.15846 0.29216 s - 5 C 0 0.20925 0.45744 + 5 C 0 0.00593 -0.07703 px pz py - 5 C 1 0.00000 -0.00001 0.00000 -0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.00612 -0.07823 + 6 C 0 0.01859 -0.13633 px pz py - 6 C 1 0.00000 0.00000 -0.00002 -0.00000 + 6 C 1 0.00000 -0.00000 0.00000 0.00000 s - 7 C 0 0.09031 -0.30052 + 7 C 0 0.22128 0.47041 px pz py - 7 C 1 0.00000 -0.00002 0.00001 -0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.00619 -0.07870 + 8 C 0 0.06608 -0.25705 px pz py - 8 C 1 0.00000 0.00001 -0.00001 -0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1720 2(Si ) 0.1720 3(Si ) 0.1720 4(Si ) 0.1720 - 5(C ) 0.2093 6(C ) 0.0061 7(C ) 0.0903 8(C ) 0.0062 + 5(C ) 0.0059 6(C ) 0.0186 7(C ) 0.2213 8(C ) 0.0661 == ANGULAR MOMENTUM POPULATIONS === @@ -5118,41 +5140,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17203 -0.13662 -0.02527 0.39081 + 1 Si 1 0.17203 -0.02404 0.37219 0.18145 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17203 0.13662 -0.02527 -0.39080 + 2 Si 1 0.17203 0.02404 0.37219 -0.18145 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17203 0.13662 0.02527 0.39080 + 3 Si 1 0.17203 0.02404 -0.37219 0.18145 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17203 -0.13662 0.02527 -0.39080 + 4 Si 1 0.17203 -0.02404 -0.37219 -0.18145 s - 5 C 0 0.02375 -0.15411 + 5 C 0 0.12712 -0.35654 px pz py - 5 C 1 0.00000 -0.00001 0.00002 0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.03539 0.18813 + 6 C 0 0.02091 -0.14460 px pz py - 6 C 1 0.00000 0.00001 0.00001 0.00001 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.13845 -0.37209 + 7 C 0 0.01260 0.11223 px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00002 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.11428 0.33806 + 8 C 0 0.15125 0.38891 px pz py - 8 C 1 0.00000 -0.00001 -0.00001 0.00002 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1720 2(Si ) 0.1720 3(Si ) 0.1720 4(Si ) 0.1720 - 5(C ) 0.0237 6(C ) 0.0354 7(C ) 0.1384 8(C ) 0.1143 + 5(C ) 0.1271 6(C ) 0.0209 7(C ) 0.0126 8(C ) 0.1513 == ANGULAR MOMENTUM POPULATIONS === @@ -5170,41 +5192,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17203 0.27248 -0.30343 0.07563 + 1 Si 1 0.17203 0.33150 -0.09161 0.23184 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17203 -0.27247 -0.30343 -0.07563 + 2 Si 1 0.17203 -0.33150 -0.09161 -0.23184 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17203 -0.27247 0.30343 0.07563 + 3 Si 1 0.17203 -0.33150 0.09161 0.23184 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17203 0.27247 0.30343 -0.07563 + 4 Si 1 0.17203 0.33150 0.09161 -0.23184 s - 5 C 0 0.00090 -0.03008 + 5 C 0 0.10085 -0.31757 px pz py - 5 C 1 0.00000 0.00000 0.00001 0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.19239 0.43863 + 6 C 0 0.19441 0.44092 px pz py - 6 C 1 0.00000 -0.00001 -0.00003 0.00001 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.00515 -0.07176 + 7 C 0 0.00003 0.00542 px pz py - 7 C 1 0.00000 0.00001 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.11343 -0.33679 + 8 C 0 0.01658 -0.12877 px pz py - 8 C 1 0.00000 -0.00001 -0.00003 0.00000 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1720 2(Si ) 0.1720 3(Si ) 0.1720 4(Si ) 0.1720 - 5(C ) 0.0009 6(C ) 0.1924 7(C ) 0.0051 8(C ) 0.1134 + 5(C ) 0.1009 6(C ) 0.1944 7(C ) 0.0000 8(C ) 0.0166 == ANGULAR MOMENTUM POPULATIONS === @@ -5216,29 +5238,29 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 16*** SPIN=BOTH SUM= 0.34962E+01 E=-0.21465E+00 ( -5.841eV) +*** ORBITAL= 16*** SPIN=BOTH SUM= 0.34962E+01 E=-0.21464E+00 ( -5.841eV) NO ATOM L POPULATION s - 1 Si 0 0.15174 -0.38954 + 1 Si 0 0.15174 -0.38953 px pz py 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.15173 -0.38953 + 2 Si 0 0.15174 -0.38953 px pz py 2 Si 1 0.00000 0.00000 0.00000 0.00000 s 3 Si 0 0.15174 -0.38953 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 4 Si 0 0.15173 -0.38953 + 4 Si 0 0.15174 -0.38953 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s 5 C 0 0.09826 -0.31347 px pz py - 5 C 1 0.00000 0.00000 -0.00000 -0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 6 C 0 0.09826 -0.31347 px pz py @@ -5246,11 +5268,11 @@ NO ATOM L POPULATION s 7 C 0 0.09826 -0.31347 px pz py - 7 C 1 0.00000 -0.00000 0.00000 -0.00000 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s 8 C 0 0.09826 -0.31347 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === @@ -5263,30 +5285,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51648 0.35074 1.16574 - 1 Si DOWN 1.51648 0.35074 1.16574 - 2 Si UP 1.51650 0.35075 1.16575 - 2 Si DOWN 1.51650 0.35075 1.16575 + 1 Si UP 1.51649 0.35075 1.16575 + 1 Si DOWN 1.51649 0.35075 1.16575 + 2 Si UP 1.51649 0.35075 1.16575 + 2 Si DOWN 1.51649 0.35075 1.16575 3 Si UP 1.51649 0.35075 1.16575 3 Si DOWN 1.51649 0.35075 1.16575 - 4 Si UP 1.51650 0.35075 1.16575 - 4 Si DOWN 1.51650 0.35075 1.16575 - 5 C UP 2.48351 0.33217 2.15133 - 5 C DOWN 2.48351 0.33217 2.15133 - 6 C UP 2.48351 0.33217 2.15133 - 6 C DOWN 2.48351 0.33217 2.15133 - 7 C UP 2.48351 0.33217 2.15133 - 7 C DOWN 2.48351 0.33217 2.15133 - 8 C UP 2.48351 0.33217 2.15133 - 8 C DOWN 2.48351 0.33217 2.15133 + 4 Si UP 1.51649 0.35075 1.16575 + 4 Si DOWN 1.51649 0.35075 1.16575 + 5 C UP 2.48351 0.33217 2.15134 + 5 C DOWN 2.48351 0.33217 2.15134 + 6 C UP 2.48351 0.33217 2.15134 + 6 C DOWN 2.48351 0.33217 2.15134 + 7 C UP 2.48351 0.33217 2.15134 + 7 C DOWN 2.48351 0.33217 2.15134 + 8 C UP 2.48351 0.33217 2.15134 + 8 C DOWN 2.48351 0.33217 2.15134 @@ -5296,7 +5318,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.07% 82.93% 0.00% 0.00% UP 17.07% 82.93% 0.00% 0.00% TOTAL 17.07% 82.93% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -5305,72 +5327,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.647 4.000 1.353 - 2 Si -2.647 4.000 1.353 - 3 Si -2.652 4.000 1.348 - 4 Si -2.646 4.000 1.354 - 5 C -5.357 4.000 -1.357 - 6 C -5.351 4.000 -1.351 - 7 C -5.351 4.000 -1.351 - 8 C -5.351 4.000 -1.351 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.604 4.000 1.396 + 2 Si -2.604 4.000 1.396 + 3 Si -2.604 4.000 1.396 + 4 Si -2.604 4.000 1.396 + 5 C -5.396 4.000 -1.396 + 6 C -5.396 4.000 -1.396 + 7 C -5.396 4.000 -1.396 + 8 C -5.396 4.000 -1.396 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -1.449 4.736 -5.934 - 2 Si 4.000 -1.447 4.733 -5.932 - 3 Si 4.000 -1.540 4.900 -6.012 - 4 Si 4.000 -1.435 4.711 -5.922 - 5 C 4.000 -1.069 2.754 -7.042 - 6 C 4.000 -0.982 2.597 -6.965 - 7 C 4.000 -0.983 2.598 -6.966 - 8 C 4.000 -0.982 2.596 -6.965 + 1 Si 4.000 2.159 -1.356 -3.407 + 2 Si 4.000 2.159 -1.356 -3.407 + 3 Si 4.000 2.159 -1.356 -3.407 + 4 Si 4.000 2.159 -1.356 -3.407 + 5 C 4.000 1.985 -2.309 -5.073 + 6 C 4.000 1.985 -2.309 -5.073 + 7 C 4.000 1.985 -2.309 -5.073 + 8 C 4.000 1.985 -2.309 -5.073 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) - (ion) =( 0.00000 0.00001 0.00000 ) - (electronic) =( -0.00000 -0.00001 -0.00001 ) - 2 Si Atomic Electric Field =( 0.00000 0.00001 0.00000 ) - (ion) =( -0.00000 -0.00004 -0.00000 ) - (electronic) =( 0.00000 0.00005 0.00001 ) - 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 -0.00001 -0.00000 ) - (electronic) =( -0.00000 0.00001 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00001 -0.00000 ) - (ion) =( -0.00000 0.00004 0.00000 ) - (electronic) =( 0.00000 -0.00005 -0.00000 ) - 5 C Atomic Electric Field =( -0.00002 -0.00004 -0.00001 ) - (ion) =( 0.00001 0.00003 0.00002 ) - (electronic) =( -0.00003 -0.00007 -0.00003 ) - 6 C Atomic Electric Field =( -0.00000 0.00004 -0.00005 ) - (ion) =( -0.00000 -0.00003 0.00002 ) - (electronic) =( 0.00000 0.00006 -0.00007 ) - 7 C Atomic Electric Field =( 0.00002 -0.00004 0.00001 ) - (ion) =( -0.00001 0.00003 -0.00002 ) - (electronic) =( 0.00003 -0.00007 0.00003 ) - 8 C Atomic Electric Field =( -0.00000 0.00004 0.00005 ) - (ion) =( 0.00000 -0.00003 -0.00002 ) - (electronic) =( -0.00001 0.00007 0.00007 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00001 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00001 ) + 3 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 6 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 7 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -5378,46 +5400,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.479795E+00 - main loop : 0.112301E+01 - epilogue : 0.412471E+00 - total : 0.201528E+01 - cputime/step: 0.193623E-01 ( 58 evalulations, 26 linesearches) + prologue : 0.151334E+00 + main loop : 0.698643E+01 + epilogue : 0.161664E+00 + total : 0.729943E+01 + cputime/step: 0.706414E-02 ( 989 evalulations, 141 linesearches) Time spent doing total step percent - total time : 0.202342E+01 0.348866E-01 100.0 % - i/o time : 0.386732E+00 0.666779E-02 19.1 % - FFTs : 0.151498E-01 0.261203E-03 0.7 % - dot products : 0.655644E-01 0.113042E-02 3.2 % - geodesic : 0.112698E+00 0.194306E-02 5.6 % - ffm_dgemm : 0.132840E-01 0.229035E-03 0.7 % - fmf_dgemm : 0.901959E-01 0.155510E-02 4.5 % - m_diagonalize : 0.229499E-02 0.395688E-04 0.1 % - exchange correlation : 0.371361E-01 0.640277E-03 1.8 % - local pseudopotentials : 0.740290E-03 0.127636E-04 0.0 % - non-local pseudopotentials : 0.115304E+00 0.198801E-02 5.7 % - hartree potentials : 0.138753E-02 0.239229E-04 0.1 % - ion-ion interaction : 0.279552E+00 0.481987E-02 13.8 % - structure factors : 0.262034E-01 0.451783E-03 1.3 % - phase factors : 0.181188E-04 0.312393E-06 0.0 % - masking and packing : 0.318581E-01 0.549278E-03 1.6 % - queue fft : 0.148987E+00 0.256874E-02 7.4 % - queue fft (serial) : 0.102060E+00 0.175966E-02 5.0 % - queue fft (message passing): 0.420807E-01 0.725529E-03 2.1 % - - >>> JOB COMPLETED AT Fri May 17 10:59:18 2013 <<< + total time : 0.730149E+01 0.738270E-02 100.0 % + i/o time : 0.140235E+00 0.141794E-03 1.9 % + FFTs : 0.360421E+00 0.364430E-03 4.9 % + dot products : 0.653194E+00 0.660459E-03 8.9 % + geodesic : 0.730683E+00 0.738810E-03 10.0 % + ffm_dgemm : 0.322518E-01 0.326105E-04 0.4 % + fmf_dgemm : 0.168057E+00 0.169926E-03 2.3 % + mmm_dgemm : 0.668930E-02 0.676370E-05 0.1 % + m_diagonalize : 0.114406E-01 0.115679E-04 0.2 % + exchange correlation : 0.302759E+00 0.306127E-03 4.1 % + local pseudopotentials : 0.492714E-03 0.498194E-06 0.0 % + non-local pseudopotentials : 0.488634E+00 0.494069E-03 6.7 % + hartree potentials : 0.183077E-01 0.185114E-04 0.3 % + ion-ion interaction : 0.814929E-01 0.823993E-04 1.1 % + structure factors : 0.467166E-01 0.472362E-04 0.6 % + phase factors : 0.176290E-04 0.178251E-07 0.0 % + masking and packing : 0.117408E+01 0.118714E-02 16.1 % + queue fft : 0.438956E+01 0.443838E-02 60.1 % + queue fft (serial) : 0.850206E+00 0.859663E-03 11.6 % + queue fft (message passing): 0.348859E+01 0.352739E-02 47.8 % + non-local psp FFM : 0.345041E+00 0.348878E-03 4.7 % + non-local psp FMF : 0.866787E-01 0.876428E-04 1.2 % + non-local psp FFM A : 0.170426E-01 0.172321E-04 0.2 % + non-local psp FFM B : 0.185215E+00 0.187275E-03 2.5 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:25 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -38.35548893 -1.9D-03 0.01341 0.00404 0.01110 0.03681 10.8 +@ 1 -38.35548917 -1.9D-03 0.01340 0.00404 0.01110 0.03682 26.7 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -5428,13 +5455,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:18 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:25 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -5448,18 +5477,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -5475,7 +5497,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -5483,36 +5505,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.233 0.000 -0.000 > + lattice: a1=< 8.233 0.000 0.000 > a2=< 0.000 8.233 -0.000 > - a3=< -0.000 -0.000 8.233 > - reciprocal: b1=< 0.763 -0.000 0.000 > + a3=< 0.000 -0.000 8.233 > + reciprocal: b1=< 0.763 -0.000 -0.000 > b2=< -0.000 0.763 0.000 > - b3=< 0.000 0.000 0.763 > + b3=< -0.000 0.000 0.763 > lattice: a= 8.233 b= 8.233 c= 8.233 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 558.1 - density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.62 and 8 - madelung= 1.76011888 + density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.62 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.10737812) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -5523,125 +5545,136 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:18 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:26 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835576058E+02 -0.82648E-07 0.34251E-05 - 20 -0.3835576069E+02 -0.13773E-08 0.10665E-08 - 30 -0.3835576069E+02 -0.68266E-09 0.26729E-11 + 10 -0.3835576053E+02 -0.14373E-06 0.35528E-05 + 20 -0.3835576080E+02 -0.84574E-09 0.87662E-08 + 30 -0.3835576083E+02 -0.10125E-08 0.85832E-09 + - 10 steepest descent iterations performed + 40 -0.3835576087E+02 -0.71054E-14 0.51986E-09 + 50 -0.3835576088E+02 -0.47818E-10 0.40919E-09 + - 10 steepest descent iterations performed + 60 -0.3835576088E+02 -0.98233E-12 0.49115E-10 + 70 -0.3835576088E+02 -0.73701E-11 0.73631E-10 + - 10 steepest descent iterations performed + 80 -0.3835576088E+02 -0.35527E-14 0.10006E-10 + 90 -0.3835576088E+02 -0.49010E-11 0.22246E-10 + - 10 steepest descent iterations performed + 100 -0.3835576088E+02 0.71054E-14 0.15217E-11 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 110 -0.3835576088E+02 -0.11369E-12 0.24930E-11 + - 10 steepest descent iterations performed + 120 -0.3835576088E+02 -0.53291E-13 0.48633E-16 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:19 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:30 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835576069E+02 ( -0.47945E+01/ion) - total orbital energy: 0.4806750174E+01 ( 0.30042E+00/electron) - hartree energy : 0.5053634945E+01 ( 0.31585E+00/electron) - exc-corr energy : -0.1226074894E+02 ( -0.76630E+00/electron) - ion-ion energy : -0.4187448877E+02 ( -0.52343E+01/ion) + total energy : -0.3835576088E+02 ( -0.47945E+01/ion) + total orbital energy: 0.4806774394E+01 ( 0.30042E+00/electron) + hartree energy : 0.5053635510E+01 ( 0.31585E+00/electron) + exc-corr energy : -0.1226075528E+02 ( -0.76630E+00/electron) + ion-ion energy : -0.4187451461E+02 ( -0.52343E+01/ion) - kinetic (planewave) : 0.2409504081E+02 ( 0.15059E+01/electron) - V_local (planewave) : -0.1597041062E+02 ( -0.99815E+00/electron) - V_nl (planewave) : 0.2601211878E+01 ( 0.16258E+00/electron) - V_Coul (planewave) : 0.1010726989E+02 ( 0.63170E+00/electron) - V_xc. (planewave) : -0.1602636179E+02 ( -0.10016E+01/electron) - Virial Coefficient : -0.8005087349E+00 + kinetic (planewave) : 0.2409506095E+02 ( 0.15059E+01/electron) + V_local (planewave) : -0.1597039823E+02 ( -0.99815E+00/electron) + V_nl (planewave) : 0.2601210787E+01 ( 0.16258E+00/electron) + V_Coul (planewave) : 0.1010727102E+02 ( 0.63170E+00/electron) + V_xc. (planewave) : -0.1602637013E+02 ( -0.10016E+01/electron) + Virial Coefficient : -0.8005078964E+00 orbital energies: - 0.3594889E+00 ( 9.782eV) - 0.3594889E+00 ( 9.782eV) - 0.3594889E+00 ( 9.782eV) - 0.2359549E+00 ( 6.421eV) + 0.3594898E+00 ( 9.782eV) + 0.3594898E+00 ( 9.782eV) + 0.3594898E+00 ( 9.782eV) + 0.2359545E+00 ( 6.421eV) 0.2359544E+00 ( 6.421eV) 0.2359543E+00 ( 6.421eV) - 0.2359528E+00 ( 6.421eV) - 0.2359525E+00 ( 6.421eV) - 0.2359521E+00 ( 6.421eV) - 0.6140447E-01 ( 1.671eV) - 0.6140414E-01 ( 1.671eV) - 0.6140355E-01 ( 1.671eV) - -0.2027018E-01 ( -0.552eV) - -0.2027019E-01 ( -0.552eV) - -0.2027020E-01 ( -0.552eV) - -0.2142141E+00 ( -5.829eV) + 0.2359543E+00 ( 6.421eV) + 0.2359542E+00 ( 6.421eV) + 0.2359541E+00 ( 6.421eV) + 0.6140473E-01 ( 1.671eV) + 0.6140473E-01 ( 1.671eV) + 0.6140471E-01 ( 1.671eV) + -0.2026944E-01 ( -0.552eV) + -0.2026945E-01 ( -0.552eV) + -0.2026948E-01 ( -0.552eV) + -0.2142138E+00 ( -5.829eV) - Total PSPW energy : -0.3835576069E+02 + Total PSPW energy : -0.3835576088E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, -0.0000, -0.0000 ) -spin down ( 0.0000, -0.0000, -0.0000 ) - total ( 0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0001 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( 0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.0000, 0.0000 ) au +mu = ( 0.0000, -0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0001 Debye - atomic orbitals are not correctly formatted:Si.aorb - + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.178372 -2.178371 -2.178371 -Si -0.000000 -0.000008 2.178371 -Si 0.000000 2.178371 -0.000000 -Si 2.178372 0.000008 0.000000 -C -1.089201 -1.089202 -1.089181 -C 1.089176 1.089201 -1.089217 -C 1.089204 -1.089205 1.089182 -C -1.089180 1.089206 1.089215 + + 8 + +Si -2.178371 2.178371 -2.178370 +Si -0.000000 -0.000001 2.178370 +Si 0.000000 -2.178371 -0.000000 +Si 2.178371 0.000001 0.000000 +C -1.089185 -1.089183 -1.089184 +C 1.089183 1.089183 -1.089187 +C 1.089188 -1.089188 1.089185 +C -1.089186 1.089188 1.089186 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -5657,37 +5690,37 @@ C -1.089180 1.089206 1.089215 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01362 -0.09419 0.01820 -0.06649 + 1 Si 1 0.01363 -0.00358 0.08247 0.08255 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01363 -0.09420 0.01821 -0.06655 + 2 Si 1 0.01363 -0.00357 0.08247 0.08255 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01363 -0.09420 0.01828 -0.06650 + 3 Si 1 0.01363 -0.00357 0.08247 0.08255 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01364 -0.09420 0.01827 -0.06655 + 4 Si 1 0.01363 -0.00358 0.08247 0.08255 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23638 0.39226 -0.07596 0.27702 + 5 C 1 0.23637 0.01490 -0.34345 -0.34379 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23636 0.39224 -0.07595 0.27701 + 6 C 1 0.23637 0.01490 -0.34345 -0.34379 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23637 0.39225 -0.07595 0.27702 + 7 C 1 0.23637 0.01490 -0.34345 -0.34379 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23638 0.39226 -0.07594 0.27703 + 8 C 1 0.23637 0.01490 -0.34345 -0.34379 === DISTRIBUTION === @@ -5711,35 +5744,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01362 -0.04693 -0.09938 0.03927 + 1 Si 1 0.01363 -0.04035 -0.07837 0.07655 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01363 -0.04703 -0.09939 0.03929 + 2 Si 1 0.01363 -0.04034 -0.07837 0.07655 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01364 -0.04704 -0.09940 0.03927 + 3 Si 1 0.01363 -0.04034 -0.07837 0.07655 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01363 -0.04695 -0.09941 0.03929 + 4 Si 1 0.01363 -0.04035 -0.07837 0.07655 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23637 0.19566 0.41392 -0.16358 + 5 C 1 0.23637 0.16802 0.32638 -0.31878 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23638 0.19568 0.41392 -0.16358 + 6 C 1 0.23637 0.16802 0.32638 -0.31878 s - 7 C 0 0.00000 -0.00003 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23636 0.19567 0.41391 -0.16357 + 7 C 1 0.23637 0.16802 0.32638 -0.31877 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23637 0.19567 0.41392 -0.16357 + 8 C 1 0.23637 0.16802 0.32638 -0.31878 === DISTRIBUTION === @@ -5761,37 +5794,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01362 -0.05052 0.05843 0.08750 + 1 Si 1 0.01363 0.10949 -0.02618 0.03090 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01363 -0.05048 0.05844 0.08756 + 2 Si 1 0.01363 0.10950 -0.02618 0.03091 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01363 -0.05047 0.05849 0.08751 + 3 Si 1 0.01363 0.10950 -0.02619 0.03090 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01364 -0.05053 0.05849 0.08756 + 4 Si 1 0.01363 0.10949 -0.02619 0.03091 s - 5 C 0 0.00000 -0.00003 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23636 0.21029 -0.24346 -0.36451 + 5 C 1 0.23637 -0.45598 0.10904 -0.12869 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23637 0.21030 -0.24346 -0.36452 + 6 C 1 0.23637 -0.45598 0.10904 -0.12869 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23638 0.21030 -0.24347 -0.36452 + 7 C 1 0.23637 -0.45598 0.10904 -0.12869 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23636 0.21028 -0.24347 -0.36451 + 8 C 1 0.23637 -0.45598 0.10904 -0.12869 === DISTRIBUTION === @@ -5813,43 +5846,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.06734 0.24167 0.09447 0.00282 + 1 Si 1 0.06476 0.18453 -0.06862 0.16124 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.02685 0.13334 -0.09447 -0.01221 + 2 Si 1 0.14123 -0.26603 0.06862 0.25641 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.13532 -0.13333 0.34283 -0.00282 + 3 Si 1 0.09829 0.26603 0.03903 -0.16124 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17609 -0.24167 -0.34283 0.01221 + 4 Si 1 0.10132 -0.18452 -0.03903 -0.25641 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.07854 -0.25902 -0.07468 -0.07666 + 5 C 1 0.11455 -0.23489 -0.21511 0.11449 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.22104 0.27037 0.07467 -0.37732 + 6 C 1 0.11981 -0.27071 0.21511 -0.01583 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08217 -0.27038 -0.05648 0.07666 + 7 C 1 0.19551 0.27071 -0.33032 -0.11449 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.21264 0.25901 0.05648 0.37732 + 8 C 1 0.16453 0.23489 0.33032 0.01583 === DISTRIBUTION === - 1(Si ) 0.0673 2(Si ) 0.0269 3(Si ) 0.1353 4(Si ) 0.1761 - 5(C ) 0.0785 6(C ) 0.2210 7(C ) 0.0822 8(C ) 0.2126 + 1(Si ) 0.0648 2(Si ) 0.1412 3(Si ) 0.0983 4(Si ) 0.1013 + 5(C ) 0.1146 6(C ) 0.1198 7(C ) 0.1955 8(C ) 0.1645 == ANGULAR MOMENTUM POPULATIONS === @@ -5865,43 +5898,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.04159 -0.08177 0.18675 -0.00528 + 1 Si 1 0.14878 -0.25176 -0.13429 -0.25954 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.18244 0.29368 -0.18675 -0.24762 + 2 Si 1 0.06713 -0.16470 0.13429 0.14825 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.09992 -0.29368 -0.11681 0.00528 + 3 Si 1 0.09941 0.16470 -0.07014 0.25954 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.08164 0.08177 0.11682 0.24761 + 4 Si 1 0.09028 0.25176 0.07014 -0.14825 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.11611 0.11074 0.08058 -0.31201 + 5 C 1 0.21086 0.19110 0.29953 0.29090 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.04776 0.19541 -0.08058 0.05547 + 6 C 1 0.13837 -0.05637 -0.29953 0.21325 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.27537 -0.19541 0.37394 0.31202 + 7 C 1 0.12549 0.05637 -0.19413 -0.29090 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.15517 -0.11074 -0.37394 -0.05548 + 8 C 1 0.11968 -0.19110 0.19413 -0.21325 === DISTRIBUTION === - 1(Si ) 0.0416 2(Si ) 0.1824 3(Si ) 0.0999 4(Si ) 0.0816 - 5(C ) 0.1161 6(C ) 0.0478 7(C ) 0.2754 8(C ) 0.1552 + 1(Si ) 0.1488 2(Si ) 0.0671 3(Si ) 0.0994 4(Si ) 0.0903 + 5(C ) 0.2109 6(C ) 0.1384 7(C ) 0.1255 8(C ) 0.1197 == ANGULAR MOMENTUM POPULATIONS === @@ -5917,43 +5950,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.02542 0.04369 -0.15331 0.00315 + 1 Si 1 0.07498 0.07657 -0.24102 -0.10500 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.19628 -0.17942 0.15332 -0.37494 + 2 Si 1 0.06558 0.02181 0.24102 -0.08375 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.03681 0.17942 0.06785 -0.00315 + 3 Si 1 0.13183 -0.02181 0.34688 0.10500 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.14709 -0.04368 -0.06786 0.37494 + 4 Si 1 0.13321 -0.07657 -0.34688 0.08375 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.25569 0.27677 -0.36389 0.21604 + 5 C 1 0.09072 0.05017 -0.02029 0.29630 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.16513 0.17331 0.36390 -0.05172 + 6 C 1 0.20477 0.17833 0.02029 -0.41541 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08551 -0.17332 0.09381 -0.21603 + 7 C 1 0.12171 -0.17833 -0.04600 -0.29630 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.08807 -0.27677 -0.09381 0.05171 + 8 C 1 0.17720 -0.05017 0.04600 0.41541 === DISTRIBUTION === - 1(Si ) 0.0254 2(Si ) 0.1963 3(Si ) 0.0368 4(Si ) 0.1471 - 5(C ) 0.2557 6(C ) 0.1651 7(C ) 0.0855 8(C ) 0.0881 + 1(Si ) 0.0750 2(Si ) 0.0656 3(Si ) 0.1318 4(Si ) 0.1332 + 5(C ) 0.0907 6(C ) 0.2048 7(C ) 0.1217 8(C ) 0.1772 == ANGULAR MOMENTUM POPULATIONS === @@ -5971,41 +6004,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17827 -0.20726 -0.06454 -0.36215 + 1 Si 1 0.12256 0.02152 -0.32565 0.12668 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00598 0.04210 0.06453 0.00633 + 2 Si 1 0.13289 -0.01539 0.32565 -0.16310 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.15564 -0.04210 0.15073 0.36214 + 3 Si 1 0.06969 0.01539 -0.23109 -0.12668 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.06571 0.20726 -0.15072 -0.00633 + 4 Si 1 0.08046 -0.02152 0.23109 0.16310 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.21951 0.16320 0.37397 0.23026 + 5 C 1 0.17087 0.35903 -0.19774 0.05353 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21235 0.26754 -0.37397 -0.03032 + 6 C 1 0.14201 -0.31495 0.19774 -0.06095 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12979 -0.26754 -0.07210 -0.23026 + 7 C 1 0.12548 0.31495 0.15306 -0.05353 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.03275 -0.16320 0.07210 0.03032 + 8 C 1 0.15604 -0.35903 -0.15306 0.06095 === DISTRIBUTION === - 1(Si ) 0.1783 2(Si ) 0.0060 3(Si ) 0.1556 4(Si ) 0.0657 - 5(C ) 0.2195 6(C ) 0.2123 7(C ) 0.1298 8(C ) 0.0328 + 1(Si ) 0.1226 2(Si ) 0.1329 3(Si ) 0.0697 4(Si ) 0.0805 + 5(C ) 0.1709 6(C ) 0.1420 7(C ) 0.1255 8(C ) 0.1560 == ANGULAR MOMENTUM POPULATIONS === @@ -6021,43 +6054,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.15888 0.26629 0.13384 -0.26468 + 1 Si 1 0.09075 -0.22621 0.07732 0.18329 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.02786 -0.09905 -0.13382 -0.01188 + 2 Si 1 0.10209 -0.23833 -0.07732 -0.19826 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.11384 0.09904 -0.18432 0.26468 + 3 Si 1 0.10634 0.23833 0.12626 -0.18330 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.10502 -0.26629 0.18431 0.01188 + 4 Si 1 0.10642 0.22621 -0.12626 0.19826 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.13014 0.19796 -0.06812 -0.29380 + 5 C 1 0.16641 -0.11416 -0.23829 0.31081 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.03171 0.13684 0.06812 0.09134 + 6 C 1 0.13756 0.13228 0.23829 0.25156 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.24503 -0.13684 -0.37415 0.29380 + 7 C 1 0.16410 -0.13228 0.22362 -0.31081 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18752 -0.19796 0.37415 -0.09134 + 8 C 1 0.12632 0.11416 -0.22362 -0.25156 === DISTRIBUTION === - 1(Si ) 0.1589 2(Si ) 0.0279 3(Si ) 0.1138 4(Si ) 0.1050 - 5(C ) 0.1301 6(C ) 0.0317 7(C ) 0.2450 8(C ) 0.1875 + 1(Si ) 0.0907 2(Si ) 0.1021 3(Si ) 0.1063 4(Si ) 0.1064 + 5(C ) 0.1664 6(C ) 0.1376 7(C ) 0.1641 8(C ) 0.1263 == ANGULAR MOMENTUM POPULATIONS === @@ -6075,41 +6108,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.13690 0.14810 -0.33678 -0.03936 + 1 Si 1 0.10657 -0.21879 -0.09968 0.22084 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.16899 0.23451 0.33677 0.02402 + 2 Si 1 0.09948 0.21769 0.09968 0.20531 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.06687 -0.23452 -0.10162 0.03936 + 3 Si 1 0.10284 -0.21769 0.08176 -0.22084 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.03283 -0.14809 0.10162 -0.02402 + 4 Si 1 0.09670 0.21879 -0.08176 -0.20531 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.09161 0.27464 0.09067 -0.08925 + 5 C 1 0.13818 -0.24709 0.25479 0.11049 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21361 -0.25608 -0.09067 -0.37392 + 6 C 1 0.14908 -0.26879 -0.25479 -0.10916 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.07373 0.25607 0.01395 0.08925 + 7 C 1 0.15931 0.26879 0.27359 -0.11049 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.21544 -0.27464 -0.01395 0.37393 + 8 C 1 0.14783 0.24709 -0.27359 0.10916 === DISTRIBUTION === - 1(Si ) 0.1369 2(Si ) 0.1690 3(Si ) 0.0669 4(Si ) 0.0328 - 5(C ) 0.0916 6(C ) 0.2136 7(C ) 0.0737 8(C ) 0.2154 + 1(Si ) 0.1066 2(Si ) 0.0995 3(Si ) 0.1028 4(Si ) 0.0967 + 5(C ) 0.1382 6(C ) 0.1491 7(C ) 0.1593 8(C ) 0.1478 == ANGULAR MOMENTUM POPULATIONS === @@ -6121,98 +6154,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18336E+01 E= 0.61404E-01 ( 1.671eV) +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61405E-01 ( 1.671eV) NO ATOM L POPULATION s - 1 Si 0 0.00225 -0.04748 + 1 Si 0 0.00149 -0.03859 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00002 + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.06218 -0.24936 - px pz py - 2 Si 1 0.00000 0.00000 0.00000 -0.00002 - s - 3 Si 0 0.01714 -0.13092 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00002 - s - 4 Si 0 0.18298 0.42776 - px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00001 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.18386 0.31703 -0.24746 -0.14873 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18386 -0.31702 -0.24746 0.14873 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.18386 -0.31702 0.24746 -0.14873 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18386 0.31702 0.24746 0.14873 - - -=== DISTRIBUTION === - - 1(Si ) 0.0023 2(Si ) 0.0622 3(Si ) 0.0171 4(Si ) 0.1830 - 5(C ) 0.1839 6(C ) 0.1839 7(C ) 0.1839 8(C ) 0.1839 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2646 0.7354 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61404E-01 ( 1.671eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00189 -0.04348 - px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00001 - s - 2 Si 0 0.11568 0.34012 + 2 Si 0 0.13006 0.36064 px pz py 2 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 3 Si 0 0.14080 -0.37524 + 3 Si 0 0.13136 -0.36244 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00001 + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.00618 0.07859 + 4 Si 0 0.00163 0.04039 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18386 0.02928 0.24730 -0.34907 + 5 C 1 0.18386 0.00150 0.26848 -0.33433 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18386 -0.02927 0.24730 0.34907 + 6 C 1 0.18386 -0.00150 0.26848 0.33433 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18386 -0.02928 -0.24730 -0.34907 + 7 C 1 0.18386 -0.00150 -0.26848 -0.33433 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18386 0.02927 -0.24730 0.34907 + 8 C 1 0.18386 0.00150 -0.26848 0.33433 === DISTRIBUTION === - 1(Si ) 0.0019 2(Si ) 0.1157 3(Si ) 0.1408 4(Si ) 0.0062 + 1(Si ) 0.0015 2(Si ) 0.1301 3(Si ) 0.1314 4(Si ) 0.0016 5(C ) 0.1839 6(C ) 0.1839 7(C ) 0.1839 8(C ) 0.1839 @@ -6225,46 +6206,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61404E-01 ( 1.671eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61405E-01 ( 1.671eV) NO ATOM L POPULATION s - 1 Si 0 0.19427 0.44076 + 1 Si 0 0.14074 0.37516 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.02055 -0.14337 + 2 Si 0 0.00064 0.02521 px pz py - 2 Si 1 0.00000 0.00000 -0.00000 0.00001 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.04047 -0.20117 + 3 Si 0 0.00286 -0.05352 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00926 -0.09622 + 4 Si 0 0.12031 -0.34685 px pz py 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18386 0.28723 0.24793 0.19973 + 5 C 1 0.18386 0.02359 0.33377 0.26814 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18386 -0.28723 0.24792 -0.19974 + 6 C 1 0.18386 -0.02360 0.33377 -0.26814 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18386 -0.28723 -0.24793 0.19974 + 7 C 1 0.18386 -0.02360 -0.33378 0.26814 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18386 0.28723 -0.24793 -0.19974 + 8 C 1 0.18386 0.02360 -0.33378 -0.26814 === DISTRIBUTION === - 1(Si ) 0.1943 2(Si ) 0.0206 3(Si ) 0.0405 4(Si ) 0.0093 + 1(Si ) 0.1407 2(Si ) 0.0006 3(Si ) 0.0029 4(Si ) 0.1203 5(C ) 0.1839 6(C ) 0.1839 7(C ) 0.1839 8(C ) 0.1839 @@ -6277,151 +6258,203 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20270E-01 ( -0.552eV) +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61405E-01 ( 1.671eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05618 0.23702 + px pz py + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 2 Si 0 0.06771 -0.26022 + px pz py + 2 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 3 Si 0 0.06418 -0.25335 + px pz py + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 4 Si 0 0.07647 0.27654 + px pz py + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18386 0.42814 -0.01933 -0.01361 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18386 -0.42814 -0.01933 0.01361 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18386 -0.42814 0.01933 -0.01361 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18386 0.42814 0.01933 0.01361 + + +=== DISTRIBUTION === + + 1(Si ) 0.0562 2(Si ) 0.0677 3(Si ) 0.0642 4(Si ) 0.0765 + 5(C ) 0.1839 6(C ) 0.1839 7(C ) 0.1839 8(C ) 0.1839 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2645 0.7355 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20269E-01 ( -0.552eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17216 0.28622 0.27740 0.11528 + 1 Si 1 0.17216 -0.19395 0.10496 0.35147 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17216 -0.28622 0.27740 -0.11528 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17216 -0.28622 -0.27740 0.11528 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17216 0.28622 -0.27740 -0.11528 - s - 5 C 0 0.20838 -0.45649 - px pz py - 5 C 1 0.00000 0.00000 0.00000 0.00001 - s - 6 C 0 0.00696 0.08344 - px pz py - 6 C 1 0.00000 -0.00000 0.00001 0.00000 - s - 7 C 0 0.09088 0.30146 - px pz py - 7 C 1 0.00000 0.00001 -0.00000 -0.00000 - s - 8 C 0 0.00512 0.07159 - px pz py - 8 C 1 0.00000 -0.00000 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 - 5(C ) 0.2084 6(C ) 0.0070 7(C ) 0.0909 8(C ) 0.0051 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3113 0.6887 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20270E-01 ( -0.552eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17216 -0.13132 -0.02767 0.39262 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.17216 0.13132 -0.02767 -0.39262 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17216 0.13132 0.02767 0.39262 - s - 4 Si 0 0.00000 -0.00001 - px pz py - 4 Si 1 0.17216 -0.13132 0.02767 -0.39262 - s - 5 C 0 0.02468 -0.15709 - px pz py - 5 C 1 0.00000 -0.00001 0.00001 0.00001 - s - 6 C 0 0.03775 0.19430 - px pz py - 6 C 1 0.00000 0.00001 0.00001 0.00001 - s - 7 C 0 0.13757 -0.37090 - px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00001 - s - 8 C 0 0.11135 0.33369 - px pz py - 8 C 1 0.00000 -0.00001 -0.00001 0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 - 5(C ) 0.0247 6(C ) 0.0378 7(C ) 0.1376 8(C ) 0.1113 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3113 0.6887 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20270E-01 ( -0.552eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17216 -0.27018 0.30732 -0.06871 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.17216 0.27018 0.30732 0.06871 + 2 Si 1 0.17216 0.19395 0.10496 -0.35147 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17216 0.27018 -0.30732 -0.06871 + 3 Si 1 0.17216 0.19395 -0.10496 0.35147 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17216 -0.27018 -0.30732 0.06871 + 4 Si 1 0.17216 -0.19395 -0.10496 -0.35147 s - 5 C 0 0.00045 0.02122 + 5 C 0 0.03115 -0.17649 px pz py - 5 C 1 0.00000 -0.00000 -0.00000 0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.18879 -0.43450 + 6 C 0 0.00125 0.03534 px pz py - 6 C 1 0.00000 0.00000 0.00001 -0.00001 + 6 C 1 0.00000 0.00000 0.00000 -0.00000 s - 7 C 0 0.00507 0.07117 + 7 C 0 0.08771 -0.29616 px pz py - 7 C 1 0.00000 -0.00000 0.00000 -0.00000 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.11704 0.34211 + 8 C 0 0.19124 0.43731 px pz py - 8 C 1 0.00000 0.00000 0.00001 0.00000 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 - 5(C ) 0.0005 6(C ) 0.1888 7(C ) 0.0051 8(C ) 0.1170 + 5(C ) 0.0311 6(C ) 0.0012 7(C ) 0.0877 8(C ) 0.1912 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3113 0.6887 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20269E-01 ( -0.552eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17216 -0.16552 -0.37984 0.02210 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17216 0.16552 -0.37984 -0.02210 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17216 0.16552 0.37984 0.02210 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.17216 -0.16552 0.37984 -0.02210 + s + 5 C 0 0.12379 0.35184 + px pz py + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 6 C 0 0.02527 0.15897 + px pz py + 6 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 7 C 0 0.14558 -0.38155 + px pz py + 7 C 1 0.00000 0.00000 0.00000 -0.00000 + s + 8 C 0 0.01671 -0.12925 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 + 5(C ) 0.1238 6(C ) 0.0253 7(C ) 0.1456 8(C ) 0.0167 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3113 0.6887 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20269E-01 ( -0.552eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17216 0.32734 -0.12988 0.21942 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17216 -0.32734 -0.12988 -0.21942 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17216 -0.32734 0.12988 0.21942 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17216 0.32734 0.12988 -0.21942 + s + 5 C 0 0.07857 -0.28031 + px pz py + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 6 C 0 0.20699 0.45496 + px pz py + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 7 C 0 0.00022 -0.01476 + px pz py + 7 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 8 C 0 0.02557 -0.15989 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 + 5(C ) 0.0786 6(C ) 0.2070 7(C ) 0.0002 8(C ) 0.0256 == ANGULAR MOMENTUM POPULATIONS === @@ -6439,7 +6472,7 @@ NO ATOM L POPULATION s 1 Si 0 0.15175 -0.38955 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 2 Si 0 0.15175 -0.38955 px pz py @@ -6447,11 +6480,11 @@ NO ATOM L POPULATION s 3 Si 0 0.15175 -0.38955 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s 4 Si 0 0.15175 -0.38955 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s 5 C 0 0.09825 -0.31344 px pz py @@ -6459,15 +6492,15 @@ NO ATOM L POPULATION s 6 C 0 0.09825 -0.31344 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09825 -0.31344 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s 8 C 0 0.09825 -0.31344 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 -0.00000 === DISTRIBUTION === @@ -6480,22 +6513,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51593 0.35016 1.16577 - 1 Si DOWN 1.51593 0.35016 1.16577 - 2 Si UP 1.51594 0.35016 1.16578 - 2 Si DOWN 1.51594 0.35016 1.16578 - 3 Si UP 1.51594 0.35016 1.16578 - 3 Si DOWN 1.51594 0.35016 1.16578 - 4 Si UP 1.51595 0.35017 1.16578 - 4 Si DOWN 1.51595 0.35017 1.16578 + 1 Si UP 1.51594 0.35016 1.16577 + 1 Si DOWN 1.51594 0.35016 1.16577 + 2 Si UP 1.51594 0.35016 1.16577 + 2 Si DOWN 1.51594 0.35016 1.16577 + 3 Si UP 1.51594 0.35016 1.16577 + 3 Si DOWN 1.51594 0.35016 1.16577 + 4 Si UP 1.51594 0.35016 1.16577 + 4 Si DOWN 1.51594 0.35016 1.16577 5 C UP 2.48406 0.33176 2.15230 5 C DOWN 2.48406 0.33176 2.15230 6 C UP 2.48406 0.33176 2.15230 @@ -6513,7 +6546,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.05% 82.95% 0.00% 0.00% UP 17.05% 82.95% 0.00% 0.00% TOTAL 17.05% 82.95% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -6522,72 +6555,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.425 4.000 1.575 - 2 Si -2.424 4.000 1.576 - 3 Si -2.412 4.000 1.588 - 4 Si -2.430 4.000 1.570 - 5 C -5.570 4.000 -1.570 - 6 C -5.580 4.000 -1.580 - 7 C -5.580 4.000 -1.580 - 8 C -5.580 4.000 -1.580 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.602 4.000 1.398 + 2 Si -2.602 4.000 1.398 + 3 Si -2.602 4.000 1.398 + 4 Si -2.602 4.000 1.398 + 5 C -5.398 4.000 -1.398 + 6 C -5.398 4.000 -1.398 + 7 C -5.398 4.000 -1.398 + 8 C -5.398 4.000 -1.398 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 0.297 1.537 -4.258 - 2 Si 4.000 0.305 1.522 -4.251 - 3 Si 4.000 0.509 1.156 -4.077 - 4 Si 4.000 0.216 1.683 -4.328 - 5 C 4.000 -2.613 5.591 -8.548 - 6 C 4.000 -2.754 5.849 -8.675 - 7 C 4.000 -2.756 5.851 -8.675 - 8 C 4.000 -2.763 5.865 -8.682 + 1 Si 4.000 2.158 -1.358 -3.402 + 2 Si 4.000 2.158 -1.358 -3.402 + 3 Si 4.000 2.158 -1.358 -3.402 + 4 Si 4.000 2.158 -1.358 -3.402 + 5 C 4.000 1.985 -2.312 -5.071 + 6 C 4.000 1.985 -2.312 -5.071 + 7 C 4.000 1.985 -2.312 -5.071 + 8 C 4.000 1.985 -2.312 -5.071 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 3 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) (ion) =( -0.00000 0.00000 0.00000 ) (electronic) =( 0.00000 -0.00000 -0.00000 ) - 2 Si Atomic Electric Field =( 0.00000 0.00001 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00000 ) - (electronic) =( 0.00000 0.00002 0.00000 ) - 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) + 7 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) (ion) =( 0.00000 -0.00000 -0.00000 ) (electronic) =( -0.00000 0.00000 0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) - (ion) =( 0.00000 0.00001 0.00000 ) - (electronic) =( -0.00000 -0.00002 -0.00000 ) - 5 C Atomic Electric Field =( -0.00000 -0.00003 -0.00002 ) - (ion) =( 0.00000 0.00001 0.00001 ) - (electronic) =( -0.00001 -0.00004 -0.00003 ) - 6 C Atomic Electric Field =( 0.00001 0.00003 -0.00002 ) - (ion) =( -0.00000 -0.00001 0.00001 ) - (electronic) =( 0.00001 0.00004 -0.00003 ) - 7 C Atomic Electric Field =( 0.00000 -0.00003 0.00002 ) - (ion) =( -0.00001 0.00001 -0.00001 ) - (electronic) =( 0.00001 -0.00004 0.00003 ) - 8 C Atomic Electric Field =( -0.00001 0.00002 0.00002 ) - (ion) =( 0.00000 -0.00001 -0.00001 ) - (electronic) =( -0.00001 0.00004 0.00003 ) output psi filename:./SiC.stress.movecs @@ -6595,35 +6628,40 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.479822E+00 - main loop : 0.606925E+00 - epilogue : 0.389262E+00 - total : 0.147601E+01 - cputime/step: 0.126443E-01 ( 48 evalulations, 21 linesearches) + prologue : 0.133421E+00 + main loop : 0.484560E+01 + epilogue : 0.160287E+00 + total : 0.513931E+01 + cputime/step: 0.621231E-02 ( 780 evalulations, 112 linesearches) Time spent doing total step percent - total time : 0.148304E+01 0.308967E-01 100.0 % - i/o time : 0.408177E+00 0.850369E-02 27.5 % - FFTs : 0.158515E-01 0.330239E-03 1.1 % - dot products : 0.575021E-01 0.119796E-02 3.9 % - geodesic : 0.112394E+00 0.234154E-02 7.6 % - ffm_dgemm : 0.130680E-01 0.272250E-03 0.9 % - fmf_dgemm : 0.887600E-01 0.184917E-02 6.0 % - m_diagonalize : 0.251673E-02 0.524318E-04 0.2 % - exchange correlation : 0.379281E-01 0.790169E-03 2.6 % - local pseudopotentials : 0.929832E-04 0.193715E-05 0.0 % - non-local pseudopotentials : 0.105358E+00 0.219496E-02 7.1 % - hartree potentials : 0.135800E-02 0.282916E-04 0.1 % - ion-ion interaction : 0.133355E+00 0.277823E-02 9.0 % - structure factors : 0.259925E-01 0.541511E-03 1.8 % - phase factors : 0.169267E-04 0.352640E-06 0.0 % - masking and packing : 0.341439E-01 0.711332E-03 2.3 % - queue fft : 0.155261E+00 0.323460E-02 10.5 % - queue fft (serial) : 0.105376E+00 0.219534E-02 7.1 % - queue fft (message passing): 0.450536E-01 0.938617E-03 3.0 % - - >>> JOB COMPLETED AT Fri May 17 10:59:19 2013 <<< + total time : 0.514135E+01 0.659147E-02 100.0 % + i/o time : 0.126948E+00 0.162753E-03 2.5 % + FFTs : 0.239276E+00 0.306764E-03 4.7 % + dot products : 0.411406E+00 0.527444E-03 8.0 % + geodesic : 0.545091E+00 0.698835E-03 10.6 % + ffm_dgemm : 0.482641E-01 0.618770E-04 0.9 % + fmf_dgemm : 0.119173E+00 0.152785E-03 2.3 % + mmm_dgemm : 0.485156E-02 0.621995E-05 0.1 % + m_diagonalize : 0.916786E-02 0.117537E-04 0.2 % + exchange correlation : 0.228032E+00 0.292348E-03 4.4 % + local pseudopotentials : 0.501150E-04 0.642500E-07 0.0 % + non-local pseudopotentials : 0.299469E+00 0.383934E-03 5.8 % + hartree potentials : 0.132724E-01 0.170158E-04 0.3 % + ion-ion interaction : 0.492132E-01 0.630938E-04 1.0 % + structure factors : 0.408044E-01 0.523134E-04 0.8 % + phase factors : 0.166560E-04 0.213538E-07 0.0 % + masking and packing : 0.872347E+00 0.111839E-02 17.0 % + queue fft : 0.315966E+01 0.405084E-02 61.5 % + queue fft (serial) : 0.673644E+00 0.863646E-03 13.1 % + queue fft (message passing): 0.245155E+01 0.314302E-02 47.7 % + non-local psp FFM : 0.192353E+00 0.246606E-03 3.7 % + non-local psp FMF : 0.695657E-01 0.891868E-04 1.4 % + non-local psp FFM A : 0.178378E-01 0.228690E-04 0.3 % + non-local psp FFM B : 0.139023E+00 0.178235E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:31 2023 <<< Line search: step= 1.00 grad=-2.9D-04 hess= 1.5D-05 energy= -38.355761 mode=restrict new step= 4.00 predicted energy= -38.356397 @@ -6631,54 +6669,54 @@ Time spent doing total step percent -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.10583469 4.10580751 4.10581436 - 2 Si 14.0000 0.00000957 0.00016606 4.10585874 - 3 Si 14.0000 8.21166445 4.10586770 0.00000150 - 4 Si 14.0000 4.10583931 8.21150900 8.21167148 - 5 C 6.0000 6.15887358 6.15882894 6.15864881 - 6 C 6.0000 2.05301955 2.05285803 6.15898601 - 7 C 6.0000 2.05276751 6.15885829 2.05300306 - 8 C 6.0000 6.15868778 2.05280771 2.05270648 - + 1 Si 14.0000 4.10583346 4.10583533 4.10582245 + 2 Si 14.0000 0.00000065 0.00000514 4.10584796 + 3 Si 14.0000 8.21166984 4.10583505 0.00000324 + 4 Si 14.0000 4.10583701 8.21166508 8.21166732 + 5 C 6.0000 6.15874981 6.15874075 6.15874739 + 6 C 6.0000 2.05292818 2.05292807 6.15875867 + 7 C 6.0000 2.05290621 6.15876562 2.05291928 + 8 C 6.0000 6.15875593 2.05290611 2.05291566 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.212 0.000 -0.000 > + + a1=< 8.212 0.000 0.000 > a2=< 0.000 8.212 -0.000 > - a3=< -0.000 -0.000 8.212 > + a3=< 0.000 -0.000 8.212 > a= 8.212 b= 8.212 c= 8.212 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 553.7 - + reciprocal lattice vectors in a.u. - - b1=< 0.765 -0.000 0.000 > + + b1=< 0.765 -0.000 -0.000 > b2=< -0.000 0.765 0.000 > - b3=< 0.000 0.000 0.765 > - + b3=< -0.000 0.000 0.765 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -6689,13 +6727,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:19 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:31 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -6709,18 +6749,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -6736,7 +6769,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -6744,36 +6777,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.212 0.000 -0.000 > + lattice: a1=< 8.212 0.000 0.000 > a2=< 0.000 8.212 -0.000 > - a3=< -0.000 -0.000 8.212 > - reciprocal: b1=< 0.765 -0.000 0.000 > + a3=< 0.000 -0.000 8.212 > + reciprocal: b1=< 0.765 -0.000 -0.000 > b2=< -0.000 0.765 0.000 > - b3=< 0.000 0.000 0.765 > + b3=< -0.000 0.000 0.765 > lattice: a= 8.212 b= 8.212 c= 8.212 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 553.7 - density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.61 and 8 - madelung= 1.76011888 + density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.61 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.09411387) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -6784,109 +6817,122 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:20 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:31 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835639438E+02 -0.75132E-06 0.31032E-04 - 20 -0.3835639543E+02 -0.13523E-07 0.10170E-07 - 30 -0.3835639545E+02 -0.18828E-08 0.80892E-09 - 40 -0.3835639546E+02 -0.24505E-09 0.12686E-08 - 50 -0.3835639546E+02 -0.13821E-09 0.25473E-11 + 10 -0.3835639349E+02 -0.10290E-05 0.31416E-04 + 20 -0.3835639536E+02 -0.32692E-07 0.47346E-07 + 30 -0.3835639540E+02 -0.35527E-14 0.22381E-08 + 40 -0.3835639552E+02 -0.11030E-08 0.11955E-08 + - 10 steepest descent iterations performed + 50 -0.3835639555E+02 0.00000E+00 0.81533E-09 + 60 -0.3835639556E+02 -0.15466E-09 0.41387E-09 + - 10 steepest descent iterations performed + 70 -0.3835639556E+02 -0.45350E-11 0.16242E-09 + 80 -0.3835639556E+02 -0.36742E-10 0.93826E-10 + - 10 steepest descent iterations performed + 90 -0.3835639556E+02 -0.62741E-11 0.57406E-10 + 100 -0.3835639556E+02 -0.24063E-10 0.35849E-10 + - 10 steepest descent iterations performed + 110 -0.3835639556E+02 -0.31726E-11 0.19624E-10 + 120 -0.3835639556E+02 -0.17167E-10 0.36915E-10 + - 10 steepest descent iterations performed + 130 -0.3835639556E+02 -0.41567E-12 0.21558E-10 + 140 -0.3835639556E+02 -0.12369E-10 0.30898E-10 + - 10 steepest descent iterations performed + 150 -0.3835639557E+02 -0.18794E-11 0.14240E-10 + 160 -0.3835639557E+02 -0.14424E-11 0.48304E-11 + 170 -0.3835639557E+02 -0.81890E-12 0.73732E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:21 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:37 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835639546E+02 ( -0.47945E+01/ion) - total orbital energy: 0.4897983482E+01 ( 0.30612E+00/electron) - hartree energy : 0.5043606689E+01 ( 0.31523E+00/electron) - exc-corr energy : -0.1228336022E+02 ( -0.76771E+00/electron) - ion-ion energy : -0.4198353210E+02 ( -0.52479E+01/ion) + total energy : -0.3835639557E+02 ( -0.47945E+01/ion) + total orbital energy: 0.4897996504E+01 ( 0.30612E+00/electron) + hartree energy : 0.5043603778E+01 ( 0.31523E+00/electron) + exc-corr energy : -0.1228336328E+02 ( -0.76771E+00/electron) + ion-ion energy : -0.4198354911E+02 ( -0.52479E+01/ion) - kinetic (planewave) : 0.2417692851E+02 ( 0.15111E+01/electron) - V_local (planewave) : -0.1590869914E+02 ( -0.99429E+00/electron) - V_nl (planewave) : 0.2598660795E+01 ( 0.16242E+00/electron) - V_Coul (planewave) : 0.1008721338E+02 ( 0.63045E+00/electron) - V_xc. (planewave) : -0.1605612007E+02 ( -0.10035E+01/electron) - Virial Coefficient : -0.7974108465E+00 + kinetic (planewave) : 0.2417694276E+02 ( 0.15111E+01/electron) + V_local (planewave) : -0.1590869249E+02 ( -0.99429E+00/electron) + V_nl (planewave) : 0.2598662783E+01 ( 0.16242E+00/electron) + V_Coul (planewave) : 0.1008720756E+02 ( 0.63045E+00/electron) + V_xc. (planewave) : -0.1605612410E+02 ( -0.10035E+01/electron) + Virial Coefficient : -0.7974104272E+00 orbital energies: - 0.3629945E+00 ( 9.878eV) - 0.3629945E+00 ( 9.878eV) - 0.3629944E+00 ( 9.878eV) - 0.2389326E+00 ( 6.502eV) - 0.2389313E+00 ( 6.502eV) - 0.2389301E+00 ( 6.502eV) - 0.2389260E+00 ( 6.502eV) - 0.2389253E+00 ( 6.502eV) - 0.2389238E+00 ( 6.501eV) - 0.6404230E-01 ( 1.743eV) - 0.6404017E-01 ( 1.743eV) - 0.6403910E-01 ( 1.743eV) - -0.1759012E-01 ( -0.479eV) - -0.1759013E-01 ( -0.479eV) - -0.1759013E-01 ( -0.479eV) - -0.2129120E+00 ( -5.794eV) + 0.3629950E+00 ( 9.878eV) + 0.3629949E+00 ( 9.878eV) + 0.3629949E+00 ( 9.878eV) + 0.2389289E+00 ( 6.502eV) + 0.2389288E+00 ( 6.502eV) + 0.2389286E+00 ( 6.502eV) + 0.2389286E+00 ( 6.502eV) + 0.2389284E+00 ( 6.502eV) + 0.2389283E+00 ( 6.502eV) + 0.6404093E-01 ( 1.743eV) + 0.6404092E-01 ( 1.743eV) + 0.6404089E-01 ( 1.743eV) + -0.1758974E-01 ( -0.479eV) + -0.1758975E-01 ( -0.479eV) + -0.1758977E-01 ( -0.479eV) + -0.2129118E+00 ( -5.794eV) - Total PSPW energy : -0.3835639546E+02 + Total PSPW energy : -0.3835639557E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, -0.0000 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, -0.0001, -0.0001 ) au -|mu| = 0.0001 au, 0.0003 Debye +spin up ( 0.0000, -0.0000, 0.0000 ) +spin down ( 0.0000, -0.0000, 0.0000 ) + total ( 0.0000, -0.0000, 0.0000 ) +ionic ( -0.0000, -0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, -0.0001, -0.0001 ) au -|mu| = 0.0001 au, 0.0003 Debye +mu = ( -0.0000, 0.0000, -0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye -Translation force removed: ( -0.00000 -0.00000 0.00000) +Translation force removed: ( 0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 Si ( -0.00000 -0.00002 -0.00000 ) - 3 Si ( 0.00000 -0.00000 -0.00000 ) - 4 Si ( -0.00000 0.00002 0.00000 ) - 5 C ( -0.00003 -0.00002 0.00001 ) - 6 C ( -0.00002 0.00002 -0.00005 ) - 7 C ( 0.00003 -0.00003 -0.00001 ) - 8 C ( 0.00001 0.00003 0.00005 ) - C.O.M. ( 0.00000 -0.00000 0.00000 ) + 1 Si ( 0.000000 -0.000000 0.000002 ) + 2 Si ( -0.000000 -0.000001 -0.000002 ) + 3 Si ( 0.000000 -0.000000 -0.000000 ) + 4 Si ( -0.000000 0.000001 0.000000 ) + 5 C ( 0.000001 0.000004 0.000002 ) + 6 C ( -0.000003 -0.000003 -0.000002 ) + 7 C ( 0.000003 -0.000004 -0.000001 ) + 8 C ( -0.000001 0.000004 0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.104042E-03 - |F|/nion = 0.130052E-04 - max|Fatom|= 0.570317E-04 ( 0.003eV/Angstrom) + |F| = 0.932015E-05 + |F|/nion = 0.116502E-05 + max|Fatom|= 0.511472E-05 ( 0.000eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -6896,69 +6942,71 @@ Translation force removed: ( -0.00000 -0.00000 0.00000) ============= total gradient ============== - S = ( 0.00777 0.00000 -0.00000 ) - ( 0.00000 0.00777 0.00000 ) - ( -0.00000 0.00000 0.00777 ) + S = ( 0.00777 -0.00000 0.00000 ) + ( -0.00000 0.00777 -0.00000 ) + ( 0.00000 -0.00000 0.00777 ) =================================================== - |S| = 0.13454E-01 + |S| = 0.13452E-01 pressure = 0.777E-02 au - = 0.229E+01 Mbar - = 0.229E+03 GPa + = 0.228E+01 Mbar + = 0.228E+03 GPa = 0.226E+07 atm - + dE/da = 0.00777 dE/db = 0.00777 dE/dc = 0.00777 - dE/dalpha = -0.00000 - dE/dbeta = 0.00000 - dE/dgamma = -0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + dE/dalpha = 0.00000 + dE/dbeta = -0.00000 + dE/dgamma = 0.00000 + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si 2.172713 2.172699 2.172703 -Si 0.000005 0.000088 -2.172703 -Si -0.000005 -2.172698 0.000001 -Si -2.172713 -0.000087 -0.000001 -C -1.086295 -1.086318 -1.086414 -C 1.086411 1.086325 -1.086235 -C 1.086277 -1.086303 1.086402 -C -1.086393 1.086299 1.086245 + + 8 + +Si 2.172713 -2.172713 2.172707 +Si 0.000000 0.000003 -2.172707 +Si -0.000001 2.172713 0.000002 +Si -2.172713 -0.000003 -0.000002 +C -1.086359 -1.086363 -1.086360 +C 1.086362 1.086362 -1.086354 +C 1.086351 -1.086350 1.086358 +C -1.086355 1.086351 1.086356 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -6976,41 +7024,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01347 -0.08468 -0.06974 0.03792 + 1 Si 1 0.01346 -0.01352 -0.07254 0.08950 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01344 -0.08448 -0.06977 0.03788 + 2 Si 1 0.01346 -0.01352 -0.07254 0.08950 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01345 -0.08446 -0.06983 0.03791 + 3 Si 1 0.01346 -0.01352 -0.07254 0.08950 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01346 -0.08461 -0.06977 0.03789 + 4 Si 1 0.01346 -0.01351 -0.07254 0.08950 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23655 0.35456 0.29256 -0.15891 + 5 C 1 0.23654 0.05668 0.30416 -0.37526 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23651 0.35452 0.29254 -0.15889 + 6 C 1 0.23654 0.05668 0.30416 -0.37526 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23656 0.35454 0.29258 -0.15892 + 7 C 1 0.23655 0.05668 0.30416 -0.37526 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23655 0.35455 0.29256 -0.15893 + 8 C 1 0.23654 0.05668 0.30416 -0.37526 === DISTRIBUTION === - 1(Si ) 0.0135 2(Si ) 0.0134 3(Si ) 0.0134 4(Si ) 0.0135 - 5(C ) 0.2366 6(C ) 0.2365 7(C ) 0.2366 8(C ) 0.2366 + 1(Si ) 0.0135 2(Si ) 0.0135 3(Si ) 0.0135 4(Si ) 0.0135 + 5(C ) 0.2365 6(C ) 0.2365 7(C ) 0.2365 8(C ) 0.2365 == ANGULAR MOMENTUM POPULATIONS === @@ -7026,43 +7074,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00001 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01348 -0.00724 0.06203 0.09787 + 1 Si 1 0.01346 0.00673 -0.09046 -0.07230 s - 2 Si 0 0.00000 0.00003 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01345 -0.00738 0.06201 0.09771 + 2 Si 1 0.01346 0.00673 -0.09046 -0.07230 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01347 -0.00741 0.06195 0.09784 + 3 Si 1 0.01346 0.00674 -0.09046 -0.07230 s - 4 Si 0 0.00000 -0.00003 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01343 -0.00725 0.06194 0.09769 + 4 Si 1 0.01346 0.00673 -0.09046 -0.07230 s - 5 C 0 0.00000 0.00006 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23656 0.03072 -0.25990 -0.40996 + 5 C 1 0.23654 -0.02822 0.37927 0.30315 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23656 0.03065 -0.25990 -0.40996 + 6 C 1 0.23655 -0.02822 0.37927 0.30315 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23652 0.03065 -0.25984 -0.40995 + 7 C 1 0.23654 -0.02822 0.37927 0.30315 s - 8 C 0 0.00000 -0.00005 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23654 0.03074 -0.25985 -0.40996 + 8 C 1 0.23655 -0.02822 0.37927 0.30315 === DISTRIBUTION === - 1(Si ) 0.0135 2(Si ) 0.0134 3(Si ) 0.0135 4(Si ) 0.0134 - 5(C ) 0.2366 6(C ) 0.2366 7(C ) 0.2365 8(C ) 0.2365 + 1(Si ) 0.0135 2(Si ) 0.0135 3(Si ) 0.0135 4(Si ) 0.0135 + 5(C ) 0.2365 6(C ) 0.2365 7(C ) 0.2365 8(C ) 0.2365 == ANGULAR MOMENTUM POPULATIONS === @@ -7078,43 +7126,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01347 0.07902 -0.06902 0.04963 + 1 Si 1 0.01346 -0.11501 0.00324 -0.01475 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01347 0.07910 -0.06895 0.04955 + 2 Si 1 0.01346 -0.11501 0.00323 -0.01475 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01345 0.07913 -0.06877 0.04962 + 3 Si 1 0.01346 -0.11501 0.00323 -0.01476 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01343 0.07902 -0.06881 0.04954 + 4 Si 1 0.01346 -0.11501 0.00323 -0.01475 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23651 -0.33149 0.28880 -0.20789 + 5 C 1 0.23654 0.48222 -0.01356 0.06185 s - 6 C 0 0.00000 -0.00005 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23656 -0.33154 0.28882 -0.20791 + 6 C 1 0.23654 0.48222 -0.01356 0.06185 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23656 -0.33152 0.28883 -0.20791 + 7 C 1 0.23654 0.48222 -0.01356 0.06185 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23654 -0.33150 0.28885 -0.20789 + 8 C 1 0.23654 0.48222 -0.01356 0.06185 === DISTRIBUTION === - 1(Si ) 0.0135 2(Si ) 0.0135 3(Si ) 0.0135 4(Si ) 0.0134 - 5(C ) 0.2365 6(C ) 0.2366 7(C ) 0.2366 8(C ) 0.2365 + 1(Si ) 0.0135 2(Si ) 0.0135 3(Si ) 0.0135 4(Si ) 0.0135 + 5(C ) 0.2365 6(C ) 0.2365 7(C ) 0.2365 8(C ) 0.2365 == ANGULAR MOMENTUM POPULATIONS === @@ -7132,41 +7180,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.13228 -0.16043 0.32488 0.03153 + 1 Si 1 0.10990 0.22820 0.10445 -0.21659 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.16230 -0.23708 -0.32489 -0.02342 + 2 Si 1 0.09229 -0.21024 -0.10445 -0.19283 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.07076 0.23706 0.11649 -0.03153 + 3 Si 1 0.10243 0.21023 -0.10641 0.21659 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.03987 0.16047 -0.11647 0.02341 + 4 Si 1 0.10058 -0.22820 0.10641 0.19283 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.09362 -0.27229 -0.07969 0.11457 + 5 C 1 0.14442 0.24921 -0.25120 -0.13862 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20996 0.26244 0.07970 0.36706 + 6 C 1 0.13768 0.24683 0.25120 0.11685 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08218 -0.26246 -0.01313 -0.11457 + 7 C 1 0.15854 -0.24683 -0.27999 0.13862 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.20903 0.27227 0.01313 -0.36706 + 8 C 1 0.15415 -0.24921 0.27999 -0.11685 === DISTRIBUTION === - 1(Si ) 0.1323 2(Si ) 0.1623 3(Si ) 0.0708 4(Si ) 0.0399 - 5(C ) 0.0936 6(C ) 0.2100 7(C ) 0.0822 8(C ) 0.2090 + 1(Si ) 0.1099 2(Si ) 0.0923 3(Si ) 0.1024 4(Si ) 0.1006 + 5(C ) 0.1444 6(C ) 0.1377 7(C ) 0.1585 8(C ) 0.1542 == ANGULAR MOMENTUM POPULATIONS === @@ -7184,41 +7232,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.15076 -0.28260 -0.15092 0.21936 + 1 Si 1 0.09633 -0.21639 0.09312 0.20208 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.03514 0.10915 0.15096 0.02092 + 2 Si 1 0.11012 -0.24191 -0.09312 -0.20720 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09952 -0.10917 0.19869 -0.21937 + 3 Si 1 0.10418 0.24191 0.06944 -0.20208 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.11979 0.28261 -0.19872 -0.02092 + 4 Si 1 0.09458 0.21639 -0.06944 0.20719 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.14458 -0.17450 0.11710 0.31688 + 5 C 1 0.14779 -0.09538 -0.26339 0.26328 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.03871 -0.11663 -0.11711 -0.10674 + 6 C 1 0.16494 0.10157 0.26339 0.29198 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.24183 0.11662 0.35753 -0.31687 + 7 C 1 0.13368 -0.10157 0.23247 -0.26328 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.16967 0.17449 -0.35754 0.10674 + 8 C 1 0.14839 0.09538 -0.23247 -0.29197 === DISTRIBUTION === - 1(Si ) 0.1508 2(Si ) 0.0351 3(Si ) 0.0995 4(Si ) 0.1198 - 5(C ) 0.1446 6(C ) 0.0387 7(C ) 0.2418 8(C ) 0.1697 + 1(Si ) 0.0963 2(Si ) 0.1101 3(Si ) 0.1042 4(Si ) 0.0946 + 5(C ) 0.1478 6(C ) 0.1649 7(C ) 0.1337 8(C ) 0.1484 == ANGULAR MOMENTUM POPULATIONS === @@ -7234,43 +7282,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00001 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.18400 0.16503 0.05805 0.39166 + 1 Si 1 0.15145 -0.06340 0.36797 -0.10965 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00530 -0.04228 -0.05807 -0.01196 + 2 Si 1 0.16757 -0.00716 -0.36797 0.17920 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17186 0.04230 -0.12908 -0.39168 + 3 Si 1 0.03107 0.00715 0.13782 0.10965 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.04404 -0.16503 0.12909 0.01197 + 4 Si 1 0.05513 0.06340 -0.13782 -0.17920 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.20717 -0.18699 -0.37010 -0.18771 + 5 C 1 0.17452 -0.34853 0.20905 -0.09668 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21305 -0.27304 0.37010 0.03902 + 6 C 1 0.14672 0.26427 -0.20904 0.18216 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12394 0.27304 0.11892 0.18773 + 7 C 1 0.09904 -0.26427 -0.14091 0.09668 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.05063 0.18699 -0.11892 -0.03901 + 8 C 1 0.17451 0.34853 0.14090 -0.18216 === DISTRIBUTION === - 1(Si ) 0.1840 2(Si ) 0.0053 3(Si ) 0.1719 4(Si ) 0.0440 - 5(C ) 0.2072 6(C ) 0.2131 7(C ) 0.1239 8(C ) 0.0506 + 1(Si ) 0.1514 2(Si ) 0.1676 3(Si ) 0.0311 4(Si ) 0.0551 + 5(C ) 0.1745 6(C ) 0.1467 7(C ) 0.0990 8(C ) 0.1745 == ANGULAR MOMENTUM POPULATIONS === @@ -7286,43 +7334,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01160 0.01514 -0.10661 -0.00105 + 1 Si 1 0.04557 -0.03405 0.15963 0.13759 s - 2 Si 0 0.00000 0.00003 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20086 -0.09544 0.10661 -0.42472 + 2 Si 1 0.03069 0.05541 -0.15963 0.04623 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01062 0.09543 0.03887 0.00105 + 3 Si 1 0.17382 -0.05541 -0.38964 -0.13759 s - 4 Si 0 0.00000 0.00003 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.18213 -0.01514 -0.03886 0.42473 + 4 Si 1 0.15512 0.03405 0.38964 -0.04623 s - 5 C 0 0.00000 -0.00003 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.21282 0.29897 -0.32364 0.13674 + 5 C 1 0.12028 0.02798 -0.00115 -0.34568 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.15334 0.21689 0.32364 -0.03946 + 6 C 1 0.16512 -0.25069 0.00115 0.31980 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10172 -0.21688 0.18966 -0.13679 + 7 C 1 0.19434 0.25069 0.10954 0.34568 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12691 -0.29896 -0.18967 0.03950 + 8 C 1 0.11506 -0.02798 -0.10954 -0.31980 === DISTRIBUTION === - 1(Si ) 0.0116 2(Si ) 0.2009 3(Si ) 0.0106 4(Si ) 0.1821 - 5(C ) 0.2128 6(C ) 0.1533 7(C ) 0.1017 8(C ) 0.1269 + 1(Si ) 0.0456 2(Si ) 0.0307 3(Si ) 0.1738 4(Si ) 0.1551 + 5(C ) 0.1203 6(C ) 0.1651 7(C ) 0.1943 8(C ) 0.1151 == ANGULAR MOMENTUM POPULATIONS === @@ -7340,41 +7388,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.06058 -0.12345 0.21288 -0.00445 + 1 Si 1 0.12190 0.23667 0.14268 0.21337 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.16063 0.30842 -0.21287 -0.14208 + 2 Si 1 0.08627 0.19718 -0.14268 -0.16439 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.12186 -0.30841 -0.16347 0.00444 + 3 Si 1 0.09920 -0.19718 0.12165 -0.21337 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.06215 0.12348 0.16344 0.14208 + 4 Si 1 0.09784 -0.23667 -0.12165 0.16440 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15085 0.05881 0.17825 -0.34002 + 5 C 1 0.17584 -0.18979 -0.25276 -0.27556 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.05930 0.11869 -0.17824 0.11594 + 6 C 1 0.14345 0.13046 0.25276 -0.25008 s - 7 C 0 0.00000 -0.00003 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.24873 -0.11871 0.34501 0.34001 + 7 C 1 0.13495 -0.13046 0.20492 0.27556 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13592 -0.05884 -0.34500 -0.11592 + 8 C 1 0.14055 0.18979 -0.20492 0.25008 === DISTRIBUTION === - 1(Si ) 0.0606 2(Si ) 0.1606 3(Si ) 0.1219 4(Si ) 0.0621 - 5(C ) 0.1508 6(C ) 0.0593 7(C ) 0.2487 8(C ) 0.1359 + 1(Si ) 0.1219 2(Si ) 0.0863 3(Si ) 0.0992 4(Si ) 0.0978 + 5(C ) 0.1758 6(C ) 0.1434 7(C ) 0.1349 8(C ) 0.1406 == ANGULAR MOMENTUM POPULATIONS === @@ -7386,47 +7434,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13394E+01 E= 0.23892E+00 ( 6.501eV) +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13394E+01 E= 0.23893E+00 ( 6.502eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.06857 -0.23299 -0.11925 -0.00807 + 1 Si 1 0.08266 0.20618 -0.04214 0.19590 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.04359 -0.16871 0.11927 0.02996 + 2 Si 1 0.12087 -0.24059 0.04214 0.24742 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.13319 0.16874 -0.32351 0.00808 + 3 Si 1 0.09710 0.24059 0.02903 -0.19590 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.15985 0.23300 0.32352 -0.02996 + 4 Si 1 0.10457 -0.20618 -0.02903 -0.24742 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.08315 0.25496 0.06196 0.11962 + 5 C 1 0.12934 -0.26061 -0.23944 0.06396 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.21783 -0.28149 -0.06199 0.36709 + 6 C 1 0.13427 -0.27649 0.23944 -0.02227 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.09379 0.28148 0.01588 -0.11962 + 7 C 1 0.17165 0.27649 -0.30185 -0.06396 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.20002 -0.25498 -0.01590 -0.36709 + 8 C 1 0.15953 0.26061 0.30185 0.02227 === DISTRIBUTION === - 1(Si ) 0.0686 2(Si ) 0.0436 3(Si ) 0.1332 4(Si ) 0.1599 - 5(C ) 0.0832 6(C ) 0.2178 7(C ) 0.0938 8(C ) 0.2000 + 1(Si ) 0.0827 2(Si ) 0.1209 3(Si ) 0.0971 4(Si ) 0.1046 + 5(C ) 0.1293 6(C ) 0.1343 7(C ) 0.1717 8(C ) 0.1595 == ANGULAR MOMENTUM POPULATIONS === @@ -7438,98 +7486,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64042E-01 ( 1.743eV) +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64041E-01 ( 1.743eV) NO ATOM L POPULATION s - 1 Si 0 0.19284 -0.43913 + 1 Si 0 0.11311 -0.33633 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00001 + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 2 Si 0 0.02019 0.14208 + 2 Si 0 0.03989 0.19972 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00004 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.03944 0.19861 + 3 Si 0 0.02406 -0.15510 px pz py - 3 Si 1 0.00000 -0.00000 0.00001 -0.00001 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00969 0.09845 + 4 Si 0 0.08510 0.29171 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00003 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18447 -0.28578 -0.24917 -0.20176 - s - 6 C 0 0.00000 0.00002 - px pz py - 6 C 1 0.18446 0.28577 -0.24918 0.20175 - s - 7 C 0 0.00000 0.00002 - px pz py - 7 C 1 0.18446 0.28578 0.24917 -0.20176 - s - 8 C 0 0.00000 0.00002 - px pz py - 8 C 1 0.18446 -0.28576 0.24918 0.20175 - - -=== DISTRIBUTION === - - 1(Si ) 0.1928 2(Si ) 0.0202 3(Si ) 0.0394 4(Si ) 0.0097 - 5(C ) 0.1845 6(C ) 0.1845 7(C ) 0.1845 8(C ) 0.1845 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2622 0.7378 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64040E-01 ( 1.743eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00185 0.04297 - px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00003 - s - 2 Si 0 0.11160 -0.33406 - px pz py - 2 Si 1 0.00000 0.00000 -0.00000 -0.00005 - s - 3 Si 0 0.14148 0.37614 - px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00001 - s - 4 Si 0 0.00723 -0.08504 - px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00008 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.18447 -0.03528 -0.24419 0.35156 + 5 C 1 0.18446 -0.03742 -0.11459 -0.41223 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18445 0.03531 -0.24417 -0.35155 + 6 C 1 0.18446 0.03742 -0.11459 0.41223 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18447 0.03528 0.24419 0.35156 + 7 C 1 0.18446 0.03742 0.11459 -0.41222 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18446 -0.03531 0.24417 -0.35155 + 8 C 1 0.18446 -0.03742 0.11459 0.41223 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1116 3(Si ) 0.1415 4(Si ) 0.0072 + 1(Si ) 0.1131 2(Si ) 0.0399 3(Si ) 0.0241 4(Si ) 0.0851 5(C ) 0.1845 6(C ) 0.1845 7(C ) 0.1845 8(C ) 0.1845 @@ -7542,46 +7538,98 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18363E+01 E= 0.64039E-01 ( 1.743eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64041E-01 ( 1.743eV) NO ATOM L POPULATION s - 1 Si 0 0.00194 -0.04401 + 1 Si 0 0.05664 -0.23799 px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00004 + 1 Si 1 0.00000 -0.00000 0.00001 -0.00000 s - 2 Si 0 0.06483 -0.25462 + 2 Si 0 0.05252 -0.22917 px pz py - 2 Si 1 0.00000 -0.00000 -0.00001 0.00005 + 2 Si 1 0.00000 0.00000 -0.00001 -0.00000 s - 3 Si 0 0.01569 -0.12527 + 3 Si 0 0.14569 0.38170 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00005 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.17969 0.42390 + 4 Si 0 0.00730 0.08546 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18445 0.31866 -0.25050 -0.14198 + 5 C 1 0.18446 -0.12795 -0.39187 0.12055 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18447 -0.31867 -0.25050 0.14201 + 6 C 1 0.18446 0.12795 -0.39187 -0.12055 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18445 -0.31866 0.25050 -0.14198 + 7 C 1 0.18446 0.12795 0.39187 0.12055 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18447 0.31867 0.25051 0.14201 + 8 C 1 0.18446 -0.12795 0.39187 -0.12055 === DISTRIBUTION === - 1(Si ) 0.0019 2(Si ) 0.0648 3(Si ) 0.0157 4(Si ) 0.1797 + 1(Si ) 0.0566 2(Si ) 0.0525 3(Si ) 0.1457 4(Si ) 0.0073 + 5(C ) 0.1845 6(C ) 0.1845 7(C ) 0.1845 8(C ) 0.1845 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2622 0.7378 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64041E-01 ( 1.743eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.02686 0.16390 + px pz py + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 + s + 2 Si 0 0.10421 -0.32282 + px pz py + 2 Si 1 0.00000 -0.00000 -0.00000 0.00000 + s + 3 Si 0 0.02687 -0.16391 + px pz py + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.10422 0.32283 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18446 0.40828 -0.13331 -0.00001 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18446 -0.40828 -0.13331 0.00001 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18446 -0.40828 0.13331 -0.00001 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18446 0.40828 0.13331 0.00001 + + +=== DISTRIBUTION === + + 1(Si ) 0.0269 2(Si ) 0.1042 3(Si ) 0.0269 4(Si ) 0.1042 5(C ) 0.1845 6(C ) 0.1845 7(C ) 0.1845 8(C ) 0.1845 @@ -7598,43 +7646,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17256 -0.29038 0.28916 -0.06798 + 1 Si 1 0.17256 -0.26880 0.22289 -0.22500 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17257 0.29039 0.28917 0.06798 + 2 Si 1 0.17256 0.26880 0.22289 0.22500 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17256 0.29039 -0.28916 -0.06798 + 3 Si 1 0.17256 0.26880 -0.22289 -0.22500 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17255 -0.29038 -0.28915 0.06798 + 4 Si 1 0.17256 -0.26880 -0.22289 0.22500 s - 5 C 0 0.00215 0.04636 + 5 C 0 0.03294 0.18148 px pz py - 5 C 1 0.00000 0.00001 0.00001 0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.18817 -0.43378 + 6 C 0 0.23051 -0.48012 px pz py - 6 C 1 0.00000 -0.00002 -0.00005 0.00001 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.00200 0.04472 + 7 C 0 0.01439 0.11998 px pz py - 7 C 1 0.00000 0.00002 0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.11745 0.34270 + 8 C 0 0.03192 0.17866 px pz py - 8 C 1 0.00000 -0.00002 -0.00005 -0.00001 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1726 2(Si ) 0.1726 3(Si ) 0.1726 4(Si ) 0.1726 - 5(C ) 0.0021 6(C ) 0.1882 7(C ) 0.0020 8(C ) 0.1174 + 5(C ) 0.0329 6(C ) 0.2305 7(C ) 0.0144 8(C ) 0.0319 == ANGULAR MOMENTUM POPULATIONS === @@ -7652,41 +7700,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17256 -0.16112 -0.07346 0.37577 + 1 Si 1 0.17256 0.01798 -0.28390 -0.30272 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17256 0.16112 -0.07346 -0.37577 + 2 Si 1 0.17256 -0.01798 -0.28390 0.30272 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17256 0.16112 0.07347 0.37577 + 3 Si 1 0.17256 -0.01798 0.28390 -0.30272 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17256 -0.16112 0.07347 -0.37577 + 4 Si 1 0.17256 0.01798 0.28390 0.30272 s - 5 C 0 0.00895 -0.09458 + 5 C 0 0.14511 0.38093 px pz py - 5 C 1 0.00000 0.00002 -0.00002 -0.00001 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 6 C 0 0.03725 0.19301 + 6 C 0 0.00000 -0.00057 px pz py - 6 C 1 0.00000 -0.00002 -0.00000 -0.00001 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.16718 -0.40888 + 7 C 0 0.00061 0.02466 px pz py - 7 C 1 0.00000 0.00001 0.00001 -0.00003 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.09638 0.31045 + 8 C 0 0.16404 -0.40502 px pz py - 8 C 1 0.00000 0.00001 0.00001 -0.00003 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1726 2(Si ) 0.1726 3(Si ) 0.1726 4(Si ) 0.1726 - 5(C ) 0.0089 6(C ) 0.0373 7(C ) 0.1672 8(C ) 0.0964 + 5(C ) 0.1451 6(C ) 0.0000 7(C ) 0.0006 8(C ) 0.1640 == ANGULAR MOMENTUM POPULATIONS === @@ -7702,43 +7750,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17256 0.24955 0.28904 0.16351 + 1 Si 1 0.17256 0.31620 0.20563 -0.17406 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17256 -0.24955 0.28904 -0.16351 + 2 Si 1 0.17256 -0.31620 0.20563 0.17405 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17256 -0.24955 -0.28905 0.16351 + 3 Si 1 0.17256 -0.31620 -0.20563 -0.17406 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17257 0.24956 -0.28905 -0.16351 + 4 Si 1 0.17256 0.31620 -0.20563 0.17405 s - 5 C 0 0.22122 -0.47035 + 5 C 0 0.05428 -0.23297 px pz py - 5 C 1 0.00000 -0.00002 0.00001 -0.00002 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.00690 0.08308 + 6 C 0 0.00181 -0.04252 px pz py - 6 C 1 0.00000 0.00001 -0.00003 -0.00000 + 6 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 7 C 0 0.06314 0.25127 + 7 C 0 0.21732 0.46617 px pz py - 7 C 1 0.00000 -0.00003 0.00002 -0.00000 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s - 8 C 0 0.01849 0.13600 + 8 C 0 0.03636 -0.19067 px pz py - 8 C 1 0.00000 0.00001 -0.00002 -0.00001 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1726 2(Si ) 0.1726 3(Si ) 0.1726 4(Si ) 0.1726 - 5(C ) 0.2212 6(C ) 0.0069 7(C ) 0.0631 8(C ) 0.0185 + 5(C ) 0.0543 6(C ) 0.0018 7(C ) 0.2173 8(C ) 0.0364 == ANGULAR MOMENTUM POPULATIONS === @@ -7764,7 +7812,7 @@ NO ATOM L POPULATION s 3 Si 0 0.15180 -0.38962 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 -0.00000 0.00000 s 4 Si 0 0.15180 -0.38962 px pz py @@ -7772,11 +7820,11 @@ NO ATOM L POPULATION s 5 C 0 0.09820 -0.31336 px pz py - 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s 6 C 0 0.09820 -0.31336 px pz py - 6 C 1 0.00000 -0.00000 -0.00000 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09820 -0.31336 px pz py @@ -7784,7 +7832,7 @@ NO ATOM L POPULATION s 8 C 0 0.09820 -0.31336 px pz py - 8 C 1 0.00000 0.00000 0.00000 0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -7797,22 +7845,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51429 0.34842 1.16587 - 1 Si DOWN 1.51429 0.34842 1.16587 - 2 Si UP 1.51427 0.34842 1.16585 - 2 Si DOWN 1.51427 0.34842 1.16585 + 1 Si UP 1.51428 0.34842 1.16586 + 1 Si DOWN 1.51428 0.34842 1.16586 + 2 Si UP 1.51428 0.34842 1.16586 + 2 Si DOWN 1.51428 0.34842 1.16586 3 Si UP 1.51428 0.34842 1.16586 3 Si DOWN 1.51428 0.34842 1.16586 - 4 Si UP 1.51426 0.34842 1.16585 - 4 Si DOWN 1.51426 0.34842 1.16585 + 4 Si UP 1.51428 0.34842 1.16586 + 4 Si DOWN 1.51428 0.34842 1.16586 5 C UP 2.48572 0.33052 2.15521 5 C DOWN 2.48572 0.33052 2.15521 6 C UP 2.48572 0.33052 2.15521 @@ -7830,7 +7878,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.97% 83.03% 0.00% 0.00% UP 16.97% 83.03% 0.00% 0.00% TOTAL 16.97% 83.03% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -7839,72 +7887,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.745 4.000 1.255 - 2 Si -2.744 4.000 1.256 - 3 Si -2.745 4.000 1.255 - 4 Si -2.744 4.000 1.256 - 5 C -5.255 4.000 -1.255 - 6 C -5.256 4.000 -1.256 - 7 C -5.256 4.000 -1.256 - 8 C -5.256 4.000 -1.256 + 1 Si -2.596 4.000 1.404 + 2 Si -2.596 4.000 1.404 + 3 Si -2.596 4.000 1.404 + 4 Si -2.596 4.000 1.404 + 5 C -5.404 4.000 -1.404 + 6 C -5.404 4.000 -1.404 + 7 C -5.404 4.000 -1.404 + 8 C -5.404 4.000 -1.404 Total Q -32.000 32.000 -0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.366 6.386 -6.765 - 2 Si 4.000 -2.353 6.363 -6.754 - 3 Si 4.000 -2.364 6.383 -6.763 - 4 Si 4.000 -2.360 6.376 -6.760 - 5 C 4.000 -0.001 0.814 -6.068 - 6 C 4.000 -0.013 0.834 -6.077 - 7 C 4.000 -0.007 0.826 -6.074 - 8 C 4.000 -0.007 0.826 -6.074 + 1 Si 4.000 2.155 -1.363 -3.388 + 2 Si 4.000 2.155 -1.363 -3.388 + 3 Si 4.000 2.155 -1.363 -3.388 + 4 Si 4.000 2.155 -1.363 -3.388 + 5 C 4.000 1.984 -2.322 -5.066 + 6 C 4.000 1.984 -2.322 -5.066 + 7 C 4.000 1.984 -2.322 -5.066 + 8 C 4.000 1.984 -2.322 -5.066 === Electric Field at Atoms === 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00001 ) - (electronic) =( 0.00000 0.00001 0.00001 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00002 -0.00000 ) - (ion) =( 0.00000 0.00005 0.00001 ) - (electronic) =( -0.00000 -0.00008 -0.00001 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( 0.00000 -0.00001 -0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00002 0.00000 ) - (ion) =( 0.00000 -0.00005 -0.00000 ) - (electronic) =( -0.00000 0.00008 0.00000 ) - 5 C Atomic Electric Field =( 0.00003 0.00006 0.00003 ) - (ion) =( -0.00001 -0.00003 -0.00002 ) - (electronic) =( 0.00004 0.00009 0.00005 ) - 6 C Atomic Electric Field =( -0.00000 -0.00006 0.00006 ) - (ion) =( 0.00001 0.00003 -0.00002 ) - (electronic) =( -0.00002 -0.00009 0.00008 ) - 7 C Atomic Electric Field =( -0.00003 0.00006 -0.00003 ) - (ion) =( 0.00001 -0.00003 0.00002 ) - (electronic) =( -0.00004 0.00009 -0.00005 ) - 8 C Atomic Electric Field =( 0.00001 -0.00006 -0.00006 ) - (ion) =( -0.00001 0.00003 0.00002 ) - (electronic) =( 0.00002 -0.00009 -0.00008 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -7912,46 +7960,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.480423E+00 - main loop : 0.172670E+01 - epilogue : 0.318214E+00 - total : 0.252533E+01 - cputime/step: 0.187684E-01 ( 92 evalulations, 41 linesearches) + prologue : 0.132211E+00 + main loop : 0.614385E+01 + epilogue : 0.158061E+00 + total : 0.643412E+01 + cputime/step: 0.590755E-02 ( 1040 evalulations, 166 linesearches) Time spent doing total step percent - total time : 0.252789E+01 0.274770E-01 100.0 % - i/o time : 0.377761E+00 0.410610E-02 14.9 % - FFTs : 0.274305E-01 0.298157E-03 1.1 % - dot products : 0.112433E+00 0.122209E-02 4.4 % - geodesic : 0.213897E+00 0.232497E-02 8.5 % - ffm_dgemm : 0.243963E-01 0.265177E-03 1.0 % - fmf_dgemm : 0.167521E+00 0.182088E-02 6.6 % - m_diagonalize : 0.421639E-02 0.458304E-04 0.2 % - exchange correlation : 0.672829E-01 0.731336E-03 2.7 % - local pseudopotentials : 0.717878E-03 0.780303E-05 0.0 % - non-local pseudopotentials : 0.204929E+00 0.222749E-02 8.1 % - hartree potentials : 0.280991E-02 0.305425E-04 0.1 % - ion-ion interaction : 0.352724E+00 0.383396E-02 14.0 % - structure factors : 0.293017E-01 0.318497E-03 1.2 % - phase factors : 0.169267E-04 0.183986E-06 0.0 % - masking and packing : 0.473160E-01 0.514305E-03 1.9 % - queue fft : 0.288840E+00 0.313957E-02 11.4 % - queue fft (serial) : 0.200380E+00 0.217804E-02 7.9 % - queue fft (message passing): 0.791398E-01 0.860215E-03 3.1 % - - >>> JOB COMPLETED AT Fri May 17 10:59:22 2013 <<< + total time : 0.643612E+01 0.618858E-02 100.0 % + i/o time : 0.125693E+00 0.120859E-03 2.0 % + FFTs : 0.310012E+00 0.298088E-03 4.8 % + dot products : 0.463837E+00 0.445998E-03 7.2 % + geodesic : 0.659254E+00 0.633898E-03 10.2 % + ffm_dgemm : 0.321249E-01 0.308893E-04 0.5 % + fmf_dgemm : 0.161393E+00 0.155185E-03 2.5 % + mmm_dgemm : 0.567300E-02 0.545481E-05 0.1 % + m_diagonalize : 0.131134E-01 0.126091E-04 0.2 % + exchange correlation : 0.288049E+00 0.276970E-03 4.5 % + local pseudopotentials : 0.503137E-03 0.483786E-06 0.0 % + non-local pseudopotentials : 0.384148E+00 0.369373E-03 6.0 % + hartree potentials : 0.180800E-01 0.173846E-04 0.3 % + ion-ion interaction : 0.881071E-01 0.847183E-04 1.4 % + structure factors : 0.476347E-01 0.458026E-04 0.7 % + phase factors : 0.159860E-04 0.153712E-07 0.0 % + masking and packing : 0.107481E+01 0.103347E-02 16.7 % + queue fft : 0.388057E+01 0.373132E-02 60.3 % + queue fft (serial) : 0.837442E+00 0.805233E-03 13.0 % + queue fft (message passing): 0.299883E+01 0.288349E-02 46.6 % + non-local psp FFM : 0.237496E+00 0.228362E-03 3.7 % + non-local psp FMF : 0.882398E-01 0.848460E-04 1.4 % + non-local psp FFM A : 0.169401E-01 0.162886E-04 0.3 % + non-local psp FFM B : 0.180592E+00 0.173646E-03 2.8 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:37 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -38.35639546 -9.1D-04 0.00777 0.00235 0.00860 0.02851 14.8 +@ 2 -38.35639557 -9.1D-04 0.00777 0.00234 0.00860 0.02851 38.3 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -7962,13 +8015,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:22 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:37 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -7982,18 +8037,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -8009,7 +8057,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -8017,36 +8065,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 8.207 0.000 -0.000 > - a2=< 0.000 8.207 -0.000 > - a3=< -0.000 -0.000 8.207 > + a2=< 0.000 8.207 0.000 > + a3=< -0.000 0.000 8.207 > reciprocal: b1=< 0.766 -0.000 0.000 > - b2=< -0.000 0.766 0.000 > - b3=< 0.000 0.000 0.766 > + b2=< -0.000 0.766 -0.000 > + b3=< 0.000 -0.000 0.766 > lattice: a= 8.207 b= 8.207 c= 8.207 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 552.7 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.61 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.61 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.09108798) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -8057,124 +8105,128 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:22 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:37 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835650194E+02 -0.39635E-07 0.16240E-05 - 20 -0.3835650200E+02 -0.79240E-09 0.58424E-09 + 10 -0.3835650187E+02 -0.58840E-07 0.17060E-05 + 20 -0.3835650193E+02 -0.35527E-14 0.20625E-08 + 30 -0.3835650204E+02 -0.76397E-09 0.26732E-08 + - 10 steepest descent iterations performed + 40 -0.3835650206E+02 -0.10658E-13 0.30481E-09 + 50 -0.3835650206E+02 -0.49123E-10 0.17554E-09 + - 10 steepest descent iterations performed + 60 -0.3835650206E+02 -0.35527E-14 0.17129E-11 + 70 -0.3835650206E+02 -0.47109E-11 0.13004E-10 + - 10 steepest descent iterations performed + 80 -0.3835650206E+02 -0.45475E-12 0.90693E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:23 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:40 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835650200E+02 ( -0.47946E+01/ion) - total orbital energy: 0.4918898939E+01 ( 0.30743E+00/electron) - hartree energy : 0.5041307954E+01 ( 0.31508E+00/electron) - exc-corr energy : -0.1228853511E+02 ( -0.76803E+00/electron) - ion-ion energy : -0.4200848859E+02 ( -0.52511E+01/ion) + total energy : -0.3835650206E+02 ( -0.47946E+01/ion) + total orbital energy: 0.4918913884E+01 ( 0.30743E+00/electron) + hartree energy : 0.5041310789E+01 ( 0.31508E+00/electron) + exc-corr energy : -0.1228853928E+02 ( -0.76803E+00/electron) + ion-ion energy : -0.4200850208E+02 ( -0.52511E+01/ion) - kinetic (planewave) : 0.2419569901E+02 ( 0.15122E+01/electron) - V_local (planewave) : -0.1589458621E+02 ( -0.99341E+00/electron) - V_nl (planewave) : 0.2598100942E+01 ( 0.16238E+00/electron) - V_Coul (planewave) : 0.1008261591E+02 ( 0.63016E+00/electron) - V_xc. (planewave) : -0.1606293071E+02 ( -0.10039E+01/electron) - Virial Coefficient : -0.7967035821E+00 + kinetic (planewave) : 0.2419571132E+02 ( 0.15122E+01/electron) + V_local (planewave) : -0.1589458511E+02 ( -0.99341E+00/electron) + V_nl (planewave) : 0.2598102293E+01 ( 0.16238E+00/electron) + V_Coul (planewave) : 0.1008262158E+02 ( 0.63016E+00/electron) + V_xc. (planewave) : -0.1606293620E+02 ( -0.10039E+01/electron) + Virial Coefficient : -0.7967030678E+00 orbital energies: - 0.3637979E+00 ( 9.900eV) - 0.3637979E+00 ( 9.900eV) - 0.3637978E+00 ( 9.900eV) - 0.2396132E+00 ( 6.520eV) - 0.2396123E+00 ( 6.520eV) - 0.2396116E+00 ( 6.520eV) - 0.2396092E+00 ( 6.520eV) - 0.2396087E+00 ( 6.520eV) - 0.2396078E+00 ( 6.520eV) - 0.6464525E-01 ( 1.759eV) - 0.6464439E-01 ( 1.759eV) - 0.6464396E-01 ( 1.759eV) - -0.1697576E-01 ( -0.462eV) - -0.1697576E-01 ( -0.462eV) - -0.1697576E-01 ( -0.462eV) - -0.2126133E+00 ( -5.786eV) + 0.3637985E+00 ( 9.900eV) + 0.3637984E+00 ( 9.900eV) + 0.3637984E+00 ( 9.900eV) + 0.2396110E+00 ( 6.520eV) + 0.2396110E+00 ( 6.520eV) + 0.2396110E+00 ( 6.520eV) + 0.2396109E+00 ( 6.520eV) + 0.2396109E+00 ( 6.520eV) + 0.2396109E+00 ( 6.520eV) + 0.6464495E-01 ( 1.759eV) + 0.6464494E-01 ( 1.759eV) + 0.6464492E-01 ( 1.759eV) + -0.1697529E-01 ( -0.462eV) + -0.1697530E-01 ( -0.462eV) + -0.1697530E-01 ( -0.462eV) + -0.2126130E+00 ( -5.786eV) - Total PSPW energy : -0.3835650200E+02 + Total PSPW energy : -0.3835650206E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, -0.0000 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, -0.0001, -0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +spin up ( -0.0000, 0.0000, 0.0000 ) +spin down ( -0.0000, 0.0000, 0.0000 ) + total ( -0.0000, 0.0000, 0.0000 ) +ionic ( -0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, -0.0001, -0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( -0.0000, 0.0000, -0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si 2.171423 2.171415 2.171417 -Si 0.000003 0.000048 -2.171417 -Si -0.000003 -2.171415 0.000001 -Si -2.171423 -0.000048 -0.000001 -C -1.085676 -1.085688 -1.085741 -C 1.085741 1.085691 -1.085642 -C 1.085667 -1.085679 1.085735 -C -1.085731 1.085676 1.085648 + + 8 + +Si 2.171422 -2.171423 2.171420 +Si 0.000000 0.000001 -2.171420 +Si -0.000000 2.171423 0.000001 +Si -2.171423 -0.000001 -0.000001 +C -1.085712 -1.085714 -1.085712 +C 1.085713 1.085713 -1.085711 +C 1.085709 -1.085709 1.085712 +C -1.085711 1.085710 1.085711 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -8192,35 +8244,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01343 0.08499 0.06932 -0.03742 + 1 Si 1 0.01342 0.04429 0.06969 -0.08122 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01340 0.08482 0.06934 -0.03740 + 2 Si 1 0.01342 0.04430 0.06969 -0.08123 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01341 0.08481 0.06940 -0.03741 + 3 Si 1 0.01342 0.04430 0.06969 -0.08122 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01343 0.08495 0.06937 -0.03740 + 4 Si 1 0.01342 0.04429 0.06969 -0.08123 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23659 -0.35649 -0.29125 0.15709 + 5 C 1 0.23658 -0.18602 -0.29265 0.34109 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23657 -0.35647 -0.29124 0.15708 + 6 C 1 0.23658 -0.18602 -0.29265 0.34109 s - 7 C 0 0.00000 -0.00003 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23659 -0.35648 -0.29126 0.15710 + 7 C 1 0.23658 -0.18602 -0.29265 0.34109 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23659 -0.35649 -0.29125 0.15710 + 8 C 1 0.23658 -0.18602 -0.29265 0.34109 === DISTRIBUTION === @@ -8242,37 +8294,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01343 0.00671 -0.06125 -0.09816 + 1 Si 1 0.01342 -0.01330 0.09081 0.07066 s - 2 Si 0 0.00000 -0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01341 0.00685 -0.06124 -0.09804 + 2 Si 1 0.01342 -0.01331 0.09081 0.07066 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01342 0.00687 -0.06119 -0.09815 + 3 Si 1 0.01342 -0.01331 0.09081 0.07066 s - 4 Si 0 0.00000 0.00002 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01340 0.00672 -0.06119 -0.09803 + 4 Si 1 0.01342 -0.01330 0.09081 0.07066 s - 5 C 0 0.00000 -0.00005 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23660 -0.02852 0.25709 0.41193 + 5 C 1 0.23658 0.05589 -0.38135 -0.29671 s - 6 C 0 0.00000 0.00003 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23659 -0.02848 0.25709 0.41193 + 6 C 1 0.23658 0.05589 -0.38135 -0.29671 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23657 -0.02848 0.25706 0.41192 + 7 C 1 0.23658 0.05589 -0.38135 -0.29671 s - 8 C 0 0.00000 0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23658 -0.02854 0.25706 0.41193 + 8 C 1 0.23658 0.05589 -0.38135 -0.29671 === DISTRIBUTION === @@ -8296,35 +8348,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01343 0.07846 -0.06981 0.04896 + 1 Si 1 0.01342 -0.10619 0.01769 -0.04274 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01343 0.07855 -0.06977 0.04890 + 2 Si 1 0.01342 -0.10619 0.01769 -0.04274 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01342 0.07857 -0.06961 0.04896 + 3 Si 1 0.01342 -0.10619 0.01769 -0.04274 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01339 0.07846 -0.06963 0.04890 + 4 Si 1 0.01342 -0.10619 0.01769 -0.04273 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23657 -0.32967 0.29269 -0.20547 + 5 C 1 0.23658 0.44593 -0.07428 0.17947 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23659 -0.32970 0.29269 -0.20548 + 6 C 1 0.23658 0.44593 -0.07428 0.17947 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23659 -0.32969 0.29270 -0.20549 + 7 C 1 0.23658 0.44593 -0.07428 0.17947 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23658 -0.32968 0.29271 -0.20547 + 8 C 1 0.23658 0.44593 -0.07428 0.17947 === DISTRIBUTION === @@ -8346,43 +8398,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.13058 0.16484 -0.32016 -0.03009 + 1 Si 1 0.18498 0.29640 0.13089 -0.28284 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.15968 0.23790 0.32016 0.02406 + 2 Si 1 0.02630 -0.06010 -0.13089 -0.07456 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.07230 -0.23789 -0.12167 0.03009 + 3 Si 1 0.09201 0.06010 -0.09166 0.28284 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.04256 -0.16487 0.12165 -0.02406 + 4 Si 1 0.10182 -0.29640 0.09166 0.07456 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.09489 0.27135 0.07706 -0.12375 + 5 C 1 0.12252 0.19278 -0.08981 -0.27801 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20836 -0.26404 -0.07706 -0.36429 + 6 C 1 0.06589 0.24031 0.08981 -0.00833 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08517 0.26404 0.01144 0.12375 + 7 C 1 0.25214 -0.24031 -0.34220 0.27801 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.20647 -0.27134 -0.01144 0.36429 + 8 C 1 0.15433 -0.19278 0.34220 0.00833 === DISTRIBUTION === - 1(Si ) 0.1306 2(Si ) 0.1597 3(Si ) 0.0723 4(Si ) 0.0426 - 5(C ) 0.0949 6(C ) 0.2084 7(C ) 0.0852 8(C ) 0.2065 + 1(Si ) 0.1850 2(Si ) 0.0263 3(Si ) 0.0920 4(Si ) 0.1018 + 5(C ) 0.1225 6(C ) 0.0659 7(C ) 0.2521 8(C ) 0.1543 == ANGULAR MOMENTUM POPULATIONS === @@ -8398,43 +8450,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.14651 0.28547 0.15631 -0.20144 + 1 Si 1 0.02008 -0.03163 0.08724 0.10711 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.03833 -0.11563 -0.15634 -0.02269 + 2 Si 1 0.17770 -0.32539 -0.08724 -0.25341 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09611 0.11564 -0.20532 0.20145 + 3 Si 1 0.12973 0.32539 0.11127 -0.10711 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.12418 -0.28548 0.20534 0.02269 + 4 Si 1 0.07760 0.03164 -0.11127 0.25341 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.14924 0.16549 -0.13472 -0.32203 + 5 C 1 0.21145 -0.03163 -0.39642 0.23088 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.04292 0.10611 0.13472 0.11622 + 6 C 1 0.24150 0.20892 0.39642 0.20176 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23839 -0.10611 -0.35133 0.32202 + 7 C 1 0.09859 -0.20892 0.04046 -0.23088 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.16433 -0.16549 0.35134 -0.11622 + 8 C 1 0.04334 0.03163 -0.04046 -0.20176 === DISTRIBUTION === - 1(Si ) 0.1465 2(Si ) 0.0383 3(Si ) 0.0961 4(Si ) 0.1242 - 5(C ) 0.1492 6(C ) 0.0429 7(C ) 0.2384 8(C ) 0.1643 + 1(Si ) 0.0201 2(Si ) 0.1777 3(Si ) 0.1297 4(Si ) 0.0776 + 5(C ) 0.2115 6(C ) 0.2415 7(C ) 0.0986 8(C ) 0.0433 == ANGULAR MOMENTUM POPULATIONS === @@ -8450,43 +8502,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.18617 -0.14925 -0.05406 -0.40121 + 1 Si 1 0.13637 -0.14486 0.33968 -0.00038 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00471 0.04050 0.05408 0.01189 + 2 Si 1 0.17243 -0.09749 -0.33968 0.21803 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17722 -0.04051 0.12083 0.40123 + 3 Si 1 0.01865 0.09749 -0.09564 0.00038 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.03702 0.14925 -0.12084 -0.01190 + 4 Si 1 0.07767 0.14486 0.09564 -0.21803 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.20115 0.19543 0.36527 0.17186 + 5 C 1 0.11786 -0.27974 0.16104 -0.11692 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21139 0.27634 -0.36527 -0.04009 + 6 C 1 0.19478 0.01599 -0.16104 0.41060 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12422 -0.27634 -0.13534 -0.17187 + 7 C 1 0.02467 -0.01599 -0.10363 0.11692 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.05812 -0.19543 0.13533 0.04008 + 8 C 1 0.25758 0.27974 0.10363 -0.41060 === DISTRIBUTION === - 1(Si ) 0.1862 2(Si ) 0.0047 3(Si ) 0.1772 4(Si ) 0.0370 - 5(C ) 0.2012 6(C ) 0.2114 7(C ) 0.1242 8(C ) 0.0581 + 1(Si ) 0.1364 2(Si ) 0.1724 3(Si ) 0.0187 4(Si ) 0.0777 + 5(C ) 0.1179 6(C ) 0.1948 7(C ) 0.0247 8(C ) 0.2576 == ANGULAR MOMENTUM POPULATIONS === @@ -8502,43 +8554,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00977 0.00981 -0.09834 -0.00142 + 1 Si 1 0.01563 0.03673 0.03928 -0.11287 s - 2 Si 0 0.00000 0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20141 -0.07922 0.09834 -0.43066 + 2 Si 1 0.02164 -0.00093 -0.03928 0.14176 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.00732 0.07921 0.03236 0.00142 + 3 Si 1 0.17957 0.00093 0.40845 0.11287 s - 4 Si 0 0.00000 0.00002 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.18661 -0.00981 -0.03236 0.43066 + 4 Si 1 0.18827 -0.03673 -0.40845 -0.14176 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.20437 0.30177 -0.31402 0.12123 + 5 C 1 0.14147 -0.28878 0.13147 0.20198 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.14918 0.22182 0.31401 -0.03712 + 6 C 1 0.14189 0.25377 -0.13147 -0.24537 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10640 -0.22182 0.20614 -0.12126 + 7 C 1 0.13656 -0.25377 -0.17710 -0.20198 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13494 -0.30177 -0.20614 0.03714 + 8 C 1 0.17496 0.28878 0.17710 0.24537 === DISTRIBUTION === - 1(Si ) 0.0098 2(Si ) 0.2014 3(Si ) 0.0073 4(Si ) 0.1866 - 5(C ) 0.2044 6(C ) 0.1492 7(C ) 0.1064 8(C ) 0.1349 + 1(Si ) 0.0156 2(Si ) 0.0216 3(Si ) 0.1796 4(Si ) 0.1883 + 5(C ) 0.1415 6(C ) 0.1419 7(C ) 0.1366 8(C ) 0.1750 == ANGULAR MOMENTUM POPULATIONS === @@ -8556,41 +8608,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.06415 -0.12771 0.21867 -0.00470 + 1 Si 1 0.12299 0.14514 0.23239 0.21891 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.15832 0.30913 -0.21867 -0.12223 + 2 Si 1 0.12874 0.24243 -0.23239 -0.12635 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.12349 -0.30912 -0.16707 0.00469 + 3 Si 1 0.11152 -0.24242 0.06950 -0.21891 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.05916 0.12772 0.16706 0.12224 + 4 Si 1 0.04186 -0.14514 -0.06950 0.12635 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15759 0.04563 0.19347 -0.34363 + 5 C 1 0.19093 -0.23899 -0.15025 -0.33352 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.06445 0.10816 -0.19346 0.12380 + 6 C 1 0.05719 0.12683 0.15025 -0.13613 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.24261 -0.10818 0.33590 0.34362 + 7 C 1 0.19922 -0.12683 0.26814 0.33352 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13023 -0.04565 -0.33589 -0.12379 + 8 C 1 0.14755 0.23899 -0.26814 0.13613 === DISTRIBUTION === - 1(Si ) 0.0641 2(Si ) 0.1583 3(Si ) 0.1235 4(Si ) 0.0592 - 5(C ) 0.1576 6(C ) 0.0645 7(C ) 0.2426 8(C ) 0.1302 + 1(Si ) 0.1230 2(Si ) 0.1287 3(Si ) 0.1115 4(Si ) 0.0419 + 5(C ) 0.1909 6(C ) 0.0572 7(C ) 0.1992 8(C ) 0.1475 == ANGULAR MOMENTUM POPULATIONS === @@ -8608,41 +8660,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.07048 0.23495 0.12332 0.00852 + 1 Si 1 0.12761 -0.26515 0.08297 -0.22456 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.04524 0.17064 -0.12333 -0.03022 + 2 Si 1 0.08086 0.15747 -0.08297 -0.22177 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.13123 -0.17065 0.31943 -0.00852 + 3 Si 1 0.07619 -0.15747 0.03113 0.22456 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.15816 -0.23496 -0.31944 0.03023 + 4 Si 1 0.12045 0.26515 -0.03113 0.22177 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.08509 -0.25511 -0.06243 -0.12693 + 5 C 1 0.10810 0.20129 0.25775 0.03383 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21601 0.28142 0.06244 -0.36457 + 6 C 1 0.19108 0.33956 -0.25775 0.09665 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.09554 -0.28141 -0.01548 0.12693 + 7 C 1 0.18115 -0.33956 0.25437 -0.03383 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.19824 0.25512 0.01550 0.36457 + 8 C 1 0.11456 -0.20129 -0.25437 -0.09665 === DISTRIBUTION === - 1(Si ) 0.0705 2(Si ) 0.0452 3(Si ) 0.1312 4(Si ) 0.1582 - 5(C ) 0.0851 6(C ) 0.2160 7(C ) 0.0955 8(C ) 0.1982 + 1(Si ) 0.1276 2(Si ) 0.0809 3(Si ) 0.0762 4(Si ) 0.1205 + 5(C ) 0.1081 6(C ) 0.1911 7(C ) 0.1811 8(C ) 0.1146 == ANGULAR MOMENTUM POPULATIONS === @@ -8658,146 +8710,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19237 -0.43860 + 1 Si 0 0.11807 -0.34362 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 0.00000 + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.02023 0.14222 + 2 Si 0 0.03793 0.19475 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00002 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.03946 0.19865 + 3 Si 0 0.02044 -0.14297 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00955 0.09774 + 4 Si 0 0.08517 0.29183 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00002 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18460 -0.28634 -0.24896 -0.20156 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.18460 0.28633 -0.24897 0.20156 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18460 0.28634 0.24896 -0.20156 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.18459 -0.28633 0.24897 0.20156 - - -=== DISTRIBUTION === - - 1(Si ) 0.1924 2(Si ) 0.0202 3(Si ) 0.0395 4(Si ) 0.0096 - 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2616 0.7384 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18368E+01 E= 0.64644E-01 ( 1.759eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00184 -0.04290 - px pz py - 1 Si 1 0.00000 0.00000 -0.00001 0.00002 - s - 2 Si 0 0.11179 0.33435 - px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00003 - s - 3 Si 0 0.14093 -0.37540 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00001 - s - 4 Si 0 0.00705 0.08395 - px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00005 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18460 0.03447 0.24483 -0.35139 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18459 -0.03449 0.24482 0.35138 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18460 -0.03447 -0.24483 -0.35139 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18459 0.03449 -0.24482 0.35138 - - -=== DISTRIBUTION === - - 1(Si ) 0.0018 2(Si ) 0.1118 3(Si ) 0.1409 4(Si ) 0.0070 - 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2616 0.7384 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18368E+01 E= 0.64644E-01 ( 1.759eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00200 0.04468 - px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00003 - s - 2 Si 0 0.06419 0.25335 - px pz py - 2 Si 1 0.00000 0.00000 0.00000 -0.00003 - s - 3 Si 0 0.01582 0.12577 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00003 - s - 4 Si 0 0.17961 -0.42380 - px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18459 -0.31846 0.25035 0.14317 + 5 C 1 0.18460 -0.04350 -0.12505 -0.40874 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18460 0.31847 0.25035 -0.14319 + 6 C 1 0.18460 0.04350 -0.12505 0.40874 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18459 0.31847 -0.25035 0.14317 + 7 C 1 0.18460 0.04350 0.12505 -0.40874 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18460 -0.31847 -0.25035 -0.14319 + 8 C 1 0.18460 -0.04350 0.12505 0.40874 === DISTRIBUTION === - 1(Si ) 0.0020 2(Si ) 0.0642 3(Si ) 0.0158 4(Si ) 0.1796 + 1(Si ) 0.1181 2(Si ) 0.0379 3(Si ) 0.0204 4(Si ) 0.0852 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 @@ -8810,47 +8758,203 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16976E-01 ( -0.462eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18368E+01 E= 0.64645E-01 ( 1.759eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.02696 -0.16418 + px pz py + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 + s + 2 Si 0 0.10572 -0.32515 + px pz py + 2 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 3 Si 0 0.09768 0.31254 + px pz py + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 + s + 4 Si 0 0.03125 0.17679 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18460 0.01059 -0.41104 0.12462 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18460 -0.01059 -0.41104 -0.12462 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18460 -0.01059 0.41104 0.12462 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18460 0.01059 0.41104 -0.12462 + + +=== DISTRIBUTION === + + 1(Si ) 0.0270 2(Si ) 0.1057 3(Si ) 0.0977 4(Si ) 0.0313 + 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2616 0.7384 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18368E+01 E= 0.64645E-01 ( 1.759eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05118 0.22623 + px pz py + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 2 Si 0 0.05256 -0.22926 + px pz py + 2 Si 1 0.00000 -0.00000 -0.00000 0.00000 + s + 3 Si 0 0.07809 -0.27944 + px pz py + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.07979 0.28246 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18460 0.42731 -0.00254 -0.04469 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18460 -0.42731 -0.00254 0.04470 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18460 -0.42731 0.00254 -0.04470 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18460 0.42731 0.00254 0.04470 + + +=== DISTRIBUTION === + + 1(Si ) 0.0512 2(Si ) 0.0526 3(Si ) 0.0781 4(Si ) 0.0798 + 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2616 0.7384 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16975E-01 ( -0.462eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17265 0.28451 -0.27963 0.11625 + 1 Si 1 0.17265 0.15276 0.19650 0.33272 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17265 -0.28451 -0.27963 -0.11625 + 2 Si 1 0.17265 -0.15276 0.19650 -0.33272 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17265 -0.28451 0.27963 0.11625 + 3 Si 1 0.17265 -0.15276 -0.19650 0.33272 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17265 0.15276 -0.19650 -0.33272 + s + 5 C 0 0.20837 -0.45647 + px pz py + 5 C 1 0.00000 0.00000 0.00000 0.00000 + s + 6 C 0 0.03742 0.19343 + px pz py + 6 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 7 C 0 0.00012 0.01107 + px pz py + 7 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 8 C 0 0.06349 0.25197 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1727 2(Si ) 0.1727 3(Si ) 0.1727 4(Si ) 0.1727 + 5(C ) 0.2084 6(C ) 0.0374 7(C ) 0.0001 8(C ) 0.0635 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3094 0.6906 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16975E-01 ( -0.462eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17265 0.04119 -0.36402 0.19607 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17265 -0.04119 -0.36402 -0.19607 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17265 -0.04119 0.36402 0.19607 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17265 0.28450 0.27963 -0.11625 + 4 Si 1 0.17265 0.04119 0.36402 -0.19607 s - 5 C 0 0.00657 -0.08107 + 5 C 0 0.00720 0.08485 px pz py - 5 C 1 0.00000 -0.00000 -0.00001 -0.00000 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.20739 0.45540 + 6 C 0 0.16197 0.40246 px pz py - 6 C 1 0.00000 0.00001 0.00003 -0.00001 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s - 7 C 0 0.00556 -0.07454 + 7 C 0 0.12063 -0.34731 px pz py - 7 C 1 0.00000 -0.00001 0.00000 -0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s - 8 C 0 0.08987 -0.29979 + 8 C 0 0.01960 -0.13999 px pz py - 8 C 1 0.00000 0.00001 0.00003 0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === - 1(Si ) 0.1727 2(Si ) 0.1727 3(Si ) 0.1727 4(Si ) 0.1726 - 5(C ) 0.0066 6(C ) 0.2074 7(C ) 0.0056 8(C ) 0.0899 + 1(Si ) 0.1727 2(Si ) 0.1727 3(Si ) 0.1727 4(Si ) 0.1727 + 5(C ) 0.0072 6(C ) 0.1620 7(C ) 0.1206 8(C ) 0.0196 == ANGULAR MOMENTUM POPULATIONS === @@ -8862,99 +8966,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16976E-01 ( -0.462eV) +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16975E-01 ( -0.462eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17265 0.21779 0.07811 -0.34514 + 1 Si 1 0.17265 -0.38421 0.03910 0.15331 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17265 -0.21779 0.07811 0.34514 + 2 Si 1 0.17265 0.38421 0.03910 -0.15331 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17265 -0.21779 -0.07811 -0.34514 + 3 Si 1 0.17265 0.38421 -0.03910 0.15331 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17265 0.21779 -0.07811 0.34513 + 4 Si 1 0.17265 -0.38421 -0.03910 -0.15331 s - 5 C 0 0.00109 0.03296 + 5 C 0 0.01648 0.12838 px pz py - 5 C 1 0.00000 -0.00001 0.00001 0.00001 + 5 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 6 C 0 0.01891 -0.13752 + 6 C 0 0.03266 -0.18072 px pz py - 6 C 1 0.00000 0.00001 0.00000 0.00001 + 6 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 7 C 0 0.18410 0.42906 + 7 C 0 0.11130 -0.33361 px pz py - 7 C 1 0.00000 -0.00001 -0.00001 0.00002 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.10530 -0.32450 + 8 C 0 0.14896 0.38595 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 0.00002 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === - 1(Si ) 0.1727 2(Si ) 0.1726 3(Si ) 0.1727 4(Si ) 0.1727 - 5(C ) 0.0011 6(C ) 0.0189 7(C ) 0.1841 8(C ) 0.1053 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3094 0.6906 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16976E-01 ( -0.462eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17265 -0.21042 -0.29725 -0.20005 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.17265 0.21041 -0.29725 0.20005 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17265 0.21042 0.29725 -0.20005 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17265 -0.21042 0.29725 0.20005 - s - 5 C 0 0.22439 0.47370 - px pz py - 5 C 1 0.00000 0.00001 -0.00000 0.00001 - s - 6 C 0 0.00574 -0.07578 - px pz py - 6 C 1 0.00000 -0.00000 0.00002 0.00000 - s - 7 C 0 0.04239 -0.20590 - px pz py - 7 C 1 0.00000 0.00001 -0.00001 0.00000 - s - 8 C 0 0.03687 -0.19202 - px pz py - 8 C 1 0.00000 -0.00001 0.00001 0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1727 2(Si ) 0.1726 3(Si ) 0.1727 4(Si ) 0.1727 - 5(C ) 0.2244 6(C ) 0.0057 7(C ) 0.0424 8(C ) 0.0369 + 1(Si ) 0.1727 2(Si ) 0.1727 3(Si ) 0.1727 4(Si ) 0.1727 + 5(C ) 0.0165 6(C ) 0.0327 7(C ) 0.1113 8(C ) 0.1490 == ANGULAR MOMENTUM POPULATIONS === @@ -8970,35 +9022,35 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.15182 -0.38964 + 1 Si 0 0.15182 -0.38963 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 2 Si 0 0.15181 -0.38963 + 2 Si 0 0.15182 -0.38963 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 2 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 3 Si 0 0.15181 -0.38963 + 3 Si 0 0.15182 -0.38963 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 4 Si 0 0.15181 -0.38963 + 4 Si 0 0.15182 -0.38963 px pz py 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 5 C 0 0.09819 -0.31335 + 5 C 0 0.09818 -0.31334 px pz py - 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s - 6 C 0 0.09819 -0.31335 + 6 C 0 0.09818 -0.31334 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.09819 -0.31335 + 7 C 0 0.09818 -0.31334 px pz py - 7 C 1 0.00000 0.00000 0.00000 -0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.09819 -0.31335 + 8 C 0 0.09818 -0.31334 px pz py 8 C 1 0.00000 -0.00000 0.00000 0.00000 @@ -9013,22 +9065,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51391 0.34802 1.16589 - 1 Si DOWN 1.51391 0.34802 1.16589 - 2 Si UP 1.51389 0.34802 1.16587 - 2 Si DOWN 1.51389 0.34802 1.16587 - 3 Si UP 1.51390 0.34802 1.16588 - 3 Si DOWN 1.51390 0.34802 1.16588 - 4 Si UP 1.51389 0.34802 1.16587 - 4 Si DOWN 1.51389 0.34802 1.16587 + 1 Si UP 1.51390 0.34802 1.16587 + 1 Si DOWN 1.51390 0.34802 1.16587 + 2 Si UP 1.51390 0.34802 1.16587 + 2 Si DOWN 1.51390 0.34802 1.16587 + 3 Si UP 1.51390 0.34802 1.16587 + 3 Si DOWN 1.51390 0.34802 1.16587 + 4 Si UP 1.51390 0.34802 1.16587 + 4 Si DOWN 1.51390 0.34802 1.16587 5 C UP 2.48610 0.33023 2.15587 5 C DOWN 2.48610 0.33023 2.15587 6 C UP 2.48610 0.33023 2.15587 @@ -9046,7 +9098,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.96% 83.04% 0.00% 0.00% UP 16.96% 83.04% 0.00% 0.00% TOTAL 16.96% 83.04% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -9055,72 +9107,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.727 4.000 1.273 - 2 Si -2.727 4.000 1.273 - 3 Si -2.724 4.000 1.276 - 4 Si -2.729 4.000 1.271 - 5 C -5.274 4.000 -1.274 - 6 C -5.272 4.000 -1.272 - 7 C -5.273 4.000 -1.273 - 8 C -5.273 4.000 -1.273 + 1 Si -2.595 4.000 1.405 + 2 Si -2.595 4.000 1.405 + 3 Si -2.595 4.000 1.405 + 4 Si -2.595 4.000 1.405 + 5 C -5.405 4.000 -1.405 + 6 C -5.405 4.000 -1.405 + 7 C -5.405 4.000 -1.405 + 8 C -5.405 4.000 -1.405 Total Q -32.000 32.000 0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.207 6.096 -6.616 - 2 Si 4.000 -2.200 6.085 -6.611 - 3 Si 4.000 -2.162 6.016 -6.578 - 4 Si 4.000 -2.244 6.163 -6.649 - 5 C 4.000 -0.170 1.116 -6.220 - 6 C 4.000 -0.148 1.077 -6.201 - 7 C 4.000 -0.161 1.099 -6.212 - 8 C 4.000 -0.160 1.098 -6.211 + 1 Si 4.000 2.154 -1.364 -3.385 + 2 Si 4.000 2.154 -1.364 -3.385 + 3 Si 4.000 2.154 -1.364 -3.385 + 4 Si 4.000 2.154 -1.364 -3.385 + 5 C 4.000 1.984 -2.324 -5.065 + 6 C 4.000 1.984 -2.324 -5.065 + 7 C 4.000 1.984 -2.324 -5.065 + 8 C 4.000 1.984 -2.324 -5.065 === Electric Field at Atoms === 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00000 ) - (electronic) =( 0.00000 0.00001 0.00001 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) - (ion) =( 0.00000 0.00003 0.00000 ) - (electronic) =( -0.00000 -0.00004 -0.00001 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( 0.00000 -0.00001 -0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00001 0.00000 ) - (ion) =( 0.00000 -0.00003 -0.00000 ) - (electronic) =( -0.00000 0.00004 0.00000 ) - 5 C Atomic Electric Field =( 0.00001 0.00004 0.00004 ) - (ion) =( -0.00001 -0.00002 -0.00001 ) - (electronic) =( 0.00001 0.00006 0.00005 ) - 6 C Atomic Electric Field =( -0.00002 -0.00005 0.00003 ) - (ion) =( 0.00001 0.00002 -0.00001 ) - (electronic) =( -0.00002 -0.00007 0.00004 ) - 7 C Atomic Electric Field =( -0.00001 0.00004 -0.00004 ) - (ion) =( 0.00001 -0.00002 0.00001 ) - (electronic) =( -0.00001 0.00006 -0.00005 ) - 8 C Atomic Electric Field =( 0.00002 -0.00004 -0.00003 ) - (ion) =( -0.00001 0.00002 0.00001 ) - (electronic) =( 0.00002 -0.00006 -0.00004 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 5 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 6 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 7 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -9128,90 +9180,95 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.489978E+00 - main loop : 0.533311E+00 - epilogue : 0.304897E+00 - total : 0.132819E+01 - cputime/step: 0.121207E-01 ( 44 evalulations, 20 linesearches) + prologue : 0.131508E+00 + main loop : 0.303908E+01 + epilogue : 0.167994E+00 + total : 0.333858E+01 + cputime/step: 0.574495E-02 ( 529 evalulations, 75 linesearches) Time spent doing total step percent - total time : 0.133073E+01 0.302438E-01 100.0 % - i/o time : 0.376627E+00 0.855970E-02 28.3 % - FFTs : 0.143478E-01 0.326085E-03 1.1 % - dot products : 0.542774E-01 0.123358E-02 4.1 % - geodesic : 0.106079E+00 0.241088E-02 8.0 % - ffm_dgemm : 0.122519E-01 0.278452E-03 0.9 % - fmf_dgemm : 0.868932E-01 0.197484E-02 6.5 % - m_diagonalize : 0.210116E-02 0.477537E-04 0.2 % - exchange correlation : 0.333672E-01 0.758344E-03 2.5 % - local pseudopotentials : 0.939369E-04 0.213493E-05 0.0 % - non-local pseudopotentials : 0.976486E-01 0.221929E-02 7.3 % - hartree potentials : 0.132748E-02 0.301699E-04 0.1 % - ion-ion interaction : 0.997152E-01 0.226626E-02 7.5 % - structure factors : 0.251955E-01 0.572625E-03 1.9 % - phase factors : 0.166893E-04 0.379302E-06 0.0 % - masking and packing : 0.295750E-01 0.672160E-03 2.2 % - queue fft : 0.139348E+00 0.316701E-02 10.5 % - queue fft (serial) : 0.962233E-01 0.218689E-02 7.2 % - queue fft (message passing): 0.386290E-01 0.877932E-03 2.9 % - - >>> JOB COMPLETED AT Fri May 17 10:59:23 2013 <<< + total time : 0.334062E+01 0.631497E-02 100.0 % + i/o time : 0.125105E+00 0.236494E-03 3.7 % + FFTs : 0.157641E+00 0.297999E-03 4.7 % + dot products : 0.227865E+00 0.430747E-03 6.8 % + geodesic : 0.327404E+00 0.618912E-03 9.8 % + ffm_dgemm : 0.147478E-01 0.278786E-04 0.4 % + fmf_dgemm : 0.801015E-01 0.151421E-03 2.4 % + mmm_dgemm : 0.286236E-02 0.541089E-05 0.1 % + m_diagonalize : 0.609413E-02 0.115201E-04 0.2 % + exchange correlation : 0.145995E+00 0.275982E-03 4.4 % + local pseudopotentials : 0.488240E-04 0.922949E-07 0.0 % + non-local pseudopotentials : 0.190773E+00 0.360629E-03 5.7 % + hartree potentials : 0.892919E-02 0.168794E-04 0.3 % + ion-ion interaction : 0.347852E-01 0.657565E-04 1.0 % + structure factors : 0.328735E-01 0.621427E-04 1.0 % + phase factors : 0.150560E-04 0.284612E-07 0.0 % + masking and packing : 0.551236E+00 0.104203E-02 16.5 % + queue fft : 0.197250E+01 0.372873E-02 59.0 % + queue fft (serial) : 0.425608E+00 0.804552E-03 12.7 % + queue fft (message passing): 0.152454E+01 0.288192E-02 45.6 % + non-local psp FFM : 0.121000E+00 0.228733E-03 3.6 % + non-local psp FMF : 0.447593E-01 0.846111E-04 1.3 % + non-local psp FFM A : 0.866638E-02 0.163826E-04 0.3 % + non-local psp FFM B : 0.916084E-01 0.173173E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:40 2023 <<< Line search: - step= 1.00 grad=-1.1D-04 hess= 7.2D-06 energy= -38.356502 mode=restrict + step= 1.00 grad=-1.1D-04 hess= 7.1D-06 energy= -38.356502 mode=restrict new step= 4.00 predicted energy= -38.356736 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.09608244 4.09610381 4.09609931 - 2 Si 14.0000 8.19215229 8.19202334 4.09606225 - 3 Si 14.0000 0.00000759 4.09605419 8.19215929 - 4 Si 14.0000 4.09607748 0.00013480 0.00000239 - 5 C 6.0000 6.14403438 6.14408328 6.14421845 - 6 C 6.0000 2.04795611 2.04806365 6.14395939 - 7 C 6.0000 2.04815054 6.14406142 2.04795999 - 8 C 6.0000 6.14417806 2.04810267 2.04818869 - + 1 Si 14.0000 4.09608253 4.09608127 4.09609739 + 2 Si 14.0000 8.19215946 8.19215500 4.09606197 + 3 Si 14.0000 0.00000088 4.09608173 8.19215577 + 4 Si 14.0000 4.09607753 0.00000843 0.00000335 + 5 C 6.0000 6.14412542 6.14414336 6.14412922 + 6 C 6.0000 2.04802037 2.04802303 6.14410910 + 7 C 6.0000 2.04806049 6.14409902 2.04803706 + 8 C 6.0000 6.14411473 2.04806197 2.04804154 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - + a1=< 8.192 0.000 -0.000 > - a2=< 0.000 8.192 -0.000 > - a3=< -0.000 -0.000 8.192 > + a2=< 0.000 8.192 0.000 > + a3=< -0.000 0.000 8.192 > a= 8.192 b= 8.192 c= 8.192 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 549.8 - + reciprocal lattice vectors in a.u. - + b1=< 0.767 -0.000 0.000 > - b2=< -0.000 0.767 0.000 > - b3=< 0.000 0.000 0.767 > - + b2=< -0.000 0.767 -0.000 > + b3=< 0.000 -0.000 0.767 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -9222,13 +9279,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:23 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:40 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -9242,18 +9301,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -9269,7 +9321,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -9277,36 +9329,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 8.192 0.000 -0.000 > - a2=< 0.000 8.192 -0.000 > - a3=< -0.000 -0.000 8.192 > + a2=< 0.000 8.192 0.000 > + a3=< -0.000 0.000 8.192 > reciprocal: b1=< 0.767 -0.000 0.000 > - b2=< -0.000 0.767 0.000 > - b3=< 0.000 0.000 0.767 > + b2=< -0.000 0.767 -0.000 > + b3=< 0.000 -0.000 0.767 > lattice: a= 8.192 b= 8.192 c= 8.192 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 549.8 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.61 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.61 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.08201030) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -9317,108 +9369,120 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:24 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:40 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835673462E+02 -0.35744E-06 0.14673E-04 - 20 -0.3835673513E+02 -0.78142E-08 0.53602E-08 - 30 -0.3835673515E+02 -0.29511E-08 0.16709E-08 - 40 -0.3835673516E+02 -0.56568E-09 0.75928E-09 + 10 -0.3835673371E+02 -0.60031E-06 0.15174E-04 + 20 -0.3835673479E+02 -0.30338E-08 0.38399E-07 + 30 -0.3835673488E+02 -0.38704E-08 0.45725E-08 + - 10 steepest descent iterations performed + 40 -0.3835673508E+02 0.00000E+00 0.24896E-08 + 50 -0.3835673518E+02 -0.23848E-09 0.59584E-08 + - 10 steepest descent iterations performed + 60 -0.3835673518E+02 -0.35527E-14 0.37968E-10 + 70 -0.3835673518E+02 -0.19387E-10 0.86960E-10 + - 10 steepest descent iterations performed + 80 -0.3835673518E+02 -0.26183E-11 0.13767E-10 + 90 -0.3835673518E+02 -0.25686E-11 0.26148E-11 + 100 -0.3835673518E+02 -0.11866E-11 0.23044E-11 + 110 -0.3835673518E+02 -0.30997E-11 0.31185E-11 + - 10 steepest descent iterations performed + 120 -0.3835673518E+02 -0.44995E-11 0.36123E-11 + - 10 steepest descent iterations performed + 130 -0.3835673518E+02 0.71054E-14 0.17679E-11 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 140 -0.3835673518E+02 -0.25935E-12 0.79775E-14 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:25 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:45 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835673516E+02 ( -0.47946E+01/ion) - total orbital energy: 0.4981909553E+01 ( 0.31137E+00/electron) - hartree energy : 0.5034426785E+01 ( 0.31465E+00/electron) - exc-corr energy : -0.1230410868E+02 ( -0.76901E+00/electron) - ion-ion energy : -0.4208353642E+02 ( -0.52604E+01/ion) + total energy : -0.3835673518E+02 ( -0.47946E+01/ion) + total orbital energy: 0.4981906194E+01 ( 0.31137E+00/electron) + hartree energy : 0.5034420269E+01 ( 0.31465E+00/electron) + exc-corr energy : -0.1230410769E+02 ( -0.76901E+00/electron) + ion-ion energy : -0.4208353929E+02 ( -0.52604E+01/ion) - kinetic (planewave) : 0.2425220415E+02 ( 0.15158E+01/electron) - V_local (planewave) : -0.1585221471E+02 ( -0.99076E+00/electron) - V_nl (planewave) : 0.2596493716E+01 ( 0.16228E+00/electron) - V_Coul (planewave) : 0.1006885357E+02 ( 0.62930E+00/electron) - V_xc. (planewave) : -0.1608342717E+02 ( -0.10052E+01/electron) - Virial Coefficient : -0.7945791021E+00 + kinetic (planewave) : 0.2425222118E+02 ( 0.15158E+01/electron) + V_local (planewave) : -0.1585220965E+02 ( -0.99076E+00/electron) + V_nl (planewave) : 0.2596479993E+01 ( 0.16228E+00/electron) + V_Coul (planewave) : 0.1006884054E+02 ( 0.62930E+00/electron) + V_xc. (planewave) : -0.1608342587E+02 ( -0.10052E+01/electron) + Virial Coefficient : -0.7945793849E+00 orbital energies: - 0.3662179E+00 ( 9.965eV) 0.3662177E+00 ( 9.965eV) - 0.3662176E+00 ( 9.965eV) - 0.2416696E+00 ( 6.576eV) - 0.2416686E+00 ( 6.576eV) - 0.2416677E+00 ( 6.576eV) - 0.2416656E+00 ( 6.576eV) - 0.2416645E+00 ( 6.576eV) - 0.2416636E+00 ( 6.576eV) - 0.6646346E-01 ( 1.809eV) - 0.6646303E-01 ( 1.809eV) - 0.6646215E-01 ( 1.809eV) - -0.1512470E-01 ( -0.412eV) - -0.1512470E-01 ( -0.412eV) - -0.1512471E-01 ( -0.412eV) - -0.2117127E+00 ( -5.761eV) + 0.3662175E+00 ( 9.965eV) + 0.3662175E+00 ( 9.965eV) + 0.2416671E+00 ( 6.576eV) + 0.2416669E+00 ( 6.576eV) + 0.2416666E+00 ( 6.576eV) + 0.2416665E+00 ( 6.576eV) + 0.2416662E+00 ( 6.576eV) + 0.2416659E+00 ( 6.576eV) + 0.6646287E-01 ( 1.809eV) + 0.6646286E-01 ( 1.809eV) + 0.6646284E-01 ( 1.809eV) + -0.1512485E-01 ( -0.412eV) + -0.1512486E-01 ( -0.412eV) + -0.1512488E-01 ( -0.412eV) + -0.2117128E+00 ( -5.761eV) - Total PSPW energy : -0.3835673516E+02 + Total PSPW energy : -0.3835673518E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( 0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, 0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +|mu| = 0.0001 au, 0.0001 Debye -Translation force removed: ( 0.00000 0.00000 -0.00000) +Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00000 -0.00000 -0.00000 ) - 2 Si ( 0.00000 0.00002 0.00000 ) - 3 Si ( -0.00000 0.00000 0.00000 ) - 4 Si ( 0.00000 -0.00002 -0.00000 ) - 5 C ( 0.00002 0.00001 -0.00002 ) - 6 C ( 0.00002 -0.00001 0.00003 ) - 7 C ( -0.00002 0.00001 0.00001 ) - 8 C ( -0.00001 -0.00002 -0.00003 ) - C.O.M. ( -0.00000 -0.00000 -0.00000 ) + 1 Si ( -0.000000 0.000000 -0.000003 ) + 2 Si ( 0.000000 0.000001 0.000002 ) + 3 Si ( -0.000000 0.000000 0.000000 ) + 4 Si ( 0.000000 -0.000001 -0.000001 ) + 5 C ( -0.000001 -0.000006 -0.000002 ) + 6 C ( 0.000005 0.000005 0.000003 ) + 7 C ( -0.000005 0.000006 0.000001 ) + 8 C ( 0.000002 -0.000006 -0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.712268E-04 - |F|/nion = 0.890335E-05 - max|Fatom|= 0.379698E-04 ( 0.002eV/Angstrom) + |F| = 0.144412E-04 + |F|/nion = 0.180515E-05 + max|Fatom|= 0.776732E-05 ( 0.000eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -9429,68 +9493,70 @@ Translation force removed: ( 0.00000 0.00000 -0.00000) ============= total gradient ============== S = ( 0.00383 0.00000 -0.00000 ) - ( 0.00000 0.00383 -0.00000 ) - ( -0.00000 -0.00000 0.00383 ) + ( 0.00000 0.00383 0.00000 ) + ( -0.00000 0.00000 0.00383 ) =================================================== - |S| = 0.66270E-02 + |S| = 0.66277E-02 pressure = 0.383E-02 au = 0.113E+01 Mbar = 0.113E+03 GPa = 0.111E+07 atm - + dE/da = 0.00383 dE/db = 0.00383 dE/dc = 0.00383 - dE/dalpha = 0.00000 + dE/dalpha = -0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.167550 -2.167539 -2.167541 -Si -0.000004 -0.000072 2.167542 -Si 0.000004 2.167538 -0.000001 -Si 2.167550 0.000071 0.000001 -C -1.083821 -1.083795 -1.083724 -C 1.083731 1.083788 -1.083861 -C 1.083834 -1.083807 1.083733 -C -1.083745 1.083809 1.083854 + + 8 + +Si -2.167549 2.167550 -2.167541 +Si -0.000001 -0.000003 2.167542 +Si 0.000000 -2.167551 -0.000003 +Si 2.167550 0.000004 0.000002 +C -1.083773 -1.083765 -1.083771 +C 1.083766 1.083766 -1.083781 +C 1.083786 -1.083787 1.083773 +C -1.083778 1.083786 1.083777 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -9506,37 +9572,37 @@ C -1.083745 1.083809 1.083854 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01329 -0.07946 0.06863 -0.04760 + 1 Si 1 0.01330 0.07534 0.05412 -0.06851 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01329 -0.07941 0.06868 -0.04765 + 2 Si 1 0.01330 0.07534 0.05412 -0.06851 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01330 -0.07939 0.06879 -0.04760 + 3 Si 1 0.01330 0.07534 0.05411 -0.06852 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01331 -0.07946 0.06876 -0.04765 + 4 Si 1 0.01330 0.07535 0.05411 -0.06850 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23672 0.33512 -0.28991 0.20093 + 5 C 1 0.23670 -0.31787 -0.22831 0.28903 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23669 0.33508 -0.28990 0.20092 + 6 C 1 0.23670 -0.31786 -0.22831 0.28903 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23669 0.33509 -0.28988 0.20092 + 7 C 1 0.23670 -0.31786 -0.22831 0.28903 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23670 0.33511 -0.28988 0.20094 + 8 C 1 0.23670 -0.31787 -0.22831 0.28903 === DISTRIBUTION === @@ -9558,37 +9624,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00001 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01329 0.00530 -0.06144 -0.09738 + 1 Si 1 0.01330 0.01119 -0.09573 -0.06332 s - 2 Si 0 0.00000 0.00003 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01330 0.00521 -0.06145 -0.09747 + 2 Si 1 0.01330 0.01118 -0.09573 -0.06332 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01329 0.00518 -0.06149 -0.09739 + 3 Si 1 0.01330 0.01117 -0.09573 -0.06332 s - 4 Si 0 0.00000 -0.00003 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01331 0.00529 -0.06149 -0.09748 + 4 Si 1 0.01330 0.01119 -0.09573 -0.06332 s - 5 C 0 0.00000 0.00003 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23669 -0.02210 0.25930 0.41105 + 5 C 1 0.23670 -0.04717 0.40387 0.26714 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23669 -0.02216 0.25931 0.41105 + 6 C 1 0.23670 -0.04718 0.40387 0.26714 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23672 -0.02216 0.25935 0.41106 + 7 C 1 0.23671 -0.04718 0.40387 0.26714 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23671 -0.02209 0.25935 0.41105 + 8 C 1 0.23670 -0.04717 0.40387 0.26714 === DISTRIBUTION === @@ -9612,35 +9678,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01329 -0.08337 -0.06930 0.03920 + 1 Si 1 0.01330 0.08658 -0.03472 0.06779 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01331 -0.08348 -0.06928 0.03922 + 2 Si 1 0.01330 0.08659 -0.03473 0.06779 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01330 -0.08350 -0.06923 0.03921 + 3 Si 1 0.01330 0.08659 -0.03473 0.06778 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01329 -0.08341 -0.06928 0.03922 + 4 Si 1 0.01330 0.08658 -0.03473 0.06780 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23669 0.35201 0.29226 -0.16543 + 5 C 1 0.23670 -0.36529 0.14651 -0.28601 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23672 0.35204 0.29227 -0.16545 + 6 C 1 0.23670 -0.36529 0.14651 -0.28601 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23670 0.35203 0.29224 -0.16543 + 7 C 1 0.23670 -0.36529 0.14651 -0.28600 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23669 0.35201 0.29225 -0.16543 + 8 C 1 0.23670 -0.36529 0.14651 -0.28601 === DISTRIBUTION === @@ -9662,43 +9728,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.07720 -0.23356 -0.15014 -0.01032 + 1 Si 1 0.05096 0.14183 -0.00642 0.17552 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.06012 -0.19280 0.15013 0.02027 + 2 Si 1 0.14922 -0.28685 0.00642 0.25864 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.12492 0.19279 -0.29606 0.01032 + 3 Si 1 0.11537 0.28685 0.04775 -0.17552 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.14260 0.23356 0.29605 -0.02026 + 4 Si 1 0.08929 -0.14182 -0.04775 -0.25864 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.10072 0.26447 0.04327 0.17001 + 5 C 1 0.14156 -0.28826 -0.20949 0.12076 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.19869 -0.27652 -0.04325 0.34693 + 6 C 1 0.10363 -0.23815 0.20949 0.05508 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10541 0.27652 0.00618 -0.17001 + 7 C 1 0.16756 0.23814 -0.31027 -0.12076 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.19034 -0.26446 -0.00617 -0.34693 + 8 C 1 0.18240 0.28826 0.31027 -0.05508 === DISTRIBUTION === - 1(Si ) 0.0772 2(Si ) 0.0601 3(Si ) 0.1249 4(Si ) 0.1426 - 5(C ) 0.1007 6(C ) 0.1987 7(C ) 0.1054 8(C ) 0.1903 + 1(Si ) 0.0510 2(Si ) 0.1492 3(Si ) 0.1154 4(Si ) 0.0893 + 5(C ) 0.1416 6(C ) 0.1036 7(C ) 0.1676 8(C ) 0.1824 == ANGULAR MOMENTUM POPULATIONS === @@ -9716,41 +9782,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.07694 -0.15515 0.22981 -0.00776 + 1 Si 1 0.11489 0.27486 0.03735 0.19479 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.14257 0.29312 -0.22981 -0.06193 + 2 Si 1 0.04964 0.12346 -0.03735 -0.18165 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12171 -0.29314 -0.18900 0.00776 + 3 Si 1 0.09248 -0.12346 0.19824 -0.19479 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.06363 0.15513 0.18901 0.06194 + 4 Si 1 0.14784 -0.27486 -0.19824 0.18165 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.17132 0.01752 0.23891 -0.33755 + 5 C 1 0.14585 -0.15078 -0.31999 -0.14394 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.09055 0.06699 -0.23892 0.17024 + 6 C 1 0.23551 0.13485 0.31999 -0.33901 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.21121 -0.06698 0.30460 0.33755 + 7 C 1 0.05752 -0.13485 0.13643 0.14394 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12207 -0.01751 -0.30460 -0.17024 + 8 C 1 0.15628 0.15079 -0.13643 0.33901 === DISTRIBUTION === - 1(Si ) 0.0769 2(Si ) 0.1426 3(Si ) 0.1217 4(Si ) 0.0636 - 5(C ) 0.1713 6(C ) 0.0906 7(C ) 0.2112 8(C ) 0.1221 + 1(Si ) 0.1149 2(Si ) 0.0496 3(Si ) 0.0925 4(Si ) 0.1478 + 5(C ) 0.1458 6(C ) 0.2355 7(C ) 0.0575 8(C ) 0.1563 == ANGULAR MOMENTUM POPULATIONS === @@ -9768,41 +9834,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00462 0.00073 -0.06791 -0.00200 + 1 Si 1 0.16791 -0.04860 -0.40667 -0.01314 s - 2 Si 0 0.00000 -0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20198 -0.02663 0.06791 -0.44347 + 2 Si 1 0.18497 -0.09518 0.40667 -0.10264 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00115 0.02663 0.02092 0.00200 + 3 Si 1 0.02415 0.09518 0.12214 0.01314 s - 4 Si 0 0.00000 -0.00002 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.19710 -0.00073 -0.02093 0.44346 + 4 Si 1 0.02782 0.04860 -0.12214 0.10264 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.17475 0.29854 -0.28422 0.06958 + 5 C 1 0.23195 0.24267 -0.08249 0.40774 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.14059 0.24157 0.28422 -0.03817 + 6 C 1 0.07175 -0.10230 0.08249 -0.23342 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12621 -0.24157 0.25104 -0.06954 + 7 C 1 0.17740 0.10230 0.02602 -0.40774 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.15360 -0.29854 -0.25104 0.03814 + 8 C 1 0.11405 -0.24268 -0.02602 0.23341 === DISTRIBUTION === - 1(Si ) 0.0046 2(Si ) 0.2020 3(Si ) 0.0012 4(Si ) 0.1971 - 5(C ) 0.1747 6(C ) 0.1406 7(C ) 0.1262 8(C ) 0.1536 + 1(Si ) 0.1679 2(Si ) 0.1850 3(Si ) 0.0242 4(Si ) 0.0278 + 5(C ) 0.2320 6(C ) 0.0718 7(C ) 0.1774 8(C ) 0.1141 == ANGULAR MOMENTUM POPULATIONS === @@ -9818,95 +9884,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.19310 0.09777 0.03119 0.42728 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.00162 -0.02350 -0.03118 -0.00953 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.19180 0.02349 -0.09319 -0.42727 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.01833 -0.09776 0.09319 0.00952 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.17547 -0.21566 -0.33832 -0.12043 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.19997 -0.29084 0.33832 0.03038 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.13568 0.29085 0.19129 0.12042 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.08403 0.21566 -0.19129 -0.03038 - - -=== DISTRIBUTION === - - 1(Si ) 0.1931 2(Si ) 0.0016 3(Si ) 0.1918 4(Si ) 0.0183 - 5(C ) 0.1755 6(C ) 0.2000 7(C ) 0.1357 8(C ) 0.0840 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13387E+01 E= 0.24166E+00 ( 6.576eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.13247 -0.28831 -0.17581 0.13578 + 1 Si 1 0.07373 0.02929 -0.11342 0.24496 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.05095 0.13880 0.17578 0.02804 + 2 Si 1 0.01948 0.05351 0.11343 -0.06125 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.08761 -0.13878 0.22341 -0.13578 + 3 Si 1 0.18495 -0.05352 -0.34940 -0.24496 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.13382 0.28831 -0.22340 -0.02804 + 4 Si 1 0.12669 -0.02929 0.34940 0.06125 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.16457 -0.12818 0.19361 0.33265 + 5 C 1 0.09520 0.16921 -0.17094 -0.19326 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.06536 -0.07045 -0.19361 -0.15136 + 6 C 1 0.19147 -0.39195 0.17095 0.09285 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.22076 0.07045 0.32424 -0.33265 + 7 C 1 0.23110 0.39195 0.20032 0.19326 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.14447 0.12818 -0.32424 0.15136 + 8 C 1 0.07738 -0.16921 -0.20032 -0.09285 === DISTRIBUTION === - 1(Si ) 0.1325 2(Si ) 0.0510 3(Si ) 0.0876 4(Si ) 0.1338 - 5(C ) 0.1646 6(C ) 0.0654 7(C ) 0.2208 8(C ) 0.1445 + 1(Si ) 0.0737 2(Si ) 0.0195 3(Si ) 0.1849 4(Si ) 0.1267 + 5(C ) 0.0952 6(C ) 0.1915 7(C ) 0.2311 8(C ) 0.0774 == ANGULAR MOMENTUM POPULATIONS === @@ -9918,47 +9932,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13387E+01 E= 0.24166E+00 ( 6.576eV) +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13387E+01 E= 0.24167E+00 ( 6.576eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.12296 -0.17643 0.30097 0.03536 + 1 Si 1 0.14853 0.28782 -0.12883 -0.22156 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.15003 -0.24249 -0.30097 -0.02530 + 2 Si 1 0.06121 0.13787 0.12883 0.16002 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.08008 0.24250 0.14149 -0.03536 + 3 Si 1 0.07738 -0.13787 -0.09632 0.22157 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.05178 0.17640 -0.14150 0.02530 + 4 Si 1 0.11773 -0.28782 0.09632 -0.16003 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.10590 -0.27433 -0.07684 0.15728 + 5 C 1 0.10674 0.17380 0.14043 -0.23836 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.19757 0.26214 0.07684 0.35064 + 6 C 1 0.10672 -0.09918 -0.14043 -0.27778 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.09346 -0.26214 -0.00328 -0.15728 + 7 C 1 0.17049 0.09918 -0.32224 0.23836 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.19822 0.27434 0.00329 -0.35064 + 8 C 1 0.21120 -0.17380 0.32224 0.27778 === DISTRIBUTION === - 1(Si ) 0.1230 2(Si ) 0.1500 3(Si ) 0.0801 4(Si ) 0.0518 - 5(C ) 0.1059 6(C ) 0.1976 7(C ) 0.0935 8(C ) 0.1982 + 1(Si ) 0.1485 2(Si ) 0.0612 3(Si ) 0.0774 4(Si ) 0.1177 + 5(C ) 0.1067 6(C ) 0.1067 7(C ) 0.1705 8(C ) 0.2112 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13387E+01 E= 0.24167E+00 ( 6.576eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.05125 -0.14387 -0.07842 0.15622 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.14275 0.27196 0.07842 0.25027 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.11294 -0.27196 0.12070 -0.15622 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.09791 0.14387 -0.12070 -0.25027 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.17142 -0.27206 0.30911 0.04306 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18365 -0.22080 -0.30911 -0.19837 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.08866 0.22080 0.19507 -0.04306 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.15142 0.27206 -0.19507 0.19837 + + +=== DISTRIBUTION === + + 1(Si ) 0.0513 2(Si ) 0.1427 3(Si ) 0.1129 4(Si ) 0.0979 + 5(C ) 0.1714 6(C ) 0.1836 7(C ) 0.0887 8(C ) 0.1514 == ANGULAR MOMENTUM POPULATIONS === @@ -9974,42 +10040,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00178 -0.04223 + 1 Si 0 0.00874 -0.09347 px pz py - 1 Si 1 0.00000 0.00000 -0.00001 0.00002 + 1 Si 1 0.00000 -0.00000 0.00001 -0.00000 s - 2 Si 0 0.06560 -0.25612 + 2 Si 0 0.15988 0.39984 px pz py - 2 Si 1 0.00000 0.00000 0.00001 -0.00003 + 2 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 3 Si 0 0.01511 -0.12293 + 3 Si 0 0.00002 -0.00414 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00003 + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.17748 0.42129 + 4 Si 0 0.09135 -0.30223 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 0.00001 + 4 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18501 0.31977 -0.25169 -0.13934 + 5 C 1 0.18501 -0.33381 0.25845 -0.08234 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18500 -0.31976 -0.25169 0.13932 + 6 C 1 0.18501 0.33381 0.25845 0.08234 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18501 -0.31976 0.25169 -0.13934 + 7 C 1 0.18500 0.33381 -0.25845 -0.08234 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18500 0.31976 0.25168 0.13932 + 8 C 1 0.18501 -0.33381 -0.25845 0.08234 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.0656 3(Si ) 0.0151 4(Si ) 0.1775 + 1(Si ) 0.0087 2(Si ) 0.1599 3(Si ) 0.0000 4(Si ) 0.0913 5(C ) 0.1850 6(C ) 0.1850 7(C ) 0.1850 8(C ) 0.1850 @@ -10026,42 +10092,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00179 -0.04237 + 1 Si 0 0.04463 0.21125 px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00002 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.10943 0.33080 + 2 Si 0 0.03418 -0.18488 px pz py - 2 Si 1 0.00000 0.00000 -0.00000 -0.00005 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.14114 -0.37568 + 3 Si 0 0.08266 0.28750 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00761 0.08724 + 4 Si 0 0.09851 -0.31386 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00006 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18500 0.03787 0.24332 -0.35266 + 5 C 1 0.18501 -0.08657 0.02224 0.42074 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18501 -0.03785 0.24333 0.35266 + 6 C 1 0.18501 0.08656 0.02224 -0.42074 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18500 -0.03787 -0.24331 -0.35265 + 7 C 1 0.18501 0.08656 -0.02224 0.42074 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18501 0.03785 -0.24333 0.35266 + 8 C 1 0.18501 -0.08656 -0.02224 -0.42074 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1094 3(Si ) 0.1411 4(Si ) 0.0076 + 1(Si ) 0.0446 2(Si ) 0.0342 3(Si ) 0.0827 4(Si ) 0.0985 5(C ) 0.1850 6(C ) 0.1850 7(C ) 0.1850 8(C ) 0.1850 @@ -10074,46 +10140,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18386E+01 E= 0.66462E-01 ( 1.809eV) +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18386E+01 E= 0.66463E-01 ( 1.809eV) NO ATOM L POPULATION s - 1 Si 0 0.19140 0.43749 + 1 Si 0 0.14162 -0.37632 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00001 + 1 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 2 Si 0 0.01995 -0.14125 + 2 Si 0 0.00092 -0.03039 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00003 + 2 Si 1 0.00000 -0.00000 0.00001 -0.00000 s - 3 Si 0 0.03873 -0.19680 + 3 Si 0 0.11231 0.33512 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.00989 -0.09944 + 4 Si 0 0.00513 0.07159 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00003 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18500 0.28517 0.24991 0.20304 + 5 C 1 0.18500 -0.25706 -0.34310 -0.03475 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18501 -0.28518 0.24990 -0.20305 + 6 C 1 0.18500 0.25706 -0.34310 0.03475 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18501 -0.28517 -0.24991 0.20304 + 7 C 1 0.18501 0.25707 0.34310 -0.03475 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18501 0.28518 -0.24991 -0.20305 + 8 C 1 0.18501 -0.25707 0.34310 0.03475 === DISTRIBUTION === - 1(Si ) 0.1914 2(Si ) 0.0200 3(Si ) 0.0387 4(Si ) 0.0099 + 1(Si ) 0.1416 2(Si ) 0.0009 3(Si ) 0.1123 4(Si ) 0.0051 5(C ) 0.1850 6(C ) 0.1850 7(C ) 0.1850 8(C ) 0.1850 @@ -10132,41 +10198,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17292 0.30564 0.27112 0.07745 + 1 Si 1 0.17292 -0.28588 -0.29590 -0.06029 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17293 -0.30565 0.27113 -0.07745 + 2 Si 1 0.17292 0.28588 -0.29590 0.06029 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17292 -0.30564 -0.27112 0.07745 + 3 Si 1 0.17292 0.28588 0.29590 -0.06029 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17292 0.30564 -0.27111 -0.07745 + 4 Si 1 0.17292 -0.28588 0.29590 0.06029 s - 5 C 0 0.19077 -0.43678 + 5 C 0 0.18376 0.42867 px pz py - 5 C 1 0.00000 0.00002 -0.00002 0.00001 + 5 C 1 0.00000 -0.00000 0.00000 0.00000 s - 6 C 0 0.00559 0.07476 + 6 C 0 0.00113 -0.03356 px pz py - 6 C 1 0.00000 -0.00001 0.00002 0.00000 + 6 C 1 0.00000 0.00000 -0.00000 0.00000 s - 7 C 0 0.11113 0.33336 + 7 C 0 0.12122 -0.34817 px pz py - 7 C 1 0.00000 0.00002 -0.00002 -0.00000 + 7 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 8 C 0 0.00082 0.02866 + 8 C 0 0.00220 -0.04694 px pz py - 8 C 1 0.00000 -0.00001 0.00001 0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1729 2(Si ) 0.1729 3(Si ) 0.1729 4(Si ) 0.1729 - 5(C ) 0.1908 6(C ) 0.0056 7(C ) 0.1111 8(C ) 0.0008 + 5(C ) 0.1838 6(C ) 0.0011 7(C ) 0.1212 8(C ) 0.0022 == ANGULAR MOMENTUM POPULATIONS === @@ -10182,43 +10248,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17292 0.05496 -0.16932 0.37581 + 1 Si 1 0.17292 0.12955 -0.04518 -0.39255 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17292 -0.05496 -0.16932 -0.37581 + 2 Si 1 0.17292 -0.12955 -0.04518 0.39256 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17292 -0.05496 0.16932 0.37581 + 3 Si 1 0.17292 -0.12955 0.04518 -0.39255 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17292 0.05496 0.16932 -0.37581 + 4 Si 1 0.17292 0.12955 0.04518 0.39256 s - 5 C 0 0.03047 -0.17455 + 5 C 0 0.04233 0.20575 px pz py - 5 C 1 0.00000 -0.00000 0.00001 0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.16051 0.40064 + 6 C 0 0.02115 -0.14543 px pz py - 6 C 1 0.00000 -0.00000 -0.00002 0.00001 + 6 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 7 C 0 0.10710 -0.32725 + 7 C 0 0.10139 0.31841 px pz py - 7 C 1 0.00000 0.00000 -0.00000 0.00001 + 7 C 1 0.00000 0.00000 0.00000 -0.00001 s - 8 C 0 0.01024 0.10117 + 8 C 0 0.14344 -0.37873 px pz py - 8 C 1 0.00000 -0.00001 -0.00002 0.00001 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1729 2(Si ) 0.1729 3(Si ) 0.1729 4(Si ) 0.1729 - 5(C ) 0.0305 6(C ) 0.1605 7(C ) 0.1071 8(C ) 0.0102 + 5(C ) 0.0423 6(C ) 0.0212 7(C ) 0.1014 8(C ) 0.1434 == ANGULAR MOMENTUM POPULATIONS === @@ -10234,43 +10300,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17292 0.27656 -0.26598 -0.16028 + 1 Si 1 0.17292 0.27278 -0.28866 0.12324 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17292 -0.27655 -0.26598 0.16028 + 2 Si 1 0.17292 -0.27278 -0.28866 -0.12324 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17292 -0.27656 0.26599 -0.16028 + 3 Si 1 0.17292 -0.27278 0.28866 0.12324 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17293 0.27656 0.26599 0.16028 + 4 Si 1 0.17292 0.27278 0.28866 -0.12324 s - 5 C 0 0.00999 0.09995 + 5 C 0 0.00514 -0.07168 px pz py - 5 C 1 0.00000 0.00001 0.00001 -0.00001 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.06513 0.25521 + 6 C 0 0.20895 0.45712 px pz py - 6 C 1 0.00000 -0.00002 -0.00003 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.01301 0.11407 + 7 C 0 0.00863 -0.09288 px pz py - 7 C 1 0.00000 0.00001 0.00001 -0.00001 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.22018 -0.46923 + 8 C 0 0.08559 -0.29256 px pz py - 8 C 1 0.00000 -0.00001 -0.00003 -0.00001 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1729 2(Si ) 0.1729 3(Si ) 0.1729 4(Si ) 0.1729 - 5(C ) 0.0100 6(C ) 0.0651 7(C ) 0.0130 8(C ) 0.2202 + 5(C ) 0.0051 6(C ) 0.2090 7(C ) 0.0086 8(C ) 0.0856 == ANGULAR MOMENTUM POPULATIONS === @@ -10296,7 +10362,7 @@ NO ATOM L POPULATION s 3 Si 0 0.15185 -0.38968 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 4 Si 0 0.15185 -0.38968 px pz py @@ -10304,11 +10370,11 @@ NO ATOM L POPULATION s 5 C 0 0.09815 -0.31329 px pz py - 5 C 1 0.00000 0.00000 -0.00000 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 6 C 0 0.09815 -0.31329 px pz py - 6 C 1 0.00000 0.00000 0.00000 -0.00000 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s 7 C 0 0.09815 -0.31329 px pz py @@ -10316,7 +10382,7 @@ NO ATOM L POPULATION s 8 C 0 0.09815 -0.31329 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === @@ -10329,30 +10395,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51275 0.34683 1.16592 - 1 Si DOWN 1.51275 0.34683 1.16592 + 1 Si UP 1.51276 0.34683 1.16593 + 1 Si DOWN 1.51276 0.34683 1.16593 2 Si UP 1.51276 0.34683 1.16593 2 Si DOWN 1.51276 0.34683 1.16593 3 Si UP 1.51276 0.34683 1.16593 3 Si DOWN 1.51276 0.34683 1.16593 - 4 Si UP 1.51277 0.34683 1.16594 - 4 Si DOWN 1.51277 0.34683 1.16594 - 5 C UP 2.48724 0.32939 2.15785 - 5 C DOWN 2.48724 0.32939 2.15785 - 6 C UP 2.48724 0.32939 2.15785 - 6 C DOWN 2.48724 0.32939 2.15785 - 7 C UP 2.48724 0.32939 2.15785 - 7 C DOWN 2.48724 0.32939 2.15785 - 8 C UP 2.48724 0.32939 2.15785 - 8 C DOWN 2.48724 0.32939 2.15785 + 4 Si UP 1.51276 0.34683 1.16593 + 4 Si DOWN 1.51276 0.34683 1.16593 + 5 C UP 2.48724 0.32938 2.15786 + 5 C DOWN 2.48724 0.32938 2.15786 + 6 C UP 2.48724 0.32938 2.15785 + 6 C DOWN 2.48724 0.32938 2.15785 + 7 C UP 2.48724 0.32938 2.15786 + 7 C DOWN 2.48724 0.32938 2.15786 + 8 C UP 2.48724 0.32938 2.15786 + 8 C DOWN 2.48724 0.32938 2.15786 @@ -10362,7 +10428,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.91% 83.09% 0.00% 0.00% UP 16.91% 83.09% 0.00% 0.00% TOTAL 16.91% 83.09% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -10371,72 +10437,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.794 4.000 1.206 - 2 Si -2.794 4.000 1.206 - 3 Si -2.795 4.000 1.205 - 4 Si -2.795 4.000 1.205 - 5 C -5.208 4.000 -1.208 - 6 C -5.205 4.000 -1.205 - 7 C -5.205 4.000 -1.205 - 8 C -5.205 4.000 -1.205 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.591 4.000 1.409 + 2 Si -2.591 4.000 1.409 + 3 Si -2.591 4.000 1.409 + 4 Si -2.591 4.000 1.409 + 5 C -5.409 4.000 -1.409 + 6 C -5.409 4.000 -1.409 + 7 C -5.409 4.000 -1.409 + 8 C -5.409 4.000 -1.409 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.755 7.094 -7.134 - 2 Si 4.000 -2.754 7.092 -7.133 - 3 Si 4.000 -2.762 7.108 -7.140 - 4 Si 4.000 -2.770 7.121 -7.146 - 5 C 4.000 0.397 0.072 -5.677 - 6 C 4.000 0.437 -0.001 -5.641 - 7 C 4.000 0.438 -0.002 -5.640 - 8 C 4.000 0.436 0.000 -5.642 + 1 Si 4.000 2.152 -1.367 -3.375 + 2 Si 4.000 2.152 -1.367 -3.375 + 3 Si 4.000 2.152 -1.367 -3.375 + 4 Si 4.000 2.152 -1.367 -3.375 + 5 C 4.000 1.984 -2.331 -5.062 + 6 C 4.000 1.984 -2.331 -5.062 + 7 C 4.000 1.984 -2.331 -5.062 + 8 C 4.000 1.984 -2.331 -5.062 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) - (ion) =( 0.00000 0.00001 0.00001 ) - (electronic) =( -0.00000 -0.00001 -0.00001 ) - 2 Si Atomic Electric Field =( 0.00000 0.00002 0.00000 ) - (ion) =( -0.00000 -0.00004 -0.00001 ) - (electronic) =( 0.00000 0.00006 0.00001 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00001 ) + (electronic) =( -0.00000 0.00000 -0.00001 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00001 ) + (electronic) =( 0.00000 0.00000 0.00001 ) 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 -0.00001 -0.00000 ) - (electronic) =( -0.00000 0.00001 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00002 -0.00000 ) - (ion) =( -0.00000 0.00004 0.00000 ) - (electronic) =( 0.00000 -0.00006 -0.00000 ) - 5 C Atomic Electric Field =( -0.00002 -0.00003 -0.00001 ) - (ion) =( 0.00000 0.00002 0.00002 ) - (electronic) =( -0.00002 -0.00005 -0.00002 ) - 6 C Atomic Electric Field =( -0.00000 0.00003 -0.00004 ) - (ion) =( -0.00001 -0.00002 0.00001 ) - (electronic) =( 0.00000 0.00005 -0.00005 ) - 7 C Atomic Electric Field =( 0.00002 -0.00004 0.00001 ) - (ion) =( -0.00000 0.00002 -0.00001 ) - (electronic) =( 0.00003 -0.00005 0.00002 ) - 8 C Atomic Electric Field =( 0.00000 0.00004 0.00004 ) - (ion) =( 0.00001 -0.00002 -0.00001 ) - (electronic) =( -0.00001 0.00005 0.00005 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 6 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 7 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -10444,46 +10510,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.498803E+00 - main loop : 0.157989E+01 - epilogue : 0.104912E+01 - total : 0.312782E+01 - cputime/step: 0.197487E-01 ( 80 evalulations, 36 linesearches) + prologue : 0.133887E+00 + main loop : 0.481133E+01 + epilogue : 0.161413E+00 + total : 0.510663E+01 + cputime/step: 0.594725E-02 ( 809 evalulations, 132 linesearches) Time spent doing total step percent - total time : 0.312898E+01 0.391122E-01 100.0 % - i/o time : 0.812329E+00 0.101541E-01 26.0 % - FFTs : 0.262644E-01 0.328305E-03 0.8 % - dot products : 0.104488E+00 0.130611E-02 3.3 % - geodesic : 0.190496E+00 0.238120E-02 6.1 % - ffm_dgemm : 0.220984E-01 0.276230E-03 0.7 % - fmf_dgemm : 0.150310E+00 0.187887E-02 4.8 % - m_diagonalize : 0.372621E-02 0.465776E-04 0.1 % - exchange correlation : 0.624375E-01 0.780469E-03 2.0 % - local pseudopotentials : 0.746727E-03 0.933409E-05 0.0 % - non-local pseudopotentials : 0.186873E+00 0.233591E-02 6.0 % - hartree potentials : 0.249975E-02 0.312468E-04 0.1 % - ion-ion interaction : 0.339584E+00 0.424480E-02 10.9 % - structure factors : 0.295049E-01 0.368811E-03 0.9 % - phase factors : 0.188341E-04 0.235426E-06 0.0 % - masking and packing : 0.435947E-01 0.544933E-03 1.4 % - queue fft : 0.249470E+00 0.311838E-02 8.0 % - queue fft (serial) : 0.170310E+00 0.212887E-02 5.4 % - queue fft (message passing): 0.706535E-01 0.883169E-03 2.3 % - - >>> JOB COMPLETED AT Fri May 17 10:59:26 2013 <<< + total time : 0.510876E+01 0.631491E-02 100.0 % + i/o time : 0.127466E+00 0.157560E-03 2.5 % + FFTs : 0.241135E+00 0.298066E-03 4.7 % + dot products : 0.365561E+00 0.451868E-03 7.2 % + geodesic : 0.508936E+00 0.629093E-03 10.0 % + ffm_dgemm : 0.276375E-01 0.341626E-04 0.5 % + fmf_dgemm : 0.123477E+00 0.152630E-03 2.4 % + mmm_dgemm : 0.436518E-02 0.539578E-05 0.1 % + m_diagonalize : 0.104534E-01 0.129213E-04 0.2 % + exchange correlation : 0.222535E+00 0.275074E-03 4.4 % + local pseudopotentials : 0.473191E-03 0.584909E-06 0.0 % + non-local pseudopotentials : 0.300912E+00 0.371956E-03 5.9 % + hartree potentials : 0.139253E-01 0.172129E-04 0.3 % + ion-ion interaction : 0.773849E-01 0.956550E-04 1.5 % + structure factors : 0.411058E-01 0.508107E-04 0.8 % + phase factors : 0.200980E-04 0.248430E-07 0.0 % + masking and packing : 0.835756E+00 0.103307E-02 16.4 % + queue fft : 0.301391E+01 0.372547E-02 59.0 % + queue fft (serial) : 0.649467E+00 0.802802E-03 12.7 % + queue fft (message passing): 0.233009E+01 0.288021E-02 45.6 % + non-local psp FFM : 0.184809E+00 0.228441E-03 3.6 % + non-local psp FMF : 0.687546E-01 0.849872E-04 1.3 % + non-local psp FFM A : 0.128562E-01 0.158914E-04 0.3 % + non-local psp FFM B : 0.140478E+00 0.173644E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:45 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -38.35673516 -3.4D-04 0.00383 0.00116 0.00588 0.01951 19.3 +@ 3 -38.35673518 -3.4D-04 0.00383 0.00115 0.00588 0.01951 46.7 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -10494,13 +10565,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:26 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:45 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -10514,18 +10587,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -10541,7 +10607,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -10549,36 +10615,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 8.189 0.000 -0.000 > - a2=< 0.000 8.189 -0.000 > - a3=< -0.000 -0.000 8.189 > + a2=< 0.000 8.189 0.000 > + a3=< -0.000 0.000 8.189 > reciprocal: b1=< 0.767 -0.000 0.000 > - b2=< -0.000 0.767 0.000 > - b3=< 0.000 0.000 0.767 > + b2=< -0.000 0.767 -0.000 > + b3=< 0.000 -0.000 0.767 > lattice: a= 8.189 b= 8.189 c= 8.189 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 549.2 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.61 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.61 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.08025204) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -10589,124 +10655,129 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:27 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:46 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835676522E+02 -0.13771E-07 0.55200E-06 - 20 -0.3835676524E+02 -0.75033E-09 0.17438E-09 + 10 -0.3835676511E+02 -0.25866E-08 0.60626E-06 + 20 -0.3835676511E+02 0.00000E+00 0.66165E-10 + 30 -0.3835676524E+02 -0.59955E-09 0.90052E-08 + - 10 steepest descent iterations performed + 40 -0.3835676525E+02 0.00000E+00 0.38853E-09 + 50 -0.3835676526E+02 -0.15950E-09 0.33240E-09 + - 10 steepest descent iterations performed + 60 -0.3835676526E+02 -0.71054E-14 0.28993E-11 + 70 -0.3835676526E+02 -0.14602E-10 0.82655E-10 + - 10 steepest descent iterations performed + 80 -0.3835676526E+02 -0.65903E-12 0.14891E-10 + 90 -0.3835676526E+02 -0.58442E-12 0.42725E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:27 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:49 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835676524E+02 ( -0.47946E+01/ion) - total orbital energy: 0.4994141428E+01 ( 0.31213E+00/electron) - hartree energy : 0.5033080470E+01 ( 0.31457E+00/electron) - exc-corr energy : -0.1230712884E+02 ( -0.76920E+00/electron) - ion-ion energy : -0.4209809941E+02 ( -0.52623E+01/ion) + total energy : -0.3835676526E+02 ( -0.47946E+01/ion) + total orbital energy: 0.4994156995E+01 ( 0.31213E+00/electron) + hartree energy : 0.5033092495E+01 ( 0.31457E+00/electron) + exc-corr energy : -0.1230713273E+02 ( -0.76920E+00/electron) + ion-ion energy : -0.4209810420E+02 ( -0.52623E+01/ion) - kinetic (planewave) : 0.2426319201E+02 ( 0.15164E+01/electron) - V_local (planewave) : -0.1584399409E+02 ( -0.99025E+00/electron) - V_nl (planewave) : 0.2596184619E+01 ( 0.16226E+00/electron) - V_Coul (planewave) : 0.1006616094E+02 ( 0.62914E+00/electron) - V_xc. (planewave) : -0.1608740206E+02 ( -0.10055E+01/electron) - Virial Coefficient : -0.7941679963E+00 + kinetic (planewave) : 0.2426321106E+02 ( 0.15165E+01/electron) + V_local (planewave) : -0.1584400318E+02 ( -0.99025E+00/electron) + V_nl (planewave) : 0.2596171302E+01 ( 0.16226E+00/electron) + V_Coul (planewave) : 0.1006618499E+02 ( 0.62914E+00/electron) + V_xc. (planewave) : -0.1608740718E+02 ( -0.10055E+01/electron) + Virial Coefficient : -0.7941675163E+00 orbital energies: - 0.3666873E+00 ( 9.978eV) - 0.3666873E+00 ( 9.978eV) - 0.3666873E+00 ( 9.978eV) - 0.2420676E+00 ( 6.587eV) - 0.2420671E+00 ( 6.587eV) + 0.3666881E+00 ( 9.978eV) + 0.3666880E+00 ( 9.978eV) + 0.3666880E+00 ( 9.978eV) + 0.2420667E+00 ( 6.587eV) 0.2420666E+00 ( 6.587eV) - 0.2420653E+00 ( 6.587eV) - 0.2420647E+00 ( 6.587eV) - 0.2420642E+00 ( 6.587eV) - 0.6681614E-01 ( 1.818eV) - 0.6681596E-01 ( 1.818eV) - 0.6681560E-01 ( 1.818eV) - -0.1476552E-01 ( -0.402eV) - -0.1476553E-01 ( -0.402eV) - -0.1476553E-01 ( -0.402eV) - -0.2115378E+00 ( -5.756eV) + 0.2420664E+00 ( 6.587eV) + 0.2420664E+00 ( 6.587eV) + 0.2420662E+00 ( 6.587eV) + 0.2420661E+00 ( 6.587eV) + 0.6681613E-01 ( 1.818eV) + 0.6681611E-01 ( 1.818eV) + 0.6681610E-01 ( 1.818eV) + -0.1476490E-01 ( -0.402eV) + -0.1476491E-01 ( -0.402eV) + -0.1476491E-01 ( -0.402eV) + -0.2115375E+00 ( -5.756eV) - Total PSPW energy : -0.3835676524E+02 + Total PSPW energy : -0.3835676526E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0001 au, 0.0001 Debye +spin up ( 0.0000, -0.0000, -0.0000 ) +spin down ( 0.0000, -0.0000, -0.0000 ) + total ( 0.0000, -0.0000, -0.0000 ) +ionic ( 0.0000, 1.0237, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0001 au, 0.0001 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( 0.0000, 32.7573, 0.0000 ) au +|mu| = 32.7573 au, 83.2560 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.166801 -2.166794 -2.166796 -Si -0.000002 -0.000041 2.166796 -Si 0.000002 2.166794 -0.000000 -Si 2.166801 0.000040 0.000001 -C -1.083426 -1.083414 -1.083375 -C 1.083378 1.083411 -1.083449 -C 1.083433 -1.083420 1.083380 -C -1.083385 1.083422 1.083445 + + 8 + +Si -2.166800 2.166800 -2.166797 +Si -0.000000 -0.000001 2.166798 +Si 0.000001 2.166801 -0.000000 +Si 2.166801 0.000002 0.000001 +C -1.083399 -1.083397 -1.083398 +C 1.083397 1.083397 -1.083402 +C 1.083405 -1.083405 1.083400 +C -1.083401 1.083405 1.083402 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -10724,35 +10795,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01327 -0.07964 0.06828 -0.04760 + 1 Si 1 0.01328 -0.08084 -0.04972 0.06534 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01327 -0.07958 0.06831 -0.04764 + 2 Si 1 0.01327 -0.08083 -0.04972 0.06533 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01328 -0.07956 0.06842 -0.04760 + 3 Si 1 0.01328 -0.08083 -0.04972 0.06534 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01329 -0.07964 0.06840 -0.04764 + 4 Si 1 0.01328 -0.08084 -0.04972 0.06533 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23674 0.33614 -0.28864 0.20108 + 5 C 1 0.23672 0.34136 0.20995 -0.27590 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23672 0.33612 -0.28863 0.20107 + 6 C 1 0.23672 0.34135 0.20995 -0.27590 s - 7 C 0 0.00000 0.00003 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23671 0.33613 -0.28862 0.20107 + 7 C 1 0.23672 0.34135 0.20995 -0.27590 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23672 0.33614 -0.28862 0.20108 + 8 C 1 0.23673 0.34136 0.20995 -0.27590 === DISTRIBUTION === @@ -10774,37 +10845,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01327 0.00552 -0.06142 -0.09729 + 1 Si 1 0.01327 0.03294 0.06434 0.08972 s - 2 Si 0 0.00000 0.00002 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01328 0.00543 -0.06142 -0.09737 + 2 Si 1 0.01328 0.03295 0.06434 0.08973 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01327 0.00541 -0.06145 -0.09730 + 3 Si 1 0.01328 0.03296 0.06434 0.08972 s - 4 Si 0 0.00000 -0.00002 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01329 0.00552 -0.06145 -0.09737 + 4 Si 1 0.01328 0.03293 0.06434 0.08973 s - 5 C 0 0.00000 0.00003 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23671 -0.02308 0.25939 0.41097 + 5 C 1 0.23673 -0.13912 -0.27170 -0.37888 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23672 -0.02311 0.25940 0.41097 + 6 C 1 0.23672 -0.13912 -0.27170 -0.37888 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23673 -0.02311 0.25942 0.41097 + 7 C 1 0.23673 -0.13912 -0.27170 -0.37888 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23673 -0.02307 0.25942 0.41097 + 8 C 1 0.23672 -0.13912 -0.27170 -0.37888 === DISTRIBUTION === @@ -10826,37 +10897,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01327 -0.08306 -0.06953 0.03919 + 1 Si 1 0.01328 -0.07520 0.08163 -0.03092 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01329 -0.08318 -0.06952 0.03921 + 2 Si 1 0.01328 -0.07520 0.08163 -0.03093 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01328 -0.08319 -0.06947 0.03920 + 3 Si 1 0.01328 -0.07520 0.08163 -0.03092 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01327 -0.08309 -0.06949 0.03920 + 4 Si 1 0.01328 -0.07520 0.08163 -0.03093 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23672 0.35100 0.29347 -0.16551 + 5 C 1 0.23672 0.31756 -0.34471 0.13059 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23674 0.35101 0.29347 -0.16552 + 6 C 1 0.23673 0.31757 -0.34471 0.13059 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23672 0.35101 0.29346 -0.16551 + 7 C 1 0.23673 0.31757 -0.34471 0.13059 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23672 0.35100 0.29347 -0.16551 + 8 C 1 0.23672 0.31756 -0.34471 0.13059 === DISTRIBUTION === @@ -10880,41 +10951,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.07508 -0.23616 -0.13869 -0.00856 + 1 Si 1 0.03632 -0.09504 -0.01982 -0.16398 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.05284 -0.18198 0.13869 0.02207 + 2 Si 1 0.16432 0.30420 0.01982 -0.26718 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12691 0.18197 -0.30614 0.00856 + 3 Si 1 0.12159 -0.30420 -0.04642 0.16398 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.14997 0.23615 0.30613 -0.02207 + 4 Si 1 0.08257 0.09504 0.04642 0.26718 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.09413 0.26151 0.05143 0.15199 + 5 C 1 0.14360 0.30158 0.17949 -0.14294 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.20591 -0.27788 -0.05142 0.35503 + 6 C 1 0.09342 0.22125 -0.17949 -0.11069 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.10053 0.27789 0.01428 -0.15199 + 7 C 1 0.16218 -0.22125 0.30463 0.14294 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.19464 -0.26150 -0.01427 -0.35503 + 8 C 1 0.19600 -0.30158 -0.30463 0.11069 === DISTRIBUTION === - 1(Si ) 0.0751 2(Si ) 0.0528 3(Si ) 0.1269 4(Si ) 0.1500 - 5(C ) 0.0941 6(C ) 0.2059 7(C ) 0.1005 8(C ) 0.1946 + 1(Si ) 0.0363 2(Si ) 0.1643 3(Si ) 0.1216 4(Si ) 0.0826 + 5(C ) 0.1436 6(C ) 0.0934 7(C ) 0.1622 8(C ) 0.1960 == ANGULAR MOMENTUM POPULATIONS === @@ -10930,43 +11001,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.07247 0.14224 -0.22845 0.00686 + 1 Si 1 0.11192 0.28248 0.00168 0.17922 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.15001 -0.30272 0.22844 0.07860 + 2 Si 1 0.03396 0.07245 -0.00168 -0.16943 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12380 0.30273 0.17919 -0.00686 + 3 Si 1 0.09389 -0.07245 0.23775 -0.17922 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.05852 -0.14223 -0.17920 -0.07860 + 4 Si 1 0.16503 -0.28248 -0.23775 0.16942 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.17034 -0.02196 -0.22629 0.34445 + 5 C 1 0.14276 -0.15110 -0.33873 -0.07206 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.08033 -0.08168 0.22629 -0.14984 + 6 C 1 0.26252 0.13923 0.33872 -0.35832 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.22346 0.08167 -0.31327 -0.34446 + 7 C 1 0.03164 -0.13923 0.08404 0.07206 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12108 0.02195 0.31327 0.14985 + 8 C 1 0.15829 0.15110 -0.08404 0.35832 === DISTRIBUTION === - 1(Si ) 0.0725 2(Si ) 0.1500 3(Si ) 0.1238 4(Si ) 0.0585 - 5(C ) 0.1703 6(C ) 0.0803 7(C ) 0.2235 8(C ) 0.1211 + 1(Si ) 0.1119 2(Si ) 0.0340 3(Si ) 0.0939 4(Si ) 0.1650 + 5(C ) 0.1428 6(C ) 0.2625 7(C ) 0.0316 8(C ) 0.1583 == ANGULAR MOMENTUM POPULATIONS === @@ -10984,41 +11055,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00578 0.00483 -0.07583 -0.00133 + 1 Si 1 0.18248 -0.10110 -0.41138 0.05502 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20183 -0.04118 0.07583 -0.44089 + 2 Si 1 0.18677 -0.09875 0.41138 -0.08820 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00224 0.04118 0.02335 0.00133 + 3 Si 1 0.01516 0.09875 0.04879 -0.05502 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.19495 -0.00483 -0.02336 0.44088 + 4 Si 1 0.02038 0.10110 -0.04879 0.08820 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18338 0.29993 -0.29440 0.08218 + 5 C 1 0.22501 0.23995 -0.08541 0.40018 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.14396 0.23630 0.29440 -0.03811 + 6 C 1 0.07210 -0.19972 0.08541 -0.15783 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.11952 -0.23630 0.23860 -0.08216 + 7 C 1 0.20782 0.19972 0.08826 -0.40018 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.14834 -0.29993 -0.23860 0.03809 + 8 C 1 0.09028 -0.23995 -0.08826 0.15783 === DISTRIBUTION === - 1(Si ) 0.0058 2(Si ) 0.2018 3(Si ) 0.0022 4(Si ) 0.1949 - 5(C ) 0.1834 6(C ) 0.1440 7(C ) 0.1195 8(C ) 0.1483 + 1(Si ) 0.1825 2(Si ) 0.1868 3(Si ) 0.0152 4(Si ) 0.0204 + 5(C ) 0.2250 6(C ) 0.0721 7(C ) 0.2078 8(C ) 0.0903 == ANGULAR MOMENTUM POPULATIONS === @@ -11036,145 +11107,145 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.19183 -0.11098 -0.03710 -0.42206 + 1 Si 1 0.08004 0.06928 -0.03341 0.27226 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00219 0.02712 0.03709 0.00914 + 2 Si 1 0.00941 0.08413 0.03341 -0.03479 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.18862 -0.02711 0.09876 0.42205 + 3 Si 1 0.19527 -0.08414 -0.33773 -0.27226 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.02215 0.11097 -0.09876 -0.00913 + 4 Si 1 0.12007 -0.06928 0.33773 0.03479 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18223 0.21297 0.34516 0.13322 - s - 6 C 0 0.00000 -0.00001 - px pz py - 6 C 1 0.20292 0.28774 -0.34515 -0.03152 - s - 7 C 0 0.00000 0.00000 - px pz py - 7 C 1 0.13212 -0.28774 -0.17771 -0.13321 - s - 8 C 0 0.00000 -0.00000 - px pz py - 8 C 1 0.07793 -0.21297 0.17771 0.03153 - - -=== DISTRIBUTION === - - 1(Si ) 0.1918 2(Si ) 0.0022 3(Si ) 0.1886 4(Si ) 0.0222 - 5(C ) 0.1822 6(C ) 0.2029 7(C ) 0.1321 8(C ) 0.0779 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13386E+01 E= 0.24206E+00 ( 6.587eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.13599 0.28885 0.17211 -0.15143 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.04812 -0.13368 -0.17209 -0.02509 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.08872 0.13367 -0.21891 0.15143 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.13198 -0.28885 0.21889 0.02509 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.16023 0.13539 -0.17958 -0.33114 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.05888 0.07865 0.17957 0.14298 - s - 7 C 0 0.00000 0.00000 - px pz py - 7 C 1 0.22658 -0.07865 -0.33278 0.33115 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.14951 -0.13540 0.33278 -0.14298 - - -=== DISTRIBUTION === - - 1(Si ) 0.1360 2(Si ) 0.0481 3(Si ) 0.0887 4(Si ) 0.1320 - 5(C ) 0.1602 6(C ) 0.0589 7(C ) 0.2266 8(C ) 0.1495 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13386E+01 E= 0.24206E+00 ( 6.587eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.12607 0.17501 -0.30697 -0.03480 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.15221 0.23945 0.30697 0.02528 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.07690 -0.23946 -0.13547 0.03480 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.04961 -0.17499 0.13548 -0.02528 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.10249 0.27402 0.07551 -0.14730 + 5 C 1 0.11498 0.08105 -0.17716 -0.27753 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20081 -0.26248 -0.07551 -0.35526 + 6 C 1 0.17592 -0.36900 0.17716 0.09150 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.09060 0.26248 0.00265 0.14730 + 7 C 1 0.25128 0.36900 0.19518 0.27753 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.20131 -0.27403 -0.00265 0.35526 + 8 C 1 0.05303 -0.08104 -0.19518 -0.09150 === DISTRIBUTION === - 1(Si ) 0.1261 2(Si ) 0.1522 3(Si ) 0.0769 4(Si ) 0.0496 - 5(C ) 0.1025 6(C ) 0.2008 7(C ) 0.0906 8(C ) 0.2013 + 1(Si ) 0.0800 2(Si ) 0.0094 3(Si ) 0.1953 4(Si ) 0.1201 + 5(C ) 0.1150 6(C ) 0.1759 7(C ) 0.2513 8(C ) 0.0530 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13386E+01 E= 0.24207E+00 ( 6.587eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.16146 -0.29249 0.16663 0.21940 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.05963 -0.08539 -0.16663 -0.15675 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.06451 0.08539 0.09527 -0.21940 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.11920 0.29249 -0.09527 0.15676 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.08376 -0.19677 -0.10250 0.18584 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.09929 0.12081 0.10250 0.27238 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.17419 -0.12081 0.35363 -0.18584 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.23796 0.19678 -0.35363 -0.27238 + + +=== DISTRIBUTION === + + 1(Si ) 0.1615 2(Si ) 0.0596 3(Si ) 0.0645 4(Si ) 0.1192 + 5(C ) 0.0838 6(C ) 0.0993 7(C ) 0.1742 8(C ) 0.2380 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13386E+01 E= 0.24207E+00 ( 6.587eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.03497 -0.11400 -0.06231 0.13452 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.15311 0.28370 0.06231 0.26219 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.11677 -0.28370 0.13488 -0.13452 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.09993 0.11400 -0.13488 -0.26219 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18270 -0.28453 0.31853 0.01667 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18957 -0.19652 -0.31853 -0.22245 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.06570 0.19652 0.16372 -0.01667 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.15724 0.28453 -0.16372 0.22245 + + +=== DISTRIBUTION === + + 1(Si ) 0.0350 2(Si ) 0.1531 3(Si ) 0.1168 4(Si ) 0.0999 + 5(C ) 0.1827 6(C ) 0.1896 7(C ) 0.0657 8(C ) 0.1572 == ANGULAR MOMENTUM POPULATIONS === @@ -11190,42 +11261,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00178 0.04220 + 1 Si 0 0.01296 0.11386 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 2 Si 0 0.06534 0.25561 + 2 Si 0 0.00637 -0.07981 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00002 + 2 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 3 Si 0 0.01520 0.12330 + 3 Si 0 0.10837 0.32920 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00002 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 4 Si 0 0.17734 -0.42111 + 4 Si 0 0.13195 -0.36325 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18509 -0.31991 0.25144 0.13974 + 5 C 1 0.18509 -0.21055 0.02875 0.37407 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18508 0.31990 0.25144 -0.13973 + 6 C 1 0.18509 0.21055 0.02875 -0.37407 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18509 0.31991 -0.25144 0.13974 + 7 C 1 0.18509 0.21055 -0.02875 0.37407 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18508 -0.31990 -0.25144 -0.13973 + 8 C 1 0.18509 -0.21055 -0.02875 -0.37407 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.0653 3(Si ) 0.0152 4(Si ) 0.1773 + 1(Si ) 0.0130 2(Si ) 0.0064 3(Si ) 0.1084 4(Si ) 0.1320 5(C ) 0.1851 6(C ) 0.1851 7(C ) 0.1851 8(C ) 0.1851 @@ -11242,42 +11313,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00178 0.04223 + 1 Si 0 0.06835 -0.26145 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00001 + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 2 Si 0 0.10947 -0.33087 + 2 Si 0 0.16578 0.40716 px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00003 + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 3 Si 0 0.14088 0.37534 + 3 Si 0 0.00018 0.01348 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 4 Si 0 0.00752 -0.08670 + 4 Si 0 0.02534 -0.15919 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00003 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18508 -0.03755 -0.24369 0.35254 + 5 C 1 0.18509 -0.35514 0.12302 -0.20935 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18509 0.03754 -0.24370 -0.35255 + 6 C 1 0.18509 0.35514 0.12302 0.20935 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18508 0.03755 0.24369 0.35254 + 7 C 1 0.18509 0.35514 -0.12302 -0.20935 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18509 -0.03754 0.24370 -0.35255 + 8 C 1 0.18509 -0.35514 -0.12302 0.20935 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1095 3(Si ) 0.1409 4(Si ) 0.0075 + 1(Si ) 0.0684 2(Si ) 0.1658 3(Si ) 0.0002 4(Si ) 0.0253 5(C ) 0.1851 6(C ) 0.1851 7(C ) 0.1851 8(C ) 0.1851 @@ -11294,42 +11365,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19118 0.43724 + 1 Si 0 0.11342 -0.33678 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 2 Si 0 0.01993 -0.14118 + 2 Si 0 0.02259 -0.15031 px pz py - 2 Si 1 0.00000 0.00000 -0.00000 0.00002 + 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 3 Si 0 0.03866 -0.19661 + 3 Si 0 0.08619 0.29358 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.00989 -0.09944 + 4 Si 0 0.03745 0.19352 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00002 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18508 0.28519 0.24996 0.20315 + 5 C 1 0.18509 -0.12096 -0.41125 -0.03648 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18509 -0.28520 0.24995 -0.20316 + 6 C 1 0.18509 0.12096 -0.41125 0.03648 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18509 -0.28519 -0.24996 0.20315 + 7 C 1 0.18509 0.12096 0.41125 -0.03648 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18509 0.28520 -0.24995 -0.20316 + 8 C 1 0.18509 -0.12096 0.41125 0.03648 === DISTRIBUTION === - 1(Si ) 0.1912 2(Si ) 0.0199 3(Si ) 0.0387 4(Si ) 0.0099 + 1(Si ) 0.1134 2(Si ) 0.0226 3(Si ) 0.0862 4(Si ) 0.0374 5(C ) 0.1851 6(C ) 0.1851 7(C ) 0.1851 8(C ) 0.1851 @@ -11342,151 +11413,151 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14766E-01 ( -0.402eV) +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14765E-01 ( -0.402eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17298 0.32730 0.22064 0.13102 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17298 -0.32730 0.22064 -0.13102 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17298 -0.32730 -0.22064 0.13102 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17298 0.32730 -0.22064 -0.13102 + s + 5 C 0 0.20527 -0.45307 + px pz py + 5 C 1 0.00000 0.00000 -0.00000 -0.00000 + s + 6 C 0 0.02515 0.15860 + px pz py + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 7 C 0 0.07741 0.27822 + px pz py + 7 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 8 C 0 0.00026 0.01625 + px pz py + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 + 5(C ) 0.2053 6(C ) 0.0252 7(C ) 0.0774 8(C ) 0.0003 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3081 0.6919 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14765E-01 ( -0.402eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17298 0.02603 0.18270 -0.37272 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17298 -0.02603 0.18270 0.37272 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.17297 -0.02603 -0.18270 -0.37272 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17298 0.02603 -0.18270 0.37272 + s + 5 C 0 0.01197 0.10943 + px pz py + 5 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 6 C 0 0.12479 -0.35326 + px pz py + 6 C 1 0.00000 -0.00000 0.00000 0.00000 + s + 7 C 0 0.15055 0.38800 + px pz py + 7 C 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 8 C 0 0.02079 -0.14417 + px pz py + 8 C 1 0.00000 0.00000 0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 + 5(C ) 0.0120 6(C ) 0.1248 7(C ) 0.1505 8(C ) 0.0208 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3081 0.6919 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14765E-01 ( -0.402eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17298 0.31100 0.26594 0.07434 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.17298 -0.31101 0.26595 -0.07434 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.17297 -0.31100 -0.26594 0.07434 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.17297 0.31100 -0.26594 -0.07434 - s - 5 C 0 0.18888 -0.43460 - px pz py - 5 C 1 0.00000 0.00001 -0.00001 0.00001 - s - 6 C 0 0.00635 0.07968 - px pz py - 6 C 1 0.00000 -0.00001 0.00001 0.00000 - s - 7 C 0 0.11249 0.33539 - px pz py - 7 C 1 0.00000 0.00001 -0.00001 -0.00000 - s - 8 C 0 0.00038 0.01954 - px pz py - 8 C 1 0.00000 -0.00000 0.00001 0.00000 - - -=== DISTRIBUTION === - - 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 - 5(C ) 0.1889 6(C ) 0.0063 7(C ) 0.1125 8(C ) 0.0004 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3081 0.6919 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14766E-01 ( -0.402eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17297 -0.06900 0.18325 -0.36692 + 1 Si 1 0.17298 0.25528 -0.30152 -0.12997 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17297 0.06899 0.18325 0.36692 + 2 Si 1 0.17298 -0.25528 -0.30152 0.12997 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17298 0.06900 -0.18325 -0.36693 + 3 Si 1 0.17298 -0.25528 0.30152 -0.12997 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17298 -0.06900 -0.18325 0.36692 + 4 Si 1 0.17298 0.25528 0.30152 0.12997 s - 5 C 0 0.02843 0.16861 + 5 C 0 0.01383 0.11758 px pz py - 5 C 1 0.00000 0.00000 -0.00001 -0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.17071 -0.41318 + 6 C 0 0.08113 0.28483 px pz py - 6 C 1 0.00000 0.00000 0.00001 -0.00001 + 6 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 7 C 0 0.10310 0.32109 + 7 C 0 0.00312 0.05587 px pz py - 7 C 1 0.00000 -0.00000 0.00000 -0.00001 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s - 8 C 0 0.00586 -0.07652 + 8 C 0 0.21002 -0.45828 px pz py - 8 C 1 0.00000 0.00001 0.00001 -0.00001 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 - 5(C ) 0.0284 6(C ) 0.1707 7(C ) 0.1031 8(C ) 0.0059 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3081 0.6919 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14766E-01 ( -0.402eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17297 0.26738 -0.26204 -0.18115 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.17297 -0.26738 -0.26204 0.18115 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.17298 -0.26738 0.26205 -0.18115 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17298 0.26738 0.26205 0.18115 - s - 5 C 0 0.01376 0.11732 - px pz py - 5 C 1 0.00000 0.00000 0.00000 -0.00000 - s - 6 C 0 0.05401 0.23240 - px pz py - 6 C 1 0.00000 -0.00001 -0.00002 0.00000 - s - 7 C 0 0.01549 0.12444 - px pz py - 7 C 1 0.00000 0.00001 0.00001 -0.00001 - s - 8 C 0 0.22484 -0.47417 - px pz py - 8 C 1 0.00000 -0.00000 -0.00002 -0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 - 5(C ) 0.0138 6(C ) 0.0540 7(C ) 0.0155 8(C ) 0.2248 + 5(C ) 0.0138 6(C ) 0.0811 7(C ) 0.0031 8(C ) 0.2100 == ANGULAR MOMENTUM POPULATIONS === @@ -11502,13 +11573,13 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.15185 -0.38968 + 1 Si 0 0.15186 -0.38969 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 2 Si 0 0.15186 -0.38969 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 s 3 Si 0 0.15186 -0.38969 px pz py @@ -11520,7 +11591,7 @@ NO ATOM L POPULATION s 5 C 0 0.09814 -0.31328 px pz py - 5 C 1 0.00000 0.00000 0.00000 0.00000 + 5 C 1 0.00000 0.00000 -0.00000 -0.00000 s 6 C 0 0.09814 -0.31328 px pz py @@ -11528,11 +11599,11 @@ NO ATOM L POPULATION s 7 C 0 0.09814 -0.31328 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 0.00000 s 8 C 0 0.09814 -0.31328 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === @@ -11545,30 +11616,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f 1 Si UP 1.51254 0.34660 1.16594 1 Si DOWN 1.51254 0.34660 1.16594 - 2 Si UP 1.51255 0.34660 1.16595 - 2 Si DOWN 1.51255 0.34660 1.16595 - 3 Si UP 1.51255 0.34660 1.16595 - 3 Si DOWN 1.51255 0.34660 1.16595 - 4 Si UP 1.51255 0.34660 1.16595 - 4 Si DOWN 1.51255 0.34660 1.16595 - 5 C UP 2.48745 0.32922 2.15823 - 5 C DOWN 2.48745 0.32922 2.15823 - 6 C UP 2.48745 0.32922 2.15823 - 6 C DOWN 2.48745 0.32922 2.15823 - 7 C UP 2.48745 0.32922 2.15823 - 7 C DOWN 2.48745 0.32922 2.15823 - 8 C UP 2.48745 0.32922 2.15823 - 8 C DOWN 2.48745 0.32922 2.15823 + 2 Si UP 1.51254 0.34660 1.16594 + 2 Si DOWN 1.51254 0.34660 1.16594 + 3 Si UP 1.51254 0.34660 1.16594 + 3 Si DOWN 1.51254 0.34660 1.16594 + 4 Si UP 1.51254 0.34660 1.16594 + 4 Si DOWN 1.51254 0.34660 1.16594 + 5 C UP 2.48746 0.32922 2.15824 + 5 C DOWN 2.48746 0.32922 2.15824 + 6 C UP 2.48746 0.32922 2.15824 + 6 C DOWN 2.48746 0.32922 2.15824 + 7 C UP 2.48746 0.32922 2.15824 + 7 C DOWN 2.48746 0.32922 2.15824 + 8 C UP 2.48746 0.32922 2.15824 + 8 C DOWN 2.48746 0.32922 2.15824 @@ -11578,7 +11649,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.90% 83.10% 0.00% 0.00% UP 16.90% 83.10% 0.00% 0.00% TOTAL 16.90% 83.10% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -11587,72 +11658,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.742 4.000 1.258 - 2 Si -2.743 4.000 1.257 - 3 Si -2.741 4.000 1.259 - 4 Si -2.741 4.000 1.259 - 5 C -5.254 4.000 -1.254 - 6 C -5.259 4.000 -1.259 - 7 C -5.260 4.000 -1.260 - 8 C -5.260 4.000 -1.260 + 1 Si -2.590 4.000 1.410 + 2 Si -2.590 4.000 1.410 + 3 Si -2.590 4.000 1.410 + 4 Si -2.590 4.000 1.410 + 5 C -5.410 4.000 -1.410 + 6 C -5.410 4.000 -1.410 + 7 C -5.410 4.000 -1.410 + 8 C -5.410 4.000 -1.410 Total Q -32.000 32.000 -0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.379 6.400 -6.763 - 2 Si 4.000 -2.389 6.418 -6.772 - 3 Si 4.000 -2.365 6.374 -6.751 - 4 Si 4.000 -2.350 6.348 -6.738 - 5 C 4.000 0.133 0.563 -5.951 - 6 C 4.000 0.062 0.696 -6.017 - 7 C 4.000 0.059 0.702 -6.020 - 8 C 4.000 0.058 0.702 -6.020 + 1 Si 4.000 2.151 -1.368 -3.374 + 2 Si 4.000 2.151 -1.368 -3.374 + 3 Si 4.000 2.151 -1.368 -3.374 + 4 Si 4.000 2.151 -1.368 -3.374 + 5 C 4.000 1.984 -2.333 -5.061 + 6 C 4.000 1.984 -2.333 -5.061 + 7 C 4.000 1.984 -2.333 -5.061 + 8 C 4.000 1.984 -2.333 -5.061 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) - (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00001 -0.00000 ) - 2 Si Atomic Electric Field =( 0.00000 0.00001 0.00000 ) - (ion) =( -0.00000 -0.00002 -0.00000 ) - (electronic) =( 0.00000 0.00003 0.00000 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) (ion) =( 0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00000 0.00001 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00001 -0.00000 ) - (ion) =( -0.00000 0.00002 0.00000 ) - (electronic) =( 0.00000 -0.00003 -0.00000 ) - 5 C Atomic Electric Field =( -0.00001 -0.00003 -0.00002 ) - (ion) =( 0.00000 0.00001 0.00001 ) - (electronic) =( -0.00001 -0.00004 -0.00003 ) - 6 C Atomic Electric Field =( 0.00001 0.00003 -0.00002 ) - (ion) =( -0.00001 -0.00001 0.00001 ) - (electronic) =( 0.00001 0.00004 -0.00002 ) - 7 C Atomic Electric Field =( 0.00001 -0.00003 0.00002 ) - (ion) =( -0.00000 0.00001 -0.00001 ) - (electronic) =( 0.00001 -0.00004 0.00003 ) - 8 C Atomic Electric Field =( -0.00001 0.00003 0.00002 ) - (ion) =( 0.00000 -0.00001 -0.00001 ) - (electronic) =( -0.00001 0.00004 0.00002 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 8 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -11660,35 +11731,40 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.483806E+00 - main loop : 0.449862E+00 - epilogue : 0.297841E+00 - total : 0.123151E+01 - cputime/step: 0.124962E-01 ( 36 evalulations, 16 linesearches) + prologue : 0.136532E+00 + main loop : 0.328784E+01 + epilogue : 0.186568E+00 + total : 0.361094E+01 + cputime/step: 0.574797E-02 ( 572 evalulations, 82 linesearches) Time spent doing total step percent - total time : 0.123231E+01 0.342308E-01 100.0 % - i/o time : 0.378399E+00 0.105111E-01 30.7 % - FFTs : 0.128324E-01 0.356455E-03 1.0 % - dot products : 0.456728E-01 0.126869E-02 3.7 % - geodesic : 0.839035E-01 0.233065E-02 6.8 % - ffm_dgemm : 0.101235E-01 0.281209E-03 0.8 % - fmf_dgemm : 0.684525E-01 0.190146E-02 5.6 % - m_diagonalize : 0.171446E-02 0.476238E-04 0.1 % - exchange correlation : 0.284083E-01 0.789119E-03 2.3 % - local pseudopotentials : 0.951290E-04 0.264247E-05 0.0 % - non-local pseudopotentials : 0.804086E-01 0.223357E-02 6.5 % - hartree potentials : 0.104996E-02 0.291655E-04 0.1 % - ion-ion interaction : 0.102232E+00 0.283978E-02 8.3 % - structure factors : 0.250156E-01 0.694876E-03 2.0 % - phase factors : 0.181188E-04 0.503300E-06 0.0 % - masking and packing : 0.267779E-01 0.743830E-03 2.2 % - queue fft : 0.111507E+00 0.309742E-02 9.0 % - queue fft (serial) : 0.767235E-01 0.213121E-02 6.2 % - queue fft (message passing): 0.311695E-01 0.865820E-03 2.5 % - - >>> JOB COMPLETED AT Fri May 17 10:59:28 2013 <<< + total time : 0.361307E+01 0.631656E-02 100.0 % + i/o time : 0.128132E+00 0.224008E-03 3.5 % + FFTs : 0.170485E+00 0.298051E-03 4.7 % + dot products : 0.250089E+00 0.437219E-03 6.9 % + geodesic : 0.355634E+00 0.621739E-03 9.8 % + ffm_dgemm : 0.160140E-01 0.279965E-04 0.4 % + fmf_dgemm : 0.865546E-01 0.151319E-03 2.4 % + mmm_dgemm : 0.297627E-02 0.520328E-05 0.1 % + m_diagonalize : 0.643866E-02 0.112564E-04 0.2 % + exchange correlation : 0.156776E+00 0.274085E-03 4.3 % + local pseudopotentials : 0.500560E-04 0.875105E-07 0.0 % + non-local pseudopotentials : 0.206727E+00 0.361410E-03 5.7 % + hartree potentials : 0.987117E-02 0.172573E-04 0.3 % + ion-ion interaction : 0.454130E-01 0.793934E-04 1.3 % + structure factors : 0.347669E-01 0.607814E-04 1.0 % + phase factors : 0.191610E-04 0.334983E-07 0.0 % + masking and packing : 0.603281E+00 0.105469E-02 16.7 % + queue fft : 0.213454E+01 0.373170E-02 59.1 % + queue fft (serial) : 0.460574E+00 0.805200E-03 12.7 % + queue fft (message passing): 0.164972E+01 0.288413E-02 45.7 % + non-local psp FFM : 0.131226E+00 0.229416E-03 3.6 % + non-local psp FMF : 0.485392E-01 0.848587E-04 1.3 % + non-local psp FFM A : 0.914405E-02 0.159861E-04 0.3 % + non-local psp FFM B : 0.992445E-01 0.173504E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:49 2023 <<< Line search: step= 1.00 grad=-3.3D-05 hess= 2.5D-06 energy= -38.356765 mode=restrict new step= 4.00 predicted energy= -38.356826 @@ -11696,54 +11772,54 @@ Time spent doing total step percent -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.09041098 4.09039626 4.09039736 - 2 Si 14.0000 0.00000616 0.00010274 4.09042450 - 3 Si 14.0000 8.18081922 4.09043267 8.18082458 - 4 Si 14.0000 4.09041431 8.18072626 8.18082205 - 5 C 6.0000 6.13568414 6.13562803 6.13551628 - 6 C 6.0000 2.04528453 2.04521300 6.13573530 - 7 C 6.0000 2.04512030 6.13564681 2.04528946 - 8 C 6.0000 6.13556298 2.04518009 2.04509643 - + 1 Si 14.0000 4.09040851 4.09041228 4.09038580 + 2 Si 14.0000 0.00000225 0.00001096 4.09044087 + 3 Si 14.0000 8.18082177 4.09041172 0.00000840 + 4 Si 14.0000 4.09041648 8.18081214 8.18081846 + 5 C 6.0000 6.13561132 6.13558650 6.13560692 + 6 C 6.0000 2.04523435 2.04523212 6.13563553 + 7 C 6.0000 2.04518037 6.13564744 2.04521485 + 8 C 6.0000 6.13562623 2.04517688 2.04520486 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.181 -0.000 0.000 > - a2=< -0.000 8.181 0.000 > - a3=< 0.000 0.000 8.181 > + + a1=< 8.181 0.000 -0.000 > + a2=< 0.000 8.181 0.000 > + a3=< -0.000 0.000 8.181 > a= 8.181 b= 8.181 c= 8.181 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 547.5 - + reciprocal lattice vectors in a.u. - - b1=< 0.768 0.000 -0.000 > - b2=< 0.000 0.768 -0.000 > - b3=< -0.000 -0.000 0.768 > - + + b1=< 0.768 -0.000 0.000 > + b2=< -0.000 0.768 -0.000 > + b3=< 0.000 -0.000 0.768 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -11754,13 +11830,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:28 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:49 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -11774,18 +11852,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -11801,7 +11872,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -11809,36 +11880,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.181 -0.000 0.000 > - a2=< -0.000 8.181 0.000 > - a3=< 0.000 0.000 8.181 > - reciprocal: b1=< 0.768 0.000 -0.000 > - b2=< 0.000 0.768 -0.000 > - b3=< -0.000 -0.000 0.768 > + lattice: a1=< 8.181 0.000 -0.000 > + a2=< 0.000 8.181 0.000 > + a3=< -0.000 0.000 8.181 > + reciprocal: b1=< 0.768 -0.000 0.000 > + b2=< -0.000 0.768 -0.000 > + b3=< 0.000 -0.000 0.768 > lattice: a= 8.181 b= 8.181 c= 8.181 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 547.5 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07497729) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -11849,107 +11920,118 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:28 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:49 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835682569E+02 -0.12471E-06 0.49900E-05 - 20 -0.3835682587E+02 -0.32330E-08 0.21206E-08 - 30 -0.3835682588E+02 -0.92563E-09 0.85548E-10 + 10 -0.3835682536E+02 -0.19532E-06 0.51833E-05 + 20 -0.3835682568E+02 -0.35527E-14 0.11779E-07 + 30 -0.3835682587E+02 -0.12292E-08 0.37020E-08 + - 10 steepest descent iterations performed + 40 -0.3835682590E+02 0.17764E-14 0.18558E-08 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 50 -0.3835682591E+02 -0.58854E-10 0.98641E-09 + - 10 steepest descent iterations performed + 60 -0.3835682591E+02 0.00000E+00 0.14904E-10 + 70 -0.3835682591E+02 -0.12040E-10 0.66119E-10 + - 10 steepest descent iterations performed + 80 -0.3835682591E+02 -0.35030E-11 0.26028E-10 + 90 -0.3835682591E+02 -0.49525E-11 0.10770E-10 + - 10 steepest descent iterations performed + 100 -0.3835682591E+02 -0.35527E-14 0.20687E-11 + 110 -0.3835682591E+02 -0.10854E-11 0.51551E-11 + - 10 steepest descent iterations performed + 120 -0.3835682591E+02 -0.62172E-12 0.11098E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:29 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:53 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835682588E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5030959436E+01 ( 0.31443E+00/electron) - hartree energy : 0.5029080819E+01 ( 0.31432E+00/electron) - exc-corr energy : -0.1231621167E+02 ( -0.76976E+00/electron) - ion-ion energy : -0.4214184898E+02 ( -0.52677E+01/ion) + total energy : -0.3835682591E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5030969241E+01 ( 0.31444E+00/electron) + hartree energy : 0.5029081142E+01 ( 0.31432E+00/electron) + exc-corr energy : -0.1231621490E+02 ( -0.76976E+00/electron) + ion-ion energy : -0.4214185951E+02 ( -0.52677E+01/ion) - kinetic (planewave) : 0.2429622177E+02 ( 0.15185E+01/electron) - V_local (planewave) : -0.1581933580E+02 ( -0.98871E+00/electron) - V_nl (planewave) : 0.2595267974E+01 ( 0.16220E+00/electron) - V_Coul (planewave) : 0.1005816164E+02 ( 0.62864E+00/electron) - V_xc. (planewave) : -0.1609935615E+02 ( -0.10062E+01/electron) - Virial Coefficient : -0.7929324369E+00 + kinetic (planewave) : 0.2429622672E+02 ( 0.15185E+01/electron) + V_local (planewave) : -0.1581933259E+02 ( -0.98871E+00/electron) + V_nl (planewave) : 0.2595273226E+01 ( 0.16220E+00/electron) + V_Coul (planewave) : 0.1005816228E+02 ( 0.62864E+00/electron) + V_xc. (planewave) : -0.1609936040E+02 ( -0.10062E+01/electron) + Virial Coefficient : -0.7929320755E+00 orbital energies: - 0.3681012E+00 ( 10.017eV) - 0.3681010E+00 ( 10.017eV) - 0.3681007E+00 ( 10.017eV) - 0.2432704E+00 ( 6.620eV) - 0.2432697E+00 ( 6.620eV) - 0.2432684E+00 ( 6.620eV) - 0.2432674E+00 ( 6.620eV) - 0.2432663E+00 ( 6.620eV) - 0.2432655E+00 ( 6.620eV) - 0.6787819E-01 ( 1.847eV) - 0.6787702E-01 ( 1.847eV) - 0.6787646E-01 ( 1.847eV) - -0.1368375E-01 ( -0.372eV) - -0.1368375E-01 ( -0.372eV) - -0.1368375E-01 ( -0.372eV) - -0.2110111E+00 ( -5.742eV) + 0.3681014E+00 ( 10.017eV) + 0.3681013E+00 ( 10.017eV) + 0.3681011E+00 ( 10.017eV) + 0.2432691E+00 ( 6.620eV) + 0.2432687E+00 ( 6.620eV) + 0.2432683E+00 ( 6.620eV) + 0.2432682E+00 ( 6.620eV) + 0.2432677E+00 ( 6.620eV) + 0.2432675E+00 ( 6.620eV) + 0.6787758E-01 ( 1.847eV) + 0.6787757E-01 ( 1.847eV) + 0.6787754E-01 ( 1.847eV) + -0.1368347E-01 ( -0.372eV) + -0.1368349E-01 ( -0.372eV) + -0.1368352E-01 ( -0.372eV) + -0.2110110E+00 ( -5.742eV) - Total PSPW energy : -0.3835682588E+02 + Total PSPW energy : -0.3835682591E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, -0.0000 ) -spin down ( 0.0000, 0.0000, -0.0000 ) - total ( 0.0000, 0.0000, -0.0000 ) -ionic ( 0.0000, 0.0000, -0.0000 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, -0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +spin up ( 0.0000, -0.0000, 0.0000 ) +spin down ( 0.0000, -0.0000, 0.0000 ) + total ( 0.0000, -0.0000, 0.0000 ) +ionic ( 0.0000, 1.0226, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0000, -0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +mu = ( 0.0000, 32.7233, -0.0000 ) au +|mu| = 32.7233 au, 83.1695 Debye -Translation force removed: ( -0.00000 -0.00000 0.00000) +Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 Si ( -0.00000 -0.00002 -0.00000 ) - 3 Si ( 0.00000 -0.00000 -0.00000 ) - 4 Si ( -0.00000 0.00002 -0.00000 ) - 5 C ( -0.00003 -0.00001 0.00004 ) - 6 C ( -0.00004 0.00000 -0.00006 ) - 7 C ( 0.00004 -0.00002 -0.00004 ) - 8 C ( 0.00003 0.00002 0.00006 ) - C.O.M. ( -0.00000 0.00000 -0.00000 ) + 1 Si ( 0.000001 -0.000000 0.000005 ) + 2 Si ( -0.000000 -0.000002 -0.000003 ) + 3 Si ( 0.000001 -0.000000 -0.000000 ) + 4 Si ( -0.000000 0.000001 0.000002 ) + 5 C ( 0.000002 0.000010 0.000003 ) + 6 C ( -0.000009 -0.000008 -0.000006 ) + 7 C ( 0.000008 -0.000009 -0.000003 ) + 8 C ( -0.000003 0.000010 0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.127957E-03 - |F|/nion = 0.159946E-04 - max|Fatom|= 0.703823E-04 ( 0.004eV/Angstrom) + |F| = 0.245344E-04 + |F|/nion = 0.306679E-05 + max|Fatom|= 0.132878E-04 ( 0.001eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -11959,69 +12041,71 @@ Translation force removed: ( -0.00000 -0.00000 0.00000) ============= total gradient ============== - S = ( 0.00151 -0.00000 0.00000 ) - ( -0.00000 0.00151 0.00000 ) - ( 0.00000 0.00000 0.00151 ) + S = ( 0.00151 0.00000 -0.00000 ) + ( 0.00000 0.00151 0.00000 ) + ( -0.00000 0.00000 0.00151 ) =================================================== - |S| = 0.26084E-02 + |S| = 0.26075E-02 pressure = 0.151E-02 au = 0.443E+00 Mbar = 0.443E+02 GPa = 0.437E+06 atm - + dE/da = 0.00151 dE/db = 0.00151 dE/dc = 0.00151 dE/dalpha = -0.00000 - dE/dbeta = -0.00000 - dE/dgamma = 0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + dE/dbeta = 0.00000 + dE/dgamma = -0.00000 + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si 2.164551 2.164544 2.164544 -Si 0.000003 0.000054 -2.164546 -Si -0.000003 -2.164541 -0.000000 -Si -2.164551 -0.000052 -0.000001 -C -1.082241 -1.082271 -1.082330 -C 1.082317 1.082280 -1.082214 -C 1.082231 -1.082261 1.082320 -C -1.082305 1.082262 1.082218 + + 8 + +Si 2.164550 2.164552 2.164538 +Si 0.000002 0.000005 -2.164536 +Si -0.000000 2.164551 0.000005 +Si -2.164549 -0.000007 -0.000002 +C -1.082279 -1.082293 -1.082281 +C 1.082291 1.082289 -1.082266 +C 1.082262 -1.082260 1.082280 +C -1.082271 1.082260 1.082276 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -12037,37 +12121,37 @@ C -1.082305 1.082262 1.082218 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01321 0.08329 0.06948 -0.03796 + 1 Si 1 0.01321 0.08403 -0.01496 0.07696 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01321 0.08332 0.06951 -0.03795 + 2 Si 1 0.01321 0.08403 -0.01496 0.07696 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01321 0.08331 0.06949 -0.03795 + 3 Si 1 0.01321 0.08402 -0.01495 0.07697 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01320 0.08326 0.06945 -0.03795 + 4 Si 1 0.01321 0.08404 -0.01496 0.07695 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23680 -0.35271 -0.29422 0.16071 + 5 C 1 0.23679 -0.35580 0.06333 -0.32586 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23678 -0.35270 -0.29421 0.16070 + 6 C 1 0.23679 -0.35581 0.06333 -0.32586 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23680 -0.35270 -0.29423 0.16071 + 7 C 1 0.23679 -0.35581 0.06333 -0.32586 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23680 -0.35271 -0.29422 0.16072 + 8 C 1 0.23679 -0.35581 0.06333 -0.32586 === DISTRIBUTION === @@ -12091,35 +12175,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01321 -0.00692 0.06126 0.09698 + 1 Si 1 0.01321 -0.02273 0.10331 0.04491 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01321 -0.00688 0.06125 0.09699 + 2 Si 1 0.01321 -0.02274 0.10331 0.04491 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01320 -0.00690 0.06126 0.09697 + 3 Si 1 0.01321 -0.02275 0.10331 0.04491 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01321 -0.00694 0.06126 0.09699 + 4 Si 1 0.01321 -0.02273 0.10331 0.04491 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23680 0.02928 -0.25941 -0.41067 + 5 C 1 0.23679 0.09630 -0.43745 -0.19015 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23680 0.02924 -0.25941 -0.41067 + 6 C 1 0.23679 0.09628 -0.43745 -0.19016 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23678 0.02925 -0.25939 -0.41066 + 7 C 1 0.23679 0.09628 -0.43745 -0.19015 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23679 0.02929 -0.25939 -0.41067 + 8 C 1 0.23679 0.09630 -0.43745 -0.19016 === DISTRIBUTION === @@ -12143,35 +12227,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01321 0.07888 -0.06801 0.04858 + 1 Si 1 0.01321 0.07503 0.04806 -0.07258 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01320 0.07885 -0.06798 0.04859 + 2 Si 1 0.01321 0.07503 0.04806 -0.07258 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01321 0.07886 -0.06802 0.04858 + 3 Si 1 0.01321 0.07504 0.04807 -0.07257 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01321 0.07889 -0.06804 0.04858 + 4 Si 1 0.01321 0.07502 0.04807 -0.07259 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23678 -0.33396 0.28799 -0.20570 + 5 C 1 0.23679 -0.31768 -0.20352 0.30733 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23680 -0.33398 0.28799 -0.20571 + 6 C 1 0.23679 -0.31769 -0.20352 0.30732 s - 7 C 0 0.00000 -0.00003 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23680 -0.33397 0.28800 -0.20572 + 7 C 1 0.23680 -0.31769 -0.20352 0.30733 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23679 -0.33396 0.28800 -0.20571 + 8 C 1 0.23679 -0.31768 -0.20352 0.30732 === DISTRIBUTION === @@ -12195,41 +12279,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.11264 0.18365 -0.27860 -0.03600 + 1 Si 1 0.11470 -0.22944 -0.10073 0.22784 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.14018 0.24884 0.27860 0.02538 + 2 Si 1 0.08924 0.20370 0.10073 0.19391 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09033 -0.24884 -0.16466 0.03599 + 3 Si 1 0.10193 -0.20369 0.09232 -0.22785 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.06149 -0.18366 0.16466 -0.02537 + 4 Si 1 0.09877 0.22944 -0.09232 -0.19391 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.11900 0.27528 0.07676 -0.19320 + 5 C 1 0.13907 -0.25069 0.24211 0.13270 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18457 -0.26239 -0.07676 -0.33141 + 6 C 1 0.13698 -0.26090 -0.24211 -0.10147 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.10618 0.26239 0.00232 0.19320 + 7 C 1 0.16592 0.26090 0.28328 -0.13270 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18561 -0.27527 -0.00231 0.33141 + 8 C 1 0.15339 0.25069 -0.28328 0.10147 === DISTRIBUTION === - 1(Si ) 0.1126 2(Si ) 0.1402 3(Si ) 0.0903 4(Si ) 0.0615 - 5(C ) 0.1190 6(C ) 0.1846 7(C ) 0.1062 8(C ) 0.1856 + 1(Si ) 0.1147 2(Si ) 0.0892 3(Si ) 0.1019 4(Si ) 0.0988 + 5(C ) 0.1391 6(C ) 0.1370 7(C ) 0.1659 8(C ) 0.1534 == ANGULAR MOMENTUM POPULATIONS === @@ -12247,41 +12331,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.12160 0.27737 0.18747 -0.09756 + 1 Si 1 0.08795 -0.21274 0.09141 0.18529 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.06186 -0.15874 -0.18749 -0.03882 + 2 Si 1 0.11313 -0.24748 -0.09141 -0.20863 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.08873 0.15875 -0.23241 0.09756 + 3 Si 1 0.10518 0.24748 0.09797 -0.18529 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.13245 -0.27736 0.23241 0.03883 + 4 Si 1 0.09838 0.21274 -0.09797 0.20862 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.17115 0.10996 -0.22887 -0.32661 + 5 C 1 0.15788 -0.10071 -0.25998 0.28310 s 6 C 0 0.00000 -0.00001 px pz py - 6 C 1 0.08885 0.05546 0.22888 0.18272 + 6 C 1 0.15994 0.12901 0.25998 0.27515 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.19982 -0.05547 -0.30012 0.32660 + 7 C 1 0.14425 -0.12902 0.21783 -0.28311 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.13555 -0.10997 0.30012 -0.18272 + 8 C 1 0.13330 0.10071 -0.21784 -0.27515 === DISTRIBUTION === - 1(Si ) 0.1216 2(Si ) 0.0619 3(Si ) 0.0887 4(Si ) 0.1325 - 5(C ) 0.1711 6(C ) 0.0888 7(C ) 0.1998 8(C ) 0.1356 + 1(Si ) 0.0879 2(Si ) 0.1131 3(Si ) 0.1052 4(Si ) 0.0984 + 5(C ) 0.1579 6(C ) 0.1599 7(C ) 0.1442 8(C ) 0.1333 == ANGULAR MOMENTUM POPULATIONS === @@ -12299,41 +12383,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.19534 0.06302 0.01790 0.43709 + 1 Si 1 0.11392 -0.02786 0.31019 -0.13013 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00073 -0.01556 -0.01790 -0.01288 + 2 Si 1 0.12452 -0.00365 -0.31018 0.16820 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.19786 0.01557 -0.08105 -0.43709 + 3 Si 1 0.07704 0.00365 0.24513 0.13013 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01071 -0.06302 0.08105 0.01287 + 4 Si 1 0.08916 0.02786 -0.24513 -0.16820 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.15860 -0.21899 -0.32056 -0.08879 + 5 C 1 0.16820 -0.35989 0.19563 -0.02034 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.19111 -0.29559 0.32056 0.03123 + 6 C 1 0.14011 0.31371 -0.19562 0.05857 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.14599 0.29559 0.22524 0.08880 + 7 C 1 0.12646 -0.31371 -0.16625 0.02034 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.09966 0.21898 -0.22524 -0.03123 + 8 C 1 0.16059 0.35989 0.16625 -0.05857 === DISTRIBUTION === - 1(Si ) 0.1953 2(Si ) 0.0007 3(Si ) 0.1979 4(Si ) 0.0107 - 5(C ) 0.1586 6(C ) 0.1911 7(C ) 0.1460 8(C ) 0.0997 + 1(Si ) 0.1139 2(Si ) 0.1245 3(Si ) 0.0770 4(Si ) 0.0892 + 5(C ) 0.1682 6(C ) 0.1401 7(C ) 0.1265 8(C ) 0.1606 == ANGULAR MOMENTUM POPULATIONS === @@ -12351,41 +12435,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00315 0.00897 0.05513 0.00579 + 1 Si 1 0.08045 -0.05836 0.25753 0.10355 s - 2 Si 0 0.00000 -0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20181 -0.00269 -0.05513 0.44583 + 2 Si 1 0.07426 0.01520 -0.25753 0.08778 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00044 0.00269 -0.01990 -0.00580 + 3 Si 1 0.12489 -0.01520 -0.33754 -0.10356 s - 4 Si 0 0.00000 -0.00002 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.19924 -0.00897 0.01989 -0.44583 + 4 Si 1 0.12504 0.05836 0.33754 -0.08778 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15712 -0.29528 0.25981 -0.04930 + 5 C 1 0.11783 -0.06752 0.03505 -0.33473 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.13301 -0.25254 -0.25981 0.04168 + 6 C 1 0.17814 -0.16457 -0.03504 0.38708 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.14126 0.25254 -0.27395 0.04933 + 7 C 1 0.14206 0.16457 0.05418 0.33473 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.16398 0.29528 0.27395 -0.04170 + 8 C 1 0.15733 0.06751 -0.05419 -0.38708 === DISTRIBUTION === - 1(Si ) 0.0032 2(Si ) 0.2018 3(Si ) 0.0004 4(Si ) 0.1992 - 5(C ) 0.1571 6(C ) 0.1330 7(C ) 0.1413 8(C ) 0.1640 + 1(Si ) 0.0805 2(Si ) 0.0743 3(Si ) 0.1249 4(Si ) 0.1250 + 5(C ) 0.1178 6(C ) 0.1781 7(C ) 0.1421 8(C ) 0.1573 == ANGULAR MOMENTUM POPULATIONS === @@ -12403,41 +12487,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.08939 -0.19641 0.22506 -0.01288 + 1 Si 1 0.11470 0.22303 0.13783 0.21439 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.11675 0.25513 -0.22504 -0.03183 + 2 Si 1 0.09776 0.21199 -0.13783 -0.18390 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.11208 -0.25511 -0.21641 0.01287 + 3 Si 1 0.09976 -0.21199 0.09410 -0.21440 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.08642 0.19642 0.21638 0.03183 + 4 Si 1 0.09242 -0.22302 -0.09410 0.18391 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00001 px pz py - 5 C 1 0.16133 0.02186 0.26236 -0.30334 + 5 C 1 0.17127 -0.15916 -0.24826 -0.29036 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.12376 0.03236 -0.26236 0.23213 + 6 C 1 0.13288 0.12217 0.24826 -0.23731 s 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.17449 -0.03237 0.28535 0.30334 + 7 C 1 0.15440 -0.12218 0.23487 0.29036 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13579 -0.02187 -0.28535 -0.23213 + 8 C 1 0.13681 0.15916 -0.23488 0.23731 === DISTRIBUTION === - 1(Si ) 0.0894 2(Si ) 0.1167 3(Si ) 0.1121 4(Si ) 0.0864 - 5(C ) 0.1613 6(C ) 0.1238 7(C ) 0.1745 8(C ) 0.1358 + 1(Si ) 0.1147 2(Si ) 0.0978 3(Si ) 0.0998 4(Si ) 0.0924 + 5(C ) 0.1713 6(C ) 0.1329 7(C ) 0.1544 8(C ) 0.1368 == ANGULAR MOMENTUM POPULATIONS === @@ -12455,41 +12539,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.08483 0.22143 0.18853 0.01600 + 1 Si 1 0.09523 -0.22470 0.04776 -0.20604 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.08563 0.22329 -0.18854 -0.01505 + 2 Si 1 0.10805 0.23323 -0.04776 -0.22666 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.11752 -0.22331 0.25961 -0.01600 + 3 Si 1 0.09817 -0.23323 -0.03636 0.20604 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.11666 -0.22142 -0.25962 0.01505 + 4 Si 1 0.10319 0.22471 0.03636 0.22666 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.12586 -0.27238 -0.01769 -0.22661 + 5 C 1 0.13879 0.25551 0.26523 -0.05619 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.17174 0.27122 0.01770 -0.31284 + 6 C 1 0.14500 0.26935 -0.26523 0.04585 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12531 -0.27122 0.01997 0.22661 + 7 C 1 0.15995 -0.26935 0.29024 0.05619 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.17246 0.27238 -0.01996 0.31284 + 8 C 1 0.15163 -0.25551 -0.29024 -0.04585 === DISTRIBUTION === - 1(Si ) 0.0848 2(Si ) 0.0856 3(Si ) 0.1175 4(Si ) 0.1167 - 5(C ) 0.1259 6(C ) 0.1717 7(C ) 0.1253 8(C ) 0.1725 + 1(Si ) 0.0952 2(Si ) 0.1081 3(Si ) 0.0982 4(Si ) 0.1032 + 5(C ) 0.1388 6(C ) 0.1450 7(C ) 0.1599 8(C ) 0.1516 == ANGULAR MOMENTUM POPULATIONS === @@ -12505,94 +12589,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19040 -0.43635 + 1 Si 0 0.12795 0.35770 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.01978 0.14065 + 2 Si 0 0.01592 -0.12617 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00003 + 2 Si 1 0.00000 -0.00000 0.00001 0.00000 s - 3 Si 0 0.03876 0.19687 + 3 Si 0 0.10600 -0.32557 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 -0.00001 -0.00000 s - 4 Si 0 0.00976 0.09881 + 4 Si 0 0.00885 0.09405 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00002 - s - 5 C 0 0.00000 -0.00000 - px pz py - 5 C 1 0.18533 -0.28569 -0.25026 -0.20268 - s - 6 C 0 0.00000 -0.00000 - px pz py - 6 C 1 0.18532 0.28568 -0.25027 0.20268 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.18532 0.28568 0.25026 -0.20268 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18532 -0.28567 0.25026 0.20268 - - -=== DISTRIBUTION === - - 1(Si ) 0.1904 2(Si ) 0.0198 3(Si ) 0.0388 4(Si ) 0.0098 - 5(C ) 0.1853 6(C ) 0.1853 7(C ) 0.1853 8(C ) 0.1853 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2587 0.7413 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18399E+01 E= 0.67877E-01 ( 1.847eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00183 -0.04277 - px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00002 - s - 2 Si 0 0.10918 0.33042 - px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00003 - s - 3 Si 0 0.14018 -0.37440 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 - s - 4 Si 0 0.00753 0.08675 - px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00005 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18533 0.03722 0.24346 -0.35308 + 5 C 1 0.18533 0.38234 0.19596 0.02719 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18532 -0.03723 0.24345 0.35308 + 6 C 1 0.18532 -0.38234 0.19596 -0.02719 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18533 -0.03722 -0.24346 -0.35308 + 7 C 1 0.18532 -0.38234 -0.19595 0.02719 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18532 0.03723 -0.24345 0.35308 + 8 C 1 0.18532 0.38234 -0.19595 -0.02719 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1092 3(Si ) 0.1402 4(Si ) 0.0075 + 1(Si ) 0.1279 2(Si ) 0.0159 3(Si ) 0.1060 4(Si ) 0.0088 5(C ) 0.1853 6(C ) 0.1853 7(C ) 0.1853 8(C ) 0.1853 @@ -12605,46 +12637,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18399E+01 E= 0.67876E-01 ( 1.847eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18399E+01 E= 0.67878E-01 ( 1.847eV) NO ATOM L POPULATION s - 1 Si 0 0.00180 -0.04246 + 1 Si 0 0.06293 0.25085 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00002 + 1 Si 1 0.00000 0.00000 0.00000 0.00000 s - 2 Si 0 0.06507 -0.25509 + 2 Si 0 0.02720 -0.16494 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00003 + 2 Si 1 0.00000 -0.00000 0.00001 -0.00001 s - 3 Si 0 0.01510 -0.12286 + 3 Si 0 0.05962 0.24417 px pz py - 3 Si 1 0.00000 0.00000 0.00000 -0.00003 + 3 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 4 Si 0 0.17674 0.42041 + 4 Si 0 0.10896 -0.33009 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18532 0.31988 -0.25183 -0.13991 + 5 C 1 0.18532 -0.06706 0.07272 0.41897 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18533 -0.31988 -0.25184 0.13993 + 6 C 1 0.18532 0.06706 0.07272 -0.41897 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18532 -0.31988 0.25183 -0.13991 + 7 C 1 0.18532 0.06706 -0.07272 0.41897 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18533 0.31989 0.25184 0.13993 + 8 C 1 0.18532 -0.06706 -0.07272 -0.41897 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.0651 3(Si ) 0.0151 4(Si ) 0.1767 + 1(Si ) 0.0629 2(Si ) 0.0272 3(Si ) 0.0596 4(Si ) 0.1090 5(C ) 0.1853 6(C ) 0.1853 7(C ) 0.1853 8(C ) 0.1853 @@ -12657,47 +12689,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25554E+01 E=-0.13684E-01 ( -0.372eV) +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18399E+01 E= 0.67878E-01 ( 1.847eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00316 0.05619 + px pz py + 1 Si 1 0.00000 0.00000 -0.00002 0.00000 + s + 2 Si 0 0.15091 0.38847 + px pz py + 2 Si 1 0.00000 -0.00000 0.00001 -0.00000 + s + 3 Si 0 0.02841 -0.16857 + px pz py + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 4 Si 0 0.07623 -0.27609 + px pz py + 4 Si 1 0.00000 0.00000 0.00001 -0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18532 -0.18612 0.37635 -0.09511 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18532 0.18612 0.37635 0.09511 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18533 0.18612 -0.37635 -0.09511 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18533 -0.18612 -0.37635 0.09511 + + +=== DISTRIBUTION === + + 1(Si ) 0.0032 2(Si ) 0.1509 3(Si ) 0.0284 4(Si ) 0.0762 + 5(C ) 0.1853 6(C ) 0.1853 7(C ) 0.1853 8(C ) 0.1853 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2587 0.7413 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25554E+01 E=-0.13683E-01 ( -0.372eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17313 0.33816 -0.24052 -0.03049 + 1 Si 1 0.17313 0.27726 -0.26125 0.16737 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17314 -0.33817 -0.24052 0.03049 + 2 Si 1 0.17313 -0.27726 -0.26125 -0.16737 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17313 -0.33817 0.24051 -0.03049 + 3 Si 1 0.17313 -0.27726 0.26124 0.16737 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17313 0.33817 0.24051 0.03049 + 4 Si 1 0.17313 0.27726 0.26124 -0.16737 s - 5 C 0 0.00200 -0.04475 + 5 C 0 0.01493 -0.12219 px pz py - 5 C 1 0.00000 -0.00001 -0.00001 0.00000 + 5 C 1 0.00000 0.00000 -0.00000 0.00001 s - 6 C 0 0.13342 0.36527 + 6 C 0 0.22121 0.47033 px pz py - 6 C 1 0.00000 0.00002 0.00002 0.00000 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s - 7 C 0 0.00729 0.08538 + 7 C 0 0.01017 -0.10085 px pz py - 7 C 1 0.00000 -0.00001 -0.00001 0.00000 + 7 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 8 C 0 0.16475 -0.40590 + 8 C 0 0.06115 -0.24729 px pz py - 8 C 1 0.00000 0.00001 0.00002 -0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1731 2(Si ) 0.1731 3(Si ) 0.1731 4(Si ) 0.1731 - 5(C ) 0.0020 6(C ) 0.1334 7(C ) 0.0073 8(C ) 0.1648 + 5(C ) 0.0149 6(C ) 0.2212 7(C ) 0.0102 8(C ) 0.0612 == ANGULAR MOMENTUM POPULATIONS === @@ -12709,47 +12793,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25554E+01 E=-0.13684E-01 ( -0.372eV) +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25554E+01 E=-0.13683E-01 ( -0.372eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17313 -0.22241 -0.32859 0.12528 + 1 Si 1 0.17313 0.25220 0.05904 -0.32564 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17313 0.22241 -0.32859 -0.12528 + 2 Si 1 0.17313 -0.25220 0.05904 0.32564 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17313 0.22241 0.32859 0.12528 + 3 Si 1 0.17313 -0.25220 -0.05904 -0.32564 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17314 -0.22242 0.32860 -0.12528 + 4 Si 1 0.17313 0.25220 -0.05904 0.32564 s - 5 C 0 0.08047 0.28367 + 5 C 0 0.00009 0.00960 px pz py - 5 C 1 0.00000 0.00001 -0.00002 -0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.02378 0.15422 + 6 C 0 0.00779 -0.08827 px pz py - 6 C 1 0.00000 -0.00001 0.00002 -0.00000 + 6 C 1 0.00000 0.00000 0.00000 -0.00000 s - 7 C 0 0.20305 -0.45061 + 7 C 0 0.18008 0.42436 px pz py - 7 C 1 0.00000 0.00001 -0.00002 0.00000 + 7 C 1 0.00000 -0.00000 -0.00000 0.00001 s - 8 C 0 0.00016 0.01272 + 8 C 0 0.11950 -0.34569 px pz py - 8 C 1 0.00000 -0.00000 0.00002 -0.00000 + 8 C 1 0.00000 -0.00000 -0.00000 0.00001 === DISTRIBUTION === 1(Si ) 0.1731 2(Si ) 0.1731 3(Si ) 0.1731 4(Si ) 0.1731 - 5(C ) 0.0805 6(C ) 0.0238 7(C ) 0.2031 8(C ) 0.0002 + 5(C ) 0.0001 6(C ) 0.0078 7(C ) 0.1801 8(C ) 0.1195 == ANGULAR MOMENTUM POPULATIONS === @@ -12767,41 +12851,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17313 0.09649 0.08552 0.39561 + 1 Si 1 0.17313 -0.18071 -0.31843 -0.19768 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17313 -0.09649 0.08552 -0.39561 + 2 Si 1 0.17313 0.18071 -0.31843 0.19769 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17314 -0.09649 -0.08552 0.39562 + 3 Si 1 0.17313 0.18071 0.31843 -0.19768 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17314 0.09649 -0.08552 -0.39561 + 4 Si 1 0.17313 -0.18071 0.31843 0.19769 s - 5 C 0 0.14813 -0.38488 + 5 C 0 0.21558 0.46430 px pz py - 5 C 1 0.00000 -0.00000 0.00000 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 6 C 0 0.07339 0.27091 + 6 C 0 0.00160 -0.03995 px pz py - 6 C 1 0.00000 0.00000 -0.00001 0.00000 + 6 C 1 0.00000 -0.00000 0.00000 -0.00001 s - 7 C 0 0.02026 -0.14233 + 7 C 0 0.04035 -0.20086 px pz py - 7 C 1 0.00000 -0.00001 0.00001 -0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.06569 0.25629 + 8 C 0 0.04995 -0.22349 px pz py - 8 C 1 0.00000 0.00001 0.00000 -0.00001 + 8 C 1 0.00000 0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1731 2(Si ) 0.1731 3(Si ) 0.1731 4(Si ) 0.1731 - 5(C ) 0.1481 6(C ) 0.0734 7(C ) 0.0203 8(C ) 0.0657 + 5(C ) 0.2156 6(C ) 0.0016 7(C ) 0.0403 8(C ) 0.0499 == ANGULAR MOMENTUM POPULATIONS === @@ -12827,15 +12911,15 @@ NO ATOM L POPULATION s 3 Si 0 0.15187 -0.38971 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.15188 -0.38971 + 4 Si 0 0.15187 -0.38971 px pz py 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s 5 C 0 0.09813 -0.31325 px pz py - 5 C 1 0.00000 -0.00000 0.00000 0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s 6 C 0 0.09813 -0.31325 px pz py @@ -12843,11 +12927,11 @@ NO ATOM L POPULATION s 7 C 0 0.09813 -0.31325 px pz py - 7 C 1 0.00000 0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s 8 C 0 0.09813 -0.31325 px pz py - 8 C 1 0.00000 0.00000 0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -12860,22 +12944,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51188 0.34591 1.16597 - 1 Si DOWN 1.51188 0.34591 1.16597 + 1 Si UP 1.51188 0.34591 1.16598 + 1 Si DOWN 1.51188 0.34591 1.16598 2 Si UP 1.51188 0.34591 1.16598 2 Si DOWN 1.51188 0.34591 1.16598 - 3 Si UP 1.51188 0.34591 1.16597 - 3 Si DOWN 1.51188 0.34591 1.16597 - 4 Si UP 1.51188 0.34590 1.16598 - 4 Si DOWN 1.51188 0.34590 1.16598 + 3 Si UP 1.51188 0.34591 1.16598 + 3 Si DOWN 1.51188 0.34591 1.16598 + 4 Si UP 1.51188 0.34591 1.16598 + 4 Si DOWN 1.51188 0.34591 1.16598 5 C UP 2.48812 0.32873 2.15939 5 C DOWN 2.48812 0.32873 2.15939 6 C UP 2.48812 0.32873 2.15939 @@ -12893,7 +12977,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.87% 83.13% 0.00% 0.00% UP 16.87% 83.13% 0.00% 0.00% TOTAL 16.87% 83.13% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -12902,72 +12986,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.773 4.000 1.227 - 2 Si -2.773 4.000 1.227 - 3 Si -2.774 4.000 1.226 - 4 Si -2.771 4.000 1.229 - 5 C -5.226 4.000 -1.226 - 6 C -5.228 4.000 -1.228 - 7 C -5.228 4.000 -1.228 - 8 C -5.228 4.000 -1.228 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.588 4.000 1.412 + 2 Si -2.588 4.000 1.412 + 3 Si -2.588 4.000 1.412 + 4 Si -2.588 4.000 1.412 + 5 C -5.412 4.000 -1.412 + 6 C -5.412 4.000 -1.412 + 7 C -5.412 4.000 -1.412 + 8 C -5.412 4.000 -1.412 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.606 6.817 -6.984 - 2 Si 4.000 -2.607 6.819 -6.984 - 3 Si 4.000 -2.618 6.838 -6.993 - 4 Si 4.000 -2.584 6.776 -6.964 - 5 C 4.000 0.332 0.190 -5.748 - 6 C 4.000 0.301 0.246 -5.776 - 7 C 4.000 0.312 0.228 -5.767 - 8 C 4.000 0.310 0.231 -5.768 + 1 Si 4.000 2.150 -1.370 -3.368 + 2 Si 4.000 2.150 -1.370 -3.368 + 3 Si 4.000 2.150 -1.370 -3.368 + 4 Si 4.000 2.150 -1.370 -3.368 + 5 C 4.000 1.983 -2.337 -5.059 + 6 C 4.000 1.983 -2.337 -5.059 + 7 C 4.000 1.983 -2.337 -5.059 + 8 C 4.000 1.983 -2.337 -5.059 === Electric Field at Atoms === 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00001 ) - (electronic) =( 0.00000 0.00001 0.00001 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) - (ion) =( 0.00000 0.00004 0.00000 ) - (electronic) =( -0.00000 -0.00005 -0.00001 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( 0.00000 -0.00001 -0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00001 0.00000 ) - (ion) =( 0.00000 -0.00004 -0.00000 ) - (electronic) =( -0.00000 0.00005 0.00000 ) - 5 C Atomic Electric Field =( 0.00002 -0.00000 -0.00004 ) - (ion) =( -0.00000 -0.00001 -0.00000 ) - (electronic) =( 0.00003 0.00000 -0.00004 ) - 6 C Atomic Electric Field =( 0.00003 0.00001 0.00004 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( 0.00003 0.00000 0.00005 ) - 7 C Atomic Electric Field =( -0.00003 0.00000 0.00004 ) - (ion) =( 0.00000 -0.00001 0.00000 ) - (electronic) =( -0.00003 0.00001 0.00003 ) - 8 C Atomic Electric Field =( -0.00002 -0.00000 -0.00004 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( -0.00002 -0.00001 -0.00004 ) + (ion) =( -0.00000 -0.00000 -0.00001 ) + (electronic) =( 0.00000 0.00000 0.00001 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00001 ) + (electronic) =( -0.00000 -0.00001 -0.00001 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00001 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00001 -0.00000 ) + 6 C Atomic Electric Field =( 0.00001 0.00001 0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00001 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00001 0.00001 0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00001 0.00001 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00001 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00001 0.00000 ) output psi filename:./SiC.stress.movecs @@ -12975,46 +13059,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.486141E+00 - main loop : 0.127037E+01 - epilogue : 0.120291E+01 - total : 0.295943E+01 - cputime/step: 0.235254E-01 ( 54 evalulations, 24 linesearches) + prologue : 0.150625E+00 + main loop : 0.447531E+01 + epilogue : 0.158088E+00 + total : 0.478402E+01 + cputime/step: 0.599104E-02 ( 747 evalulations, 112 linesearches) Time spent doing total step percent - total time : 0.296045E+01 0.548232E-01 100.0 % - i/o time : 0.377875E+00 0.699769E-02 12.8 % - FFTs : 0.170536E-01 0.315807E-03 0.6 % - dot products : 0.707694E-01 0.131054E-02 2.4 % - geodesic : 0.123425E+00 0.228564E-02 4.2 % - ffm_dgemm : 0.145250E-01 0.268982E-03 0.5 % - fmf_dgemm : 0.101391E+00 0.187761E-02 3.4 % - m_diagonalize : 0.258586E-02 0.478864E-04 0.1 % - exchange correlation : 0.420260E-01 0.778260E-03 1.4 % - local pseudopotentials : 0.744820E-03 0.137930E-04 0.0 % - non-local pseudopotentials : 0.134790E+00 0.249611E-02 4.6 % - hartree potentials : 0.158663E-02 0.293820E-04 0.1 % - ion-ion interaction : 0.300156E+00 0.555845E-02 10.1 % - structure factors : 0.233877E-01 0.433106E-03 0.8 % - phase factors : 0.181188E-04 0.335534E-06 0.0 % - masking and packing : 0.321729E-01 0.595794E-03 1.1 % - queue fft : 0.166608E+00 0.308534E-02 5.6 % - queue fft (serial) : 0.113781E+00 0.210706E-02 3.8 % - queue fft (message passing): 0.473479E-01 0.876814E-03 1.6 % - - >>> JOB COMPLETED AT Fri May 17 10:59:30 2013 <<< + total time : 0.478612E+01 0.640712E-02 100.0 % + i/o time : 0.144023E+00 0.192802E-03 3.0 % + FFTs : 0.224932E+00 0.301114E-03 4.7 % + dot products : 0.330605E+00 0.442577E-03 6.9 % + geodesic : 0.458851E+00 0.614258E-03 9.6 % + ffm_dgemm : 0.243871E-01 0.326467E-04 0.5 % + fmf_dgemm : 0.113551E+00 0.152009E-03 2.4 % + mmm_dgemm : 0.420585E-02 0.563032E-05 0.1 % + m_diagonalize : 0.895884E-02 0.119931E-04 0.2 % + exchange correlation : 0.209130E+00 0.279960E-03 4.4 % + local pseudopotentials : 0.487894E-03 0.653138E-06 0.0 % + non-local pseudopotentials : 0.280515E+00 0.375522E-03 5.9 % + hartree potentials : 0.126572E-01 0.169441E-04 0.3 % + ion-ion interaction : 0.696642E-01 0.932587E-04 1.5 % + structure factors : 0.400363E-01 0.535961E-04 0.8 % + phase factors : 0.158260E-04 0.211861E-07 0.0 % + masking and packing : 0.779049E+00 0.104290E-02 16.3 % + queue fft : 0.280801E+01 0.375904E-02 58.7 % + queue fft (serial) : 0.604701E+00 0.809506E-03 12.6 % + queue fft (message passing): 0.217065E+01 0.290582E-02 45.4 % + non-local psp FFM : 0.172160E+00 0.230469E-03 3.6 % + non-local psp FMF : 0.636899E-01 0.852609E-04 1.3 % + non-local psp FFM A : 0.130210E-01 0.174311E-04 0.3 % + non-local psp FFM B : 0.129416E+00 0.173248E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:54 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -38.35682588 -9.1D-05 0.00151 0.00049 0.00342 0.01134 23.5 +@ 4 -38.35682591 -9.1D-05 0.00151 0.00046 0.00342 0.01134 55.1 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -13025,13 +13114,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:30 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:54 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -13045,18 +13136,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -13072,7 +13156,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -13080,36 +13164,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 8.180 0.000 -0.000 > - a2=< 0.000 8.180 -0.000 > - a3=< -0.000 -0.000 8.180 > + a2=< 0.000 8.180 0.000 > + a3=< -0.000 0.000 8.180 > reciprocal: b1=< 0.768 -0.000 0.000 > - b2=< -0.000 0.768 0.000 > - b3=< 0.000 0.000 0.768 > + b2=< -0.000 0.768 -0.000 > + b3=< 0.000 -0.000 0.768 > lattice: a= 8.180 b= 8.180 c= 8.180 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 547.2 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07416300) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -13120,124 +13204,130 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:31 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:54 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835683129E+02 -0.36733E-08 0.14276E-06 - 20 -0.3835683129E+02 -0.69355E-09 0.37739E-10 + 10 -0.3835683123E+02 -0.35527E-14 0.16934E-06 + 20 -0.3835683129E+02 -0.35984E-09 0.97560E-08 + - 10 steepest descent iterations performed + 30 -0.3835683130E+02 -0.11845E-10 0.33676E-09 + 40 -0.3835683130E+02 -0.61267E-10 0.11587E-09 + - 10 steepest descent iterations performed + 50 -0.3835683130E+02 -0.17764E-14 0.48449E-10 + 60 -0.3835683130E+02 -0.24922E-10 0.15881E-09 + - 10 steepest descent iterations performed + 70 -0.3835683130E+02 0.00000E+00 0.34980E-11 + 80 -0.3835683130E+02 -0.23110E-11 0.23529E-10 + - 10 steepest descent iterations performed + 90 -0.3835683130E+02 -0.83489E-12 0.35376E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:31 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:57 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835683129E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5036660102E+01 ( 0.31479E+00/electron) - hartree energy : 0.5028466872E+01 ( 0.31428E+00/electron) - exc-corr energy : -0.1231761934E+02 ( -0.76985E+00/electron) - ion-ion energy : -0.4214861401E+02 ( -0.52686E+01/ion) + total energy : -0.3835683130E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5036667264E+01 ( 0.31479E+00/electron) + hartree energy : 0.5028466069E+01 ( 0.31428E+00/electron) + exc-corr energy : -0.1231762048E+02 ( -0.76985E+00/electron) + ion-ion energy : -0.4214862234E+02 ( -0.52686E+01/ion) - kinetic (planewave) : 0.2430132922E+02 ( 0.15188E+01/electron) - V_local (planewave) : -0.1581553830E+02 ( -0.98847E+00/electron) - V_nl (planewave) : 0.2595144262E+01 ( 0.16220E+00/electron) - V_Coul (planewave) : 0.1005693374E+02 ( 0.62856E+00/electron) - V_xc. (planewave) : -0.1610120883E+02 ( -0.10063E+01/electron) - Virial Coefficient : -0.7927413741E+00 + kinetic (planewave) : 0.2430133598E+02 ( 0.15188E+01/electron) + V_local (planewave) : -0.1581553662E+02 ( -0.98847E+00/electron) + V_nl (planewave) : 0.2595146082E+01 ( 0.16220E+00/electron) + V_Coul (planewave) : 0.1005693214E+02 ( 0.62856E+00/electron) + V_xc. (planewave) : -0.1610121032E+02 ( -0.10063E+01/electron) + Virial Coefficient : -0.7927411370E+00 orbital energies: - 0.3683197E+00 ( 10.023eV) - 0.3683197E+00 ( 10.023eV) - 0.3683196E+00 ( 10.023eV) + 0.3683200E+00 ( 10.023eV) + 0.3683200E+00 ( 10.023eV) + 0.3683200E+00 ( 10.023eV) 0.2434546E+00 ( 6.625eV) - 0.2434544E+00 ( 6.625eV) + 0.2434545E+00 ( 6.625eV) + 0.2434543E+00 ( 6.625eV) + 0.2434543E+00 ( 6.625eV) 0.2434541E+00 ( 6.625eV) - 0.2434540E+00 ( 6.625eV) - 0.2434537E+00 ( 6.625eV) - 0.2434536E+00 ( 6.625eV) - 0.6804172E-01 ( 1.852eV) - 0.6804167E-01 ( 1.852eV) - 0.6804165E-01 ( 1.852eV) - -0.1351634E-01 ( -0.368eV) - -0.1351634E-01 ( -0.368eV) - -0.1351634E-01 ( -0.368eV) - -0.2109295E+00 ( -5.740eV) + 0.2434541E+00 ( 6.625eV) + 0.6804183E-01 ( 1.852eV) + 0.6804182E-01 ( 1.852eV) + 0.6804181E-01 ( 1.852eV) + -0.1351609E-01 ( -0.368eV) + -0.1351610E-01 ( -0.368eV) + -0.1351611E-01 ( -0.368eV) + -0.2109294E+00 ( -5.740eV) - Total PSPW energy : -0.3835683129E+02 + Total PSPW energy : -0.3835683130E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, -0.0000 ) -spin down ( 0.0000, 0.0000, -0.0000 ) - total ( 0.0000, 0.0000, -0.0000 ) -ionic ( -1.0224, -1.0224, 1.0224 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, -0.0000 ) au -|mu| = 0.0000 au, 0.0001 Debye +spin up ( 0.0000, -0.0000, 0.0000 ) +spin down ( 0.0000, -0.0000, 0.0000 ) + total ( 0.0000, -0.0000, 0.0000 ) +ionic ( 0.0000, -0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -32.7180, -32.7180, 32.7180 ) au -|mu| = 56.6693 au, 144.0307 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( -0.0000, -0.0000, -0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.164205 -2.164204 2.164205 -Si 0.000000 0.000000 2.164204 -Si 0.000000 -2.164204 -0.000000 -Si -2.164205 0.000001 -0.000000 -C -1.082105 -1.082103 -1.082099 -C 1.082099 1.082104 -1.082108 -C 1.082106 -1.082103 1.082099 -C -1.082100 1.082105 1.082107 + + 8 + +Si 2.164203 -2.164204 2.164200 +Si 0.000001 0.000002 -2.164200 +Si -0.000000 2.164204 0.000002 +Si -2.164204 -0.000002 -0.000001 +C -1.082103 -1.082107 -1.082104 +C 1.082107 1.082106 -1.082099 +C 1.082098 -1.082097 1.082103 +C -1.082101 1.082098 1.082102 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -13255,35 +13345,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01320 -0.08336 -0.06902 0.03853 + 1 Si 1 0.01320 0.08318 -0.01694 0.07742 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01320 -0.08337 -0.06902 0.03854 + 2 Si 1 0.01320 0.08316 -0.01694 0.07741 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01320 -0.08337 -0.06901 0.03853 + 3 Si 1 0.01320 0.08316 -0.01694 0.07742 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01320 -0.08336 -0.06902 0.03854 + 4 Si 1 0.01320 0.08318 -0.01694 0.07741 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23680 0.35312 0.29234 -0.16323 + 5 C 1 0.23680 -0.35230 0.07175 -0.32793 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23680 0.35312 0.29234 -0.16323 + 6 C 1 0.23680 -0.35230 0.07175 -0.32793 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23680 0.35312 0.29235 -0.16323 + 7 C 1 0.23680 -0.35230 0.07175 -0.32793 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23680 0.35312 0.29235 -0.16323 + 8 C 1 0.23680 -0.35230 0.07175 -0.32793 === DISTRIBUTION === @@ -13305,37 +13395,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01320 -0.00594 0.06130 0.09697 + 1 Si 1 0.01320 0.01420 -0.10722 -0.03872 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01320 -0.00592 0.06130 0.09698 + 2 Si 1 0.01320 0.01421 -0.10722 -0.03872 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01320 -0.00592 0.06131 0.09697 + 3 Si 1 0.01320 0.01421 -0.10722 -0.03872 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01320 -0.00593 0.06131 0.09698 + 4 Si 1 0.01320 0.01420 -0.10722 -0.03872 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23680 0.02512 -0.25969 -0.41077 + 5 C 1 0.23680 -0.06017 0.45418 0.16402 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23680 0.02511 -0.25969 -0.41077 + 6 C 1 0.23680 -0.06017 0.45418 0.16402 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23680 0.02511 -0.25968 -0.41077 + 7 C 1 0.23680 -0.06017 0.45418 0.16402 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23680 0.02512 -0.25968 -0.41077 + 8 C 1 0.23680 -0.06017 0.45418 0.16402 === DISTRIBUTION === @@ -13357,37 +13447,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01320 -0.07883 0.06837 -0.04805 + 1 Si 1 0.01320 0.07796 0.03760 -0.07553 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01320 -0.07882 0.06838 -0.04805 + 2 Si 1 0.01320 0.07797 0.03760 -0.07553 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01320 -0.07882 0.06839 -0.04805 + 3 Si 1 0.01320 0.07797 0.03761 -0.07552 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01320 -0.07883 0.06839 -0.04805 + 4 Si 1 0.01320 0.07796 0.03761 -0.07554 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23680 0.33388 -0.28965 0.20353 + 5 C 1 0.23680 -0.33025 -0.15929 0.31994 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23680 0.33389 -0.28965 0.20353 + 6 C 1 0.23680 -0.33025 -0.15929 0.31994 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23680 0.33389 -0.28966 0.20352 + 7 C 1 0.23680 -0.33025 -0.15930 0.31994 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23680 0.33388 -0.28966 0.20353 + 8 C 1 0.23680 -0.33025 -0.15929 0.31994 === DISTRIBUTION === @@ -13411,41 +13501,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.09789 0.25612 0.17961 0.00572 + 1 Si 1 0.15566 -0.27525 -0.10132 0.26387 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.06650 0.18357 -0.17961 -0.02324 + 2 Si 1 0.05002 0.12765 0.10132 0.15316 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.10391 -0.18357 0.26491 -0.00572 + 3 Si 1 0.09282 -0.12765 0.08306 -0.26387 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.13632 -0.25612 -0.26491 0.02324 + 4 Si 1 0.10612 0.27525 -0.08306 -0.15316 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.11707 -0.25898 -0.06157 -0.21495 + 5 C 1 0.13045 -0.24186 0.17722 0.20136 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18372 0.28024 0.06157 -0.31843 + 6 C 1 0.10161 -0.26401 -0.17722 -0.02231 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.12544 -0.28024 -0.02644 0.21495 + 7 C 1 0.20729 0.26401 0.31152 -0.20136 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.16917 0.25898 0.02644 0.31843 + 8 C 1 0.15604 0.24186 -0.31152 0.02231 === DISTRIBUTION === - 1(Si ) 0.0979 2(Si ) 0.0665 3(Si ) 0.1039 4(Si ) 0.1363 - 5(C ) 0.1171 6(C ) 0.1837 7(C ) 0.1254 8(C ) 0.1692 + 1(Si ) 0.1557 2(Si ) 0.0500 3(Si ) 0.0928 4(Si ) 0.1061 + 5(C ) 0.1305 6(C ) 0.1016 7(C ) 0.2073 8(C ) 0.1560 == ANGULAR MOMENTUM POPULATIONS === @@ -13461,43 +13551,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.08939 -0.17230 0.24400 -0.01305 + 1 Si 1 0.05197 -0.13865 0.11682 0.13819 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.13580 0.27339 -0.24400 -0.03900 + 2 Si 1 0.15260 -0.30609 -0.11682 -0.21274 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.11156 -0.27339 -0.19143 0.01305 + 3 Si 1 0.12418 0.30609 0.10673 -0.13819 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.06786 0.17230 0.19144 0.03900 + 4 Si 1 0.07587 0.13865 -0.10673 0.21274 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.17071 -0.00031 0.25458 -0.32542 + 5 C 1 0.17651 -0.09037 -0.31441 0.26362 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.10996 0.06346 -0.25458 0.20279 + 6 C 1 0.20765 0.18081 0.31441 0.27587 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.19176 -0.06345 0.28607 0.32542 + 7 C 1 0.11457 -0.18081 0.11129 -0.26362 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12296 0.00031 -0.28607 -0.20279 + 8 C 1 0.09665 0.09037 -0.11129 -0.27587 === DISTRIBUTION === - 1(Si ) 0.0894 2(Si ) 0.1358 3(Si ) 0.1116 4(Si ) 0.0679 - 5(C ) 0.1707 6(C ) 0.1100 7(C ) 0.1918 8(C ) 0.1230 + 1(Si ) 0.0520 2(Si ) 0.1526 3(Si ) 0.1242 4(Si ) 0.0759 + 5(C ) 0.1765 6(C ) 0.2076 7(C ) 0.1146 8(C ) 0.0967 == ANGULAR MOMENTUM POPULATIONS === @@ -13513,43 +13603,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.00562 0.00390 0.07408 0.01097 + 1 Si 1 0.13467 0.05134 -0.35323 0.08521 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.20206 -0.00715 -0.07408 0.44331 + 2 Si 1 0.18105 0.00803 0.35323 -0.23710 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00028 0.00715 -0.01038 -0.01097 + 3 Si 1 0.01868 -0.00803 -0.10658 -0.08521 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.19665 -0.00390 0.01038 -0.44331 + 4 Si 1 0.07021 -0.05134 0.10658 0.23710 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.16642 -0.31417 0.25553 -0.04925 + 5 C 1 0.19973 0.37101 -0.22176 0.11359 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.12424 -0.23689 -0.25553 0.05320 + 6 C 1 0.11851 -0.18676 0.22176 -0.18561 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.13087 0.23689 -0.26893 0.04925 + 7 C 1 0.07642 0.18676 0.16922 -0.11359 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.17386 0.31417 0.26893 -0.05320 + 8 C 1 0.20073 -0.37101 -0.16922 0.18561 === DISTRIBUTION === - 1(Si ) 0.0056 2(Si ) 0.2021 3(Si ) 0.0003 4(Si ) 0.1966 - 5(C ) 0.1664 6(C ) 0.1242 7(C ) 0.1309 8(C ) 0.1739 + 1(Si ) 0.1347 2(Si ) 0.1810 3(Si ) 0.0187 4(Si ) 0.0702 + 5(C ) 0.1997 6(C ) 0.1185 7(C ) 0.0764 8(C ) 0.2007 == ANGULAR MOMENTUM POPULATIONS === @@ -13567,41 +13657,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.19878 -0.03954 -0.02443 -0.44342 + 1 Si 1 0.02723 -0.07813 0.11075 0.09414 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00115 0.01633 0.02443 0.01694 + 2 Si 1 0.01602 -0.04940 -0.11075 0.03631 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.19986 -0.01632 0.05454 0.44342 + 3 Si 1 0.18262 0.04940 -0.41390 -0.09414 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00482 0.03954 -0.05454 -0.01694 + 4 Si 1 0.17874 0.07813 0.41390 -0.03631 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15967 0.24041 0.31310 0.06198 + 5 C 1 0.06930 0.10475 -0.01765 -0.24086 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.17587 0.27693 -0.31310 -0.03382 + 6 C 1 0.22595 -0.26299 0.01765 0.39557 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.14072 -0.27693 -0.24533 -0.06198 + 7 C 1 0.12994 0.26299 0.05250 0.24086 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.11913 -0.24041 0.24533 0.03382 + 8 C 1 0.17020 -0.10476 -0.05250 -0.39557 === DISTRIBUTION === - 1(Si ) 0.1988 2(Si ) 0.0012 3(Si ) 0.1999 4(Si ) 0.0048 - 5(C ) 0.1597 6(C ) 0.1759 7(C ) 0.1407 8(C ) 0.1191 + 1(Si ) 0.0272 2(Si ) 0.0160 3(Si ) 0.1826 4(Si ) 0.1787 + 5(C ) 0.0693 6(C ) 0.2259 7(C ) 0.1299 8(C ) 0.1702 == ANGULAR MOMENTUM POPULATIONS === @@ -13619,41 +13709,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.10437 0.21858 0.22787 -0.06828 + 1 Si 1 0.09396 -0.12652 -0.20022 -0.19459 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.10457 -0.22460 -0.22787 -0.04692 + 2 Si 1 0.14779 -0.25735 0.20022 0.20365 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.10040 0.22460 -0.21283 0.06828 + 3 Si 1 0.10474 0.25734 -0.02537 0.19459 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.09527 -0.21858 0.21283 0.04692 + 4 Si 1 0.05812 0.12652 0.02537 -0.20365 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.13865 0.06075 -0.25584 -0.26364 + 5 C 1 0.15840 0.13133 0.16220 0.33888 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.14511 0.07900 0.25584 0.27095 + 6 C 1 0.06263 -0.14232 -0.16220 0.12677 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.15514 -0.07900 -0.28176 0.26364 + 7 C 1 0.23807 0.14232 -0.32089 -0.33888 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.15649 -0.06075 0.28176 -0.27095 + 8 C 1 0.13629 -0.13133 0.32089 -0.12677 === DISTRIBUTION === - 1(Si ) 0.1044 2(Si ) 0.1046 3(Si ) 0.1004 4(Si ) 0.0953 - 5(C ) 0.1387 6(C ) 0.1451 7(C ) 0.1551 8(C ) 0.1565 + 1(Si ) 0.0940 2(Si ) 0.1478 3(Si ) 0.1047 4(Si ) 0.0581 + 5(C ) 0.1584 6(C ) 0.0626 7(C ) 0.2381 8(C ) 0.1363 == ANGULAR MOMENTUM POPULATIONS === @@ -13669,43 +13759,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.11087 -0.24014 0.22913 0.02650 + 1 Si 1 0.14344 0.28735 -0.03562 0.24412 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.09683 -0.20761 -0.22913 -0.03510 + 2 Si 1 0.05944 -0.15359 0.03562 0.18596 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09091 0.20761 0.21703 -0.02650 + 3 Si 1 0.08388 0.15359 0.02639 -0.24412 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.10600 0.24013 -0.21703 0.03510 + 4 Si 1 0.11785 -0.28735 -0.02639 -0.18596 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.14056 -0.26539 -0.01764 0.26423 + 5 C 1 0.15869 -0.25526 -0.30272 -0.04351 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.15418 0.27583 0.01764 0.27891 + 6 C 1 0.17674 -0.26646 0.30272 -0.11875 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.14916 -0.27583 0.05709 -0.26423 + 7 C 1 0.12680 0.26646 -0.23217 0.04351 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.15148 0.26539 -0.05709 -0.27891 + 8 C 1 0.13316 0.25526 0.23217 0.11875 === DISTRIBUTION === - 1(Si ) 0.1109 2(Si ) 0.0968 3(Si ) 0.0909 4(Si ) 0.1060 - 5(C ) 0.1406 6(C ) 0.1542 7(C ) 0.1492 8(C ) 0.1515 + 1(Si ) 0.1434 2(Si ) 0.0594 3(Si ) 0.0839 4(Si ) 0.1179 + 5(C ) 0.1587 6(C ) 0.1767 7(C ) 0.1268 8(C ) 0.1332 == ANGULAR MOMENTUM POPULATIONS === @@ -13721,42 +13811,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.18979 -0.43565 + 1 Si 0 0.05147 -0.22687 px pz py 1 Si 1 0.00000 0.00000 0.00000 0.00000 s - 2 Si 0 0.01950 0.13964 + 2 Si 0 0.02615 0.16172 px pz py - 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 3 Si 0 0.04009 0.20023 + 3 Si 0 0.10995 0.33158 px pz py - 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 4 Si 0 0.00917 0.09577 + 4 Si 0 0.07099 -0.26644 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18536 -0.28777 -0.25063 -0.19933 + 5 C 1 0.18536 -0.41768 -0.05516 0.08866 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18536 0.28777 -0.25063 0.19933 + 6 C 1 0.18536 0.41768 -0.05515 -0.08866 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18536 0.28777 0.25063 -0.19933 + 7 C 1 0.18536 0.41768 0.05515 0.08866 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18536 -0.28777 0.25063 0.19933 + 8 C 1 0.18536 -0.41768 0.05515 -0.08866 === DISTRIBUTION === - 1(Si ) 0.1898 2(Si ) 0.0195 3(Si ) 0.0401 4(Si ) 0.0092 + 1(Si ) 0.0515 2(Si ) 0.0262 3(Si ) 0.1099 4(Si ) 0.0710 5(C ) 0.1854 6(C ) 0.1854 7(C ) 0.1854 8(C ) 0.1854 @@ -13773,42 +13863,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00207 -0.04544 + 1 Si 0 0.09769 -0.31255 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 2 Si 0 0.11162 0.33410 + 2 Si 0 0.08245 0.28715 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.13801 -0.37150 + 3 Si 0 0.03419 -0.18490 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00686 0.08284 + 4 Si 0 0.04423 0.21031 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18536 0.03166 0.24440 -0.35302 + 5 C 1 0.18536 -0.08657 -0.02151 -0.42119 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18536 -0.03166 0.24440 0.35302 + 6 C 1 0.18536 0.08657 -0.02151 0.42119 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18536 -0.03166 -0.24440 -0.35302 + 7 C 1 0.18536 0.08657 0.02151 -0.42119 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18536 0.03166 -0.24440 0.35302 + 8 C 1 0.18536 -0.08657 0.02151 0.42119 === DISTRIBUTION === - 1(Si ) 0.0021 2(Si ) 0.1116 3(Si ) 0.1380 4(Si ) 0.0069 + 1(Si ) 0.0977 2(Si ) 0.0825 3(Si ) 0.0342 4(Si ) 0.0442 5(C ) 0.1854 6(C ) 0.1854 7(C ) 0.1854 8(C ) 0.1854 @@ -13825,42 +13915,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00206 -0.04541 + 1 Si 0 0.04476 0.21158 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00001 + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 2 Si 0 0.06280 -0.25059 + 2 Si 0 0.08531 0.29208 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 -0.00001 + 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 3 Si 0 0.01582 -0.12576 + 3 Si 0 0.04978 -0.22312 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00001 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.17788 0.42176 + 4 Si 0 0.07870 -0.28054 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18536 0.31866 -0.25062 -0.14493 + 5 C 1 0.18536 -0.05839 0.42644 -0.00978 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18536 -0.31866 -0.25062 0.14493 + 6 C 1 0.18536 0.05839 0.42644 0.00978 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18536 -0.31866 0.25062 -0.14493 + 7 C 1 0.18536 0.05839 -0.42644 -0.00978 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18536 0.31866 0.25062 0.14493 + 8 C 1 0.18536 -0.05839 -0.42644 0.00978 === DISTRIBUTION === - 1(Si ) 0.0021 2(Si ) 0.0628 3(Si ) 0.0158 4(Si ) 0.1779 + 1(Si ) 0.0448 2(Si ) 0.0853 3(Si ) 0.0498 4(Si ) 0.0787 5(C ) 0.1854 6(C ) 0.1854 7(C ) 0.1854 8(C ) 0.1854 @@ -13879,41 +13969,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17316 0.35634 -0.21459 0.01148 + 1 Si 1 0.17316 0.34694 -0.22379 0.05204 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17316 -0.35634 -0.21459 -0.01148 + 2 Si 1 0.17316 -0.34694 -0.22379 -0.05204 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17316 -0.35634 0.21459 0.01148 + 3 Si 1 0.17316 -0.34694 0.22379 0.05204 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17316 0.35634 0.21459 -0.01148 + 4 Si 1 0.17316 0.34694 0.22379 -0.05204 s - 5 C 0 0.01042 -0.10207 + 5 C 0 0.01362 -0.11670 px pz py - 5 C 1 0.00000 0.00000 0.00000 -0.00000 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.15053 0.38798 + 6 C 0 0.17211 0.41486 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00000 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s - 7 C 0 0.00753 0.08678 + 7 C 0 0.00224 0.04737 px pz py - 7 C 1 0.00000 0.00000 0.00000 -0.00000 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s - 8 C 0 0.13890 -0.37269 + 8 C 0 0.11939 -0.34553 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0104 6(C ) 0.1505 7(C ) 0.0075 8(C ) 0.1389 + 5(C ) 0.0136 6(C ) 0.1721 7(C ) 0.0022 8(C ) 0.1194 == ANGULAR MOMENTUM POPULATIONS === @@ -13929,35 +14019,35 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17316 0.20867 0.34021 -0.11776 + 1 Si 1 0.17316 -0.11276 -0.08373 0.39170 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17316 -0.20867 0.34021 0.11776 + 2 Si 1 0.17316 0.11276 -0.08373 -0.39170 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17316 -0.20868 -0.34021 -0.11776 + 3 Si 1 0.17316 0.11276 0.08373 0.39170 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17316 0.20868 -0.34021 0.11776 + 4 Si 1 0.17316 -0.11276 0.08373 -0.39170 s - 5 C 0 0.08248 -0.28720 + 5 C 0 0.01691 -0.13004 px pz py 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.02758 -0.16607 + 6 C 0 0.05837 0.24160 px pz py - 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 7 C 0 0.19722 0.44410 + 7 C 0 0.15353 -0.39183 px pz py - 7 C 1 0.00000 -0.00000 0.00000 -0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s - 8 C 0 0.00008 0.00918 + 8 C 0 0.07856 0.28028 px pz py 8 C 1 0.00000 0.00000 0.00000 -0.00000 @@ -13965,7 +14055,7 @@ NO ATOM L POPULATION === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0825 6(C ) 0.0276 7(C ) 0.1972 8(C ) 0.0001 + 5(C ) 0.0169 6(C ) 0.0584 7(C ) 0.1535 8(C ) 0.0786 == ANGULAR MOMENTUM POPULATIONS === @@ -13981,43 +14071,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17316 0.05135 0.10660 0.39895 + 1 Si 1 0.17316 -0.20019 -0.34068 -0.13045 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17316 -0.05135 0.10660 -0.39895 + 2 Si 1 0.17316 0.20019 -0.34068 0.13046 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17316 -0.05135 -0.10660 0.39895 + 3 Si 1 0.17316 0.20019 0.34068 -0.13046 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17316 0.05135 -0.10660 -0.39895 + 4 Si 1 0.17316 -0.20019 0.34068 0.13046 s - 5 C 0 0.13763 -0.37098 + 5 C 0 0.20000 0.44721 px pz py - 5 C 1 0.00000 -0.00000 0.00001 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 6 C 0 0.05242 0.22896 + 6 C 0 0.00004 0.00669 px pz py - 6 C 1 0.00000 0.00000 0.00001 0.00000 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.02577 -0.16054 + 7 C 0 0.07475 -0.27340 px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.09155 0.30257 + 8 C 0 0.03258 -0.18050 px pz py - 8 C 1 0.00000 -0.00000 -0.00001 0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.1376 6(C ) 0.0524 7(C ) 0.0258 8(C ) 0.0915 + 5(C ) 0.2000 6(C ) 0.0000 7(C ) 0.0747 8(C ) 0.0326 == ANGULAR MOMENTUM POPULATIONS === @@ -14035,23 +14125,23 @@ NO ATOM L POPULATION s 1 Si 0 0.15188 -0.38971 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 0.00000 0.00000 0.00000 s 2 Si 0 0.15188 -0.38971 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 3 Si 0 0.15188 -0.38971 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 4 Si 0 0.15188 -0.38971 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s 5 C 0 0.09812 -0.31325 px pz py - 5 C 1 0.00000 -0.00000 0.00000 0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s 6 C 0 0.09812 -0.31325 px pz py @@ -14059,11 +14149,11 @@ NO ATOM L POPULATION s 7 C 0 0.09812 -0.31325 px pz py - 7 C 1 0.00000 0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s 8 C 0 0.09812 -0.31325 px pz py - 8 C 1 0.00000 0.00000 0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -14076,22 +14166,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f 1 Si UP 1.51178 0.34580 1.16598 1 Si DOWN 1.51178 0.34580 1.16598 - 2 Si UP 1.51178 0.34580 1.16599 - 2 Si DOWN 1.51178 0.34580 1.16599 + 2 Si UP 1.51178 0.34580 1.16598 + 2 Si DOWN 1.51178 0.34580 1.16598 3 Si UP 1.51178 0.34580 1.16598 3 Si DOWN 1.51178 0.34580 1.16598 - 4 Si UP 1.51179 0.34580 1.16599 - 4 Si DOWN 1.51179 0.34580 1.16599 + 4 Si UP 1.51178 0.34580 1.16598 + 4 Si DOWN 1.51178 0.34580 1.16598 5 C UP 2.48822 0.32865 2.15957 5 C DOWN 2.48822 0.32865 2.15957 6 C UP 2.48822 0.32865 2.15957 @@ -14109,7 +14199,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.86% 83.14% 0.00% 0.00% UP 16.86% 83.14% 0.00% 0.00% TOTAL 16.86% 83.14% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -14118,72 +14208,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -4.399 4.000 -0.399 - 2 Si -4.282 4.000 -0.282 - 3 Si -4.486 4.000 -0.486 - 4 Si -4.173 4.000 -0.173 - 5 C -3.702 4.000 0.298 - 6 C -3.658 4.000 0.342 - 7 C -3.640 4.000 0.360 - 8 C -3.651 4.000 0.349 - Total Q -31.991 32.000 0.009 - - + 1 Si -2.587 4.000 1.413 + 2 Si -2.587 4.000 1.413 + 3 Si -2.587 4.000 1.413 + 4 Si -2.587 4.000 1.413 + 5 C -5.413 4.000 -1.413 + 6 C -5.413 4.000 -1.413 + 7 C -5.413 4.000 -1.413 + 8 C -5.413 4.000 -1.413 + Total Q -32.000 32.000 -0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -16.013 31.328 -19.714 - 2 Si 4.000 -14.217 28.165 -18.230 - 3 Si 4.000 -17.376 33.820 -20.930 - 4 Si 4.000 -12.278 24.652 -16.547 - 5 C 4.000 11.713 -20.752 5.337 - 6 C 4.000 11.675 -20.813 5.479 - 7 C 4.000 12.218 -21.809 5.951 - 8 C 4.000 11.879 -21.180 5.649 + 1 Si 4.000 2.150 -1.370 -3.367 + 2 Si 4.000 2.150 -1.370 -3.367 + 3 Si 4.000 2.150 -1.370 -3.367 + 4 Si 4.000 2.150 -1.370 -3.367 + 5 C 4.000 1.983 -2.337 -5.059 + 6 C 4.000 1.983 -2.337 -5.059 + 7 C 4.000 1.983 -2.337 -5.059 + 8 C 4.000 1.983 -2.337 -5.059 === Electric Field at Atoms === 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 -0.00000 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) (ion) =( -0.00000 -0.00000 -0.00000 ) (electronic) =( 0.00000 0.00000 0.00000 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) (ion) =( 0.00000 -0.00000 -0.00000 ) (electronic) =( -0.00000 0.00000 0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 0.00000 -0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 5 C Atomic Electric Field =( 0.00000 -0.00001 -0.00001 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( -0.00000 -0.00001 -0.00001 ) - 6 C Atomic Electric Field =( 0.00000 0.00001 -0.00000 ) - (ion) =( 0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 0.00001 -0.00000 ) - 7 C Atomic Electric Field =( -0.00000 -0.00000 0.00001 ) - (ion) =( -0.00000 0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00001 0.00001 ) - 8 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) (ion) =( -0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00000 0.00001 0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 6 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 7 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -14191,90 +14281,95 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.476817E+00 - main loop : 0.380452E+00 - epilogue : 0.298119E+00 - total : 0.115539E+01 - cputime/step: 0.126817E-01 ( 30 evalulations, 13 linesearches) + prologue : 0.133163E+00 + main loop : 0.334225E+01 + epilogue : 0.158304E+00 + total : 0.363372E+01 + cputime/step: 0.579246E-02 ( 577 evalulations, 82 linesearches) Time spent doing total step percent - total time : 0.115619E+01 0.385396E-01 100.0 % - i/o time : 0.369947E+00 0.123316E-01 32.0 % - FFTs : 0.960348E-02 0.320116E-03 0.8 % - dot products : 0.361597E-01 0.120532E-02 3.1 % - geodesic : 0.674734E-01 0.224911E-02 5.8 % - ffm_dgemm : 0.827197E-02 0.275732E-03 0.7 % - fmf_dgemm : 0.541631E-01 0.180544E-02 4.7 % - m_diagonalize : 0.165771E-02 0.552570E-04 0.1 % - exchange correlation : 0.231018E-01 0.770060E-03 2.0 % - local pseudopotentials : 0.941753E-04 0.313918E-05 0.0 % - non-local pseudopotentials : 0.661840E-01 0.220613E-02 5.7 % - hartree potentials : 0.927660E-03 0.309220E-04 0.1 % - ion-ion interaction : 0.991700E-01 0.330567E-02 8.6 % - structure factors : 0.240371E-01 0.801237E-03 2.1 % - phase factors : 0.178804E-04 0.596013E-06 0.0 % - masking and packing : 0.257591E-01 0.858637E-03 2.2 % - queue fft : 0.951537E-01 0.317179E-02 8.2 % - queue fft (serial) : 0.647054E-01 0.215685E-02 5.6 % - queue fft (message passing): 0.274084E-01 0.913614E-03 2.4 % - - >>> JOB COMPLETED AT Fri May 17 10:59:32 2013 <<< + total time : 0.363573E+01 0.630108E-02 100.0 % + i/o time : 0.126478E+00 0.219200E-03 3.5 % + FFTs : 0.173906E+00 0.301396E-03 4.8 % + dot products : 0.249461E+00 0.432342E-03 6.9 % + geodesic : 0.357820E+00 0.620138E-03 9.8 % + ffm_dgemm : 0.172848E-01 0.299564E-04 0.5 % + fmf_dgemm : 0.878650E-01 0.152279E-03 2.4 % + mmm_dgemm : 0.317983E-02 0.551096E-05 0.1 % + m_diagonalize : 0.665070E-02 0.115263E-04 0.2 % + exchange correlation : 0.159763E+00 0.276885E-03 4.4 % + local pseudopotentials : 0.494390E-04 0.856828E-07 0.0 % + non-local pseudopotentials : 0.210048E+00 0.364035E-03 5.8 % + hartree potentials : 0.979538E-02 0.169764E-04 0.3 % + ion-ion interaction : 0.384961E-01 0.667177E-04 1.1 % + structure factors : 0.350553E-01 0.607544E-04 1.0 % + phase factors : 0.170900E-04 0.296187E-07 0.0 % + masking and packing : 0.603970E+00 0.104674E-02 16.6 % + queue fft : 0.217086E+01 0.376232E-02 59.7 % + queue fft (serial) : 0.468503E+00 0.811963E-03 12.9 % + queue fft (message passing): 0.167714E+01 0.290665E-02 46.1 % + non-local psp FFM : 0.133295E+00 0.231014E-03 3.7 % + non-local psp FMF : 0.492349E-01 0.853292E-04 1.4 % + non-local psp FFM A : 0.100903E-01 0.174875E-04 0.3 % + non-local psp FFM B : 0.998461E-01 0.173043E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:57 2023 <<< Line search: - step= 1.00 grad=-6.0D-06 hess= 5.5D-07 energy= -38.356831 mode=restrict + step= 1.00 grad=-5.9D-06 hess= 5.3D-07 energy= -38.356831 mode=restrict new step= 4.00 predicted energy= -38.356841 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.08779050 4.08783712 4.08782961 - 2 Si 14.0000 8.17555439 8.17526552 4.08774739 - 3 Si 14.0000 0.00001652 4.08772684 8.17557131 - 4 Si 14.0000 4.08778058 0.00029880 0.00000621 - 5 C 6.0000 6.13146068 6.13164765 6.13200900 - 6 C 6.0000 2.04363569 2.04388312 6.13128344 - 7 C 6.0000 2.04418021 6.13158590 2.04361717 - 8 C 6.0000 6.13186269 2.04399234 2.04425723 - + 1 Si 14.0000 4.08779118 4.08778702 4.08783087 + 2 Si 14.0000 8.17556695 8.17555360 4.08773341 + 3 Si 14.0000 0.00000231 4.08778814 8.17555575 + 4 Si 14.0000 4.08777728 0.00002212 0.00000861 + 5 C 6.0000 6.13168938 6.13173981 6.13169775 + 6 C 6.0000 2.04383831 2.04384596 6.13164400 + 7 C 6.0000 2.04394143 6.13162429 2.04387603 + 8 C 6.0000 6.13166071 2.04395023 2.04389300 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.176 0.000 -0.000 > - a2=< 0.000 8.176 -0.000 > - a3=< -0.000 -0.000 8.176 > + + a1=< 8.176 -0.000 0.000 > + a2=< -0.000 8.176 -0.000 > + a3=< 0.000 -0.000 8.176 > a= 8.176 b= 8.176 c= 8.176 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 546.5 - + reciprocal lattice vectors in a.u. - - b1=< 0.769 -0.000 0.000 > - b2=< -0.000 0.769 0.000 > - b3=< 0.000 0.000 0.769 > - + + b1=< 0.769 0.000 -0.000 > + b2=< 0.000 0.769 0.000 > + b3=< -0.000 0.000 0.769 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -14285,13 +14380,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:32 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:57 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -14305,18 +14402,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -14332,7 +14422,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -14340,36 +14430,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.176 0.000 -0.000 > - a2=< 0.000 8.176 -0.000 > - a3=< -0.000 -0.000 8.176 > - reciprocal: b1=< 0.769 -0.000 0.000 > - b2=< -0.000 0.769 0.000 > - b3=< 0.000 0.000 0.769 > + lattice: a1=< 8.176 -0.000 0.000 > + a2=< -0.000 8.176 -0.000 > + a3=< 0.000 -0.000 8.176 > + reciprocal: b1=< 0.769 0.000 -0.000 > + b2=< 0.000 0.769 0.000 > + b3=< -0.000 0.000 0.769 > lattice: a= 8.176 b= 8.176 c= 8.176 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 546.5 - density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07172013) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -14380,108 +14470,118 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:32 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:58 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835684088E+02 -0.39370E-07 0.12903E-05 - 20 -0.3835684098E+02 -0.51146E-08 0.36187E-08 - 30 -0.3835684101E+02 -0.24766E-08 0.38090E-08 - 40 -0.3835684102E+02 -0.79891E-09 0.45828E-09 + 10 -0.3835684086E+02 -0.12410E-07 0.11759E-05 + 20 -0.3835684086E+02 -0.14211E-13 0.15463E-09 + 30 -0.3835684107E+02 -0.69191E-09 0.15686E-07 + - 10 steepest descent iterations performed + 40 -0.3835684108E+02 0.00000E+00 0.82432E-09 + 50 -0.3835684109E+02 -0.18720E-09 0.55654E-09 + - 10 steepest descent iterations performed + 60 -0.3835684109E+02 0.35527E-14 0.11346E-10 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 70 -0.3835684109E+02 -0.25775E-10 0.88219E-10 + - 10 steepest descent iterations performed + 80 -0.3835684109E+02 -0.86793E-11 0.50886E-10 + 90 -0.3835684109E+02 -0.28454E-10 0.48041E-10 + - 10 steepest descent iterations performed + 100 -0.3835684109E+02 -0.39709E-10 0.12764E-10 + - 10 steepest descent iterations performed + 110 -0.3835684109E+02 0.00000E+00 0.64371E-11 + 120 -0.3835684109E+02 -0.17764E-14 0.29935E-29 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:33 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:52:02 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835684102E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5053762820E+01 ( 0.31586E+00/electron) - hartree energy : 0.5026603366E+01 ( 0.31416E+00/electron) - exc-corr energy : -0.1232183394E+02 ( -0.77011E+00/electron) - ion-ion energy : -0.4216892231E+02 ( -0.52711E+01/ion) + total energy : -0.3835684109E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5053758382E+01 ( 0.31586E+00/electron) + hartree energy : 0.5026596983E+01 ( 0.31416E+00/electron) + exc-corr energy : -0.1232183254E+02 ( -0.77011E+00/electron) + ion-ion energy : -0.4216892388E+02 ( -0.52711E+01/ion) - kinetic (planewave) : 0.2431665672E+02 ( 0.15198E+01/electron) - V_local (planewave) : -0.1580409005E+02 ( -0.98776E+00/electron) - V_nl (planewave) : 0.2594745190E+01 ( 0.16217E+00/electron) - V_Coul (planewave) : 0.1005320673E+02 ( 0.62833E+00/electron) - V_xc. (planewave) : -0.1610675578E+02 ( -0.10067E+01/electron) - Virial Coefficient : -0.7921686818E+00 + kinetic (planewave) : 0.2431665694E+02 ( 0.15198E+01/electron) + V_local (planewave) : -0.1580407538E+02 ( -0.98775E+00/electron) + V_nl (planewave) : 0.2594736792E+01 ( 0.16217E+00/electron) + V_Coul (planewave) : 0.1005319397E+02 ( 0.62832E+00/electron) + V_xc. (planewave) : -0.1610675393E+02 ( -0.10067E+01/electron) + Virial Coefficient : -0.7921688661E+00 orbital energies: - 0.3689767E+00 ( 10.040eV) - 0.3689761E+00 ( 10.040eV) - 0.3689757E+00 ( 10.040eV) - 0.2440227E+00 ( 6.640eV) - 0.2440196E+00 ( 6.640eV) - 0.2440141E+00 ( 6.640eV) + 0.3689765E+00 ( 10.040eV) + 0.3689758E+00 ( 10.040eV) + 0.3689755E+00 ( 10.040eV) + 0.2440140E+00 ( 6.640eV) + 0.2440135E+00 ( 6.640eV) + 0.2440126E+00 ( 6.640eV) + 0.2440124E+00 ( 6.640eV) 0.2440115E+00 ( 6.640eV) - 0.2440054E+00 ( 6.640eV) - 0.2440025E+00 ( 6.640eV) - 0.6853541E-01 ( 1.865eV) - 0.6853479E-01 ( 1.865eV) - 0.6853353E-01 ( 1.865eV) - -0.1301391E-01 ( -0.354eV) - -0.1301391E-01 ( -0.354eV) - -0.1301392E-01 ( -0.354eV) - -0.2106848E+00 ( -5.733eV) + 0.2440109E+00 ( 6.640eV) + 0.6853451E-01 ( 1.865eV) + 0.6853448E-01 ( 1.865eV) + 0.6853446E-01 ( 1.865eV) + -0.1301407E-01 ( -0.354eV) + -0.1301408E-01 ( -0.354eV) + -0.1301410E-01 ( -0.354eV) + -0.2106849E+00 ( -5.733eV) - Total PSPW energy : -0.3835684102E+02 + Total PSPW energy : -0.3835684109E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0001, 0.0002 ) au -|mu| = 0.0003 au, 0.0007 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( -0.0000, -1.0219, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0001, 0.0002 ) au -|mu| = 0.0003 au, 0.0007 Debye +mu = ( -0.0000, -32.7022, 0.0001 ) au +|mu| = 32.7022 au, 83.1160 Debye -Translation force removed: ( 0.00000 0.00000 -0.00000) +Translation force removed: ( 0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00000 -0.00001 -0.00000 ) - 2 Si ( 0.00000 0.00003 0.00001 ) - 3 Si ( -0.00000 0.00001 0.00000 ) - 4 Si ( 0.00000 -0.00004 0.00000 ) - 5 C ( 0.00004 0.00001 -0.00005 ) - 6 C ( 0.00004 -0.00000 0.00007 ) - 7 C ( -0.00005 0.00002 0.00004 ) - 8 C ( -0.00003 -0.00002 -0.00007 ) - C.O.M. ( 0.00000 -0.00000 0.00000 ) + 1 Si ( -0.000001 0.000001 -0.000008 ) + 2 Si ( -0.000000 0.000003 0.000006 ) + 3 Si ( -0.000001 0.000000 0.000001 ) + 4 Si ( 0.000001 -0.000002 -0.000003 ) + 5 C ( -0.000003 -0.000018 -0.000005 ) + 6 C ( 0.000016 0.000013 0.000010 ) + 7 C ( -0.000014 0.000016 0.000005 ) + 8 C ( 0.000005 -0.000017 0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.158194E-03 - |F|/nion = 0.197743E-04 - max|Fatom|= 0.836768E-04 ( 0.004eV/Angstrom) + |F| = 0.419601E-04 + |F|/nion = 0.524502E-05 + max|Fatom|= 0.229344E-04 ( 0.001eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -14491,69 +14591,71 @@ Translation force removed: ( 0.00000 0.00000 -0.00000) ============= total gradient ============== - S = ( 0.00042 0.00000 -0.00000 ) - ( 0.00000 0.00042 -0.00000 ) - ( -0.00000 -0.00000 0.00042 ) + S = ( 0.00042 -0.00000 0.00000 ) + ( -0.00000 0.00042 -0.00000 ) + ( 0.00000 -0.00000 0.00042 ) =================================================== - |S| = 0.73105E-03 - pressure = 0.422E-03 au - = 0.124E+00 Mbar - = 0.124E+02 GPa + |S| = 0.73297E-03 + pressure = 0.423E-03 au + = 0.125E+00 Mbar + = 0.125E+02 GPa = 0.123E+06 atm - + dE/da = 0.00042 dE/db = 0.00042 dE/dc = 0.00042 dE/dalpha = 0.00000 - dE/dbeta = 0.00000 - dE/dgamma = -0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + dE/dbeta = -0.00000 + dE/dgamma = 0.00000 + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:52 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.163160 -2.163136 -2.163139 -Si -0.000010 -0.000163 2.163142 -Si 0.000009 2.163131 -0.000001 -Si 2.163159 0.000158 0.000003 -C -1.081697 -1.081598 -1.081406 -C 1.081445 1.081576 -1.081791 -C 1.081733 -1.081631 1.081435 -C -1.081484 1.081634 1.081774 + + 8 + +Si -2.163160 -2.163161 -2.163139 +Si -0.000003 -0.000010 2.163134 +Si 0.000001 -2.163161 -0.000008 +Si 2.163158 0.000012 0.000005 +C -1.081576 -1.081549 -1.081571 +C 1.081552 1.081557 -1.081600 +C 1.081607 -1.081610 1.081572 +C -1.081591 1.081612 1.081581 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -14569,43 +14671,43 @@ C -1.081484 1.081634 1.081774 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.01316 -0.07942 0.06819 -0.04694 + 1 Si 1 0.01317 -0.07349 -0.05169 0.07137 s - 2 Si 0 0.00000 0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01313 -0.07910 0.06831 -0.04699 + 2 Si 1 0.01316 -0.07348 -0.05169 0.07137 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01316 -0.07904 0.06866 -0.04693 + 3 Si 1 0.01317 -0.07348 -0.05167 0.07139 s - 4 Si 0 0.00000 -0.00002 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01321 -0.07937 0.06856 -0.04701 + 4 Si 1 0.01317 -0.07351 -0.05168 0.07135 s - 5 C 0 0.00000 -0.00004 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23689 0.33608 -0.29026 0.19922 + 5 C 1 0.23684 0.31170 0.21920 -0.30271 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23682 0.33601 -0.29025 0.19917 + 6 C 1 0.23684 0.31169 0.21920 -0.30272 s - 7 C 0 0.00000 0.00007 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23679 0.33602 -0.29020 0.19915 + 7 C 1 0.23682 0.31169 0.21919 -0.30271 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23684 0.33607 -0.29019 0.19920 + 8 C 1 0.23684 0.31170 0.21920 -0.30271 === DISTRIBUTION === - 1(Si ) 0.0132 2(Si ) 0.0131 3(Si ) 0.0132 4(Si ) 0.0132 - 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -14623,41 +14725,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00001 px pz py - 1 Si 1 0.01315 -0.00521 0.06087 0.09707 + 1 Si 1 0.01317 -0.03256 0.10228 0.04055 s - 2 Si 0 0.00000 -0.00006 + 2 Si 0 0.00000 -0.00001 px pz py - 2 Si 1 0.01317 -0.00482 0.06088 0.09718 + 2 Si 1 0.01317 -0.03254 0.10228 0.04056 s - 3 Si 0 0.00000 -0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01316 -0.00475 0.06092 0.09709 + 3 Si 1 0.01317 -0.03252 0.10229 0.04056 s - 4 Si 0 0.00000 0.00005 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01318 -0.00516 0.06091 0.09719 + 4 Si 1 0.01317 -0.03256 0.10228 0.04055 s - 5 C 0 0.00000 -0.00007 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23679 0.02106 -0.25820 -0.41193 + 5 C 1 0.23683 0.13801 -0.43381 -0.17202 s - 6 C 0 0.00000 0.00004 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23679 0.02122 -0.25819 -0.41192 + 6 C 1 0.23683 0.13804 -0.43381 -0.17200 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23688 0.02122 -0.25831 -0.41196 + 7 C 1 0.23684 0.13804 -0.43382 -0.17202 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23686 0.02104 -0.25830 -0.41194 + 8 C 1 0.23683 0.13801 -0.43381 -0.17200 === DISTRIBUTION === 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 - 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2369 8(C ) 0.2369 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -14673,95 +14775,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01315 -0.08262 -0.06929 0.03909 - s - 2 Si 0 0.00000 -0.00001 - px pz py - 2 Si 1 0.01321 -0.08301 -0.06920 0.03907 - s - 3 Si 0 0.00000 -0.00001 - px pz py - 3 Si 1 0.01318 -0.08307 -0.06892 0.03910 - s - 4 Si 0 0.00000 0.00002 - px pz py - 4 Si 1 0.01313 -0.08271 -0.06904 0.03905 - s - 5 C 0 0.00000 0.00002 - px pz py - 5 C 1 0.23682 0.35134 0.29312 -0.16571 - s - 6 C 0 0.00000 -0.00004 - px pz py - 6 C 1 0.23689 0.35140 0.29312 -0.16578 - s - 7 C 0 0.00000 -0.00003 - px pz py - 7 C 1 0.23683 0.35139 0.29307 -0.16572 - s - 8 C 0 0.00000 0.00005 - px pz py - 8 C 1 0.23680 0.35135 0.29309 -0.16569 - - -=== DISTRIBUTION === - - 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0131 - 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2368 8(C ) 0.2368 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24402E+00 ( 6.640eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00001 - px pz py - 1 Si 1 0.09182 0.22651 0.20072 0.01508 + 1 Si 1 0.01316 0.08188 -0.00572 0.08017 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.08947 0.22123 -0.20068 -0.01603 + 2 Si 1 0.01317 0.08190 -0.00573 0.08017 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.11042 -0.22118 0.24753 -0.01507 + 3 Si 1 0.01317 0.08191 -0.00574 0.08015 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.11283 -0.22655 -0.24749 0.01602 + 4 Si 1 0.01317 0.08187 -0.00574 0.08019 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.13325 -0.27132 -0.02212 -0.24321 + 5 C 1 0.23684 -0.34732 0.02431 -0.34002 s - 6 C 0 0.00000 0.00003 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.16472 0.27246 0.02207 -0.29999 + 6 C 1 0.23683 -0.34732 0.02432 -0.34002 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.13364 -0.27247 0.01562 0.24321 + 7 C 1 0.23683 -0.34732 0.02431 -0.34002 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.16385 0.27130 -0.01566 0.29999 + 8 C 1 0.23683 -0.34732 0.02431 -0.34002 === DISTRIBUTION === - 1(Si ) 0.0918 2(Si ) 0.0895 3(Si ) 0.1104 4(Si ) 0.1128 - 5(C ) 0.1333 6(C ) 0.1647 7(C ) 0.1336 8(C ) 0.1638 + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -14773,47 +14823,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24402E+00 ( 6.640eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24401E+00 ( 6.640eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.09371 -0.20525 0.22661 -0.01537 + 1 Si 1 0.06364 0.16909 -0.04218 0.18239 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.11283 0.24638 -0.22667 -0.02730 + 2 Si 1 0.13957 -0.27406 0.04218 0.25036 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.10804 -0.24643 -0.21697 0.01537 + 3 Si 1 0.10922 0.27406 0.02910 -0.18239 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.08996 0.20519 0.21705 0.02731 + 4 Si 1 0.09212 -0.16909 -0.02910 -0.25036 s - 5 C 0 0.00000 -0.00004 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.15804 0.02007 0.26671 -0.29411 + 5 C 1 0.12804 -0.25458 -0.22759 0.10692 s - 6 C 0 0.00000 -0.00004 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.13175 0.03176 -0.26672 0.24413 + 6 C 1 0.12536 -0.27045 0.22759 0.02044 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.16658 -0.03170 0.28121 0.29411 + 7 C 1 0.18070 0.27045 -0.31005 -0.10692 s - 8 C 0 0.00000 0.00005 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13908 -0.02002 -0.28121 -0.24415 + 8 C 1 0.16136 0.25458 0.31005 -0.02043 === DISTRIBUTION === - 1(Si ) 0.0937 2(Si ) 0.1128 3(Si ) 0.1080 4(Si ) 0.0900 - 5(C ) 0.1580 6(C ) 0.1318 7(C ) 0.1666 8(C ) 0.1391 + 1(Si ) 0.0636 2(Si ) 0.1396 3(Si ) 0.1092 4(Si ) 0.0921 + 5(C ) 0.1280 6(C ) 0.1254 7(C ) 0.1807 8(C ) 0.1614 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24401E+00 ( 6.640eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.12640 -0.26868 -0.08269 -0.21765 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.06079 -0.15850 0.08268 0.16981 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.09441 0.15850 -0.14804 0.21765 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.12294 0.26869 0.14804 -0.16980 + s + 5 C 0 0.00000 -0.00001 + px pz py + 5 C 1 0.16786 0.16899 0.30188 0.21949 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.19271 -0.11094 -0.30187 0.29878 + s + 7 C 0 0.00000 -0.00001 + px pz py + 7 C 1 0.08877 0.11093 -0.16820 -0.21949 + s + 8 C 0 0.00000 0.00001 + px pz py + 8 C 1 0.14612 -0.16899 0.16820 -0.29878 + + +=== DISTRIBUTION === + + 1(Si ) 0.1264 2(Si ) 0.0608 3(Si ) 0.0944 4(Si ) 0.1229 + 5(C ) 0.1679 6(C ) 0.1927 7(C ) 0.0888 8(C ) 0.1461 == ANGULAR MOMENTUM POPULATIONS === @@ -14829,43 +14931,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 0.00001 px pz py - 1 Si 1 0.00361 -0.00998 -0.05840 -0.01014 + 1 Si 1 0.12949 0.02133 -0.34666 -0.09416 s - 2 Si 0 0.00000 -0.00007 + 2 Si 0 0.00000 0.00001 px pz py - 2 Si 1 0.20174 0.01138 0.05839 -0.44520 + 2 Si 1 0.13290 -0.05832 0.34666 -0.09655 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00056 -0.01137 0.01811 0.01014 + 3 Si 1 0.07232 0.05833 0.24505 0.09416 s - 4 Si 0 0.00000 -0.00007 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.19863 0.00998 -0.01811 0.44519 + 4 Si 1 0.06983 -0.02133 -0.24505 0.09655 s - 5 C 0 0.00000 0.00004 + 5 C 0 0.00000 -0.00001 px pz py - 5 C 1 0.15545 0.30065 -0.25095 0.04562 + 5 C 1 0.17938 0.17732 -0.04976 0.38139 s - 6 C 0 0.00000 0.00005 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.12861 0.25178 0.25096 -0.04730 + 6 C 1 0.11863 0.05405 0.04977 -0.33650 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.14212 -0.25178 0.27687 -0.04551 + 7 C 1 0.15058 -0.05405 -0.04687 -0.38139 s - 8 C 0 0.00000 0.00004 + 8 C 0 0.00000 -0.00001 px pz py - 8 C 1 0.16928 -0.30065 -0.27687 0.04720 + 8 C 1 0.14687 -0.17733 0.04686 0.33650 === DISTRIBUTION === - 1(Si ) 0.0036 2(Si ) 0.2017 3(Si ) 0.0006 4(Si ) 0.1986 - 5(C ) 0.1555 6(C ) 0.1286 7(C ) 0.1421 8(C ) 0.1693 + 1(Si ) 0.1295 2(Si ) 0.1329 3(Si ) 0.0723 4(Si ) 0.0698 + 5(C ) 0.1794 6(C ) 0.1186 7(C ) 0.1506 8(C ) 0.1469 == ANGULAR MOMENTUM POPULATIONS === @@ -14881,43 +14983,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00001 + 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.19692 -0.04493 -0.01596 -0.44118 + 1 Si 1 0.08837 -0.01286 0.23738 -0.17850 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.00070 0.01330 0.01594 0.01634 + 2 Si 1 0.07205 -0.01650 -0.23738 0.12423 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.19972 -0.01327 0.07012 0.44117 + 3 Si 1 0.13032 0.01651 0.31335 0.17849 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00720 0.04493 -0.07010 -0.01634 + 4 Si 1 0.11379 0.01286 -0.31335 -0.12423 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15354 0.22485 0.31286 0.07141 + 5 C 1 0.12770 -0.30116 0.18142 0.06391 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18340 0.29056 -0.31286 -0.03301 + 6 C 1 0.16841 0.36700 -0.18143 -0.02827 s 7 C 0 0.00000 0.00001 px pz py - 7 C 1 0.14820 -0.29058 -0.24222 -0.07139 + 7 C 1 0.17332 -0.36701 -0.18584 -0.06391 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.11032 -0.22486 0.24222 0.03300 + 8 C 1 0.12604 0.30116 0.18585 0.02827 === DISTRIBUTION === - 1(Si ) 0.1969 2(Si ) 0.0007 3(Si ) 0.1997 4(Si ) 0.0072 - 5(C ) 0.1535 6(C ) 0.1834 7(C ) 0.1482 8(C ) 0.1103 + 1(Si ) 0.0884 2(Si ) 0.0721 3(Si ) 0.1303 4(Si ) 0.1138 + 5(C ) 0.1277 6(C ) 0.1684 7(C ) 0.1733 8(C ) 0.1260 == ANGULAR MOMENTUM POPULATIONS === @@ -14933,95 +15035,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.11253 0.25510 0.20371 -0.07715 + 1 Si 1 0.11999 0.26077 -0.08623 -0.21106 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.07844 -0.18700 -0.20363 -0.04480 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.09370 0.18695 -0.22978 0.07714 - s - 4 Si 0 0.00000 -0.00001 - px pz py - 4 Si 1 0.11987 -0.25513 0.22971 0.04480 - s - 5 C 0 0.00000 0.00003 - px pz py - 5 C 1 0.16242 0.08981 -0.24857 -0.30425 - s - 6 C 0 0.00000 0.00004 - px pz py - 6 C 1 0.11426 0.05817 0.24855 0.22158 - s - 7 C 0 0.00000 -0.00002 - px pz py - 7 C 1 0.17879 -0.05814 -0.28780 0.30427 - s - 8 C 0 0.00000 -0.00003 - px pz py - 8 C 1 0.13999 -0.08978 0.28780 -0.22159 - - -=== DISTRIBUTION === - - 1(Si ) 0.1125 2(Si ) 0.0784 3(Si ) 0.0937 4(Si ) 0.1199 - 5(C ) 0.1624 6(C ) 0.1143 7(C ) 0.1788 8(C ) 0.1400 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24400E+00 ( 6.640eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00001 - px pz py - 1 Si 1 0.10824 -0.20408 0.25588 0.03338 - s - 2 Si 0 0.00000 -0.00001 - px pz py - 2 Si 1 0.12362 -0.23947 -0.25589 -0.02816 + 2 Si 1 0.07818 0.19120 0.08624 0.18489 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09437 0.23952 0.18943 -0.03339 + 3 Si 1 0.09265 -0.19119 -0.10743 0.21107 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.07831 0.20401 -0.18946 0.02816 + 4 Si 1 0.11373 -0.26076 0.10743 -0.18490 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.13049 -0.27331 -0.05883 0.22876 + 5 C 1 0.13937 0.13335 0.19800 -0.28703 s - 6 C 0 0.00000 0.00003 + 6 C 0 0.00000 -0.00001 px pz py - 6 C 1 0.17045 0.26699 0.05884 0.30937 + 6 C 1 0.11781 -0.10161 -0.19799 -0.26131 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.12386 -0.26698 0.01585 -0.22876 + 7 C 1 0.17246 0.10160 -0.28241 0.28702 s 8 C 0 0.00000 -0.00001 px pz py - 8 C 1 0.17067 0.27333 -0.01582 -0.30937 + 8 C 1 0.16582 -0.13336 0.28240 0.26132 === DISTRIBUTION === - 1(Si ) 0.1082 2(Si ) 0.1236 3(Si ) 0.0944 4(Si ) 0.0783 - 5(C ) 0.1305 6(C ) 0.1705 7(C ) 0.1239 8(C ) 0.1707 + 1(Si ) 0.1200 2(Si ) 0.0782 3(Si ) 0.0926 4(Si ) 0.1137 + 5(C ) 0.1394 6(C ) 0.1178 7(C ) 0.1725 8(C ) 0.1658 == ANGULAR MOMENTUM POPULATIONS === @@ -15033,47 +15083,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18405E+01 E= 0.68535E-01 ( 1.865eV) +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24401E+00 ( 6.640eV) NO ATOM L POPULATION s - 1 Si 0 0.00178 0.04215 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00011 + 1 Si 1 0.07892 -0.18129 -0.09846 0.19067 s - 2 Si 0 0.06502 0.25499 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00000 -0.00000 -0.00001 0.00013 + 2 Si 1 0.12332 0.24861 0.09846 0.22764 s - 3 Si 0 0.01506 0.12271 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00000 0.00001 -0.00000 -0.00013 + 3 Si 1 0.10789 -0.24862 0.09861 -0.19067 s - 4 Si 0 0.17627 -0.41985 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00003 + 4 Si 1 0.09441 0.18130 -0.09861 -0.22763 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18549 -0.32017 0.25188 0.13978 + 5 C 1 0.15084 -0.25385 0.28322 0.07871 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00001 px pz py - 6 C 1 0.18545 0.32015 0.25187 -0.13971 + 6 C 1 0.17028 -0.25366 -0.28321 -0.16039 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.18549 0.32017 -0.25188 0.13978 + 7 C 1 0.12736 0.25366 0.23837 -0.07871 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18545 -0.32014 -0.25186 -0.13971 + 8 C 1 0.14698 0.25384 -0.23837 0.16039 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.0650 3(Si ) 0.0151 4(Si ) 0.1763 - 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1854 + 1(Si ) 0.0789 2(Si ) 0.1233 3(Si ) 0.1079 4(Si ) 0.0944 + 5(C ) 0.1508 6(C ) 0.1703 7(C ) 0.1274 8(C ) 0.1470 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68535E-01 ( 1.865eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00469 -0.06851 + px pz py + 1 Si 1 0.00000 -0.00000 0.00002 -0.00001 + s + 2 Si 0 0.16938 0.41156 + px pz py + 2 Si 1 0.00000 0.00000 -0.00001 0.00000 + s + 3 Si 0 0.00351 -0.05926 + px pz py + 3 Si 1 0.00000 0.00000 -0.00001 -0.00001 + s + 4 Si 0 0.08054 -0.28379 + px pz py + 4 Si 1 0.00000 0.00000 -0.00002 0.00001 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18547 -0.29863 0.29080 -0.10830 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18548 0.29863 0.29080 0.10831 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18546 0.29862 -0.29079 -0.10830 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18546 -0.29863 -0.29079 0.10830 + + +=== DISTRIBUTION === + + 1(Si ) 0.0047 2(Si ) 0.1694 3(Si ) 0.0035 4(Si ) 0.0805 + 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 == ANGULAR MOMENTUM POPULATIONS === @@ -15085,46 +15187,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68535E-01 ( 1.865eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68534E-01 ( 1.865eV) NO ATOM L POPULATION s - 1 Si 0 0.00173 0.04154 + 1 Si 0 0.00039 0.01966 px pz py - 1 Si 1 0.00000 0.00001 -0.00002 0.00008 + 1 Si 1 0.00000 -0.00000 -0.00001 -0.00000 s - 2 Si 0 0.10862 -0.32958 + 2 Si 0 0.01819 -0.13488 px pz py - 2 Si 1 0.00000 -0.00001 0.00001 0.00008 + 2 Si 1 0.00000 0.00000 -0.00000 0.00001 s - 3 Si 0 0.14029 0.37455 + 3 Si 0 0.15909 0.39886 px pz py - 3 Si 1 0.00000 -0.00000 0.00001 0.00003 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00749 -0.08652 + 4 Si 0 0.08045 -0.28364 px pz py - 4 Si 1 0.00000 0.00001 0.00001 -0.00017 + 4 Si 1 0.00000 0.00000 0.00001 -0.00001 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18546 -0.03816 -0.24413 0.35270 + 5 C 1 0.18547 -0.22377 -0.09767 0.35477 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18549 0.03809 -0.24418 -0.35272 + 6 C 1 0.18547 0.22377 -0.09767 -0.35476 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18545 0.03816 0.24413 0.35270 + 7 C 1 0.18547 0.22377 0.09767 0.35476 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18548 -0.03810 0.24417 -0.35272 + 8 C 1 0.18547 -0.22377 0.09767 -0.35476 === DISTRIBUTION === - 1(Si ) 0.0017 2(Si ) 0.1086 3(Si ) 0.1403 4(Si ) 0.0075 + 1(Si ) 0.0004 2(Si ) 0.0182 3(Si ) 0.1591 4(Si ) 0.0805 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -15141,42 +15243,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19009 -0.43599 + 1 Si 0 0.18851 -0.43418 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00001 + 1 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 2 Si 0 0.01995 0.14125 + 2 Si 0 0.00602 0.07758 px pz py - 2 Si 1 0.00000 -0.00001 0.00002 -0.00009 + 2 Si 1 0.00000 -0.00000 0.00002 -0.00001 s - 3 Si 0 0.03824 0.19556 + 3 Si 0 0.03099 0.17604 px pz py - 3 Si 1 0.00000 0.00000 -0.00002 0.00002 + 3 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 4 Si 0 0.00984 0.09917 + 4 Si 0 0.03260 0.18056 px pz py - 4 Si 1 0.00000 0.00000 -0.00001 0.00006 + 4 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18546 -0.28549 -0.24985 -0.20379 + 5 C 1 0.18546 -0.21498 -0.30227 -0.21882 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18547 0.28552 -0.24982 0.20381 + 6 C 1 0.18546 0.21498 -0.30227 0.21882 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18547 0.28549 0.24985 -0.20380 + 7 C 1 0.18547 0.21499 0.30228 -0.21882 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18548 -0.28553 0.24983 0.20381 + 8 C 1 0.18547 -0.21499 0.30228 0.21882 === DISTRIBUTION === - 1(Si ) 0.1901 2(Si ) 0.0200 3(Si ) 0.0382 4(Si ) 0.0098 + 1(Si ) 0.1885 2(Si ) 0.0060 3(Si ) 0.0310 4(Si ) 0.0326 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -15193,43 +15295,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00001 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17323 0.04001 -0.41387 0.01844 + 1 Si 1 0.17323 -0.14289 0.23805 0.31007 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17323 -0.03999 -0.41387 -0.01844 + 2 Si 1 0.17323 0.14289 0.23805 -0.31007 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17323 -0.03999 0.41388 0.01844 + 3 Si 1 0.17323 0.14289 -0.23805 0.31007 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17323 0.04001 0.41387 -0.01844 + 4 Si 1 0.17323 -0.14289 -0.23805 -0.31007 s - 5 C 0 0.05599 0.23662 + 5 C 0 0.07277 -0.26976 px pz py - 5 C 1 0.00000 -0.00002 0.00007 -0.00001 + 5 C 1 0.00000 0.00000 -0.00000 -0.00001 s - 6 C 0 0.09886 0.31442 + 6 C 0 0.00223 -0.04718 px pz py - 6 C 1 0.00000 -0.00001 -0.00009 0.00001 + 6 C 1 0.00000 0.00000 0.00000 -0.00001 s - 7 C 0 0.06821 -0.26116 + 7 C 0 0.02047 -0.14307 px pz py - 7 C 1 0.00000 -0.00000 0.00005 -0.00000 + 7 C 1 0.00000 -0.00001 -0.00000 0.00001 s - 8 C 0 0.08403 -0.28987 + 8 C 0 0.21161 0.46001 px pz py - 8 C 1 0.00000 -0.00002 -0.00008 0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00001 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0560 6(C ) 0.0989 7(C ) 0.0682 8(C ) 0.0840 + 5(C ) 0.0728 6(C ) 0.0022 7(C ) 0.0205 8(C ) 0.2116 == ANGULAR MOMENTUM POPULATIONS === @@ -15245,43 +15347,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17323 -0.41394 -0.04069 -0.01507 + 1 Si 1 0.17323 0.39059 0.07355 0.12354 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17323 0.41394 -0.04069 0.01507 + 2 Si 1 0.17323 -0.39059 0.07355 -0.12353 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17323 0.41394 0.04067 -0.01507 + 3 Si 1 0.17323 -0.39059 -0.07355 0.12353 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17323 -0.41394 0.04066 0.01507 + 4 Si 1 0.17323 0.39059 -0.07355 -0.12353 s - 5 C 0 0.09777 0.31268 + 5 C 0 0.15305 -0.39122 px pz py - 5 C 1 0.00000 -0.00005 0.00002 -0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00001 s - 6 C 0 0.06683 -0.25852 + 6 C 0 0.08602 0.29329 px pz py - 6 C 1 0.00000 0.00005 0.00001 -0.00000 + 6 C 1 0.00000 -0.00001 0.00000 -0.00001 s - 7 C 0 0.08562 -0.29261 + 7 C 0 0.05141 0.22674 px pz py - 7 C 1 0.00000 -0.00006 0.00003 0.00001 + 7 C 1 0.00000 0.00001 -0.00000 0.00000 s - 8 C 0 0.05686 0.23845 + 8 C 0 0.01659 -0.12882 px pz py - 8 C 1 0.00000 0.00004 0.00002 0.00000 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0978 6(C ) 0.0668 7(C ) 0.0856 8(C ) 0.0569 + 5(C ) 0.1530 6(C ) 0.0860 7(C ) 0.0514 8(C ) 0.0166 == ANGULAR MOMENTUM POPULATIONS === @@ -15297,43 +15399,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00001 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17323 0.01679 -0.01689 -0.41553 + 1 Si 1 0.17323 -0.01586 -0.33340 0.24865 s - 2 Si 0 0.00000 -0.00004 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17323 -0.01679 -0.01689 0.41553 + 2 Si 1 0.17323 0.01586 -0.33340 -0.24865 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17323 -0.01679 0.01689 -0.41553 + 3 Si 1 0.17323 0.01586 0.33340 0.24865 s - 4 Si 0 0.00000 0.00003 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17323 0.01679 0.01689 0.41553 + 4 Si 1 0.17323 -0.01586 0.33340 -0.24865 s - 5 C 0 0.07655 0.27668 + 5 C 0 0.00449 0.06698 px pz py - 5 C 1 0.00000 0.00003 -0.00005 -0.00001 + 5 C 1 0.00000 -0.00001 0.00001 -0.00001 s - 6 C 0 0.06462 -0.25420 + 6 C 0 0.14206 0.37691 px pz py - 6 C 1 0.00000 -0.00003 -0.00004 -0.00000 + 6 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 7 C 0 0.07648 0.27655 + 7 C 0 0.15843 -0.39803 px pz py - 7 C 1 0.00000 -0.00003 0.00005 -0.00002 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.08942 -0.29904 + 8 C 0 0.00210 -0.04586 px pz py - 8 C 1 0.00000 0.00003 0.00004 -0.00003 + 8 C 1 0.00000 -0.00001 -0.00000 0.00001 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0766 6(C ) 0.0646 7(C ) 0.0765 8(C ) 0.0894 + 5(C ) 0.0045 6(C ) 0.1421 7(C ) 0.1584 8(C ) 0.0021 == ANGULAR MOMENTUM POPULATIONS === @@ -15353,25 +15455,25 @@ NO ATOM L POPULATION px pz py 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.15188 -0.38972 + 2 Si 0 0.15189 -0.38972 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00001 + 2 Si 1 0.00000 0.00000 0.00000 0.00000 s 3 Si 0 0.15189 -0.38972 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 4 Si 0 0.15188 -0.38972 + 4 Si 0 0.15189 -0.38972 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s 5 C 0 0.09811 -0.31323 px pz py - 5 C 1 0.00000 0.00000 -0.00000 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 6 C 0 0.09811 -0.31323 px pz py - 6 C 1 0.00000 0.00000 0.00000 -0.00000 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s 7 C 0 0.09811 -0.31323 px pz py @@ -15379,7 +15481,7 @@ NO ATOM L POPULATION s 8 C 0 0.09811 -0.31323 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === @@ -15392,22 +15494,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51147 0.34547 1.16599 - 1 Si DOWN 1.51147 0.34547 1.16599 - 2 Si UP 1.51148 0.34548 1.16601 - 2 Si DOWN 1.51148 0.34548 1.16601 + 1 Si UP 1.51148 0.34548 1.16600 + 1 Si DOWN 1.51148 0.34548 1.16600 + 2 Si UP 1.51148 0.34548 1.16600 + 2 Si DOWN 1.51148 0.34548 1.16600 3 Si UP 1.51148 0.34548 1.16600 3 Si DOWN 1.51148 0.34548 1.16600 - 4 Si UP 1.51149 0.34548 1.16601 - 4 Si DOWN 1.51149 0.34548 1.16601 + 4 Si UP 1.51148 0.34548 1.16600 + 4 Si DOWN 1.51148 0.34548 1.16600 5 C UP 2.48852 0.32842 2.16010 5 C DOWN 2.48852 0.32842 2.16010 6 C UP 2.48852 0.32842 2.16010 @@ -15425,7 +15527,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.85% 83.15% 0.00% 0.00% UP 16.85% 83.15% 0.00% 0.00% TOTAL 16.85% 83.15% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -15434,72 +15536,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.822 4.000 1.178 - 2 Si -2.822 4.000 1.178 - 3 Si -2.822 4.000 1.178 - 4 Si -2.822 4.000 1.178 - 5 C -5.179 4.000 -1.179 - 6 C -5.178 4.000 -1.178 - 7 C -5.178 4.000 -1.178 - 8 C -5.178 4.000 -1.178 + 1 Si -2.586 4.000 1.414 + 2 Si -2.586 4.000 1.414 + 3 Si -2.586 4.000 1.414 + 4 Si -2.586 4.000 1.414 + 5 C -5.414 4.000 -1.414 + 6 C -5.414 4.000 -1.414 + 7 C -5.414 4.000 -1.414 + 8 C -5.414 4.000 -1.414 Total Q -32.000 32.000 0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -3.001 7.537 -7.358 - 2 Si 4.000 -2.999 7.535 -7.357 - 3 Si 4.000 -2.999 7.535 -7.357 - 4 Si 4.000 -3.000 7.536 -7.358 - 5 C 4.000 0.713 -0.509 -5.382 - 6 C 4.000 0.720 -0.522 -5.376 - 7 C 4.000 0.718 -0.518 -5.378 - 8 C 4.000 0.718 -0.519 -5.377 + 1 Si 4.000 2.149 -1.371 -3.365 + 2 Si 4.000 2.149 -1.371 -3.365 + 3 Si 4.000 2.149 -1.371 -3.365 + 4 Si 4.000 2.149 -1.371 -3.365 + 5 C 4.000 1.983 -2.339 -5.058 + 6 C 4.000 1.983 -2.339 -5.058 + 7 C 4.000 1.983 -2.339 -5.058 + 8 C 4.000 1.983 -2.339 -5.058 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00001 ) - (ion) =( 0.00000 0.00002 0.00002 ) - (electronic) =( -0.00000 -0.00003 -0.00002 ) - 2 Si Atomic Electric Field =( 0.00000 0.00005 0.00001 ) - (ion) =( -0.00001 -0.00013 -0.00002 ) - (electronic) =( 0.00001 0.00018 0.00002 ) - 3 Si Atomic Electric Field =( -0.00000 0.00001 0.00000 ) - (ion) =( 0.00001 -0.00002 -0.00000 ) - (electronic) =( -0.00001 0.00003 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00005 -0.00000 ) - (ion) =( -0.00000 0.00012 0.00000 ) - (electronic) =( 0.00000 -0.00018 -0.00000 ) - 5 C Atomic Electric Field =( -0.00002 -0.00004 -0.00001 ) - (ion) =( 0.00001 0.00002 0.00001 ) - (electronic) =( -0.00003 -0.00006 -0.00001 ) - 6 C Atomic Electric Field =( -0.00000 0.00003 -0.00005 ) - (ion) =( -0.00000 -0.00002 0.00002 ) - (electronic) =( -0.00000 0.00005 -0.00007 ) - 7 C Atomic Electric Field =( 0.00003 -0.00004 0.00001 ) - (ion) =( -0.00001 0.00002 -0.00001 ) - (electronic) =( 0.00004 -0.00006 0.00002 ) - 8 C Atomic Electric Field =( -0.00000 0.00004 0.00005 ) - (ion) =( 0.00000 -0.00002 -0.00002 ) - (electronic) =( -0.00000 0.00006 0.00007 ) + 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00001 ) + (ion) =( 0.00000 0.00000 0.00002 ) + (electronic) =( -0.00000 -0.00000 -0.00003 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00001 ) + (ion) =( -0.00000 -0.00001 -0.00002 ) + (electronic) =( 0.00000 0.00001 0.00003 ) + 3 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00001 ) + (electronic) =( -0.00000 -0.00000 0.00001 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00001 0.00000 ) + (electronic) =( 0.00000 -0.00001 -0.00001 ) + 5 C Atomic Electric Field =( 0.00000 0.00001 0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00001 0.00000 ) + 6 C Atomic Electric Field =( -0.00001 -0.00001 -0.00001 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00001 -0.00001 -0.00001 ) + 7 C Atomic Electric Field =( 0.00001 -0.00001 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00001 -0.00001 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00001 0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00001 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -15507,46 +15609,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.478957E+00 - main loop : 0.210846E+01 - epilogue : 0.286796E+00 - total : 0.287422E+01 - cputime/step: 0.260304E-01 ( 81 evalulations, 36 linesearches) + prologue : 0.133147E+00 + main loop : 0.478030E+01 + epilogue : 0.161204E+00 + total : 0.507465E+01 + cputime/step: 0.600540E-02 ( 796 evalulations, 112 linesearches) Time spent doing total step percent - total time : 0.287587E+01 0.355045E-01 100.0 % - i/o time : 0.372909E+00 0.460381E-02 13.0 % - FFTs : 0.241415E-01 0.298043E-03 0.8 % - dot products : 0.104732E+00 0.129298E-02 3.6 % - geodesic : 0.185097E+00 0.228514E-02 6.4 % - ffm_dgemm : 0.206212E-01 0.254582E-03 0.7 % - fmf_dgemm : 0.143207E+00 0.176799E-02 5.0 % - m_diagonalize : 0.343009E-02 0.423468E-04 0.1 % - exchange correlation : 0.592103E-01 0.730991E-03 2.1 % - local pseudopotentials : 0.744820E-03 0.919530E-05 0.0 % - non-local pseudopotentials : 0.177737E+00 0.219429E-02 6.2 % - hartree potentials : 0.216858E-02 0.267726E-04 0.1 % - ion-ion interaction : 0.294333E+00 0.363374E-02 10.2 % - structure factors : 0.285214E-01 0.352116E-03 1.0 % - phase factors : 0.209798E-04 0.259010E-06 0.0 % - masking and packing : 0.431960E-01 0.533283E-03 1.5 % - queue fft : 0.234833E+00 0.289918E-02 8.2 % - queue fft (serial) : 0.160407E+00 0.198033E-02 5.6 % - queue fft (message passing): 0.668195E-01 0.824931E-03 2.3 % - - >>> JOB COMPLETED AT Fri May 17 10:59:35 2013 <<< + total time : 0.507675E+01 0.637782E-02 100.0 % + i/o time : 0.126754E+00 0.159239E-03 2.5 % + FFTs : 0.241692E+00 0.303633E-03 4.8 % + dot products : 0.355890E+00 0.447097E-03 7.0 % + geodesic : 0.488611E+00 0.613833E-03 9.6 % + ffm_dgemm : 0.250260E-01 0.314397E-04 0.5 % + fmf_dgemm : 0.121344E+00 0.152442E-03 2.4 % + mmm_dgemm : 0.451036E-02 0.566628E-05 0.1 % + m_diagonalize : 0.894905E-02 0.112425E-04 0.2 % + exchange correlation : 0.220913E+00 0.277529E-03 4.4 % + local pseudopotentials : 0.481292E-03 0.604638E-06 0.0 % + non-local pseudopotentials : 0.302917E+00 0.380549E-03 6.0 % + hartree potentials : 0.135496E-01 0.170221E-04 0.3 % + ion-ion interaction : 0.698466E-01 0.877470E-04 1.4 % + structure factors : 0.417354E-01 0.524314E-04 0.8 % + phase factors : 0.158990E-04 0.199736E-07 0.0 % + masking and packing : 0.833386E+00 0.104697E-02 16.4 % + queue fft : 0.301177E+01 0.378362E-02 59.3 % + queue fft (serial) : 0.646051E+00 0.811622E-03 12.7 % + queue fft (message passing): 0.233074E+01 0.292807E-02 45.9 % + non-local psp FFM : 0.186802E+00 0.234676E-03 3.7 % + non-local psp FMF : 0.681000E-01 0.855528E-04 1.3 % + non-local psp FFM A : 0.142421E-01 0.178921E-04 0.3 % + non-local psp FFM B : 0.138360E+00 0.173819E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:52:03 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -38.35684102 -1.5D-05 0.00059 0.00026 0.00158 0.00525 27.5 - ok +@ 5 -38.35684109 -1.5D-05 0.00042 0.00014 0.00158 0.00525 63.9 + ok ok **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -15557,13 +15664,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:35 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:52:03 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -15577,18 +15686,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -15604,7 +15706,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -15612,36 +15714,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.175 0.000 -0.000 > - a2=< 0.000 8.175 -0.000 > - a3=< -0.000 -0.000 8.175 > - reciprocal: b1=< 0.769 -0.000 0.000 > - b2=< -0.000 0.769 0.000 > - b3=< 0.000 0.000 0.769 > + lattice: a1=< 8.175 0.000 0.000 > + a2=< 0.000 8.175 0.000 > + a3=< 0.000 0.000 8.175 > + reciprocal: b1=< 0.769 -0.000 -0.000 > + b2=< -0.000 0.769 -0.000 > + b3=< -0.000 -0.000 0.769 > lattice: a= 8.175 b= 8.175 c= 8.175 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 546.4 - density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07145125) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -15652,124 +15754,120 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:35 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:52:03 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835684154E+02 -0.28158E-08 0.50046E-07 - 20 -0.3835684155E+02 -0.94460E-09 0.28345E-09 + 10 -0.3835684156E+02 0.00000E+00 0.23486E-07 + 20 -0.3835684156E+02 0.35527E-14 0.62792E-29 + *** energy going up. iteration not terminated *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:35 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:52:03 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835684155E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5055623635E+01 ( 0.31598E+00/electron) - hartree energy : 0.5026386109E+01 ( 0.31415E+00/electron) - exc-corr energy : -0.1232229036E+02 ( -0.77014E+00/electron) - ion-ion energy : -0.4217114520E+02 ( -0.52714E+01/ion) + total energy : -0.3835684156E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5055552887E+01 ( 0.31597E+00/electron) + hartree energy : 0.5026297484E+01 ( 0.31414E+00/electron) + exc-corr energy : -0.1232227975E+02 ( -0.77014E+00/electron) + ion-ion energy : -0.4217115961E+02 ( -0.52714E+01/ion) - kinetic (planewave) : 0.2431834156E+02 ( 0.15199E+01/electron) - V_local (planewave) : -0.1580279142E+02 ( -0.98767E+00/electron) - V_nl (planewave) : 0.2594657758E+01 ( 0.16217E+00/electron) - V_Coul (planewave) : 0.1005277222E+02 ( 0.62830E+00/electron) - V_xc. (planewave) : -0.1610735648E+02 ( -0.10067E+01/electron) - Virial Coefficient : -0.7921065619E+00 + kinetic (planewave) : 0.2431800033E+02 ( 0.15199E+01/electron) + V_local (planewave) : -0.1580257019E+02 ( -0.98766E+00/electron) + V_nl (planewave) : 0.2594870169E+01 ( 0.16218E+00/electron) + V_Coul (planewave) : 0.1005259497E+02 ( 0.62829E+00/electron) + V_xc. (planewave) : -0.1610734240E+02 ( -0.10067E+01/electron) + Virial Coefficient : -0.7921065541E+00 orbital energies: - 0.3690478E+00 ( 10.042eV) - 0.3690476E+00 ( 10.042eV) - 0.3690475E+00 ( 10.042eV) - 0.2440802E+00 ( 6.642eV) - 0.2440781E+00 ( 6.642eV) - 0.2440743E+00 ( 6.642eV) - 0.2440728E+00 ( 6.642eV) - 0.2440686E+00 ( 6.641eV) - 0.2440666E+00 ( 6.641eV) - 0.6858854E-01 ( 1.866eV) - 0.6858823E-01 ( 1.866eV) - 0.6858760E-01 ( 1.866eV) - -0.1295923E-01 ( -0.353eV) - -0.1295924E-01 ( -0.353eV) - -0.1295924E-01 ( -0.353eV) - -0.2106583E+00 ( -5.732eV) + 0.3690436E+00 ( 10.042eV) + 0.3690435E+00 ( 10.042eV) + 0.3690430E+00 ( 10.042eV) + 0.2440721E+00 ( 6.642eV) + 0.2440719E+00 ( 6.642eV) + 0.2440715E+00 ( 6.642eV) + 0.2440715E+00 ( 6.642eV) + 0.2440711E+00 ( 6.642eV) + 0.2440707E+00 ( 6.642eV) + 0.6858841E-01 ( 1.866eV) + 0.6858831E-01 ( 1.866eV) + 0.6858830E-01 ( 1.866eV) + -0.1296257E-01 ( -0.353eV) + -0.1296270E-01 ( -0.353eV) + -0.1296295E-01 ( -0.353eV) + -0.2106594E+00 ( -5.732eV) - Total PSPW energy : -0.3835684155E+02 + Total PSPW energy : -0.3835684156E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0001, 0.0001 ) au -|mu| = 0.0002 au, 0.0005 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( -0.0000, -1.0219, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0001, 0.0001 ) au -|mu| = 0.0002 au, 0.0005 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( 0.0000, -32.7005, 0.0001 ) au +|mu| = 32.7005 au, 83.1117 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:52 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.163047 -2.163033 -2.163036 -Si -0.000005 -0.000088 2.163037 -Si 0.000005 2.163032 -0.000001 -Si 2.163047 0.000087 0.000001 -C -1.081594 -1.081532 -1.081420 -C 1.081442 1.081523 -1.081652 -C 1.081616 -1.081552 1.081435 -C -1.081465 1.081557 1.081639 + + 8 + +Si -2.163047 -2.163048 -2.163040 +Si -0.000001 -0.000003 2.163039 +Si 0.000000 -2.163047 -0.000003 +Si 2.163046 0.000004 0.000002 +C -1.081522 -1.081513 -1.081520 +C 1.081514 1.081515 -1.081530 +C 1.081533 -1.081534 1.081521 +C -1.081527 1.081534 1.081524 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -15781,99 +15879,47 @@ C -1.081465 1.081557 1.081639 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36905E+00 ( 10.042eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36904E+00 ( 10.042eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01316 0.08032 -0.06836 0.04512 + 1 Si 1 0.01316 -0.08332 -0.01894 -0.07654 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00001 px pz py - 2 Si 1 0.01312 0.08001 -0.06843 0.04516 + 2 Si 1 0.01317 -0.08336 -0.01894 -0.07656 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01316 0.07997 -0.06875 0.04511 + 3 Si 1 0.01317 -0.08336 -0.01893 -0.07653 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01321 0.08029 -0.06869 0.04517 + 4 Si 1 0.01316 -0.08332 -0.01893 -0.07657 s - 5 C 0 0.00000 0.00006 + 5 C 0 0.00000 0.00001 px pz py - 5 C 1 0.23687 -0.34000 0.29084 -0.19152 + 5 C 1 0.23684 0.35350 0.08032 0.32470 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 -0.00001 px pz py - 6 C 1 0.23683 -0.33996 0.29084 -0.19148 + 6 C 1 0.23683 0.35349 0.08032 0.32469 s - 7 C 0 0.00000 -0.00008 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23681 -0.33997 0.29081 -0.19146 + 7 C 1 0.23683 0.35349 0.08032 0.32470 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23684 -0.34000 0.29080 -0.19151 - - -=== DISTRIBUTION === - - 1(Si ) 0.0132 2(Si ) 0.0131 3(Si ) 0.0132 4(Si ) 0.0132 - 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36905E+00 ( 10.042eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00001 - px pz py - 1 Si 1 0.01315 -0.00249 0.06119 0.09696 - s - 2 Si 0 0.00000 -0.00003 - px pz py - 2 Si 1 0.01317 -0.00212 0.06119 0.09705 - s - 3 Si 0 0.00000 -0.00001 - px pz py - 3 Si 1 0.01316 -0.00208 0.06121 0.09697 - s - 4 Si 0 0.00000 0.00003 - px pz py - 4 Si 1 0.01317 -0.00246 0.06121 0.09705 - s - 5 C 0 0.00000 -0.00006 - px pz py - 5 C 1 0.23681 0.00965 -0.25959 -0.41150 - s - 6 C 0 0.00000 0.00005 - px pz py - 6 C 1 0.23681 0.00976 -0.25958 -0.41150 - s - 7 C 0 0.00000 0.00003 - px pz py - 7 C 1 0.23687 0.00975 -0.25966 -0.41153 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.23686 0.00964 -0.25965 -0.41152 + 8 C 1 0.23684 0.35350 0.08032 0.32469 === DISTRIBUTION === 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 - 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2369 8(C ) 0.2369 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -15885,47 +15931,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36905E+00 ( 10.042eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36904E+00 ( 10.042eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.01315 0.08185 0.06883 -0.04140 + 1 Si 1 0.01317 0.05905 -0.08883 -0.04229 s 2 Si 0 0.00000 0.00001 px pz py - 2 Si 1 0.01320 0.08221 0.06877 -0.04138 + 2 Si 1 0.01316 0.05902 -0.08883 -0.04229 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01317 0.08224 0.06851 -0.04141 + 3 Si 1 0.01316 0.05901 -0.08884 -0.04230 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01312 0.08191 0.06858 -0.04137 + 4 Si 1 0.01317 0.05905 -0.08884 -0.04228 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23683 -0.34805 -0.29131 0.17556 + 5 C 1 0.23683 -0.25037 0.37678 0.17939 s - 6 C 0 0.00000 0.00006 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23687 -0.34809 -0.29132 0.17561 + 6 C 1 0.23684 -0.25039 0.37678 0.17938 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.23684 -0.34809 -0.29128 0.17557 + 7 C 1 0.23685 -0.25039 0.37679 0.17939 s - 8 C 0 0.00000 -0.00006 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23682 -0.34806 -0.29130 0.17555 + 8 C 1 0.23683 -0.25037 0.37678 0.17938 === DISTRIBUTION === - 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0131 - 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2368 8(C ) 0.2368 + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -15937,47 +15983,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24408E+00 ( 6.642eV) +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36904E+00 ( 10.042eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.09365 -0.23059 -0.20070 -0.01399 + 1 Si 1 0.01317 -0.05229 -0.07011 0.07427 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 0.00001 px pz py - 2 Si 1 0.08772 -0.21713 0.20068 0.01731 + 2 Si 1 0.01316 -0.05227 -0.07011 0.07426 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.10851 0.21709 -0.24735 0.01398 + 3 Si 1 0.01316 -0.05227 -0.07010 0.07428 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.11466 0.23062 0.24733 -0.01730 + 4 Si 1 0.01316 -0.05230 -0.07010 0.07425 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.13271 0.26978 0.02718 0.24329 + 5 C 1 0.23684 0.22179 0.29735 -0.31501 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.16564 -0.27380 -0.02715 0.29990 + 6 C 1 0.23684 0.22178 0.29735 -0.31502 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 0.00001 px pz py - 7 C 1 0.13428 0.27380 -0.01078 -0.24330 + 7 C 1 0.23683 0.22178 0.29735 -0.31501 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00001 px pz py - 8 C 1 0.16283 -0.26977 0.01081 -0.29990 + 8 C 1 0.23684 0.22179 0.29735 -0.31501 === DISTRIBUTION === - 1(Si ) 0.0936 2(Si ) 0.0877 3(Si ) 0.1085 4(Si ) 0.1147 - 5(C ) 0.1327 6(C ) 0.1656 7(C ) 0.1343 8(C ) 0.1628 + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -15989,47 +16035,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24408E+00 ( 6.642eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.642eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.09390 0.20341 -0.22868 0.01528 + 1 Si 1 0.14917 -0.26447 0.03604 -0.27915 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.11458 -0.24798 0.22873 0.02766 + 2 Si 1 0.05440 0.15293 -0.03604 -0.17238 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.10782 0.24801 0.21466 -0.01528 + 3 Si 1 0.10131 -0.15292 0.00042 0.27915 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.08823 -0.20338 -0.21472 -0.02766 + 4 Si 1 0.09966 0.26446 -0.00041 0.17239 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15886 -0.01757 -0.26631 0.29603 + 5 C 1 0.16663 0.25180 0.31797 0.04605 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.13064 -0.03457 0.26632 -0.24191 + 6 C 1 0.19670 0.29602 -0.31797 0.08927 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.16798 0.03453 -0.28134 -0.29603 + 7 C 1 0.12526 -0.29602 0.18844 -0.04605 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13798 0.01753 0.28134 0.24192 + 8 C 1 0.10688 -0.25180 -0.18844 -0.08927 === DISTRIBUTION === - 1(Si ) 0.0939 2(Si ) 0.1146 3(Si ) 0.1078 4(Si ) 0.0882 - 5(C ) 0.1589 6(C ) 0.1306 7(C ) 0.1680 8(C ) 0.1380 + 1(Si ) 0.1492 2(Si ) 0.0544 3(Si ) 0.1013 4(Si ) 0.0997 + 5(C ) 0.1666 6(C ) 0.1967 7(C ) 0.1253 8(C ) 0.1069 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.642eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.10369 0.13685 0.24832 0.15262 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.15737 0.24776 -0.24832 -0.18527 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.08755 -0.24776 0.05360 -0.15261 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.05593 -0.13686 -0.05360 0.18526 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.16915 -0.16335 -0.13770 -0.35144 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.07342 0.20296 0.13769 -0.11520 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.23882 -0.20296 0.27225 0.35144 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.11407 0.16335 -0.27224 0.11520 + + +=== DISTRIBUTION === + + 1(Si ) 0.1037 2(Si ) 0.1574 3(Si ) 0.0875 4(Si ) 0.0559 + 5(C ) 0.1692 6(C ) 0.0734 7(C ) 0.2388 8(C ) 0.1141 == ANGULAR MOMENTUM POPULATIONS === @@ -16047,41 +16145,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00395 0.00979 0.06089 0.01219 + 1 Si 1 0.00980 -0.04574 0.00155 0.08777 s - 2 Si 0 0.00000 0.00005 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.20173 -0.01255 -0.06089 0.44482 + 2 Si 1 0.00307 0.02809 -0.00155 -0.04775 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00060 0.01254 -0.01709 -0.01219 + 3 Si 1 0.19789 -0.02810 -0.43520 -0.08776 s - 4 Si 0 0.00000 0.00005 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.19825 -0.00979 0.01709 -0.44482 + 4 Si 1 0.19377 0.04574 0.43520 0.04775 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.15633 -0.30380 0.24889 -0.04567 + 5 C 1 0.12306 0.23879 -0.03741 -0.25424 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.12718 -0.25067 -0.24890 0.04901 + 6 C 1 0.15995 -0.28734 0.03741 0.27565 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.14109 0.25067 -0.27600 0.04560 + 7 C 1 0.16333 0.28734 0.12700 0.25424 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.17087 0.30380 0.27600 -0.04894 + 8 C 1 0.14913 -0.23879 -0.12700 -0.27565 === DISTRIBUTION === - 1(Si ) 0.0040 2(Si ) 0.2017 3(Si ) 0.0006 4(Si ) 0.1983 - 5(C ) 0.1563 6(C ) 0.1272 7(C ) 0.1411 8(C ) 0.1709 + 1(Si ) 0.0098 2(Si ) 0.0031 3(Si ) 0.1979 4(Si ) 0.1938 + 5(C ) 0.1231 6(C ) 0.1599 7(C ) 0.1633 8(C ) 0.1491 == ANGULAR MOMENTUM POPULATIONS === @@ -16097,147 +16195,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00001 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.19729 -0.04188 -0.01657 -0.44188 + 1 Si 1 0.12818 -0.10256 0.33943 -0.04948 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00079 0.01359 0.01655 0.01825 + 2 Si 1 0.18838 -0.04739 -0.33944 0.26631 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.19990 -0.01357 0.06683 0.44187 + 3 Si 1 0.00561 0.04739 -0.03027 0.04947 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.00655 0.04188 -0.06682 -0.01825 + 4 Si 1 0.08236 0.10256 0.03027 -0.26631 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15372 0.22649 0.31277 0.06776 + 5 C 1 0.17023 -0.31909 0.22503 -0.13331 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18158 0.28747 -0.31277 -0.03342 + 6 C 1 0.15315 0.05601 -0.22504 0.31523 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.14749 -0.28748 -0.24548 -0.06775 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.11268 -0.22650 0.24548 0.03342 - - -=== DISTRIBUTION === - - 1(Si ) 0.1973 2(Si ) 0.0008 3(Si ) 0.1999 4(Si ) 0.0066 - 5(C ) 0.1537 6(C ) 0.1816 7(C ) 0.1475 8(C ) 0.1127 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.641eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.11017 -0.24695 -0.20924 0.07349 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.08446 0.19637 0.20918 0.04631 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.09537 -0.19634 0.22676 -0.07348 - s - 4 Si 0 0.00000 0.00001 - px pz py - 4 Si 1 0.11453 0.24697 -0.22670 -0.04631 - s - 5 C 0 0.00000 -0.00002 - px pz py - 5 C 1 0.15778 -0.08331 0.25245 0.29515 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.12222 -0.06206 -0.25244 -0.23375 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.17243 0.06203 0.28542 -0.29516 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.14304 0.08328 -0.28542 0.23376 - - -=== DISTRIBUTION === - - 1(Si ) 0.1102 2(Si ) 0.0845 3(Si ) 0.0954 4(Si ) 0.1145 - 5(C ) 0.1578 6(C ) 0.1222 7(C ) 0.1724 8(C ) 0.1430 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.641eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.10785 0.21187 -0.24886 -0.03215 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.11751 0.23392 0.24887 0.02931 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.09460 -0.23396 -0.19705 0.03216 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.08456 -0.21181 0.19707 -0.02931 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.13380 0.27223 0.05069 -0.23900 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.16593 -0.26879 -0.05070 -0.30185 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.12994 0.26879 -0.02389 0.23900 + 7 C 1 0.04590 -0.05601 -0.15809 0.13330 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.16580 -0.27224 0.02387 0.30185 + 8 C 1 0.22618 0.31909 0.15810 -0.31523 === DISTRIBUTION === - 1(Si ) 0.1079 2(Si ) 0.1175 3(Si ) 0.0946 4(Si ) 0.0846 - 5(C ) 0.1338 6(C ) 0.1659 7(C ) 0.1299 8(C ) 0.1658 + 1(Si ) 0.1282 2(Si ) 0.1884 3(Si ) 0.0056 4(Si ) 0.0824 + 5(C ) 0.1702 6(C ) 0.1532 7(C ) 0.0459 8(C ) 0.2262 == ANGULAR MOMENTUM POPULATIONS === @@ -16249,46 +16243,150 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68589E-01 ( 1.866eV) +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.642eV) NO ATOM L POPULATION s - 1 Si 0 0.00171 -0.04138 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.00000 0.00000 -0.00001 0.00009 + 1 Si 1 0.04842 -0.13617 0.12299 0.12145 s - 2 Si 0 0.06567 -0.25626 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.00000 0.00000 0.00001 -0.00009 + 2 Si 1 0.16693 -0.30957 -0.12299 -0.23658 s - 3 Si 0 0.01482 -0.12173 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.00000 -0.00001 0.00000 0.00010 + 3 Si 1 0.11263 0.30956 0.04521 -0.12146 s - 4 Si 0 0.17587 0.41937 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00004 + 4 Si 1 0.07656 0.13616 -0.04522 0.23659 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18550 0.32046 -0.25234 -0.13830 + 5 C 1 0.15479 -0.03220 -0.32239 0.22321 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18547 -0.32044 -0.25233 0.13826 + 6 C 1 0.23433 0.17188 0.32239 0.31757 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18549 -0.32046 0.25234 -0.13830 + 7 C 1 0.09191 -0.17188 0.11201 -0.22321 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18547 0.32044 0.25233 0.13826 + 8 C 1 0.11444 0.03220 -0.11201 -0.31757 === DISTRIBUTION === - 1(Si ) 0.0017 2(Si ) 0.0657 3(Si ) 0.0148 4(Si ) 0.1759 + 1(Si ) 0.0484 2(Si ) 0.1669 3(Si ) 0.1126 4(Si ) 0.0766 + 5(C ) 0.1548 6(C ) 0.2343 7(C ) 0.0919 8(C ) 0.1144 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.642eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.16755 0.28713 0.09465 -0.27595 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.03664 -0.13649 -0.09465 -0.09515 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10181 0.13649 -0.08386 0.27595 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.09853 -0.28713 0.08386 0.09514 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.10934 0.21857 -0.14730 -0.19967 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.07565 0.23166 0.14730 0.01691 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.22798 -0.23166 -0.36666 0.19967 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18250 -0.21858 0.36666 -0.01691 + + +=== DISTRIBUTION === + + 1(Si ) 0.1675 2(Si ) 0.0366 3(Si ) 0.1018 4(Si ) 0.0985 + 5(C ) 0.1093 6(C ) 0.0756 7(C ) 0.2280 8(C ) 0.1825 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68588E-01 ( 1.866eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.09149 -0.30247 + px pz py + 1 Si 1 0.00000 -0.00000 0.00001 -0.00000 + s + 2 Si 0 0.10900 0.33015 + px pz py + 2 Si 1 0.00000 -0.00000 0.00001 0.00000 + s + 3 Si 0 0.02412 0.15530 + px pz py + 3 Si 1 0.00000 -0.00000 -0.00001 -0.00000 + s + 4 Si 0 0.03348 -0.18298 + px pz py + 4 Si 1 0.00000 0.00000 -0.00001 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18548 -0.41154 0.02347 -0.12476 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18548 0.41154 0.02347 0.12476 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18548 0.41154 -0.02346 -0.12476 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18548 -0.41154 -0.02346 0.12476 + + +=== DISTRIBUTION === + + 1(Si ) 0.0915 2(Si ) 0.1090 3(Si ) 0.0241 4(Si ) 0.0335 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -16305,42 +16403,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00169 -0.04114 + 1 Si 0 0.01922 0.13865 px pz py - 1 Si 1 0.00000 -0.00001 0.00001 -0.00005 + 1 Si 1 0.00000 -0.00000 -0.00001 -0.00000 s - 2 Si 0 0.10792 0.32852 + 2 Si 0 0.03775 -0.19430 px pz py - 2 Si 1 0.00000 0.00000 -0.00000 -0.00004 + 2 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 3 Si 0 0.14075 -0.37517 + 3 Si 0 0.11813 0.34370 px pz py - 3 Si 1 0.00000 0.00000 -0.00001 -0.00003 + 3 Si 1 0.00000 0.00000 0.00001 -0.00000 s - 4 Si 0 0.00771 0.08779 + 4 Si 0 0.08298 -0.28806 px pz py - 4 Si 1 0.00000 -0.00001 -0.00001 0.00010 + 4 Si 1 0.00000 -0.00000 0.00001 -0.00000 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18547 0.03957 0.24362 -0.35293 + 5 C 1 0.18548 -0.12666 -0.04717 0.40892 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18549 -0.03953 0.24365 0.35294 + 6 C 1 0.18548 0.12666 -0.04717 -0.40892 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18547 -0.03957 -0.24362 -0.35292 + 7 C 1 0.18548 0.12666 0.04717 0.40892 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18549 0.03953 -0.24365 0.35294 + 8 C 1 0.18548 -0.12666 0.04717 -0.40892 === DISTRIBUTION === - 1(Si ) 0.0017 2(Si ) 0.1079 3(Si ) 0.1408 4(Si ) 0.0077 + 1(Si ) 0.0192 2(Si ) 0.0378 3(Si ) 0.1181 4(Si ) 0.0830 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -16357,42 +16455,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19015 0.43606 + 1 Si 0 0.08285 -0.28784 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 1 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 2 Si 0 0.01996 -0.14128 + 2 Si 0 0.04681 -0.21636 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00005 + 2 Si 1 0.00000 -0.00000 0.00001 -0.00000 s - 3 Si 0 0.03799 -0.19490 + 3 Si 0 0.05131 0.22653 px pz py - 3 Si 1 0.00000 -0.00000 0.00001 -0.00001 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.00998 -0.09988 + 4 Si 0 0.07710 0.27768 px pz py - 4 Si 1 0.00000 -0.00000 0.00001 -0.00003 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18547 0.28500 0.24991 0.20444 + 5 C 1 0.18548 -0.00861 -0.42744 -0.05198 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18548 -0.28502 0.24989 -0.20445 + 6 C 1 0.18548 0.00861 -0.42744 0.05198 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18548 -0.28500 -0.24992 0.20445 + 7 C 1 0.18548 0.00862 0.42744 -0.05198 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18549 0.28502 -0.24990 -0.20446 + 8 C 1 0.18548 -0.00862 0.42744 0.05198 === DISTRIBUTION === - 1(Si ) 0.1901 2(Si ) 0.0200 3(Si ) 0.0380 4(Si ) 0.0100 + 1(Si ) 0.0829 2(Si ) 0.0468 3(Si ) 0.0513 4(Si ) 0.0771 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -16405,157 +16503,157 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25572E+01 E=-0.12959E-01 ( -0.353eV) +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25571E+01 E=-0.12963E-01 ( -0.353eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17324 -0.13720 -0.39133 0.03571 + 1 Si 1 0.17324 -0.29011 -0.16089 -0.25137 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17324 0.13721 -0.39133 -0.03571 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17324 0.13722 0.39133 0.03571 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17324 -0.13721 0.39133 -0.03571 - s - 5 C 0 0.10762 0.32805 - px pz py - 5 C 1 0.00000 -0.00002 0.00004 -0.00001 - s - 6 C 0 0.03722 0.19293 - px pz py - 6 C 1 0.00000 0.00001 -0.00004 0.00001 - s - 7 C 0 0.14107 -0.37559 - px pz py - 7 C 1 0.00000 -0.00001 0.00003 0.00000 - s - 8 C 0 0.02114 -0.14538 - px pz py - 8 C 1 0.00000 -0.00000 -0.00004 0.00000 - - -=== DISTRIBUTION === - - 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.1076 6(C ) 0.0372 7(C ) 0.1411 8(C ) 0.0211 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3070 0.6930 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25572E+01 E=-0.12959E-01 ( -0.353eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.17324 -0.38284 0.12459 -0.10560 - s - 2 Si 0 0.00000 -0.00001 - px pz py - 2 Si 1 0.17324 0.38284 0.12459 0.10560 + 2 Si 1 0.17324 0.29011 -0.16089 0.25137 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17324 0.38284 -0.12460 -0.10560 + 3 Si 1 0.17324 0.29011 0.16089 -0.25137 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17324 -0.38284 -0.12460 0.10560 + 4 Si 1 0.17324 -0.29011 0.16089 0.25137 s - 5 C 0 0.05866 0.24219 + 5 C 0 0.21860 0.46754 px pz py - 5 C 1 0.00000 -0.00001 -0.00002 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 6 C 0 0.16652 -0.40806 + 6 C 0 0.06418 -0.25335 px pz py - 6 C 1 0.00000 0.00002 0.00002 -0.00001 + 6 C 1 0.00000 0.00000 -0.00000 0.00000 s - 7 C 0 0.01032 -0.10161 + 7 C 0 0.01766 -0.13288 px pz py - 7 C 1 0.00000 -0.00004 0.00001 0.00000 + 7 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 8 C 0 0.07155 0.26748 + 8 C 0 0.00661 -0.08131 px pz py - 8 C 1 0.00000 0.00003 0.00004 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0587 6(C ) 0.1665 7(C ) 0.0103 8(C ) 0.0715 + 5(C ) 0.2186 6(C ) 0.0642 7(C ) 0.0177 8(C ) 0.0066 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3070 0.6930 0.0000 0.0000 + 0.3071 0.6929 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25572E+01 E=-0.12959E-01 ( -0.353eV) +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25571E+01 E=-0.12963E-01 ( -0.353eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00001 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17324 -0.08859 0.06766 0.40101 + 1 Si 1 0.17324 -0.00506 0.35316 -0.22020 s - 2 Si 0 0.00000 0.00003 + 2 Si 0 0.00000 -0.00001 px pz py - 2 Si 1 0.17324 0.08859 0.06766 -0.40102 + 2 Si 1 0.17324 0.00506 0.35316 0.22020 s - 3 Si 0 0.00000 -0.00001 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17324 0.08859 -0.06766 0.40101 + 3 Si 1 0.17324 0.00506 -0.35316 -0.22020 s - 4 Si 0 0.00000 -0.00003 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17324 -0.08859 -0.06766 -0.40102 + 4 Si 1 0.17324 -0.00506 -0.35316 0.22020 s - 5 C 0 0.06401 -0.25300 + 5 C 0 0.00725 -0.08514 px pz py - 5 C 1 0.00000 -0.00003 0.00003 0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00001 s - 6 C 0 0.02655 0.16293 + 6 C 0 0.14825 -0.38503 px pz py - 6 C 1 0.00000 0.00003 0.00004 0.00000 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.07889 -0.28087 + 7 C 0 0.14311 0.37830 px pz py - 7 C 1 0.00000 0.00002 -0.00004 0.00001 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s - 8 C 0 0.13760 0.37094 + 8 C 0 0.00844 0.09187 px pz py - 8 C 1 0.00000 -0.00002 -0.00002 0.00002 + 8 C 1 0.00000 0.00000 0.00000 -0.00001 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0640 6(C ) 0.0265 7(C ) 0.0789 8(C ) 0.1376 + 5(C ) 0.0072 6(C ) 0.1483 7(C ) 0.1431 8(C ) 0.0084 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3070 0.6930 0.0000 0.0000 + 0.3071 0.6929 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25571E+01 E=-0.12963E-01 ( -0.353eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17324 -0.29841 0.15043 0.24811 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17324 0.29841 0.15043 -0.24811 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.17324 0.29841 -0.15043 0.24811 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17324 -0.29841 -0.15043 -0.24811 + s + 5 C 0 0.00444 -0.06665 + px pz py + 5 C 1 0.00000 0.00000 0.00000 -0.00000 + s + 6 C 0 0.01785 -0.13362 + px pz py + 6 C 1 0.00000 0.00000 0.00000 -0.00000 + s + 7 C 0 0.06952 -0.26367 + px pz py + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + s + 8 C 0 0.21524 0.46394 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 + 5(C ) 0.0044 6(C ) 0.0179 7(C ) 0.0695 8(C ) 0.2152 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3071 0.6929 0.0000 0.0000 ------------------------------------------------------------------------------ @@ -16571,15 +16669,15 @@ NO ATOM L POPULATION s 2 Si 0 0.15189 -0.38973 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00001 + 2 Si 1 0.00000 0.00000 0.00000 0.00000 s 3 Si 0 0.15189 -0.38973 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 4 Si 0 0.15189 -0.38973 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s 5 C 0 0.09811 -0.31323 px pz py @@ -16591,11 +16689,11 @@ NO ATOM L POPULATION s 7 C 0 0.09811 -0.31323 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s 8 C 0 0.09811 -0.31323 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 -0.00000 0.00000 === DISTRIBUTION === @@ -16608,30 +16706,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51143 0.34544 1.16599 - 1 Si DOWN 1.51143 0.34544 1.16599 - 2 Si UP 1.51144 0.34544 1.16600 - 2 Si DOWN 1.51144 0.34544 1.16600 - 3 Si UP 1.51144 0.34544 1.16600 - 3 Si DOWN 1.51144 0.34544 1.16600 - 4 Si UP 1.51145 0.34544 1.16601 - 4 Si DOWN 1.51145 0.34544 1.16601 - 5 C UP 2.48856 0.32840 2.16016 - 5 C DOWN 2.48856 0.32840 2.16016 - 6 C UP 2.48856 0.32840 2.16016 - 6 C DOWN 2.48856 0.32840 2.16016 - 7 C UP 2.48856 0.32840 2.16016 - 7 C DOWN 2.48856 0.32840 2.16016 - 8 C UP 2.48856 0.32840 2.16016 - 8 C DOWN 2.48856 0.32840 2.16016 + 1 Si UP 1.51145 0.34545 1.16600 + 1 Si DOWN 1.51145 0.34545 1.16600 + 2 Si UP 1.51145 0.34545 1.16600 + 2 Si DOWN 1.51145 0.34545 1.16600 + 3 Si UP 1.51145 0.34545 1.16600 + 3 Si DOWN 1.51145 0.34545 1.16600 + 4 Si UP 1.51145 0.34545 1.16600 + 4 Si DOWN 1.51145 0.34545 1.16600 + 5 C UP 2.48855 0.32840 2.16015 + 5 C DOWN 2.48855 0.32840 2.16015 + 6 C UP 2.48855 0.32840 2.16015 + 6 C DOWN 2.48855 0.32840 2.16015 + 7 C UP 2.48855 0.32840 2.16015 + 7 C DOWN 2.48855 0.32840 2.16015 + 8 C UP 2.48855 0.32840 2.16014 + 8 C DOWN 2.48855 0.32840 2.16014 @@ -16641,7 +16739,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.85% 83.15% 0.00% 0.00% UP 16.85% 83.15% 0.00% 0.00% TOTAL 16.85% 83.15% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -16650,72 +16748,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.833 4.000 1.167 - 2 Si -2.833 4.000 1.167 - 3 Si -2.833 4.000 1.167 - 4 Si -2.833 4.000 1.167 - 5 C -5.166 4.000 -1.166 - 6 C -5.168 4.000 -1.168 - 7 C -5.167 4.000 -1.167 - 8 C -5.167 4.000 -1.167 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.586 4.000 1.414 + 2 Si -2.586 4.000 1.414 + 3 Si -2.586 4.000 1.414 + 4 Si -2.586 4.000 1.414 + 5 C -5.414 4.000 -1.414 + 6 C -5.414 4.000 -1.414 + 7 C -5.414 4.000 -1.414 + 8 C -5.414 4.000 -1.414 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -3.096 7.711 -7.448 - 2 Si 4.000 -3.092 7.704 -7.444 - 3 Si 4.000 -3.092 7.704 -7.445 - 4 Si 4.000 -3.089 7.699 -7.442 - 5 C 4.000 0.831 -0.724 -5.273 - 6 C 4.000 0.798 -0.664 -5.302 - 7 C 4.000 0.808 -0.683 -5.292 - 8 C 4.000 0.808 -0.684 -5.291 + 1 Si 4.000 2.149 -1.371 -3.364 + 2 Si 4.000 2.149 -1.371 -3.364 + 3 Si 4.000 2.149 -1.371 -3.364 + 4 Si 4.000 2.149 -1.371 -3.364 + 5 C 4.000 1.983 -2.339 -5.058 + 6 C 4.000 1.983 -2.339 -5.058 + 7 C 4.000 1.983 -2.340 -5.058 + 8 C 4.000 1.983 -2.340 -5.058 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) - (ion) =( 0.00000 0.00001 0.00001 ) - (electronic) =( -0.00000 -0.00002 -0.00002 ) - 2 Si Atomic Electric Field =( 0.00000 0.00003 0.00000 ) - (ion) =( -0.00000 -0.00008 -0.00001 ) - (electronic) =( 0.00001 0.00011 0.00002 ) - 3 Si Atomic Electric Field =( -0.00000 0.00001 0.00000 ) - (ion) =( 0.00000 -0.00001 -0.00000 ) - (electronic) =( -0.00001 0.00002 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00003 -0.00000 ) - (ion) =( -0.00000 0.00008 0.00000 ) - (electronic) =( 0.00000 -0.00011 -0.00000 ) - 5 C Atomic Electric Field =( 0.00000 -0.00003 -0.00004 ) - (ion) =( 0.00001 0.00001 0.00000 ) - (electronic) =( -0.00000 -0.00004 -0.00004 ) - 6 C Atomic Electric Field =( 0.00002 0.00003 0.00000 ) - (ion) =( 0.00000 -0.00001 0.00002 ) - (electronic) =( 0.00002 0.00004 -0.00001 ) - 7 C Atomic Electric Field =( -0.00001 -0.00002 0.00004 ) - (ion) =( -0.00001 0.00001 -0.00000 ) - (electronic) =( 0.00000 -0.00004 0.00004 ) - 8 C Atomic Electric Field =( -0.00002 0.00002 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00002 ) - (electronic) =( -0.00002 0.00004 0.00002 ) + 1 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00001 ) + (electronic) =( -0.00000 -0.00000 -0.00001 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00001 ) + (ion) =( -0.00000 -0.00000 -0.00001 ) + (electronic) =( 0.00000 0.00000 0.00002 ) + 3 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 0.00001 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00001 -0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00001 -0.00000 ) + 6 C Atomic Electric Field =( 0.00001 0.00001 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00001 0.00001 0.00000 ) + 7 C Atomic Electric Field =( -0.00001 0.00001 0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( -0.00001 0.00001 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00001 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00001 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -16723,90 +16821,95 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.479176E+00 - main loop : 0.442505E+00 - epilogue : 0.301110E+00 - total : 0.122279E+01 - cputime/step: 0.122918E-01 ( 36 evalulations, 16 linesearches) + prologue : 0.132589E+00 + main loop : 0.630866E+00 + epilogue : 0.159081E+00 + total : 0.922537E+00 + cputime/step: 0.600825E-02 ( 105 evalulations, 12 linesearches) Time spent doing total step percent - total time : 0.122358E+01 0.339884E-01 100.0 % - i/o time : 0.372224E+00 0.103396E-01 30.4 % - FFTs : 0.112324E-01 0.312010E-03 0.9 % - dot products : 0.434736E-01 0.120760E-02 3.6 % - geodesic : 0.834143E-01 0.231706E-02 6.8 % - ffm_dgemm : 0.980596E-02 0.272388E-03 0.8 % - fmf_dgemm : 0.653125E-01 0.181424E-02 5.3 % - m_diagonalize : 0.179909E-02 0.499747E-04 0.1 % - exchange correlation : 0.275946E-01 0.766516E-03 2.3 % - local pseudopotentials : 0.920296E-04 0.255638E-05 0.0 % - non-local pseudopotentials : 0.770252E-01 0.213959E-02 6.3 % - hartree potentials : 0.103375E-02 0.287153E-04 0.1 % - ion-ion interaction : 0.996411E-01 0.276781E-02 8.1 % - structure factors : 0.258553E-01 0.718201E-03 2.1 % - phase factors : 0.178804E-04 0.496678E-06 0.0 % - masking and packing : 0.270005E-01 0.750013E-03 2.2 % - queue fft : 0.113869E+00 0.316303E-02 9.3 % - queue fft (serial) : 0.788581E-01 0.219050E-02 6.4 % - queue fft (message passing): 0.313250E-01 0.870139E-03 2.6 % - - >>> JOB COMPLETED AT Fri May 17 10:59:36 2013 <<< + total time : 0.924548E+00 0.880522E-02 100.0 % + i/o time : 0.125971E+00 0.119973E-02 13.6 % + FFTs : 0.319247E-01 0.304045E-03 3.5 % + dot products : 0.462644E-01 0.440614E-03 5.0 % + geodesic : 0.657219E-01 0.625923E-03 7.1 % + ffm_dgemm : 0.165420E-02 0.157542E-04 0.2 % + fmf_dgemm : 0.161846E-01 0.154139E-03 1.8 % + mmm_dgemm : 0.531606E-03 0.506291E-05 0.1 % + m_diagonalize : 0.107849E-02 0.102713E-04 0.1 % + exchange correlation : 0.296566E-01 0.282444E-03 3.2 % + local pseudopotentials : 0.489170E-04 0.465876E-06 0.0 % + non-local pseudopotentials : 0.385869E-01 0.367495E-03 4.2 % + hartree potentials : 0.186823E-02 0.177927E-04 0.2 % + ion-ion interaction : 0.126770E-01 0.120733E-03 1.4 % + structure factors : 0.209239E-01 0.199275E-03 2.3 % + phase factors : 0.159030E-04 0.151457E-06 0.0 % + masking and packing : 0.119260E+00 0.113581E-02 12.9 % + queue fft : 0.395734E+00 0.376890E-02 42.8 % + queue fft (serial) : 0.853112E-01 0.812488E-03 9.2 % + queue fft (message passing): 0.305759E+00 0.291199E-02 33.1 % + non-local psp FFM : 0.245673E-01 0.233974E-03 2.7 % + non-local psp FMF : 0.896019E-02 0.853351E-04 1.0 % + non-local psp FFM A : 0.188394E-02 0.179422E-04 0.2 % + non-local psp FFM B : 0.181214E-01 0.172585E-03 2.0 % + + >>> JOB COMPLETED AT Mon Jan 16 17:52:03 2023 <<< Line search: - step= 1.00 grad=-6.1D-07 hess= 7.4D-08 energy= -38.356842 mode=restrict - new step= 4.00 predicted energy= -38.356842 + step= 1.00 grad=-5.5D-07 hess= 8.1D-08 energy= -38.356842 mode=downhill + new step= 3.41 predicted energy= -38.356842 -------- Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.08692171 4.08688885 4.08688532 - 2 Si 14.0000 0.00001595 0.00025573 4.08695149 - 3 Si 14.0000 8.17383619 4.08697813 8.17384638 - 4 Si 14.0000 4.08693001 8.17361188 8.17383997 - 5 C 6.0000 6.13051718 6.13042227 6.13018652 - 6 C 6.0000 2.04361435 2.04348039 6.13061026 - 7 C 6.0000 2.04329566 6.13045849 2.04361218 - 8 C 6.0000 6.13028218 2.04341629 2.04323832 - + 1 Si 14.0000 4.08704176 4.08704708 4.08699144 + 2 Si 14.0000 0.00000688 0.00002377 4.08711499 + 3 Si 14.0000 8.17409358 4.08704493 0.00002191 + 4 Si 14.0000 4.08705954 8.17406935 8.17408615 + 5 C 6.0000 6.13056055 6.13049641 6.13055118 + 6 C 6.0000 2.04359287 2.04358249 6.13061674 + 7 C 6.0000 2.04346656 6.13063760 2.04354828 + 8 C 6.0000 6.13059538 2.04345361 2.04352599 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.174 -0.000 0.000 > - a2=< -0.000 8.174 0.000 > - a3=< 0.000 0.000 8.174 > + + a1=< 8.174 0.000 -0.000 > + a2=< 0.000 8.174 0.000 > + a3=< -0.000 0.000 8.174 > a= 8.174 b= 8.174 c= 8.174 alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 546.1 - + omega= 546.2 + reciprocal lattice vectors in a.u. - - b1=< 0.769 0.000 -0.000 > - b2=< 0.000 0.769 -0.000 > - b3=< -0.000 -0.000 0.769 > - + + b1=< 0.769 -0.000 0.000 > + b2=< -0.000 0.769 -0.000 > + b3=< 0.000 -0.000 0.769 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -16817,13 +16920,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:36 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:52:03 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -16837,18 +16942,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -16864,7 +16962,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -16872,36 +16970,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.174 -0.000 0.000 > - a2=< -0.000 8.174 0.000 > - a3=< 0.000 0.000 8.174 > - reciprocal: b1=< 0.769 0.000 -0.000 > - b2=< 0.000 0.769 -0.000 > - b3=< -0.000 -0.000 0.769 > + lattice: a1=< 8.174 0.000 -0.000 > + a2=< 0.000 8.174 0.000 > + a3=< -0.000 0.000 8.174 > + reciprocal: b1=< 0.769 -0.000 0.000 > + b2=< -0.000 0.769 -0.000 > + b3=< 0.000 -0.000 0.769 > lattice: a= 8.174 b= 8.174 c= 8.174 alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 546.1 + omega= 546.2 - density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07080328) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -16912,108 +17010,112 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:36 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:52:04 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835684212E+02 -0.23321E-07 0.44528E-06 - 20 -0.3835684226E+02 -0.91877E-08 0.10433E-07 - 30 -0.3835684232E+02 -0.30912E-08 0.67353E-08 - 40 -0.3835684232E+02 -0.85740E-09 0.16074E-09 + 10 -0.3835684216E+02 -0.10658E-13 0.13259E-06 + 20 -0.3835684226E+02 -0.76112E-09 0.17981E-07 + - 10 steepest descent iterations performed + 30 -0.3835684227E+02 0.10658E-13 0.75894E-09 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 40 -0.3835684228E+02 -0.10593E-09 0.52436E-09 + - 10 steepest descent iterations performed + 50 -0.3835684228E+02 -0.17764E-14 0.58477E-10 + 60 -0.3835684228E+02 -0.30006E-10 0.54947E-10 + - 10 steepest descent iterations performed + 70 -0.3835684228E+02 -0.17764E-14 0.20043E-10 + 80 -0.3835684228E+02 -0.18652E-12 0.43580E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:37 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:52:07 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835684232E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5061258115E+01 ( 0.31633E+00/electron) - hartree energy : 0.5025790530E+01 ( 0.31411E+00/electron) - exc-corr energy : -0.1232368073E+02 ( -0.77023E+00/electron) - ion-ion energy : -0.4217781558E+02 ( -0.52722E+01/ion) + total energy : -0.3835684228E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5060166219E+01 ( 0.31626E+00/electron) + hartree energy : 0.5025879981E+01 ( 0.31412E+00/electron) + exc-corr energy : -0.1232340943E+02 ( -0.77021E+00/electron) + ion-ion energy : -0.4217654841E+02 ( -0.52721E+01/ion) - kinetic (planewave) : 0.2432337649E+02 ( 0.15202E+01/electron) - V_local (planewave) : -0.1579907665E+02 ( -0.98744E+00/electron) - V_nl (planewave) : 0.2594563616E+01 ( 0.16216E+00/electron) - V_Coul (planewave) : 0.1005158106E+02 ( 0.62822E+00/electron) - V_xc. (planewave) : -0.1610918641E+02 ( -0.10068E+01/electron) - Virial Coefficient : -0.7919179471E+00 + kinetic (planewave) : 0.2432239747E+02 ( 0.15201E+01/electron) + V_local (planewave) : -0.1579971703E+02 ( -0.98748E+00/electron) + V_nl (planewave) : 0.2594555134E+01 ( 0.16216E+00/electron) + V_Coul (planewave) : 0.1005175996E+02 ( 0.62823E+00/electron) + V_xc. (planewave) : -0.1610882932E+02 ( -0.10068E+01/electron) + Virial Coefficient : -0.7919544640E+00 orbital energies: - 0.3692650E+00 ( 10.048eV) - 0.3692640E+00 ( 10.048eV) - 0.3692626E+00 ( 10.048eV) - 0.2442623E+00 ( 6.647eV) - 0.2442608E+00 ( 6.647eV) - 0.2442581E+00 ( 6.647eV) - 0.2442565E+00 ( 6.647eV) - 0.2442541E+00 ( 6.647eV) - 0.2442526E+00 ( 6.647eV) - 0.6875098E-01 ( 1.871eV) - 0.6875039E-01 ( 1.871eV) - 0.6875011E-01 ( 1.871eV) - -0.1279367E-01 ( -0.348eV) - -0.1279368E-01 ( -0.348eV) - -0.1279369E-01 ( -0.348eV) - -0.2105775E+00 ( -5.730eV) + 0.3692225E+00 ( 10.047eV) + 0.3692221E+00 ( 10.047eV) + 0.3692211E+00 ( 10.047eV) + 0.2442236E+00 ( 6.646eV) + 0.2442229E+00 ( 6.646eV) + 0.2442219E+00 ( 6.646eV) + 0.2442216E+00 ( 6.646eV) + 0.2442207E+00 ( 6.646eV) + 0.2442201E+00 ( 6.646eV) + 0.6871925E-01 ( 1.870eV) + 0.6871917E-01 ( 1.870eV) + 0.6871915E-01 ( 1.870eV) + -0.1282587E-01 ( -0.349eV) + -0.1282591E-01 ( -0.349eV) + -0.1282592E-01 ( -0.349eV) + -0.2105933E+00 ( -5.731eV) - Total PSPW energy : -0.3835684232E+02 + Total PSPW energy : -0.3835684228E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, -0.0000 ) -spin down ( 0.0000, 0.0000, -0.0000 ) - total ( 0.0000, 0.0000, -0.0000 ) -ionic ( 0.0000, 0.0000, -0.0000 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0001, -0.0002 ) au -|mu| = 0.0003 au, 0.0007 Debye +spin up ( 0.0000, -0.0000, 0.0000 ) +spin down ( 0.0000, -0.0000, 0.0000 ) + total ( 0.0000, -0.0000, 0.0000 ) +ionic ( 0.0000, 1.0218, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0001, -0.0002 ) au -|mu| = 0.0003 au, 0.0007 Debye +mu = ( 0.0001, 32.6963, -0.0000 ) au +|mu| = 32.6963 au, 83.1009 Debye -Translation force removed: ( -0.00000 -0.00000 0.00000) +Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00000 0.00001 0.00000 ) - 2 Si ( -0.00000 -0.00003 -0.00001 ) - 3 Si ( 0.00000 -0.00000 -0.00000 ) - 4 Si ( -0.00000 0.00003 -0.00000 ) - 5 C ( -0.00002 -0.00001 0.00004 ) - 6 C ( -0.00003 -0.00001 -0.00004 ) - 7 C ( 0.00003 -0.00002 -0.00002 ) - 8 C ( 0.00002 0.00001 0.00004 ) - C.O.M. ( -0.00000 -0.00000 0.00000 ) + 1 Si ( 0.000002 -0.000001 0.000013 ) + 2 Si ( -0.000000 -0.000006 -0.000010 ) + 3 Si ( 0.000002 -0.000001 -0.000001 ) + 4 Si ( -0.000001 0.000004 0.000005 ) + 5 C ( 0.000006 0.000037 0.000012 ) + 6 C ( -0.000033 -0.000029 -0.000020 ) + 7 C ( 0.000030 -0.000033 -0.000009 ) + 8 C ( -0.000011 0.000034 0.000001 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.102555E-03 - |F|/nion = 0.128193E-04 - max|Fatom|= 0.486003E-04 ( 0.002eV/Angstrom) + |F| = 0.868850E-04 + |F|/nion = 0.108606E-04 + max|Fatom|= 0.480491E-04 ( 0.002eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -17023,69 +17125,71 @@ Translation force removed: ( -0.00000 -0.00000 0.00000) ============= total gradient ============== - S = ( 0.00007 -0.00000 0.00000 ) - ( -0.00000 0.00007 0.00000 ) - ( 0.00000 0.00000 0.00007 ) + S = ( 0.00012 -0.00000 0.00000 ) + ( -0.00000 0.00012 0.00000 ) + ( 0.00000 0.00000 0.00012 ) =================================================== - |S| = 0.11500E-03 - pressure = 0.664E-04 au - = 0.195E-01 Mbar - = 0.195E+01 GPa - = 0.193E+05 atm + |S| = 0.21136E-03 + pressure = 0.122E-03 au + = 0.359E-01 Mbar + = 0.359E+01 GPa + = 0.354E+05 atm - - dE/da = 0.00007 - dE/db = 0.00007 - dE/dc = 0.00007 + + dE/da = 0.00012 + dE/db = 0.00012 + dE/dc = 0.00012 dE/dalpha = -0.00000 dE/dbeta = -0.00000 dE/dgamma = 0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:52 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si 2.162705 2.162688 2.162686 -Si 0.000008 0.000135 -2.162692 -Si -0.000007 -2.162678 -0.000002 -Si -2.162703 -0.000125 -0.000005 -C -1.081284 -1.081334 -1.081459 -C 1.081433 1.081363 -1.081235 -C 1.081265 -1.081315 1.081432 -C -1.081408 1.081329 1.081234 + + 8 + +Si 2.162768 2.162771 2.162742 +Si 0.000004 0.000011 -2.162735 +Si -0.000000 2.162769 0.000012 +Si -2.162765 -0.000016 -0.000005 +C -1.081391 -1.081428 -1.081396 +C 1.081423 1.081415 -1.081361 +C 1.081355 -1.081350 1.081397 +C -1.081373 1.081348 1.081388 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -17097,47 +17201,47 @@ C -1.081408 1.081329 1.081234 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69590E+00 E= 0.36927E+00 ( 10.048eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69592E+00 E= 0.36922E+00 ( 10.047eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01316 -0.08341 -0.06901 0.03797 + 1 Si 1 0.01315 0.08376 -0.01446 0.07696 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01313 -0.08317 -0.06907 0.03797 + 2 Si 1 0.01316 0.08380 -0.01445 0.07700 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01315 -0.08314 -0.06923 0.03796 + 3 Si 1 0.01316 0.08379 -0.01446 0.07698 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01317 -0.08336 -0.06915 0.03798 + 4 Si 1 0.01315 0.08378 -0.01446 0.07698 s 5 C 0 0.00000 -0.00001 px pz py - 5 C 1 0.23685 0.35338 0.29328 -0.16112 + 5 C 1 0.23684 -0.35550 0.06134 -0.32665 s 6 C 0 0.00000 0.00002 px pz py - 6 C 1 0.23682 0.35335 0.29328 -0.16110 + 6 C 1 0.23685 -0.35551 0.06133 -0.32665 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23685 0.35335 0.29331 -0.16112 + 7 C 1 0.23685 -0.35551 0.06134 -0.32665 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00001 px pz py - 8 C 1 0.23686 0.35338 0.29330 -0.16113 + 8 C 1 0.23685 -0.35551 0.06134 -0.32665 === DISTRIBUTION === - 1(Si ) 0.0132 2(Si ) 0.0131 3(Si ) 0.0131 4(Si ) 0.0132 - 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2369 8(C ) 0.2369 + 1(Si ) 0.0131 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -17149,761 +17253,761 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69590E+00 E= 0.36926E+00 ( 10.048eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69592E+00 E= 0.36922E+00 ( 10.047eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.01315 -0.02435 0.10234 0.04571 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.01315 -0.02432 0.10234 0.04570 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.01315 -0.02433 0.10234 0.04570 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.01316 -0.02435 0.10234 0.04571 + s + 5 C 0 0.00000 -0.00001 + px pz py + 5 C 1 0.23685 0.10328 -0.43425 -0.19393 + s + 6 C 0 0.00000 0.00001 + px pz py + 6 C 1 0.23685 0.10326 -0.43425 -0.19394 + s + 7 C 0 0.00000 0.00001 + px pz py + 7 C 1 0.23684 0.10326 -0.43424 -0.19393 + s + 8 C 0 0.00000 -0.00001 + px pz py + 8 C 1 0.23685 0.10328 -0.43425 -0.19394 + + +=== DISTRIBUTION === + + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69592E+00 E= 0.36922E+00 ( 10.047eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.01316 0.07447 0.04973 -0.07171 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.01315 0.07444 0.04973 -0.07167 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.01315 0.07445 0.04972 -0.07169 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.01315 0.07445 0.04971 -0.07169 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.23684 -0.31590 -0.21098 0.30420 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.23684 -0.31591 -0.21098 0.30419 + s + 7 C 0 0.00000 -0.00002 + px pz py + 7 C 1 0.23685 -0.31591 -0.21099 0.30420 + s + 8 C 0 0.00000 0.00001 + px pz py + 8 C 1 0.23684 -0.31590 -0.21098 0.30419 + + +=== DISTRIBUTION === + + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2369 8(C ) 0.2368 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.09057 -0.20108 -0.09220 0.20404 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.10957 0.23726 0.09220 0.21160 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10855 -0.23726 0.10307 -0.20405 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.09583 0.20107 -0.10307 -0.21160 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.14944 -0.25875 0.27050 0.09652 + s + 6 C 0 0.00000 0.00001 + px pz py + 6 C 1 0.15319 -0.24556 -0.27050 -0.14041 + s + 7 C 0 0.00000 0.00001 + px pz py + 7 C 1 0.13791 0.24556 0.26133 -0.09651 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.15496 0.25875 -0.26133 0.14041 + + +=== DISTRIBUTION === + + 1(Si ) 0.0906 2(Si ) 0.1096 3(Si ) 0.1085 4(Si ) 0.0958 + 5(C ) 0.1494 6(C ) 0.1532 7(C ) 0.1379 8(C ) 0.1550 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.10269 -0.24123 0.07617 0.19672 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.09231 -0.21018 -0.07617 -0.20574 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.09593 0.21018 0.11428 -0.19671 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.11358 0.24124 -0.11428 0.20573 + s + 5 C 0 0.00000 0.00001 + px pz py + 5 C 1 0.15107 -0.11007 -0.22531 0.29697 + s + 6 C 0 0.00000 -0.00001 + px pz py + 6 C 1 0.12828 0.12101 0.22531 0.25073 + s + 7 C 0 0.00000 0.00001 + px pz py + 7 C 1 0.17200 -0.12102 0.26298 -0.29698 + s + 8 C 0 0.00000 -0.00001 + px pz py + 8 C 1 0.14414 0.11006 -0.26299 -0.25073 + + +=== DISTRIBUTION === + + 1(Si ) 0.1027 2(Si ) 0.0923 3(Si ) 0.0959 4(Si ) 0.1136 + 5(C ) 0.1511 6(C ) 0.1283 7(C ) 0.1720 8(C ) 0.1441 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00001 + px pz py + 1 Si 1 0.11889 -0.02457 0.30829 -0.15245 + s + 2 Si 0 0.00000 0.00001 + px pz py + 2 Si 1 0.11553 -0.00636 -0.30829 0.14297 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.08617 0.00635 0.25076 0.15246 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.08393 0.02457 -0.25076 -0.14298 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.14762 -0.33340 0.19028 -0.01614 + s + 6 C 0 0.00000 -0.00001 + px pz py + 6 C 1 0.15804 0.34491 -0.19027 0.05366 + s + 7 C 0 0.00000 -0.00001 + px pz py + 7 C 1 0.14750 -0.34490 -0.16818 0.01614 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.14232 0.33340 0.16817 -0.05367 + + +=== DISTRIBUTION === + + 1(Si ) 0.1189 2(Si ) 0.1155 3(Si ) 0.0862 4(Si ) 0.0839 + 5(C ) 0.1476 6(C ) 0.1580 7(C ) 0.1475 8(C ) 0.1423 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.01316 -0.00645 0.06114 0.09687 - s - 2 Si 0 0.00000 0.00003 - px pz py - 2 Si 1 0.01315 -0.00667 0.06113 0.09679 - s - 3 Si 0 0.00000 0.00001 - px pz py - 3 Si 1 0.01316 -0.00672 0.06109 0.09686 - s - 4 Si 0 0.00000 -0.00003 - px pz py - 4 Si 1 0.01314 -0.00647 0.06110 0.09678 - s - 5 C 0 0.00000 0.00004 - px pz py - 5 C 1 0.23687 0.02795 -0.25936 -0.41087 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.23687 0.02786 -0.25936 -0.41088 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.23682 0.02786 -0.25930 -0.41086 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.23683 0.02796 -0.25930 -0.41087 - - -=== DISTRIBUTION === - - 1(Si ) 0.0132 2(Si ) 0.0131 3(Si ) 0.0132 4(Si ) 0.0131 - 5(C ) 0.2369 6(C ) 0.2369 7(C ) 0.2368 8(C ) 0.2368 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69590E+00 E= 0.36926E+00 ( 10.048eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.01316 0.07848 -0.06828 0.04836 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.01317 0.07866 -0.06820 0.04832 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.01315 0.07870 -0.06799 0.04837 - s - 4 Si 0 0.00000 -0.00002 - px pz py - 4 Si 1 0.01313 0.07851 -0.06805 0.04831 - s - 5 C 0 0.00000 -0.00002 - px pz py - 5 C 1 0.23682 -0.33345 0.28907 -0.20511 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.23685 -0.33349 0.28907 -0.20512 - s - 7 C 0 0.00000 0.00004 - px pz py - 7 C 1 0.23687 -0.33348 0.28910 -0.20513 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.23684 -0.33345 0.28911 -0.20511 - - -=== DISTRIBUTION === - - 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0131 - 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2368 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24426E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.10691 -0.16637 0.27868 0.03961 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.14677 -0.26190 -0.27868 -0.02274 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.09639 0.26189 0.16199 -0.03961 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.05444 0.16639 -0.16197 0.02274 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.12194 -0.27757 -0.09577 0.18902 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.18457 0.25709 0.09577 0.33061 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.10223 -0.25709 -0.02013 -0.18902 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18675 0.27756 0.02011 -0.33061 - - -=== DISTRIBUTION === - - 1(Si ) 0.1069 2(Si ) 0.1468 3(Si ) 0.0964 4(Si ) 0.0544 - 5(C ) 0.1219 6(C ) 0.1846 7(C ) 0.1022 8(C ) 0.1867 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24426E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.12078 -0.28386 -0.17868 0.09101 + 1 Si 1 0.09792 0.04732 -0.28266 -0.12563 s 2 Si 0 0.00000 -0.00001 px pz py - 2 Si 1 0.05590 0.14841 0.17871 0.04404 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.08781 -0.14844 0.23978 -0.09101 - s - 4 Si 0 0.00000 -0.00001 - px pz py - 4 Si 1 0.14001 0.28384 -0.23980 -0.04405 - s - 5 C 0 0.00000 0.00002 - px pz py - 5 C 1 0.18172 -0.11899 0.23375 0.33604 - s - 6 C 0 0.00000 0.00002 - px pz py - 6 C 1 0.08614 -0.04486 -0.23376 -0.17172 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.19945 0.04488 0.29073 -0.33603 - s - 8 C 0 0.00000 -0.00002 - px pz py - 8 C 1 0.12817 0.11900 -0.29073 0.17172 - - -=== DISTRIBUTION === - - 1(Si ) 0.1208 2(Si ) 0.0559 3(Si ) 0.0878 4(Si ) 0.1400 - 5(C ) 0.1817 6(C ) 0.0861 7(C ) 0.1995 8(C ) 0.1282 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24426E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00001 - px pz py - 1 Si 1 0.19448 0.05391 0.00982 0.43758 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.00046 -0.00939 -0.00983 -0.01659 - s - 3 Si 0 0.00000 0.00001 - px pz py - 3 Si 1 0.19898 0.00941 -0.08607 -0.43759 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.01059 -0.05391 0.08607 0.01659 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.14955 -0.20915 -0.31394 -0.08517 - s - 6 C 0 0.00000 -0.00001 - px pz py - 6 C 1 0.19052 -0.30166 0.31394 0.03117 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.15448 0.30165 0.23712 0.08518 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.10094 0.20914 -0.23712 -0.03118 - - -=== DISTRIBUTION === - - 1(Si ) 0.1945 2(Si ) 0.0005 3(Si ) 0.1990 4(Si ) 0.0106 - 5(C ) 0.1496 6(C ) 0.1905 7(C ) 0.1545 8(C ) 0.1009 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24426E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00001 - px pz py - 1 Si 1 0.00236 0.01345 0.04584 0.00869 - s - 2 Si 0 0.00000 -0.00005 - px pz py - 2 Si 1 0.20128 -0.01368 -0.04584 0.44609 - s - 3 Si 0 0.00000 0.00001 - px pz py - 3 Si 1 0.00097 0.01368 -0.02668 -0.00868 - s - 4 Si 0 0.00000 -0.00005 - px pz py - 4 Si 1 0.19989 -0.01345 0.02668 -0.44609 - s - 5 C 0 0.00000 0.00003 - px pz py - 5 C 1 0.14654 -0.28752 0.24890 -0.04383 - s - 6 C 0 0.00000 0.00003 - px pz py - 6 C 1 0.13374 -0.26427 -0.24890 0.04411 - s - 7 C 0 0.00000 0.00003 - px pz py - 7 C 1 0.15118 0.26427 -0.28181 0.04389 - s - 8 C 0 0.00000 0.00003 - px pz py - 8 C 1 0.16404 0.28752 0.28182 -0.04416 - - -=== DISTRIBUTION === - - 1(Si ) 0.0024 2(Si ) 0.2013 3(Si ) 0.0010 4(Si ) 0.1999 - 5(C ) 0.1465 6(C ) 0.1337 7(C ) 0.1512 8(C ) 0.1640 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24425E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.09656 0.22585 -0.21256 0.01933 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.09536 -0.22295 0.21255 0.02192 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.10558 0.22293 0.23560 -0.01933 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.10700 -0.22588 -0.23559 -0.02191 - s - 5 C 0 0.00000 -0.00002 - px pz py - 5 C 1 0.14775 -0.03899 -0.27070 0.27010 - s - 6 C 0 0.00000 -0.00003 - px pz py - 6 C 1 0.14829 -0.01103 0.27070 -0.27365 - s - 7 C 0 0.00000 0.00002 - px pz py - 7 C 1 0.14806 0.01106 -0.27384 -0.27010 - s - 8 C 0 0.00000 0.00003 - px pz py - 8 C 1 0.15139 0.03901 0.27384 0.27365 - - -=== DISTRIBUTION === - - 1(Si ) 0.0966 2(Si ) 0.0954 3(Si ) 0.1056 4(Si ) 0.1070 - 5(C ) 0.1478 6(C ) 0.1483 7(C ) 0.1481 8(C ) 0.1514 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24425E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.08565 -0.19975 -0.21278 -0.02178 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.10699 -0.24831 0.21280 0.00668 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.11702 0.24832 -0.23428 0.02178 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.09484 0.19975 0.23430 -0.00669 - s - 5 C 0 0.00000 -0.00002 - px pz py - 5 C 1 0.14573 0.28038 -0.01220 0.25878 - s - 6 C 0 0.00000 0.00002 - px pz py - 6 C 1 0.14998 -0.26207 0.01218 0.28487 - s - 7 C 0 0.00000 0.00003 - px pz py - 7 C 1 0.13783 0.26207 -0.04674 -0.25878 - s - 8 C 0 0.00000 -0.00002 - px pz py - 8 C 1 0.16195 -0.28039 0.04672 -0.28487 - - -=== DISTRIBUTION === - - 1(Si ) 0.0857 2(Si ) 0.1070 3(Si ) 0.1170 4(Si ) 0.0948 - 5(C ) 0.1457 6(C ) 0.1500 7(C ) 0.1378 8(C ) 0.1620 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68751E-01 ( 1.871eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.18924 -0.43502 - px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00001 - s - 2 Si 0 0.01900 0.13785 - px pz py - 2 Si 1 0.00000 0.00000 -0.00002 0.00006 - s - 3 Si 0 0.04046 0.20115 - px pz py - 3 Si 1 0.00000 -0.00000 0.00001 -0.00001 - s - 4 Si 0 0.00922 0.09603 - px pz py - 4 Si 1 0.00000 -0.00000 0.00001 -0.00005 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.18552 -0.28751 -0.25203 -0.19835 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.18552 0.28749 -0.25204 0.19834 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18552 0.28751 0.25202 -0.19835 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.18551 -0.28749 0.25204 0.19834 - - -=== DISTRIBUTION === - - 1(Si ) 0.1892 2(Si ) 0.0190 3(Si ) 0.0405 4(Si ) 0.0092 - 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2579 0.7421 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68750E-01 ( 1.871eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00218 0.04666 - px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00004 - s - 2 Si 0 0.11290 -0.33601 - px pz py - 2 Si 1 0.00000 0.00000 -0.00001 -0.00008 - s - 3 Si 0 0.13644 0.36938 - px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00001 - s - 4 Si 0 0.00641 -0.08004 - px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00012 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.18553 -0.02829 -0.24540 0.35285 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18551 0.02832 -0.24538 -0.35284 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.18553 0.02829 0.24540 0.35285 - s - 8 C 0 0.00000 -0.00000 - px pz py - 8 C 1 0.18551 -0.02832 0.24538 -0.35284 - - -=== DISTRIBUTION === - - 1(Si ) 0.0022 2(Si ) 0.1129 3(Si ) 0.1364 4(Si ) 0.0064 - 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2579 0.7421 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68750E-01 ( 1.871eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00202 -0.04499 - px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00004 - s - 2 Si 0 0.06154 -0.24808 - px pz py - 2 Si 1 0.00000 -0.00000 -0.00001 0.00006 - s - 3 Si 0 0.01654 -0.12861 - px pz py - 3 Si 1 0.00000 0.00001 0.00000 -0.00006 - s - 4 Si 0 0.17782 0.42169 - px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00002 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.18551 0.31946 -0.24855 -0.14721 - s - 6 C 0 0.00000 0.00002 - px pz py - 6 C 1 0.18553 -0.31947 -0.24856 0.14725 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.18551 -0.31947 0.24855 -0.14722 - s - 8 C 0 0.00000 0.00002 - px pz py - 8 C 1 0.18553 0.31948 0.24856 0.14725 - - -=== DISTRIBUTION === - - 1(Si ) 0.0020 2(Si ) 0.0615 3(Si ) 0.0165 4(Si ) 0.1778 - 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2579 0.7421 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12794E-01 ( -0.348eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17326 -0.28963 -0.29878 -0.01022 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.17325 0.28962 -0.29878 0.01022 + 2 Si 1 0.08591 -0.03732 0.28266 -0.06796 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17326 0.28963 0.29879 -0.01022 + 3 Si 1 0.11550 0.03731 0.31357 0.12563 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17328 -0.28964 0.29880 0.01022 + 4 Si 1 0.10518 -0.04732 -0.31357 0.06796 s - 5 C 0 0.15872 0.39839 + 5 C 0 0.00000 0.00001 px pz py - 5 C 1 0.00000 0.00003 -0.00004 0.00000 + 5 C 1 0.13648 0.09869 -0.01636 0.35563 s - 6 C 0 0.00000 -0.00071 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.00000 -0.00002 0.00003 -0.00000 + 6 C 1 0.15408 0.13619 0.01635 -0.36778 s - 7 C 0 0.14806 -0.38479 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.00000 0.00003 -0.00004 -0.00000 + 7 C 1 0.15248 -0.13619 -0.08633 -0.35563 s - 8 C 0 0.00017 -0.01290 + 8 C 0 0.00000 0.00001 px pz py - 8 C 1 0.00000 -0.00001 0.00002 -0.00000 + 8 C 1 0.15245 -0.09869 0.08633 0.36778 === DISTRIBUTION === - 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 - 5(C ) 0.1587 6(C ) 0.0000 7(C ) 0.1481 8(C ) 0.0002 + 1(Si ) 0.0979 2(Si ) 0.0859 3(Si ) 0.1155 4(Si ) 0.1052 + 5(C ) 0.1365 6(C ) 0.1541 7(C ) 0.1525 8(C ) 0.1525 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3069 0.6931 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12794E-01 ( -0.348eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.17327 -0.26638 0.26438 -0.18003 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.17327 0.26639 0.26438 0.18004 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.17326 0.26638 -0.26437 -0.18003 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.17325 -0.26637 -0.26436 0.18004 - s - 5 C 0 0.01468 0.12115 - px pz py - 5 C 1 0.00000 0.00001 0.00002 -0.00000 - s - 6 C 0 0.22376 -0.47303 - px pz py - 6 C 1 0.00000 -0.00002 -0.00004 0.00001 - s - 7 C 0 0.01404 0.11848 - px pz py - 7 C 1 0.00000 0.00002 0.00001 0.00000 - s - 8 C 0 0.05448 0.23340 - px pz py - 8 C 1 0.00000 -0.00003 -0.00005 0.00000 - - -=== DISTRIBUTION === - - 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 - 5(C ) 0.0147 6(C ) 0.2238 7(C ) 0.0140 8(C ) 0.0545 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3069 0.6931 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12794E-01 ( -0.348eV) +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17326 -0.13572 0.11873 0.37516 + 1 Si 1 0.12892 0.26470 0.10616 0.21815 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17326 0.13572 0.11873 -0.37516 + 2 Si 1 0.06837 0.17125 -0.10616 -0.16665 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17326 0.13572 -0.11873 0.37516 + 3 Si 1 0.09315 -0.17125 0.12741 -0.21815 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17326 -0.13572 -0.11872 -0.37516 + 4 Si 1 0.11407 -0.26469 -0.12741 0.16666 s - 5 C 0 0.05682 -0.23836 + 5 C 0 0.00000 -0.00001 px pz py - 5 C 1 0.00000 0.00001 -0.00000 -0.00000 + 5 C 1 0.17737 -0.17294 -0.29013 -0.25158 s - 6 C 0 0.00645 0.08033 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.00000 -0.00002 -0.00003 -0.00000 + 6 C 1 0.17330 0.11045 0.29013 -0.27736 s - 7 C 0 0.06811 -0.26098 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.00000 0.00001 0.00002 -0.00001 + 7 C 1 0.10673 -0.11046 0.17675 0.25157 s - 8 C 0 0.17557 0.41901 + 8 C 0 0.00000 0.00001 px pz py - 8 C 1 0.00000 -0.00000 -0.00001 -0.00002 + 8 C 1 0.13808 0.17294 -0.17676 0.27736 === DISTRIBUTION === - 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 - 5(C ) 0.0568 6(C ) 0.0065 7(C ) 0.0681 8(C ) 0.1756 + 1(Si ) 0.1289 2(Si ) 0.0684 3(Si ) 0.0932 4(Si ) 0.1141 + 5(C ) 0.1774 6(C ) 0.1733 7(C ) 0.1067 8(C ) 0.1381 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3069 0.6931 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35590E+01 E=-0.21058E+00 ( -5.730eV) +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.06778 -0.17528 0.04172 -0.18792 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.13509 0.26651 -0.04172 -0.24964 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10747 -0.26651 -0.03362 0.18791 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.09418 0.17529 0.03361 0.24964 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.13125 0.26053 0.23057 -0.10105 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.12635 0.27036 -0.23057 -0.00964 + s + 7 C 0 0.00000 -0.00001 + px pz py + 7 C 1 0.17662 -0.27036 0.30547 0.10105 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.16128 -0.26053 -0.30547 0.00964 + + +=== DISTRIBUTION === + + 1(Si ) 0.0678 2(Si ) 0.1351 3(Si ) 0.1075 4(Si ) 0.0942 + 5(C ) 0.1312 6(C ) 0.1263 7(C ) 0.1766 8(C ) 0.1613 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18407E+01 E= 0.68719E-01 ( 1.870eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.13557 -0.36820 + px pz py + 1 Si 1 0.00000 0.00000 0.00003 -0.00000 + s + 2 Si 0 0.00843 -0.09180 + px pz py + 2 Si 1 0.00000 0.00000 -0.00003 0.00000 + s + 3 Si 0 0.08637 0.29388 + px pz py + 3 Si 1 0.00000 0.00000 0.00001 -0.00000 + s + 4 Si 0 0.02759 0.16612 + px pz py + 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18552 -0.17138 -0.39009 -0.06302 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18552 0.17137 -0.39010 0.06303 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18551 0.17136 0.39009 -0.06302 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18551 -0.17136 0.39009 0.06302 + + +=== DISTRIBUTION === + + 1(Si ) 0.1356 2(Si ) 0.0084 3(Si ) 0.0864 4(Si ) 0.0276 + 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2580 0.7420 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18407E+01 E= 0.68719E-01 ( 1.870eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00118 0.03437 + px pz py + 1 Si 1 0.00000 0.00001 -0.00000 0.00001 + s + 2 Si 0 0.00564 0.07511 + px pz py + 2 Si 1 0.00000 -0.00000 0.00001 -0.00001 + s + 3 Si 0 0.08724 0.29536 + px pz py + 3 Si 1 0.00000 -0.00000 -0.00000 0.00001 + s + 4 Si 0 0.16389 -0.40484 + px pz py + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18551 -0.31417 0.09284 0.27962 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18551 0.31417 0.09284 -0.27963 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18551 0.31417 -0.09284 0.27962 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18551 -0.31417 -0.09284 -0.27962 + + +=== DISTRIBUTION === + + 1(Si ) 0.0012 2(Si ) 0.0056 3(Si ) 0.0872 4(Si ) 0.1639 + 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2580 0.7420 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18407E+01 E= 0.68719E-01 ( 1.870eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05672 0.23815 + px pz py + 1 Si 1 0.00000 -0.00000 0.00002 -0.00000 + s + 2 Si 0 0.17940 -0.42355 + px pz py + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00001 + s + 3 Si 0 0.01986 0.14094 + px pz py + 3 Si 1 0.00000 0.00000 -0.00002 -0.00000 + s + 4 Si 0 0.00198 0.04447 + px pz py + 4 Si 1 0.00000 0.00000 -0.00002 0.00001 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18551 0.23967 -0.15722 0.32148 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18550 -0.23967 -0.15722 -0.32148 + s + 7 C 0 0.00000 -0.00001 + px pz py + 7 C 1 0.18552 -0.23967 0.15723 0.32148 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18551 0.23967 0.15723 -0.32148 + + +=== DISTRIBUTION === + + 1(Si ) 0.0567 2(Si ) 0.1794 3(Si ) 0.0199 4(Si ) 0.0020 + 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2580 0.7420 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25575E+01 E=-0.12826E-01 ( -0.349eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17326 0.20447 0.35882 -0.05192 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17326 -0.20447 0.35882 0.05191 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17326 -0.20447 -0.35882 -0.05191 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17326 0.20447 -0.35882 0.05191 + s + 5 C 0 0.11583 -0.34034 + px pz py + 5 C 1 0.00000 -0.00000 0.00001 -0.00000 + s + 6 C 0 0.01884 -0.13727 + px pz py + 6 C 1 0.00000 0.00001 -0.00001 0.00000 + s + 7 C 0 0.16764 0.40944 + px pz py + 7 C 1 0.00000 -0.00001 0.00000 0.00000 + s + 8 C 0 0.00465 0.06818 + px pz py + 8 C 1 0.00000 -0.00001 -0.00000 0.00001 + + +=== DISTRIBUTION === + + 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 + 5(C ) 0.1158 6(C ) 0.0188 7(C ) 0.1676 8(C ) 0.0046 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3070 0.6930 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25575E+01 E=-0.12826E-01 ( -0.349eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17326 -0.34353 0.21080 0.10397 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17326 0.34353 0.21080 -0.10396 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17326 0.34353 -0.21080 0.10396 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17326 -0.34353 -0.21080 -0.10396 + s + 5 C 0 0.00037 0.01915 + px pz py + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 6 C 0 0.08984 -0.29973 + px pz py + 6 C 1 0.00000 -0.00001 -0.00000 0.00000 + s + 7 C 0 0.02481 -0.15753 + px pz py + 7 C 1 0.00000 0.00001 -0.00000 -0.00001 + s + 8 C 0 0.19194 0.43811 + px pz py + 8 C 1 0.00000 0.00000 -0.00000 -0.00001 + + +=== DISTRIBUTION === + + 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 + 5(C ) 0.0004 6(C ) 0.0898 7(C ) 0.0248 8(C ) 0.1919 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3070 0.6930 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25575E+01 E=-0.12826E-01 ( -0.349eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17326 -0.11591 0.00823 -0.39969 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17326 0.11591 0.00823 0.39969 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.17326 0.11591 -0.00823 -0.39969 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17326 -0.11591 -0.00823 0.39969 + s + 5 C 0 0.11403 0.33768 + px pz py + 5 C 1 0.00000 -0.00001 0.00000 -0.00002 + s + 6 C 0 0.12154 -0.34863 + px pz py + 6 C 1 0.00000 -0.00001 0.00000 -0.00002 + s + 7 C 0 0.03777 0.19434 + px pz py + 7 C 1 0.00000 0.00000 -0.00000 0.00002 + s + 8 C 0 0.03363 -0.18339 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00001 + + +=== DISTRIBUTION === + + 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 + 5(C ) 0.1140 6(C ) 0.1215 7(C ) 0.0378 8(C ) 0.0336 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3070 0.6930 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35588E+01 E=-0.21059E+00 ( -5.731eV) NO ATOM L POPULATION s 1 Si 0 0.15189 -0.38973 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 s 2 Si 0 0.15189 -0.38973 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 -0.00001 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 3 Si 0 0.15189 -0.38973 px pz py - 3 Si 1 0.00000 0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 -0.00000 0.00000 s 4 Si 0 0.15189 -0.38973 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 0.00001 + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s 5 C 0 0.09811 -0.31323 px pz py - 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s 6 C 0 0.09811 -0.31323 px pz py - 6 C 1 0.00000 -0.00000 -0.00000 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09811 -0.31323 px pz py @@ -17911,7 +18015,7 @@ NO ATOM L POPULATION s 8 C 0 0.09811 -0.31323 px pz py - 8 C 1 0.00000 0.00000 0.00000 0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -17924,30 +18028,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51136 0.34534 1.16602 - 1 Si DOWN 1.51136 0.34534 1.16602 - 2 Si UP 1.51134 0.34534 1.16601 - 2 Si DOWN 1.51134 0.34534 1.16601 - 3 Si UP 1.51134 0.34534 1.16601 - 3 Si DOWN 1.51134 0.34534 1.16601 - 4 Si UP 1.51134 0.34533 1.16600 - 4 Si DOWN 1.51134 0.34533 1.16600 - 5 C UP 2.48866 0.32832 2.16033 - 5 C DOWN 2.48866 0.32832 2.16033 - 6 C UP 2.48866 0.32832 2.16033 - 6 C DOWN 2.48866 0.32832 2.16033 - 7 C UP 2.48866 0.32832 2.16033 - 7 C DOWN 2.48866 0.32832 2.16033 - 8 C UP 2.48866 0.32832 2.16033 - 8 C DOWN 2.48866 0.32832 2.16033 + 1 Si UP 1.51136 0.34536 1.16601 + 1 Si DOWN 1.51136 0.34536 1.16601 + 2 Si UP 1.51136 0.34536 1.16601 + 2 Si DOWN 1.51136 0.34536 1.16601 + 3 Si UP 1.51136 0.34536 1.16601 + 3 Si DOWN 1.51136 0.34536 1.16601 + 4 Si UP 1.51136 0.34536 1.16601 + 4 Si DOWN 1.51136 0.34536 1.16601 + 5 C UP 2.48864 0.32833 2.16030 + 5 C DOWN 2.48864 0.32833 2.16030 + 6 C UP 2.48864 0.32833 2.16030 + 6 C DOWN 2.48864 0.32833 2.16030 + 7 C UP 2.48864 0.32833 2.16030 + 7 C DOWN 2.48864 0.32833 2.16030 + 8 C UP 2.48864 0.32833 2.16030 + 8 C DOWN 2.48864 0.32833 2.16030 @@ -17957,7 +18061,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.84% 83.16% 0.00% 0.00% UP 16.84% 83.16% 0.00% 0.00% TOTAL 16.84% 83.16% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -17966,72 +18070,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -3.030 4.000 0.970 - 2 Si -3.030 4.000 0.970 - 3 Si -3.030 4.000 0.970 - 4 Si -3.030 4.000 0.970 - 5 C -4.969 4.000 -0.969 - 6 C -4.970 4.000 -0.970 - 7 C -4.970 4.000 -0.970 - 8 C -4.970 4.000 -0.970 + 1 Si -2.586 4.000 1.414 + 2 Si -2.586 4.000 1.414 + 3 Si -2.586 4.000 1.414 + 4 Si -2.586 4.000 1.414 + 5 C -5.414 4.000 -1.414 + 6 C -5.414 4.000 -1.414 + 7 C -5.414 4.000 -1.414 + 8 C -5.414 4.000 -1.414 Total Q -32.000 32.000 0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -4.717 10.668 -8.981 - 2 Si 4.000 -4.720 10.675 -8.985 - 3 Si 4.000 -4.720 10.675 -8.985 - 4 Si 4.000 -4.724 10.681 -8.988 - 5 C 4.000 2.448 -3.677 -3.741 - 6 C 4.000 2.441 -3.663 -3.748 - 7 C 4.000 2.440 -3.663 -3.747 - 8 C 4.000 2.440 -3.663 -3.747 + 1 Si 4.000 2.149 -1.371 -3.364 + 2 Si 4.000 2.149 -1.371 -3.364 + 3 Si 4.000 2.149 -1.371 -3.364 + 4 Si 4.000 2.149 -1.371 -3.364 + 5 C 4.000 1.983 -2.340 -5.057 + 6 C 4.000 1.983 -2.340 -5.057 + 7 C 4.000 1.983 -2.340 -5.057 + 8 C 4.000 1.983 -2.340 -5.057 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00001 ) - (electronic) =( 0.00000 0.00001 0.00001 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00002 -0.00000 ) - (ion) =( 0.00000 0.00006 0.00001 ) - (electronic) =( -0.00000 -0.00008 -0.00001 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 -0.00000 ) - (electronic) =( 0.00000 -0.00002 0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00002 0.00000 ) - (ion) =( 0.00000 -0.00006 -0.00000 ) - (electronic) =( -0.00000 0.00008 0.00000 ) - 5 C Atomic Electric Field =( 0.00001 0.00003 0.00001 ) - (ion) =( 0.00000 -0.00001 -0.00002 ) - (electronic) =( 0.00001 0.00005 0.00003 ) - 6 C Atomic Electric Field =( -0.00000 -0.00002 0.00003 ) - (ion) =( 0.00001 0.00001 0.00000 ) - (electronic) =( -0.00001 -0.00004 0.00003 ) - 7 C Atomic Electric Field =( -0.00002 0.00003 -0.00002 ) - (ion) =( -0.00000 -0.00001 0.00002 ) - (electronic) =( -0.00001 0.00005 -0.00003 ) - 8 C Atomic Electric Field =( 0.00000 -0.00003 -0.00003 ) - (ion) =( -0.00001 0.00001 0.00000 ) - (electronic) =( 0.00001 -0.00004 -0.00003 ) + 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00001 ) + (ion) =( -0.00000 -0.00000 -0.00002 ) + (electronic) =( 0.00000 0.00000 0.00003 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00001 ) + (ion) =( 0.00000 0.00001 0.00002 ) + (electronic) =( -0.00000 -0.00001 -0.00003 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 0.00001 ) + (electronic) =( 0.00000 0.00000 -0.00001 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00001 -0.00000 ) + (electronic) =( -0.00001 0.00001 0.00001 ) + 5 C Atomic Electric Field =( -0.00000 -0.00003 -0.00001 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00003 -0.00001 ) + 6 C Atomic Electric Field =( 0.00002 0.00002 0.00001 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00003 0.00002 0.00002 ) + 7 C Atomic Electric Field =( -0.00002 0.00003 0.00001 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00002 0.00003 0.00001 ) + 8 C Atomic Electric Field =( 0.00001 -0.00002 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00001 -0.00003 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -18039,39 +18143,44 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.482472E+00 - main loop : 0.186704E+01 - epilogue : 0.666578E+00 - total : 0.301608E+01 - cputime/step: 0.239363E-01 ( 78 evalulations, 34 linesearches) + prologue : 0.132351E+00 + main loop : 0.405247E+01 + epilogue : 0.169844E+00 + total : 0.435466E+01 + cputime/step: 0.719799E-02 ( 563 evalulations, 72 linesearches) Time spent doing total step percent - total time : 0.301688E+01 0.386779E-01 100.0 % - i/o time : 0.775284E+00 0.993954E-02 25.7 % - FFTs : 0.249171E-01 0.319450E-03 0.8 % - dot products : 0.101860E+00 0.130590E-02 3.4 % - geodesic : 0.185570E+00 0.237910E-02 6.2 % - ffm_dgemm : 0.207435E-01 0.265942E-03 0.7 % - fmf_dgemm : 0.143262E+00 0.183670E-02 4.7 % - m_diagonalize : 0.350758E-02 0.449690E-04 0.1 % - exchange correlation : 0.592172E-01 0.759195E-03 2.0 % - local pseudopotentials : 0.747919E-03 0.958871E-05 0.0 % - non-local pseudopotentials : 0.177252E+00 0.227247E-02 5.9 % - hartree potentials : 0.217001E-02 0.278207E-04 0.1 % - ion-ion interaction : 0.337888E+00 0.433189E-02 11.2 % - structure factors : 0.285179E-01 0.365614E-03 0.9 % - phase factors : 0.183572E-04 0.235349E-06 0.0 % - masking and packing : 0.418750E-01 0.536859E-03 1.4 % - queue fft : 0.240834E+00 0.308761E-02 8.0 % - queue fft (serial) : 0.165309E+00 0.211935E-02 5.5 % - queue fft (message passing): 0.677848E-01 0.869036E-03 2.2 % - - >>> JOB COMPLETED AT Fri May 17 10:59:39 2013 <<< + total time : 0.435674E+01 0.773844E-02 100.0 % + i/o time : 0.125957E+00 0.223724E-03 2.9 % + FFTs : 0.204445E+00 0.363134E-03 4.7 % + dot products : 0.349950E+00 0.621581E-03 8.0 % + geodesic : 0.381547E+00 0.677704E-03 8.8 % + ffm_dgemm : 0.192485E-01 0.341892E-04 0.4 % + fmf_dgemm : 0.100298E+00 0.178150E-03 2.3 % + mmm_dgemm : 0.415311E-02 0.737675E-05 0.1 % + m_diagonalize : 0.617545E-02 0.109688E-04 0.1 % + exchange correlation : 0.168689E+00 0.299625E-03 3.9 % + local pseudopotentials : 0.475614E-03 0.844785E-06 0.0 % + non-local pseudopotentials : 0.286213E+00 0.508372E-03 6.6 % + hartree potentials : 0.103031E-01 0.183004E-04 0.2 % + ion-ion interaction : 0.561122E-01 0.996664E-04 1.3 % + structure factors : 0.354797E-01 0.630189E-04 0.8 % + phase factors : 0.160010E-04 0.284210E-07 0.0 % + masking and packing : 0.687786E+00 0.122164E-02 15.8 % + queue fft : 0.254368E+01 0.451808E-02 58.4 % + queue fft (serial) : 0.487691E+00 0.866237E-03 11.2 % + queue fft (message passing): 0.202822E+01 0.360251E-02 46.6 % + non-local psp FFM : 0.196668E+00 0.349322E-03 4.5 % + non-local psp FMF : 0.504120E-01 0.895417E-04 1.2 % + non-local psp FFM A : 0.132416E-01 0.235198E-04 0.3 % + non-local psp FFM B : 0.107493E+00 0.190930E-03 2.5 % + + >>> JOB COMPLETED AT Mon Jan 16 17:52:08 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -38.35684232 -1.3D-06 0.00036 0.00015 0.00052 0.00172 31.8 +@ 6 -38.35684228 -1.2D-06 0.00030 0.00013 0.00045 0.00148 69.2 ok ok ok ok @@ -18082,64 +18191,64 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -38.35684232 -1.3D-06 0.00036 0.00015 0.00052 0.00172 31.8 +@ 6 -38.35684228 -1.2D-06 0.00030 0.00013 0.00045 0.00148 69.2 ok ok ok ok - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.08692171 4.08688885 4.08688532 - 2 Si 14.0000 0.00001595 0.00025573 4.08695149 - 3 Si 14.0000 8.17383619 4.08697813 8.17384638 - 4 Si 14.0000 4.08693001 8.17361188 8.17383997 - 5 C 6.0000 6.13051718 6.13042227 6.13018652 - 6 C 6.0000 2.04361435 2.04348039 6.13061026 - 7 C 6.0000 2.04329566 6.13045849 2.04361218 - 8 C 6.0000 6.13028218 2.04341629 2.04323832 - + 1 Si 14.0000 4.08704176 4.08704708 4.08699144 + 2 Si 14.0000 0.00000688 0.00002377 4.08711499 + 3 Si 14.0000 8.17409358 4.08704493 0.00002191 + 4 Si 14.0000 4.08705954 8.17406935 8.17408615 + 5 C 6.0000 6.13056055 6.13049641 6.13055118 + 6 C 6.0000 2.04359287 2.04358249 6.13061674 + 7 C 6.0000 2.04346656 6.13063760 2.04354828 + 8 C 6.0000 6.13059538 2.04345361 2.04352599 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.174 -0.000 0.000 > - a2=< -0.000 8.174 0.000 > - a3=< 0.000 0.000 8.174 > + + a1=< 8.174 0.000 -0.000 > + a2=< 0.000 8.174 0.000 > + a3=< -0.000 0.000 8.174 > a= 8.174 b= 8.174 c= 8.174 alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 546.1 - + omega= 546.2 + reciprocal lattice vectors in a.u. - - b1=< 0.769 0.000 -0.000 > - b2=< 0.000 0.769 -0.000 > - b3=< -0.000 -0.000 0.769 > - + + b1=< 0.769 -0.000 0.000 > + b2=< -0.000 0.769 -0.000 > + b3=< 0.000 -0.000 0.769 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ - 5 C | 1 Si | 3.53941 | 3.53941 - 5 C | 3 Si | 3.53940 | 3.53940 - 5 C | 4 Si | 3.53941 | 3.53941 - 6 C | 1 Si | 3.53941 | 3.53941 - 6 C | 2 Si | 3.53944 | 3.53944 - 7 C | 1 Si | 3.53943 | 3.53943 - 8 C | 1 Si | 3.53943 | 3.53943 + 5 C | 1 Si | 3.53946 | 3.53946 + 5 C | 4 Si | 3.53951 | 3.53951 + 6 C | 1 Si | 3.53947 | 3.53947 + 6 C | 2 Si | 3.53953 | 3.53953 + 7 C | 1 Si | 3.53951 | 3.53951 + 8 C | 1 Si | 3.53951 | 3.53951 + 8 C | 3 Si | 3.53950 | 3.53950 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== @@ -18157,84 +18266,100 @@ Time spent doing total step percent 6 C | 1 Si | 7 C | 109.47 6 C | 1 Si | 8 C | 109.47 7 C | 1 Si | 8 C | 109.47 - 1 Si | 5 C | 3 Si | 109.47 1 Si | 5 C | 4 Si | 109.47 - 3 Si | 5 C | 4 Si | 109.46 - 1 Si | 6 C | 2 Si | 109.46 + 1 Si | 6 C | 2 Si | 109.47 + 1 Si | 8 C | 3 Si | 109.47 ------------------------------------------------------------------------------ - number of included internuclear angles: 10 + number of included internuclear angles: 9 ============================================================================== - Task times cpu: 21.2s wall: 26.0s + Task times cpu: 58.3s wall: 62.3s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 8 8 376 20 0 0 0 0 -number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 4.14e+05 1.64e+05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 65536 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'sw1t', handle 376, address 0x136a6408: + type of elements: double precision + number of elements: 32 + address of client space: 0x136a6480 + index for client space: 9678969 + total number of bytes: 384 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 298 17 - current total bytes 0 0 - maximum total bytes 7627112 800096 - maximum total K-bytes 7628 801 - maximum total M-bytes 8 1 - - - NWChem Input Module - ------------------- - - - - - + current number of blocks 1 0 + maximum number of blocks 306 18 + current total bytes 384 0 + maximum total bytes 4022720 800104 + maximum total K-bytes 4023 801 + maximum total M-bytes 5 1 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 26.3s wall: 31.8s + Total times cpu: 63.4s wall: 69.2s