From 2bb229fe816f0a586ab322360b3bf168d4d41eaa Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Sat, 1 Dec 2007 23:34:58 +0000 Subject: [PATCH] ...EJB --- QA/tests/pspw_md/pspw_md.out | 1798 ++++++++------- QA/tests/pspw_md/pspw_md.out.pre51 | 3365 ++++++++++++++++++++++++++++ 2 files changed, 4344 insertions(+), 819 deletions(-) create mode 100644 QA/tests/pspw_md/pspw_md.out.pre51 diff --git a/QA/tests/pspw_md/pspw_md.out b/QA/tests/pspw_md/pspw_md.out index 386d1ed264..7de5d6af67 100644 --- a/QA/tests/pspw_md/pspw_md.out +++ b/QA/tests/pspw_md/pspw_md.out @@ -3,7 +3,7 @@ - Northwest Computational Chemistry Package (NWChem) 4.7 + Northwest Computational Chemistry Package (NWChem) 5.1 ------------------------------------------------------ @@ -15,8 +15,8 @@ - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 + 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007 Pacific Northwest National Laboratory, Battelle Memorial Institute. @@ -60,7 +60,7 @@ -------------- This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 + Government support under Contract Number DE-AC05-76RL01830 awarded by the United States Department of Energy. The Government retains a paid-up non-exclusive, irrevocable worldwide license to reproduce, prepare derivative works, @@ -73,12 +73,12 @@ --------------- hostname = seattle-1 - program = ../../../../bin/LINUX/nwchem - date = Tue Feb 15 12:22:15 2005 + program = nwchem + date = Sat Dec 1 15:28:51 2007 - compiled = Tue Feb 15 11:28:39 PST 2005 - source = /home2/bylaska/nwchem-releases/nwchem-4.7 - nwchem branch = 4.7 + compiled = Sat_Dec_01_14:52:04_2007 + source = /home/bylaska/nwchem-releases/nwchem + nwchem branch = Development input = ../pspw_md.nw prefix = SiC2-MD. data base = ./SiC2-MD.db @@ -91,9 +91,9 @@ Memory information ------------------ - heap = 3538945 doubles = 27.0 Mbytes + heap = 1966081 doubles = 15.0 Mbytes stack = 1572865 doubles = 12.0 Mbytes - global = 5111819 doubles = 39.0 Mbytes (within heap+stack) + global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack) total = 5111810 doubles = 39.0 Mbytes verify = yes hardfail = no @@ -162,6 +162,15 @@ 5 Bend 1 3 2 58.20109 6 Bend 2 1 3 63.59783 + + XYZ format geometry + ------------------- + 3 + geometry + Si 0.00000000 0.48847131 0.00000000 + C 0.65617979 -0.56988319 0.00000000 + C -0.65617979 -0.56988319 0.00000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -215,13 +224,14 @@ R_max : 4.467913e+01 Ngrid : 2785 ------------------------------------------------------------ n l population Eigenvalue Outer Peak +n l population Eigenvalue Outer Peak 1 s 2.00 -9.952135e+00 1.743589e-01 2 s 2.00 -5.012954e-01 1.213506e+00 2 p 2.00 -1.990710e-01 1.189537e+00 ------------------------------------------------------------ electronic charge = -6.000000e+00 electronic core charge = -2.000000e+00 -total atom charge = -9.359289e-13 +total atom charge = -9.396928e-13 Total E = -3.744197e+01 @@ -289,7 +299,7 @@ Outputing core density gradient: ./C.cddns.plt Outputing semicore density: ./C.sdns.plt Outputing semicore density gradient: ./C.sddns.plt Outputing all-electron potential(non-screened): ./C.pot.plt - >>> JOB COMPLETED AT Tue Feb 15 12:22:16 2005 <<< + >>> JOB COMPLETED AT Sat Dec 1 15:28:52 2007 <<< >>>> PSPW Serial Module - 1d pseudopotential solver <<<< All electron atom solver @@ -315,6 +325,7 @@ R_max : 4.470524e+01 Ngrid : 2955 ------------------------------------------------------------ n l population Eigenvalue Outer Peak +n l population Eigenvalue Outer Peak 1 s 2.00 -6.535740e+01 7.252218e-02 2 s 2.00 -5.098976e+00 4.545499e-01 2 p 6.00 -3.513807e+00 3.855685e-01 @@ -323,7 +334,7 @@ n l population Eigenvalue Outer Peak ------------------------------------------------------------ electronic charge = -1.400000e+01 electronic core charge = -1.000000e+01 -total atom charge = 1.399818e-13 +total atom charge = 1.243450e-13 Total E = -2.888262e+02 @@ -366,7 +377,7 @@ n l population Ecut Rcut Outer Peak ---------------------------------------------------------------------------- Pseudopotential ion charge = 4.000000 Pseudopotential electronic charge= -4.000000 -Pseudopotential atom charge = -0.000000 +Pseudopotential atom charge = 0.000000 Total E = -3.749888e+00 @@ -391,7 +402,7 @@ Outputing core density gradient: ./Si.cddns.plt Outputing semicore density: ./Si.sdns.plt Outputing semicore density gradient: ./Si.sddns.plt Outputing all-electron potential(non-screened): ./Si.pot.plt - >>> JOB COMPLETED AT Tue Feb 15 12:22:17 2005 <<< + >>> JOB COMPLETED AT Sat Dec 1 15:28:53 2007 <<< == C.psp expansion coefficients == @@ -422,7 +433,7 @@ Si : 0.21389E+00 -0.31100E-03 * developed by the group of * * Prof. John H. Weare * ******************************************** - >>> JOB STARTED AT Tue Feb 15 12:22:18 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:28:54 2007 <<< Pseudpotential Data ------------------- @@ -442,9 +453,9 @@ Si : 0.21389E+00 -0.31100E-03 0.000 20.000 0.000 0.000 0.000 20.000 - >>> JOB COMPLETED AT Tue Feb 15 12:22:18 2005 <<< + >>> JOB COMPLETED AT Sat Dec 1 15:28:54 2007 <<< - Task times cpu: 1.0s wall: 1.0s + Task times cpu: 1.3s wall: 1.3s NWChem Input Module @@ -467,7 +478,7 @@ Si : 0.21389E+00 -0.31100E-03 * developed by the group of * * Prof. John H. Weare * ******************************************** - >>> JOB STARTED AT Tue Feb 15 12:22:19 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:28:56 2007 <<< Pseudpotential Data ------------------- @@ -487,7 +498,7 @@ Si : 0.21389E+00 -0.31100E-03 0.000 20.000 0.000 0.000 0.000 20.000 - >>> JOB COMPLETED AT Tue Feb 15 12:22:19 2005 <<< + >>> JOB COMPLETED AT Sat Dec 1 15:28:56 2007 <<< Formatting rtdb psp inputblock: kbppb 2 of 2 @@ -503,7 +514,7 @@ Si : 0.21389E+00 -0.31100E-03 * developed by the group of * * Prof. John H. Weare * ******************************************** - >>> JOB STARTED AT Tue Feb 15 12:22:20 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:28:56 2007 <<< Pseudpotential Data ------------------- @@ -523,9 +534,9 @@ Si : 0.21389E+00 -0.31100E-03 0.000 20.000 0.000 0.000 0.000 20.000 - >>> JOB COMPLETED AT Tue Feb 15 12:22:20 2005 <<< + >>> JOB COMPLETED AT Sat Dec 1 15:28:56 2007 <<< - Task times cpu: 1.8s wall: 1.8s + Task times cpu: 2.2s wall: 2.2s NWChem Input Module @@ -540,7 +551,7 @@ Si : 0.21389E+00 -0.31100E-03 writing - ( 1 23 23 : 1) writing - ( 0 2 0 : -1) JOB HAS BEEN COMPLETED. CODE= 0 - >>> JOB COMPLETED AT Tue Feb 15 12:22:20 2005 <<< + >>> JOB COMPLETED AT Sat Dec 1 15:28:56 2007 <<< Task times cpu: 0.0s wall: 0.0s @@ -565,13 +576,15 @@ Si : 0.21389E+00 -0.31100E-03 * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Feb 15 12:22:20 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:28:57 2007 <<< ================ PSPW input data =================== input psi filename:./sic2.00.elc number of processors used: 1 + processor grid : 1 x 1 parallel mapping : slab + parallel mapping : balanced options: ionic motion = no @@ -580,12 +593,12 @@ Si : 0.21389E+00 -0.31100E-03 exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Si core charge: 4.0 lmax=2 + 1: Si core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - 2: C core charge: 4.0 lmax=2 + 2: C core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 0 number of non-local projections: 8 @@ -597,14 +610,14 @@ Si : 0.21389E+00 -0.31100E-03 Si: 1 C : 2 initial position of ions: - 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - G.C. ( 0.00000 -0.41026 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) - number of electrons: spin up= 6 down= 6 (fourier space) - number of orbitals : spin up= 6 down= 6 (fourier space) + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > @@ -620,13 +633,14 @@ Si : 0.21389E+00 -0.31100E-03 madelung= 1.76011888 technical parameters: + translation contrained time step= 51.80 ficticious mass= 400000.0 tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) ================ iteration ========================= - >>> ITERATION STARTED AT Tue Feb 15 12:22:21 2005 <<< + >>> ITERATION STARTED AT Sat Dec 1 15:28:57 2007 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3625376276E+01 -0.69988E-02 0.93852E-01 0.00000E+00 @@ -640,17 +654,17 @@ Si : 0.21389E+00 -0.31100E-03 90 -0.1351717722E+02 -0.13652E-03 0.92810E-03 0.00000E+00 100 -0.1356964194E+02 -0.10128E-03 0.66819E-03 0.00000E+00 *** arived at the Maximum iiteration. terminated. - >>> ITERATION ENDED AT Tue Feb 15 12:22:26 2005 <<< + >>> ITERATION ENDED AT Sat Dec 1 15:29:03 2007 <<< ============= summary of results ================= final position of ions: - 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - G.C. ( 0.00000 -0.41026 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) @@ -681,8 +695,8 @@ Si : 0.21389E+00 -0.31100E-03 === Spin Contamination === - = 0.00000000000000D+000 - = 0.00000000000000D+000 + = 0.000000000000000E+000 + = 0.000000000000000E+000 @@ -708,19 +722,17 @@ mu = ( 0.5308, -0.2774, -0.2609 ) au Generated formatted atomic orbitals, filename: ./Si.aorb - Generated formatted atomic orbitals, filename: ./C.aorb - ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Feb 15 12:22 ** + ** Sat Dec 1 15:29 ** ** ** ************************************************************* @@ -750,22 +762,22 @@ C -0.656179 -0.569883 0.000000 NO ATOM L POPULATION s - 1 Si 0 0.05356 -0.23143 + 1 Si 0 0.05356 -0.23143 px py pz - 1 Si 1 0.42054 -0.20980 0.60307 0.11327 + 1 Si 1 0.42054 -0.20980 0.60307 0.11327 s - 2 C 0 0.01322 -0.11499 + 2 C 0 0.01322 -0.11499 px py pz - 2 C 1 0.25049 0.03635 -0.43272 -0.24885 + 2 C 1 0.25049 0.03635 -0.43272 -0.24885 s - 3 C 0 0.02792 0.16710 + 3 C 0 0.02792 0.16710 px py pz - 3 C 1 0.23427 0.35730 0.27212 0.18042 + 3 C 1 0.23427 0.35730 0.27212 0.18042 === DISTRIBUTION === - 1(Si) 0.4741 2(C ) 0.2637 3(C ) 0.2622 + 1(Si ) 0.4741 2(C ) 0.2637 3(C ) 0.2622 == ANGULAR MOMENTUM POPULATIONS === @@ -781,22 +793,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.04209 -0.20516 + 1 Si 0 0.04209 -0.20516 px py pz - 1 Si 1 0.03218 -0.01627 -0.17864 0.00115 + 1 Si 1 0.03218 -0.01627 -0.17864 0.00115 s - 2 C 0 0.16712 -0.40880 + 2 C 0 0.16712 -0.40880 px py pz - 2 C 1 0.34035 0.40452 -0.41582 -0.06170 + 2 C 1 0.34035 0.40452 -0.41582 -0.06170 s - 3 C 0 0.14213 -0.37700 + 3 C 0 0.14213 -0.37700 px py pz - 3 C 1 0.27613 -0.36974 -0.37324 0.01064 + 3 C 1 0.27613 -0.36974 -0.37324 0.01064 === DISTRIBUTION === - 1(Si) 0.0743 2(C ) 0.5075 3(C ) 0.4183 + 1(Si ) 0.0743 2(C ) 0.5075 3(C ) 0.4183 == ANGULAR MOMENTUM POPULATIONS === @@ -812,22 +824,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.06768 0.26016 + 1 Si 0 0.06768 0.26016 px py pz - 1 Si 1 0.23198 0.00891 -0.17081 -0.45025 + 1 Si 1 0.23198 0.00891 -0.17081 -0.45025 s - 2 C 0 0.00001 0.00358 + 2 C 0 0.00001 0.00358 px py pz - 2 C 1 0.33130 -0.12385 -0.28538 -0.48427 + 2 C 1 0.33130 -0.12385 -0.28538 -0.48427 s - 3 C 0 0.00000 0.00057 + 3 C 0 0.00000 0.00057 px py pz - 3 C 1 0.36903 0.12005 -0.31290 -0.50667 + 3 C 1 0.36903 0.12005 -0.31290 -0.50667 === DISTRIBUTION === - 1(Si) 0.2997 2(C ) 0.3313 3(C ) 0.3690 + 1(Si ) 0.2997 2(C ) 0.3313 3(C ) 0.3690 == ANGULAR MOMENTUM POPULATIONS === @@ -843,22 +855,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.14372 0.37910 + 1 Si 0 0.14372 0.37910 px py pz - 1 Si 1 0.16933 0.00654 -0.25746 0.32094 + 1 Si 1 0.16933 0.00654 -0.25746 0.32094 s - 2 C 0 0.00004 -0.00643 + 2 C 0 0.00004 -0.00643 px py pz - 2 C 1 0.32935 -0.15979 -0.42684 0.34874 + 2 C 1 0.32935 -0.15979 -0.42684 0.34874 s - 3 C 0 0.00015 -0.01207 + 3 C 0 0.00015 -0.01207 px py pz - 3 C 1 0.35742 0.15145 -0.45810 0.35302 + 3 C 1 0.35742 0.15145 -0.45810 0.35302 === DISTRIBUTION === - 1(Si) 0.3130 2(C ) 0.3294 3(C ) 0.3576 + 1(Si ) 0.3130 2(C ) 0.3294 3(C ) 0.3576 == ANGULAR MOMENTUM POPULATIONS === @@ -874,22 +886,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00034 -0.01841 + 1 Si 0 0.00034 -0.01841 px py pz - 1 Si 1 0.38673 0.62186 0.00392 0.00155 + 1 Si 1 0.38673 0.62186 0.00392 0.00155 s - 2 C 0 0.14679 -0.38313 + 2 C 0 0.14679 -0.38313 px py pz - 2 C 1 0.15766 0.35584 0.17613 0.00371 + 2 C 1 0.15766 0.35584 0.17613 0.00371 s - 3 C 0 0.13800 0.37148 + 3 C 0 0.13800 0.37148 px py pz - 3 C 1 0.17049 0.38149 -0.15796 0.00237 + 3 C 1 0.17049 0.38149 -0.15796 0.00237 === DISTRIBUTION === - 1(Si) 0.3871 2(C ) 0.3044 3(C ) 0.3085 + 1(Si ) 0.3871 2(C ) 0.3044 3(C ) 0.3085 == ANGULAR MOMENTUM POPULATIONS === @@ -905,22 +917,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.18083 -0.42524 + 1 Si 0 0.18083 -0.42524 px py pz - 1 Si 1 0.12635 -0.00590 -0.35541 -0.00094 + 1 Si 1 0.12635 -0.00590 -0.35541 -0.00094 s - 2 C 0 0.22671 -0.47614 + 2 C 0 0.22671 -0.47614 px py pz - 2 C 1 0.11685 -0.32394 0.10911 0.00207 + 2 C 1 0.11685 -0.32394 0.10911 0.00207 s - 3 C 0 0.23685 -0.48667 + 3 C 0 0.23685 -0.48667 px py pz - 3 C 1 0.11241 0.31641 0.11089 0.00097 + 3 C 1 0.11241 0.31641 0.11089 0.00097 === DISTRIBUTION === - 1(Si) 0.3072 2(C ) 0.3436 3(C ) 0.3493 + 1(Si ) 0.3072 2(C ) 0.3436 3(C ) 0.3493 == ANGULAR MOMENTUM POPULATIONS === @@ -935,12 +947,12 @@ NO ATOM L POPULATION NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.85532 0.48822 1.36710 - 1 Si DOWN 1.85532 0.48822 1.36710 - 2 C UP 2.07989 0.55389 1.52599 - 2 C DOWN 2.07989 0.55389 1.52599 - 3 C UP 2.06479 0.54504 1.51975 - 3 C DOWN 2.06479 0.54504 1.51975 + 1 Si UP 1.85532 0.48822 1.36710 + 1 Si DOWN 1.85532 0.48822 1.36710 + 2 C UP 2.07989 0.55389 1.52599 + 2 C DOWN 2.07989 0.55389 1.52599 + 3 C UP 2.06479 0.54504 1.51975 + 3 C DOWN 2.06479 0.54504 1.51975 @@ -955,31 +967,42 @@ NO ATOM SPIN TOTAL s p d f ----------------- cputime in seconds - prologue : 0.930101000005379 - main loop : 5.21834299992770 - epilogue : 2.63456999999471 - total : 8.78301399992779 - cputime/step: 5.21834299992770D-002 + prologue : 0.465977907180786 + main loop : 5.87789893150330 + epilogue : 2.61094903945923 + total : 8.95482587814331 + cputime/step: 5.877898931503296E-002 - ------------------------------- - Time spent doing: - FFTs : 2.13133600191213 - dot products : 0.668988001649268 - orthonormalization : 0.302528000320308 - exchange correlation : 0.508045999566093 - local pseudopotentials : 0.130023000296205 - non-local pseudopotentials : 1.12625500001013 - hartree potentials : 1.35010001249611D-002 - structure factors : 8.36839990224689D-002 - masking and packing : 0.406251996406354 - total energy evaluation : 0.152842999785207 - density : 1.45193199999630 - allocate and deallocate : 2.12160003138706D-002 - Hpsi and update : 2.61015100043733 - - >>> JOB COMPLETED AT Tue Feb 15 12:22:29 2005 <<< - Task times cpu: 8.7s wall: 8.8s + +Time spent doing total step + FFTs : 0.381765E+00 0.381765E-02 + dot products : 0.893814E+00 0.893814E-02 + geodesic : 0.147175E+00 0.147175E-02 + ffm_dgemm : 0.292414E+00 0.292414E-02 + fmf_dgemm : 0.539196E-01 0.539196E-03 + m_diagonalize : 0.208139E-03 0.208139E-05 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.460989E+00 0.460989E-02 + local pseudopotentials : 0.744097E-01 0.744097E-03 + non-local pseudopotentials : 0.106470E+01 0.106470E-01 + hartree potentials : 0.173516E-01 0.173516E-03 + ion-ion interaction : 0.838900E-02 0.838900E-04 + structure factors : 0.848656E-01 0.848656E-03 + phase factors : 0.277686E-02 0.277686E-04 + masking and packing : 0.360647E+00 0.360647E-02 + queue fft : 0.252694E+01 0.252694E-01 + queue fft (serial) : 0.164783E+01 0.164783E-01 + queue fft (message passing): 0.667660E+00 0.667660E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + >>> JOB COMPLETED AT Sat Dec 1 15:29:05 2007 <<< + + Task times cpu: 8.4s wall: 9.0s NWChem Input Module @@ -1001,13 +1024,15 @@ NO ATOM SPIN TOTAL s p d f * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Feb 15 12:22:29 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:29:06 2007 <<< ================ input data ======================== input psi filename:./sic2.00.elc - number of processors used: 1 - parallel mapping : slab + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping : slab + parallel mapping : balanced options: boundary conditions = periodic (version3) @@ -1015,7 +1040,7 @@ NO ATOM SPIN TOTAL s p d f exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Si core charge: 4.0 lmax= 2 + 1: Si core charge: 4.0 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1023,7 +1048,7 @@ NO ATOM SPIN TOTAL s p d f number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - 2: C core charge: 4.0 lmax= 2 + 2: C core charge: 4.0 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1035,10 +1060,10 @@ NO ATOM SPIN TOTAL s p d f total charge: 0.000 atomic composition: - Si: 1 C : 2 + Si : 1 C : 2 - number of active electrons: spin up= 6 down= 6 (fourier space) - number of active orbitals : spin up= 6 down= 6 (fourier space) + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) supercell: cell_name: small @@ -1060,6 +1085,7 @@ NO ATOM SPIN TOTAL s p d f technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-11 (energy) 0.100E-08 (density) + maximum iterations = 2500 ( 25 inner 100 outer ) @@ -1069,17 +1095,17 @@ NO ATOM SPIN TOTAL s p d f ====== Grassmann conjugate gradient iteration ====== - >>> ITERATION STARTED AT Tue Feb 15 12:22:30 2005 <<< + >>> ITERATION STARTED AT Sat Dec 1 15:29:06 2007 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 25 -0.1374159877E+02 -0.46056E-04 0.26389E-05 - 50 -0.1374175929E+02 -0.47411E-06 0.43479E-07 - 75 -0.1374176139E+02 -0.86914E-08 0.68899E-09 - 100 -0.1374176143E+02 -0.16553E-09 0.13029E-10 - 125 -0.1374176143E+02 -0.41211E-11 0.33066E-12 - 150 -0.1374176143E+02 -0.93436E-12 0.40354E-13 + 25 -0.1374159877E+02 -0.46056E-04 0.26388E-05 + 50 -0.1374175929E+02 -0.47411E-06 0.43474E-07 + 75 -0.1374176139E+02 -0.86920E-08 0.68908E-09 + 100 -0.1374176143E+02 -0.16550E-09 0.13038E-10 + 125 -0.1374176143E+02 -0.40963E-11 0.30571E-12 + 150 -0.1374176143E+02 -0.93792E-12 0.48458E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Feb 15 12:23:04 2005 <<< + >>> ITERATION ENDED AT Sat Dec 1 15:29:41 2007 <<< == Summary Of Results == @@ -1087,17 +1113,17 @@ NO ATOM SPIN TOTAL s p d f number of electrons: spin up= 6.00000 down= 6.00000 (real space) total energy : -0.1374176143E+02 ( -0.45806E+01/ion) - total orbital energy: -0.5436114757E+01 ( -0.90602E+00/electron) - hartree energy : 0.1962419409E+02 ( 0.32707E+01/electron) - exc-corr energy : -0.4584145067E+01 ( -0.76402E+00/electron) + total orbital energy: -0.5436114779E+01 ( -0.90602E+00/electron) + hartree energy : 0.1962419406E+02 ( 0.32707E+01/electron) + exc-corr energy : -0.4584145059E+01 ( -0.76402E+00/electron) ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) - K.S. kinetic energy : 0.8992200524E+01 ( 0.14987E+01/electron) - K.S. V_l energy : -0.4733131492E+02 ( -0.78886E+01/electron) - K.S. V_nl energy : -0.3512198273E+00 ( -0.58537E-01/electron) - K.S. V_Hart energy : 0.3924838817E+02 ( 0.65414E+01/electron) - K.S. V_xc energy : -0.5994168711E+01 ( -0.99903E+00/electron) - Virial Coefficient : -0.1604536647E+01 + kinetic (planewave) : 0.8992200517E+01 ( 0.14987E+01/electron) + V_local (planewave) : -0.4733131490E+02 ( -0.78886E+01/electron) + V_nl (planewave) : -0.3512198192E+00 ( -0.58537E-01/electron) + V_Coul (planewave) : 0.3924838812E+02 ( 0.65414E+01/electron) + V_xc. (planewave) : -0.5994168700E+01 ( -0.99903E+00/electron) + Virial Coefficient : -0.1604536650E+01 orbital energies: -0.1534737E+00 ( -4.176eV) @@ -1112,8 +1138,8 @@ NO ATOM SPIN TOTAL s p d f === Spin Contamination === - = 0.00000000000000D+000 - = 0.00000000000000D+000 + = 0.000000000000000E+000 + = 0.000000000000000E+000 @@ -1145,7 +1171,7 @@ mu = ( 0.2231, -0.5499, 0.0000 ) au ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Feb 15 12:23 ** + ** Sat Dec 1 15:29 ** ** ** ************************************************************* @@ -1175,22 +1201,22 @@ C -0.656179 -0.569883 0.000000 NO ATOM L POPULATION s - 1 Si 0 0.21965 0.46867 + 1 Si 0 0.21965 0.46867 px py pz - 1 Si 1 0.50156 0.08471 -0.70312 0.00000 + 1 Si 1 0.50156 0.08471 -0.70312 0.00000 s - 2 C 0 0.00098 0.03130 + 2 C 0 0.00098 0.03130 px py pz - 2 C 1 0.13375 0.20169 0.30508 0.00000 + 2 C 1 0.13375 0.20169 0.30508 0.00000 s - 3 C 0 0.00608 -0.07795 + 3 C 0 0.00608 -0.07795 px py pz - 3 C 1 0.13799 -0.37024 -0.03013 0.00000 + 3 C 1 0.13799 -0.37024 -0.03013 0.00000 === DISTRIBUTION === - 1(Si) 0.7212 2(C ) 0.1347 3(C ) 0.1441 + 1(Si ) 0.7212 2(C ) 0.1347 3(C ) 0.1441 == ANGULAR MOMENTUM POPULATIONS === @@ -1206,22 +1232,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.05958 -0.24410 + 1 Si 0 0.05958 -0.24410 px py pz - 1 Si 1 0.02123 -0.00926 -0.14541 0.00000 + 1 Si 1 0.02123 -0.00926 -0.14541 0.00000 s - 2 C 0 0.15240 -0.39039 + 2 C 0 0.15240 -0.39039 px py pz - 2 C 1 0.29800 0.42673 -0.34045 0.00000 + 2 C 1 0.29800 0.42673 -0.34045 0.00000 s - 3 C 0 0.16324 -0.40402 + 3 C 0 0.16324 -0.40402 px py pz - 3 C 1 0.30555 -0.43803 -0.33716 0.00000 + 3 C 1 0.30555 -0.43803 -0.33716 0.00000 === DISTRIBUTION === - 1(Si) 0.0808 2(C ) 0.4504 3(C ) 0.4688 + 1(Si ) 0.0808 2(C ) 0.4504 3(C ) 0.4688 == ANGULAR MOMENTUM POPULATIONS === @@ -1237,22 +1263,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19503 -0.44162 + 1 Si 0 0.19503 -0.44162 px py pz - 1 Si 1 0.07560 0.01111 0.27474 0.00000 + 1 Si 1 0.07560 0.01111 0.27474 0.00000 s - 2 C 0 0.00002 0.00499 + 2 C 0 0.00002 0.00499 px py pz - 2 C 1 0.36474 0.19235 0.57248 0.00000 + 2 C 1 0.36474 0.19235 0.57248 0.00000 s - 3 C 0 0.00035 0.01875 + 3 C 0 0.00035 0.01875 px py pz - 3 C 1 0.36426 -0.17654 0.57714 0.00000 + 3 C 1 0.36426 -0.17654 0.57714 0.00000 === DISTRIBUTION === - 1(Si) 0.2706 2(C ) 0.3648 3(C ) 0.3646 + 1(Si ) 0.2706 2(C ) 0.3648 3(C ) 0.3646 == ANGULAR MOMENTUM POPULATIONS === @@ -1268,22 +1294,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 0.00000 px py pz - 1 Si 1 0.28308 0.00000 0.00000 0.53205 + 1 Si 1 0.28308 0.00000 0.00000 0.53205 s - 2 C 0 0.00000 0.00000 + 2 C 0 0.00000 0.00000 px py pz - 2 C 1 0.35581 0.00000 0.00000 0.59650 + 2 C 1 0.35581 0.00000 0.00000 0.59650 s - 3 C 0 0.00000 0.00000 + 3 C 0 0.00000 0.00000 px py pz - 3 C 1 0.36111 0.00000 0.00000 0.60092 + 3 C 1 0.36111 0.00000 0.00000 0.60092 === DISTRIBUTION === - 1(Si) 0.2831 2(C ) 0.3558 3(C ) 0.3611 + 1(Si ) 0.2831 2(C ) 0.3558 3(C ) 0.3611 == ANGULAR MOMENTUM POPULATIONS === @@ -1299,22 +1325,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00002 0.00389 + 1 Si 0 0.00002 0.00389 px py pz - 1 Si 1 0.37714 -0.61407 0.00751 0.00000 + 1 Si 1 0.37714 -0.61407 0.00751 0.00000 s - 2 C 0 0.15400 0.39243 + 2 C 0 0.15400 0.39243 px py pz - 2 C 1 0.15910 -0.37431 -0.13783 0.00000 + 2 C 1 0.15910 -0.37431 -0.13783 0.00000 s - 3 C 0 0.13806 -0.37157 + 3 C 0 0.13806 -0.37157 px py pz - 3 C 1 0.17168 -0.38257 0.15913 0.00000 + 3 C 1 0.17168 -0.38257 0.15913 0.00000 === DISTRIBUTION === - 1(Si) 0.3772 2(C ) 0.3131 3(C ) 0.3097 + 1(Si ) 0.3772 2(C ) 0.3131 3(C ) 0.3097 == ANGULAR MOMENTUM POPULATIONS === @@ -1330,22 +1356,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.17377 -0.41686 + 1 Si 0 0.17377 -0.41686 px py pz - 1 Si 1 0.13202 -0.00427 -0.36331 0.00000 + 1 Si 1 0.13202 -0.00427 -0.36331 0.00000 s - 2 C 0 0.23039 -0.47999 + 2 C 0 0.23039 -0.47999 px py pz - 2 C 1 0.11449 -0.32434 0.09640 0.00000 + 2 C 1 0.11449 -0.32434 0.09640 0.00000 s - 3 C 0 0.23629 -0.48610 + 3 C 0 0.23629 -0.48610 px py pz - 3 C 1 0.11304 0.32088 0.10037 0.00000 + 3 C 1 0.11304 0.32088 0.10037 0.00000 === DISTRIBUTION === - 1(Si) 0.3058 2(C ) 0.3449 3(C ) 0.3493 + 1(Si ) 0.3058 2(C ) 0.3449 3(C ) 0.3493 == ANGULAR MOMENTUM POPULATIONS === @@ -1360,12 +1386,12 @@ NO ATOM L POPULATION NO ATOM SPIN TOTAL s p d f - 1 Si UP 2.03868 0.64805 1.39063 - 1 Si DOWN 2.03868 0.64805 1.39063 - 2 C UP 1.96368 0.53779 1.42589 - 2 C DOWN 1.96368 0.53779 1.42589 - 3 C UP 1.99764 0.54402 1.45362 - 3 C DOWN 1.99764 0.54402 1.45362 + 1 Si UP 2.03868 0.64805 1.39063 + 1 Si DOWN 2.03868 0.64805 1.39063 + 2 C UP 1.96368 0.53779 1.42589 + 2 C DOWN 1.96368 0.53779 1.42589 + 3 C UP 1.99764 0.54402 1.45362 + 3 C DOWN 1.99764 0.54402 1.45362 @@ -1382,27 +1408,42 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.915095E+00 - main loop : 0.343347E+02 - epilogue : 0.720890E-01 - total : 0.353219E+02 - cputime/step: 0.561943E-01 ( 611 evalulations, 135 linesearches) + prologue : 0.481011E+00 + main loop : 0.347259E+02 + epilogue : 0.171907E+00 + total : 0.353788E+02 + cputime/step: 0.573982E-01 ( 605 evalulations, 135 linesearches) Time spent doing total step - FFTs : 0.130767E+02 0.214021E-01 - dot products : 0.344763E+01 0.564260E-02 - geodesic : 0.425958E+01 0.697149E-02 - exchange correlation : 0.309991E+01 0.507350E-02 - local pseudopotentials : 0.123900E-02 0.202782E-05 - non-local pseudopotentials : 0.638645E+01 0.104525E-01 - hartree potentials : 0.155808E+00 0.255005E-03 - structure factors : 0.189931E+00 0.310853E-03 - masking and packing : 0.252080E+01 0.412569E-02 + FFTs : 0.208676E+01 0.344918E-02 + dot products : 0.416686E+01 0.688738E-02 + geodesic : 0.286505E+01 0.473562E-02 + ffm_dgemm : 0.365657E+00 0.604391E-03 + fmf_dgemm : 0.177934E+01 0.294106E-02 + m_diagonalize : 0.284507E-01 0.470260E-04 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.277701E+01 0.459011E-02 + local pseudopotentials : 0.585079E-03 0.967073E-06 + non-local pseudopotentials : 0.582206E+01 0.962325E-02 + hartree potentials : 0.234784E+00 0.388072E-03 + ion-ion interaction : 0.489950E-02 0.809835E-05 + structure factors : 0.217729E+00 0.359882E-03 + phase factors : 0.426769E-04 0.705404E-07 + masking and packing : 0.202475E+01 0.334670E-02 + queue fft : 0.149225E+02 0.246653E-01 + queue fft (serial) : 0.972061E+01 0.160671E-01 + queue fft (message passing): 0.397294E+01 0.656685E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Tue Feb 15 12:23:04 2005 <<< + >>> JOB COMPLETED AT Sat Dec 1 15:29:41 2007 <<< - Task times cpu: 35.2s wall: 35.3s + Task times cpu: 34.0s wall: 35.4s NWChem Input Module @@ -1425,13 +1466,15 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Feb 15 12:23:04 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:29:41 2007 <<< ================ PSPW input data =================== input psi filename:./sic2.00.elc number of processors used: 1 + processor grid : 1 x 1 parallel mapping : slab + parallel mapping : balanced options: ionic motion = no @@ -1440,12 +1483,12 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Si core charge: 4.0 lmax=2 + 1: Si core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - 2: C core charge: 4.0 lmax=2 + 2: C core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 0 number of non-local projections: 8 @@ -1457,14 +1500,14 @@ Time spent doing total step Si: 1 C : 2 initial position of ions: - 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - G.C. ( 0.00000 -0.41026 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) - number of electrons: spin up= 6 down= 6 (fourier space) - number of orbitals : spin up= 6 down= 6 (fourier space) + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > @@ -1480,45 +1523,46 @@ Time spent doing total step madelung= 1.76011888 technical parameters: + translation contrained time step= 51.80 ficticious mass= 400000.0 tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) ================ iteration ========================= - >>> ITERATION STARTED AT Tue Feb 15 12:23:05 2005 <<< + >>> ITERATION STARTED AT Sat Dec 1 15:29:41 2007 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.1374176143E+02 -0.26528E-01 0.89369E-14 0.00000E+00 - 20 -0.1374176143E+02 -0.88475E-15 0.69148E-14 0.00000E+00 + 10 -0.1374176143E+02 -0.26528E-01 0.81616E-14 0.00000E+00 + 20 -0.1374176143E+02 -0.64470E-15 0.63879E-14 0.00000E+00 *** tolerance ok. iteration terminated. - >>> ITERATION ENDED AT Tue Feb 15 12:23:06 2005 <<< + >>> ITERATION ENDED AT Sat Dec 1 15:29:43 2007 <<< ============= summary of results ================= final position of ions: - 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - G.C. ( 0.00000 -0.41026 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) total energy : -0.1374176143E+02 ( -0.45806E+01/ion) - total orbital energy: -0.5436114929E+01 ( -0.90602E+00/electron) + total orbital energy: -0.5436114927E+01 ( -0.90602E+00/electron) hartree energy : 0.1962419391E+02 ( 0.32707E+01/electron) - exc-corr energy : -0.4584145040E+01 ( -0.76402E+00/electron) + exc-corr energy : -0.4584145038E+01 ( -0.76402E+00/electron) ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) - K.S. kinetic energy : 0.8992200458E+01 ( 0.14987E+01/electron) - K.S. V_l energy : -0.4733131471E+02 ( -0.78886E+01/electron) - K.S. V_nl energy : -0.3512198197E+00 ( -0.58537E-01/electron) - K.S. V_Hart energy : 0.3924838781E+02 ( 0.65414E+01/electron) - K.S. V_xc energy : -0.5994168675E+01 ( -0.99903E+00/electron) - Virial Coefficient : -0.1604536671E+01 + K.S. kinetic energy : 0.8992200471E+01 ( 0.14987E+01/electron) + K.S. V_l energy : -0.4733131472E+02 ( -0.78886E+01/electron) + K.S. V_nl energy : -0.3512198254E+00 ( -0.58537E-01/electron) + K.S. V_Hart energy : 0.3924838782E+02 ( 0.65414E+01/electron) + K.S. V_xc energy : -0.5994168672E+01 ( -0.99903E+00/electron) + Virial Coefficient : -0.1604536670E+01 orbital energies: -0.1534737E+00 ( -4.176eV) @@ -1533,8 +1577,8 @@ Time spent doing total step === Spin Contamination === - = 0.00000000000000D+000 - = 0.00000000000000D+000 + = 0.000000000000000E+000 + = 0.000000000000000E+000 @@ -1566,7 +1610,7 @@ mu = ( 0.2231, -0.5499, 0.0000 ) au ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Feb 15 12:23 ** + ** Sat Dec 1 15:29 ** ** ** ************************************************************* @@ -1596,22 +1640,22 @@ C -0.656179 -0.569883 0.000000 NO ATOM L POPULATION s - 1 Si 0 0.21965 0.46867 + 1 Si 0 0.21965 0.46867 px py pz - 1 Si 1 0.50156 0.08471 -0.70312 0.00000 + 1 Si 1 0.50156 0.08471 -0.70312 0.00000 s - 2 C 0 0.00098 0.03130 + 2 C 0 0.00098 0.03130 px py pz - 2 C 1 0.13375 0.20169 0.30507 0.00000 + 2 C 1 0.13375 0.20169 0.30508 0.00000 s - 3 C 0 0.00608 -0.07795 + 3 C 0 0.00608 -0.07795 px py pz - 3 C 1 0.13799 -0.37024 -0.03013 0.00000 + 3 C 1 0.13799 -0.37024 -0.03013 0.00000 === DISTRIBUTION === - 1(Si) 0.7212 2(C ) 0.1347 3(C ) 0.1441 + 1(Si ) 0.7212 2(C ) 0.1347 3(C ) 0.1441 == ANGULAR MOMENTUM POPULATIONS === @@ -1627,22 +1671,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.05958 0.24410 + 1 Si 0 0.05958 -0.24410 px py pz - 1 Si 1 0.02123 0.00926 0.14541 0.00000 + 1 Si 1 0.02123 -0.00926 -0.14541 0.00000 s - 2 C 0 0.15240 0.39039 + 2 C 0 0.15240 -0.39039 px py pz - 2 C 1 0.29800 -0.42673 0.34045 0.00000 + 2 C 1 0.29800 0.42673 -0.34045 0.00000 s - 3 C 0 0.16324 0.40402 + 3 C 0 0.16324 -0.40402 px py pz - 3 C 1 0.30555 0.43803 0.33716 0.00000 + 3 C 1 0.30555 -0.43803 -0.33716 0.00000 === DISTRIBUTION === - 1(Si) 0.0808 2(C ) 0.4504 3(C ) 0.4688 + 1(Si ) 0.0808 2(C ) 0.4504 3(C ) 0.4688 == ANGULAR MOMENTUM POPULATIONS === @@ -1658,22 +1702,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19503 0.44162 + 1 Si 0 0.19503 0.44162 px py pz - 1 Si 1 0.07560 -0.01111 -0.27474 0.00000 + 1 Si 1 0.07560 -0.01111 -0.27474 0.00000 s - 2 C 0 0.00002 -0.00499 + 2 C 0 0.00002 -0.00499 px py pz - 2 C 1 0.36474 -0.19235 -0.57248 0.00000 + 2 C 1 0.36474 -0.19235 -0.57248 0.00000 s - 3 C 0 0.00035 -0.01875 + 3 C 0 0.00035 -0.01875 px py pz - 3 C 1 0.36426 0.17654 -0.57714 0.00000 + 3 C 1 0.36426 0.17654 -0.57714 0.00000 === DISTRIBUTION === - 1(Si) 0.2706 2(C ) 0.3648 3(C ) 0.3646 + 1(Si ) 0.2706 2(C ) 0.3648 3(C ) 0.3646 == ANGULAR MOMENTUM POPULATIONS === @@ -1689,22 +1733,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 0.00000 px py pz - 1 Si 1 0.28308 0.00000 0.00000 0.53205 + 1 Si 1 0.28308 0.00000 0.00000 0.53205 s - 2 C 0 0.00000 0.00000 + 2 C 0 0.00000 0.00000 px py pz - 2 C 1 0.35581 0.00000 0.00000 0.59650 + 2 C 1 0.35581 0.00000 0.00000 0.59650 s - 3 C 0 0.00000 0.00000 + 3 C 0 0.00000 0.00000 px py pz - 3 C 1 0.36111 0.00000 0.00000 0.60092 + 3 C 1 0.36111 0.00000 0.00000 0.60092 === DISTRIBUTION === - 1(Si) 0.2831 2(C ) 0.3558 3(C ) 0.3611 + 1(Si ) 0.2831 2(C ) 0.3558 3(C ) 0.3611 == ANGULAR MOMENTUM POPULATIONS === @@ -1720,22 +1764,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00002 -0.00389 + 1 Si 0 0.00002 -0.00389 px py pz - 1 Si 1 0.37714 0.61407 -0.00751 0.00000 + 1 Si 1 0.37714 0.61407 -0.00751 0.00000 s - 2 C 0 0.15400 -0.39243 + 2 C 0 0.15400 -0.39243 px py pz - 2 C 1 0.15910 0.37431 0.13783 0.00000 + 2 C 1 0.15910 0.37431 0.13783 0.00000 s - 3 C 0 0.13806 0.37157 + 3 C 0 0.13806 0.37157 px py pz - 3 C 1 0.17168 0.38257 -0.15913 0.00000 + 3 C 1 0.17168 0.38257 -0.15913 0.00000 === DISTRIBUTION === - 1(Si) 0.3772 2(C ) 0.3131 3(C ) 0.3097 + 1(Si ) 0.3772 2(C ) 0.3131 3(C ) 0.3097 == ANGULAR MOMENTUM POPULATIONS === @@ -1751,22 +1795,22 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.17377 -0.41686 + 1 Si 0 0.17377 -0.41686 px py pz - 1 Si 1 0.13202 -0.00427 -0.36331 0.00000 + 1 Si 1 0.13202 -0.00427 -0.36331 0.00000 s - 2 C 0 0.23039 -0.47999 + 2 C 0 0.23039 -0.47999 px py pz - 2 C 1 0.11449 -0.32434 0.09640 0.00000 + 2 C 1 0.11449 -0.32434 0.09640 0.00000 s - 3 C 0 0.23629 -0.48610 + 3 C 0 0.23629 -0.48610 px py pz - 3 C 1 0.11304 0.32088 0.10037 0.00000 + 3 C 1 0.11304 0.32088 0.10037 0.00000 === DISTRIBUTION === - 1(Si) 0.3058 2(C ) 0.3449 3(C ) 0.3493 + 1(Si ) 0.3058 2(C ) 0.3449 3(C ) 0.3493 == ANGULAR MOMENTUM POPULATIONS === @@ -1781,12 +1825,12 @@ NO ATOM L POPULATION NO ATOM SPIN TOTAL s p d f - 1 Si UP 2.03868 0.64805 1.39063 - 1 Si DOWN 2.03868 0.64805 1.39063 - 2 C UP 1.96368 0.53779 1.42589 - 2 C DOWN 1.96368 0.53779 1.42589 - 3 C UP 1.99764 0.54402 1.45362 - 3 C DOWN 1.99764 0.54402 1.45362 + 1 Si UP 2.03868 0.64805 1.39063 + 1 Si DOWN 2.03868 0.64805 1.39063 + 2 C UP 1.96368 0.53779 1.42589 + 2 C DOWN 1.96368 0.53779 1.42589 + 3 C UP 1.99764 0.54402 1.45362 + 3 C DOWN 1.99764 0.54402 1.45362 @@ -1801,31 +1845,42 @@ NO ATOM SPIN TOTAL s p d f ----------------- cputime in seconds - prologue : 0.924956000060774 - main loop : 1.04270499991253 - epilogue : 0.133071999996901 - total : 2.10073299997021 - cputime/step: 5.21352499956265D-002 + prologue : 0.471596002578735 + main loop : 1.18219113349915 + epilogue : 0.217079877853394 + total : 1.87086701393127 + cputime/step: 5.910955667495728E-002 - ------------------------------- - Time spent doing: - FFTs : 0.425990999792703 - dot products : 0.136437998735346 - orthonormalization : 6.03220001794398D-002 - exchange correlation : 0.101595000131056 - local pseudopotentials : 2.60499997530133D-002 - non-local pseudopotentials : 0.225167999509722 - hartree potentials : 2.91700009256601D-003 - structure factors : 3.94060006365180D-002 - masking and packing : 9.41190021112561D-002 - total energy evaluation : 3.04959999630228D-002 - density : 0.290009999531321 - allocate and deallocate : 4.13400027900934D-003 - Hpsi and update : 0.521727999905124 - - >>> JOB COMPLETED AT Tue Feb 15 12:23:06 2005 <<< - Task times cpu: 2.1s wall: 2.1s + +Time spent doing total step + FFTs : 0.765395E-01 0.382698E-02 + dot products : 0.186286E+00 0.931432E-02 + geodesic : 0.333860E-01 0.166930E-02 + ffm_dgemm : 0.589285E-01 0.294642E-02 + fmf_dgemm : 0.118697E-01 0.593483E-03 + m_diagonalize : 0.170946E-03 0.854731E-05 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.927622E-01 0.463811E-02 + local pseudopotentials : 0.141299E-01 0.706494E-03 + non-local pseudopotentials : 0.218698E+00 0.109349E-01 + hartree potentials : 0.446558E-02 0.223279E-03 + ion-ion interaction : 0.172091E-02 0.860453E-04 + structure factors : 0.385239E-01 0.192620E-02 + phase factors : 0.412226E-03 0.206113E-04 + masking and packing : 0.870214E-01 0.435107E-02 + queue fft : 0.509006E+00 0.254503E-01 + queue fft (serial) : 0.334517E+00 0.167259E-01 + queue fft (message passing): 0.134039E+00 0.670196E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + >>> JOB COMPLETED AT Sat Dec 1 15:29:43 2007 <<< + + Task times cpu: 1.7s wall: 1.9s NWChem Input Module @@ -1834,7 +1889,7 @@ NO ATOM SPIN TOTAL s p d f >>>> PSPW Serial Module - v_wavefunction_initializer <<<< JOB HAS BEEN COMPLETED. CODE= 0 - >>> JOB COMPLETED AT Tue Feb 15 12:23:06 2005 <<< + >>> JOB COMPLETED AT Sat Dec 1 15:29:43 2007 <<< Task times cpu: 0.0s wall: 0.0s @@ -1860,7 +1915,7 @@ NO ATOM SPIN TOTAL s p d f * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Feb 15 12:23:06 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:29:43 2007 <<< ================ input data ======================== input psi filename:./sic2.00.elc @@ -1868,7 +1923,9 @@ NO ATOM SPIN TOTAL s p d f input vpsi filename:./sic2.00.velc number of processors used: 1 + processor grid : 1 x 1 parallel mapping : slab + parallel mapping : balanced options: boundary conditions = periodic (version3) @@ -1876,12 +1933,12 @@ NO ATOM SPIN TOTAL s p d f exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Si core charge: 4.0 lmax=2 + 1: Si core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - 2: C core charge: 4.0 lmax=2 + 2: C core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 0 number of non-local projections: 8 @@ -1890,24 +1947,24 @@ NO ATOM SPIN TOTAL s p d f total charge= 0.000 atomic composition: - Si: 1 C : 2 + Si : 1 C : 2 initial position of ions: - 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - G.C. ( 0.00000 -0.41026 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 C ( 0.00000 0.00000 0.00000 ) - 3 C ( 0.00000 0.00000 0.00000 ) - G.C. ( 0.00000 0.00000 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 C ( 0.00000 0.00000 0.00000 ) + 3 C ( 0.00000 0.00000 0.00000 ) + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) - number of electrons: spin up= 6 down= 6 (fourier space) - number of orbitals : spin up= 6 down= 6 (fourier space) + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > @@ -1934,26 +1991,26 @@ NO ATOM SPIN TOTAL s p d f Constant Energy Simulation - Mulliken analysis output generated + Mulliken Analysis Output Generated ============ Car-Parrinello iteration ============== - >>> ITERATION STARTED AT Tue Feb 15 12:23:07 2005 <<< + >>> ITERATION STARTED AT Sat Dec 1 15:29:43 2007 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ - 10 -0.1374191809E+02 -0.1389893379E+02 0.77571E-02 0.14926E+00 11836.45 + 10 -0.1374191809E+02 -0.1389893378E+02 0.77571E-02 0.14926E+00 11836.45 20 -0.1374204448E+02 -0.1418187921E+02 0.26694E-01 0.41314E+00 35699.88 - 30 -0.1374202421E+02 -0.1438054366E+02 0.36308E-01 0.60221E+00 59976.33 + 30 -0.1374202421E+02 -0.1438054366E+02 0.36308E-01 0.60221E+00 59976.32 40 -0.1374199326E+02 -0.1447257446E+02 0.40623E-01 0.68996E+00 79086.87 50 -0.1374196641E+02 -0.1448791856E+02 0.39781E-01 0.70617E+00 92640.00 60 -0.1374193554E+02 -0.1446032147E+02 0.37786E-01 0.68060E+00 101394.00 - 70 -0.1374192680E+02 -0.1442389116E+02 0.33158E-01 0.64881E+00 106770.34 - 80 -0.1374193156E+02 -0.1438958546E+02 0.28967E-01 0.61869E+00 110019.28 - 90 -0.1374192740E+02 -0.1435456726E+02 0.25265E-01 0.58737E+00 111848.12 - 100 -0.1374192309E+02 -0.1432394662E+02 0.25336E-01 0.55669E+00 112656.87 + 70 -0.1374192680E+02 -0.1442389115E+02 0.33158E-01 0.64881E+00 106770.34 + 80 -0.1374193156E+02 -0.1438958545E+02 0.28967E-01 0.61869E+00 110019.28 + 90 -0.1374192740E+02 -0.1435456725E+02 0.25265E-01 0.58737E+00 111848.12 + 100 -0.1374192309E+02 -0.1432394662E+02 0.25336E-01 0.55669E+00 112656.86 *** arived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Tue Feb 15 12:23:14 2005 <<< + >>> ITERATION ENDED AT Sat Dec 1 15:29:52 2007 <<< Elapsed time of simulation was 12.094 fs @@ -1963,39 +2020,39 @@ NO ATOM SPIN TOTAL s p d f ============= summary of results ================= final position of ions: - 1 Si ( 0.02120 2.36583 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.84596 -2.66433 0.00000 ) - atomic mass= 12.000 - 3 C ( -1.89542 -2.85595 0.00000 ) - atomic mass= 12.000 - G.C. ( -0.00942 -1.05148 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.02120 2.36583 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.84596 -2.66433 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.89542 -2.85595 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00942 -1.05148 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: - 1 Si ( 0.00008 0.00316 0.00000 ) - 2 C ( 0.00026 -0.00345 0.00000 ) - 3 C ( -0.00044 -0.00392 0.00000 ) - G.C. ( -0.00003 -0.00140 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00008 0.00316 0.00000 ) + 2 C ( 0.00026 -0.00345 0.00000 ) + 3 C ( -0.00044 -0.00392 0.00000 ) + G.C. ( -0.00003 -0.00140 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) total energy : -0.1432394662E+02 ( -0.47746E+01/ion) - total orbital energy: -0.4010495169E+01 ( -0.66842E+00/electron) - hartree energy : 0.1169202176E+02 ( 0.19487E+01/electron) - exc-corr energy : -0.3700616023E+01 ( -0.61677E+00/electron) - ion-ion energy : 0.2478124658E+00 ( 0.82604E-01/ion) + total orbital energy: -0.4010495166E+01 ( -0.66842E+00/electron) + hartree energy : 0.1169202171E+02 ( 0.19487E+01/electron) + exc-corr energy : -0.3700616017E+01 ( -0.61677E+00/electron) + ion-ion energy : 0.2478124208E+00 ( 0.82604E-01/ion) - Kinetic energy (elc) : 0.2533555620E-01 ( 0.42226E-02/elc) - Kinetic energy (ion) : 0.5566879786E+00 ( 0.18556E+00/ion) + Kinetic energy (elc) : 0.2533555761E-01 ( 0.42226E-02/elc) + Kinetic energy (ion) : 0.5566879704E+00 ( 0.18556E+00/ion) final kinetic energy: 0.25336E-01 (psi) 0.55669E+00 (ion) - 0.41539E-29 (c.o.m.) + 0.16494E-28 (c.o.m.) Temperature : 0.4 K (elc) Temperature : 112656.9 K (ion) : 0.0 K (c.o.m.) - Eaverage : -0.1433741617E+02 - Evariance : 0.2850181204E-01 - Cv - f*kb/(2*nion) : 0.2363832073E-06 + Eaverage : -0.1433741616E+02 + Evariance : 0.2850181174E-01 + Cv - f*kb/(2*nion) : 0.2363832098E-06 orbital energies: -0.1764203E+00 ( -4.801eV) @@ -2010,8 +2067,8 @@ NO ATOM SPIN TOTAL s p d f === Spin Contamination === - = 0.00000000000000D+000 - = 0.00000000000000D+000 + = 0.000000000000000E+000 + = 0.000000000000000E+000 @@ -2044,17 +2101,19 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au frames used: 10 natoms: 3 - delr: 1.00000000000000D-002 + delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - g(r) filename: ./PAIR_DISTRIBUTION + + g(r) filename: + ./PAIR_DISTRIBUTION - + ===== Calculating velocity auto correlation ==== @@ -2067,46 +2126,61 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au Max time (au) : 450.000000000000 frequency interval (cm-1): 2759.76477774143 Max frequency (cm-1) : 13798.8238887072 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - filename: ./VEL_CORRELATION + + filename: + ./VEL_CORRELATION - - s(k) filename: ./POWER_SPECTRUM + + s(k) filename: + ./POWER_SPECTRUM - + ----------------- cputime in seconds - prologue : 1.00642200000584 - main loop : 7.15610299992841 - epilogue : 9.24220000160858D-002 - total : 8.25494699995033 - cputime/step: 7.15610299992841D-002 + prologue : 0.545147895812988 + main loop : 8.45250010490417 + epilogue : 0.174191951751709 + total : 9.17183995246887 + cputime/step: 8.452500104904175E-002 - ------------------------------- - Time spent doing: - FFTs : 2.16967499803286 - dot products : 1.05441999912728 - orthonormalization : 0.320884000626393 - exchange correlation : 0.511386000318453 - local pseudopotentials : 0.166976999258623 - non-local pseudopotentials : 2.07001499983016 - hartree potentials : 9.00899886619300D-003 - structure factors : 0.571862000622787 - masking and packing : 0.565854002721608 - total energy evalulation : 3.66350000258535D-002 - density : 1.50104400014970 - allocate and deallocate : 2.37990004243329D-002 - - >>> JOB COMPLETED AT Tue Feb 15 12:23:14 2005 <<< - Task times cpu: 8.1s wall: 8.3s + +Time spent doing total step + FFTs : 0.353525E+00 0.353525E-02 + dot products : 0.118764E+01 0.118764E-01 + geodesic : 0.330243E-01 0.330243E-03 + ffm_dgemm : 0.265531E+00 0.265531E-02 + fmf_dgemm : 0.492244E-01 0.492244E-03 + m_diagonalize : 0.169992E-03 0.169992E-05 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.452217E+00 0.452217E-02 + local pseudopotentials : 0.110973E+00 0.110973E-02 + non-local pseudopotentials : 0.194875E+01 0.194875E-01 + hartree potentials : 0.964737E-02 0.964737E-04 + ion-ion interaction : 0.158315E+00 0.158315E-02 + structure factors : 0.381955E+00 0.381955E-02 + phase factors : 0.216413E-02 0.216413E-04 + masking and packing : 0.436937E+00 0.436937E-02 + queue fft : 0.230012E+01 0.230012E-01 + queue fft (serial) : 0.148806E+01 0.148806E-01 + queue fft (message passing): 0.615119E+00 0.615119E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + >>> JOB COMPLETED AT Sat Dec 1 15:29:52 2007 <<< + + Task times cpu: 7.0s wall: 9.2s NWChem Input Module @@ -2161,6 +2235,15 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au 5 Bend 1 3 2 58.20109 6 Bend 2 1 3 63.59783 + + XYZ format geometry + ------------------- + 3 + geometry + Si 0.00000000 0.48847131 0.00000000 + C 0.65617979 -0.56988319 0.00000000 + C -0.65617979 -0.56988319 0.00000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2206,7 +2289,7 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Feb 15 12:23:14 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:29:52 2007 <<< ================ input data ======================== input psi filename:./sic2.00.elc @@ -2214,7 +2297,9 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au input vpsi filename:./sic2.00.velc number of processors used: 1 + processor grid : 1 x 1 parallel mapping : slab + parallel mapping : balanced options: boundary conditions = periodic (version3) @@ -2222,12 +2307,12 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Si core charge: 4.0 lmax=2 + 1: Si core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - 2: C core charge: 4.0 lmax=2 + 2: C core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 0 number of non-local projections: 8 @@ -2236,24 +2321,24 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au total charge= 0.000 atomic composition: - Si: 1 C : 2 + Si : 1 C : 2 initial position of ions: - 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 - G.C. ( 0.00000 -0.41026 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 C ( 0.00000 0.00000 0.00000 ) - 3 C ( 0.00000 0.00000 0.00000 ) - G.C. ( 0.00000 0.00000 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 C ( 0.00000 0.00000 0.00000 ) + 3 C ( 0.00000 0.00000 0.00000 ) + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) - number of electrons: spin up= 6 down= 6 (fourier space) - number of orbitals : spin up= 6 down= 6 (fourier space) + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > @@ -2277,17 +2362,17 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au after scaling: 0.00000E+00 (psi) 0.00000E+00 (ion) increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) - Nose-Hoover Simulation - thermostat parameters: - Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 - Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 + Nose-Hoover Simulation - Thermostat Parameters: + link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 + link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 - Mulliken analysis output generated + Mulliken Analysis Output Generated ============ Car-Parrinello iteration ============== - >>> ITERATION STARTED AT Tue Feb 15 12:23:15 2005 <<< + >>> ITERATION STARTED AT Sat Dec 1 15:29:53 2007 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.1374035461E+02 -0.1379255747E+02 0.64944E-03 0.16747E-02 862.43 @@ -2301,7 +2386,7 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au 90 -0.1374044840E+02 -0.1399889172E+02 0.55153E-03 0.13157E-02 351.27 100 -0.1374045403E+02 -0.1402039871E+02 0.52052E-03 0.13241E-02 343.98 *** arived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Tue Feb 15 12:23:23 2005 <<< + >>> ITERATION ENDED AT Sat Dec 1 15:30:02 2007 <<< Elapsed time of simulation was 12.094 fs @@ -2311,41 +2396,41 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au ============= summary of results ================= final position of ions: - 1 Si ( 0.00041 1.00001 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 - 3 C ( -1.28940 -1.16999 0.00000 ) - atomic mass= 12.000 - G.C. ( -0.00018 -0.44445 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00041 1.00001 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.28940 -1.16999 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00018 -0.44445 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: - 1 Si ( 0.00000 0.00014 0.00000 ) - 2 C ( 0.00008 -0.00016 0.00000 ) - 3 C ( -0.00009 -0.00018 0.00000 ) - G.C. ( 0.00000 -0.00006 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.00014 0.00000 ) + 2 C ( 0.00008 -0.00016 0.00000 ) + 3 C ( -0.00009 -0.00018 0.00000 ) + G.C. ( 0.00000 -0.00006 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) total energy : -0.1402039871E+02 ( -0.46735E+01/ion) - total orbital energy: -0.5304537218E+01 ( -0.88409E+00/electron) - hartree energy : 0.1885919265E+02 ( 0.31432E+01/electron) - exc-corr energy : -0.4477462732E+01 ( -0.74624E+00/electron) - ion-ion energy : 0.8767262217E+01 ( 0.29224E+01/ion) + total orbital energy: -0.5304537249E+01 ( -0.88409E+00/electron) + hartree energy : 0.1885919262E+02 ( 0.31432E+01/electron) + exc-corr energy : -0.4477462728E+01 ( -0.74624E+00/electron) + ion-ion energy : 0.8767262215E+01 ( 0.29224E+01/ion) - Kinetic energy (elc) : 0.5205190288E-03 ( 0.86753E-04/elc) - Kinetic energy (ion) : 0.1324084479E-02 ( 0.44136E-03/ion) - thermostat energy (elc) : -0.3050790621E-03 ( -0.50847E-04/elc) - thermostat energy (ion) : 0.2784051587E+00 ( 0.92802E-01/ion) + Kinetic energy (elc) : 0.5205188896E-03 ( 0.86753E-04/elc) + Kinetic energy (ion) : 0.1324084486E-02 ( 0.44136E-03/ion) + thermostat energy (elc) : -0.3050783315E-03 ( -0.50846E-04/elc) + thermostat energy (ion) : 0.2784051586E+00 ( 0.92802E-01/ion) final kinetic energy: 0.52052E-03 (psi) 0.13241E-02 (ion) - 0.10393E-28 (c.o.m.) + 0.35613E-28 (c.o.m.) Temperature : 0.0 K (elc) Temperature : 344.0 K (ion) : 0.0 K (c.o.m.) - Eaverage : -0.1412521555E+02 - Evariance : 0.6189824973E-01 - Cv - f*kb/(2*nion) : 0.5506494336E-01 + Eaverage : -0.1412521554E+02 + Evariance : 0.6189824913E-01 + Cv - f*kb/(2*nion) : 0.5506494279E-01 orbital energies: -0.1602921E+00 ( -4.362eV) @@ -2360,8 +2445,8 @@ mu = ( -0.1318, 1.3145, 0.0000 ) au === Spin Contamination === - = 0.00000000000000D+000 - = 0.00000000000000D+000 + = 0.000000000000000E+000 + = 0.000000000000000E+000 @@ -2394,17 +2479,19 @@ mu = ( 0.1843, -0.5336, 0.0000 ) au frames used: 20 natoms: 3 - delr: 1.00000000000000D-002 + delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - g(r) filename: ./PAIR_DISTRIBUTION + + g(r) filename: + ./PAIR_DISTRIBUTION - + ===== Calculating velocity auto correlation ==== @@ -2417,46 +2504,61 @@ mu = ( 0.1843, -0.5336, 0.0000 ) au Max time (au) : 950.000000000000 frequency interval (cm-1): 1379.88238887072 Max frequency (cm-1) : 13798.8238887072 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - filename: ./VEL_CORRELATION + + filename: + ./VEL_CORRELATION - - s(k) filename: ./POWER_SPECTRUM + + s(k) filename: + ./POWER_SPECTRUM - + ----------------- cputime in seconds - prologue : 1.00308099994436 - main loop : 7.21069000009447 - epilogue : 9.42119999090210D-002 - total : 8.30798299994785 - cputime/step: 7.21069000009447D-002 + prologue : 0.568841934204102 + main loop : 9.22687387466431 + epilogue : 0.185803174972534 + total : 9.98151898384094 + cputime/step: 9.226873874664307E-002 - ------------------------------- - Time spent doing: - FFTs : 2.17055799730588 - dot products : 1.09562200272921 - orthonormalization : 0.320023000473157 - exchange correlation : 0.511360999895260 - local pseudopotentials : 0.166912999819033 - non-local pseudopotentials : 2.07035400008317 - hartree potentials : 9.01300006080419D-003 - structure factors : 0.572009999654256 - masking and packing : 0.565690997871570 - total energy evalulation : 3.62769999774173D-002 - density : 1.50054499960970 - allocate and deallocate : 2.35340001527220D-002 - - >>> JOB COMPLETED AT Tue Feb 15 12:23:23 2005 <<< - Task times cpu: 8.2s wall: 8.3s + +Time spent doing total step + FFTs : 0.390202E+00 0.390202E-02 + dot products : 0.138890E+01 0.138890E-01 + geodesic : 0.370889E-01 0.370889E-03 + ffm_dgemm : 0.294122E+00 0.294122E-02 + fmf_dgemm : 0.543768E-01 0.543768E-03 + m_diagonalize : 0.178099E-03 0.178099E-05 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.472411E+00 0.472411E-02 + local pseudopotentials : 0.127881E+00 0.127881E-02 + non-local pseudopotentials : 0.219271E+01 0.219271E-01 + hartree potentials : 0.973153E-02 0.973153E-04 + ion-ion interaction : 0.173815E+00 0.173815E-02 + structure factors : 0.407189E+00 0.407189E-02 + phase factors : 0.243258E-02 0.243258E-04 + masking and packing : 0.491112E+00 0.491112E-02 + queue fft : 0.254332E+01 0.254332E-01 + queue fft (serial) : 0.164314E+01 0.164314E-01 + queue fft (message passing): 0.686204E+00 0.686204E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + >>> JOB COMPLETED AT Sat Dec 1 15:30:02 2007 <<< + + Task times cpu: 7.8s wall: 10.0s NWChem Input Module @@ -2480,7 +2582,7 @@ mu = ( 0.1843, -0.5336, 0.0000 ) au * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Feb 15 12:23:23 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:30:02 2007 <<< ================ input data ======================== input psi filename:./sic2.00.elc @@ -2491,7 +2593,9 @@ mu = ( 0.1843, -0.5336, 0.0000 ) au number of processors used: 1 + processor grid : 1 x 1 parallel mapping : slab + parallel mapping : balanced options: boundary conditions = periodic (version3) @@ -2499,12 +2603,12 @@ mu = ( 0.1843, -0.5336, 0.0000 ) au exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Si core charge: 4.0 lmax=2 + 1: Si core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - 2: C core charge: 4.0 lmax=2 + 2: C core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 0 number of non-local projections: 8 @@ -2513,24 +2617,24 @@ mu = ( 0.1843, -0.5336, 0.0000 ) au total charge= 0.000 atomic composition: - Si: 1 C : 2 + Si : 1 C : 2 initial position of ions: - 1 Si ( 0.00041 1.00001 0.00000 ) - atomic mass= 28.000 - 2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 - fixed - 3 C ( -1.28940 -1.16999 0.00000 ) - atomic mass= 12.000 - G.C. ( -0.00018 -0.44445 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00041 1.00001 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 - fixed + 3 C ( -1.28940 -1.16999 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00018 -0.44445 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: - 1 Si ( 0.00002 0.00013 -0.00002 ) - 2 C ( 0.00000 0.00000 0.00000 ) - 3 C ( -0.00009 -0.00018 0.00000 ) - G.C. ( -0.00002 -0.00002 -0.00001 ) - C.O.M. ( -0.00001 0.00003 -0.00001 ) + 1 Si ( 0.00002 0.00011 0.00000 ) + 2 C ( 0.00000 0.00000 0.00000 ) + 3 C ( -0.00007 -0.00021 0.00000 ) + G.C. ( -0.00002 -0.00004 0.00000 ) + C.O.M. ( 0.00000 0.00001 0.00000 ) - number of electrons: spin up= 6 down= 6 (fourier space) - number of orbitals : spin up= 6 down= 6 (fourier space) + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > @@ -2551,34 +2655,34 @@ mu = ( 0.1843, -0.5336, 0.0000 ) au cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) initial kinetic energy: 0.00000E+00 (psi) 0.95436E-03 (ion) 0.85321E-04 (c.o.m.) - after scaling: 0.00000E+00 (psi) 0.84767E-03 (ion) - increased energy: 0.00000E+00 (psi) -0.10669E-03 (ion) + after scaling: 0.00000E+00 (psi) 0.84935E-03 (ion) + increased energy: 0.00000E+00 (psi) -0.10501E-03 (ion) - Nose-Hoover Simulation - thermostat parameters: - Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 - Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 + Nose-Hoover Simulation - Thermostat Parameters: + link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 + link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 - Mulliken analysis output generated + Mulliken Analysis Output Generated ============ Car-Parrinello iteration ============== - >>> ITERATION STARTED AT Tue Feb 15 12:23:24 2005 <<< + >>> ITERATION STARTED AT Sat Dec 1 15:30:03 2007 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ - 10 -0.1393144107E+02 -0.1401848634E+02 0.51009E-03 0.12598E-02 532.57 - 20 -0.1393256508E+02 -0.1404537219E+02 0.29151E-03 0.14342E-02 402.56 - 30 -0.1393364603E+02 -0.1406763570E+02 0.22720E-03 0.14509E-02 373.03 - 40 -0.1393476465E+02 -0.1408714570E+02 0.20272E-03 0.14248E-02 355.49 - 50 -0.1393588004E+02 -0.1410505511E+02 0.19856E-03 0.14222E-02 344.54 - 60 -0.1393697503E+02 -0.1412183269E+02 0.20875E-03 0.14220E-02 337.13 - 70 -0.1393803467E+02 -0.1413769817E+02 0.23440E-03 0.14241E-02 331.84 - 80 -0.1393904749E+02 -0.1415275426E+02 0.28476E-03 0.14256E-02 327.91 - 90 -0.1394000399E+02 -0.1416703419E+02 0.37842E-03 0.14220E-02 324.83 - 100 -0.1394089934E+02 -0.1418048468E+02 0.47685E-03 0.14060E-02 322.15 + 10 -0.1365324987E+02 -0.1400909069E+02 0.44664E-03 0.81465E-03 111.22 + 20 -0.1365422168E+02 -0.1403487686E+02 0.26723E-03 0.14885E-02 185.21 + 30 -0.1365530267E+02 -0.1405687574E+02 0.21368E-03 0.14295E-02 224.77 + 40 -0.1365642422E+02 -0.1407637383E+02 0.19500E-03 0.14180E-02 242.87 + 50 -0.1365754908E+02 -0.1409441287E+02 0.19535E-03 0.14168E-02 253.75 + 60 -0.1365865601E+02 -0.1411138339E+02 0.21040E-03 0.14185E-02 261.07 + 70 -0.1365972823E+02 -0.1412746514E+02 0.24362E-03 0.14215E-02 266.41 + 80 -0.1366075277E+02 -0.1414273247E+02 0.30986E-03 0.14228E-02 270.49 + 90 -0.1366171910E+02 -0.1415718964E+02 0.42755E-03 0.14156E-02 273.62 + 100 -0.1366262593E+02 -0.1417073561E+02 0.48952E-03 0.13940E-02 275.80 *** arived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Tue Feb 15 12:23:31 2005 <<< + >>> ITERATION ENDED AT Sat Dec 1 15:30:12 2007 <<< Elapsed time of simulation was 12.094 fs @@ -2588,79 +2692,79 @@ mu = ( 0.1843, -0.5336, 0.0000 ) au ============= summary of results ================= final position of ions: - 1 Si ( 0.01120 1.07047 -0.00019 ) - atomic mass= 28.000 - 2 C ( 1.29345 -1.18207 0.00008 ) - atomic mass= 12.000 - fixed - 3 C ( -1.31957 -1.31569 0.00036 ) - atomic mass= 12.000 - G.C. ( -0.00498 -0.47576 0.00008 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.01104 1.06502 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.29350 -1.18108 0.00000 ) - atomic mass= 12.000 - fixed + 3 C ( -1.31926 -1.30397 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00491 -0.47334 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: - 1 Si ( 0.00002 0.00013 0.00000 ) - 2 C ( 0.00001 -0.00003 0.00000 ) - 3 C ( -0.00006 -0.00029 0.00000 ) - G.C. ( -0.00001 -0.00006 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00002 0.00013 0.00000 ) + 2 C ( 0.00001 -0.00003 0.00000 ) + 3 C ( -0.00006 -0.00028 0.00000 ) + G.C. ( -0.00001 -0.00006 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) - total energy : -0.1418048468E+02 ( -0.47268E+01/ion) - total orbital energy: -0.5192939270E+01 ( -0.86549E+00/electron) - hartree energy : 0.1836098645E+02 ( 0.30602E+01/electron) - exc-corr energy : -0.4409219879E+01 ( -0.73487E+00/electron) - ion-ion energy : 0.8019054817E+01 ( 0.26730E+01/ion) + total energy : -0.1417073561E+02 ( -0.47236E+01/ion) + total orbital energy: -0.5202835196E+01 ( -0.86714E+00/electron) + hartree energy : 0.1838984350E+02 ( 0.30650E+01/electron) + exc-corr energy : -0.4413310243E+01 ( -0.73555E+00/electron) + ion-ion energy : 0.8066261840E+01 ( 0.26888E+01/ion) - Kinetic energy (elc) : 0.4768476733E-03 ( 0.79475E-04/elc) - Kinetic energy (ion) : 0.1405996142E-02 ( 0.46867E-03/ion) - thermostat energy (elc) : 0.1240604568E+00 ( 0.20677E-01/elc) - thermostat energy (ion) : 0.1136420353E+00 ( 0.37881E-01/ion) + Kinetic energy (elc) : 0.4895179323E-03 ( 0.81586E-04/elc) + Kinetic energy (ion) : 0.1394007482E-02 ( 0.46467E-03/ion) + thermostat energy (elc) : 0.1140830118E+00 ( 0.19014E-01/elc) + thermostat energy (ion) : 0.3921431451E+00 ( 0.13071E+00/ion) - final kinetic energy: 0.47685E-03 (psi) 0.14060E-02 (ion) - 0.21548E-30 (c.o.m.) + final kinetic energy: 0.48952E-03 (psi) 0.13940E-02 (ion) + 0.40562E-29 (c.o.m.) Temperature : 0.0 K (elc) - Temperature : 322.1 K (ion) - : 0.3 K (c.o.m.) + Temperature : 275.8 K (ion) + : 0.0 K (c.o.m.) - Eaverage : -0.1411959366E+02 - Evariance : 0.4218944093E-01 - Cv - f*kb/(2*nion) : 0.4279071150E-01 + Eaverage : -0.1411618157E+02 + Evariance : 0.4229216548E-01 + Cv - f*kb/(2*nion) : 0.5852360324E-01 orbital energies: - -0.1712232E+00 ( -4.659eV) - -0.2845687E+00 ( -7.744eV) - -0.3730750E+00 ( -10.152eV) - -0.3965711E+00 ( -10.791eV) - -0.4938588E+00 ( -13.439eV) - -0.8771730E+00 ( -23.869eV) + -0.1702269E+00 ( -4.632eV) + -0.2854930E+00 ( -7.769eV) + -0.3747453E+00 ( -10.197eV) + -0.3966817E+00 ( -10.794eV) + -0.4951804E+00 ( -13.475eV) + -0.8790903E+00 ( -23.921eV) - Total PSPW energy : -0.1418048468E+02 + Total PSPW energy : -0.1417073561E+02 === Spin Contamination === - = 0.00000000000000D+000 - = 0.00000000000000D+000 + = 0.000000000000000E+000 + = 0.000000000000000E+000 == Center of Charge == -spin up ( -0.0252, -0.4478, 0.0001 ) -spin down ( -0.0252, -0.4478, 0.0001 ) - total ( -0.0252, -0.4478, 0.0001 ) -ionic ( -0.0050, -0.4758, 0.0001 ) -crystal ( 0.0061, 0.1825, 0.0001 ) +spin up ( -0.0258, -0.4450, 0.0000 ) +spin down ( -0.0258, -0.4450, 0.0000 ) + total ( -0.0258, -0.4450, 0.0000 ) +ionic ( -0.0049, -0.4733, 0.0000 ) +crystal ( 0.0247, 0.1684, 0.0000 ) == Crystal Dipole == -mu = ( 0.3746, 7.5631, 0.0000 ) au -|mu| = 7.5724 au, 19.2461 Debye +mu = ( 0.6063, 7.3608, 0.0000 ) au +|mu| = 7.3857 au, 18.7715 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.2422, -0.3356, 0.0000 ) au -|mu| = 0.4138 au, 1.0518 Debye +mu = ( 0.2513, -0.3398, 0.0000 ) au +|mu| = 0.4226 au, 1.0740 Debye output psi filename:./sic2.01.elc @@ -2671,17 +2775,19 @@ mu = ( 0.2422, -0.3356, 0.0000 ) au frames used: 30 natoms: 3 - delr: 1.00000000000000D-002 + delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - g(r) filename: ./PAIR_DISTRIBUTION + + g(r) filename: + ./PAIR_DISTRIBUTION - + ===== Calculating velocity auto correlation ==== @@ -2694,46 +2800,61 @@ mu = ( 0.2422, -0.3356, 0.0000 ) au Max time (au) : 1450.00000000000 frequency interval (cm-1): 919.921592580478 Max frequency (cm-1) : 13798.8238887072 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - filename: ./VEL_CORRELATION + + filename: + ./VEL_CORRELATION - - s(k) filename: ./POWER_SPECTRUM + + s(k) filename: + ./POWER_SPECTRUM - + ----------------- cputime in seconds - prologue : 1.00384300004225 - main loop : 7.22406000003684 - epilogue : 9.53149999259040D-002 - total : 8.32321800000500 - cputime/step: 7.22406000003684D-002 + prologue : 0.574629068374634 + main loop : 9.24683785438538 + epilogue : 0.186186075210571 + total : 10.0076529979706 + cputime/step: 9.246837854385376E-002 - ------------------------------- - Time spent doing: - FFTs : 2.17432999645825 - dot products : 1.09839198878035 - orthonormalization : 0.320180999930017 - exchange correlation : 0.511333000031300 - local pseudopotentials : 0.167680000304244 - non-local pseudopotentials : 2.07223799987696 - hartree potentials : 9.04699997045100D-003 - structure factors : 0.571901000686921 - masking and packing : 0.571158001432195 - total energy evalulation : 3.62949999980628D-002 - density : 1.50543900020421 - allocate and deallocate : 2.39940015599132D-002 - - >>> JOB COMPLETED AT Tue Feb 15 12:23:31 2005 <<< - Task times cpu: 8.3s wall: 8.3s + +Time spent doing total step + FFTs : 0.392797E+00 0.392797E-02 + dot products : 0.139855E+01 0.139855E-01 + geodesic : 0.366809E-01 0.366809E-03 + ffm_dgemm : 0.295781E+00 0.295781E-02 + fmf_dgemm : 0.538983E-01 0.538983E-03 + m_diagonalize : 0.178099E-03 0.178099E-05 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.473320E+00 0.473320E-02 + local pseudopotentials : 0.129385E+00 0.129385E-02 + non-local pseudopotentials : 0.221899E+01 0.221899E-01 + hartree potentials : 0.986314E-02 0.986314E-04 + ion-ion interaction : 0.173447E+00 0.173447E-02 + structure factors : 0.403792E+00 0.403792E-02 + phase factors : 0.271082E-02 0.271082E-04 + masking and packing : 0.500781E+00 0.500781E-02 + queue fft : 0.256450E+01 0.256450E-01 + queue fft (serial) : 0.164406E+01 0.164406E-01 + queue fft (message passing): 0.696983E+00 0.696983E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + >>> JOB COMPLETED AT Sat Dec 1 15:30:12 2007 <<< + + Task times cpu: 7.9s wall: 10.0s NWChem Input Module @@ -2757,7 +2878,7 @@ mu = ( 0.2422, -0.3356, 0.0000 ) au * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Feb 15 12:23:31 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:30:12 2007 <<< ================ input data ======================== input psi filename:./sic2.00.elc @@ -2768,7 +2889,9 @@ mu = ( 0.2422, -0.3356, 0.0000 ) au Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) number of processors used: 1 + processor grid : 1 x 1 parallel mapping : slab + parallel mapping : balanced options: boundary conditions = periodic (version3) @@ -2776,12 +2899,12 @@ Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Si core charge: 4.0 lmax=2 + 1: Si core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - 2: C core charge: 4.0 lmax=2 + 2: C core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 0 number of non-local projections: 8 @@ -2790,24 +2913,24 @@ Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) total charge= 0.000 atomic composition: - Si: 1 C : 2 + Si : 1 C : 2 initial position of ions: - 1 Si ( 0.01120 1.07047 -0.00019 ) - atomic mass= 28.000 - 2 C ( 1.29345 -1.18207 0.00008 ) - atomic mass= 12.000 - 3 C ( -1.31957 -1.31569 0.00036 ) - atomic mass= 12.000 - G.C. ( -0.00498 -0.47576 0.00008 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.01104 1.06502 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.29350 -1.18108 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.31926 -1.30397 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00491 -0.47334 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: - 1 Si ( 0.00002 0.00013 0.00000 ) - 2 C ( 0.00001 -0.00003 0.00000 ) - 3 C ( -0.00006 -0.00029 0.00000 ) - G.C. ( -0.00001 -0.00006 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00002 0.00013 0.00000 ) + 2 C ( 0.00001 -0.00003 0.00000 ) + 3 C ( -0.00006 -0.00028 0.00000 ) + G.C. ( -0.00001 -0.00006 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) - number of electrons: spin up= 6 down= 6 (fourier space) - number of orbitals : spin up= 6 down= 6 (fourier space) + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > @@ -2826,36 +2949,36 @@ Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) - initial kinetic energy: 0.00000E+00 (psi) 0.14060E-02 (ion) - 0.21548E-30 (c.o.m.) - after scaling: 0.00000E+00 (psi) 0.14060E-02 (ion) - increased energy: 0.00000E+00 (psi) -0.21684E-17 (ion) + initial kinetic energy: 0.00000E+00 (psi) 0.13940E-02 (ion) + 0.40562E-29 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.13940E-02 (ion) + increased energy: 0.00000E+00 (psi) 0.21684E-18 (ion) - Nose-Hoover Simulation - thermostat parameters: - Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 - Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 + Nose-Hoover Simulation - Thermostat Parameters: + link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 + link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 - Mulliken analysis output generated + Mulliken Analysis Output Generated ============ Car-Parrinello iteration ============== - >>> ITERATION STARTED AT Tue Feb 15 12:23:32 2005 <<< + >>> ITERATION STARTED AT Sat Dec 1 15:30:13 2007 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ - 10 -0.1381976364E+02 -0.1406824197E+02 0.62827E-03 0.24626E-02 418.02 - 20 -0.1382001429E+02 -0.1410868730E+02 0.32998E-03 0.36452E-03 304.46 - 30 -0.1381986654E+02 -0.1412965542E+02 0.20882E-03 0.24112E-02 266.47 - 40 -0.1381995691E+02 -0.1414334752E+02 0.16753E-03 0.81639E-03 312.68 - 50 -0.1381991934E+02 -0.1415848833E+02 0.15345E-03 0.18231E-02 318.62 - 60 -0.1381996360E+02 -0.1417136718E+02 0.14702E-03 0.11862E-02 309.19 - 70 -0.1381994801E+02 -0.1418324376E+02 0.15210E-03 0.15277E-02 309.62 - 80 -0.1381995779E+02 -0.1419427355E+02 0.15807E-03 0.13739E-02 307.22 - 90 -0.1381995292E+02 -0.1420473860E+02 0.16874E-03 0.14543E-02 307.08 - 100 -0.1381995572E+02 -0.1421463215E+02 0.18236E-03 0.14248E-02 306.26 + 10 -0.1331788960E+02 -0.1406801596E+02 0.66753E-03 0.15769E-03 324.94 + 20 -0.1331798567E+02 -0.1410887001E+02 0.35662E-03 0.25533E-03 188.98 + 30 -0.1331793158E+02 -0.1413176076E+02 0.22705E-03 0.28993E-02 209.30 + 40 -0.1331799896E+02 -0.1414747740E+02 0.18342E-03 0.91455E-03 244.70 + 50 -0.1331796047E+02 -0.1416267798E+02 0.17003E-03 0.17622E-02 265.60 + 60 -0.1331800022E+02 -0.1417569668E+02 0.16071E-03 0.12256E-02 264.83 + 70 -0.1331798460E+02 -0.1418767529E+02 0.16381E-03 0.15212E-02 272.47 + 80 -0.1331799556E+02 -0.1419868329E+02 0.16730E-03 0.13870E-02 274.49 + 90 -0.1331799029E+02 -0.1420908671E+02 0.17702E-03 0.14535E-02 278.25 + 100 -0.1331799365E+02 -0.1421886284E+02 0.18991E-03 0.14303E-02 280.25 *** arived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Tue Feb 15 12:23:39 2005 <<< + >>> ITERATION ENDED AT Sat Dec 1 15:30:22 2007 <<< Elapsed time of simulation was 12.094 fs @@ -2865,79 +2988,79 @@ Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) ============= summary of results ================= final position of ions: - 1 Si ( 0.03643 1.10266 -0.00002 ) - atomic mass= 28.000 - 2 C ( 1.25169 -1.19585 0.00003 ) - atomic mass= 12.000 - 3 C ( -1.33670 -1.37703 0.00002 ) - atomic mass= 12.000 - G.C. ( -0.01619 -0.49007 0.00001 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.03684 1.10461 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.25641 -1.19161 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.34236 -1.38582 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.01637 -0.49094 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: - 1 Si ( 0.00008 0.00010 0.00000 ) - 2 C ( -0.00005 0.00003 0.00000 ) - 3 C ( -0.00012 -0.00027 0.00000 ) - G.C. ( -0.00003 -0.00005 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00008 0.00010 0.00000 ) + 2 C ( -0.00006 0.00003 0.00000 ) + 3 C ( -0.00012 -0.00027 0.00000 ) + G.C. ( -0.00003 -0.00005 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) - total energy : -0.1421463215E+02 ( -0.47382E+01/ion) - total orbital energy: -0.4972886964E+01 ( -0.82881E+00/electron) - hartree energy : 0.1844072696E+02 ( 0.30735E+01/electron) - exc-corr energy : -0.4418280006E+01 ( -0.73638E+00/electron) - ion-ion energy : 0.7841732527E+01 ( 0.26139E+01/ion) + total energy : -0.1421886284E+02 ( -0.47396E+01/ion) + total orbital energy: -0.4971503295E+01 ( -0.82858E+00/electron) + hartree energy : 0.1839384066E+02 ( 0.30656E+01/electron) + exc-corr energy : -0.4412370922E+01 ( -0.73540E+00/electron) + ion-ion energy : 0.7791109471E+01 ( 0.25970E+01/ion) - Kinetic energy (elc) : 0.1823618462E-03 ( 0.30394E-04/elc) - Kinetic energy (ion) : 0.1424836293E-02 ( 0.47495E-03/ion) - thermostat energy (elc) : 0.3650197534E+00 ( 0.60837E-01/elc) - thermostat energy (ion) : 0.2804947581E-01 ( 0.93498E-02/ion) + Kinetic energy (elc) : 0.1899067864E-03 ( 0.31651E-04/elc) + Kinetic energy (ion) : 0.1430346341E-02 ( 0.47678E-03/ion) + thermostat energy (elc) : 0.4646044383E+00 ( 0.77434E-01/elc) + thermostat energy (ion) : 0.4346444982E+00 ( 0.14488E+00/ion) - final kinetic energy: 0.18236E-03 (psi) 0.14248E-02 (ion) - 0.14028E-28 (c.o.m.) + final kinetic energy: 0.18991E-03 (psi) 0.14303E-02 (ion) + 0.90142E-29 (c.o.m.) Temperature : 0.0 K (elc) - Temperature : 306.3 K (ion) + Temperature : 280.3 K (ion) : 0.0 K (c.o.m.) - Eaverage : -0.1412911214E+02 - Evariance : 0.3238960719E-01 - Cv - f*kb/(2*nion) : 0.3634818470E-01 + Eaverage : -0.1412735635E+02 + Evariance : 0.3260405296E-01 + Cv - f*kb/(2*nion) : 0.4369448762E-01 orbital energies: - -0.1671470E+00 ( -4.548eV) - -0.2691319E+00 ( -7.324eV) - -0.3496030E+00 ( -9.513eV) - -0.3834469E+00 ( -10.434eV) - -0.4697663E+00 ( -12.783eV) - -0.8473483E+00 ( -23.058eV) + -0.1678027E+00 ( -4.566eV) + -0.2690281E+00 ( -7.321eV) + -0.3489022E+00 ( -9.494eV) + -0.3829926E+00 ( -10.422eV) + -0.4710023E+00 ( -12.817eV) + -0.8460237E+00 ( -23.022eV) - Total PSPW energy : -0.1421463215E+02 + Total PSPW energy : -0.1421886284E+02 === Spin Contamination === - = 0.00000000000000D+000 - = 0.00000000000000D+000 + = 0.000000000000000E+000 + = 0.000000000000000E+000 == Center of Charge == -spin up ( -0.0282, -0.4484, 0.0000 ) -spin down ( -0.0282, -0.4484, 0.0000 ) - total ( -0.0282, -0.4484, 0.0000 ) -ionic ( -0.0162, -0.4901, 0.0000 ) -crystal ( 0.0125, 0.1767, 0.0000 ) +spin up ( -0.0281, -0.4497, 0.0000 ) +spin down ( -0.0281, -0.4497, 0.0000 ) + total ( -0.0281, -0.4497, 0.0000 ) +ionic ( -0.0164, -0.4909, 0.0000 ) +crystal ( 0.0123, 0.1759, 0.0000 ) == Crystal Dipole == -mu = ( 0.4882, 7.5021, 0.0000 ) au -|mu| = 7.5179 au, 19.1076 Debye +mu = ( 0.4849, 7.5063, 0.0000 ) au +|mu| = 7.5219 au, 19.1177 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.1439, -0.4995, 0.0000 ) au -|mu| = 0.5198 au, 1.3212 Debye +mu = ( 0.1407, -0.4953, 0.0000 ) au +|mu| = 0.5149 au, 1.3086 Debye output psi filename:./sic2.01.elc @@ -2948,17 +3071,19 @@ mu = ( 0.1439, -0.4995, 0.0000 ) au frames used: 40 natoms: 3 - delr: 1.00000000000000D-002 + delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - g(r) filename: ./PAIR_DISTRIBUTION + + g(r) filename: + ./PAIR_DISTRIBUTION - + ===== Calculating velocity auto correlation ==== @@ -2971,46 +3096,61 @@ mu = ( 0.1439, -0.4995, 0.0000 ) au Max time (au) : 1950.00000000000 frequency interval (cm-1): 689.941194435358 Max frequency (cm-1) : 13798.8238887072 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - filename: ./VEL_CORRELATION + + filename: + ./VEL_CORRELATION - - s(k) filename: ./POWER_SPECTRUM + + s(k) filename: + ./POWER_SPECTRUM - + ----------------- cputime in seconds - prologue : 1.00506600004155 - main loop : 7.21644399990328 - epilogue : 9.56260000821203D-002 - total : 8.31713600002695 - cputime/step: 7.21644399990328D-002 + prologue : 0.559024810791016 + main loop : 9.11280202865601 + epilogue : 0.180613040924072 + total : 9.85243988037109 + cputime/step: 9.112802028656006E-002 - ------------------------------- - Time spent doing: - FFTs : 2.17163099988829 - dot products : 1.09748000372201 - orthonormalization : 0.320650999550708 - exchange correlation : 0.511369000189006 - local pseudopotentials : 0.166983000235632 - non-local pseudopotentials : 2.06920800032094 - hartree potentials : 8.99000000208616D-003 - structure factors : 0.571794998715632 - masking and packing : 0.566522003617138 - total energy evalulation : 3.63399997586384D-002 - density : 1.50254799984396 - allocate and deallocate : 2.34170010080561D-002 - - >>> JOB COMPLETED AT Tue Feb 15 12:23:39 2005 <<< - Task times cpu: 8.2s wall: 8.3s + +Time spent doing total step + FFTs : 0.384126E+00 0.384126E-02 + dot products : 0.135391E+01 0.135391E-01 + geodesic : 0.360882E-01 0.360882E-03 + ffm_dgemm : 0.288072E+00 0.288072E-02 + fmf_dgemm : 0.534749E-01 0.534749E-03 + m_diagonalize : 0.175953E-03 0.175953E-05 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.469643E+00 0.469643E-02 + local pseudopotentials : 0.123848E+00 0.123848E-02 + non-local pseudopotentials : 0.214214E+01 0.214214E-01 + hartree potentials : 0.996733E-02 0.996733E-04 + ion-ion interaction : 0.170619E+00 0.170619E-02 + structure factors : 0.403147E+00 0.403147E-02 + phase factors : 0.296783E-02 0.296783E-04 + masking and packing : 0.485647E+00 0.485647E-02 + queue fft : 0.249190E+01 0.249190E-01 + queue fft (serial) : 0.161994E+01 0.161994E-01 + queue fft (message passing): 0.662794E+00 0.662794E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + >>> JOB COMPLETED AT Sat Dec 1 15:30:22 2007 <<< + + Task times cpu: 7.6s wall: 9.9s NWChem Input Module @@ -3034,7 +3174,7 @@ mu = ( 0.1439, -0.4995, 0.0000 ) au * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Feb 15 12:23:39 2005 <<< + >>> JOB STARTED AT Sat Dec 1 15:30:22 2007 <<< ================ input data ======================== input psi filename:./sic2.00.elc @@ -3045,7 +3185,9 @@ mu = ( 0.1439, -0.4995, 0.0000 ) au Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) number of processors used: 1 + processor grid : 1 x 1 parallel mapping : slab + parallel mapping : balanced options: boundary conditions = periodic (version3) @@ -3053,12 +3195,12 @@ Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Si core charge: 4.0 lmax=2 + 1: Si core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - 2: C core charge: 4.0 lmax=2 + 2: C core charge: 4.0 lmax=2 highest angular component : 2 local potential used : 0 number of non-local projections: 8 @@ -3067,24 +3209,24 @@ Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) total charge= 0.000 atomic composition: - Si: 1 C : 2 + Si : 1 C : 2 initial position of ions: - 1 Si ( 0.03643 1.10266 -0.00002 ) - atomic mass= 28.000 - 2 C ( 1.25169 -1.19585 0.00003 ) - atomic mass= 12.000 - 3 C ( -1.33670 -1.37703 0.00002 ) - atomic mass= 12.000 - G.C. ( -0.01619 -0.49007 0.00001 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.03684 1.10461 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.25641 -1.19161 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.34236 -1.38582 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.01637 -0.49094 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: - 1 Si ( 0.00008 0.00010 0.00000 ) - 2 C ( -0.00005 0.00003 0.00000 ) - 3 C ( -0.00012 -0.00027 0.00000 ) - G.C. ( -0.00003 -0.00005 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00008 0.00010 0.00000 ) + 2 C ( -0.00006 0.00003 0.00000 ) + 3 C ( -0.00012 -0.00027 0.00000 ) + G.C. ( -0.00003 -0.00005 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) - number of electrons: spin up= 6 down= 6 (fourier space) - number of orbitals : spin up= 6 down= 6 (fourier space) + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > @@ -3103,36 +3245,36 @@ Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) - initial kinetic energy: 0.00000E+00 (psi) 0.14248E-02 (ion) - 0.14028E-28 (c.o.m.) - after scaling: 0.00000E+00 (psi) 0.14248E-02 (ion) - increased energy: 0.00000E+00 (psi) -0.63751E-16 (ion) + initial kinetic energy: 0.00000E+00 (psi) 0.14303E-02 (ion) + 0.90142E-29 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.14303E-02 (ion) + increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) - Nose-Hoover Simulation - thermostat parameters: - Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 - Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 + Nose-Hoover Simulation - Thermostat Parameters: + link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 + link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 - Mulliken analysis output generated + Mulliken Analysis Output Generated ============ Car-Parrinello iteration ============== - >>> ITERATION STARTED AT Tue Feb 15 12:23:40 2005 <<< + >>> ITERATION STARTED AT Sat Dec 1 15:30:23 2007 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ - 10 0.5219837789E+04 -0.1380204373E+02 0.10293E-02 0.15196E-07 234572.48 - 20 0.5219841828E+04 -0.1392989391E+02 0.63513E-03 0.11402E-07 122871.30 - 30 0.5219841840E+04 -0.1402342325E+02 0.46810E-03 0.85702E-08 83235.40 - 40 0.5219841842E+04 -0.1409357283E+02 0.36106E-03 0.64412E-08 62934.08 - 50 0.5219841850E+04 -0.1414752811E+02 0.28729E-03 0.48264E-08 50594.07 - 60 0.5219841860E+04 -0.1418978925E+02 0.23397E-03 0.35976E-08 42299.96 - 70 0.5219841870E+04 -0.1422334532E+02 0.19408E-03 0.26630E-08 36342.22 - 80 0.5219841879E+04 -0.1425027013E+02 0.16342E-03 0.19552E-08 31855.52 - 90 0.5219841886E+04 -0.1427205131E+02 0.13936E-03 0.14233E-08 28354.92 - 100 0.5219841892E+04 -0.1428978475E+02 0.12018E-03 0.10282E-08 25547.50 + 10 0.5221628875E+04 -0.1381623009E+02 0.17216E-02 0.19051E-07 234530.62 + 20 0.5221628483E+04 -0.1397465315E+02 0.91620E-03 0.13487E-07 122849.37 + 30 0.5221628426E+04 -0.1407510918E+02 0.59953E-03 0.97612E-08 83220.54 + 40 0.5221628432E+04 -0.1414488821E+02 0.43034E-03 0.71169E-08 62922.85 + 50 0.5221628452E+04 -0.1419572721E+02 0.32617E-03 0.51935E-08 50585.04 + 60 0.5221628473E+04 -0.1423389127E+02 0.25645E-03 0.37787E-08 42292.41 + 70 0.5221628493E+04 -0.1426313234E+02 0.20714E-03 0.27343E-08 36335.73 + 80 0.5221628509E+04 -0.1428586801E+02 0.17088E-03 0.19648E-08 31849.84 + 90 0.5221628523E+04 -0.1430373839E+02 0.14345E-03 0.14019E-08 28349.86 + 100 0.5221628534E+04 -0.1431789982E+02 0.12229E-03 0.99525E-09 25542.94 *** arived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Tue Feb 15 12:23:48 2005 <<< + >>> ITERATION ENDED AT Sat Dec 1 15:30:32 2007 <<< Elapsed time of simulation was 12.094 fs @@ -3142,79 +3284,79 @@ Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) ============= summary of results ================= final position of ions: - 1 Si ( -0.01943 1.20906 -0.00002 ) - atomic mass= 28.000 - 2 C ( 1.38204 -1.44328 0.00003 ) - atomic mass= 12.000 - 3 C ( -1.33672 -1.37787 0.00002 ) - atomic mass= 12.000 - G.C. ( 0.00863 -0.53736 0.00001 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( -0.01927 1.21085 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.38719 -1.43887 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.34223 -1.38643 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00856 -0.53815 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 C ( 0.00000 0.00000 0.00000 ) - 3 C ( 0.00000 0.00000 0.00000 ) - G.C. ( 0.00000 0.00000 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 C ( 0.00000 0.00000 0.00000 ) + 3 C ( 0.00000 0.00000 0.00000 ) + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) - total energy : -0.1428978475E+02 ( -0.47633E+01/ion) - total orbital energy: -0.4232868829E+01 ( -0.70548E+00/electron) - hartree energy : 0.1801444848E+02 ( 0.30024E+01/electron) - exc-corr energy : -0.4358331254E+01 ( -0.72639E+00/electron) - ion-ion energy : 0.6619401128E+01 ( 0.22065E+01/ion) + total energy : -0.1431789982E+02 ( -0.47726E+01/ion) + total orbital energy: -0.4371170514E+01 ( -0.72853E+00/electron) + hartree energy : 0.1785369235E+02 ( 0.29756E+01/electron) + exc-corr energy : -0.4338093058E+01 ( -0.72302E+00/electron) + ion-ion energy : 0.6575251379E+01 ( 0.21918E+01/ion) - Kinetic energy (elc) : 0.1201802844E-03 ( 0.20030E-04/elc) - Kinetic energy (ion) : 0.1028243275E-08 ( 0.34275E-09/ion) - thermostat energy (elc) : 0.1331692859E+01 ( 0.22195E+00/elc) - thermostat energy (ion) : 0.5232799864E+04 ( 0.17443E+04/ion) + Kinetic energy (elc) : 0.1222880682E-03 ( 0.20381E-04/elc) + Kinetic energy (ion) : 0.9952495270E-09 ( 0.33175E-09/ion) + thermostat energy (elc) : 0.1395810007E+01 ( 0.23264E+00/elc) + thermostat energy (ion) : 0.5234550502E+04 ( 0.17449E+04/ion) - final kinetic energy: 0.12018E-03 (psi) 0.10282E-08 (ion) - 0.17804E-29 (c.o.m.) + final kinetic energy: 0.12229E-03 (psi) 0.99525E-09 (ion) + 0.34913E-29 (c.o.m.) Temperature : 0.0 K (elc) - Temperature : 25547.5 K (ion) + Temperature : 25542.9 K (ion) : 0.0 K (c.o.m.) - Eaverage : -0.1412772377E+02 - Evariance : 0.3056820095E-01 - Cv - f*kb/(2*nion) : 0.4929837221E-05 + Eaverage : -0.1413410783E+02 + Evariance : 0.3104081426E-01 + Cv - f*kb/(2*nion) : 0.5007844563E-05 orbital energies: - -0.1371017E+00 ( -3.731eV) - -0.2173912E+00 ( -5.916eV) - -0.2655604E+00 ( -7.226eV) - -0.3475819E+00 ( -9.458eV) - -0.4031011E+00 ( -10.969eV) - -0.7456981E+00 ( -20.292eV) + -0.1472118E+00 ( -4.006eV) + -0.2279619E+00 ( -6.203eV) + -0.2784235E+00 ( -7.576eV) + -0.3576635E+00 ( -9.733eV) + -0.4164211E+00 ( -11.331eV) + -0.7579036E+00 ( -20.624eV) - Total PSPW energy : -0.1428978475E+02 + Total PSPW energy : -0.1431789982E+02 === Spin Contamination === - = 0.00000000000000D+000 - = 0.00000000000000D+000 + = 0.000000000000000E+000 + = 0.000000000000000E+000 == Center of Charge == -spin up ( -0.0145, -0.4612, 0.0000 ) -spin down ( -0.0145, -0.4612, 0.0000 ) - total ( -0.0145, -0.4612, 0.0000 ) -ionic ( 0.0086, -0.5374, 0.0000 ) -crystal ( 0.0163, 0.2009, 0.0000 ) +spin up ( -0.0130, -0.4733, 0.0000 ) +spin down ( -0.0130, -0.4733, 0.0000 ) + total ( -0.0130, -0.4733, 0.0000 ) +ionic ( 0.0086, -0.5382, 0.0000 ) +crystal ( 0.0163, 0.2001, 0.0000 ) == Crystal Dipole == -mu = ( 0.3697, 7.9449, 0.0000 ) au -|mu| = 7.9535 au, 20.2147 Debye +mu = ( 0.3508, 8.0814, 0.0000 ) au +|mu| = 8.0890 au, 20.5589 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.2774, -0.9144, 0.0000 ) au -|mu| = 0.9555 au, 2.4285 Debye +mu = ( 0.2584, -0.7779, 0.0000 ) au +|mu| = 0.8198 au, 2.0835 Debye output psi filename:./sic2.01.elc @@ -3225,17 +3367,19 @@ mu = ( 0.2774, -0.9144, 0.0000 ) au frames used: 50 natoms: 3 - delr: 1.00000000000000D-002 + delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - g(r) filename: ./PAIR_DISTRIBUTION + + g(r) filename: + ./PAIR_DISTRIBUTION - + ===== Calculating velocity auto correlation ==== @@ -3248,46 +3392,61 @@ mu = ( 0.2774, -0.9144, 0.0000 ) au Max time (au) : 2450.00000000000 frequency interval (cm-1): 551.952955548287 Max frequency (cm-1) : 13798.8238887072 - MOTION filename: ./MOTION + MOTION filename: + ./SiC2-MD.ion_motion - - filename: ./VEL_CORRELATION + + filename: + ./VEL_CORRELATION - - s(k) filename: ./POWER_SPECTRUM + + s(k) filename: + ./POWER_SPECTRUM - + ----------------- cputime in seconds - prologue : 1.00390599993989 - main loop : 7.21679700003006 - epilogue : 9.64120000135154D-002 - total : 8.31711499998346 - cputime/step: 7.21679700003006D-002 + prologue : 0.573163032531738 + main loop : 9.15753602981567 + epilogue : 0.177674055099487 + total : 9.90837311744690 + cputime/step: 9.157536029815674E-002 - ------------------------------- - Time spent doing: - FFTs : 2.17156700615305 - dot products : 1.09750198933762 - orthonormalization : 0.320610000169836 - exchange correlation : 0.511259999824688 - local pseudopotentials : 0.167035000515170 - non-local pseudopotentials : 2.06921200023498 - hartree potentials : 9.01799963321537D-003 - structure factors : 0.571908999118023 - masking and packing : 0.566850999486633 - total energy evalulation : 3.63559998804703D-002 - density : 1.50254700041842 - allocate and deallocate : 2.34709994401783D-002 - - >>> JOB COMPLETED AT Tue Feb 15 12:23:48 2005 <<< - Task times cpu: 8.2s wall: 8.3s + +Time spent doing total step + FFTs : 0.392026E+00 0.392026E-02 + dot products : 0.137840E+01 0.137840E-01 + geodesic : 0.367477E-01 0.367477E-03 + ffm_dgemm : 0.294612E+00 0.294612E-02 + fmf_dgemm : 0.535269E-01 0.535269E-03 + m_diagonalize : 0.175953E-03 0.175953E-05 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.473446E+00 0.473446E-02 + local pseudopotentials : 0.127602E+00 0.127602E-02 + non-local pseudopotentials : 0.218304E+01 0.218304E-01 + hartree potentials : 0.977755E-02 0.977755E-04 + ion-ion interaction : 0.174075E+00 0.174075E-02 + structure factors : 0.407738E+00 0.407738E-02 + phase factors : 0.244045E-02 0.244045E-04 + masking and packing : 0.493113E+00 0.493113E-02 + queue fft : 0.253197E+01 0.253197E-01 + queue fft (serial) : 0.163379E+01 0.163379E-01 + queue fft (message passing): 0.687076E+00 0.687076E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + >>> JOB COMPLETED AT Sat Dec 1 15:30:32 2007 <<< + + Task times cpu: 7.8s wall: 9.9s NWChem Input Module @@ -3321,7 +3480,7 @@ Max memory consumed for GA by this process: 0 bytes High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, + Version 5.1" (2007), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. @@ -3332,24 +3491,25 @@ Max memory consumed for GA by this process: 0 bytes obtained with NWChem: E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, K. Kowalski, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, + K. Kowalski, S. Hirata, M. Valiev, D. Wang, M. T. Hackler, + Y. Zhao, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, A. A. Auer, 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, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, - H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, + D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, + and Z. Zhang, "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), + Version 5.1" (2007), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. - Total times cpu: 91.6s wall: 92.5s + Total times cpu: 87.2s wall: 101.0s MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3358,8 +3518,8 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 114 24 + maximum number of blocks 172 20 current total bytes 0 0 - maximum total bytes 12222988 2093740 - maximum total K-bytes 12223 2094 - maximum total M-bytes 13 3 + maximum total bytes 9659196 1971792 + maximum total K-bytes 9660 1972 + maximum total M-bytes 10 2 diff --git a/QA/tests/pspw_md/pspw_md.out.pre51 b/QA/tests/pspw_md/pspw_md.out.pre51 new file mode 100644 index 0000000000..386d1ed264 --- /dev/null +++ b/QA/tests/pspw_md/pspw_md.out.pre51 @@ -0,0 +1,3365 @@ + argument 1 = ../pspw_md.nw + + + + + Northwest Computational Chemistry Package (NWChem) 4.7 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, + 1999, 2000, 2001, 2002, 2003, 2004 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = seattle-1 + program = ../../../../bin/LINUX/nwchem + date = Tue Feb 15 12:22:15 2005 + + compiled = Tue Feb 15 11:28:39 PST 2005 + source = /home2/bylaska/nwchem-releases/nwchem-4.7 + nwchem branch = 4.7 + input = ../pspw_md.nw + prefix = SiC2-MD. + data base = ./SiC2-MD.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 3538945 doubles = 27.0 Mbytes + stack = 1572865 doubles = 12.0 Mbytes + global = 5111819 doubles = 39.0 Mbytes (within heap+stack) + total = 5111810 doubles = 39.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + SiC2-MD + ------- + + ------ + auto-z + ------ + + + 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 0.00000000 0.92307692 0.00000000 + 2 C 6.0000 1.24000000 -1.07692308 0.00000000 + 3 C 6.0000 -1.24000000 -1.07692308 0.00000000 + + Atomic Mass + ----------- + + Si 28.000000 + C 12.000000 + + + Effective nuclear repulsion energy (a.u.) 85.9079551361 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.24527 + 2 Stretch 1 3 1.24527 + 3 Stretch 2 3 1.31236 + 4 Bend 1 2 3 58.20109 + 5 Bend 1 3 2 58.20109 + 6 Bend 2 1 3 63.59783 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 C | 1 Si | 2.35321 | 2.35321 + 3 C | 1 Si | 2.35321 | 2.35321 + 3 C | 2 C | 2.48000 | 2.48000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 Si | 3 C | 63.60 + 2 C | 1 Si | 3 C | 63.60 + 3 C | 1 Si | 2 C | 63.60 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + >>>> PSPW Serial Module - 1d pseudopotential solver <<<< +All electron atom solver + +Atom name: C +Zcharge : 6.000000e+00 +Amass : 1.200000e+01 +Ncore : 1 +Nvalence : 2 + : restricted calculation + +------ Solver information ------ +solver type : Pauli +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +Solver iterations: 22 + +------- Grid information ------- +Zcharge : 6.000000e+00 +amesh : 1.005000e+00 +R_max : 4.467913e+01 +Ngrid : 2785 +------------------------------------------------------------ +n l population Eigenvalue Outer Peak +1 s 2.00 -9.952135e+00 1.743589e-01 +2 s 2.00 -5.012954e-01 1.213506e+00 +2 p 2.00 -1.990710e-01 1.189537e+00 +------------------------------------------------------------ +electronic charge = -6.000000e+00 +electronic core charge = -2.000000e+00 +total atom charge = -9.359289e-13 + +Total E = -3.744197e+01 + +E_Hartree = 1.763555e+01 + = 3.527111e+01 + +E_exchange = -4.358252e+00 + = -5.811003e+00 + +E_correlation = -3.729106e-01 + = -4.187471e-01 + + +Hamann pseudopotential check + +l rcore rmatch E in E psp norm test slope test +0 0.800000 1.978409 -0.501295 -0.501295 1.000000 1.000007 +1 0.850000 2.175060 -0.199071 -0.199071 1.000000 1.000008 +2 0.850000 2.121490 -0.199071 -0.199071 1.000000 1.000000 + + +PSP solver information + +Atom name: C +Zcharge : 4.000000e+00 +Nvalence : 3 + : restricted calculation + +------ Solver information ------ +solver type : Hamann +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +---------------------------------------------------------------------------- +n l population Ecut Rcut Outer Peak +1 s 2.00 -5.012954e-01 8.000000e-01 1.225672e+00 +2 p 2.00 -1.990710e-01 8.500000e-01 1.050089e+00 +3 d 0.00 -1.990710e-01 8.500000e-01 4.467913e+01 +---------------------------------------------------------------------------- +Pseudopotential ion charge = 4.000000 +Pseudopotential electronic charge= -4.000000 +Pseudopotential atom charge = -0.000000 + +Total E = -5.339938e+00 + +E_Hartree = 4.359439e+00 + = 8.718878e+00 + +E_exchange = -1.176866e+00 + = -1.569155e+00 + +E_correlation = -1.935145e-01 + = -2.214593e-01 + +Outputing pseudowavefunctions: ./C.psw.plt +Outputing pseudopotentials: ./C.psp.plt + Creating datafile for Kleinman-Bylander input: ./C.psp + + Appending pseudopotentials: s thru d + + Appending pseudowavefunctions: s thru d +Outputing all-electron wavefunctions: ./C.1s ./C.2s ./C.2p ./C.3d +Outputing atom density: ./C.dns.plt +Outputing core density: ./C.cdns.plt +Outputing core density gradient: ./C.cddns.plt +Outputing semicore density: ./C.sdns.plt +Outputing semicore density gradient: ./C.sddns.plt +Outputing all-electron potential(non-screened): ./C.pot.plt + >>> JOB COMPLETED AT Tue Feb 15 12:22:16 2005 <<< + >>>> PSPW Serial Module - 1d pseudopotential solver <<<< +All electron atom solver + +Atom name: Si +Zcharge : 1.400000e+01 +Amass : 2.800000e+01 +Ncore : 3 +Nvalence : 2 + : restricted calculation + +------ Solver information ------ +solver type : Pauli +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +Solver iterations: 24 + +------- Grid information ------- +Zcharge : 1.400000e+01 +amesh : 1.005000e+00 +R_max : 4.470524e+01 +Ngrid : 2955 +------------------------------------------------------------ +n l population Eigenvalue Outer Peak +1 s 2.00 -6.535740e+01 7.252218e-02 +2 s 2.00 -5.098976e+00 4.545499e-01 +2 p 6.00 -3.513807e+00 3.855685e-01 +3 s 2.00 -3.998215e-01 1.765023e+00 +3 p 2.00 -1.529635e-01 2.144010e+00 +------------------------------------------------------------ +electronic charge = -1.400000e+01 +electronic core charge = -1.000000e+01 +total atom charge = 1.399818e-13 + +Total E = -2.888262e+02 + +E_Hartree = 1.320216e+02 + = 2.640433e+02 + +E_exchange = -1.854621e+01 + = -2.472829e+01 + +E_correlation = -1.054685e+00 + = -1.169188e+00 + + +Hamann pseudopotential check + +l rcore rmatch E in E psp norm test slope test +0 1.059014 2.710389 -0.399821 -0.399821 1.000000 1.000005 +1 1.286406 3.460738 -0.152964 -0.152964 1.000000 1.000004 +2 1.286406 3.211277 -0.152964 -0.152964 1.000000 1.000000 + + +PSP solver information + +Atom name: Si +Zcharge : 4.000000e+00 +Nvalence : 3 + : restricted calculation + +------ Solver information ------ +solver type : Hamann +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +---------------------------------------------------------------------------- +n l population Ecut Rcut Outer Peak +1 s 2.00 -3.998215e-01 1.059014e+00 1.773848e+00 +2 p 2.00 -1.529635e-01 1.286406e+00 2.144010e+00 +3 d 0.00 -1.529635e-01 1.286406e+00 4.470524e+01 +---------------------------------------------------------------------------- +Pseudopotential ion charge = 4.000000 +Pseudopotential electronic charge= -4.000000 +Pseudopotential atom charge = -0.000000 + +Total E = -3.749888e+00 + +E_Hartree = 2.936877e+00 + = 5.873754e+00 + +E_exchange = -8.005235e-01 + = -1.067365e+00 + +E_correlation = -1.635775e-01 + = -1.892953e-01 + +Outputing pseudowavefunctions: ./Si.psw.plt +Outputing pseudopotentials: ./Si.psp.plt + Creating datafile for Kleinman-Bylander input: ./Si.psp + + Appending pseudopotentials: s thru d + + Appending pseudowavefunctions: s thru d +Outputing all-electron wavefunctions: ./Si.1s ./Si.2s ./Si.2p ./Si.3s ./Si.3p ./Si.3d +Outputing atom density: ./Si.dns.plt +Outputing core density: ./Si.cdns.plt +Outputing core density gradient: ./Si.cddns.plt +Outputing semicore density: ./Si.sdns.plt +Outputing semicore density gradient: ./Si.sddns.plt +Outputing all-electron potential(non-screened): ./Si.pot.plt + >>> JOB COMPLETED AT Tue Feb 15 12:22:17 2005 <<< + +== C.psp expansion coefficients == + +ATOM S P D F +C : 0.68658E+00 -0.40340E-02 + + + +== Si.psp expansion coefficients == + +ATOM S P D F +Si : 0.21389E+00 -0.31100E-03 + + + >>>> PSPW parallel Module - psp_formatter <<<< + + Formatting rtdb psp inputblock: kbppa + 1 of 1 + + ******************************************** + * * + * KBPPV3 - Pseudopotential Formatter * + * * + * version last updated 4/15/99 * + * * + * This code was written by Eric J. Bylaska * + * and was based upon algorithms and code * + * developed by the group of * + * Prof. John H. Weare * + ******************************************** + >>> JOB STARTED AT Tue Feb 15 12:22:18 2005 <<< + + Pseudpotential Data + ------------------- + atom :C + charge : 4.00000000000000 + mass no. : 12.0000000000000 + highest angular component : 2 + highest angular component used : 2 + local potential used : 0 + cutoffs: 0.800 0.850 0.850 + + Simulation Cell + --------------- + boundry: periodic + ngrid : 24 24 24 + unita : 20.000 0.000 0.000 + 0.000 20.000 0.000 + 0.000 0.000 20.000 + + >>> JOB COMPLETED AT Tue Feb 15 12:22:18 2005 <<< + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + >>>> PSPW parallel Module - psp_formatter <<<< + + Formatting rtdb psp inputblock: kbppa + 1 of 2 + + ******************************************** + * * + * KBPPV3 - Pseudopotential Formatter * + * * + * version last updated 4/15/99 * + * * + * This code was written by Eric J. Bylaska * + * and was based upon algorithms and code * + * developed by the group of * + * Prof. John H. Weare * + ******************************************** + >>> JOB STARTED AT Tue Feb 15 12:22:19 2005 <<< + + Pseudpotential Data + ------------------- + atom :C + charge : 4.00000000000000 + mass no. : 12.0000000000000 + highest angular component : 2 + highest angular component used : 2 + local potential used : 0 + cutoffs: 0.800 0.850 0.850 + + Simulation Cell + --------------- + boundry: periodic + ngrid : 24 24 24 + unita : 20.000 0.000 0.000 + 0.000 20.000 0.000 + 0.000 0.000 20.000 + + >>> JOB COMPLETED AT Tue Feb 15 12:22:19 2005 <<< + + Formatting rtdb psp inputblock: kbppb + 2 of 2 + + ******************************************** + * * + * KBPPV3 - Pseudopotential Formatter * + * * + * version last updated 4/15/99 * + * * + * This code was written by Eric J. Bylaska * + * and was based upon algorithms and code * + * developed by the group of * + * Prof. John H. Weare * + ******************************************** + >>> JOB STARTED AT Tue Feb 15 12:22:20 2005 <<< + + Pseudpotential Data + ------------------- + atom :Si + charge : 4.00000000000000 + mass no. : 28.0000000000000 + highest angular component : 2 + highest angular component used : 2 + local potential used : 2 + cutoffs: 1.059 1.286 1.286 + + Simulation Cell + --------------- + boundry: periodic + ngrid : 24 24 24 + unita : 20.000 0.000 0.000 + 0.000 20.000 0.000 + 0.000 0.000 20.000 + + >>> JOB COMPLETED AT Tue Feb 15 12:22:20 2005 <<< + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Serial Module - wavefunction_initializer <<<< + writing - ( 0 0 0 : 0) + writing - ( 0 1 0 : -1) + writing - ( 1 23 0 : -1) + writing - ( 1 1 1 : -1) + writing - ( 1 23 23 : 1) + writing - ( 0 2 0 : -1) + JOB HAS BEEN COMPLETED. CODE= 0 + >>> JOB COMPLETED AT Tue Feb 15 12:22:20 2005 <<< + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - steepest_descent <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ steepest descent minimization ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 15 12:22:20 2005 <<< + ================ PSPW input data =================== + + input psi filename:./sic2.00.elc + + number of processors used: 1 + parallel mapping : slab + + options: + ionic motion = no + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + 2: C core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + total charge= 0.000 + + atomic composition: + Si: 1 C : 2 + + initial position of ions: + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6 down= 6 (fourier space) + number of orbitals : spin up= 6 down= 6 (fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + time step= 51.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) + + + + ================ iteration ========================= + >>> ITERATION STARTED AT Tue Feb 15 12:22:21 2005 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.3625376276E+01 -0.69988E-02 0.93852E-01 0.00000E+00 + 20 -0.1089596999E+02 -0.14036E-01 0.19656E-01 0.00000E+00 + 30 -0.1242327011E+02 -0.29485E-02 0.46417E-02 0.00000E+00 + 40 -0.1286486033E+02 -0.85249E-03 0.20865E-02 0.00000E+00 + 50 -0.1308207257E+02 -0.41933E-03 0.17357E-02 0.00000E+00 + 60 -0.1323363172E+02 -0.29259E-03 0.17732E-02 0.00000E+00 + 70 -0.1335300951E+02 -0.23046E-03 0.15810E-02 0.00000E+00 + 80 -0.1344645806E+02 -0.18040E-03 0.12537E-02 0.00000E+00 + 90 -0.1351717722E+02 -0.13652E-03 0.92810E-03 0.00000E+00 + 100 -0.1356964194E+02 -0.10128E-03 0.66819E-03 0.00000E+00 + *** arived at the Maximum iiteration. terminated. + >>> ITERATION ENDED AT Tue Feb 15 12:22:26 2005 <<< + + + + ============= summary of results ================= + final position of ions: + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -0.1356964194E+02 ( -0.45232E+01/ion) + total orbital energy: -0.6046953232E+01 ( -0.10078E+01/electron) + hartree energy : 0.1880701527E+02 ( 0.31345E+01/electron) + exc-corr energy : -0.4472175356E+01 ( -0.74536E+00/electron) + ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) + + K.S. kinetic energy : 0.8930445135E+01 ( 0.14884E+01/electron) + K.S. V_l energy : -0.4635992330E+02 ( -0.77267E+01/electron) + K.S. V_nl energy : -0.3835274619E+00 ( -0.63921E-01/electron) + K.S. V_Hart energy : 0.3761403054E+02 ( 0.62690E+01/electron) + K.S. V_xc energy : -0.5847978151E+01 ( -0.97466E+00/electron) + Virial Coefficient : -0.1677116666E+01 + + orbital energies: + -0.1508749E+00 ( -4.106eV) + -0.3406742E+00 ( -9.270eV) + -0.4797043E+00 ( -13.054eV) + -0.4935420E+00 ( -13.430eV) + -0.5777698E+00 ( -15.722eV) + -0.9809115E+00 ( -26.692eV) + + Total PSPW energy : -0.1356964194E+02 + + +=== Spin Contamination === + + = 0.00000000000000D+000 + = 0.00000000000000D+000 + + + +== Center of Charge == + +spin up ( -0.0442, -0.3871, 0.0217 ) +spin down ( -0.0442, -0.3871, 0.0217 ) + total ( -0.0442, -0.3871, 0.0217 ) +ionic ( 0.0000, -0.4103, 0.0000 ) +crystal ( 0.0000, 0.0788, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.5308, 5.5913, -0.2609 ) au +|mu| = 5.6225 au, 14.2902 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.5308, -0.2774, -0.2609 ) au +|mu| = 0.6533 au, 1.6604 Debye + + Generated formatted atomic orbitals, filename: ./Si.aorb + + + Generated formatted atomic orbitals, filename: ./C.aorb + + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Feb 15 12:22 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 3 + +Si 0.000000 0.488471 0.000000 +C 0.656179 -0.569883 0.000000 +C -0.656179 -0.569883 0.000000 + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.51730E+00 E=-0.15087E+00 ( -4.106eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05356 -0.23143 + px py pz + 1 Si 1 0.42054 -0.20980 0.60307 0.11327 + s + 2 C 0 0.01322 -0.11499 + px py pz + 2 C 1 0.25049 0.03635 -0.43272 -0.24885 + s + 3 C 0 0.02792 0.16710 + px py pz + 3 C 1 0.23427 0.35730 0.27212 0.18042 + + +=== DISTRIBUTION === + + 1(Si) 0.4741 2(C ) 0.2637 3(C ) 0.2622 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0947 0.9053 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.89583E+00 E=-0.34067E+00 ( -9.270eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.04209 -0.20516 + px py pz + 1 Si 1 0.03218 -0.01627 -0.17864 0.00115 + s + 2 C 0 0.16712 -0.40880 + px py pz + 2 C 1 0.34035 0.40452 -0.41582 -0.06170 + s + 3 C 0 0.14213 -0.37700 + px py pz + 3 C 1 0.27613 -0.36974 -0.37324 0.01064 + + +=== DISTRIBUTION === + + 1(Si) 0.0743 2(C ) 0.5075 3(C ) 0.4183 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3513 0.6487 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16672E+01 E=-0.47970E+00 ( -13.054eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.06768 0.26016 + px py pz + 1 Si 1 0.23198 0.00891 -0.17081 -0.45025 + s + 2 C 0 0.00001 0.00358 + px py pz + 2 C 1 0.33130 -0.12385 -0.28538 -0.48427 + s + 3 C 0 0.00000 0.00057 + px py pz + 3 C 1 0.36903 0.12005 -0.31290 -0.50667 + + +=== DISTRIBUTION === + + 1(Si) 0.2997 2(C ) 0.3313 3(C ) 0.3690 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0677 0.9323 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.16255E+01 E=-0.49354E+00 ( -13.430eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.14372 0.37910 + px py pz + 1 Si 1 0.16933 0.00654 -0.25746 0.32094 + s + 2 C 0 0.00004 -0.00643 + px py pz + 2 C 1 0.32935 -0.15979 -0.42684 0.34874 + s + 3 C 0 0.00015 -0.01207 + px py pz + 3 C 1 0.35742 0.15145 -0.45810 0.35302 + + +=== DISTRIBUTION === + + 1(Si) 0.3130 2(C ) 0.3294 3(C ) 0.3576 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1439 0.8561 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15477E+01 E=-0.57777E+00 ( -15.722eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00034 -0.01841 + px py pz + 1 Si 1 0.38673 0.62186 0.00392 0.00155 + s + 2 C 0 0.14679 -0.38313 + px py pz + 2 C 1 0.15766 0.35584 0.17613 0.00371 + s + 3 C 0 0.13800 0.37148 + px py pz + 3 C 1 0.17049 0.38149 -0.15796 0.00237 + + +=== DISTRIBUTION === + + 1(Si) 0.3871 2(C ) 0.3044 3(C ) 0.3085 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2851 0.7149 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25461E+01 E=-0.98091E+00 ( -26.692eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.18083 -0.42524 + px py pz + 1 Si 1 0.12635 -0.00590 -0.35541 -0.00094 + s + 2 C 0 0.22671 -0.47614 + px py pz + 2 C 1 0.11685 -0.32394 0.10911 0.00207 + s + 3 C 0 0.23685 -0.48667 + px py pz + 3 C 1 0.11241 0.31641 0.11089 0.00097 + + +=== DISTRIBUTION === + + 1(Si) 0.3072 2(C ) 0.3436 3(C ) 0.3493 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.6444 0.3556 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 Si UP 1.85532 0.48822 1.36710 + 1 Si DOWN 1.85532 0.48822 1.36710 + 2 C UP 2.07989 0.55389 1.52599 + 2 C DOWN 2.07989 0.55389 1.52599 + 3 C UP 2.06479 0.54504 1.51975 + 3 C DOWN 2.06479 0.54504 1.51975 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 26.45% 73.55% 0.00% 0.00% + UP 26.45% 73.55% 0.00% 0.00% + TOTAL 26.45% 73.55% 0.00% 0.00% + + output psi filename:./sic2.00.elc + + ----------------- + cputime in seconds + prologue : 0.930101000005379 + main loop : 5.21834299992770 + epilogue : 2.63456999999471 + total : 8.78301399992779 + cputime/step: 5.21834299992770D-002 + + ------------------------------- + Time spent doing: + FFTs : 2.13133600191213 + dot products : 0.668988001649268 + orthonormalization : 0.302528000320308 + exchange correlation : 0.508045999566093 + local pseudopotentials : 0.130023000296205 + non-local pseudopotentials : 1.12625500001013 + hartree potentials : 1.35010001249611D-002 + structure factors : 8.36839990224689D-002 + masking and packing : 0.406251996406354 + total energy evaluation : 0.152842999785207 + density : 1.45193199999630 + allocate and deallocate : 2.12160003138706D-002 + Hpsi and update : 2.61015100043733 + + >>> JOB COMPLETED AT Tue Feb 15 12:22:29 2005 <<< + + Task times cpu: 8.7s wall: 8.8s + + + NWChem Input Module + ------------------- + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 15 12:22:29 2005 <<< + ================ input data ======================== + + input psi filename:./sic2.00.elc + + number of processors used: 1 + parallel mapping : slab + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si core charge: 4.0 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: C core charge: 4.0 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + + total charge: 0.000 + + atomic composition: + Si: 1 C : 2 + + number of active electrons: spin up= 6 down= 6 (fourier space) + number of active orbitals : spin up= 6 down= 6 (fourier space) + + supercell: + cell_name: small + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-11 (energy) 0.100E-08 (density) + + + + + +== Energy Calculation == + + + ====== Grassmann conjugate gradient iteration ====== + >>> ITERATION STARTED AT Tue Feb 15 12:22:30 2005 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 25 -0.1374159877E+02 -0.46056E-04 0.26389E-05 + 50 -0.1374175929E+02 -0.47411E-06 0.43479E-07 + 75 -0.1374176139E+02 -0.86914E-08 0.68899E-09 + 100 -0.1374176143E+02 -0.16553E-09 0.13029E-10 + 125 -0.1374176143E+02 -0.41211E-11 0.33066E-12 + 150 -0.1374176143E+02 -0.93436E-12 0.40354E-13 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Feb 15 12:23:04 2005 <<< + + +== Summary Of Results == + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1374176143E+02 ( -0.45806E+01/ion) + total orbital energy: -0.5436114757E+01 ( -0.90602E+00/electron) + hartree energy : 0.1962419409E+02 ( 0.32707E+01/electron) + exc-corr energy : -0.4584145067E+01 ( -0.76402E+00/electron) + ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) + + K.S. kinetic energy : 0.8992200524E+01 ( 0.14987E+01/electron) + K.S. V_l energy : -0.4733131492E+02 ( -0.78886E+01/electron) + K.S. V_nl energy : -0.3512198273E+00 ( -0.58537E-01/electron) + K.S. V_Hart energy : 0.3924838817E+02 ( 0.65414E+01/electron) + K.S. V_xc energy : -0.5994168711E+01 ( -0.99903E+00/electron) + Virial Coefficient : -0.1604536647E+01 + + orbital energies: + -0.1534737E+00 ( -4.176eV) + -0.3010816E+00 ( -8.193eV) + -0.4088121E+00 ( -11.124eV) + -0.4248177E+00 ( -11.560eV) + -0.5104152E+00 ( -13.889eV) + -0.9194570E+00 ( -25.020eV) + + Total PSPW energy : -0.1374176143E+02 + + +=== Spin Contamination === + + = 0.00000000000000D+000 + = 0.00000000000000D+000 + + + +== Center of Charge == + +spin up ( -0.0186, -0.3644, 0.0000 ) +spin down ( -0.0186, -0.3644, 0.0000 ) + total ( -0.0186, -0.3644, 0.0000 ) +ionic ( 0.0000, -0.4103, 0.0000 ) +crystal ( 0.0000, 0.0788, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.2231, 5.3188, 0.0000 ) au +|mu| = 5.3235 au, 13.5302 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.2231, -0.5499, 0.0000 ) au +|mu| = 0.5934 au, 1.5083 Debye + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Feb 15 12:23 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 3 + +Si 0.000000 0.488471 0.000000 +C 0.656179 -0.569883 0.000000 +C -0.656179 -0.569883 0.000000 + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.71206E+00 E=-0.15347E+00 ( -4.176eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.21965 0.46867 + px py pz + 1 Si 1 0.50156 0.08471 -0.70312 0.00000 + s + 2 C 0 0.00098 0.03130 + px py pz + 2 C 1 0.13375 0.20169 0.30508 0.00000 + s + 3 C 0 0.00608 -0.07795 + px py pz + 3 C 1 0.13799 -0.37024 -0.03013 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.7212 2(C ) 0.1347 3(C ) 0.1441 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2267 0.7733 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.86538E+00 E=-0.30108E+00 ( -8.193eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05958 -0.24410 + px py pz + 1 Si 1 0.02123 -0.00926 -0.14541 0.00000 + s + 2 C 0 0.15240 -0.39039 + px py pz + 2 C 1 0.29800 0.42673 -0.34045 0.00000 + s + 3 C 0 0.16324 -0.40402 + px py pz + 3 C 1 0.30555 -0.43803 -0.33716 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.0808 2(C ) 0.4504 3(C ) 0.4688 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3752 0.6248 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16130E+01 E=-0.40881E+00 ( -11.124eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.19503 -0.44162 + px py pz + 1 Si 1 0.07560 0.01111 0.27474 0.00000 + s + 2 C 0 0.00002 0.00499 + px py pz + 2 C 1 0.36474 0.19235 0.57248 0.00000 + s + 3 C 0 0.00035 0.01875 + px py pz + 3 C 1 0.36426 -0.17654 0.57714 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.2706 2(C ) 0.3648 3(C ) 0.3646 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1954 0.8046 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.17466E+01 E=-0.42482E+00 ( -11.560eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px py pz + 1 Si 1 0.28308 0.00000 0.00000 0.53205 + s + 2 C 0 0.00000 0.00000 + px py pz + 2 C 1 0.35581 0.00000 0.00000 0.59650 + s + 3 C 0 0.00000 0.00000 + px py pz + 3 C 1 0.36111 0.00000 0.00000 0.60092 + + +=== DISTRIBUTION === + + 1(Si) 0.2831 2(C ) 0.3558 3(C ) 0.3611 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15678E+01 E=-0.51042E+00 ( -13.889eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00002 0.00389 + px py pz + 1 Si 1 0.37714 -0.61407 0.00751 0.00000 + s + 2 C 0 0.15400 0.39243 + px py pz + 2 C 1 0.15910 -0.37431 -0.13783 0.00000 + s + 3 C 0 0.13806 -0.37157 + px py pz + 3 C 1 0.17168 -0.38257 0.15913 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.3772 2(C ) 0.3131 3(C ) 0.3097 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2921 0.7079 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25446E+01 E=-0.91946E+00 ( -25.020eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.17377 -0.41686 + px py pz + 1 Si 1 0.13202 -0.00427 -0.36331 0.00000 + s + 2 C 0 0.23039 -0.47999 + px py pz + 2 C 1 0.11449 -0.32434 0.09640 0.00000 + s + 3 C 0 0.23629 -0.48610 + px py pz + 3 C 1 0.11304 0.32088 0.10037 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.3058 2(C ) 0.3449 3(C ) 0.3493 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.6405 0.3595 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 Si UP 2.03868 0.64805 1.39063 + 1 Si DOWN 2.03868 0.64805 1.39063 + 2 C UP 1.96368 0.53779 1.42589 + 2 C DOWN 1.96368 0.53779 1.42589 + 3 C UP 1.99764 0.54402 1.45362 + 3 C DOWN 1.99764 0.54402 1.45362 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 28.83% 71.17% 0.00% 0.00% + UP 28.83% 71.17% 0.00% 0.00% + TOTAL 28.83% 71.17% 0.00% 0.00% + + output psi filename:./sic2.00.elc + + +== Timing == + +cputime in seconds + prologue : 0.915095E+00 + main loop : 0.343347E+02 + epilogue : 0.720890E-01 + total : 0.353219E+02 + cputime/step: 0.561943E-01 ( 611 evalulations, 135 linesearches) + + +Time spent doing total step + FFTs : 0.130767E+02 0.214021E-01 + dot products : 0.344763E+01 0.564260E-02 + geodesic : 0.425958E+01 0.697149E-02 + exchange correlation : 0.309991E+01 0.507350E-02 + local pseudopotentials : 0.123900E-02 0.202782E-05 + non-local pseudopotentials : 0.638645E+01 0.104525E-01 + hartree potentials : 0.155808E+00 0.255005E-03 + structure factors : 0.189931E+00 0.310853E-03 + masking and packing : 0.252080E+01 0.412569E-02 + + >>> JOB COMPLETED AT Tue Feb 15 12:23:04 2005 <<< + + Task times cpu: 35.2s wall: 35.3s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - steepest_descent <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ steepest descent minimization ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 15 12:23:04 2005 <<< + ================ PSPW input data =================== + + input psi filename:./sic2.00.elc + + number of processors used: 1 + parallel mapping : slab + + options: + ionic motion = no + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + 2: C core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + total charge= 0.000 + + atomic composition: + Si: 1 C : 2 + + initial position of ions: + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6 down= 6 (fourier space) + number of orbitals : spin up= 6 down= 6 (fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + time step= 51.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) + + + + ================ iteration ========================= + >>> ITERATION STARTED AT Tue Feb 15 12:23:05 2005 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1374176143E+02 -0.26528E-01 0.89369E-14 0.00000E+00 + 20 -0.1374176143E+02 -0.88475E-15 0.69148E-14 0.00000E+00 + *** tolerance ok. iteration terminated. + >>> ITERATION ENDED AT Tue Feb 15 12:23:06 2005 <<< + + + + ============= summary of results ================= + final position of ions: + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -0.1374176143E+02 ( -0.45806E+01/ion) + total orbital energy: -0.5436114929E+01 ( -0.90602E+00/electron) + hartree energy : 0.1962419391E+02 ( 0.32707E+01/electron) + exc-corr energy : -0.4584145040E+01 ( -0.76402E+00/electron) + ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) + + K.S. kinetic energy : 0.8992200458E+01 ( 0.14987E+01/electron) + K.S. V_l energy : -0.4733131471E+02 ( -0.78886E+01/electron) + K.S. V_nl energy : -0.3512198197E+00 ( -0.58537E-01/electron) + K.S. V_Hart energy : 0.3924838781E+02 ( 0.65414E+01/electron) + K.S. V_xc energy : -0.5994168675E+01 ( -0.99903E+00/electron) + Virial Coefficient : -0.1604536671E+01 + + orbital energies: + -0.1534737E+00 ( -4.176eV) + -0.3010817E+00 ( -8.193eV) + -0.4088121E+00 ( -11.124eV) + -0.4248177E+00 ( -11.560eV) + -0.5104152E+00 ( -13.889eV) + -0.9194570E+00 ( -25.020eV) + + Total PSPW energy : -0.1374176143E+02 + + +=== Spin Contamination === + + = 0.00000000000000D+000 + = 0.00000000000000D+000 + + + +== Center of Charge == + +spin up ( -0.0186, -0.3644, 0.0000 ) +spin down ( -0.0186, -0.3644, 0.0000 ) + total ( -0.0186, -0.3644, 0.0000 ) +ionic ( 0.0000, -0.4103, 0.0000 ) +crystal ( 0.0000, 0.0788, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.2231, 5.3188, 0.0000 ) au +|mu| = 5.3235 au, 13.5302 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.2231, -0.5499, 0.0000 ) au +|mu| = 0.5934 au, 1.5083 Debye + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Feb 15 12:23 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 3 + +Si 0.000000 0.488471 0.000000 +C 0.656179 -0.569883 0.000000 +C -0.656179 -0.569883 0.000000 + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.71206E+00 E=-0.15347E+00 ( -4.176eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.21965 0.46867 + px py pz + 1 Si 1 0.50156 0.08471 -0.70312 0.00000 + s + 2 C 0 0.00098 0.03130 + px py pz + 2 C 1 0.13375 0.20169 0.30507 0.00000 + s + 3 C 0 0.00608 -0.07795 + px py pz + 3 C 1 0.13799 -0.37024 -0.03013 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.7212 2(C ) 0.1347 3(C ) 0.1441 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2267 0.7733 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.86538E+00 E=-0.30108E+00 ( -8.193eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05958 0.24410 + px py pz + 1 Si 1 0.02123 0.00926 0.14541 0.00000 + s + 2 C 0 0.15240 0.39039 + px py pz + 2 C 1 0.29800 -0.42673 0.34045 0.00000 + s + 3 C 0 0.16324 0.40402 + px py pz + 3 C 1 0.30555 0.43803 0.33716 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.0808 2(C ) 0.4504 3(C ) 0.4688 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3752 0.6248 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16130E+01 E=-0.40881E+00 ( -11.124eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.19503 0.44162 + px py pz + 1 Si 1 0.07560 -0.01111 -0.27474 0.00000 + s + 2 C 0 0.00002 -0.00499 + px py pz + 2 C 1 0.36474 -0.19235 -0.57248 0.00000 + s + 3 C 0 0.00035 -0.01875 + px py pz + 3 C 1 0.36426 0.17654 -0.57714 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.2706 2(C ) 0.3648 3(C ) 0.3646 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1954 0.8046 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.17466E+01 E=-0.42482E+00 ( -11.560eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px py pz + 1 Si 1 0.28308 0.00000 0.00000 0.53205 + s + 2 C 0 0.00000 0.00000 + px py pz + 2 C 1 0.35581 0.00000 0.00000 0.59650 + s + 3 C 0 0.00000 0.00000 + px py pz + 3 C 1 0.36111 0.00000 0.00000 0.60092 + + +=== DISTRIBUTION === + + 1(Si) 0.2831 2(C ) 0.3558 3(C ) 0.3611 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15678E+01 E=-0.51042E+00 ( -13.889eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00002 -0.00389 + px py pz + 1 Si 1 0.37714 0.61407 -0.00751 0.00000 + s + 2 C 0 0.15400 -0.39243 + px py pz + 2 C 1 0.15910 0.37431 0.13783 0.00000 + s + 3 C 0 0.13806 0.37157 + px py pz + 3 C 1 0.17168 0.38257 -0.15913 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.3772 2(C ) 0.3131 3(C ) 0.3097 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2921 0.7079 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25446E+01 E=-0.91946E+00 ( -25.020eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.17377 -0.41686 + px py pz + 1 Si 1 0.13202 -0.00427 -0.36331 0.00000 + s + 2 C 0 0.23039 -0.47999 + px py pz + 2 C 1 0.11449 -0.32434 0.09640 0.00000 + s + 3 C 0 0.23629 -0.48610 + px py pz + 3 C 1 0.11304 0.32088 0.10037 0.00000 + + +=== DISTRIBUTION === + + 1(Si) 0.3058 2(C ) 0.3449 3(C ) 0.3493 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.6405 0.3595 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 Si UP 2.03868 0.64805 1.39063 + 1 Si DOWN 2.03868 0.64805 1.39063 + 2 C UP 1.96368 0.53779 1.42589 + 2 C DOWN 1.96368 0.53779 1.42589 + 3 C UP 1.99764 0.54402 1.45362 + 3 C DOWN 1.99764 0.54402 1.45362 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 28.83% 71.17% 0.00% 0.00% + UP 28.83% 71.17% 0.00% 0.00% + TOTAL 28.83% 71.17% 0.00% 0.00% + + output psi filename:./sic2.00.elc + + ----------------- + cputime in seconds + prologue : 0.924956000060774 + main loop : 1.04270499991253 + epilogue : 0.133071999996901 + total : 2.10073299997021 + cputime/step: 5.21352499956265D-002 + + ------------------------------- + Time spent doing: + FFTs : 0.425990999792703 + dot products : 0.136437998735346 + orthonormalization : 6.03220001794398D-002 + exchange correlation : 0.101595000131056 + local pseudopotentials : 2.60499997530133D-002 + non-local pseudopotentials : 0.225167999509722 + hartree potentials : 2.91700009256601D-003 + structure factors : 3.94060006365180D-002 + masking and packing : 9.41190021112561D-002 + total energy evaluation : 3.04959999630228D-002 + density : 0.290009999531321 + allocate and deallocate : 4.13400027900934D-003 + Hpsi and update : 0.521727999905124 + + >>> JOB COMPLETED AT Tue Feb 15 12:23:06 2005 <<< + + Task times cpu: 2.1s wall: 2.1s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Serial Module - v_wavefunction_initializer <<<< + JOB HAS BEEN COMPLETED. CODE= 0 + >>> JOB COMPLETED AT Tue Feb 15 12:23:06 2005 <<< + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - Car-Parrinello <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ extended Lagrangian molecular ] * + * [ dynamics simulation ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 15 12:23:06 2005 <<< + ================ input data ======================== + + input psi filename:./sic2.00.elc + + input vpsi filename:./sic2.00.velc + + number of processors used: 1 + parallel mapping : slab + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + 2: C core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + total charge= 0.000 + + atomic composition: + Si: 1 C : 2 + + initial position of ions: + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + initial velocity of ions: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 C ( 0.00000 0.00000 0.00000 ) + 3 C ( 0.00000 0.00000 0.00000 ) + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6 down= 6 (fourier space) + number of orbitals : spin up= 6 down= 6 (fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + translation contrained + time step= 5.00 ficticious mass= 500.0 + cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) + initial kinetic energy: 0.00000E+00 (psi) 0.00000E+00 (ion) + 0.00000E+00 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.00000E+00 (ion) + increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) + + Constant Energy Simulation + + + Mulliken analysis output generated + + + + ============ Car-Parrinello iteration ============== + >>> ITERATION STARTED AT Tue Feb 15 12:23:07 2005 <<< + iter. KE+Energy Energy KE_psi KE_ion Temperature + ------------------------------------------------------------------------------------ + 10 -0.1374191809E+02 -0.1389893379E+02 0.77571E-02 0.14926E+00 11836.45 + 20 -0.1374204448E+02 -0.1418187921E+02 0.26694E-01 0.41314E+00 35699.88 + 30 -0.1374202421E+02 -0.1438054366E+02 0.36308E-01 0.60221E+00 59976.33 + 40 -0.1374199326E+02 -0.1447257446E+02 0.40623E-01 0.68996E+00 79086.87 + 50 -0.1374196641E+02 -0.1448791856E+02 0.39781E-01 0.70617E+00 92640.00 + 60 -0.1374193554E+02 -0.1446032147E+02 0.37786E-01 0.68060E+00 101394.00 + 70 -0.1374192680E+02 -0.1442389116E+02 0.33158E-01 0.64881E+00 106770.34 + 80 -0.1374193156E+02 -0.1438958546E+02 0.28967E-01 0.61869E+00 110019.28 + 90 -0.1374192740E+02 -0.1435456726E+02 0.25265E-01 0.58737E+00 111848.12 + 100 -0.1374192309E+02 -0.1432394662E+02 0.25336E-01 0.55669E+00 112656.87 + *** arived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Tue Feb 15 12:23:14 2005 <<< + + + Elapsed time of simulation was 12.094 fs + + + + ============= summary of results ================= + + final position of ions: + 1 Si ( 0.02120 2.36583 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.84596 -2.66433 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.89542 -2.85595 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00942 -1.05148 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + final velocity of ions: + 1 Si ( 0.00008 0.00316 0.00000 ) + 2 C ( 0.00026 -0.00345 0.00000 ) + 3 C ( -0.00044 -0.00392 0.00000 ) + G.C. ( -0.00003 -0.00140 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1432394662E+02 ( -0.47746E+01/ion) + total orbital energy: -0.4010495169E+01 ( -0.66842E+00/electron) + hartree energy : 0.1169202176E+02 ( 0.19487E+01/electron) + exc-corr energy : -0.3700616023E+01 ( -0.61677E+00/electron) + ion-ion energy : 0.2478124658E+00 ( 0.82604E-01/ion) + + Kinetic energy (elc) : 0.2533555620E-01 ( 0.42226E-02/elc) + Kinetic energy (ion) : 0.5566879786E+00 ( 0.18556E+00/ion) + + final kinetic energy: 0.25336E-01 (psi) 0.55669E+00 (ion) + 0.41539E-29 (c.o.m.) + Temperature : 0.4 K (elc) + Temperature : 112656.9 K (ion) + : 0.0 K (c.o.m.) + + Eaverage : -0.1433741617E+02 + Evariance : 0.2850181204E-01 + Cv - f*kb/(2*nion) : 0.2363832073E-06 + + orbital energies: + -0.1764203E+00 ( -4.801eV) + -0.1891919E+00 ( -5.148eV) + -0.2067887E+00 ( -5.627eV) + -0.4160456E+00 ( -11.321eV) + -0.4436907E+00 ( -12.074eV) + -0.5731104E+00 ( -15.595eV) + + Total PSPW energy : -0.1432394662E+02 + + +=== Spin Contamination === + + = 0.00000000000000D+000 + = 0.00000000000000D+000 + + + +== Center of Charge == + +spin up ( 0.0016, -1.1610, 0.0000 ) +spin down ( 0.0016, -1.1610, 0.0000 ) + total ( 0.0016, -1.1610, 0.0000 ) +ionic ( -0.0094, -1.0515, 0.0000 ) +crystal ( -0.0302, -0.0319, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.3811, 13.5490, 0.0000 ) au +|mu| = 13.5543 au, 34.4497 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.1318, 1.3145, 0.0000 ) au +|mu| = 1.3211 au, 3.3576 Debye + + output psi filename:./sic2.01.elc + + output vpsi filename:./sic2.01.velc + + ===== Calculating pair distribution function ==== + + + frames used: 10 + natoms: 3 + delr: 1.00000000000000D-002 + volume: 8000.00000000000 + maxbin: 999 + MOTION filename: ./MOTION + + + + g(r) filename: ./PAIR_DISTRIBUTION + + + + + + ===== Calculating velocity auto correlation ==== + + + frames used: 10 + natoms: 3 + volume: 8000.00000000000 + time interval (au) : 50.0000000000000 + Max time (au) : 450.000000000000 + frequency interval (cm-1): 2759.76477774143 + Max frequency (cm-1) : 13798.8238887072 + MOTION filename: ./MOTION + + + + filename: ./VEL_CORRELATION + + + + s(k) filename: ./POWER_SPECTRUM + + + + + + ----------------- + cputime in seconds + prologue : 1.00642200000584 + main loop : 7.15610299992841 + epilogue : 9.24220000160858D-002 + total : 8.25494699995033 + cputime/step: 7.15610299992841D-002 + + ------------------------------- + Time spent doing: + FFTs : 2.16967499803286 + dot products : 1.05441999912728 + orthonormalization : 0.320884000626393 + exchange correlation : 0.511386000318453 + local pseudopotentials : 0.166976999258623 + non-local pseudopotentials : 2.07001499983016 + hartree potentials : 9.00899886619300D-003 + structure factors : 0.571862000622787 + masking and packing : 0.565854002721608 + total energy evalulation : 3.66350000258535D-002 + density : 1.50104400014970 + allocate and deallocate : 2.37990004243329D-002 + + >>> JOB COMPLETED AT Tue Feb 15 12:23:14 2005 <<< + + Task times cpu: 8.1s wall: 8.3s + + + NWChem Input Module + ------------------- + + + + ------ + auto-z + ------ + + + 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 0.00000000 0.92307692 0.00000000 + 2 C 6.0000 1.24000000 -1.07692308 0.00000000 + 3 C 6.0000 -1.24000000 -1.07692308 0.00000000 + + Atomic Mass + ----------- + + Si 28.000000 + C 12.000000 + + + Effective nuclear repulsion energy (a.u.) 85.9079551361 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.24527 + 2 Stretch 1 3 1.24527 + 3 Stretch 2 3 1.31236 + 4 Bend 1 2 3 58.20109 + 5 Bend 1 3 2 58.20109 + 6 Bend 2 1 3 63.59783 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 C | 1 Si | 2.35321 | 2.35321 + 3 C | 1 Si | 2.35321 | 2.35321 + 3 C | 2 C | 2.48000 | 2.48000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 Si | 3 C | 63.60 + 2 C | 1 Si | 3 C | 63.60 + 3 C | 1 Si | 2 C | 63.60 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + >>>> PSPW Parallel Module - Car-Parrinello <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ extended Lagrangian molecular ] * + * [ dynamics simulation ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 15 12:23:14 2005 <<< + ================ input data ======================== + + input psi filename:./sic2.00.elc + + input vpsi filename:./sic2.00.velc + + number of processors used: 1 + parallel mapping : slab + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + 2: C core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + total charge= 0.000 + + atomic composition: + Si: 1 C : 2 + + initial position of ions: + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + initial velocity of ions: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 C ( 0.00000 0.00000 0.00000 ) + 3 C ( 0.00000 0.00000 0.00000 ) + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6 down= 6 (fourier space) + number of orbitals : spin up= 6 down= 6 (fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + translation contrained + time step= 5.00 ficticious mass= 500.0 + cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) + initial kinetic energy: 0.00000E+00 (psi) 0.00000E+00 (ion) + 0.00000E+00 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.00000E+00 (ion) + increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) + + Nose-Hoover Simulation - thermostat parameters: + Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 + Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 + + + Mulliken analysis output generated + + + + ============ Car-Parrinello iteration ============== + >>> ITERATION STARTED AT Tue Feb 15 12:23:15 2005 <<< + iter. KE+Energy Energy KE_psi KE_ion Temperature + ------------------------------------------------------------------------------------ + 10 -0.1374035461E+02 -0.1379255747E+02 0.64944E-03 0.16747E-02 862.43 + 20 -0.1374044630E+02 -0.1382354419E+02 0.45633E-03 0.13098E-02 596.60 + 30 -0.1374044070E+02 -0.1385181838E+02 0.50998E-03 0.13518E-02 495.61 + 40 -0.1374045178E+02 -0.1387876544E+02 0.52029E-03 0.13039E-02 442.20 + 50 -0.1374044295E+02 -0.1390457754E+02 0.57014E-03 0.13132E-02 409.82 + 60 -0.1374044982E+02 -0.1392947445E+02 0.56681E-03 0.13033E-02 387.59 + 70 -0.1374045323E+02 -0.1395352736E+02 0.48541E-03 0.13165E-02 371.92 + 80 -0.1374044865E+02 -0.1397659398E+02 0.56164E-03 0.13230E-02 360.32 + 90 -0.1374044840E+02 -0.1399889172E+02 0.55153E-03 0.13157E-02 351.27 + 100 -0.1374045403E+02 -0.1402039871E+02 0.52052E-03 0.13241E-02 343.98 + *** arived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Tue Feb 15 12:23:23 2005 <<< + + + Elapsed time of simulation was 12.094 fs + + + + ============= summary of results ================= + + final position of ions: + 1 Si ( 0.00041 1.00001 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.28940 -1.16999 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00018 -0.44445 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + final velocity of ions: + 1 Si ( 0.00000 0.00014 0.00000 ) + 2 C ( 0.00008 -0.00016 0.00000 ) + 3 C ( -0.00009 -0.00018 0.00000 ) + G.C. ( 0.00000 -0.00006 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1402039871E+02 ( -0.46735E+01/ion) + total orbital energy: -0.5304537218E+01 ( -0.88409E+00/electron) + hartree energy : 0.1885919265E+02 ( 0.31432E+01/electron) + exc-corr energy : -0.4477462732E+01 ( -0.74624E+00/electron) + ion-ion energy : 0.8767262217E+01 ( 0.29224E+01/ion) + + Kinetic energy (elc) : 0.5205190288E-03 ( 0.86753E-04/elc) + Kinetic energy (ion) : 0.1324084479E-02 ( 0.44136E-03/ion) + thermostat energy (elc) : -0.3050790621E-03 ( -0.50847E-04/elc) + thermostat energy (ion) : 0.2784051587E+00 ( 0.92802E-01/ion) + + final kinetic energy: 0.52052E-03 (psi) 0.13241E-02 (ion) + 0.10393E-28 (c.o.m.) + Temperature : 0.0 K (elc) + Temperature : 344.0 K (ion) + : 0.0 K (c.o.m.) + + Eaverage : -0.1412521555E+02 + Evariance : 0.6189824973E-01 + Cv - f*kb/(2*nion) : 0.5506494336E-01 + + orbital energies: + -0.1602921E+00 ( -4.362eV) + -0.2952790E+00 ( -8.035eV) + -0.3945562E+00 ( -10.737eV) + -0.3994723E+00 ( -10.870eV) + -0.5050913E+00 ( -13.744eV) + -0.8975778E+00 ( -24.425eV) + + Total PSPW energy : -0.1402039871E+02 + + +=== Spin Contamination === + + = 0.00000000000000D+000 + = 0.00000000000000D+000 + + + +== Center of Charge == + +spin up ( -0.0155, -0.4000, 0.0000 ) +spin down ( -0.0155, -0.4000, 0.0000 ) + total ( -0.0155, -0.4000, 0.0000 ) +ionic ( -0.0002, -0.4444, 0.0000 ) +crystal ( 0.0086, 0.1287, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.2897, 6.3442, 0.0000 ) au +|mu| = 6.3508 au, 16.1413 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1843, -0.5336, 0.0000 ) au +|mu| = 0.5645 au, 1.4348 Debye + + output psi filename:./sic2.01.elc + + output vpsi filename:./sic2.01.velc + + ===== Calculating pair distribution function ==== + + + frames used: 20 + natoms: 3 + delr: 1.00000000000000D-002 + volume: 8000.00000000000 + maxbin: 999 + MOTION filename: ./MOTION + + + + g(r) filename: ./PAIR_DISTRIBUTION + + + + + + ===== Calculating velocity auto correlation ==== + + + frames used: 20 + natoms: 3 + volume: 8000.00000000000 + time interval (au) : 50.0000000000000 + Max time (au) : 950.000000000000 + frequency interval (cm-1): 1379.88238887072 + Max frequency (cm-1) : 13798.8238887072 + MOTION filename: ./MOTION + + + + filename: ./VEL_CORRELATION + + + + s(k) filename: ./POWER_SPECTRUM + + + + + + ----------------- + cputime in seconds + prologue : 1.00308099994436 + main loop : 7.21069000009447 + epilogue : 9.42119999090210D-002 + total : 8.30798299994785 + cputime/step: 7.21069000009447D-002 + + ------------------------------- + Time spent doing: + FFTs : 2.17055799730588 + dot products : 1.09562200272921 + orthonormalization : 0.320023000473157 + exchange correlation : 0.511360999895260 + local pseudopotentials : 0.166912999819033 + non-local pseudopotentials : 2.07035400008317 + hartree potentials : 9.01300006080419D-003 + structure factors : 0.572009999654256 + masking and packing : 0.565690997871570 + total energy evalulation : 3.62769999774173D-002 + density : 1.50054499960970 + allocate and deallocate : 2.35340001527220D-002 + + >>> JOB COMPLETED AT Tue Feb 15 12:23:23 2005 <<< + + Task times cpu: 8.2s wall: 8.3s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - Car-Parrinello <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ extended Lagrangian molecular ] * + * [ dynamics simulation ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 15 12:23:23 2005 <<< + ================ input data ======================== + + input psi filename:./sic2.00.elc + + input vpsi filename:./sic2.00.velc + + Fixed ion positions: 2 + + + number of processors used: 1 + parallel mapping : slab + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + 2: C core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + total charge= 0.000 + + atomic composition: + Si: 1 C : 2 + + initial position of ions: + 1 Si ( 0.00041 1.00001 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 - fixed + 3 C ( -1.28940 -1.16999 0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00018 -0.44445 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + initial velocity of ions: + 1 Si ( 0.00002 0.00013 -0.00002 ) + 2 C ( 0.00000 0.00000 0.00000 ) + 3 C ( -0.00009 -0.00018 0.00000 ) + G.C. ( -0.00002 -0.00002 -0.00001 ) + C.O.M. ( -0.00001 0.00003 -0.00001 ) + + number of electrons: spin up= 6 down= 6 (fourier space) + number of orbitals : spin up= 6 down= 6 (fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + translation contrained + time step= 5.00 ficticious mass= 500.0 + cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) + initial kinetic energy: 0.00000E+00 (psi) 0.95436E-03 (ion) + 0.85321E-04 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.84767E-03 (ion) + increased energy: 0.00000E+00 (psi) -0.10669E-03 (ion) + + Nose-Hoover Simulation - thermostat parameters: + Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 + Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 + + + Mulliken analysis output generated + + + + ============ Car-Parrinello iteration ============== + >>> ITERATION STARTED AT Tue Feb 15 12:23:24 2005 <<< + iter. KE+Energy Energy KE_psi KE_ion Temperature + ------------------------------------------------------------------------------------ + 10 -0.1393144107E+02 -0.1401848634E+02 0.51009E-03 0.12598E-02 532.57 + 20 -0.1393256508E+02 -0.1404537219E+02 0.29151E-03 0.14342E-02 402.56 + 30 -0.1393364603E+02 -0.1406763570E+02 0.22720E-03 0.14509E-02 373.03 + 40 -0.1393476465E+02 -0.1408714570E+02 0.20272E-03 0.14248E-02 355.49 + 50 -0.1393588004E+02 -0.1410505511E+02 0.19856E-03 0.14222E-02 344.54 + 60 -0.1393697503E+02 -0.1412183269E+02 0.20875E-03 0.14220E-02 337.13 + 70 -0.1393803467E+02 -0.1413769817E+02 0.23440E-03 0.14241E-02 331.84 + 80 -0.1393904749E+02 -0.1415275426E+02 0.28476E-03 0.14256E-02 327.91 + 90 -0.1394000399E+02 -0.1416703419E+02 0.37842E-03 0.14220E-02 324.83 + 100 -0.1394089934E+02 -0.1418048468E+02 0.47685E-03 0.14060E-02 322.15 + *** arived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Tue Feb 15 12:23:31 2005 <<< + + + Elapsed time of simulation was 12.094 fs + + + + ============= summary of results ================= + + final position of ions: + 1 Si ( 0.01120 1.07047 -0.00019 ) - atomic mass= 28.000 + 2 C ( 1.29345 -1.18207 0.00008 ) - atomic mass= 12.000 - fixed + 3 C ( -1.31957 -1.31569 0.00036 ) - atomic mass= 12.000 + G.C. ( -0.00498 -0.47576 0.00008 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + final velocity of ions: + 1 Si ( 0.00002 0.00013 0.00000 ) + 2 C ( 0.00001 -0.00003 0.00000 ) + 3 C ( -0.00006 -0.00029 0.00000 ) + G.C. ( -0.00001 -0.00006 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1418048468E+02 ( -0.47268E+01/ion) + total orbital energy: -0.5192939270E+01 ( -0.86549E+00/electron) + hartree energy : 0.1836098645E+02 ( 0.30602E+01/electron) + exc-corr energy : -0.4409219879E+01 ( -0.73487E+00/electron) + ion-ion energy : 0.8019054817E+01 ( 0.26730E+01/ion) + + Kinetic energy (elc) : 0.4768476733E-03 ( 0.79475E-04/elc) + Kinetic energy (ion) : 0.1405996142E-02 ( 0.46867E-03/ion) + thermostat energy (elc) : 0.1240604568E+00 ( 0.20677E-01/elc) + thermostat energy (ion) : 0.1136420353E+00 ( 0.37881E-01/ion) + + final kinetic energy: 0.47685E-03 (psi) 0.14060E-02 (ion) + 0.21548E-30 (c.o.m.) + Temperature : 0.0 K (elc) + Temperature : 322.1 K (ion) + : 0.3 K (c.o.m.) + + Eaverage : -0.1411959366E+02 + Evariance : 0.4218944093E-01 + Cv - f*kb/(2*nion) : 0.4279071150E-01 + + orbital energies: + -0.1712232E+00 ( -4.659eV) + -0.2845687E+00 ( -7.744eV) + -0.3730750E+00 ( -10.152eV) + -0.3965711E+00 ( -10.791eV) + -0.4938588E+00 ( -13.439eV) + -0.8771730E+00 ( -23.869eV) + + Total PSPW energy : -0.1418048468E+02 + + +=== Spin Contamination === + + = 0.00000000000000D+000 + = 0.00000000000000D+000 + + + +== Center of Charge == + +spin up ( -0.0252, -0.4478, 0.0001 ) +spin down ( -0.0252, -0.4478, 0.0001 ) + total ( -0.0252, -0.4478, 0.0001 ) +ionic ( -0.0050, -0.4758, 0.0001 ) +crystal ( 0.0061, 0.1825, 0.0001 ) + + +== Crystal Dipole == + +mu = ( 0.3746, 7.5631, 0.0000 ) au +|mu| = 7.5724 au, 19.2461 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.2422, -0.3356, 0.0000 ) au +|mu| = 0.4138 au, 1.0518 Debye + + output psi filename:./sic2.01.elc + + output vpsi filename:./sic2.01.velc + + ===== Calculating pair distribution function ==== + + + frames used: 30 + natoms: 3 + delr: 1.00000000000000D-002 + volume: 8000.00000000000 + maxbin: 999 + MOTION filename: ./MOTION + + + + g(r) filename: ./PAIR_DISTRIBUTION + + + + + + ===== Calculating velocity auto correlation ==== + + + frames used: 30 + natoms: 3 + volume: 8000.00000000000 + time interval (au) : 50.0000000000000 + Max time (au) : 1450.00000000000 + frequency interval (cm-1): 919.921592580478 + Max frequency (cm-1) : 13798.8238887072 + MOTION filename: ./MOTION + + + + filename: ./VEL_CORRELATION + + + + s(k) filename: ./POWER_SPECTRUM + + + + + + ----------------- + cputime in seconds + prologue : 1.00384300004225 + main loop : 7.22406000003684 + epilogue : 9.53149999259040D-002 + total : 8.32321800000500 + cputime/step: 7.22406000003684D-002 + + ------------------------------- + Time spent doing: + FFTs : 2.17432999645825 + dot products : 1.09839198878035 + orthonormalization : 0.320180999930017 + exchange correlation : 0.511333000031300 + local pseudopotentials : 0.167680000304244 + non-local pseudopotentials : 2.07223799987696 + hartree potentials : 9.04699997045100D-003 + structure factors : 0.571901000686921 + masking and packing : 0.571158001432195 + total energy evalulation : 3.62949999980628D-002 + density : 1.50543900020421 + allocate and deallocate : 2.39940015599132D-002 + + >>> JOB COMPLETED AT Tue Feb 15 12:23:31 2005 <<< + + Task times cpu: 8.3s wall: 8.3s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - Car-Parrinello <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ extended Lagrangian molecular ] * + * [ dynamics simulation ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 15 12:23:31 2005 <<< + ================ input data ======================== + + input psi filename:./sic2.00.elc + + input vpsi filename:./sic2.00.velc + Molecular Constraint File:./SHAKE + +Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) + + number of processors used: 1 + parallel mapping : slab + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + 2: C core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + total charge= 0.000 + + atomic composition: + Si: 1 C : 2 + + initial position of ions: + 1 Si ( 0.01120 1.07047 -0.00019 ) - atomic mass= 28.000 + 2 C ( 1.29345 -1.18207 0.00008 ) - atomic mass= 12.000 + 3 C ( -1.31957 -1.31569 0.00036 ) - atomic mass= 12.000 + G.C. ( -0.00498 -0.47576 0.00008 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + initial velocity of ions: + 1 Si ( 0.00002 0.00013 0.00000 ) + 2 C ( 0.00001 -0.00003 0.00000 ) + 3 C ( -0.00006 -0.00029 0.00000 ) + G.C. ( -0.00001 -0.00006 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6 down= 6 (fourier space) + number of orbitals : spin up= 6 down= 6 (fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + translation contrained + time step= 5.00 ficticious mass= 500.0 + cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) + initial kinetic energy: 0.00000E+00 (psi) 0.14060E-02 (ion) + 0.21548E-30 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.14060E-02 (ion) + increased energy: 0.00000E+00 (psi) -0.21684E-17 (ion) + + Nose-Hoover Simulation - thermostat parameters: + Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 + Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 + + + Mulliken analysis output generated + + + + ============ Car-Parrinello iteration ============== + >>> ITERATION STARTED AT Tue Feb 15 12:23:32 2005 <<< + iter. KE+Energy Energy KE_psi KE_ion Temperature + ------------------------------------------------------------------------------------ + 10 -0.1381976364E+02 -0.1406824197E+02 0.62827E-03 0.24626E-02 418.02 + 20 -0.1382001429E+02 -0.1410868730E+02 0.32998E-03 0.36452E-03 304.46 + 30 -0.1381986654E+02 -0.1412965542E+02 0.20882E-03 0.24112E-02 266.47 + 40 -0.1381995691E+02 -0.1414334752E+02 0.16753E-03 0.81639E-03 312.68 + 50 -0.1381991934E+02 -0.1415848833E+02 0.15345E-03 0.18231E-02 318.62 + 60 -0.1381996360E+02 -0.1417136718E+02 0.14702E-03 0.11862E-02 309.19 + 70 -0.1381994801E+02 -0.1418324376E+02 0.15210E-03 0.15277E-02 309.62 + 80 -0.1381995779E+02 -0.1419427355E+02 0.15807E-03 0.13739E-02 307.22 + 90 -0.1381995292E+02 -0.1420473860E+02 0.16874E-03 0.14543E-02 307.08 + 100 -0.1381995572E+02 -0.1421463215E+02 0.18236E-03 0.14248E-02 306.26 + *** arived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Tue Feb 15 12:23:39 2005 <<< + + + Elapsed time of simulation was 12.094 fs + + + + ============= summary of results ================= + + final position of ions: + 1 Si ( 0.03643 1.10266 -0.00002 ) - atomic mass= 28.000 + 2 C ( 1.25169 -1.19585 0.00003 ) - atomic mass= 12.000 + 3 C ( -1.33670 -1.37703 0.00002 ) - atomic mass= 12.000 + G.C. ( -0.01619 -0.49007 0.00001 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + final velocity of ions: + 1 Si ( 0.00008 0.00010 0.00000 ) + 2 C ( -0.00005 0.00003 0.00000 ) + 3 C ( -0.00012 -0.00027 0.00000 ) + G.C. ( -0.00003 -0.00005 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1421463215E+02 ( -0.47382E+01/ion) + total orbital energy: -0.4972886964E+01 ( -0.82881E+00/electron) + hartree energy : 0.1844072696E+02 ( 0.30735E+01/electron) + exc-corr energy : -0.4418280006E+01 ( -0.73638E+00/electron) + ion-ion energy : 0.7841732527E+01 ( 0.26139E+01/ion) + + Kinetic energy (elc) : 0.1823618462E-03 ( 0.30394E-04/elc) + Kinetic energy (ion) : 0.1424836293E-02 ( 0.47495E-03/ion) + thermostat energy (elc) : 0.3650197534E+00 ( 0.60837E-01/elc) + thermostat energy (ion) : 0.2804947581E-01 ( 0.93498E-02/ion) + + final kinetic energy: 0.18236E-03 (psi) 0.14248E-02 (ion) + 0.14028E-28 (c.o.m.) + Temperature : 0.0 K (elc) + Temperature : 306.3 K (ion) + : 0.0 K (c.o.m.) + + Eaverage : -0.1412911214E+02 + Evariance : 0.3238960719E-01 + Cv - f*kb/(2*nion) : 0.3634818470E-01 + + orbital energies: + -0.1671470E+00 ( -4.548eV) + -0.2691319E+00 ( -7.324eV) + -0.3496030E+00 ( -9.513eV) + -0.3834469E+00 ( -10.434eV) + -0.4697663E+00 ( -12.783eV) + -0.8473483E+00 ( -23.058eV) + + Total PSPW energy : -0.1421463215E+02 + + +=== Spin Contamination === + + = 0.00000000000000D+000 + = 0.00000000000000D+000 + + + +== Center of Charge == + +spin up ( -0.0282, -0.4484, 0.0000 ) +spin down ( -0.0282, -0.4484, 0.0000 ) + total ( -0.0282, -0.4484, 0.0000 ) +ionic ( -0.0162, -0.4901, 0.0000 ) +crystal ( 0.0125, 0.1767, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.4882, 7.5021, 0.0000 ) au +|mu| = 7.5179 au, 19.1076 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1439, -0.4995, 0.0000 ) au +|mu| = 0.5198 au, 1.3212 Debye + + output psi filename:./sic2.01.elc + + output vpsi filename:./sic2.01.velc + + ===== Calculating pair distribution function ==== + + + frames used: 40 + natoms: 3 + delr: 1.00000000000000D-002 + volume: 8000.00000000000 + maxbin: 999 + MOTION filename: ./MOTION + + + + g(r) filename: ./PAIR_DISTRIBUTION + + + + + + ===== Calculating velocity auto correlation ==== + + + frames used: 40 + natoms: 3 + volume: 8000.00000000000 + time interval (au) : 50.0000000000000 + Max time (au) : 1950.00000000000 + frequency interval (cm-1): 689.941194435358 + Max frequency (cm-1) : 13798.8238887072 + MOTION filename: ./MOTION + + + + filename: ./VEL_CORRELATION + + + + s(k) filename: ./POWER_SPECTRUM + + + + + + ----------------- + cputime in seconds + prologue : 1.00506600004155 + main loop : 7.21644399990328 + epilogue : 9.56260000821203D-002 + total : 8.31713600002695 + cputime/step: 7.21644399990328D-002 + + ------------------------------- + Time spent doing: + FFTs : 2.17163099988829 + dot products : 1.09748000372201 + orthonormalization : 0.320650999550708 + exchange correlation : 0.511369000189006 + local pseudopotentials : 0.166983000235632 + non-local pseudopotentials : 2.06920800032094 + hartree potentials : 8.99000000208616D-003 + structure factors : 0.571794998715632 + masking and packing : 0.566522003617138 + total energy evalulation : 3.63399997586384D-002 + density : 1.50254799984396 + allocate and deallocate : 2.34170010080561D-002 + + >>> JOB COMPLETED AT Tue Feb 15 12:23:39 2005 <<< + + Task times cpu: 8.2s wall: 8.3s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - Car-Parrinello <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ extended Lagrangian molecular ] * + * [ dynamics simulation ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Tue Feb 15 12:23:39 2005 <<< + ================ input data ======================== + + input psi filename:./sic2.00.elc + + input vpsi filename:./sic2.00.velc + Molecular Constraint File:./SHAKE + +Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) + + number of processors used: 1 + parallel mapping : slab + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + 2: C core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + total charge= 0.000 + + atomic composition: + Si: 1 C : 2 + + initial position of ions: + 1 Si ( 0.03643 1.10266 -0.00002 ) - atomic mass= 28.000 + 2 C ( 1.25169 -1.19585 0.00003 ) - atomic mass= 12.000 + 3 C ( -1.33670 -1.37703 0.00002 ) - atomic mass= 12.000 + G.C. ( -0.01619 -0.49007 0.00001 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + initial velocity of ions: + 1 Si ( 0.00008 0.00010 0.00000 ) + 2 C ( -0.00005 0.00003 0.00000 ) + 3 C ( -0.00012 -0.00027 0.00000 ) + G.C. ( -0.00003 -0.00005 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6 down= 6 (fourier space) + number of orbitals : spin up= 6 down= 6 (fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + translation contrained + time step= 5.00 ficticious mass= 500.0 + cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) + initial kinetic energy: 0.00000E+00 (psi) 0.14248E-02 (ion) + 0.14028E-28 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.14248E-02 (ion) + increased energy: 0.00000E+00 (psi) -0.63751E-16 (ion) + + Nose-Hoover Simulation - thermostat parameters: + Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 + Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 + + + Mulliken analysis output generated + + + + ============ Car-Parrinello iteration ============== + >>> ITERATION STARTED AT Tue Feb 15 12:23:40 2005 <<< + iter. KE+Energy Energy KE_psi KE_ion Temperature + ------------------------------------------------------------------------------------ + 10 0.5219837789E+04 -0.1380204373E+02 0.10293E-02 0.15196E-07 234572.48 + 20 0.5219841828E+04 -0.1392989391E+02 0.63513E-03 0.11402E-07 122871.30 + 30 0.5219841840E+04 -0.1402342325E+02 0.46810E-03 0.85702E-08 83235.40 + 40 0.5219841842E+04 -0.1409357283E+02 0.36106E-03 0.64412E-08 62934.08 + 50 0.5219841850E+04 -0.1414752811E+02 0.28729E-03 0.48264E-08 50594.07 + 60 0.5219841860E+04 -0.1418978925E+02 0.23397E-03 0.35976E-08 42299.96 + 70 0.5219841870E+04 -0.1422334532E+02 0.19408E-03 0.26630E-08 36342.22 + 80 0.5219841879E+04 -0.1425027013E+02 0.16342E-03 0.19552E-08 31855.52 + 90 0.5219841886E+04 -0.1427205131E+02 0.13936E-03 0.14233E-08 28354.92 + 100 0.5219841892E+04 -0.1428978475E+02 0.12018E-03 0.10282E-08 25547.50 + *** arived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Tue Feb 15 12:23:48 2005 <<< + + + Elapsed time of simulation was 12.094 fs + + + + ============= summary of results ================= + + final position of ions: + 1 Si ( -0.01943 1.20906 -0.00002 ) - atomic mass= 28.000 + 2 C ( 1.38204 -1.44328 0.00003 ) - atomic mass= 12.000 + 3 C ( -1.33672 -1.37787 0.00002 ) - atomic mass= 12.000 + G.C. ( 0.00863 -0.53736 0.00001 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + final velocity of ions: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 C ( 0.00000 0.00000 0.00000 ) + 3 C ( 0.00000 0.00000 0.00000 ) + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1428978475E+02 ( -0.47633E+01/ion) + total orbital energy: -0.4232868829E+01 ( -0.70548E+00/electron) + hartree energy : 0.1801444848E+02 ( 0.30024E+01/electron) + exc-corr energy : -0.4358331254E+01 ( -0.72639E+00/electron) + ion-ion energy : 0.6619401128E+01 ( 0.22065E+01/ion) + + Kinetic energy (elc) : 0.1201802844E-03 ( 0.20030E-04/elc) + Kinetic energy (ion) : 0.1028243275E-08 ( 0.34275E-09/ion) + thermostat energy (elc) : 0.1331692859E+01 ( 0.22195E+00/elc) + thermostat energy (ion) : 0.5232799864E+04 ( 0.17443E+04/ion) + + final kinetic energy: 0.12018E-03 (psi) 0.10282E-08 (ion) + 0.17804E-29 (c.o.m.) + Temperature : 0.0 K (elc) + Temperature : 25547.5 K (ion) + : 0.0 K (c.o.m.) + + Eaverage : -0.1412772377E+02 + Evariance : 0.3056820095E-01 + Cv - f*kb/(2*nion) : 0.4929837221E-05 + + orbital energies: + -0.1371017E+00 ( -3.731eV) + -0.2173912E+00 ( -5.916eV) + -0.2655604E+00 ( -7.226eV) + -0.3475819E+00 ( -9.458eV) + -0.4031011E+00 ( -10.969eV) + -0.7456981E+00 ( -20.292eV) + + Total PSPW energy : -0.1428978475E+02 + + +=== Spin Contamination === + + = 0.00000000000000D+000 + = 0.00000000000000D+000 + + + +== Center of Charge == + +spin up ( -0.0145, -0.4612, 0.0000 ) +spin down ( -0.0145, -0.4612, 0.0000 ) + total ( -0.0145, -0.4612, 0.0000 ) +ionic ( 0.0086, -0.5374, 0.0000 ) +crystal ( 0.0163, 0.2009, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.3697, 7.9449, 0.0000 ) au +|mu| = 7.9535 au, 20.2147 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.2774, -0.9144, 0.0000 ) au +|mu| = 0.9555 au, 2.4285 Debye + + output psi filename:./sic2.01.elc + + output vpsi filename:./sic2.01.velc + + ===== Calculating pair distribution function ==== + + + frames used: 50 + natoms: 3 + delr: 1.00000000000000D-002 + volume: 8000.00000000000 + maxbin: 999 + MOTION filename: ./MOTION + + + + g(r) filename: ./PAIR_DISTRIBUTION + + + + + + ===== Calculating velocity auto correlation ==== + + + frames used: 50 + natoms: 3 + volume: 8000.00000000000 + time interval (au) : 50.0000000000000 + Max time (au) : 2450.00000000000 + frequency interval (cm-1): 551.952955548287 + Max frequency (cm-1) : 13798.8238887072 + MOTION filename: ./MOTION + + + + filename: ./VEL_CORRELATION + + + + s(k) filename: ./POWER_SPECTRUM + + + + + + ----------------- + cputime in seconds + prologue : 1.00390599993989 + main loop : 7.21679700003006 + epilogue : 9.64120000135154D-002 + total : 8.31711499998346 + cputime/step: 7.21679700003006D-002 + + ------------------------------- + Time spent doing: + FFTs : 2.17156700615305 + dot products : 1.09750198933762 + orthonormalization : 0.320610000169836 + exchange correlation : 0.511259999824688 + local pseudopotentials : 0.167035000515170 + non-local pseudopotentials : 2.06921200023498 + hartree potentials : 9.01799963321537D-003 + structure factors : 0.571908999118023 + masking and packing : 0.566850999486633 + total energy evalulation : 3.63559998804703D-002 + density : 1.50254700041842 + allocate and deallocate : 2.34709994401783D-002 + + >>> JOB COMPLETED AT Tue Feb 15 12:23:48 2005 <<< + + Task times cpu: 8.2s wall: 8.3s + + + 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: 0 0 0 0 0 0 0 0 +number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +bytes total: 0.00e+00 0.00e+00 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: 0 bytes + + + + + ACKNOWLEDGEMENT + --------------- + + Please use the following acknowledgement where appropriate + for results obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 4.7" (2005), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, + S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, K. Kowalski, + R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. A. Auer, 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, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, + H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, + "NWChem, A Computational Chemistry Package for Parallel Computers, + Version 4.7" (2005), + Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 91.6s wall: 92.5s +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 114 24 + current total bytes 0 0 + maximum total bytes 12222988 2093740 + maximum total K-bytes 12223 2094 + maximum total M-bytes 13 3