diff --git a/QA/tests/pspw/pspw.out.pre66 b/QA/tests/pspw/pspw.out.pre66 new file mode 100644 index 0000000000..3def46ebbb --- /dev/null +++ b/QA/tests/pspw/pspw.out.pre66 @@ -0,0 +1,8086 @@ + argument 1 = pspw.nw + + + +============================== echo of input deck ============================== +echo +title "CH3Cl optimization" + + +#memory 950 mb + +start ch3cl.pspw + +charge 0 + +geometry +C 1.141270 -0.000034 0.000004 +Cl -0.664540 0.000021 -0.000006 +H 1.483169 -0.877342 -0.547984 +H 1.483210 0.913220 -0.485690 +H 1.483190 -0.036019 1.033759 +end + +############################################################ +######### Grid expansion and cell change testing ########### +############################################################ +set nwpw:minimizer 2 + +nwpw + simulation_cell + ngrid 8 8 8 + SC 20.0 #Not checking automatic unit cell generation + end + lcao #added 3/26/10 because of changed default +end +task pspw energy +nwpw + simulation_cell + FCC 32.0 + ngrid 16 16 16 + end +end +task pspw energy + +nwpw + simulation_cell + lattice + lat_a 18.0 + lat_b 18.2 + lat_c 18.2 + end + end +end +task pspw energy + +nwpw + simulation_cell + lattice_vectors + 19.0 0.0 0.0 + 0.0 19.0 0.0 + 0.0 0.0 19.0 + end +end +task pspw energy + +### add virtual orbital testing ### +set nwpw:excited_ne 4 0 + +nwpw + simulation_cell + #BCC 32.0 #BCC cell definition has been changed-testing old definition + lattice_vectors + 16.000 16.000 16.000 + -16.000 16.000 16.000 + 16.000 16.000 -16.000 + end +end +task pspw energy + + +nwpw + simulation_cell + SC 20.0 + end +end +task pspw energy + +nwpw + simulation_cell + ngrid 32 32 32 + end +end +task pspw energy + +############################################ +####### steepest descent testing ########### +############################################ +nwpw + steepest_descent + fake_mass 400000.0d0 + time_step 51.8d0 + loop 10 10 + end +end +task pspw steepest_descent + + +############################################ +######### Minimizer testing ################ +############################################ + +#### testing Grassman CG minimizer #### +set nwpw:minimizer 1 +task pspw energy + +#### testing Grassman LMBBFGS minimizer #### +set nwpw:minimizer 2 +task pspw energy + +#### testing Grassman DIIS minimizer #### +set nwpw:minimizer 3 +task pspw energy + +#### testing Stiefel CG minimizer #### +set nwpw:minimizer 4 +task pspw energy + +#### testing SCF - Simple mixing minimizer #### +set nwpw:minimizer 5 +set nwpw:scf_algorithm 0 +#set nwpw:ks_alpha 0.2 +#set nwpw:precondition .true. +task pspw energy + +#### testing SCF - Anderson mixing minimizer #### +set nwpw:minimizer 5 +set nwpw:scf_algorithm 1 +task pspw energy + +#### testing SCF - Johnson mixing minimizer #### +set nwpw:minimizer 5 +set nwpw:scf_algorithm 2 +task pspw energy + +#### testing Projected Grassman LMBFGS minimizer #### +set nwpw:minimizer 6 +task pspw energy + + + +#### testing Stiefel LMBFGS minimizer #### +set nwpw:minimizer 7 +task pspw energy + + + +############################################ +############## PBE96 testing ############### +############################################ +set nwpw:minimizer 2 + +nwpw + xc pbe96 +end +task pspw energy + +############################################ +########### Free-Space testing ############# +############################################ +set nwpw:minimizer 2 + +nwpw + simulation_cell + boundary_conditions aperiodic + end + xc pbe96 +end +task pspw energy + + +############################################ +########### Mulliken testing ############### +############################################ +set nwpw:minimizer 2 + +### lcao projection ### +nwpw + Mulliken lcao +end +task pspw energy + +### Kawai projection ### +nwpw + Mulliken kawai +end +task pspw energy + + + +############################################ +########### Efield testing ################# +############################################ +set nwpw:minimizer 2 + +nwpw + Mulliken + efield +end +task pspw energy + + +############################################ +############## APC testing ################# +############################################ +set nwpw:minimizer 2 + +set pspw_APC:Gc 2.5 +set pspw_APC:nga 3 +set pspw_APC:gamma 0.6 0.9 1.35 + +task pspw energy + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Tue Oct 26 15:07:34 2010 + + compiled = Tue_Oct_26_14:47:56_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development + input = pspw.nw + prefix = ch3cl.pspw. + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + CH3Cl optimization + ------------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C3 symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 1.14126965 + 2 Cl 17.0000 0.00000000 0.00000000 -0.66454035 + 3 H 1.0000 -0.58835670 0.85075363 1.48318932 + 4 H 1.0000 -0.44259590 -0.93490866 1.48318932 + 5 H 1.0000 1.03095260 0.08415503 1.48318932 + + Atomic Mass + ----------- + + C 12.000000 + Cl 34.968850 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 50.8408707965 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C3 + Group number 5 + Group order 3 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.80581 + 2 Stretch 1 3 1.08943 + 3 Stretch 1 4 1.08943 + 4 Stretch 1 5 1.08943 + 5 Bend 2 1 3 108.29154 + 6 Bend 2 1 4 108.29154 + 7 Bend 2 1 5 108.29154 + 8 Bend 3 1 4 110.62470 + 9 Bend 3 1 5 110.62470 + 10 Bend 4 1 5 110.62470 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000000 0.00000000 1.14126965 + Cl 0.00000000 0.00000000 -0.66454035 + H -0.58835670 0.85075363 1.48318932 + H -0.44259590 -0.93490866 1.48318932 + H 1.03095260 0.08415503 1.48318932 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 Cl | 1 C | 3.41249 | 1.80581 + 3 H | 1 C | 2.05872 | 1.08943 + 4 H | 1 C | 2.05872 | 1.08943 + 5 H | 1 C | 2.05872 | 1.08943 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 Cl | 1 C | 3 H | 108.29 + 2 Cl | 1 C | 4 H | 108.29 + 2 Cl | 1 C | 5 H | 108.29 + 3 H | 1 C | 4 H | 110.62 + 3 H | 1 C | 5 H | 110.62 + 4 H | 1 C | 5 H | 110.62 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + **************************************************** + * * + * 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 Oct 26 15:07:34 2010 <<< + ================ input data ======================== + library name resolved from: .nwchemrc + NWCHEM_NWPW_LIBRARY set to: + Generating 1d pseudopotential for C + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + library name resolved from: .nwchemrc + NWCHEM_NWPW_LIBRARY set to: + Generating 1d pseudopotential for Cl + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + library name resolved from: .nwchemrc + NWCHEM_NWPW_LIBRARY set to: + Generating 1d pseudopotential for H + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + library name resolved from: .nwchemrc + NWCHEM_NWPW_LIBRARY set to: + + Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.aorb + library name resolved from: .nwchemrc + NWCHEM_NWPW_LIBRARY set to: + + Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.aorb + library name resolved from: .nwchemrc + NWCHEM_NWPW_LIBRARY set to: + + Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.aorb + + lcao guess, initial psi:ch3cl.pspw.movecs + - spin, nalpha, nbeta: 1 7 0 + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.080 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 0.790 fft= 8x 8x 8( 126 waves 31 per task) + wavefnc cutoff= 0.790 fft= 8x 8x 8( 126 waves 31 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:35 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + - 15 steepest descent iterations performed + 10 -0.1507145010E+02 -0.27040E-03 0.24662E-02 + 20 -0.1507169621E+02 -0.43170E-06 0.23586E-04 + 30 -0.1507169845E+02 -0.97202E-09 0.55254E-06 + 40 -0.1507169845E+02 -0.41733E-09 0.39811E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:36 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.1507169845E+02 ( -0.30143E+01/ion) + total orbital energy: -0.1013779816E+02 ( -0.14483E+01/electron) + hartree energy : 0.1192283343E+02 ( 0.17033E+01/electron) + exc-corr energy : -0.3667919890E+01 ( -0.52399E+00/electron) + ion-ion energy : 0.5903932939E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.4768066279E+01 ( 0.68115E+00/electron) + V_local (planewave) : -0.3533475276E+02 ( -0.50478E+01/electron) + V_nl (planewave) : 0.1336141548E+01 ( 0.19088E+00/electron) + V_Coul (planewave) : 0.2384566685E+02 ( 0.34065E+01/electron) + V_xc. (planewave) : -0.4752920087E+01 ( -0.67899E+00/electron) + Virial Coefficient : -0.3126186502E+01 + + orbital energies: + -0.3032950E+00 ( -8.253eV) + -0.3067240E+00 ( -8.346eV) + -0.6249167E+00 ( -17.005eV) + -0.6551421E+00 ( -17.827eV) + -0.6605738E+00 ( -17.975eV) + -0.9094438E+00 ( -24.747eV) + -0.1608804E+01 ( -43.778eV) + + Total PSPW energy : -0.1507169845E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0063, 0.0022, 0.4981 ) +spin down ( -0.0063, 0.0022, 0.4981 ) + total ( -0.0063, 0.0022, 0.4981 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2942, -0.0805, -9.5744 ) au +|mu| = 9.5793 au, 24.3467 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0886, -0.0304, 1.2718 ) au +|mu| = 1.2752 au, 3.2411 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.189337E+01 + main loop : 0.123054E+00 + epilogue : 0.302505E-02 + total : 0.201945E+01 + cputime/step: 0.143086E-02 ( 86 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.296325E-01 0.344564E-03 + dot products : 0.872824E-02 0.101491E-03 + geodesic : 0.313339E-01 0.364347E-03 + ffm_dgemm : 0.127991E-02 0.148826E-04 + fmf_dgemm : 0.346685E-02 0.403122E-04 + m_diagonalize : 0.110409E-02 0.128383E-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 : 0.543380E-02 0.631837E-04 + local pseudopotentials : 0.877380E-04 0.102021E-05 + non-local pseudopotentials : 0.131109E-01 0.152452E-03 + hartree potentials : 0.249916E-02 0.290599E-04 + ion-ion interaction : 0.570059E-03 0.662859E-05 + structure factors : 0.885070E-02 0.102915E-03 + phase factors : 0.195493E-04 0.227318E-06 + masking and packing : 0.699431E-01 0.813292E-03 + queue fft : 0.193202E-01 0.224653E-03 + queue fft (serial) : 0.610149E-02 0.709475E-04 + queue fft (message passing): 0.108389E-01 0.126034E-03 + 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 Oct 26 15:07:36 2010 <<< + + Task times cpu: 2.0s wall: 2.0s + + + 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 Oct 26 15:07:36 2010 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:C.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + pseudopotential is not correctly formatted:Cl.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: ch3cl.pspw.movecs + new_filename: ch3cl.pspw.movecs + converting : 8x 8x 8 --> 16x 16x 16 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.244 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 16.000 16.000 0.000 > + a2=< 16.000 0.000 16.000 > + a3=< 0.000 16.000 16.000 > + reciprocal: b1=< 0.196 0.196 -0.196 > + b2=< 0.196 -0.196 0.196 > + b3=< -0.196 0.196 0.196 > + lattice: a= 22.627 b= 22.627 c= 22.627 + alpha= 60.000 beta= 60.000 gamma= 60.000 + omega= 8192.0 + + density cutoff= 3.701 fft= 16x 16x 16( 1091 waves 272 per task) + wavefnc cutoff= 3.701 fft= 16x 16x 16( 1091 waves 272 per task) + ewald summation: cut radius= 7.20 and 1 + madelung= 1.79174723 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:36 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2280980627E+02 -0.71940E-02 0.10409E+01 + - 10 steepest descent iterations performed + 20 -0.2281402104E+02 -0.15931E-06 0.19823E-04 + 30 -0.2281402108E+02 -0.46572E-07 0.26583E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:36 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2281402108E+02 ( -0.45628E+01/ion) + total orbital energy: -0.6899653932E+01 ( -0.98566E+00/electron) + hartree energy : 0.2323820340E+02 ( 0.33197E+01/electron) + exc-corr energy : -0.5615214707E+01 ( -0.80217E+00/electron) + ion-ion energy : 0.5753475498E+01 ( 0.11507E+01/ion) + + kinetic (planewave) : 0.1047019761E+02 ( 0.14957E+01/electron) + V_local (planewave) : -0.5996780574E+02 ( -0.85668E+01/electron) + V_nl (planewave) : 0.3307122851E+01 ( 0.47245E+00/electron) + V_Coul (planewave) : 0.4647640681E+02 ( 0.66395E+01/electron) + V_xc. (planewave) : -0.7185575460E+01 ( -0.10265E+01/electron) + Virial Coefficient : -0.1658980297E+01 + + orbital energies: + -0.3538839E+00 ( -9.630eV) + -0.3582571E+00 ( -9.749eV) + -0.4262085E+00 ( -11.598eV) + -0.4428496E+00 ( -12.051eV) + -0.4821783E+00 ( -13.121eV) + -0.5992477E+00 ( -16.306eV) + -0.7872018E+00 ( -21.421eV) + + Total PSPW energy : -0.2281402108E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0037, -0.0008, 0.4891 ) +spin down ( -0.0037, -0.0008, 0.4891 ) + total ( -0.0037, -0.0008, 0.4891 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( -0.0330, -0.0346, 0.0777 ) + + +== Crystal Dipole == + +mu = ( -0.4100, -0.4733, -5.7594 ) au +|mu| = 5.7933 au, 14.7244 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0522, 0.0112, 1.3970 ) au +|mu| = 1.3980 au, 3.5531 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.319617E+00 + main loop : 0.196814E+00 + epilogue : 0.439191E-02 + total : 0.520823E+00 + cputime/step: 0.339335E-02 ( 58 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.108828E-01 0.187635E-03 + dot products : 0.110331E-01 0.190226E-03 + geodesic : 0.458898E-01 0.791204E-03 + ffm_dgemm : 0.417238E-02 0.719376E-04 + fmf_dgemm : 0.286742E-01 0.494383E-03 + m_diagonalize : 0.849230E-03 0.146419E-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 : 0.217662E-01 0.375279E-03 + local pseudopotentials : 0.629425E-04 0.108522E-05 + non-local pseudopotentials : 0.233786E-01 0.403079E-03 + hartree potentials : 0.165010E-02 0.284500E-04 + ion-ion interaction : 0.378847E-03 0.653185E-05 + structure factors : 0.951525E-03 0.164056E-04 + phase factors : 0.786681E-05 0.135635E-06 + masking and packing : 0.120486E-01 0.207734E-03 + queue fft : 0.427845E-01 0.737663E-03 + queue fft (serial) : 0.220772E-01 0.380641E-03 + queue fft (message passing): 0.185630E-01 0.320052E-03 + 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 Oct 26 15:07:36 2010 <<< + + Task times cpu: 0.5s wall: 0.5s + + + 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 Oct 26 15:07:36 2010 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:C.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + pseudopotential is not correctly formatted:Cl.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + Warning - Gram-Schmidt being performed on psi: 7.00000000000000 6.78371356090040 7.00000000000000 0.216286439099604 + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.261 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 18.000 0.000 0.000 > + a2=< 0.000 18.200 0.000 > + a3=< 0.000 0.000 18.200 > + reciprocal: b1=< 0.349 0.000 0.000 > + b2=< 0.000 0.345 0.000 > + b3=< 0.000 0.000 0.345 > + lattice: a= 18.000 b= 18.200 c= 18.200 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 5962.3 + + density cutoff= 3.814 fft= 16x 16x 16( 1052 waves 263 per task) + wavefnc cutoff= 3.814 fft= 16x 16x 16( 1052 waves 263 per task) + ewald summation: cut radius= 5.73 and 1 + madelung= 1.76004621 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:36 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2232866546E+02 -0.50144E-02 0.13626E+01 + - 10 steepest descent iterations performed + 20 -0.2233198848E+02 -0.73150E-06 0.18638E-04 + 30 -0.2233198894E+02 -0.52254E-07 0.44839E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:37 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2233198894E+02 ( -0.44664E+01/ion) + total orbital energy: -0.6302439657E+01 ( -0.90035E+00/electron) + hartree energy : 0.2216348419E+02 ( 0.31662E+01/electron) + exc-corr energy : -0.5680256259E+01 ( -0.81147E+00/electron) + ion-ion energy : 0.4548110529E+01 ( 0.90962E+00/ion) + + kinetic (planewave) : 0.1022422840E+02 ( 0.14606E+01/electron) + V_local (planewave) : -0.5701716598E+02 ( -0.81453E+01/electron) + V_nl (planewave) : 0.3429610181E+01 ( 0.48994E+00/electron) + V_Coul (planewave) : 0.4432696838E+02 ( 0.63324E+01/electron) + V_xc. (planewave) : -0.7266080631E+01 ( -0.10380E+01/electron) + Virial Coefficient : -0.1616422033E+01 + + orbital energies: + -0.2746754E+00 ( -7.474eV) + -0.2755789E+00 ( -7.499eV) + -0.3990652E+00 ( -10.859eV) + -0.4038702E+00 ( -10.990eV) + -0.4054668E+00 ( -11.033eV) + -0.6172996E+00 ( -16.798eV) + -0.7752637E+00 ( -21.096eV) + + Total PSPW energy : -0.2233198894E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0009, 0.0002, 0.4795 ) +spin down ( -0.0009, 0.0002, 0.4795 ) + total ( -0.0009, 0.0002, 0.4795 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0175, -0.0050, -0.1060 ) + + +== Crystal Dipole == + +mu = ( 0.2588, -0.0727, -8.1966 ) au +|mu| = 8.2010 au, 20.8437 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0132, -0.0028, 1.5317 ) au +|mu| = 1.5318 au, 3.8932 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.316018E+00 + main loop : 0.211507E+00 + epilogue : 0.439501E-02 + total : 0.531920E+00 + cputime/step: 0.335725E-02 ( 63 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.117127E-01 0.185916E-03 + dot products : 0.120692E-01 0.191575E-03 + geodesic : 0.504777E-01 0.801234E-03 + ffm_dgemm : 0.412613E-02 0.654941E-04 + fmf_dgemm : 0.307599E-01 0.488252E-03 + m_diagonalize : 0.903826E-03 0.143464E-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 : 0.238883E-01 0.379180E-03 + local pseudopotentials : 0.600815E-04 0.953674E-06 + non-local pseudopotentials : 0.247025E-01 0.392104E-03 + hartree potentials : 0.178886E-02 0.283945E-04 + ion-ion interaction : 0.380993E-03 0.604751E-05 + structure factors : 0.959869E-03 0.152360E-04 + phase factors : 0.140657E-04 0.223265E-06 + masking and packing : 0.133724E-01 0.212261E-03 + queue fft : 0.467591E-01 0.742208E-03 + queue fft (serial) : 0.237998E-01 0.377775E-03 + queue fft (message passing): 0.206644E-01 0.328007E-03 + 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 Oct 26 15:07:37 2010 <<< + + Task times cpu: 0.5s wall: 0.5s + + + 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 Oct 26 15:07:37 2010 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:C.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + pseudopotential is not correctly formatted:Cl.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.255 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 19.000 0.000 0.000 > + a2=< 0.000 19.000 0.000 > + a3=< 0.000 0.000 19.000 > + reciprocal: b1=< 0.331 0.000 0.000 > + b2=< 0.000 0.331 0.000 > + b3=< 0.000 0.000 0.331 > + lattice: a= 19.000 b= 19.000 c= 19.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 6859.0 + + density cutoff= 3.499 fft= 16x 16x 16( 1052 waves 263 per task) + wavefnc cutoff= 3.499 fft= 16x 16x 16( 1052 waves 263 per task) + ewald summation: cut radius= 6.05 and 1 + madelung= 1.76011888 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:37 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2229935645E+02 -0.61626E-06 0.18142E-01 + 20 -0.2229935670E+02 -0.59991E-07 0.89451E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:37 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2229935670E+02 ( -0.44599E+01/ion) + total orbital energy: -0.6459297350E+01 ( -0.92276E+00/electron) + hartree energy : 0.2263365791E+02 ( 0.32334E+01/electron) + exc-corr energy : -0.5648018583E+01 ( -0.80686E+00/electron) + ion-ion energy : 0.5210325721E+01 ( 0.10421E+01/ion) + + kinetic (planewave) : 0.1011049038E+02 ( 0.14444E+01/electron) + V_local (planewave) : -0.5791318016E+02 ( -0.82733E+01/electron) + V_nl (planewave) : 0.3307368032E+01 ( 0.47248E+00/electron) + V_Coul (planewave) : 0.4526731581E+02 ( 0.64668E+01/electron) + V_xc. (planewave) : -0.7231291417E+01 ( -0.10330E+01/electron) + Virial Coefficient : -0.1638870827E+01 + + orbital energies: + -0.2918393E+00 ( -7.941eV) + -0.2922989E+00 ( -7.954eV) + -0.3997470E+00 ( -10.878eV) + -0.4019949E+00 ( -10.939eV) + -0.4328896E+00 ( -11.780eV) + -0.6345341E+00 ( -17.267eV) + -0.7763449E+00 ( -21.126eV) + + Total PSPW energy : -0.2229935670E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0012, 0.0003, 0.4931 ) +spin down ( -0.0012, 0.0003, 0.4931 ) + total ( -0.0012, 0.0003, 0.4931 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0098, -0.0051, -0.2328 ) + + +== Crystal Dipole == + +mu = ( 0.1535, -0.0746, -10.1631 ) au +|mu| = 10.1645 au, 25.8341 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0161, -0.0037, 1.3413 ) au +|mu| = 1.3414 au, 3.4093 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.314904E+00 + main loop : 0.108455E+00 + epilogue : 0.439000E-02 + total : 0.427749E+00 + cputime/step: 0.387339E-02 ( 28 evalulations, 12 linesearches) + + +Time spent doing total step + FFTs : 0.528881E-02 0.188886E-03 + dot products : 0.626379E-02 0.223707E-03 + geodesic : 0.255754E-01 0.913407E-03 + ffm_dgemm : 0.144795E-02 0.517125E-04 + fmf_dgemm : 0.155658E-01 0.555921E-03 + m_diagonalize : 0.492324E-03 0.175830E-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 : 0.104954E-01 0.374837E-03 + local pseudopotentials : 0.600815E-04 0.214577E-05 + non-local pseudopotentials : 0.129347E-01 0.461953E-03 + hartree potentials : 0.964403E-03 0.344430E-04 + ion-ion interaction : 0.250816E-03 0.895773E-05 + structure factors : 0.488280E-03 0.174386E-04 + phase factors : 0.140657E-04 0.502346E-06 + masking and packing : 0.658819E-02 0.235292E-03 + queue fft : 0.205111E-01 0.732540E-03 + queue fft (serial) : 0.105622E-01 0.377221E-03 + queue fft (message passing): 0.887765E-02 0.317059E-03 + 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 Oct 26 15:07:37 2010 <<< + + Task times cpu: 0.4s wall: 0.4s + + + 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 Oct 26 15:07:37 2010 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:C.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + pseudopotential is not correctly formatted:Cl.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + Warning - Gram-Schmidt being performed on psi: 7.00000000000000 6.91095119698406 7.00000000000000 8.904880301594353E-002 + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.199 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 16.000 16.000 16.000 > + a2=< -16.000 16.000 16.000 > + a3=< 16.000 16.000 -16.000 > + reciprocal: b1=< 0.196 0.000 0.196 > + b2=< -0.196 0.196 0.000 > + b3=< 0.000 0.196 -0.196 > + lattice: a= 27.713 b= 27.713 c= 27.713 + alpha= 109.471 beta= 70.529 gamma= 70.529 + omega= 16384.0 + + density cutoff= 2.467 fft= 16x 16x 16( 1186 waves 298 per task) + wavefnc cutoff= 2.467 fft= 16x 16x 16( 1186 waves 298 per task) + ewald summation: cut radius= 8.82 and 1 + madelung= 1.79185851 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:37 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2160660341E+02 -0.80054E-02 0.79496E+00 + - 10 steepest descent iterations performed + 20 -0.2161073533E+02 -0.12425E-06 0.39689E-04 + 30 -0.2161073536E+02 -0.36655E-07 0.20536E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:38 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2161073536E+02 ( -0.43221E+01/ion) + total orbital energy: -0.8236826291E+01 ( -0.11767E+01/electron) + hartree energy : 0.2338171002E+02 ( 0.33402E+01/electron) + exc-corr energy : -0.5134694612E+01 ( -0.73353E+00/electron) + ion-ion energy : 0.8543175950E+01 ( 0.17086E+01/ion) + + kinetic (planewave) : 0.8835820106E+01 ( 0.12623E+01/electron) + V_local (planewave) : -0.5990912747E+02 ( -0.85584E+01/electron) + V_nl (planewave) : 0.2672380640E+01 ( 0.38177E+00/electron) + V_Coul (planewave) : 0.4676342003E+02 ( 0.66805E+01/electron) + V_xc. (planewave) : -0.6599319605E+01 ( -0.94276E+00/electron) + Virial Coefficient : -0.1932208464E+01 + + orbital energies: + -0.3595656E+00 ( -9.784eV) + -0.3720165E+00 ( -10.123eV) + -0.4602087E+00 ( -12.523eV) + -0.5188588E+00 ( -14.119eV) + -0.6952412E+00 ( -18.919eV) + -0.7144996E+00 ( -19.443eV) + -0.9980227E+00 ( -27.158eV) + + +== Virtual Orbital Calculation == + + random planewave guess, initial psi:ch3cl.pspw.emovecs + - spin, nalpha, nbeta: 1 4 0 + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.1138094E-01 ( 0.310eV) + -0.3686338E-02 ( -0.100eV) + -0.1974198E-01 ( -0.537eV) + -0.1084882E+00 ( -2.952eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2161073536E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( 0.0073, -0.0051, 0.5273 ) +spin down ( 0.0073, -0.0051, 0.5273 ) + total ( 0.0073, -0.0051, 0.5273 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0678, -0.0651, 0.1056 ) + + +== Crystal Dipole == + +mu = ( 0.8463, -0.8406, -5.9038 ) au +|mu| = 6.0231 au, 15.3083 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.1025, 0.0709, 0.8623 ) au +|mu| = 0.8712 au, 2.2143 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.316829E+00 + main loop : 0.477164E+00 + epilogue : 0.435400E-02 + total : 0.798347E+00 + cputime/step: 0.822696E-02 ( 58 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.101647E+00 0.175254E-02 + dot products : 0.368140E-01 0.634723E-03 + geodesic : 0.480251E-01 0.828019E-03 + ffm_dgemm : 0.422530E-02 0.728500E-04 + fmf_dgemm : 0.306285E-01 0.528078E-03 + m_diagonalize : 0.823719E-03 0.142021E-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 : 0.219796E-01 0.378958E-03 + local pseudopotentials : 0.629425E-04 0.108522E-05 + non-local pseudopotentials : 0.111735E+00 0.192647E-02 + hartree potentials : 0.164104E-02 0.282937E-04 + ion-ion interaction : 0.385761E-03 0.665106E-05 + structure factors : 0.708198E-02 0.122103E-03 + phase factors : 0.109673E-04 0.189091E-06 + masking and packing : 0.621990E-01 0.107240E-02 + queue fft : 0.440106E-01 0.758804E-03 + queue fft (serial) : 0.221540E-01 0.381965E-03 + queue fft (message passing): 0.197541E-01 0.340587E-03 + 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 Oct 26 15:07:38 2010 <<< + + Task times cpu: 0.8s wall: 0.8s + + + 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 Oct 26 15:07:38 2010 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:C.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + pseudopotential is not correctly formatted:Cl.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + Warning - Gram-Schmidt being performed on psi: 7.00000000000000 6.69782830953642 7.00000000000000 0.302171690463582 + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.247 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) + wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:38 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2226697374E+02 -0.14120E-01 0.14466E+01 + - 10 steepest descent iterations performed + 20 -0.2227485796E+02 -0.45035E-06 0.10450E-03 + 30 -0.2227485818E+02 -0.48896E-07 0.35383E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:38 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2227485818E+02 ( -0.44550E+01/ion) + total orbital energy: -0.6716195352E+01 ( -0.95946E+00/electron) + hartree energy : 0.2303855891E+02 ( 0.32912E+01/electron) + exc-corr energy : -0.5598646182E+01 ( -0.79981E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.9974813348E+01 ( 0.14250E+01/electron) + V_local (planewave) : -0.5877071084E+02 ( -0.83958E+01/electron) + V_nl (planewave) : 0.3177193644E+01 ( 0.45388E+00/electron) + V_Coul (planewave) : 0.4607711781E+02 ( 0.65824E+01/electron) + V_xc. (planewave) : -0.7174609319E+01 ( -0.10249E+01/electron) + Virial Coefficient : -0.1673315391E+01 + + orbital energies: + -0.3060931E+00 ( -8.329eV) + -0.3068895E+00 ( -8.351eV) + -0.3993425E+00 ( -10.867eV) + -0.4012943E+00 ( -10.920eV) + -0.4984586E+00 ( -13.564eV) + -0.6565970E+00 ( -17.867eV) + -0.7894226E+00 ( -21.481eV) + + +== Virtual Orbital Calculation == + + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.2534182E-01 ( 0.690eV) + 0.1505945E-01 ( 0.410eV) + -0.2262783E-01 ( -0.616eV) + -0.4395835E-01 ( -1.196eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2227485818E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0014, 0.0003, 0.5142 ) +spin down ( -0.0014, 0.0003, 0.5142 ) + total ( -0.0014, 0.0003, 0.5142 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2254, -0.0550, -9.8010 ) au +|mu| = 9.8037 au, 24.9172 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0197, -0.0049, 1.0452 ) au +|mu| = 1.0454 au, 2.6570 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.316304E+00 + main loop : 0.488902E+00 + epilogue : 0.437379E-02 + total : 0.809580E+00 + cputime/step: 0.788552E-02 ( 62 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.100284E+00 0.161748E-02 + dot products : 0.559154E-01 0.901861E-03 + geodesic : 0.480273E-01 0.774633E-03 + ffm_dgemm : 0.131281E-01 0.211744E-03 + fmf_dgemm : 0.297559E-01 0.479934E-03 + m_diagonalize : 0.855433E-03 0.137973E-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 : 0.248823E-01 0.401328E-03 + local pseudopotentials : 0.600815E-04 0.969056E-06 + non-local pseudopotentials : 0.107615E+00 0.173573E-02 + hartree potentials : 0.175739E-02 0.283450E-04 + ion-ion interaction : 0.110579E-02 0.178352E-04 + structure factors : 0.640845E-02 0.103362E-03 + phase factors : 0.128736E-04 0.207639E-06 + masking and packing : 0.631302E-01 0.101823E-02 + queue fft : 0.451980E-01 0.728999E-03 + queue fft (serial) : 0.234670E-01 0.378501E-03 + queue fft (message passing): 0.194917E-01 0.314381E-03 + 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 Oct 26 15:07:39 2010 <<< + + Task times cpu: 0.8s wall: 0.8s + + + 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 Oct 26 15:07:39 2010 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:C.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + pseudopotential is not correctly formatted:Cl.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Error reading psi - bad grid + Error reading psi - bad grid + Error reading psi - bad grid + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: ch3cl.pspw.movecs + new_filename: ch3cl.pspw.movecs + converting : 16x 16x 16 --> 32x 32x 32 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:40 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2254184089E+02 -0.37324E-03 0.13446E+00 + 20 -0.2254228084E+02 -0.11987E-05 0.63809E-05 + 30 -0.2254228228E+02 -0.71161E-07 0.19976E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:41 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228228E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774991E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264075E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747038443E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104958396E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055674299E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895341498E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528150E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238956E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394138E+01 + + orbital energies: + -0.2521700E+00 ( -6.862eV) + -0.2521787E+00 ( -6.862eV) + -0.3687100E+00 ( -10.033eV) + -0.3946207E+00 ( -10.738eV) + -0.3947238E+00 ( -10.741eV) + -0.6150269E+00 ( -16.736eV) + -0.7799575E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + Error reading psi - bad grid + Error reading psi - bad grid + Error reading psi - bad grid + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: ch3cl.pspw.emovecs + new_filename: ch3cl.pspw.emovecs + converting : 16x 16x 16 --> 32x 32x 32 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367544E-01 ( 0.916eV) + 0.3086295E-01 ( 0.840eV) + -0.1264813E-01 ( -0.344eV) + -0.2736712E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228228E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0792 ) au +|mu| = 10.0814 au, 25.6230 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, 0.0000, 0.7670 ) au +|mu| = 0.7670 au, 1.9495 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.113252E+01 + main loop : 0.325349E+01 + epilogue : 0.114071E-01 + total : 0.439743E+01 + cputime/step: 0.580981E-01 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.885009E+00 0.158037E-01 + dot products : 0.392132E+00 0.700236E-02 + geodesic : 0.324467E+00 0.579405E-02 + ffm_dgemm : 0.241063E-01 0.430470E-03 + fmf_dgemm : 0.294862E+00 0.526539E-02 + m_diagonalize : 0.120304E-02 0.214829E-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 : 0.169208E+00 0.302157E-02 + local pseudopotentials : 0.219107E-03 0.391262E-05 + non-local pseudopotentials : 0.930093E+00 0.166088E-01 + hartree potentials : 0.449872E-02 0.803343E-04 + ion-ion interaction : 0.779152E-03 0.139134E-04 + structure factors : 0.857382E-01 0.153104E-02 + phase factors : 0.197887E-04 0.353370E-06 + masking and packing : 0.206041E+00 0.367931E-02 + queue fft : 0.362617E+00 0.647530E-02 + queue fft (serial) : 0.196518E+00 0.350926E-02 + queue fft (message passing): 0.154189E+00 0.275337E-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 Oct 26 15:07:43 2010 <<< + + Task times cpu: 4.3s wall: 4.4s + + + 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 Oct 26 15:07:43 2010 <<< + ================ PSPW input data =================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + ionic motion = no + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + 2: Cl core charge: 7.0 lmax=2 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + 3: H core charge: 1.0 lmax=1 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + total charge= 0.000 + + atomic composition: + C : 1 Cl: 1 H : 3 + + initial position of ions: + 1 C ( 0.00000 0.00000 2.15669 ) - atomic mass= 12.000 + 2 Cl ( 0.00000 0.00000 -1.25580 ) - atomic mass= 34.969 + 3 H ( -1.11183 1.60769 2.80282 ) - atomic mass= 1.008 + 4 H ( -0.83638 -1.76672 2.80282 ) - atomic mass= 1.008 + 5 H ( 1.94822 0.15903 2.80282 ) - atomic mass= 1.008 + G.C. ( 0.00000 0.00000 1.86187 ) + C.O.M. ( 0.00000 0.00000 -0.19122 ) + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + ewald summation: cut radius= 6.37 and 1 + 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) + maximum iterations = 100 ( 10 inner 10 outer ) + + + + ================ iteration ========================= + >>> ITERATION STARTED AT Tue Oct 26 15:07:43 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2254228234E+02 -0.43518E-01 0.22771E-09 0.00000E+00 + 20 -0.2254228236E+02 -0.33936E-10 0.90302E-10 0.00000E+00 + *** tolerance ok. iteration terminated. + >>> ITERATION ENDED AT Tue Oct 26 15:07:44 2010 <<< + + + + ============= summary of results ================= + final position of ions: + 1 C ( 0.00000 0.00000 2.15669 ) - atomic mass= 12.000 + 2 Cl ( 0.00000 0.00000 -1.25580 ) - atomic mass= 34.969 + 3 H ( -1.11183 1.60769 2.80282 ) - atomic mass= 1.008 + 4 H ( -0.83638 -1.76672 2.80282 ) - atomic mass= 1.008 + 5 H ( 1.94822 0.15903 2.80282 ) - atomic mass= 1.008 + G.C. ( 0.00000 0.00000 1.86187 ) + C.O.M. ( 0.00000 0.00000 -0.19122 ) + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + + total energy : -0.2254228236E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114777984E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391263741E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037486E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + K.S. kinetic energy : 0.1104957120E+02 ( 0.15785E+01/electron) + K.S. V_l energy : -0.6055676035E+02 ( -0.86510E+01/electron) + K.S. V_nl energy : 0.2895373934E+01 ( 0.41362E+00/electron) + K.S. V_Hart energy : 0.4782527482E+02 ( 0.68322E+01/electron) + K.S. V_xc energy : -0.7328237577E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553395048E+01 + + orbital energies: + -0.2521703E+00 ( -6.862eV) + -0.2521789E+00 ( -6.862eV) + -0.3687102E+00 ( -10.033eV) + -0.3946207E+00 ( -10.738eV) + -0.3947239E+00 ( -10.741eV) + -0.6150268E+00 ( -16.736eV) + -0.7799581E+00 ( -21.224eV) + + Total PSPW energy : -0.2254228236E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0790 ) au +|mu| = 10.0813 au, 25.6225 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7672 ) au +|mu| = 0.7672 au, 1.9499 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + ----------------- + cputime in seconds + prologue : 0.215980052947998 + main loop : 0.351764917373657 + epilogue : 3.738713264465332E-002 + total : 0.605132102966309 + cputime/step: 1.758824586868286E-002 + + + +Time spent doing total step + FFTs : 0.213458E-01 0.106729E-02 + dot products : 0.387480E-01 0.193740E-02 + geodesic : 0.637603E-02 0.318801E-03 + ffm_dgemm : 0.198483E-01 0.992417E-03 + fmf_dgemm : 0.161948E-01 0.809741E-03 + m_diagonalize : 0.400543E-04 0.200272E-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 : 0.610793E-01 0.305396E-02 + local pseudopotentials : 0.435995E-02 0.217998E-03 + non-local pseudopotentials : 0.641081E-01 0.320541E-02 + hartree potentials : 0.415083E-03 0.207541E-04 + ion-ion interaction : 0.521898E-03 0.260949E-04 + structure factors : 0.434375E-02 0.217187E-03 + phase factors : 0.185013E-03 0.925064E-05 + masking and packing : 0.203563E-01 0.101781E-02 + queue fft : 0.129543E+00 0.647716E-02 + queue fft (serial) : 0.722488E-01 0.361244E-02 + queue fft (message passing): 0.517779E-01 0.258890E-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 Oct 26 15:07:44 2010 <<< + + Task times cpu: 0.6s wall: 0.6s + + + 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 Oct 26 15:07:44 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ====== Grassmann conjugate gradient iteration ====== + >>> ITERATION STARTED AT Tue Oct 26 15:07:44 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2254228238E+02 -0.17044E-07 0.50955E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:44 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114780284E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391263496E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747036795E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957056E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055675541E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895371366E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782526992E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328236719E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553395288E+01 + + orbital energies: + -0.2521705E+00 ( -6.862eV) + -0.2521791E+00 ( -6.862eV) + -0.3687103E+00 ( -10.033eV) + -0.3946209E+00 ( -10.738eV) + -0.3947240E+00 ( -10.741eV) + -0.6150268E+00 ( -16.736eV) + -0.7799587E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367820E-01 ( 0.916eV) + 0.3086709E-01 ( 0.840eV) + -0.1264917E-01 ( -0.344eV) + -0.2736364E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0811 au, 25.6220 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9504 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.215320E+00 + main loop : 0.132718E+00 + epilogue : 0.118930E-01 + total : 0.359931E+00 + cputime/step: 0.331795E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.157707E-01 0.394267E-02 + dot products : 0.883876E-02 0.220969E-02 + geodesic : 0.948715E-02 0.237179E-02 + ffm_dgemm : 0.952962E-03 0.238241E-03 + fmf_dgemm : 0.986790E-02 0.246698E-02 + m_diagonalize : 0.898828E-04 0.224707E-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 : 0.149188E-01 0.372970E-02 + local pseudopotentials : 0.205994E-03 0.514984E-04 + non-local pseudopotentials : 0.226808E-01 0.567019E-02 + hartree potentials : 0.395060E-03 0.987649E-04 + ion-ion interaction : 0.250816E-03 0.627041E-04 + structure factors : 0.209951E-02 0.524879E-03 + phase factors : 0.219335E-04 0.548338E-05 + masking and packing : 0.817242E-02 0.204311E-02 + queue fft : 0.247803E-01 0.619506E-02 + queue fft (serial) : 0.140716E-01 0.351789E-02 + queue fft (message passing): 0.983721E-02 0.245930E-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 Oct 26 15:07:44 2010 <<< + + Task times cpu: 0.3s wall: 0.4s + + + 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 Oct 26 15:07:44 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:44 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2254228238E+02 -0.17093E-08 0.17211E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:44 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114775721E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391263976E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037493E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957495E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055675950E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895366974E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782527951E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328237648E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394656E+01 + + orbital energies: + -0.2521700E+00 ( -6.862eV) + -0.2521786E+00 ( -6.862eV) + -0.3687099E+00 ( -10.033eV) + -0.3946207E+00 ( -10.738eV) + -0.3947239E+00 ( -10.741eV) + -0.6150266E+00 ( -16.736eV) + -0.7799582E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367850E-01 ( 0.916eV) + 0.3086690E-01 ( 0.840eV) + -0.1264916E-01 ( -0.344eV) + -0.2736324E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0810 au, 25.6220 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9505 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.215803E+00 + main loop : 0.146021E+00 + epilogue : 0.114470E-01 + total : 0.373271E+00 + cputime/step: 0.365053E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.158129E-01 0.395321E-02 + dot products : 0.194472E-01 0.486180E-02 + geodesic : 0.944901E-02 0.236225E-02 + ffm_dgemm : 0.953200E-03 0.238300E-03 + fmf_dgemm : 0.984811E-02 0.246203E-02 + m_diagonalize : 0.908355E-04 0.227089E-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 : 0.148077E-01 0.370193E-02 + local pseudopotentials : 0.206947E-03 0.517368E-04 + non-local pseudopotentials : 0.351040E-01 0.877601E-02 + hartree potentials : 0.380993E-03 0.952482E-04 + ion-ion interaction : 0.311852E-03 0.779629E-04 + structure factors : 0.210476E-02 0.526190E-03 + phase factors : 0.190725E-04 0.476812E-05 + masking and packing : 0.841417E-02 0.210354E-02 + queue fft : 0.248082E-01 0.620204E-02 + queue fft (serial) : 0.140992E-01 0.352481E-02 + queue fft (message passing): 0.985486E-02 0.246371E-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 Oct 26 15:07:44 2010 <<< + + Task times cpu: 0.4s wall: 0.4s + + + 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 Oct 26 15:07:44 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann diis iteration ============== + >>> ITERATION STARTED AT Tue Oct 26 15:07:45 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2254228238E+02 -0.36873E-09 0.46410E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:45 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774658E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264087E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037728E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957518E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676479E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895371151E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528174E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328237932E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394548E+01 + + orbital energies: + -0.2521699E+00 ( -6.862eV) + -0.2521785E+00 ( -6.862eV) + -0.3687098E+00 ( -10.033eV) + -0.3946207E+00 ( -10.738eV) + -0.3947238E+00 ( -10.741eV) + -0.6150265E+00 ( -16.736eV) + -0.7799581E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367860E-01 ( 0.916eV) + 0.3086682E-01 ( 0.840eV) + -0.1264922E-01 ( -0.344eV) + -0.2736314E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0810 au, 25.6220 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9505 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.210194E+00 + main loop : 0.142971E+00 + epilogue : 0.126359E-01 + total : 0.365801E+00 + cputime/step: 0.357428E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.160384E-01 0.400960E-02 + dot products : 0.176109E-01 0.440272E-02 + geodesic : 0.181873E-01 0.454682E-02 + ffm_dgemm : 0.105667E-02 0.264168E-03 + fmf_dgemm : 0.101337E-01 0.253343E-02 + m_diagonalize : 0.920276E-04 0.230069E-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 : 0.160339E-01 0.400847E-02 + local pseudopotentials : 0.207901E-03 0.519753E-04 + non-local pseudopotentials : 0.228691E-01 0.571728E-02 + hartree potentials : 0.519991E-03 0.129998E-03 + ion-ion interaction : 0.251055E-03 0.627637E-04 + structure factors : 0.211453E-02 0.528634E-03 + phase factors : 0.190725E-04 0.476812E-05 + masking and packing : 0.822106E-02 0.205527E-02 + queue fft : 0.251029E-01 0.627571E-02 + queue fft (serial) : 0.141126E-01 0.352814E-02 + queue fft (message passing): 0.101340E-01 0.253351E-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 Oct 26 15:07:45 2010 <<< + + Task times cpu: 0.4s wall: 0.4s + + + 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 Oct 26 15:07:45 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ======= Stiefel conjugate gradient iteration ======= + >>> ITERATION STARTED AT Tue Oct 26 15:07:45 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2254228238E+02 -0.15371E-09 0.32501E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:45 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114775679E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391263985E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037646E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957683E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055675977E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895365416E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782527970E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328237851E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394557E+01 + + orbital energies: + -0.2521700E+00 ( -6.862eV) + -0.2521786E+00 ( -6.862eV) + -0.3687099E+00 ( -10.033eV) + -0.3946207E+00 ( -10.738eV) + -0.3947239E+00 ( -10.741eV) + -0.6150266E+00 ( -16.736eV) + -0.7799582E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367864E-01 ( 0.916eV) + 0.3086677E-01 ( 0.840eV) + -0.1264929E-01 ( -0.344eV) + -0.2736315E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0810 au, 25.6220 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9505 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.206910E+00 + main loop : 0.134397E+00 + epilogue : 0.115681E-01 + total : 0.352875E+00 + cputime/step: 0.335993E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.162968E-01 0.407421E-02 + dot products : 0.907385E-02 0.226846E-02 + geodesic : 0.169492E-02 0.423729E-03 + ffm_dgemm : 0.896934E-03 0.224233E-03 + fmf_dgemm : 0.987577E-02 0.246894E-02 + m_diagonalize : 0.729551E-04 0.182388E-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 : 0.148251E-01 0.370628E-02 + local pseudopotentials : 0.211954E-03 0.529885E-04 + non-local pseudopotentials : 0.228343E-01 0.570858E-02 + hartree potentials : 0.401020E-03 0.100255E-03 + ion-ion interaction : 0.250101E-03 0.625253E-04 + structure factors : 0.210762E-02 0.526905E-03 + phase factors : 0.178804E-04 0.447010E-05 + masking and packing : 0.920358E-02 0.230090E-02 + queue fft : 0.249638E-01 0.624096E-02 + queue fft (serial) : 0.140313E-01 0.350782E-02 + queue fft (message passing): 0.100578E-01 0.251444E-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 Oct 26 15:07:45 2010 <<< + + Task times cpu: 0.3s wall: 0.4s + + + 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 Oct 26 15:07:45 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + Kohn-Sham scf parameters: + Kohn-Sham algorithm = conjugate gradient + Kohn-Sham iterations = 5 ( 1 outer) + SCF algorithm = simple mixing + SCF mixing type = potential + SCF mixing parameter = 0.2500 + Kerker damping = 0.0000 + + + + + +== Energy Calculation == + + + ======= Kohn-Sham scf iteration (potential) ======== + >>> ITERATION STARTED AT Tue Oct 26 15:07:45 2010 <<< + iter. Energy DeltaE DeltaRho DeltaV + --------------------------------------------------------------------- + 1 -0.2254228238E+02 -0.11137E-09 0.21267E-12 0.23459E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:45 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774636E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264093E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037784E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957694E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676243E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895367018E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528186E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238028E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394457E+01 + + orbital energies: + -0.2521700E+00 ( -6.862eV) + -0.2521786E+00 ( -6.862eV) + -0.3687098E+00 ( -10.033eV) + -0.3946206E+00 ( -10.738eV) + -0.3947237E+00 ( -10.741eV) + -0.6150264E+00 ( -16.736eV) + -0.7799582E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367871E-01 ( 0.916eV) + 0.3086673E-01 ( 0.840eV) + -0.1264934E-01 ( -0.344eV) + -0.2736305E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0810 au, 25.6219 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9505 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.208101E+00 + main loop : 0.166014E+00 + epilogue : 0.114501E-01 + total : 0.385565E+00 + cputime/step: 0.830070E-01 ( 2 evalulations, 0 linesearches) + + +Time spent doing total step + FFTs : 0.335145E-01 0.167572E-01 + dot products : 0.229459E-01 0.114730E-01 + geodesic : 0.000000E+00 0.000000E+00 + ffm_dgemm : 0.658990E-03 0.329495E-03 + fmf_dgemm : 0.163102E-02 0.815511E-03 + m_diagonalize : 0.891675E-04 0.445838E-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 : 0.116558E-01 0.582790E-02 + local pseudopotentials : 0.208855E-03 0.104427E-03 + non-local pseudopotentials : 0.382264E-01 0.191132E-01 + hartree potentials : 0.920296E-02 0.460148E-02 + ion-ion interaction : 0.267982E-03 0.133991E-03 + structure factors : 0.363183E-02 0.181592E-02 + phase factors : 0.181198E-04 0.905991E-05 + masking and packing : 0.104174E-01 0.520870E-02 + queue fft : 0.124288E-01 0.621438E-02 + queue fft (serial) : 0.701778E-02 0.350889E-02 + queue fft (message passing): 0.496856E-02 0.248428E-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 Oct 26 15:07:46 2010 <<< + + Task times cpu: 0.4s wall: 0.4s + + + 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 Oct 26 15:07:46 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + Kohn-Sham scf parameters: + Kohn-Sham algorithm = conjugate gradient + Kohn-Sham iterations = 5 ( 1 outer) + SCF algorithm = Anderson potential mixing + SCF mixing type = potential + SCF mixing parameter = 0.2500 + Kerker damping = 0.0000 + + + + + +== Energy Calculation == + + + ======= Kohn-Sham scf iteration (potential) ======== + >>> ITERATION STARTED AT Tue Oct 26 15:07:46 2010 <<< + iter. Energy DeltaE DeltaRho DeltaV + --------------------------------------------------------------------- + 1 -0.2254228238E+02 -0.44430E-10 0.18068E-13 0.34981E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:46 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774683E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264088E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037780E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957684E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676244E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895367185E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528176E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238022E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394467E+01 + + orbital energies: + -0.2521700E+00 ( -6.862eV) + -0.2521786E+00 ( -6.862eV) + -0.3687098E+00 ( -10.033eV) + -0.3946206E+00 ( -10.738eV) + -0.3947237E+00 ( -10.741eV) + -0.6150264E+00 ( -16.736eV) + -0.7799582E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367869E-01 ( 0.916eV) + 0.3086668E-01 ( 0.840eV) + -0.1264938E-01 ( -0.344eV) + -0.2736305E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0810 au, 25.6219 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9505 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.207626E+00 + main loop : 0.150304E+00 + epilogue : 0.114889E-01 + total : 0.369419E+00 + cputime/step: 0.751520E-01 ( 2 evalulations, 0 linesearches) + + +Time spent doing total step + FFTs : 0.321116E-01 0.160558E-01 + dot products : 0.117930E-01 0.589648E-02 + geodesic : 0.000000E+00 0.000000E+00 + ffm_dgemm : 0.658752E-03 0.329376E-03 + fmf_dgemm : 0.163484E-02 0.817418E-03 + m_diagonalize : 0.932207E-04 0.466103E-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 : 0.899696E-02 0.449848E-02 + local pseudopotentials : 0.206947E-03 0.103474E-03 + non-local pseudopotentials : 0.346065E-01 0.173032E-01 + hartree potentials : 0.303030E-03 0.151515E-03 + ion-ion interaction : 0.271797E-03 0.135899E-03 + structure factors : 0.366068E-02 0.183034E-02 + phase factors : 0.188341E-04 0.941703E-05 + masking and packing : 0.102200E-01 0.510999E-02 + queue fft : 0.124302E-01 0.621510E-02 + queue fft (serial) : 0.707858E-02 0.353929E-02 + queue fft (message passing): 0.492253E-02 0.246127E-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 Oct 26 15:07:46 2010 <<< + + Task times cpu: 0.3s wall: 0.4s + + + 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 Oct 26 15:07:46 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + Kohn-Sham scf parameters: + Kohn-Sham algorithm = conjugate gradient + Kohn-Sham iterations = 5 ( 1 outer) + SCF algorithm = Johnson-Pulay mixing + SCF mixing type = potential + SCF mixing parameter = 0.2500 + Kerker damping = 0.0000 + + + + + +== Energy Calculation == + + + ======= Kohn-Sham scf iteration (potential) ======== + >>> ITERATION STARTED AT Tue Oct 26 15:07:46 2010 <<< + iter. Energy DeltaE DeltaRho DeltaV + --------------------------------------------------------------------- + 1 -0.2254228238E+02 -0.14989E-10 0.61031E-14 0.68705E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:46 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774785E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264077E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037772E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957675E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676226E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895367187E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528155E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238010E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394481E+01 + + orbital energies: + -0.2521700E+00 ( -6.862eV) + -0.2521786E+00 ( -6.862eV) + -0.3687098E+00 ( -10.033eV) + -0.3946206E+00 ( -10.738eV) + -0.3947238E+00 ( -10.741eV) + -0.6150264E+00 ( -16.736eV) + -0.7799582E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367870E-01 ( 0.916eV) + 0.3086668E-01 ( 0.840eV) + -0.1264938E-01 ( -0.344eV) + -0.2736306E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0810 au, 25.6219 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9505 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.216681E+00 + main loop : 0.139159E+00 + epilogue : 0.114300E-01 + total : 0.367270E+00 + cputime/step: 0.695795E-01 ( 2 evalulations, 0 linesearches) + + +Time spent doing total step + FFTs : 0.322239E-01 0.161120E-01 + dot products : 0.120452E-01 0.602261E-02 + geodesic : 0.000000E+00 0.000000E+00 + ffm_dgemm : 0.658276E-03 0.329138E-03 + fmf_dgemm : 0.160694E-02 0.803471E-03 + m_diagonalize : 0.898818E-04 0.449409E-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 : 0.891161E-02 0.445580E-02 + local pseudopotentials : 0.206947E-03 0.103474E-03 + non-local pseudopotentials : 0.343392E-01 0.171696E-01 + hartree potentials : 0.311852E-03 0.155926E-03 + ion-ion interaction : 0.275135E-03 0.137568E-03 + structure factors : 0.366974E-02 0.183487E-02 + phase factors : 0.190725E-04 0.953624E-05 + masking and packing : 0.102033E-01 0.510164E-02 + queue fft : 0.124958E-01 0.624788E-02 + queue fft (serial) : 0.701302E-02 0.350651E-02 + queue fft (message passing): 0.503937E-02 0.251969E-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 Oct 26 15:07:46 2010 <<< + + Task times cpu: 0.4s wall: 0.4s + + + 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 Oct 26 15:07:46 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ======= Projected Grassmann lmbfgs iteration ======= + >>> ITERATION STARTED AT Tue Oct 26 15:07:47 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2254228238E+02 -0.11788E-10 0.67014E-14 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:47 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774894E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264066E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037768E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957676E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676221E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895367232E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528133E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238004E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394490E+01 + + orbital energies: + -0.2521700E+00 ( -6.862eV) + -0.2521786E+00 ( -6.862eV) + -0.3687099E+00 ( -10.033eV) + -0.3946206E+00 ( -10.738eV) + -0.3947238E+00 ( -10.741eV) + -0.6150265E+00 ( -16.736eV) + -0.7799582E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367869E-01 ( 0.916eV) + 0.3086663E-01 ( 0.840eV) + -0.1264941E-01 ( -0.344eV) + -0.2736307E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0810 au, 25.6219 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9505 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.209589E+00 + main loop : 0.135433E+00 + epilogue : 0.114410E-01 + total : 0.356463E+00 + cputime/step: 0.338582E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.159070E-01 0.397676E-02 + dot products : 0.106755E-01 0.266888E-02 + geodesic : 0.954032E-02 0.238508E-02 + ffm_dgemm : 0.956775E-03 0.239194E-03 + fmf_dgemm : 0.971555E-02 0.242889E-02 + m_diagonalize : 0.910749E-04 0.227687E-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 : 0.149889E-01 0.374722E-02 + local pseudopotentials : 0.205994E-03 0.514984E-04 + non-local pseudopotentials : 0.246525E-01 0.616312E-02 + hartree potentials : 0.386000E-03 0.964999E-04 + ion-ion interaction : 0.252008E-03 0.630021E-04 + structure factors : 0.207639E-02 0.519097E-03 + phase factors : 0.181188E-04 0.452970E-05 + masking and packing : 0.818124E-02 0.204531E-02 + queue fft : 0.252521E-01 0.631302E-02 + queue fft (serial) : 0.145236E-01 0.363090E-02 + queue fft (message passing): 0.986321E-02 0.246580E-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 Oct 26 15:07:47 2010 <<< + + Task times cpu: 0.3s wall: 0.4s + + + 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 Oct 26 15:07:47 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============= Stiefel lmbfgs iteration ============= + >>> ITERATION STARTED AT Tue Oct 26 15:07:47 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2254228238E+02 -0.10093E-10 0.35338E-14 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:47 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2254228238E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774917E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264064E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037767E+01 ( -0.82101E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1104957672E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676216E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895367245E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528128E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238004E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394494E+01 + + orbital energies: + -0.2521700E+00 ( -6.862eV) + -0.2521786E+00 ( -6.862eV) + -0.3687099E+00 ( -10.033eV) + -0.3946206E+00 ( -10.738eV) + -0.3947238E+00 ( -10.741eV) + -0.6150265E+00 ( -16.736eV) + -0.7799582E+00 ( -21.224eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.3367871E-01 ( 0.916eV) + 0.3086664E-01 ( 0.840eV) + -0.1264941E-01 ( -0.344eV) + -0.2736307E-01 ( -0.745eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2254228238E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0000, 0.5341 ) +spin down ( -0.0001, 0.0000, 0.5341 ) + total ( -0.0001, 0.0000, 0.5341 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2066, -0.0502, -10.0788 ) au +|mu| = 10.0810 au, 25.6219 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0010, -0.0001, 0.7674 ) au +|mu| = 0.7674 au, 1.9505 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.207998E+00 + main loop : 0.136248E+00 + epilogue : 0.115249E-01 + total : 0.355771E+00 + cputime/step: 0.340620E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.164592E-01 0.411480E-02 + dot products : 0.101091E-01 0.252727E-02 + geodesic : 0.170588E-02 0.426471E-03 + ffm_dgemm : 0.805142E-03 0.201285E-03 + fmf_dgemm : 0.987815E-02 0.246954E-02 + m_diagonalize : 0.686646E-04 0.171661E-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 : 0.148160E-01 0.370401E-02 + local pseudopotentials : 0.203848E-03 0.509620E-04 + non-local pseudopotentials : 0.240841E-01 0.602102E-02 + hartree potentials : 0.388861E-03 0.972152E-04 + ion-ion interaction : 0.381947E-03 0.954866E-04 + structure factors : 0.209212E-02 0.523031E-03 + phase factors : 0.181188E-04 0.452970E-05 + masking and packing : 0.833788E-02 0.208447E-02 + queue fft : 0.248804E-01 0.622010E-02 + queue fft (serial) : 0.140632E-01 0.351581E-02 + queue fft (message passing): 0.995763E-02 0.248941E-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 Oct 26 15:07:47 2010 <<< + + Task times cpu: 0.3s wall: 0.4s + + + 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 Oct 26 15:07:47 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 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-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:47 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2265982652E+02 -0.13504E-05 0.31709E-03 + 20 -0.2265982820E+02 -0.83570E-07 0.20531E-07 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:48 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2265982820E+02 ( -0.45320E+01/ion) + total orbital energy: -0.6117914806E+01 ( -0.87399E+00/electron) + hartree energy : 0.2400685856E+02 ( 0.34296E+01/electron) + exc-corr energy : -0.5891632954E+01 ( -0.84166E+00/electron) + ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) + + kinetic (planewave) : 0.1119277542E+02 ( 0.15990E+01/electron) + V_local (planewave) : -0.6075804375E+02 ( -0.86797E+01/electron) + V_nl (planewave) : 0.2886281575E+01 ( 0.41233E+00/electron) + V_Coul (planewave) : 0.4801371711E+02 ( 0.68591E+01/electron) + V_xc. (planewave) : -0.7452645167E+01 ( -0.10647E+01/electron) + Virial Coefficient : -0.1546594975E+01 + + orbital energies: + -0.2516805E+00 ( -6.849eV) + -0.2517095E+00 ( -6.849eV) + -0.3665835E+00 ( -9.975eV) + -0.3969146E+00 ( -10.801eV) + -0.3971150E+00 ( -10.806eV) + -0.6157263E+00 ( -16.755eV) + -0.7792280E+00 ( -21.204eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.2702721E-01 ( 0.735eV) + 0.2583304E-01 ( 0.703eV) + -0.1665206E-01 ( -0.453eV) + -0.3069570E-01 ( -0.835eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2265982820E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.5345 ) +spin down ( 0.0000, 0.0000, 0.5345 ) + total ( 0.0000, 0.0000, 0.5345 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2062, -0.0500, -10.0847 ) au +|mu| = 10.0869 au, 25.6369 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0006, 0.0002, 0.7615 ) au +|mu| = 0.7615 au, 1.9355 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.210226E+00 + main loop : 0.178723E+01 + epilogue : 0.113411E-01 + total : 0.200879E+01 + cputime/step: 0.525655E-01 ( 34 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.498659E+00 0.146665E-01 + dot products : 0.162291E+00 0.477327E-02 + geodesic : 0.193817E+00 0.570049E-02 + ffm_dgemm : 0.144542E-01 0.425122E-03 + fmf_dgemm : 0.175938E+00 0.517465E-02 + m_diagonalize : 0.730268E-03 0.214785E-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 : 0.378230E+00 0.111244E-01 + local pseudopotentials : 0.209093E-03 0.614980E-05 + non-local pseudopotentials : 0.372150E+00 0.109456E-01 + hartree potentials : 0.279379E-02 0.821703E-04 + ion-ion interaction : 0.515938E-03 0.151746E-04 + structure factors : 0.338085E-01 0.994367E-03 + phase factors : 0.197877E-04 0.581992E-06 + masking and packing : 0.913491E-01 0.268674E-02 + queue fft : 0.226466E+00 0.666075E-02 + queue fft (serial) : 0.123784E+00 0.364070E-02 + queue fft (message passing): 0.954861E-01 0.280842E-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 Oct 26 15:07:49 2010 <<< + + Task times cpu: 2.0s wall: 2.0s + + + 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 Oct 26 15:07:49 2010 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:C.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + pseudopotential is not correctly formatted:Cl.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = aperiodic (version4) + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:53 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2265842569E+02 -0.18935E-07 0.15172E-05 + 20 -0.2265842570E+02 -0.10098E-07 0.72351E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:54 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2265842570E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274063946E+01 ( -0.89629E+00/electron) + hartree energy : 0.3752700814E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890998766E+01 ( -0.84157E+00/electron) + ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) + + kinetic (planewave) : 0.1118730207E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794979523E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886247409E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505401628E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451834474E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560820107E+01 + + orbital energies: + -0.2625959E+00 ( -7.146eV) + -0.2626244E+00 ( -7.146eV) + -0.3777725E+00 ( -10.280eV) + -0.4081444E+00 ( -11.106eV) + -0.4083414E+00 ( -11.112eV) + -0.6272139E+00 ( -17.067eV) + -0.7903395E+00 ( -21.506eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.1636275E-01 ( 0.445eV) + 0.1448812E-01 ( 0.394eV) + -0.2728769E-01 ( -0.743eV) + -0.4240083E-01 ( -1.154eV) + + + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2265842570E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.5357 ) +spin down ( 0.0000, 0.0000, 0.5357 ) + total ( 0.0000, 0.0000, 0.5357 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2059, -0.0500, -10.1007 ) au +|mu| = 10.1029 au, 25.6776 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0003, 0.0002, 0.7455 ) au +|mu| = 0.7455 au, 1.8948 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.429590E+01 + main loop : 0.145240E+01 + epilogue : 0.117791E-01 + total : 0.576008E+01 + cputime/step: 0.558616E-01 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.543735E+00 0.209129E-01 + dot products : 0.100754E+00 0.387517E-02 + geodesic : 0.139937E+00 0.538218E-02 + ffm_dgemm : 0.101412E-01 0.390045E-03 + fmf_dgemm : 0.127698E+00 0.491146E-02 + m_diagonalize : 0.583398E-03 0.224384E-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 : 0.311945E+00 0.119979E-01 + local pseudopotentials : 0.174932E-01 0.672817E-03 + non-local pseudopotentials : 0.211582E+00 0.813777E-02 + hartree potentials : 0.000000E+00 0.000000E+00 + ion-ion interaction : 0.000000E+00 0.000000E+00 + structure factors : 0.185683E-01 0.714165E-03 + phase factors : 0.228872E-04 0.880276E-06 + masking and packing : 0.574570E-01 0.220988E-02 + queue fft : 0.167655E+00 0.644827E-02 + queue fft (serial) : 0.936982E-01 0.360378E-02 + queue fft (message passing): 0.682054E-01 0.262329E-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 Oct 26 15:07:55 2010 <<< + + Task times cpu: 5.6s wall: 5.8s + + + 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 Oct 26 15:07:55 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + initializing pspw_APC data structure + ------------------------------------ + nga, ngs: 3 15 + Gc : 2.50000000000000 + APC gamma: 1 0.600000000000000 + APC gamma: 2 0.900000000000000 + APC gamma: 3 1.35000000000000 + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = aperiodic (version4) + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:55 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2265842570E+02 -0.35003E-08 0.38355E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:55 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2265842570E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274065426E+01 ( -0.89630E+00/electron) + hartree energy : 0.3752700639E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890997718E+01 ( -0.84157E+00/electron) + ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) + + kinetic (planewave) : 0.1118729754E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794978937E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886246773E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505401277E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451833148E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560820467E+01 + + orbital energies: + -0.2625964E+00 ( -7.146eV) + -0.2626250E+00 ( -7.146eV) + -0.3777728E+00 ( -10.280eV) + -0.4081440E+00 ( -11.106eV) + -0.4083410E+00 ( -11.112eV) + -0.6272138E+00 ( -17.067eV) + -0.7903398E+00 ( -21.506eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.1636270E-01 ( 0.445eV) + 0.1448785E-01 ( 0.394eV) + -0.2728758E-01 ( -0.743eV) + -0.4240110E-01 ( -1.154eV) + + + +== C.psp1 expansion coefficients == + +ATOM S P D F +C : 0.68658E+00 -0.40340E-02 + + + +== Cl.psp1 expansion coefficients == + +ATOM S P D F +Cl : 0.41128E+00 -0.72121E-03 + + + +== H.psp1 expansion coefficients == + +ATOM S P D F +H : 0.12780E+01 + + + atomic orbitals are not correctly formatted:C.aorb + + Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.aorb + atomic orbitals are not correctly formatted:Cl.aorb + + Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.aorb + atomic orbitals are not correctly formatted:H.aorb + + Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.aorb + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** (Virtual Orbitals) ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Oct 26 15:07 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C 0.000000 0.000000 1.141269 +Cl 0.000000 0.000000 -0.664540 +H -0.588356 0.850753 1.483189 +H -0.442596 -0.934908 1.483189 +H 1.030952 0.084155 1.483189 + + + ===================================================== + | POPULATION ANALYSIS OF VIRTUAL MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32051E+00 E=-0.42401E-01 ( -1.154eV) + +NO ATOM L POPULATION + s + 1 C 0 0.02160 0.14698 + px py pz + 1 C 1 0.21787 -0.00007 0.00020 0.46677 + s + 2 Cl 0 0.00564 -0.07511 + px py pz + 2 Cl 1 0.27284 0.00004 -0.00011 0.52235 + s + 3 H 0 0.16021 -0.40027 + s + 4 H 0 0.16074 -0.40092 + s + 5 H 0 0.16109 -0.40136 + + +=== DISTRIBUTION === + + 1(C ) 0.2395 2(Cl ) 0.2785 3(H ) 0.1602 4(H ) 0.1607 + 5(H ) 0.1611 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.5093 0.4907 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20947E+00 E=-0.27288E-01 ( -0.743eV) + +NO ATOM L POPULATION + s + 1 C 0 0.02297 -0.15154 + px py pz + 1 C 1 0.64789 0.00019 0.00020 -0.80492 + s + 2 Cl 0 0.00628 0.07922 + px py pz + 2 Cl 1 0.25077 -0.00010 -0.00005 -0.50077 + s + 3 H 0 0.02396 -0.15481 + s + 4 H 0 0.02410 -0.15524 + s + 5 H 0 0.02403 -0.15503 + + +=== DISTRIBUTION === + + 1(C ) 0.6709 2(Cl ) 0.2570 3(H ) 0.0240 4(H ) 0.0241 + 5(H ) 0.0240 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1013 0.8987 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45275E-01 E= 0.14488E-01 ( 0.394eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00031 + px py pz + 1 C 1 0.00927 -0.09198 -0.02425 -0.01495 + s + 2 Cl 0 0.00000 -0.00204 + px py pz + 2 Cl 1 0.01418 0.11449 0.03137 0.00944 + s + 3 H 0 0.06310 0.25120 + s + 4 H 0 0.26050 0.51039 + s + 5 H 0 0.65294 -0.80805 + + +=== DISTRIBUTION === + + 1(C ) 0.0093 2(Cl ) 0.0142 3(H ) 0.0631 4(H ) 0.2605 + 5(H ) 0.6529 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.9765 0.0235 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.47462E-01 E= 0.16363E-01 ( 0.445eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00127 -0.03563 + px py pz + 1 C 1 0.29058 -0.00392 -0.00067 0.53904 + s + 2 Cl 0 0.00120 0.03468 + px py pz + 2 Cl 1 0.01536 0.00577 -0.00592 -0.12367 + s + 3 H 0 0.28681 0.53555 + s + 4 H 0 0.20807 0.45614 + s + 5 H 0 0.19671 0.44351 + + +=== DISTRIBUTION === + + 1(C ) 0.2919 2(Cl ) 0.0166 3(H ) 0.2868 4(H ) 0.2081 + 5(H ) 0.1967 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.6941 0.3059 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 1.21145 0.04584 1.16561 + 1 C DOWN 1.21145 0.04584 1.16561 + 2 Cl UP 0.56628 0.01312 0.55316 + 2 Cl DOWN 0.56628 0.01312 0.55316 + 3 H UP 0.53409 0.53409 + 3 H DOWN 0.53409 0.53409 + 4 H UP 0.65340 0.65340 + 4 H DOWN 0.65340 0.65340 + 5 H UP 1.03477 1.03477 + 5 H DOWN 1.03477 1.03477 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 57.03% 42.97% 0.00% 0.00% + UP 57.03% 42.97% 0.00% 0.00% + TOTAL 57.03% 42.97% 0.00% 0.00% + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2265842570E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.5357 ) +spin down ( 0.0000, 0.0000, 0.5357 ) + total ( 0.0000, 0.0000, 0.5357 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2059, -0.0500, -10.1007 ) au +|mu| = 10.1029 au, 25.6776 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0003, 0.0002, 0.7455 ) au +|mu| = 0.7455 au, 1.8948 Debye + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Oct 26 15:07 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C 0.000000 0.000000 1.141269 +Cl 0.000000 0.000000 -0.664540 +H -0.588356 0.850753 1.483189 +H -0.442596 -0.934908 1.483189 +H 1.030952 0.084155 1.483189 + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90226E+00 E=-0.26260E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00004 + px py pz + 1 C 1 0.02494 -0.02052 0.15660 -0.00001 + s + 2 Cl 0 0.00000 0.00001 + px py pz + 2 Cl 1 0.93260 0.12516 -0.95757 0.00003 + s + 3 H 0 0.02239 -0.14962 + s + 4 H 0 0.02001 0.14144 + s + 5 H 0 0.00007 0.00816 + + +=== DISTRIBUTION === + + 1(C ) 0.0249 2(Cl ) 0.9326 3(H ) 0.0224 4(H ) 0.0200 + 5(H ) 0.0001 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0425 0.9575 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.90231E+00 E=-0.26262E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00004 + px py pz + 1 C 1 0.02485 0.15631 0.02041 0.00005 + s + 2 Cl 0 0.00000 -0.00007 + px py pz + 2 Cl 1 0.93280 -0.95767 -0.12518 -0.00013 + s + 3 H 0 0.00591 0.07687 + s + 4 H 0 0.00829 0.09103 + s + 5 H 0 0.02816 -0.16780 + + +=== DISTRIBUTION === + + 1(C ) 0.0248 2(Cl ) 0.9328 3(H ) 0.0059 4(H ) 0.0083 + 5(H ) 0.0282 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0424 0.9576 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.11616E+01 E=-0.37777E+00 ( -10.280eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00063 0.02504 + px py pz + 1 C 1 0.36286 0.00018 -0.00029 -0.60238 + s + 2 Cl 0 0.01869 0.13672 + px py pz + 2 Cl 1 0.53138 -0.00004 -0.00011 0.72896 + s + 3 H 0 0.02887 0.16991 + s + 4 H 0 0.02878 0.16964 + s + 5 H 0 0.02880 0.16969 + + +=== DISTRIBUTION === + + 1(C ) 0.3635 2(Cl ) 0.5501 3(H ) 0.0289 4(H ) 0.0288 + 5(H ) 0.0288 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1058 0.8942 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40814E+00 ( -11.106eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00005 + px py pz + 1 C 1 0.58495 0.13537 -0.75275 0.00018 + s + 2 Cl 0 0.00000 -0.00003 + px py pz + 2 Cl 1 0.10311 0.05681 -0.31603 -0.00025 + s + 3 H 0 0.17226 0.41504 + s + 4 H 0 0.13776 -0.37115 + s + 5 H 0 0.00193 -0.04391 + + +=== DISTRIBUTION === + + 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1378 + 5(H ) 0.0019 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3119 0.6881 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40834E+00 ( -11.112eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px py pz + 1 C 1 0.58518 -0.75290 -0.13535 -0.00006 + s + 2 Cl 0 0.00000 0.00001 + px py pz + 2 Cl 1 0.10294 -0.31578 -0.05677 0.00010 + s + 3 H 0 0.03568 -0.18890 + s + 4 H 0 0.07026 -0.26506 + s + 5 H 0 0.20594 0.45381 + + +=== DISTRIBUTION === + + 1(C ) 0.5852 2(Cl ) 0.1029 3(H ) 0.0357 4(H ) 0.0703 + 5(H ) 0.2059 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3119 0.6881 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.18504E+01 E=-0.62721E+00 ( -17.067eV) + +NO ATOM L POPULATION + s + 1 C 0 0.30410 0.55146 + px py pz + 1 C 1 0.06641 -0.00003 0.00003 -0.25770 + s + 2 Cl 0 0.09449 -0.30739 + px py pz + 2 Cl 1 0.06886 0.00004 0.00000 -0.26242 + s + 3 H 0 0.15534 0.39413 + s + 4 H 0 0.15539 0.39420 + s + 5 H 0 0.15540 0.39421 + + +=== DISTRIBUTION === + + 1(C ) 0.3705 2(Cl ) 0.1634 3(H ) 0.1553 4(H ) 0.1554 + 5(H ) 0.1554 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.8647 0.1353 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.17797E+01 E=-0.79034E+00 ( -21.506eV) + +NO ATOM L POPULATION + s + 1 C 0 0.21565 -0.46438 + px py pz + 1 C 1 0.07884 0.00001 -0.00002 -0.28079 + s + 2 Cl 0 0.44753 -0.66898 + px py pz + 2 Cl 1 0.03895 0.00002 -0.00001 0.19735 + s + 3 H 0 0.07300 -0.27018 + s + 4 H 0 0.07302 -0.27022 + s + 5 H 0 0.07301 -0.27021 + + +=== DISTRIBUTION === + + 1(C ) 0.2945 2(Cl ) 0.4865 3(H ) 0.0730 4(H ) 0.0730 + 5(H ) 0.0730 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.8822 0.1178 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 2.24841 0.52038 1.72803 + 1 C DOWN 2.24841 0.52038 1.72803 + 2 Cl UP 3.27134 0.56072 2.71062 + 2 Cl DOWN 3.27134 0.56072 2.71062 + 3 H UP 0.49344 0.49344 + 3 H DOWN 0.49344 0.49344 + 4 H UP 0.49350 0.49350 + 4 H DOWN 0.49350 0.49350 + 5 H UP 0.49331 0.49331 + 5 H DOWN 0.49331 0.49331 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 36.59% 63.41% 0.00% 0.00% + UP 36.59% 63.41% 0.00% 0.00% + TOTAL 36.59% 63.41% 0.00% 0.00% + + ************************************************************* + ** ** + ** PSPW Atomic Point Charge (APC) Analysis ** + ** ** + ** Point charge analysis based on paper by P.E. Blochl ** + ** (J. Chem. Phys. vol 103, page 7422, 1995) ** + ** ** + ************************************************************* + + pspw_APC data structure + ----------------------- + nga, ngs: 3 15 + Gc : 2.50000000000000 + APC gamma: 1 0.600000000000000 + APC gamma: 2 0.900000000000000 + APC gamma: 3 1.35000000000000 + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + -- ---- ------- ------- ------- + 1 C -3.791 4.000 0.209 + 2 Cl -7.166 7.000 -0.166 + 3 H -1.014 1.000 -0.014 + 4 H -1.014 1.000 -0.014 + 5 H -1.014 1.000 -0.014 + Total Q -14.000 14.000 0.000 + + + gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + -- ---- ------- ------- ------- ------- + 1 C 4.000 0.257 -0.930 -3.118 + 2 Cl 7.000 -3.847 8.967 -12.287 + 3 H 1.000 -0.983 1.106 -1.137 + 4 H 1.000 -0.984 1.108 -1.138 + 5 H 1.000 -0.987 1.114 -1.141 + + +=== Electric Field at Atoms === + + 1 C Atomic Electric Field =( 0.00064 -0.00028 0.10114 ) + (ion) =( 0.00000 0.00000 0.37896 ) + (electronic) =( 0.00064 -0.00028 -0.27783 ) + 2 Cl Atomic Electric Field =( -0.00027 0.00006 -0.05527 ) + (ion) =( 0.00000 0.00000 -0.47668 ) + (electronic) =( -0.00027 0.00006 0.42142 ) + 3 H Atomic Electric Field =( -0.02432 0.02419 -0.00739 ) + (ion) =( -0.68078 0.98439 0.60698 ) + (electronic) =( 0.65645 -0.96020 -0.61437 ) + 4 H Atomic Electric Field =( -0.01735 -0.02923 -0.00750 ) + (ion) =( -0.51212 -1.08176 0.60698 ) + (electronic) =( 0.49476 1.05253 -0.61448 ) + 5 H Atomic Electric Field =( 0.03476 -0.00397 -0.00663 ) + (ion) =( 1.19289 0.09737 0.60698 ) + (electronic) =( -1.15813 -0.10134 -0.61361 ) + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.122238E+00 + main loop : 0.111296E+01 + epilogue : 0.626979E-01 + total : 0.129789E+01 + cputime/step: 0.278239E+00 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.887463E-01 0.221866E-01 + dot products : 0.490290E-01 0.122572E-01 + geodesic : 0.986814E-02 0.246704E-02 + ffm_dgemm : 0.940087E-03 0.235022E-03 + fmf_dgemm : 0.978875E-02 0.244719E-02 + m_diagonalize : 0.979890E-04 0.244973E-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 : 0.526059E-01 0.131515E-01 + local pseudopotentials : 0.173180E-01 0.432950E-02 + non-local pseudopotentials : 0.332427E-01 0.831068E-02 + hartree potentials : 0.000000E+00 0.000000E+00 + ion-ion interaction : 0.000000E+00 0.000000E+00 + structure factors : 0.352554E-01 0.881385E-02 + phase factors : 0.598411E-04 0.149603E-04 + masking and packing : 0.204563E-01 0.511408E-02 + queue fft : 0.248573E-01 0.621432E-02 + queue fft (serial) : 0.140484E-01 0.351211E-02 + queue fft (message passing): 0.991854E-02 0.247964E-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 Oct 26 15:07:56 2010 <<< + + Task times cpu: 1.3s wall: 1.3s + + + 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 Oct 26 15:07:56 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + initializing pspw_APC data structure + ------------------------------------ + nga, ngs: 3 15 + Gc : 2.50000000000000 + APC gamma: 1 0.600000000000000 + APC gamma: 2 0.900000000000000 + APC gamma: 3 1.35000000000000 + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = aperiodic (version4) + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:56 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2265842570E+02 -0.16133E-08 0.18748E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:56 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2265842570E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274067137E+01 ( -0.89630E+00/electron) + hartree energy : 0.3752700446E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890996896E+01 ( -0.84157E+00/electron) + ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) + + kinetic (planewave) : 0.1118729455E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794978383E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886245333E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505400892E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451832106E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560820769E+01 + + orbital energies: + -0.2625968E+00 ( -7.146eV) + -0.2626254E+00 ( -7.146eV) + -0.3777730E+00 ( -10.280eV) + -0.4081438E+00 ( -11.106eV) + -0.4083408E+00 ( -11.112eV) + -0.6272138E+00 ( -17.067eV) + -0.7903400E+00 ( -21.506eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.1636269E-01 ( 0.445eV) + 0.1448763E-01 ( 0.394eV) + -0.2728745E-01 ( -0.743eV) + -0.4240134E-01 ( -1.154eV) + + + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** (Virtual Orbitals) ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Oct 26 15:07 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C 0.000000 0.000000 1.141269 +Cl 0.000000 0.000000 -0.664540 +H -0.588356 0.850753 1.483189 +H -0.442596 -0.934908 1.483189 +H 1.030952 0.084155 1.483189 + + +== Kawai Expansion Coefficients == + +ATOM S P D F +C : 0.68658E+00 -0.40340E-02 +Cl : 0.41128E+00 -0.72121E-03 +H : 0.12780E+01 + + + ===================================================== + | POPULATION ANALYSIS OF VIRTUAL MOLECULAR ORBITALS | + ===================================================== + + +== Using Kawai projected atomic expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.31404E+07 E=-0.42401E-01 ( -1.154eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00027 + px py pz + 1 C 1 0.04300 -0.00021 0.00036 0.20735 + s + 2 Cl 0 0.00000 -0.00005 + px py pz + 2 Cl 1 0.95700 -0.00039 0.00005 0.97827 + s + 3 H 0 0.00000 -0.00002 + s + 4 H 0 0.00000 -0.00002 + s + 5 H 0 0.00000 -0.00002 + + +=== DISTRIBUTION === + + 1(C ) 0.0430 2(Cl ) 0.9570 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.22870E+07 E=-0.27287E-01 ( -0.743eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00009 + px py pz + 1 C 1 0.16697 -0.00004 0.00020 -0.40862 + s + 2 Cl 0 0.00000 0.00014 + px py pz + 2 Cl 1 0.83303 -0.00042 -0.00005 -0.91270 + s + 3 H 0 0.00000 0.00000 + s + 4 H 0 0.00000 0.00000 + s + 5 H 0 0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(C ) 0.1670 2(Cl ) 0.8330 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.31544E+06 E= 0.14488E-01 ( 0.394eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00001 + px py pz + 1 C 1 0.48917 -0.67445 -0.18516 0.00089 + s + 2 Cl 0 0.00000 0.00001 + px py pz + 2 Cl 1 0.51083 -0.68850 -0.19181 0.00285 + s + 3 H 0 0.00000 0.00000 + s + 4 H 0 0.00000 0.00001 + s + 5 H 0 0.00000 -0.00002 + + +=== DISTRIBUTION === + + 1(C ) 0.4892 2(Cl ) 0.5108 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.56160E+05 E= 0.16363E-01 ( 0.445eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00070 + px py pz + 1 C 1 0.09216 -0.08101 0.09150 0.27790 + s + 2 Cl 0 0.00000 -0.00031 + px py pz + 2 Cl 1 0.90784 -0.08637 0.11794 0.94152 + s + 3 H 0 0.00000 0.00026 + s + 4 H 0 0.00000 0.00027 + s + 5 H 0 0.00000 0.00026 + + +=== DISTRIBUTION === + + 1(C ) 0.0922 2(Cl ) 0.9078 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 0.79130 0.00000 0.79130 + 1 C DOWN 0.79130 0.00000 0.79130 + 2 Cl UP 3.20870 0.00000 3.20870 + 2 Cl DOWN 3.20870 0.00000 3.20870 + 3 H UP 0.00000 0.00000 + 3 H DOWN 0.00000 0.00000 + 4 H UP 0.00000 0.00000 + 4 H DOWN 0.00000 0.00000 + 5 H UP 0.00000 0.00000 + 5 H DOWN 0.00000 0.00000 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 0.00% 100.00% 0.00% 0.00% + UP 0.00% 100.00% 0.00% 0.00% + TOTAL 0.00% 100.00% 0.00% 0.00% + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2265842570E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.5357 ) +spin down ( 0.0000, 0.0000, 0.5357 ) + total ( 0.0000, 0.0000, 0.5357 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2059, -0.0500, -10.1007 ) au +|mu| = 10.1029 au, 25.6776 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0003, 0.0002, 0.7455 ) au +|mu| = 0.7455 au, 1.8948 Debye + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Oct 26 15:07 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C 0.000000 0.000000 1.141269 +Cl 0.000000 0.000000 -0.664540 +H -0.588356 0.850753 1.483189 +H -0.442596 -0.934908 1.483189 +H 1.030952 0.084155 1.483189 + + +== Kawai Expansion Coefficients == + +ATOM S P D F +C : 0.68658E+00 -0.40340E-02 +Cl : 0.41128E+00 -0.72121E-03 +H : 0.12780E+01 + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using Kawai projected atomic expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.16389E+08 E=-0.26260E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px py pz + 1 C 1 0.00617 -0.01023 0.07785 0.00000 + s + 2 Cl 0 0.00000 0.00000 + px py pz + 2 Cl 1 0.99383 0.12927 -0.98850 -0.00015 + s + 3 H 0 0.00000 -0.00008 + s + 4 H 0 0.00000 0.00007 + s + 5 H 0 0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(C ) 0.0062 2(Cl ) 0.9938 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.16395E+08 E=-0.26263E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px py pz + 1 C 1 0.00617 -0.07792 -0.01012 -0.00002 + s + 2 Cl 0 0.00000 0.00000 + px py pz + 2 Cl 1 0.99383 0.98851 0.12910 -0.00010 + s + 3 H 0 0.00000 -0.00004 + s + 4 H 0 0.00000 -0.00005 + s + 5 H 0 0.00000 0.00008 + + +=== DISTRIBUTION === + + 1(C ) 0.0062 2(Cl ) 0.9938 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.11098E+08 E=-0.37777E+00 ( -10.280eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px py pz + 1 C 1 0.05290 0.00014 -0.00009 -0.23000 + s + 2 Cl 0 0.00000 0.00002 + px py pz + 2 Cl 1 0.94710 -0.00035 0.00000 0.97319 + s + 3 H 0 0.00000 0.00007 + s + 4 H 0 0.00000 0.00007 + s + 5 H 0 0.00000 0.00007 + + +=== DISTRIBUTION === + + 1(C ) 0.0529 2(Cl ) 0.9471 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.23024E+07 E=-0.40814E+00 ( -11.106eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px py pz + 1 C 1 0.40508 -0.11303 0.62634 -0.00018 + s + 2 Cl 0 0.00000 0.00000 + px py pz + 2 Cl 1 0.59492 -0.13647 0.75914 0.00079 + s + 3 H 0 0.00000 -0.00046 + s + 4 H 0 0.00000 0.00041 + s + 5 H 0 0.00000 0.00005 + + +=== DISTRIBUTION === + + 1(C ) 0.4051 2(Cl ) 0.5949 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.23015E+07 E=-0.40834E+00 ( -11.112eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px py pz + 1 C 1 0.40677 -0.62781 -0.11236 -0.00014 + s + 2 Cl 0 0.00000 0.00000 + px py pz + 2 Cl 1 0.59323 -0.75805 -0.13634 0.00062 + s + 3 H 0 0.00000 -0.00021 + s + 4 H 0 0.00000 -0.00030 + s + 5 H 0 0.00000 0.00050 + + +=== DISTRIBUTION === + + 1(C ) 0.4068 2(Cl ) 0.5932 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.45303E+06 E=-0.62721E+00 ( -17.067eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00105 + px py pz + 1 C 1 0.08867 0.00140 0.00005 -0.29778 + s + 2 Cl 0 0.00000 -0.00031 + px py pz + 2 Cl 1 0.91132 0.00021 -0.00026 -0.95463 + s + 3 H 0 0.00000 0.00063 + s + 4 H 0 0.00000 0.00063 + s + 5 H 0 0.00000 0.00063 + + +=== DISTRIBUTION === + + 1(C ) 0.0887 2(Cl ) 0.9113 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.34932E+06 E=-0.79034E+00 ( -21.506eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00069 + px py pz + 1 C 1 0.06605 -0.00083 -0.00001 -0.25700 + s + 2 Cl 0 0.00000 -0.00045 + px py pz + 2 Cl 1 0.93395 0.00018 -0.00001 0.96641 + s + 3 H 0 0.00000 -0.00028 + s + 4 H 0 0.00000 -0.00028 + s + 5 H 0 0.00000 -0.00028 + + +=== DISTRIBUTION === + + 1(C ) 0.0660 2(Cl ) 0.9340 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 1.03181 0.00000 1.03181 + 1 C DOWN 1.03181 0.00000 1.03181 + 2 Cl UP 5.96818 0.00000 5.96818 + 2 Cl DOWN 5.96818 0.00000 5.96818 + 3 H UP 0.00000 0.00000 + 3 H DOWN 0.00000 0.00000 + 4 H UP 0.00000 0.00000 + 4 H DOWN 0.00000 0.00000 + 5 H UP 0.00000 0.00000 + 5 H DOWN 0.00000 0.00000 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 0.00% 100.00% 0.00% 0.00% + UP 0.00% 100.00% 0.00% 0.00% + TOTAL 0.00% 100.00% 0.00% 0.00% + + ************************************************************* + ** ** + ** PSPW Atomic Point Charge (APC) Analysis ** + ** ** + ** Point charge analysis based on paper by P.E. Blochl ** + ** (J. Chem. Phys. vol 103, page 7422, 1995) ** + ** ** + ************************************************************* + + pspw_APC data structure + ----------------------- + nga, ngs: 3 15 + Gc : 2.50000000000000 + APC gamma: 1 0.600000000000000 + APC gamma: 2 0.900000000000000 + APC gamma: 3 1.35000000000000 + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + -- ---- ------- ------- ------- + 1 C -3.791 4.000 0.209 + 2 Cl -7.166 7.000 -0.166 + 3 H -1.014 1.000 -0.014 + 4 H -1.014 1.000 -0.014 + 5 H -1.014 1.000 -0.014 + Total Q -14.000 14.000 0.000 + + + gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + -- ---- ------- ------- ------- ------- + 1 C 4.000 0.257 -0.930 -3.118 + 2 Cl 7.000 -3.847 8.967 -12.287 + 3 H 1.000 -0.983 1.106 -1.137 + 4 H 1.000 -0.984 1.108 -1.138 + 5 H 1.000 -0.987 1.114 -1.141 + + +=== Electric Field at Atoms === + + 1 C Atomic Electric Field =( 0.00064 -0.00028 0.10114 ) + (ion) =( 0.00000 0.00000 0.37896 ) + (electronic) =( 0.00064 -0.00028 -0.27783 ) + 2 Cl Atomic Electric Field =( -0.00027 0.00006 -0.05526 ) + (ion) =( 0.00000 0.00000 -0.47668 ) + (electronic) =( -0.00027 0.00006 0.42142 ) + 3 H Atomic Electric Field =( -0.02432 0.02419 -0.00739 ) + (ion) =( -0.68078 0.98439 0.60698 ) + (electronic) =( 0.65645 -0.96020 -0.61437 ) + 4 H Atomic Electric Field =( -0.01735 -0.02923 -0.00750 ) + (ion) =( -0.51212 -1.08176 0.60698 ) + (electronic) =( 0.49476 1.05253 -0.61448 ) + 5 H Atomic Electric Field =( 0.03476 -0.00397 -0.00663 ) + (ion) =( 1.19289 0.09737 0.60698 ) + (electronic) =( -1.15813 -0.10134 -0.61361 ) + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.112106E+00 + main loop : 0.240135E+00 + epilogue : 0.371909E-01 + total : 0.389432E+00 + cputime/step: 0.600337E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.882575E-01 0.220644E-01 + dot products : 0.120333E-01 0.300832E-02 + geodesic : 0.959706E-02 0.239927E-02 + ffm_dgemm : 0.947954E-03 0.236989E-03 + fmf_dgemm : 0.984954E-02 0.246239E-02 + m_diagonalize : 0.982265E-04 0.245566E-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 : 0.513189E-01 0.128297E-01 + local pseudopotentials : 0.173180E-01 0.432950E-02 + non-local pseudopotentials : 0.237954E-01 0.594884E-02 + hartree potentials : 0.000000E+00 0.000000E+00 + ion-ion interaction : 0.000000E+00 0.000000E+00 + structure factors : 0.981352E-02 0.245338E-02 + phase factors : 0.526895E-04 0.131724E-04 + masking and packing : 0.129820E-01 0.324550E-02 + queue fft : 0.257292E-01 0.643229E-02 + queue fft (serial) : 0.140721E-01 0.351801E-02 + queue fft (message passing): 0.107783E-01 0.269456E-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 Oct 26 15:07:56 2010 <<< + + Task times cpu: 0.4s wall: 0.4s + + + 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 Oct 26 15:07:56 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + initializing pspw_APC data structure + ------------------------------------ + nga, ngs: 3 15 + Gc : 2.50000000000000 + APC gamma: 1 0.600000000000000 + APC gamma: 2 0.900000000000000 + APC gamma: 3 1.35000000000000 + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = aperiodic (version4) + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:57 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2265842570E+02 -0.11092E-08 0.10094E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:57 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2265842570E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274068653E+01 ( -0.89630E+00/electron) + hartree energy : 0.3752700276E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890996219E+01 ( -0.84157E+00/electron) + ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) + + kinetic (planewave) : 0.1118729180E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794977924E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886244505E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505400552E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451831248E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560821043E+01 + + orbital energies: + -0.2625971E+00 ( -7.146eV) + -0.2626256E+00 ( -7.146eV) + -0.3777732E+00 ( -10.280eV) + -0.4081437E+00 ( -11.106eV) + -0.4083407E+00 ( -11.112eV) + -0.6272138E+00 ( -17.067eV) + -0.7903401E+00 ( -21.506eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.1636270E-01 ( 0.445eV) + 0.1448741E-01 ( 0.394eV) + -0.2728735E-01 ( -0.743eV) + -0.4240158E-01 ( -1.154eV) + + + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** (Virtual Orbitals) ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Oct 26 15:07 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C 0.000000 0.000000 1.141269 +Cl 0.000000 0.000000 -0.664540 +H -0.588356 0.850753 1.483189 +H -0.442596 -0.934908 1.483189 +H 1.030952 0.084155 1.483189 + + + ===================================================== + | POPULATION ANALYSIS OF VIRTUAL MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32051E+00 E=-0.42402E-01 ( -1.154eV) + +NO ATOM L POPULATION + s + 1 C 0 0.02160 0.14698 + px py pz + 1 C 1 0.21787 -0.00007 0.00020 0.46676 + s + 2 Cl 0 0.00564 -0.07511 + px py pz + 2 Cl 1 0.27285 0.00004 -0.00011 0.52235 + s + 3 H 0 0.16021 -0.40027 + s + 4 H 0 0.16074 -0.40092 + s + 5 H 0 0.16109 -0.40136 + + +=== DISTRIBUTION === + + 1(C ) 0.2395 2(Cl ) 0.2785 3(H ) 0.1602 4(H ) 0.1607 + 5(H ) 0.1611 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.5093 0.4907 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20947E+00 E=-0.27287E-01 ( -0.743eV) + +NO ATOM L POPULATION + s + 1 C 0 0.02296 -0.15154 + px py pz + 1 C 1 0.64790 0.00019 0.00020 -0.80492 + s + 2 Cl 0 0.00628 0.07922 + px py pz + 2 Cl 1 0.25077 -0.00010 -0.00005 -0.50076 + s + 3 H 0 0.02396 -0.15480 + s + 4 H 0 0.02410 -0.15524 + s + 5 H 0 0.02403 -0.15503 + + +=== DISTRIBUTION === + + 1(C ) 0.6709 2(Cl ) 0.2570 3(H ) 0.0240 4(H ) 0.0241 + 5(H ) 0.0240 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1013 0.8987 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45275E-01 E= 0.14487E-01 ( 0.394eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00031 + px py pz + 1 C 1 0.00927 -0.09198 -0.02425 -0.01492 + s + 2 Cl 0 0.00000 -0.00204 + px py pz + 2 Cl 1 0.01419 0.11451 0.03137 0.00944 + s + 3 H 0 0.06311 0.25123 + s + 4 H 0 0.26052 0.51041 + s + 5 H 0 0.65291 -0.80803 + + +=== DISTRIBUTION === + + 1(C ) 0.0093 2(Cl ) 0.0142 3(H ) 0.0631 4(H ) 0.2605 + 5(H ) 0.6529 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.9765 0.0235 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.47459E-01 E= 0.16363E-01 ( 0.445eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00127 -0.03566 + px py pz + 1 C 1 0.29053 -0.00391 -0.00067 0.53899 + s + 2 Cl 0 0.00120 0.03469 + px py pz + 2 Cl 1 0.01538 0.00577 -0.00593 -0.12373 + s + 3 H 0 0.28684 0.53557 + s + 4 H 0 0.20804 0.45612 + s + 5 H 0 0.19674 0.44355 + + +=== DISTRIBUTION === + + 1(C ) 0.2918 2(Cl ) 0.0166 3(H ) 0.2868 4(H ) 0.2080 + 5(H ) 0.1967 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.6941 0.3059 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 1.21140 0.04584 1.16556 + 1 C DOWN 1.21140 0.04584 1.16556 + 2 Cl UP 0.56630 0.01312 0.55318 + 2 Cl DOWN 0.56630 0.01312 0.55318 + 3 H UP 0.53413 0.53413 + 3 H DOWN 0.53413 0.53413 + 4 H UP 0.65340 0.65340 + 4 H DOWN 0.65340 0.65340 + 5 H UP 1.03477 1.03477 + 5 H DOWN 1.03477 1.03477 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 57.03% 42.97% 0.00% 0.00% + UP 57.03% 42.97% 0.00% 0.00% + TOTAL 57.03% 42.97% 0.00% 0.00% + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2265842570E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.5357 ) +spin down ( 0.0000, 0.0000, 0.5357 ) + total ( 0.0000, 0.0000, 0.5357 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2059, -0.0500, -10.1007 ) au +|mu| = 10.1029 au, 25.6776 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0003, 0.0002, 0.7455 ) au +|mu| = 0.7455 au, 1.8948 Debye + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Oct 26 15:07 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C 0.000000 0.000000 1.141269 +Cl 0.000000 0.000000 -0.664540 +H -0.588356 0.850753 1.483189 +H -0.442596 -0.934908 1.483189 +H 1.030952 0.084155 1.483189 + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90226E+00 E=-0.26260E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00004 + px py pz + 1 C 1 0.02495 -0.02051 0.15660 -0.00001 + s + 2 Cl 0 0.00000 0.00001 + px py pz + 2 Cl 1 0.93259 0.12513 -0.95757 0.00003 + s + 3 H 0 0.02239 -0.14962 + s + 4 H 0 0.02001 0.14145 + s + 5 H 0 0.00007 0.00816 + + +=== DISTRIBUTION === + + 1(C ) 0.0249 2(Cl ) 0.9326 3(H ) 0.0224 4(H ) 0.0200 + 5(H ) 0.0001 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0425 0.9575 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.90231E+00 E=-0.26263E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00004 + px py pz + 1 C 1 0.02485 -0.15631 -0.02041 -0.00005 + s + 2 Cl 0 0.00000 0.00007 + px py pz + 2 Cl 1 0.93280 0.95767 0.12515 0.00013 + s + 3 H 0 0.00591 -0.07688 + s + 4 H 0 0.00829 -0.09103 + s + 5 H 0 0.02816 0.16780 + + +=== DISTRIBUTION === + + 1(C ) 0.0248 2(Cl ) 0.9328 3(H ) 0.0059 4(H ) 0.0083 + 5(H ) 0.0282 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0424 0.9576 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.11616E+01 E=-0.37777E+00 ( -10.280eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00063 0.02504 + px py pz + 1 C 1 0.36286 0.00018 -0.00029 -0.60238 + s + 2 Cl 0 0.01869 0.13672 + px py pz + 2 Cl 1 0.53138 -0.00004 -0.00011 0.72895 + s + 3 H 0 0.02887 0.16991 + s + 4 H 0 0.02878 0.16964 + s + 5 H 0 0.02880 0.16970 + + +=== DISTRIBUTION === + + 1(C ) 0.3635 2(Cl ) 0.5501 3(H ) 0.0289 4(H ) 0.0288 + 5(H ) 0.0288 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1058 0.8942 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40814E+00 ( -11.106eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00005 + px py pz + 1 C 1 0.58495 -0.13535 0.75275 -0.00018 + s + 2 Cl 0 0.00000 0.00003 + px py pz + 2 Cl 1 0.10311 -0.05680 0.31604 0.00025 + s + 3 H 0 0.17225 -0.41504 + s + 4 H 0 0.13776 0.37116 + s + 5 H 0 0.00193 0.04390 + + +=== DISTRIBUTION === + + 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1378 + 5(H ) 0.0019 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3119 0.6881 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40834E+00 ( -11.112eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px py pz + 1 C 1 0.58518 -0.75290 -0.13533 -0.00006 + s + 2 Cl 0 0.00000 0.00001 + px py pz + 2 Cl 1 0.10294 -0.31578 -0.05677 0.00010 + s + 3 H 0 0.03569 -0.18891 + s + 4 H 0 0.07025 -0.26505 + s + 5 H 0 0.20594 0.45381 + + +=== DISTRIBUTION === + + 1(C ) 0.5852 2(Cl ) 0.1029 3(H ) 0.0357 4(H ) 0.0703 + 5(H ) 0.2059 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3119 0.6881 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.18504E+01 E=-0.62721E+00 ( -17.067eV) + +NO ATOM L POPULATION + s + 1 C 0 0.30410 0.55146 + px py pz + 1 C 1 0.06641 -0.00003 0.00003 -0.25769 + s + 2 Cl 0 0.09449 -0.30739 + px py pz + 2 Cl 1 0.06886 0.00004 0.00000 -0.26242 + s + 3 H 0 0.15534 0.39413 + s + 4 H 0 0.15539 0.39420 + s + 5 H 0 0.15540 0.39421 + + +=== DISTRIBUTION === + + 1(C ) 0.3705 2(Cl ) 0.1634 3(H ) 0.1553 4(H ) 0.1554 + 5(H ) 0.1554 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.8647 0.1353 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.17797E+01 E=-0.79034E+00 ( -21.506eV) + +NO ATOM L POPULATION + s + 1 C 0 0.21565 -0.46438 + px py pz + 1 C 1 0.07884 0.00001 -0.00002 -0.28079 + s + 2 Cl 0 0.44754 -0.66898 + px py pz + 2 Cl 1 0.03894 0.00002 -0.00001 0.19734 + s + 3 H 0 0.07300 -0.27018 + s + 4 H 0 0.07302 -0.27022 + s + 5 H 0 0.07301 -0.27021 + + +=== DISTRIBUTION === + + 1(C ) 0.2945 2(Cl ) 0.4865 3(H ) 0.0730 4(H ) 0.0730 + 5(H ) 0.0730 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.8822 0.1178 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 2.24841 0.52038 1.72803 + 1 C DOWN 2.24841 0.52038 1.72803 + 2 Cl UP 3.27134 0.56072 2.71062 + 2 Cl DOWN 3.27134 0.56072 2.71062 + 3 H UP 0.49344 0.49344 + 3 H DOWN 0.49344 0.49344 + 4 H UP 0.49350 0.49350 + 4 H DOWN 0.49350 0.49350 + 5 H UP 0.49331 0.49331 + 5 H DOWN 0.49331 0.49331 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 36.59% 63.41% 0.00% 0.00% + UP 36.59% 63.41% 0.00% 0.00% + TOTAL 36.59% 63.41% 0.00% 0.00% + + ************************************************************* + ** ** + ** PSPW Atomic Point Charge (APC) Analysis ** + ** ** + ** Point charge analysis based on paper by P.E. Blochl ** + ** (J. Chem. Phys. vol 103, page 7422, 1995) ** + ** ** + ************************************************************* + + pspw_APC data structure + ----------------------- + nga, ngs: 3 15 + Gc : 2.50000000000000 + APC gamma: 1 0.600000000000000 + APC gamma: 2 0.900000000000000 + APC gamma: 3 1.35000000000000 + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + -- ---- ------- ------- ------- + 1 C -3.791 4.000 0.209 + 2 Cl -7.166 7.000 -0.166 + 3 H -1.014 1.000 -0.014 + 4 H -1.014 1.000 -0.014 + 5 H -1.014 1.000 -0.014 + Total Q -14.000 14.000 0.000 + + + gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + -- ---- ------- ------- ------- ------- + 1 C 4.000 0.257 -0.930 -3.118 + 2 Cl 7.000 -3.847 8.967 -12.287 + 3 H 1.000 -0.983 1.106 -1.137 + 4 H 1.000 -0.984 1.108 -1.138 + 5 H 1.000 -0.987 1.114 -1.141 + + +=== Electric Field at Atoms === + + 1 C Atomic Electric Field =( 0.00064 -0.00028 0.10113 ) + (ion) =( 0.00000 0.00000 0.37896 ) + (electronic) =( 0.00064 -0.00028 -0.27783 ) + 2 Cl Atomic Electric Field =( -0.00027 0.00006 -0.05526 ) + (ion) =( 0.00000 0.00000 -0.47668 ) + (electronic) =( -0.00027 0.00006 0.42142 ) + 3 H Atomic Electric Field =( -0.02432 0.02419 -0.00739 ) + (ion) =( -0.68078 0.98439 0.60698 ) + (electronic) =( 0.65645 -0.96020 -0.61437 ) + 4 H Atomic Electric Field =( -0.01735 -0.02923 -0.00750 ) + (ion) =( -0.51212 -1.08176 0.60698 ) + (electronic) =( 0.49476 1.05253 -0.61448 ) + 5 H Atomic Electric Field =( 0.03476 -0.00397 -0.00663 ) + (ion) =( 1.19289 0.09737 0.60698 ) + (electronic) =( -1.15813 -0.10134 -0.61361 ) + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.113138E+00 + main loop : 0.278349E+00 + epilogue : 0.632739E-01 + total : 0.454761E+00 + cputime/step: 0.695872E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.909571E-01 0.227393E-01 + dot products : 0.229505E-01 0.573763E-02 + geodesic : 0.104940E-01 0.262350E-02 + ffm_dgemm : 0.165296E-02 0.413240E-03 + fmf_dgemm : 0.987815E-02 0.246954E-02 + m_diagonalize : 0.102041E-03 0.255103E-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 : 0.515320E-01 0.128830E-01 + local pseudopotentials : 0.196049E-01 0.490123E-02 + non-local pseudopotentials : 0.331900E-01 0.829750E-02 + hartree potentials : 0.000000E+00 0.000000E+00 + ion-ion interaction : 0.000000E+00 0.000000E+00 + structure factors : 0.353100E-01 0.882750E-02 + phase factors : 0.588874E-04 0.147218E-04 + masking and packing : 0.191624E-01 0.479061E-02 + queue fft : 0.359406E-01 0.898516E-02 + queue fft (serial) : 0.146452E-01 0.366130E-02 + queue fft (message passing): 0.204323E-01 0.510807E-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 Oct 26 15:07:57 2010 <<< + + Task times cpu: 0.4s wall: 0.5s + + + 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 Oct 26 15:07:57 2010 <<< + ================ input data ======================== + + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + initializing pspw_APC data structure + ------------------------------------ + nga, ngs: 3 15 + Gc : 2.50000000000000 + APC gamma: 1 0.600000000000000 + APC gamma: 2 0.900000000000000 + APC gamma: 3 1.35000000000000 + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced + + options: + boundary conditions = aperiodic (version4) + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C core charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.850 0.850 + + 2: Cl core charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H core charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + + supercell: + cell_name: cell_default + 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= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Tue Oct 26 15:07:57 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2265842571E+02 -0.84778E-09 0.56048E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Tue Oct 26 15:07:57 2010 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2265842571E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274070024E+01 ( -0.89630E+00/electron) + hartree energy : 0.3752700125E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890995686E+01 ( -0.84157E+00/electron) + ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) + + kinetic (planewave) : 0.1118728965E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794977521E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886243604E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505400250E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451830573E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560821273E+01 + + orbital energies: + -0.2625973E+00 ( -7.146eV) + -0.2626258E+00 ( -7.146eV) + -0.3777734E+00 ( -10.280eV) + -0.4081437E+00 ( -11.106eV) + -0.4083407E+00 ( -11.112eV) + -0.6272139E+00 ( -17.067eV) + -0.7903403E+00 ( -21.506eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + virtual orbital energies: + 0.1636267E-01 ( 0.445eV) + 0.1448720E-01 ( 0.394eV) + -0.2728726E-01 ( -0.743eV) + -0.4240180E-01 ( -1.154eV) + + + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** (Virtual Orbitals) ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Oct 26 15:07 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C 0.000000 0.000000 1.141269 +Cl 0.000000 0.000000 -0.664540 +H -0.588356 0.850753 1.483189 +H -0.442596 -0.934908 1.483189 +H 1.030952 0.084155 1.483189 + + + ===================================================== + | POPULATION ANALYSIS OF VIRTUAL MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32051E+00 E=-0.42402E-01 ( -1.154eV) + +NO ATOM L POPULATION + s + 1 C 0 0.02160 0.14698 + px py pz + 1 C 1 0.21786 -0.00007 0.00020 0.46676 + s + 2 Cl 0 0.00564 -0.07511 + px py pz + 2 Cl 1 0.27285 0.00004 -0.00011 0.52235 + s + 3 H 0 0.16021 -0.40027 + s + 4 H 0 0.16074 -0.40092 + s + 5 H 0 0.16109 -0.40136 + + +=== DISTRIBUTION === + + 1(C ) 0.2395 2(Cl ) 0.2785 3(H ) 0.1602 4(H ) 0.1607 + 5(H ) 0.1611 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.5093 0.4907 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20946E+00 E=-0.27287E-01 ( -0.743eV) + +NO ATOM L POPULATION + s + 1 C 0 0.02296 -0.15154 + px py pz + 1 C 1 0.64790 0.00019 0.00020 -0.80492 + s + 2 Cl 0 0.00628 0.07922 + px py pz + 2 Cl 1 0.25076 -0.00010 -0.00005 -0.50076 + s + 3 H 0 0.02396 -0.15480 + s + 4 H 0 0.02410 -0.15524 + s + 5 H 0 0.02403 -0.15503 + + +=== DISTRIBUTION === + + 1(C ) 0.6709 2(Cl ) 0.2570 3(H ) 0.0240 4(H ) 0.0241 + 5(H ) 0.0240 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1013 0.8987 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45274E-01 E= 0.14487E-01 ( 0.394eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00031 + px py pz + 1 C 1 0.00927 -0.09198 -0.02425 -0.01491 + s + 2 Cl 0 0.00000 -0.00204 + px py pz + 2 Cl 1 0.01419 0.11451 0.03138 0.00944 + s + 3 H 0 0.06312 0.25124 + s + 4 H 0 0.26053 0.51042 + s + 5 H 0 0.65289 -0.80802 + + +=== DISTRIBUTION === + + 1(C ) 0.0093 2(Cl ) 0.0142 3(H ) 0.0631 4(H ) 0.2605 + 5(H ) 0.6529 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.9765 0.0235 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.47457E-01 E= 0.16363E-01 ( 0.445eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00127 -0.03568 + px py pz + 1 C 1 0.29050 -0.00391 -0.00067 0.53896 + s + 2 Cl 0 0.00120 0.03470 + px py pz + 2 Cl 1 0.01538 0.00577 -0.00593 -0.12376 + s + 3 H 0 0.28685 0.53559 + s + 4 H 0 0.20803 0.45611 + s + 5 H 0 0.19675 0.44357 + + +=== DISTRIBUTION === + + 1(C ) 0.2918 2(Cl ) 0.0166 3(H ) 0.2869 4(H ) 0.2080 + 5(H ) 0.1968 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.6941 0.3059 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 1.21137 0.04584 1.16553 + 1 C DOWN 1.21137 0.04584 1.16553 + 2 Cl UP 0.56631 0.01313 0.55319 + 2 Cl DOWN 0.56631 0.01313 0.55319 + 3 H UP 0.53415 0.53415 + 3 H DOWN 0.53415 0.53415 + 4 H UP 0.65339 0.65339 + 4 H DOWN 0.65339 0.65339 + 5 H UP 1.03477 1.03477 + 5 H DOWN 1.03477 1.03477 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 57.03% 42.97% 0.00% 0.00% + UP 57.03% 42.97% 0.00% 0.00% + TOTAL 57.03% 42.97% 0.00% 0.00% + + output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + + Total PSPW energy : -0.2265842571E+02 + + +=== Spin Contamination === + + = 0.00000000000000 + = 0.00000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.5357 ) +spin down ( 0.0000, 0.0000, 0.5357 ) + total ( 0.0000, 0.0000, 0.5357 ) +ionic ( 0.0000, 0.0000, 0.5889 ) +crystal ( 0.0147, -0.0036, -0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2059, -0.0500, -10.1007 ) au +|mu| = 10.1029 au, 25.6776 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0003, 0.0002, 0.7455 ) au +|mu| = 0.7455 au, 1.8948 Debye + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Tue Oct 26 15:07 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C 0.000000 0.000000 1.141269 +Cl 0.000000 0.000000 -0.664540 +H -0.588356 0.850753 1.483189 +H -0.442596 -0.934908 1.483189 +H 1.030952 0.084155 1.483189 + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90226E+00 E=-0.26260E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00004 + px py pz + 1 C 1 0.02495 -0.02051 0.15660 -0.00001 + s + 2 Cl 0 0.00000 0.00001 + px py pz + 2 Cl 1 0.93259 0.12512 -0.95757 0.00003 + s + 3 H 0 0.02239 -0.14962 + s + 4 H 0 0.02001 0.14145 + s + 5 H 0 0.00007 0.00815 + + +=== DISTRIBUTION === + + 1(C ) 0.0249 2(Cl ) 0.9326 3(H ) 0.0224 4(H ) 0.0200 + 5(H ) 0.0001 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0425 0.9575 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.90231E+00 E=-0.26263E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00004 + px py pz + 1 C 1 0.02485 -0.15631 -0.02041 -0.00005 + s + 2 Cl 0 0.00000 0.00007 + px py pz + 2 Cl 1 0.93280 0.95767 0.12514 0.00013 + s + 3 H 0 0.00591 -0.07688 + s + 4 H 0 0.00829 -0.09103 + s + 5 H 0 0.02816 0.16780 + + +=== DISTRIBUTION === + + 1(C ) 0.0248 2(Cl ) 0.9328 3(H ) 0.0059 4(H ) 0.0083 + 5(H ) 0.0282 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0424 0.9576 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.11616E+01 E=-0.37777E+00 ( -10.280eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00063 0.02504 + px py pz + 1 C 1 0.36286 0.00018 -0.00029 -0.60238 + s + 2 Cl 0 0.01869 0.13672 + px py pz + 2 Cl 1 0.53137 -0.00004 -0.00011 0.72895 + s + 3 H 0 0.02887 0.16991 + s + 4 H 0 0.02878 0.16964 + s + 5 H 0 0.02880 0.16970 + + +=== DISTRIBUTION === + + 1(C ) 0.3635 2(Cl ) 0.5501 3(H ) 0.0289 4(H ) 0.0288 + 5(H ) 0.0288 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1058 0.8942 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40814E+00 ( -11.106eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00005 + px py pz + 1 C 1 0.58495 -0.13534 0.75275 -0.00018 + s + 2 Cl 0 0.00000 0.00003 + px py pz + 2 Cl 1 0.10311 -0.05680 0.31604 0.00025 + s + 3 H 0 0.17225 -0.41503 + s + 4 H 0 0.13776 0.37116 + s + 5 H 0 0.00193 0.04389 + + +=== DISTRIBUTION === + + 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1378 + 5(H ) 0.0019 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3119 0.6881 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40834E+00 ( -11.112eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px py pz + 1 C 1 0.58518 -0.75290 -0.13533 -0.00006 + s + 2 Cl 0 0.00000 0.00001 + px py pz + 2 Cl 1 0.10294 -0.31578 -0.05676 0.00010 + s + 3 H 0 0.03569 -0.18891 + s + 4 H 0 0.07025 -0.26505 + s + 5 H 0 0.20594 0.45381 + + +=== DISTRIBUTION === + + 1(C ) 0.5852 2(Cl ) 0.1029 3(H ) 0.0357 4(H ) 0.0703 + 5(H ) 0.2059 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3119 0.6881 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.18504E+01 E=-0.62721E+00 ( -17.067eV) + +NO ATOM L POPULATION + s + 1 C 0 0.30410 0.55146 + px py pz + 1 C 1 0.06641 -0.00003 0.00003 -0.25769 + s + 2 Cl 0 0.09449 -0.30739 + px py pz + 2 Cl 1 0.06886 0.00004 0.00000 -0.26242 + s + 3 H 0 0.15534 0.39413 + s + 4 H 0 0.15539 0.39420 + s + 5 H 0 0.15540 0.39421 + + +=== DISTRIBUTION === + + 1(C ) 0.3705 2(Cl ) 0.1634 3(H ) 0.1553 4(H ) 0.1554 + 5(H ) 0.1554 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.8647 0.1353 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.17797E+01 E=-0.79034E+00 ( -21.506eV) + +NO ATOM L POPULATION + s + 1 C 0 0.21565 -0.46438 + px py pz + 1 C 1 0.07884 0.00001 -0.00002 -0.28079 + s + 2 Cl 0 0.44754 -0.66898 + px py pz + 2 Cl 1 0.03894 0.00002 -0.00001 0.19734 + s + 3 H 0 0.07300 -0.27018 + s + 4 H 0 0.07302 -0.27022 + s + 5 H 0 0.07301 -0.27021 + + +=== DISTRIBUTION === + + 1(C ) 0.2945 2(Cl ) 0.4865 3(H ) 0.0730 4(H ) 0.0730 + 5(H ) 0.0730 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.8822 0.1178 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 2.24841 0.52038 1.72803 + 1 C DOWN 2.24841 0.52038 1.72803 + 2 Cl UP 3.27134 0.56072 2.71062 + 2 Cl DOWN 3.27134 0.56072 2.71062 + 3 H UP 0.49344 0.49344 + 3 H DOWN 0.49344 0.49344 + 4 H UP 0.49350 0.49350 + 4 H DOWN 0.49350 0.49350 + 5 H UP 0.49331 0.49331 + 5 H DOWN 0.49331 0.49331 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 36.59% 63.41% 0.00% 0.00% + UP 36.59% 63.41% 0.00% 0.00% + TOTAL 36.59% 63.41% 0.00% 0.00% + + ************************************************************* + ** ** + ** PSPW Atomic Point Charge (APC) Analysis ** + ** ** + ** Point charge analysis based on paper by P.E. Blochl ** + ** (J. Chem. Phys. vol 103, page 7422, 1995) ** + ** ** + ************************************************************* + + pspw_APC data structure + ----------------------- + nga, ngs: 3 15 + Gc : 2.50000000000000 + APC gamma: 1 0.600000000000000 + APC gamma: 2 0.900000000000000 + APC gamma: 3 1.35000000000000 + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + -- ---- ------- ------- ------- + 1 C -3.791 4.000 0.209 + 2 Cl -7.166 7.000 -0.166 + 3 H -1.014 1.000 -0.014 + 4 H -1.014 1.000 -0.014 + 5 H -1.014 1.000 -0.014 + Total Q -14.000 14.000 0.000 + + + gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + -- ---- ------- ------- ------- ------- + 1 C 4.000 0.257 -0.930 -3.118 + 2 Cl 7.000 -3.847 8.967 -12.287 + 3 H 1.000 -0.983 1.106 -1.137 + 4 H 1.000 -0.984 1.108 -1.138 + 5 H 1.000 -0.987 1.114 -1.141 + + +=== Electric Field at Atoms === + + 1 C Atomic Electric Field =( 0.00064 -0.00028 0.10113 ) + (ion) =( 0.00000 0.00000 0.37896 ) + (electronic) =( 0.00064 -0.00028 -0.27783 ) + 2 Cl Atomic Electric Field =( -0.00027 0.00006 -0.05526 ) + (ion) =( 0.00000 0.00000 -0.47668 ) + (electronic) =( -0.00027 0.00006 0.42142 ) + 3 H Atomic Electric Field =( -0.02432 0.02419 -0.00739 ) + (ion) =( -0.68078 0.98439 0.60698 ) + (electronic) =( 0.65645 -0.96020 -0.61437 ) + 4 H Atomic Electric Field =( -0.01735 -0.02923 -0.00750 ) + (ion) =( -0.51212 -1.08176 0.60698 ) + (electronic) =( 0.49476 1.05253 -0.61448 ) + 5 H Atomic Electric Field =( 0.03476 -0.00397 -0.00663 ) + (ion) =( 1.19289 0.09737 0.60698 ) + (electronic) =( -1.15813 -0.10134 -0.61361 ) + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.111945E+00 + main loop : 0.263111E+00 + epilogue : 0.638280E-01 + total : 0.438884E+00 + cputime/step: 0.657777E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.885782E-01 0.221445E-01 + dot products : 0.113307E-01 0.283268E-02 + geodesic : 0.976896E-02 0.244224E-02 + ffm_dgemm : 0.103593E-02 0.258983E-03 + fmf_dgemm : 0.985884E-02 0.246471E-02 + m_diagonalize : 0.970344E-04 0.242586E-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 : 0.508897E-01 0.127224E-01 + local pseudopotentials : 0.190582E-01 0.476456E-02 + non-local pseudopotentials : 0.227957E-01 0.569892E-02 + hartree potentials : 0.000000E+00 0.000000E+00 + ion-ion interaction : 0.000000E+00 0.000000E+00 + structure factors : 0.352905E-01 0.882261E-02 + phase factors : 0.591258E-04 0.147815E-04 + masking and packing : 0.282676E-01 0.706691E-02 + queue fft : 0.258448E-01 0.646120E-02 + queue fft (serial) : 0.140792E-01 0.351980E-02 + queue fft (message passing): 0.108939E-01 0.272348E-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 Oct 26 15:07:57 2010 <<< + + Task times cpu: 0.4s wall: 0.4s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 8 8 97 10 0 0 0 0 +number of processes/call 1.62e+00 4.00e+00 0.00e+00 0.00e+00 0.00e+00 +bytes total: 2.61e+04 9.68e+03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.80e+04 7.04e+03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2112 bytes +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 295 19 + current total bytes 0 0 + maximum total bytes 12739632 2170744 + maximum total K-bytes 12740 2171 + maximum total M-bytes 13 3 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 23.2s wall: 23.8s