diff --git a/QA/doqm.bat b/QA/doqm.bat index dd58f4746d..bb38476f1b 100755 --- a/QA/doqm.bat +++ b/QA/doqm.bat @@ -31,6 +31,7 @@ bash runtests.mpi.unix pspw_md bash runtests.mpi.unix pspw_polarizability bash runtests.mpi.unix pspw_blyp_h2o bash runtests.mpi.unix pspw_vs98_h2o +bash runtests.mpi.unix pspw_revpbe_h2o bash runtests.mpi.unix pspw_pbesol_h2o bash runtests.mpi.unix pspw_pbe0_h2o bash runtests.mpi.unix pspw_hse_h2o diff --git a/QA/doqmtests b/QA/doqmtests index ffbaa57cc1..7d1e3dfccd 100755 --- a/QA/doqmtests +++ b/QA/doqmtests @@ -52,6 +52,7 @@ echo 'Please check the final values for the last optimized structure.' ./runtests.unix procs $np band ./runtests.unix procs $np pspw_blyp_h2o ./runtests.unix procs $np pspw_vs98_h2o +./runtests.unix procs $np pspw_revpbe_h2o ./runtests.unix procs $np pspw_pbesol_h2o ./runtests.unix procs $np pspw_pbe0_h2o ./runtests.unix procs $np pspw_hse_h2o diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 2e5f0acbb8..20167a48e5 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -81,6 +81,7 @@ np_small=$(get_limit $np 32) ./runtests.mpi.unix procs $np pspw_SiC ./runtests.mpi.unix procs $np pspw_blyp_h2o ./runtests.mpi.unix procs $np pspw_vs98_h2o +./runtests.mpi.unix procs $np pspw_revpbe_h2o ./runtests.mpi.unix procs $np pspw_pbesol_h2o ./runtests.mpi.unix procs $np pspw_pbe0_h2o ./runtests.mpi.unix procs $np pspw_hse_h2o diff --git a/QA/doqmtests_bash b/QA/doqmtests_bash index e5a8163ea1..7da151d88f 100644 --- a/QA/doqmtests_bash +++ b/QA/doqmtests_bash @@ -105,6 +105,7 @@ echo 'Please check the final values for the last optimized structure.' ./runtests.mpi.unix_bash band ./runtests.mpi.unix_bash pspw_blyp_h2o ./runtests.mpi.unix_bash pspw_vs98_h2o +./runtests.mpi.unix_bash pspw_revpbe_h2o ./runtests.mpi.unix_bash pspw_pbesol_h2o ./runtests.mpi.unix_bash pspw_pbe0_h2o ./runtests.mpi.unix_bash pspw_hse_h2o diff --git a/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.nw b/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.nw new file mode 100644 index 0000000000..10482d54a4 --- /dev/null +++ b/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.nw @@ -0,0 +1,43 @@ +title "pspw_revpbe QA test for H2O" + +echo + +start pspw_revpbe_H2O1 + +memory 1900 mb + +charge 0 + +geometry noautoz nocenter noautosym +O 0.00000 -0.05890 0.00000 +H -0.81100 0.46770 0.00000 +H 0.81100 0.46770 0.00000 +end + +nwpw + simulation_cell + SC 20.0 + end + odft + mult 1 + xc revpbe + lmbfgs + cutoff 50.0 +end + +set nwpw:cif_filename H2O1 + +task pspw energy ignore + +nwpw + dft +end +task pspw energy + +driver + clear + maxiter 30 +end +task pspw optimize ignore + + diff --git a/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.out b/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.out new file mode 100644 index 0000000000..9cf9cbacfd --- /dev/null +++ b/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.out @@ -0,0 +1,3408 @@ + argument 1 = ../pspw_revpbe_h2o.nw + + + +============================== echo of input deck ============================== +title "pspw_revpbe QA test for H2O" + +echo + +start pspw_revpbe_H2O1 + +memory 1900 mb + +charge 0 + +geometry noautoz nocenter noautosym +O 0.00000 -0.05890 0.00000 +H -0.81100 0.46770 0.00000 +H 0.81100 0.46770 0.00000 +end + +nwpw + simulation_cell + SC 20.0 + end + odft + mult 1 + xc revpbe + lmbfgs + cutoff 50.0 +end + +set nwpw:cif_filename H2O1 + +task pspw energy ignore + +nwpw + dft +end +task pspw energy + +driver + clear + maxiter 30 +end +task pspw optimize ignore + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + 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 = WE38802 + program = nwchem + date = Fri Jan 10 17:41:46 2020 + + compiled = Fri_Jan_10_17:37:43_2020 + source = /Users/bylaska/nwchem-releases/nwchem + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.0 + use scalapack = F + input = ../pspw_revpbe_h2o.nw + prefix = pspw_revpbe_H2O1. + data base = ./pspw_revpbe_H2O1.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 62259196 doubles = 475.0 Mbytes + stack = 62259201 doubles = 475.0 Mbytes + global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) + total = 249036797 doubles = 1900.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + pspw_revpbe QA test for H2O + --------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.05890000 0.00000000 + 2 H 1.0000 -0.81100000 0.46770000 0.00000000 + 3 H 1.0000 0.81100000 0.46770000 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0823094384 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.8772108039 0.0000000000 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 -0.05890000 0.00000000 + H -0.81100000 0.46770000 0.00000000 + H 0.81100000 0.46770000 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.82731 | 0.96697 + 3 H | 1 O | 1.82731 | 0.96697 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 114.01 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:41:46 2020 <<< + ================ input data ======================== + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: + Generating 1d pseudopotential for O + + Generated formatted_filename: ./O.vpp + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: + Generating 1d pseudopotential for H + + Generated formatted_filename: ./H.vpp + random planewave guess, initial psi:pspw_revpbe_H2O1.movecs + - spin, nalpha, nbeta: 2 4 4 + + input psi filename:./pspw_revpbe_H2O1.movecs + + Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. + - exact norm=0.800000E+01 norm=0.531127E+01 corrected norm=0.800000E+01 (error=0.268873E+01) + + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = unrestricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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= 25.000 fft= 48x 48x 48( 23917 waves 5979 per task) + wavefnc cutoff= 12.500 fft= 48x 48x 48( 8440 waves 2110 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:41:47 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1535068571E+02 -0.66843E+00 0.23820E+01 + - 10 steepest descent iterations performed + 20 -0.1660631714E+02 -0.89928E-02 0.66015E-01 + 30 -0.1662216478E+02 -0.98299E-04 0.19623E-03 + 40 -0.1662233134E+02 -0.13242E-05 0.11940E-05 + 50 -0.1662233330E+02 -0.78726E-07 0.80733E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:41:51 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1662233330E+02 ( -0.55408E+01/ion) + total orbital energy: -0.4240674446E+01 ( -0.53008E+00/electron) + hartree energy : 0.1594311196E+02 ( 0.19929E+01/electron) + exc-corr energy : -0.4093158365E+01 ( -0.51164E+00/electron) + ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) + + kinetic (planewave) : 0.1051350067E+02 ( 0.13142E+01/electron) + V_local (planewave) : -0.4119568206E+02 ( -0.51495E+01/electron) + V_nl (planewave) : -0.1567539518E+00 ( -0.19594E-01/electron) + V_Coul (planewave) : 0.3188622392E+02 ( 0.39858E+01/electron) + V_xc. (planewave) : -0.5287963029E+01 ( -0.66100E+00/electron) + Virial Coefficient : -0.1403355131E+01 + + orbital energies: + -0.2547446E+00 ( -6.932eV) -0.2547468E+00 ( -6.932eV) + -0.3352439E+00 ( -9.123eV) -0.3352489E+00 ( -9.123eV) + -0.5031245E+00 ( -13.691eV) -0.5031237E+00 ( -13.691eV) + -0.1027218E+01 ( -27.952eV) -0.1027224E+01 ( -27.952eV) + + Total PSPW energy : -0.1662233330E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 3.7326826607397834E-007 + + + +== Center of Charge == + +spin up ( 0.0001, 0.0756, 0.0000 ) +spin down ( -0.0000, 0.0755, -0.0001 ) + total ( 0.0000, 0.0755, -0.0000 ) +ionic ( 0.0000, 0.1375, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0002, 0.4955, 0.0002 ) au +|mu| = 0.4955 au, 1.2593 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.743340E+00 + main loop : 0.444612E+01 + epilogue : 0.221030E-01 + total : 0.521157E+01 + cputime/step: 0.393462E-01 ( 113 evalulations, 46 linesearches) + + +Time spent doing total step percent + total time : 0.521396E+01 0.461412E-01 100.0 % + i/o time : 0.591365E+00 0.523332E-02 11.3 % + FFTs : 0.130493E+01 0.115481E-01 25.0 % + dot products : 0.614378E-01 0.543697E-03 1.2 % + geodesic : 0.123140E+00 0.108973E-02 2.4 % + ffm_dgemm : 0.152091E-01 0.134594E-03 0.3 % + fmf_dgemm : 0.756423E-01 0.669401E-03 1.5 % + mmm_dgemm : 0.771929E-03 0.683123E-05 0.0 % + m_diagonalize : 0.128996E-02 0.114156E-04 0.0 % + exchange correlation : 0.276238E+01 0.244459E-01 53.0 % + local pseudopotentials : 0.275000E-03 0.243363E-05 0.0 % + non-local pseudopotentials : 0.546920E-01 0.484000E-03 1.0 % + hartree potentials : 0.135420E-01 0.119841E-03 0.3 % + ion-ion interaction : 0.894000E-03 0.791150E-05 0.0 % + structure factors : 0.583954E-02 0.516774E-04 0.1 % + phase factors : 0.799900E-05 0.707876E-07 0.0 % + masking and packing : 0.187791E+00 0.166187E-02 3.6 % + queue fft : 0.991450E+00 0.877389E-02 19.0 % + queue fft (serial) : 0.472539E+00 0.418176E-02 9.1 % + queue fft (message passing): 0.489392E+00 0.433090E-02 9.4 % + non-local psp FFM : 0.265671E-01 0.235107E-03 0.5 % + non-local psp FMF : 0.226130E-01 0.200115E-03 0.4 % + non-local psp FFM A : 0.555868E-02 0.491918E-04 0.1 % + non-local psp FFM B : 0.975103E-02 0.862923E-04 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:41:51 2020 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:41:51 2020 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:O.vpp + + Generated formatted_filename: ./O.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: ./H.vpp + Error reading psi - bad grid + nfft : 48 48 48 + ngrid: 70 70 70 + Error reading psi - bad grid + nfft : 48 48 48 + ngrid: 70 70 70 + Error reading psi - bad grid + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: pspw_revpbe_H2O1.movecs + new_filename: pspw_revpbe_H2O1.movecs + converting : 48x 48x 48 --> 70x 70x 70 +converting .... psi: 1 spin: 1 +converting .... psi: 2 spin: 1 +converting .... psi: 3 spin: 1 +converting .... psi: 4 spin: 1 +converting .... psi: 1 spin: 2 +converting .... psi: 2 spin: 2 +converting .... psi: 3 spin: 2 +converting .... psi: 4 spin: 2 + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = unrestricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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= 50.000 fft= 70x 70x 70( 67522 waves 16880 per task) + wavefnc cutoff= 25.000 fft= 70x 70x 70( 23917 waves 5979 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:41:54 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1715354230E+02 -0.20642E-03 0.63737E-01 + 20 -0.1715397442E+02 -0.45863E-05 0.24143E-04 + 30 -0.1715398346E+02 -0.76483E-07 0.22009E-07 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:42:04 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1715398346E+02 ( -0.57180E+01/ion) + total orbital energy: -0.4012159109E+01 ( -0.50152E+00/electron) + hartree energy : 0.1674481920E+02 ( 0.20931E+01/electron) + exc-corr energy : -0.4229881287E+01 ( -0.52874E+00/electron) + ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) + + kinetic (planewave) : 0.1214303146E+02 ( 0.15179E+01/electron) + V_local (planewave) : -0.4305963881E+02 ( -0.53825E+01/electron) + V_nl (planewave) : -0.1118962450E+01 ( -0.13987E+00/electron) + V_Coul (planewave) : 0.3348963839E+02 ( 0.41862E+01/electron) + V_xc. (planewave) : -0.5466227695E+01 ( -0.68328E+00/electron) + Virial Coefficient : -0.1330408360E+01 + + orbital energies: + -0.2595435E+00 ( -7.063eV) -0.2595435E+00 ( -7.063eV) + -0.3225338E+00 ( -8.777eV) -0.3225339E+00 ( -8.777eV) + -0.4976205E+00 ( -13.541eV) -0.4976205E+00 ( -13.541eV) + -0.9263816E+00 ( -25.208eV) -0.9263817E+00 ( -25.208eV) + + Total PSPW energy : -0.1715398346E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 1.5829488830831906E-009 + + + +== Center of Charge == + +spin up ( -0.0000, 0.0568, 0.0000 ) +spin down ( 0.0000, 0.0568, -0.0000 ) + total ( -0.0000, 0.0568, -0.0000 ) +ionic ( 0.0000, 0.1375, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.6453, 0.0000 ) au +|mu| = 0.6453 au, 1.6400 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.242456E+01 + main loop : 0.100720E+02 + epilogue : 0.623570E-01 + total : 0.125589E+02 + cputime/step: 0.152606E+00 ( 66 evalulations, 30 linesearches) + + +Time spent doing total step percent + total time : 0.125606E+02 0.190311E+00 100.0 % + i/o time : 0.110761E+01 0.167820E-01 8.8 % + FFTs : 0.311044E+01 0.471278E-01 24.8 % + dot products : 0.808036E-01 0.122430E-02 0.6 % + geodesic : 0.195805E+00 0.296674E-02 1.6 % + ffm_dgemm : 0.193241E-01 0.292789E-03 0.2 % + fmf_dgemm : 0.149681E+00 0.226789E-02 1.2 % + mmm_dgemm : 0.462994E-03 0.701506E-05 0.0 % + m_diagonalize : 0.847976E-03 0.128481E-04 0.0 % + exchange correlation : 0.613993E+01 0.930292E-01 48.9 % + local pseudopotentials : 0.708000E-03 0.107273E-04 0.0 % + non-local pseudopotentials : 0.969840E-01 0.146945E-02 0.8 % + hartree potentials : 0.189240E-01 0.286727E-03 0.2 % + ion-ion interaction : 0.199100E-02 0.301667E-04 0.0 % + structure factors : 0.114427E-01 0.173375E-03 0.1 % + phase factors : 0.699900E-05 0.106045E-06 0.0 % + masking and packing : 0.319945E+00 0.484764E-02 2.5 % + queue fft : 0.259120E+01 0.392606E-01 20.6 % + queue fft (serial) : 0.145142E+01 0.219912E-01 11.6 % + queue fft (message passing): 0.108351E+01 0.164168E-01 8.6 % + non-local psp FFM : 0.415251E-01 0.629168E-03 0.3 % + non-local psp FMF : 0.460640E-01 0.697939E-03 0.4 % + non-local psp FFM A : 0.954881E-02 0.144679E-03 0.1 % + non-local psp FFM B : 0.205220E-01 0.310940E-03 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:42:04 2020 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:42:04 2020 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:O.vpp + + Generated formatted_filename: ./O.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: ./H.vpp + Error reading psi - bad grid + nfft : 70 70 70 + ngrid: 80 80 80 + Error reading psi - bad grid + nfft : 70 70 70 + ngrid: 80 80 80 + Error reading psi - bad grid + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: pspw_revpbe_H2O1.movecs + new_filename: pspw_revpbe_H2O1.movecs + converting : 70x 70x 70 --> 80x 80x 80 +converting .... psi: 1 spin: 1 +converting .... psi: 2 spin: 1 +converting .... psi: 3 spin: 1 +converting .... psi: 4 spin: 1 +converting .... psi: 1 spin: 2 +converting .... psi: 2 spin: 2 +converting .... psi: 3 spin: 2 +converting .... psi: 4 spin: 2 + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = unrestricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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= 75.000 fft= 80x 80x 80( 124025 waves 31006 per task) + wavefnc cutoff= 37.500 fft= 80x 80x 80( 43828 waves 10957 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:42:07 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1716718676E+02 -0.27695E-05 0.18829E-03 + 20 -0.1716719244E+02 -0.95430E-07 0.36560E-06 + 30 -0.1716719251E+02 -0.65370E-07 0.47519E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:42:19 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1716719251E+02 ( -0.57224E+01/ion) + total orbital energy: -0.3994524885E+01 ( -0.49932E+00/electron) + hartree energy : 0.1677492755E+02 ( 0.20969E+01/electron) + exc-corr energy : -0.4234550095E+01 ( -0.52932E+00/electron) + ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) + + kinetic (planewave) : 0.1218676932E+02 ( 0.15233E+01/electron) + V_local (planewave) : -0.4311062944E+02 ( -0.53888E+01/electron) + V_nl (planewave) : -0.1150358275E+01 ( -0.14379E+00/electron) + V_Coul (planewave) : 0.3354985510E+02 ( 0.41937E+01/electron) + V_xc. (planewave) : -0.5470161588E+01 ( -0.68377E+00/electron) + Virial Coefficient : -0.1327775539E+01 + + orbital energies: + -0.2574677E+00 ( -7.006eV) -0.2574677E+00 ( -7.006eV) + -0.3205617E+00 ( -8.723eV) -0.3205617E+00 ( -8.723eV) + -0.4963223E+00 ( -13.506eV) -0.4963223E+00 ( -13.506eV) + -0.9229108E+00 ( -25.114eV) -0.9229108E+00 ( -25.114eV) + + Total PSPW energy : -0.1716719251E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 1.0813128170639175E-010 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0565, 0.0000 ) +spin down ( 0.0000, 0.0565, -0.0000 ) + total ( 0.0000, 0.0565, -0.0000 ) +ionic ( 0.0000, 0.1375, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.6474, 0.0000 ) au +|mu| = 0.6474 au, 1.6455 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.318714E+01 + main loop : 0.117217E+02 + epilogue : 0.100226E+00 + total : 0.150090E+02 + cputime/step: 0.239217E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step percent + total time : 0.150105E+02 0.306337E+00 100.0 % + i/o time : 0.172948E+01 0.352954E-01 11.5 % + FFTs : 0.350640E+01 0.715591E-01 23.4 % + dot products : 0.115620E+00 0.235959E-02 0.8 % + geodesic : 0.261577E+00 0.533831E-02 1.7 % + ffm_dgemm : 0.260221E-01 0.531062E-03 0.2 % + fmf_dgemm : 0.213527E+00 0.435769E-02 1.4 % + mmm_dgemm : 0.424999E-03 0.867345E-05 0.0 % + m_diagonalize : 0.627984E-03 0.128160E-04 0.0 % + exchange correlation : 0.717190E+01 0.146365E+00 47.8 % + local pseudopotentials : 0.189600E-02 0.386939E-04 0.0 % + non-local pseudopotentials : 0.147676E+00 0.301380E-02 1.0 % + hartree potentials : 0.265660E-01 0.542163E-03 0.2 % + ion-ion interaction : 0.390200E-02 0.796327E-04 0.0 % + structure factors : 0.172898E-01 0.352853E-03 0.1 % + phase factors : 0.800000E-05 0.163265E-06 0.0 % + masking and packing : 0.474714E+00 0.968805E-02 3.2 % + queue fft : 0.282510E+01 0.576551E-01 18.8 % + queue fft (serial) : 0.116453E+01 0.237659E-01 7.8 % + queue fft (message passing): 0.157192E+01 0.320799E-01 10.5 % + non-local psp FFM : 0.633020E-01 0.129188E-02 0.4 % + non-local psp FMF : 0.676630E-01 0.138088E-02 0.5 % + non-local psp FFM A : 0.142149E-01 0.290099E-03 0.1 % + non-local psp FFM B : 0.294500E-01 0.601021E-03 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:42:19 2020 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:42:19 2020 <<< + ================ input data ======================== + pseudopotential is not correctly formatted:O.vpp + + Generated formatted_filename: ./O.vpp + pseudopotential is not correctly formatted:H.vpp + + Generated formatted_filename: ./H.vpp + Error reading psi - bad grid + nfft : 80 80 80 + ngrid: 96 96 96 + Error reading psi - bad grid + nfft : 80 80 80 + ngrid: 96 96 96 + Error reading psi - bad grid + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: pspw_revpbe_H2O1.movecs + new_filename: pspw_revpbe_H2O1.movecs + converting : 80x 80x 80 --> 96x 96x 96 +converting .... psi: 1 spin: 1 +converting .... psi: 2 spin: 1 +converting .... psi: 3 spin: 1 +converting .... psi: 4 spin: 1 +converting .... psi: 1 spin: 2 +converting .... psi: 2 spin: 2 +converting .... psi: 3 spin: 2 +converting .... psi: 4 spin: 2 + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = unrestricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:42:23 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1717817257E+02 -0.27419E-06 0.24456E-03 + 20 -0.1717817299E+02 -0.99519E-07 0.96941E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:42:38 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1717817299E+02 ( -0.57261E+01/ion) + total orbital energy: -0.3991710591E+01 ( -0.49896E+00/electron) + hartree energy : 0.1678956295E+02 ( 0.20987E+01/electron) + exc-corr energy : -0.4238742865E+01 ( -0.52984E+00/electron) + ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) + + kinetic (planewave) : 0.1222285511E+02 ( 0.15279E+01/electron) + V_local (planewave) : -0.4314676313E+02 ( -0.53933E+01/electron) + V_nl (planewave) : -0.1171733490E+01 ( -0.14647E+00/electron) + V_Coul (planewave) : 0.3357912589E+02 ( 0.41974E+01/electron) + V_xc. (planewave) : -0.5475194979E+01 ( -0.68440E+00/electron) + Virial Coefficient : -0.1326577592E+01 + + orbital energies: + -0.2578782E+00 ( -7.017eV) -0.2578782E+00 ( -7.017eV) + -0.3204476E+00 ( -8.720eV) -0.3204477E+00 ( -8.720eV) + -0.4964513E+00 ( -13.509eV) -0.4964513E+00 ( -13.509eV) + -0.9210781E+00 ( -25.064eV) -0.9210781E+00 ( -25.064eV) + + Total PSPW energy : -0.1717817299E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 4.9184656347733835E-011 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0562, 0.0000 ) +spin down ( 0.0000, 0.0562, -0.0000 ) + total ( 0.0000, 0.0562, -0.0000 ) +ionic ( 0.0000, 0.1375, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.6500, 0.0000 ) au +|mu| = 0.6500 au, 1.6520 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.425687E+01 + main loop : 0.148823E+02 + epilogue : 0.174682E+00 + total : 0.193138E+02 + cputime/step: 0.450978E+00 ( 33 evalulations, 13 linesearches) + + +Time spent doing total step percent + total time : 0.193156E+02 0.585320E+00 100.0 % + i/o time : 0.278643E+01 0.844374E-01 14.4 % + FFTs : 0.502658E+01 0.152321E+00 26.0 % + dot products : 0.125504E+00 0.380316E-02 0.6 % + geodesic : 0.265132E+00 0.803430E-02 1.4 % + ffm_dgemm : 0.259160E-01 0.785334E-03 0.1 % + fmf_dgemm : 0.220628E+00 0.668569E-02 1.1 % + mmm_dgemm : 0.286999E-03 0.869694E-05 0.0 % + m_diagonalize : 0.401990E-03 0.121815E-04 0.0 % + exchange correlation : 0.921818E+01 0.279339E+00 47.7 % + local pseudopotentials : 0.263300E-02 0.797879E-04 0.0 % + non-local pseudopotentials : 0.178798E+00 0.541812E-02 0.9 % + hartree potentials : 0.292340E-01 0.885879E-03 0.2 % + ion-ion interaction : 0.454100E-02 0.137606E-03 0.0 % + structure factors : 0.211769E-01 0.641724E-03 0.1 % + phase factors : 0.900000E-05 0.272727E-06 0.0 % + masking and packing : 0.633774E+00 0.192053E-01 3.3 % + queue fft : 0.355484E+01 0.107722E+00 18.4 % + queue fft (serial) : 0.137926E+01 0.417957E-01 7.1 % + queue fft (message passing): 0.206410E+01 0.625486E-01 10.7 % + non-local psp FFM : 0.718920E-01 0.217855E-02 0.4 % + non-local psp FMF : 0.838320E-01 0.254036E-02 0.4 % + non-local psp FFM A : 0.157959E-01 0.478664E-03 0.1 % + non-local psp FFM B : 0.357230E-01 0.108252E-02 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:42:38 2020 <<< + + Task times cpu: 52.1s wall: 52.1s + + + NWChem Input Module + ------------------- + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:42:38 2020 <<< + ================ input data ======================== + wavefunction adjust, new psi:pspw_revpbe_H2O1.movecs + - spin, nalpha, nbeta: 1 4 0 + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:42:40 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1717817303E+02 -0.40081E-07 0.92568E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:42:41 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1717817303E+02 ( -0.57261E+01/ion) + total orbital energy: -0.3991707397E+01 ( -0.99793E+00/electron) + hartree energy : 0.1678956623E+02 ( 0.41974E+01/electron) + exc-corr energy : -0.4238742273E+01 ( -0.10597E+01/electron) + ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) + + kinetic (planewave) : 0.1222286144E+02 ( 0.30557E+01/electron) + V_local (planewave) : -0.4314677274E+02 ( -0.10787E+02/electron) + V_nl (planewave) : -0.1171734116E+01 ( -0.29293E+00/electron) + V_Coul (planewave) : 0.3357913245E+02 ( 0.83948E+01/electron) + V_xc. (planewave) : -0.5475194431E+01 ( -0.13688E+01/electron) + Virial Coefficient : -0.1326577162E+01 + + orbital energies: + -0.2578777E+00 ( -7.017eV) + -0.3204475E+00 ( -8.720eV) + -0.4964510E+00 ( -13.509eV) + -0.9210775E+00 ( -25.064eV) + + Total PSPW energy : -0.1717817303E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0562, 0.0000 ) +spin down ( 0.0000, 0.0562, 0.0000 ) + total ( 0.0000, 0.0562, 0.0000 ) +ionic ( 0.0000, 0.1375, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.6500, -0.0000 ) au +|mu| = 0.6500 au, 1.6520 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.169288E+01 + main loop : 0.110568E+01 + epilogue : 0.867700E-01 + total : 0.288533E+01 + cputime/step: 0.221136E+00 ( 5 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.288713E+01 0.577426E+00 100.0 % + i/o time : 0.191675E+00 0.383350E-01 6.6 % + FFTs : 0.418673E+00 0.837346E-01 14.5 % + dot products : 0.767896E-02 0.153579E-02 0.3 % + geodesic : 0.924200E-02 0.184840E-02 0.3 % + ffm_dgemm : 0.958003E-03 0.191601E-03 0.0 % + fmf_dgemm : 0.822098E-02 0.164420E-02 0.3 % + mmm_dgemm : 0.220000E-04 0.440000E-05 0.0 % + m_diagonalize : 0.519980E-04 0.103996E-04 0.0 % + exchange correlation : 0.603144E+00 0.120629E+00 20.9 % + local pseudopotentials : 0.241900E-02 0.483800E-03 0.1 % + non-local pseudopotentials : 0.162620E-01 0.325240E-02 0.6 % + hartree potentials : 0.481400E-02 0.962800E-03 0.2 % + ion-ion interaction : 0.217200E-02 0.434400E-03 0.1 % + structure factors : 0.444798E-02 0.889596E-03 0.2 % + phase factors : 0.999900E-05 0.199980E-05 0.0 % + masking and packing : 0.671829E-01 0.134366E-01 2.3 % + queue fft : 0.268116E+00 0.536232E-01 9.3 % + queue fft (serial) : 0.103459E+00 0.206918E-01 3.6 % + queue fft (message passing): 0.156008E+00 0.312016E-01 5.4 % + non-local psp FFM : 0.717800E-02 0.143560E-02 0.2 % + non-local psp FMF : 0.640900E-02 0.128180E-02 0.2 % + non-local psp FFM A : 0.225899E-02 0.451797E-03 0.1 % + non-local psp FFM B : 0.266200E-02 0.532400E-03 0.1 % + + >>> JOB COMPLETED AT Fri Jan 10 17:42:41 2020 <<< + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + pspw_revpbe QA test for H2O + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 30 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = + + + ------------------- + Energy Minimization + ------------------- + + + Using diagonal initial Hessian + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.05890000 0.00000000 + 2 H 1.0000 -0.81100000 0.46770000 0.00000000 + 3 H 1.0000 0.81100000 0.46770000 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0823094384 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.8772108039 0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:42:41 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:42:43 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1717817305E+02 -0.20459E-07 0.12277E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:42:44 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1717817305E+02 ( -0.57261E+01/ion) + total orbital energy: -0.3991705555E+01 ( -0.99793E+00/electron) + hartree energy : 0.1678956816E+02 ( 0.41974E+01/electron) + exc-corr energy : -0.4238742172E+01 ( -0.10597E+01/electron) + ion-ion energy : 0.2366648438E+01 ( 0.78888E+00/ion) + + kinetic (planewave) : 0.1222286221E+02 ( 0.30557E+01/electron) + V_local (planewave) : -0.4314677784E+02 ( -0.10787E+02/electron) + V_nl (planewave) : -0.1171731845E+01 ( -0.29293E+00/electron) + V_Coul (planewave) : 0.3357913632E+02 ( 0.83948E+01/electron) + V_xc. (planewave) : -0.5475194404E+01 ( -0.13688E+01/electron) + Virial Coefficient : -0.1326576990E+01 + + orbital energies: + -0.2578775E+00 ( -7.017eV) + -0.3204474E+00 ( -8.720eV) + -0.4964508E+00 ( -13.509eV) + -0.9210771E+00 ( -25.064eV) + + Total PSPW energy : -0.1717817305E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0562, 0.0000 ) +spin down ( 0.0000, 0.0562, 0.0000 ) + total ( 0.0000, 0.0562, 0.0000 ) +ionic ( 0.0000, 0.1375, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000, 0.6500, -0.0000 ) au +|mu| = 0.6500 au, 1.6520 Debye + + +Translation force removed: ( -0.00000 -0.00052 -0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( -0.000000 -0.000180 -0.000000 ) + 2 H ( 0.025593 0.000720 0.000001 ) + 3 H ( -0.025593 0.000720 0.000001 ) + C.O.M. ( 0.000000 -0.000000 -0.000000 ) + =============================================== + |F| = 0.362085E-01 + |F|/nion = 0.120695E-01 + max|Fatom|= 0.256030E-01 ( 1.317eV/Angstrom) + + + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.148382E+01 + main loop : 0.112738E+01 + epilogue : 0.862340E-01 + total : 0.269744E+01 + cputime/step: 0.225476E+00 ( 5 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.269929E+01 0.539857E+00 100.0 % + i/o time : 0.184928E+00 0.369856E-01 6.9 % + FFTs : 0.413084E+00 0.826168E-01 15.3 % + dot products : 0.125209E-01 0.250418E-02 0.5 % + geodesic : 0.939700E-02 0.187940E-02 0.3 % + ffm_dgemm : 0.971003E-03 0.194201E-03 0.0 % + fmf_dgemm : 0.824499E-02 0.164900E-02 0.3 % + mmm_dgemm : 0.250000E-04 0.500000E-05 0.0 % + m_diagonalize : 0.509980E-04 0.101996E-04 0.0 % + exchange correlation : 0.595792E+00 0.119158E+00 22.1 % + local pseudopotentials : 0.685100E-02 0.137020E-02 0.3 % + non-local pseudopotentials : 0.230240E-01 0.460480E-02 0.9 % + hartree potentials : 0.499100E-02 0.998200E-03 0.2 % + ion-ion interaction : 0.636300E-02 0.127260E-02 0.2 % + structure factors : 0.840798E-02 0.168160E-02 0.3 % + phase factors : 0.110000E-04 0.220000E-05 0.0 % + masking and packing : 0.708769E-01 0.141754E-01 2.6 % + queue fft : 0.273456E+00 0.546912E-01 10.1 % + queue fft (serial) : 0.104803E+00 0.209606E-01 3.9 % + queue fft (message passing): 0.159210E+00 0.318420E-01 5.9 % + non-local psp FFM : 0.833900E-02 0.166780E-02 0.3 % + non-local psp FMF : 0.612100E-02 0.122420E-02 0.2 % + non-local psp FFM A : 0.251699E-02 0.503397E-03 0.1 % + non-local psp FFM B : 0.299101E-02 0.598201E-03 0.1 % + + >>> JOB COMPLETED AT Fri Jan 10 17:42:44 2020 <<< + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -17.17817305 0.0D+00 0.02559 0.01207 0.00000 0.00000 57.7 + + + Restricting large step in mode 1 eval= 7.6D-02 step=-3.4D-01 new=-3.0D-01 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:42:44 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:42:45 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1717739980E+02 -0.78272E-03 0.68960E-01 + 20 -0.1717899904E+02 -0.25150E-04 0.88096E-04 + 30 -0.1717907346E+02 -0.14764E-05 0.20057E-05 + 40 -0.1717907729E+02 -0.89072E-07 0.49728E-07 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:43:06 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1717907729E+02 ( -0.57264E+01/ion) + total orbital energy: -0.4021975124E+01 ( -0.10055E+01/electron) + hartree energy : 0.1679095757E+02 ( 0.41977E+01/electron) + exc-corr energy : -0.4238945069E+01 ( -0.10597E+01/electron) + ion-ion energy : 0.2397315310E+01 ( 0.79911E+00/ion) + + kinetic (planewave) : 0.1218415500E+02 ( 0.30460E+01/electron) + V_local (planewave) : -0.4317460306E+02 ( -0.10794E+02/electron) + V_nl (planewave) : -0.1137957032E+01 ( -0.28449E+00/electron) + V_Coul (planewave) : 0.3358191514E+02 ( 0.83955E+01/electron) + V_xc. (planewave) : -0.5475485163E+01 ( -0.13689E+01/electron) + Virial Coefficient : -0.1330098815E+01 + + orbital energies: + -0.2607824E+00 ( -7.096eV) + -0.3531580E+00 ( -9.610eV) + -0.4644130E+00 ( -12.637eV) + -0.9326342E+00 ( -25.378eV) + + Total PSPW energy : -0.1717907729E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, -0.0506, 0.0000 ) +spin down ( -0.0000, -0.0506, 0.0000 ) + total ( -0.0000, -0.0506, 0.0000 ) +ionic ( -0.0000, 0.0432, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7504, -0.0000 ) au +|mu| = 0.7504 au, 1.9073 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.148250E+01 + main loop : 0.204296E+02 + epilogue : 0.854990E-01 + total : 0.219976E+02 + cputime/step: 0.234823E+00 ( 87 evalulations, 39 linesearches) + + +Time spent doing total step percent + total time : 0.219994E+02 0.252866E+00 100.0 % + i/o time : 0.184655E+00 0.212247E-02 0.8 % + FFTs : 0.774587E+01 0.890330E-01 35.2 % + dot products : 0.204655E+00 0.235236E-02 0.9 % + geodesic : 0.429763E+00 0.493980E-02 2.0 % + ffm_dgemm : 0.400491E-01 0.460334E-03 0.2 % + fmf_dgemm : 0.331308E+00 0.380814E-02 1.5 % + mmm_dgemm : 0.807994E-03 0.928729E-05 0.0 % + m_diagonalize : 0.107497E-02 0.123559E-04 0.0 % + exchange correlation : 0.110455E+02 0.126960E+00 50.2 % + local pseudopotentials : 0.297200E-02 0.341609E-04 0.0 % + non-local pseudopotentials : 0.317928E+00 0.365434E-02 1.4 % + hartree potentials : 0.805990E-01 0.926425E-03 0.4 % + ion-ion interaction : 0.908200E-02 0.104391E-03 0.0 % + structure factors : 0.506557E-01 0.582250E-03 0.2 % + phase factors : 0.999900E-05 0.114931E-06 0.0 % + masking and packing : 0.980341E+00 0.112683E-01 4.5 % + queue fft : 0.519438E+01 0.597056E-01 23.6 % + queue fft (serial) : 0.196878E+01 0.226297E-01 8.9 % + queue fft (message passing): 0.305977E+01 0.351698E-01 13.9 % + non-local psp FFM : 0.146417E+00 0.168295E-02 0.7 % + non-local psp FMF : 0.119079E+00 0.136872E-02 0.5 % + non-local psp FFM A : 0.449828E-01 0.517044E-03 0.2 % + non-local psp FFM B : 0.527940E-01 0.606828E-03 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:43:06 2020 <<< + Line search: + step= 1.00 grad=-8.8D-03 hess= 7.9D-03 energy= -17.179077 mode=downhill + new step= 0.56 predicted energy= -17.180632 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.00000000 -0.10334757 -0.00000000 + 2 H 1.0000 -0.76094170 0.48992378 0.00000000 + 3 H 1.0000 0.76094170 0.48992378 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1226806364 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000626 0.2892547598 -0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:43:06 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:43:07 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1718035957E+02 -0.15177E-03 0.13810E-01 + 20 -0.1718065976E+02 -0.42044E-05 0.17698E-04 + 30 -0.1718067226E+02 -0.26275E-06 0.25237E-06 + 40 -0.1718067279E+02 -0.80395E-07 0.68646E-08 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:43:27 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1718067279E+02 ( -0.57269E+01/ion) + total orbital energy: -0.4013880396E+01 ( -0.10035E+01/electron) + hartree energy : 0.1680607925E+02 ( 0.42015E+01/electron) + exc-corr energy : -0.4241815283E+01 ( -0.10605E+01/electron) + ion-ion energy : 0.2401916467E+01 ( 0.80064E+00/ion) + + kinetic (planewave) : 0.1221110219E+02 ( 0.30528E+01/electron) + V_local (planewave) : -0.4320130141E+02 ( -0.10800E+02/electron) + V_nl (planewave) : -0.1156653997E+01 ( -0.28916E+00/electron) + V_Coul (planewave) : 0.3361215851E+02 ( 0.84030E+01/electron) + V_xc. (planewave) : -0.5479185680E+01 ( -0.13698E+01/electron) + Virial Coefficient : -0.1328707461E+01 + + orbital energies: + -0.2596569E+00 ( -7.066eV) + -0.3384766E+00 ( -9.210eV) + -0.4805090E+00 ( -13.075eV) + -0.9282976E+00 ( -25.260eV) + + Total PSPW energy : -0.1718067279E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, -0.0036, 0.0000 ) +spin down ( -0.0000, -0.0036, 0.0000 ) + total ( -0.0000, -0.0036, 0.0000 ) +ionic ( -0.0000, 0.0850, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7090, -0.0000 ) au +|mu| = 0.7090 au, 1.8019 Debye + + +Translation force removed: ( 0.00000 0.01255 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000000 0.005347 0.000000 ) + 2 H ( 0.012049 -0.021381 -0.000000 ) + 3 H ( -0.012049 -0.021381 -0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) + =============================================== + |F| = 0.351170E-01 + |F|/nion = 0.117057E-01 + max|Fatom|= 0.245419E-01 ( 1.262eV/Angstrom) + + + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.162903E+01 + main loop : 0.197115E+02 + epilogue : 0.838320E-01 + total : 0.214243E+02 + cputime/step: 0.255993E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step percent + total time : 0.214262E+02 0.278262E+00 100.0 % + i/o time : 0.239633E+00 0.311212E-02 1.1 % + FFTs : 0.758900E+01 0.985585E-01 35.4 % + dot products : 0.205189E+00 0.266479E-02 1.0 % + geodesic : 0.412216E+00 0.535345E-02 1.9 % + ffm_dgemm : 0.405531E-01 0.526663E-03 0.2 % + fmf_dgemm : 0.328517E+00 0.426645E-02 1.5 % + mmm_dgemm : 0.862995E-03 0.112077E-04 0.0 % + m_diagonalize : 0.107797E-02 0.139996E-04 0.0 % + exchange correlation : 0.106645E+02 0.138500E+00 49.8 % + local pseudopotentials : 0.712000E-02 0.924675E-04 0.0 % + non-local pseudopotentials : 0.329051E+00 0.427339E-02 1.5 % + hartree potentials : 0.770210E-01 0.100027E-02 0.4 % + ion-ion interaction : 0.176660E-01 0.229429E-03 0.1 % + structure factors : 0.562868E-01 0.730997E-03 0.3 % + phase factors : 0.180000E-04 0.233766E-06 0.0 % + masking and packing : 0.969286E+00 0.125881E-01 4.5 % + queue fft : 0.495462E+01 0.643457E-01 23.1 % + queue fft (serial) : 0.187237E+01 0.243164E-01 8.7 % + queue fft (message passing): 0.291913E+01 0.379107E-01 13.6 % + non-local psp FFM : 0.148046E+00 0.192268E-02 0.7 % + non-local psp FMF : 0.118368E+00 0.153725E-02 0.6 % + non-local psp FFM A : 0.418378E-01 0.543348E-03 0.2 % + non-local psp FFM B : 0.555650E-01 0.721624E-03 0.3 % + + >>> JOB COMPLETED AT Fri Jan 10 17:43:27 2020 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -17.18067279 -2.5D-03 0.02138 0.01171 0.05625 0.09460 101.2 + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:43:27 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:43:29 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1718104171E+02 -0.35202E-04 0.36078E-02 + 20 -0.1718111999E+02 -0.11962E-05 0.38829E-05 + 30 -0.1718112321E+02 -0.64399E-07 0.12127E-06 + 40 -0.1718112326E+02 -0.49131E-07 0.19483E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:43:45 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1718112326E+02 ( -0.57270E+01/ion) + total orbital energy: -0.4060360050E+01 ( -0.10151E+01/electron) + hartree energy : 0.1695494575E+02 ( 0.42387E+01/electron) + exc-corr energy : -0.4267048618E+01 ( -0.10668E+01/electron) + ion-ion energy : 0.2589189775E+01 ( 0.86306E+00/ion) + + kinetic (planewave) : 0.1232019073E+02 ( 0.30800E+01/electron) + V_local (planewave) : -0.4357926235E+02 ( -0.10895E+02/electron) + V_nl (planewave) : -0.1199138540E+01 ( -0.29978E+00/electron) + V_Coul (planewave) : 0.3390989150E+02 ( 0.84775E+01/electron) + V_xc. (planewave) : -0.5512041385E+01 ( -0.13780E+01/electron) + Virial Coefficient : -0.1329569577E+01 + + orbital energies: + -0.2614933E+00 ( -7.116eV) + -0.3382888E+00 ( -9.205eV) + -0.4917419E+00 ( -13.381eV) + -0.9386561E+00 ( -25.542eV) + + Total PSPW energy : -0.1718112326E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, 0.0147, 0.0000 ) +spin down ( -0.0000, 0.0147, 0.0000 ) + total ( -0.0000, 0.0147, 0.0000 ) +ionic ( -0.0000, 0.1023, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7006, -0.0000 ) au +|mu| = 0.7006 au, 1.7807 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.148013E+01 + main loop : 0.164305E+02 + epilogue : 0.825160E-01 + total : 0.179931E+02 + cputime/step: 0.228201E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step percent + total time : 0.179949E+02 0.249929E+00 100.0 % + i/o time : 0.185409E+00 0.257513E-02 1.0 % + FFTs : 0.628401E+01 0.872779E-01 34.9 % + dot products : 0.152585E+00 0.211924E-02 0.8 % + geodesic : 0.318445E+00 0.442285E-02 1.8 % + ffm_dgemm : 0.300261E-01 0.417029E-03 0.2 % + fmf_dgemm : 0.258974E+00 0.359686E-02 1.4 % + mmm_dgemm : 0.601998E-03 0.836108E-05 0.0 % + m_diagonalize : 0.900973E-03 0.125135E-04 0.0 % + exchange correlation : 0.900485E+01 0.125067E+00 50.0 % + local pseudopotentials : 0.502800E-02 0.698333E-04 0.0 % + non-local pseudopotentials : 0.260862E+00 0.362308E-02 1.4 % + hartree potentials : 0.648380E-01 0.900528E-03 0.4 % + ion-ion interaction : 0.889900E-02 0.123597E-03 0.0 % + structure factors : 0.429828E-01 0.596983E-03 0.2 % + phase factors : 0.110000E-04 0.152778E-06 0.0 % + masking and packing : 0.775992E+00 0.107777E-01 4.3 % + queue fft : 0.409848E+01 0.569234E-01 22.8 % + queue fft (serial) : 0.157412E+01 0.218627E-01 8.7 % + queue fft (message passing): 0.239354E+01 0.332436E-01 13.3 % + non-local psp FFM : 0.118581E+00 0.164696E-02 0.7 % + non-local psp FMF : 0.990860E-01 0.137619E-02 0.6 % + non-local psp FFM A : 0.359788E-01 0.499706E-03 0.2 % + non-local psp FFM B : 0.421620E-01 0.585584E-03 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:43:45 2020 <<< + Line search: + step= 1.00 grad=-1.4D-03 hess= 1.0D-03 energy= -17.181123 mode=downhill + new step= 0.73 predicted energy= -17.181199 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.00000000 -0.09272954 -0.00000000 + 2 H 1.0000 -0.74962278 0.48461477 0.00000000 + 3 H 1.0000 0.74962278 0.48461477 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.3013826174 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000340 0.4297109368 -0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:43:45 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:43:47 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1718120055E+02 -0.26705E-05 0.27541E-03 + 20 -0.1718120647E+02 -0.84089E-07 0.29403E-06 + 30 -0.1718120653E+02 -0.61036E-07 0.36141E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:43:57 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1718120653E+02 ( -0.57271E+01/ion) + total orbital energy: -0.4047501195E+01 ( -0.10119E+01/electron) + hartree energy : 0.1691334625E+02 ( 0.42283E+01/electron) + exc-corr energy : -0.4259951849E+01 ( -0.10650E+01/electron) + ion-ion energy : 0.2536789292E+01 ( 0.84560E+00/ion) + + kinetic (planewave) : 0.1228938617E+02 ( 0.30723E+01/electron) + V_local (planewave) : -0.4347353526E+02 ( -0.10868E+02/electron) + V_nl (planewave) : -0.1187241128E+01 ( -0.29681E+00/electron) + V_Coul (planewave) : 0.3382669250E+02 ( 0.84567E+01/electron) + V_xc. (planewave) : -0.5502803469E+01 ( -0.13757E+01/electron) + Virial Coefficient : -0.1329349338E+01 + + orbital energies: + -0.2610063E+00 ( -7.102eV) + -0.3383561E+00 ( -9.207eV) + -0.4886112E+00 ( -13.296eV) + -0.9357770E+00 ( -25.464eV) + + Total PSPW energy : -0.1718120653E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, 0.0096, 0.0000 ) +spin down ( -0.0000, 0.0096, 0.0000 ) + total ( -0.0000, 0.0096, 0.0000 ) +ionic ( -0.0000, 0.0975, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7036, -0.0000 ) au +|mu| = 0.7036 au, 1.7882 Debye + + +Translation force removed: ( 0.00000 -0.00007 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000000 -0.000078 0.000000 ) + 2 H ( 0.000100 0.000310 -0.000000 ) + 3 H ( -0.000100 0.000310 -0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) + =============================================== + |F| = 0.467745E-03 + |F|/nion = 0.155915E-03 + max|Fatom|= 0.326157E-03 ( 0.017eV/Angstrom) + + + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.146867E+01 + main loop : 0.103937E+02 + epilogue : 0.818460E-01 + total : 0.119442E+02 + cputime/step: 0.212117E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step percent + total time : 0.119460E+02 0.243796E+00 100.0 % + i/o time : 0.177631E+00 0.362512E-02 1.5 % + FFTs : 0.395109E+01 0.806344E-01 33.1 % + dot products : 0.922324E-01 0.188229E-02 0.8 % + geodesic : 0.204168E+00 0.416669E-02 1.7 % + ffm_dgemm : 0.178831E-01 0.364960E-03 0.1 % + fmf_dgemm : 0.168374E+00 0.343620E-02 1.4 % + mmm_dgemm : 0.378996E-03 0.773461E-05 0.0 % + m_diagonalize : 0.546982E-03 0.111629E-04 0.0 % + exchange correlation : 0.575989E+01 0.117549E+00 48.2 % + local pseudopotentials : 0.567000E-02 0.115714E-03 0.0 % + non-local pseudopotentials : 0.161817E+00 0.330239E-02 1.4 % + hartree potentials : 0.399570E-01 0.815449E-03 0.3 % + ion-ion interaction : 0.963100E-02 0.196551E-03 0.1 % + structure factors : 0.297878E-01 0.607915E-03 0.2 % + phase factors : 0.900000E-05 0.183673E-06 0.0 % + masking and packing : 0.476148E+00 0.971731E-02 4.0 % + queue fft : 0.255762E+01 0.521962E-01 21.4 % + queue fft (serial) : 0.999622E+00 0.204005E-01 8.4 % + queue fft (message passing): 0.147758E+01 0.301546E-01 12.4 % + non-local psp FFM : 0.715750E-01 0.146072E-02 0.6 % + non-local psp FMF : 0.604910E-01 0.123451E-02 0.5 % + non-local psp FFM A : 0.233039E-01 0.475589E-03 0.2 % + non-local psp FFM B : 0.262870E-01 0.536470E-03 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:43:57 2020 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -17.18120653 -5.3D-04 0.00031 0.00016 0.01299 0.02139 131.1 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:43:57 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:43:59 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1718120682E+02 -0.29603E-07 0.28806E-05 + 20 -0.1718120684E+02 -0.20481E-07 0.28431E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:44:04 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1718120684E+02 ( -0.57271E+01/ion) + total orbital energy: -0.4047462258E+01 ( -0.10119E+01/electron) + hartree energy : 0.1691310992E+02 ( 0.42283E+01/electron) + exc-corr energy : -0.4259924120E+01 ( -0.10650E+01/electron) + ion-ion energy : 0.2536521147E+01 ( 0.84551E+00/ion) + + kinetic (planewave) : 0.1228893208E+02 ( 0.30722E+01/electron) + V_local (planewave) : -0.4347299991E+02 ( -0.10868E+02/electron) + V_nl (planewave) : -0.1186845952E+01 ( -0.29671E+00/electron) + V_Coul (planewave) : 0.3382621984E+02 ( 0.84566E+01/electron) + V_xc. (planewave) : -0.5502768315E+01 ( -0.13757E+01/electron) + Virial Coefficient : -0.1329358339E+01 + + orbital energies: + -0.2610064E+00 ( -7.102eV) + -0.3385417E+00 ( -9.212eV) + -0.4883690E+00 ( -13.289eV) + -0.9358141E+00 ( -25.465eV) + + Total PSPW energy : -0.1718120684E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0090, 0.0000 ) +spin down ( 0.0000, 0.0090, 0.0000 ) + total ( 0.0000, 0.0090, 0.0000 ) +ionic ( 0.0000, 0.0969, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7034, -0.0000 ) au +|mu| = 0.7034 au, 1.7878 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.152814E+01 + main loop : 0.572029E+01 + epilogue : 0.816720E-01 + total : 0.733010E+01 + cputime/step: 0.211863E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step percent + total time : 0.733187E+01 0.271551E+00 100.0 % + i/o time : 0.180076E+00 0.666948E-02 2.5 % + FFTs : 0.217108E+01 0.804103E-01 29.6 % + dot products : 0.521497E-01 0.193147E-02 0.7 % + geodesic : 0.104511E+00 0.387078E-02 1.4 % + ffm_dgemm : 0.956603E-02 0.354297E-03 0.1 % + fmf_dgemm : 0.856119E-01 0.317081E-02 1.2 % + mmm_dgemm : 0.197999E-03 0.733330E-05 0.0 % + m_diagonalize : 0.304989E-03 0.112959E-04 0.0 % + exchange correlation : 0.315177E+01 0.116732E+00 43.0 % + local pseudopotentials : 0.234100E-02 0.867037E-04 0.0 % + non-local pseudopotentials : 0.921380E-01 0.341252E-02 1.3 % + hartree potentials : 0.226570E-01 0.839148E-03 0.3 % + ion-ion interaction : 0.431300E-02 0.159741E-03 0.1 % + structure factors : 0.162529E-01 0.601959E-03 0.2 % + phase factors : 0.699900E-05 0.259222E-06 0.0 % + masking and packing : 0.270726E+00 0.100269E-01 3.7 % + queue fft : 0.141747E+01 0.524987E-01 19.3 % + queue fft (serial) : 0.557621E+00 0.206526E-01 7.6 % + queue fft (message passing): 0.815027E+00 0.301862E-01 11.1 % + non-local psp FFM : 0.429190E-01 0.158959E-02 0.6 % + non-local psp FMF : 0.350400E-01 0.129778E-02 0.5 % + non-local psp FFM A : 0.131069E-01 0.485442E-03 0.2 % + non-local psp FFM B : 0.152290E-01 0.564037E-03 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:44:05 2020 <<< + Line search: + step= 1.00 grad=-5.5D-07 hess= 2.5D-07 energy= -17.181207 mode=downhill + new step= 1.12 predicted energy= -17.181207 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.09329116 -0.00000000 + 2 H 1.0000 -0.74907258 0.48489558 0.00000000 + 3 H 1.0000 0.74907258 0.48489558 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.3008979899 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000137 0.4222817789 -0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:44:05 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:44:06 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1718120678E+02 -0.81420E-07 0.30194E-07 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:44:07 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1718120678E+02 ( -0.57271E+01/ion) + total orbital energy: -0.4047493733E+01 ( -0.10119E+01/electron) + hartree energy : 0.1691304369E+02 ( 0.42283E+01/electron) + exc-corr energy : -0.4259919333E+01 ( -0.10650E+01/electron) + ion-ion energy : 0.2536488875E+01 ( 0.84550E+00/ion) + + kinetic (planewave) : 0.1228886783E+02 ( 0.30722E+01/electron) + V_local (planewave) : -0.4347290096E+02 ( -0.10868E+02/electron) + V_nl (planewave) : -0.1186786893E+01 ( -0.29670E+00/electron) + V_Coul (planewave) : 0.3382608739E+02 ( 0.84565E+01/electron) + V_xc. (planewave) : -0.5502761107E+01 ( -0.13757E+01/electron) + Virial Coefficient : -0.1329362622E+01 + + orbital energies: + -0.2610154E+00 ( -7.103eV) + -0.3385896E+00 ( -9.214eV) + -0.4883325E+00 ( -13.288eV) + -0.9358094E+00 ( -25.465eV) + + Total PSPW energy : -0.1718120678E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0090, 0.0000 ) +spin down ( 0.0000, 0.0090, 0.0000 ) + total ( 0.0000, 0.0090, 0.0000 ) +ionic ( 0.0000, 0.0969, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7031, -0.0000 ) au +|mu| = 0.7031 au, 1.7870 Debye + + +Translation force removed: ( -0.00000 0.00101 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( -0.000000 0.000218 0.000000 ) + 2 H ( -0.000026 -0.000871 -0.000000 ) + 3 H ( 0.000026 -0.000871 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 0.000000 ) + =============================================== + |F| = 0.125172E-02 + |F|/nion = 0.417239E-03 + max|Fatom|= 0.871589E-03 ( 0.045eV/Angstrom) + + + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.163937E+01 + main loop : 0.133043E+01 + epilogue : 0.807640E-01 + total : 0.305056E+01 + cputime/step: 0.221739E+00 ( 6 evalulations, 2 linesearches) + + +Time spent doing total step percent + total time : 0.305218E+01 0.508696E+00 100.0 % + i/o time : 0.204068E+00 0.340113E-01 6.7 % + FFTs : 0.500246E+00 0.833743E-01 16.4 % + dot products : 0.143839E-01 0.239731E-02 0.5 % + geodesic : 0.166430E-01 0.277383E-02 0.5 % + ffm_dgemm : 0.203500E-02 0.339167E-03 0.1 % + fmf_dgemm : 0.139250E-01 0.232083E-02 0.5 % + mmm_dgemm : 0.330000E-04 0.550000E-05 0.0 % + m_diagonalize : 0.759980E-04 0.126663E-04 0.0 % + exchange correlation : 0.718550E+00 0.119758E+00 23.5 % + local pseudopotentials : 0.572400E-02 0.954000E-03 0.2 % + non-local pseudopotentials : 0.250260E-01 0.417100E-02 0.8 % + hartree potentials : 0.594700E-02 0.991167E-03 0.2 % + ion-ion interaction : 0.506700E-02 0.844500E-03 0.2 % + structure factors : 0.783998E-02 0.130666E-02 0.3 % + phase factors : 0.999900E-05 0.166650E-05 0.0 % + masking and packing : 0.788319E-01 0.131387E-01 2.6 % + queue fft : 0.318700E+00 0.531167E-01 10.4 % + queue fft (serial) : 0.122544E+00 0.204240E-01 4.0 % + queue fft (message passing): 0.185678E+00 0.309463E-01 6.1 % + non-local psp FFM : 0.946301E-02 0.157717E-02 0.3 % + non-local psp FMF : 0.769200E-02 0.128200E-02 0.3 % + non-local psp FFM A : 0.282599E-02 0.470998E-03 0.1 % + non-local psp FFM B : 0.325400E-02 0.542333E-03 0.1 % + + >>> JOB COMPLETED AT Fri Jan 10 17:44:08 2020 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -17.18120678 -2.5D-07 0.00087 0.00042 0.00065 0.00106 141.5 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:44:08 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:44:09 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1718120680E+02 -0.11864E-07 0.16713E-05 + 20 -0.1718120681E+02 -0.74011E-08 0.99628E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:44:15 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1718120681E+02 ( -0.57271E+01/ion) + total orbital energy: -0.4047621880E+01 ( -0.10119E+01/electron) + hartree energy : 0.1691375639E+02 ( 0.42284E+01/electron) + exc-corr energy : -0.4260028188E+01 ( -0.10650E+01/electron) + ion-ion energy : 0.2537296488E+01 ( 0.84577E+00/ion) + + kinetic (planewave) : 0.1228953503E+02 ( 0.30724E+01/electron) + V_local (planewave) : -0.4347456739E+02 ( -0.10869E+02/electron) + V_nl (planewave) : -0.1187199135E+01 ( -0.29680E+00/electron) + V_Coul (planewave) : 0.3382751278E+02 ( 0.84569E+01/electron) + V_xc. (planewave) : -0.5502903163E+01 ( -0.13757E+01/electron) + Virial Coefficient : -0.1329355169E+01 + + orbital energies: + -0.2610073E+00 ( -7.102eV) + -0.3384379E+00 ( -9.209eV) + -0.4885395E+00 ( -13.294eV) + -0.9358263E+00 ( -25.465eV) + + Total PSPW energy : -0.1718120681E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, 0.0094, 0.0000 ) +spin down ( -0.0000, 0.0094, 0.0000 ) + total ( -0.0000, 0.0094, 0.0000 ) +ionic ( -0.0000, 0.0973, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7037, -0.0000 ) au +|mu| = 0.7037 au, 1.7884 Debye + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.154034E+01 + main loop : 0.554646E+01 + epilogue : 0.839100E-01 + total : 0.717071E+01 + cputime/step: 0.213325E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step percent + total time : 0.717239E+01 0.275861E+00 100.0 % + i/o time : 0.182980E+00 0.703769E-02 2.6 % + FFTs : 0.209439E+01 0.805536E-01 29.2 % + dot products : 0.491377E-01 0.188991E-02 0.7 % + geodesic : 0.104651E+00 0.402504E-02 1.5 % + ffm_dgemm : 0.942103E-02 0.362347E-03 0.1 % + fmf_dgemm : 0.855769E-01 0.329142E-02 1.2 % + mmm_dgemm : 0.198998E-03 0.765377E-05 0.0 % + m_diagonalize : 0.297990E-03 0.114612E-04 0.0 % + exchange correlation : 0.306137E+01 0.117745E+00 42.7 % + local pseudopotentials : 0.243200E-02 0.935385E-04 0.0 % + non-local pseudopotentials : 0.859110E-01 0.330427E-02 1.2 % + hartree potentials : 0.222340E-01 0.855154E-03 0.3 % + ion-ion interaction : 0.435000E-02 0.167308E-03 0.1 % + structure factors : 0.153069E-01 0.588727E-03 0.2 % + phase factors : 0.800000E-05 0.307692E-06 0.0 % + masking and packing : 0.262995E+00 0.101152E-01 3.7 % + queue fft : 0.136797E+01 0.526142E-01 19.1 % + queue fft (serial) : 0.530817E+00 0.204160E-01 7.4 % + queue fft (message passing): 0.793388E+00 0.305149E-01 11.1 % + non-local psp FFM : 0.397390E-01 0.152842E-02 0.6 % + non-local psp FMF : 0.325120E-01 0.125046E-02 0.5 % + non-local psp FFM A : 0.126599E-01 0.486921E-03 0.2 % + non-local psp FFM B : 0.144220E-01 0.554693E-03 0.2 % + + >>> JOB COMPLETED AT Fri Jan 10 17:44:15 2020 <<< + Line search: + step= 1.00 grad=-8.2D-07 hess= 7.9D-07 energy= -17.181207 mode=accept + new step= 1.00 predicted energy= -17.181207 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.00000000 -0.09290538 -0.00000000 + 2 H 1.0000 -0.74935153 0.48470269 0.00000000 + 3 H 1.0000 0.74935153 0.48470269 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.3020200346 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000097 0.4273849116 -0.0000000000 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/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 Fri Jan 10 17:44:15 2020 <<< + ================ input data ======================== + + input psi filename:./pspw_revpbe_H2O1.movecs + + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = revPBE (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 2: H valence 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: + O : 1 H : 2 + + number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space) + number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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=100.000 fft= 96x 96x 96( 191162 waves 47790 per task) + wavefnc cutoff= 50.000 fft= 96x 96x 96( 67522 waves 16880 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Fri Jan 10 17:44:16 2020 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1718120681E+02 -0.28606E-08 0.37142E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Fri Jan 10 17:44:17 2020 <<< + + +== Summary Of Results == + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + total energy : -0.1718120681E+02 ( -0.57271E+01/ion) + total orbital energy: -0.4047620021E+01 ( -0.10119E+01/electron) + hartree energy : 0.1691375842E+02 ( 0.42284E+01/electron) + exc-corr energy : -0.4260028678E+01 ( -0.10650E+01/electron) + ion-ion energy : 0.2537296488E+01 ( 0.84577E+00/ion) + + kinetic (planewave) : 0.1228953657E+02 ( 0.30724E+01/electron) + V_local (planewave) : -0.4347457118E+02 ( -0.10869E+02/electron) + V_nl (planewave) : -0.1187198424E+01 ( -0.29680E+00/electron) + V_Coul (planewave) : 0.3382751684E+02 ( 0.84569E+01/electron) + V_xc. (planewave) : -0.5502903821E+01 ( -0.13757E+01/electron) + Virial Coefficient : -0.1329354976E+01 + + orbital energies: + -0.2610070E+00 ( -7.102eV) + -0.3384376E+00 ( -9.209eV) + -0.4885393E+00 ( -13.294eV) + -0.9358261E+00 ( -25.465eV) + + Total PSPW energy : -0.1718120681E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, 0.0094, 0.0000 ) +spin down ( -0.0000, 0.0094, 0.0000 ) + total ( -0.0000, 0.0094, 0.0000 ) +ionic ( -0.0000, 0.0973, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.7037, -0.0000 ) au +|mu| = 0.7037 au, 1.7884 Debye + + +Translation force removed: ( 0.00000 -0.00003 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 O ( 0.000000 -0.000069 0.000000 ) + 2 H ( -0.000016 0.000278 -0.000000 ) + 3 H ( 0.000016 0.000278 -0.000000 ) + C.O.M. ( 0.000000 -0.000000 0.000000 ) + =============================================== + |F| = 0.399583E-03 + |F|/nion = 0.133194E-03 + max|Fatom|= 0.278245E-03 ( 0.014eV/Angstrom) + + + + output psi filename:./pspw_revpbe_H2O1.movecs + + Writing Crystallographic Information File:./H2O1.cif + - cell not shifted (nwpw:cif_shift_cell .false.) + + +== Timing == + +cputime in seconds + prologue : 0.157758E+01 + main loop : 0.118901E+01 + epilogue : 0.846980E-01 + total : 0.285129E+01 + cputime/step: 0.237801E+00 ( 5 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.285302E+01 0.570604E+00 100.0 % + i/o time : 0.204206E+00 0.408412E-01 7.2 % + FFTs : 0.450841E+00 0.901682E-01 15.8 % + dot products : 0.124539E-01 0.249078E-02 0.4 % + geodesic : 0.942400E-02 0.188480E-02 0.3 % + ffm_dgemm : 0.104800E-02 0.209601E-03 0.0 % + fmf_dgemm : 0.834199E-02 0.166840E-02 0.3 % + mmm_dgemm : 0.230000E-04 0.460000E-05 0.0 % + m_diagonalize : 0.529990E-04 0.105998E-04 0.0 % + exchange correlation : 0.641909E+00 0.128382E+00 22.5 % + local pseudopotentials : 0.548600E-02 0.109720E-02 0.2 % + non-local pseudopotentials : 0.222480E-01 0.444960E-02 0.8 % + hartree potentials : 0.533600E-02 0.106720E-02 0.2 % + ion-ion interaction : 0.641500E-02 0.128300E-02 0.2 % + structure factors : 0.723298E-02 0.144660E-02 0.3 % + phase factors : 0.250000E-04 0.500000E-05 0.0 % + masking and packing : 0.748029E-01 0.149606E-01 2.6 % + queue fft : 0.284831E+00 0.569662E-01 10.0 % + queue fft (serial) : 0.108958E+00 0.217916E-01 3.8 % + queue fft (message passing): 0.166241E+00 0.332482E-01 5.8 % + non-local psp FFM : 0.816900E-02 0.163380E-02 0.3 % + non-local psp FMF : 0.662000E-02 0.132400E-02 0.2 % + non-local psp FFM A : 0.246199E-02 0.492397E-03 0.1 % + non-local psp FFM B : 0.269100E-02 0.538200E-03 0.1 % + + >>> JOB COMPLETED AT Fri Jan 10 17:44:18 2020 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -17.18120681 -3.2D-08 0.00028 0.00013 0.00039 0.00073 151.5 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -17.18120681 -3.2D-08 0.00028 0.00013 0.00039 0.00073 151.5 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.00000000 -0.09290538 -0.00000000 + 2 H 1.0000 -0.74935153 0.48470269 0.00000000 + 3 H 1.0000 0.74935153 0.48470269 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.3020200346 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000097 0.4273849116 -0.0000000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.78792 | 0.94613 + 3 H | 1 O | 1.78792 | 0.94613 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.75 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 96.5s wall: 96.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 0 0 0 0 0 0 0 0 +number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 0 bytes + +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 279 21 + current total bytes 0 0 + maximum total bytes 158033864 44064168 + maximum total K-bytes 158034 44065 + maximum total M-bytes 159 45 + + + 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 + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 151.5s wall: 151.5s