From 5c92e5aa01933164d7787a4cfd208de8ffafe5f5 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 3 Oct 2019 17:02:04 -0600 Subject: [PATCH] added W minimization example --- .../lammps_nwchem/planewave/in.client.W.min | 38 + .../planewave/log.lammps.W.3Oct19 | 78 ++ .../planewave/log.lammps.W.min.3Oct19 | 92 ++ .../planewave/nwchem_lammps.out.W.3Oct19 | 817 ++++++++++++++++++ .../planewave/nwchem_lammps.out.W.min.3Oct19 | 816 +++++++++++++++++ 5 files changed, 1841 insertions(+) create mode 100644 examples/COUPLE/lammps_nwchem/planewave/in.client.W.min create mode 100644 examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.3Oct19 create mode 100644 examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.min.3Oct19 create mode 100644 examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.3Oct19 create mode 100644 examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.min.3Oct19 diff --git a/examples/COUPLE/lammps_nwchem/planewave/in.client.W.min b/examples/COUPLE/lammps_nwchem/planewave/in.client.W.min new file mode 100644 index 0000000000..2cdca6b006 --- /dev/null +++ b/examples/COUPLE/lammps_nwchem/planewave/in.client.W.min @@ -0,0 +1,38 @@ +# small W unit cell for use with NWChem + +variable mode index file + +if "${mode} == file" then & + "message client md file tmp.couple" & +elif "${mode} == zmq" & + "message client md zmq localhost:5555" & + +variable x index 1 +variable y index 1 +variable z index 1 + +units metal +atom_style atomic +atom_modify sort 0 0.0 map yes + +read_data data.W +mass 1 183.85 + +group one id 2 +displace_atoms one move 0.1 0.2 0.3 + +replicate $x $y $z + +velocity all create 300.0 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 10 check no + +fix 1 all nve +fix 2 all client/md +fix_modify 2 energy yes + +dump 1 all custom 1 dump.W.min id type x y z + +thermo 1 +minimize 1.0e-6 1.0e-6 10 50 diff --git a/examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.3Oct19 b/examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.3Oct19 new file mode 100644 index 0000000000..6087cd22bb --- /dev/null +++ b/examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.3Oct19 @@ -0,0 +1,78 @@ +LAMMPS (19 Sep 2019) +# small W unit cell for use with NWChem + +variable mode index file + +if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" +message client md file tmp.couple +variable x index 1 +variable y index 1 +variable z index 1 + +units metal +atom_style atomic +atom_modify sort 0 0.0 map yes + +read_data data.W + orthogonal box = (0 0 0) to (3.16 3.16 3.16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.0014801 secs +mass 1 183.85 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 + orthogonal box = (0 0 0) to (3.16 3.16 3.16) + 1 by 1 by 1 MPI processor grid + 2 atoms + replicate CPU = 0.000123978 secs + +velocity all create 300.0 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 10 check no + +fix 1 all nve +fix 2 all client/md +fix_modify 2 energy yes + +thermo 1 +run 3 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:166) +Per MPI rank memory allocation (min/avg/max) = 1.801 | 1.801 | 1.801 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 0 0 -549.75686 36815830 + 1 298.93216 0 0 -549.75686 36815825 + 2 295.76254 0 0 -549.75687 36814830 + 3 290.55935 0 0 -549.75687 36811865 +Loop time of 2.60414 on 1 procs for 3 steps with 2 atoms + +Performance: 0.100 ns/day, 241.124 hours/ns, 1.152 timesteps/s +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.00 +Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 +Modify | 2.604 | 2.604 | 2.604 | 0.0 | 99.99 +Other | | 9.06e-06 | | | 0.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7 ave 7 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds not checked + +Total wall time: 0:00:05 diff --git a/examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.min.3Oct19 b/examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.min.3Oct19 new file mode 100644 index 0000000000..e54cc3c433 --- /dev/null +++ b/examples/COUPLE/lammps_nwchem/planewave/log.lammps.W.min.3Oct19 @@ -0,0 +1,92 @@ +LAMMPS (19 Sep 2019) +# small W unit cell for use with NWChem + +variable mode index file + +if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" +message client md file tmp.couple +variable x index 1 +variable y index 1 +variable z index 1 + +units metal +atom_style atomic +atom_modify sort 0 0.0 map yes + +read_data data.W + orthogonal box = (0 0 0) to (3.16 3.16 3.16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.00183487 secs +mass 1 183.85 + +group one id 2 +1 atoms in group one +displace_atoms one move 0.1 0.2 0.3 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 + orthogonal box = (0 0 0) to (3.16 3.16 3.16) + 1 by 1 by 1 MPI processor grid + 2 atoms + replicate CPU = 0.000159979 secs + +velocity all create 300.0 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 10 check no + +fix 1 all nve +fix 2 all client/md +fix_modify 2 energy yes + +dump 1 all custom 1 tmp.dump id type x y z + +thermo 1 +minimize 1.0e-6 1.0e-6 10 50 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:174) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:166) +Per MPI rank memory allocation (min/avg/max) = 4.676 | 4.676 | 4.676 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 0 0 -547.52142 28510277 + 1 300 0 0 -549.43104 35614471 + 2 300 0 0 -549.75661 36815830 + 3 300 0 0 -549.75662 36815830 +Loop time of 7.71121 on 1 procs for 3 steps with 2 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -547.560202518 -549.795386038 -549.795398827 + Force two-norm initial, final = 16.0041 0.00108353 + Force max component initial, final = 9.57978 0.000719909 + Final line search alpha, max atom move = 1 0.000719909 + Iterations, force evaluations = 3 5 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00 +Comm | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 +Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 +Modify | 7.7109 | 7.7109 | 7.7109 | 0.0 |100.00 +Other | | 0.0001729 | | | 0.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds not checked +Total wall time: 0:00:19 diff --git a/examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.3Oct19 b/examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.3Oct19 new file mode 100644 index 0000000000..36b6cfa4c4 --- /dev/null +++ b/examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.3Oct19 @@ -0,0 +1,817 @@ + argument 1 = nwchem_lammps.nw + + + +============================== echo of input deck ============================== +echo + +#**** Enter the geometry using fractional coordinates **** +geometry units angstrom noautosym + system crystal + lat_a 3.16d0 + lat_b 3.16d0 + lat_c 3.16d0 + end +W 0.999335 0.99967 0.998875 +W 0.500665 0.50033 0.501125 +end + +nwpw + vectors input nwchem_lammps.movecs +end + +#***** setup the nwpw gamma point code **** +nwpw + simulation_cell + ngrid 16 16 16 + end + ewald_ncut 8 + mulliken + lcao #old default +end + +nwpw + tolerances 1.0d-9 1.0d-9 +end + +task pspw stress +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2018 + 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 = singsing + program = /home/sjplimp/tools/nwchem-6.8.1-release/bin/LINUX64/nwchem + date = Thu Oct 3 16:57:17 2019 + + compiled = Wed_Oct_02_09:25:27_2019 + source = /home/sjplimp/tools/nwchem-6.8.1-release + nwchem branch = Development + nwchem revision = N/A + ga revision = 5.6.5 + use scalapack = F + input = nwchem_lammps.nw + prefix = nwchem_lammps. + data base = ./nwchem_lammps.db + status = restart + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + Previous task information + ------------------------- + + Theory = pspw + Operation = stress + Status = unknown + Qmmm = F + Ignore = F + + + Geometries in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 geometry 2 Thu Oct 3 16:57:16 2019 + + The geometry named "geometry" is the default for restart + + + + Basis sets in the database + -------------------------- + + There are no basis sets in the database + + + + NWChem Input Module + ------------------- + + + + !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 W 74.0000 3.15789860 3.15895720 3.15644500 + 2 W 74.0000 1.58210140 1.58104280 1.58355500 + + Lattice Parameters + ------------------ + + lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) + + a1=< 3.160 0.000 0.000 > + a2=< 0.000 3.160 0.000 > + a3=< 0.000 0.000 3.160 > + a= 3.160 b= 3.160 c= 3.160 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 31.6 + + reciprocal lattice vectors in a.u. + + b1=< 1.052 0.000 -0.000 > + b2=< -0.000 1.052 -0.000 > + b3=< 0.000 0.000 1.052 > + + Atomic Mass + ----------- + + W 183.951000 + + + + XYZ format geometry + ------------------- + 2 + geometry + W 3.15789860 3.15895720 3.15644500 + W 1.58210140 1.58104280 1.58355500 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 W | 1 W | 5.15689 | 2.72891 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + >>>> PSPW Parallel Module - stress <<<< + **************************************************** + * * + * 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 Thu Oct 3 16:57:17 2019 <<< + ================ input data ======================== + + input psi filename:./nwchem_lammps.movecs + + initializing pspw_APC data structure + ------------------------------------ + nga, ngs: 3 6 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: W valence charge: 6.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + semicore corrections included : 1.800 (radius) 4.538 (charge) + cutoff = 2.389 3.185 2.244 + + + total charge: 0.000 + + atomic composition: + W : 2 + + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.972 0.000 0.000 > + a2=< 0.000 5.972 0.000 > + a3=< 0.000 0.000 5.972 > + reciprocal: b1=< 1.052 0.000 -0.000 > + b2=< -0.000 1.052 -0.000 > + b3=< 0.000 0.000 1.052 > + lattice: a= 5.972 b= 5.972 c= 5.972 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 212.9 + + density cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task) + wavefnc cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task) + Ewald summation: cut radius= 1.90 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ====== Grassmann conjugate gradient iteration ====== + >>> ITERATION STARTED AT Thu Oct 3 16:57:17 2019 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2020457267E+02 -0.12753E-06 0.54770E-09 + 20 -0.2020457281E+02 -0.96520E-09 0.65680E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Oct 3 16:57:18 2019 <<< + + +== Summary Of Results == + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.2020457281E+02 ( -0.10102E+02/ion) + total orbital energy: 0.5093546150E+01 ( 0.84892E+00/electron) + hartree energy : 0.2903382088E+00 ( 0.48390E-01/electron) + exc-corr energy : -0.9445078100E+01 ( -0.15742E+01/electron) + ion-ion energy : -0.2193939674E+02 ( -0.10970E+02/ion) + + kinetic (planewave) : 0.1441586264E+02 ( 0.24026E+01/electron) + V_local (planewave) : 0.1156111351E+02 ( 0.19269E+01/electron) + V_nl (planewave) : -0.1508741234E+02 ( -0.25146E+01/electron) + V_Coul (planewave) : 0.5806764176E+00 ( 0.96779E-01/electron) + V_xc. (planewave) : -0.6376694082E+01 ( -0.10628E+01/electron) + Virial Coefficient : -0.6466707350E+00 + + orbital energies: + 0.5414291E+00 ( 14.733eV) + 0.5414285E+00 ( 14.733eV) + 0.5414070E+00 ( 14.733eV) + 0.3596871E+00 ( 9.788eV) + 0.3596781E+00 ( 9.787eV) + 0.2031433E+00 ( 5.528eV) + + Total PSPW energy : -0.2020457281E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0030, -0.0015, -0.0050 ) +spin down ( -0.0030, -0.0015, -0.0050 ) + total ( -0.0030, -0.0015, -0.0050 ) +ionic ( -1.4929, -1.4929, -1.4929 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -17.8792, -17.8970, -17.8547 ) au +|mu| = 30.9638 au, 78.6976 Debye + + +Translation force removed: ( -0.00000 -0.00000 -0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 W ( 0.002737 0.001358 0.004631 ) + 2 W ( -0.002737 -0.001358 -0.004631 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) + =============================================== + |F| = 0.784689E-02 + |F|/nion = 0.392344E-02 + max|Fatom|= 0.554859E-02 ( 0.285eV/Angstrom) + + + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.12512 0.00000 0.00000 ) + ( 0.00000 0.12512 0.00001 ) + ( 0.00000 0.00001 0.12511 ) + =================================================== + |S| = 0.21671E+00 + pressure = 0.125E+00 au + = 0.368E+02 Mbar + = 0.368E+04 GPa + = 0.363E+08 atm + + + dE/da = 0.12512 + dE/db = 0.12512 + dE/dc = 0.12511 + dE/dalpha = -0.00003 + dE/dbeta = -0.00002 + dE/dgamma = -0.00001 + + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Thu Oct 3 16:57 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 2 + +W -0.002101 -0.001043 -0.003555 +W -1.577898 -1.578956 -1.576444 + + +== Atomic Orbital Expansion == + + W nodamping + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54143E+00 ( 14.733eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 0.00000 + px pz py + 1 W 1 0.00000 -0.00018 -0.00011 0.00005 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.49999 0.00003 -0.68532 0.00001 0.10591 0.13824 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00001 -0.00003 -0.00187 -0.00238 -0.00028 0.00001 0.00000 -0.00017 + s + 2 W 0 0.00000 0.00000 + px pz py + 2 W 1 0.00000 0.00018 0.00011 -0.00005 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.49999 0.00003 -0.68532 0.00001 0.10591 0.13824 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00001 -0.00003 0.00187 0.00238 0.00028 -0.00001 -0.00000 0.00017 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 1.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.12472E+01 E= 0.54143E+00 ( 14.733eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 0.00000 + px pz py + 1 W 1 0.00000 0.00002 -0.00005 -0.00011 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.49998 -0.00001 -0.02322 0.00001 -0.61187 0.35363 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00002 -0.00001 0.00071 -0.00049 -0.00015 -0.00283 0.00006 0.00266 + s + 2 W 0 0.00000 0.00000 + px pz py + 2 W 1 0.00000 -0.00002 0.00005 0.00011 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.49998 -0.00001 -0.02322 0.00001 -0.61187 0.35363 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00002 -0.00001 -0.00071 0.00049 0.00015 0.00283 -0.00006 -0.00266 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 1.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.12472E+01 E= 0.54141E+00 ( 14.733eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 -0.00000 + px pz py + 1 W 1 0.00000 0.00010 0.00006 0.00020 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.49999 0.00000 0.17259 0.00000 0.33820 0.59651 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00001 0.00000 0.00001 -0.00015 0.00015 -0.00033 -0.00325 -0.00033 + s + 2 W 0 0.00000 -0.00000 + px pz py + 2 W 1 0.00000 -0.00010 -0.00006 -0.00020 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.49999 0.00000 0.17259 0.00000 0.33820 0.59651 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00001 0.00000 -0.00001 0.00015 -0.00015 0.00033 0.00325 0.00033 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 1.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14577E+01 E= 0.35969E+00 ( 9.788eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 -0.00000 + px pz py + 1 W 1 0.00002 0.00162 -0.00440 0.00049 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.48998 -0.09896 0.00001 0.69296 0.00001 -0.00001 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00999 -0.09993 0.00031 -0.00131 -0.00234 -0.00064 0.00000 0.00022 + s + 2 W 0 0.00000 0.00000 + px pz py + 2 W 1 0.00002 0.00162 -0.00440 0.00049 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.48998 0.09896 -0.00001 -0.69296 -0.00001 0.00001 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00999 0.09993 0.00031 -0.00131 -0.00234 -0.00064 0.00000 0.00022 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 0.9800 0.0200 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14616E+01 E= 0.35968E+00 ( 9.787eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 0.00000 + px pz py + 1 W 1 0.00001 0.00206 0.00063 -0.00121 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.48871 -0.69206 -0.00002 -0.09883 0.00001 0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.01129 -0.10621 0.00214 0.00009 0.00033 0.00014 0.00000 0.00063 + s + 2 W 0 0.00000 -0.00000 + px pz py + 2 W 1 0.00001 0.00206 0.00063 -0.00121 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.48871 0.69206 0.00002 0.09883 -0.00001 -0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.01129 0.10621 0.00214 0.00009 0.00033 0.00014 0.00000 0.00063 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 0.9774 0.0226 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.19540E+01 E= 0.20314E+00 ( 5.528eV) + +NO ATOM L POPULATION + s + 1 W 0 0.49974 -0.70692 + px pz py + 1 W 1 0.00000 0.00028 0.00047 0.00014 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00026 0.01609 -0.00000 -0.00007 0.00021 -0.00003 0.00000 -0.00004 + s + 2 W 0 0.49974 -0.70692 + px pz py + 2 W 1 0.00000 -0.00028 -0.00047 -0.00014 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00026 0.01609 0.00000 0.00007 -0.00021 0.00003 -0.00000 0.00004 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.9995 0.0000 0.0000 0.0005 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 W UP 3.00000 0.49974 0.00003 2.47866 0.02157 + 1 W DOWN 3.00000 0.49974 0.00003 2.47866 0.02157 + 2 W UP 3.00000 0.49974 0.00003 2.47866 0.02157 + 2 W DOWN 3.00000 0.49974 0.00003 2.47866 0.02157 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 16.66% 0.00% 82.62% 0.72% + UP 16.66% 0.00% 82.62% 0.72% + TOTAL 16.66% 0.00% 82.62% 0.72% + + ************************************************************* + ** ** + ** PSPW Atomic Point Charge (APC) Analysis ** + ** ** + ** Point charge analysis based on paper by P.E. Blochl ** + ** (J. Chem. Phys. vol 103, page 7422, 1995) ** + ** ** + ************************************************************* + + pspw_APC data structure + ----------------------- + nga, ngs: 3 6 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + -- ---- ------- ------- ------- + 1 W -6.000 6.000 -0.000 + 2 W -6.000 6.000 -0.000 + Total Q -12.000 12.000 -0.000 + + + gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + -- ---- ------- ------- ------- ------- + 1 W 6.000 -7.235 17.653 -16.419 + 2 W 6.000 -7.235 17.653 -16.419 + + +=== Electric Field at Atoms === + + 1 W Atomic Electric Field =( -0.00022 -0.00011 -0.00038 ) + (ion) =( 0.00094 0.00047 0.00159 ) + (electronic) =( -0.00116 -0.00058 -0.00197 ) + 2 W Atomic Electric Field =( 0.00022 0.00011 0.00038 ) + (ion) =( -0.00094 -0.00047 -0.00159 ) + (electronic) =( 0.00116 0.00058 0.00197 ) + + output psi filename:./nwchem_lammps.movecs + + +== Timing == + +cputime in seconds + prologue : 0.114428E+00 + main loop : 0.475396E+00 + epilogue : 0.316691E-01 + total : 0.621493E+00 + cputime/step: 0.559289E-02 ( 85 evalulations, 20 linesearches) + + +Time spent doing total step percent + total time : 0.623259E+00 0.733246E-02 100.0 % + i/o time : 0.103071E-01 0.121260E-03 1.7 % + FFTs : 0.348712E-01 0.410250E-03 5.6 % + dot products : 0.981057E-02 0.115418E-03 1.6 % + geodesic : 0.696999E-01 0.819999E-03 11.2 % + ffm_dgemm : 0.104145E-02 0.122523E-04 0.2 % + fmf_dgemm : 0.565297E-01 0.665055E-03 9.1 % + mmm_dgemm : 0.129490E-03 0.152342E-05 0.0 % + m_diagonalize : 0.701885E-03 0.825747E-05 0.1 % + exchange correlation : 0.764353E-01 0.899239E-03 12.3 % + local pseudopotentials : 0.439882E-03 0.517509E-05 0.1 % + non-local pseudopotentials : 0.271890E-01 0.319871E-03 4.4 % + hartree potentials : 0.202482E-02 0.238214E-04 0.3 % + ion-ion interaction : 0.104062E+00 0.122426E-02 16.7 % + structure factors : 0.152984E-01 0.179981E-03 2.5 % + phase factors : 0.107278E-04 0.126210E-06 0.0 % + masking and packing : 0.304392E-01 0.358108E-03 4.9 % + queue fft : 0.111536E+00 0.131219E-02 17.9 % + queue fft (serial) : 0.708244E-01 0.833228E-03 11.4 % + queue fft (message passing): 0.360800E-01 0.424470E-03 5.8 % + non-local psp FFM : 0.860008E-02 0.101177E-03 1.4 % + non-local psp FMF : 0.111482E-01 0.131155E-03 1.8 % + non-local psp FFM A : 0.214632E-02 0.252509E-04 0.3 % + non-local psp FFM B : 0.560879E-02 0.659858E-04 0.9 % + + >>> JOB COMPLETED AT Thu Oct 3 16:57:18 2019 <<< + + Task times cpu: 0.6s wall: 0.6s + 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 294 17 + current total bytes 0 0 + maximum total bytes 4879496 351944 + maximum total K-bytes 4880 352 + maximum total M-bytes 5 1 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. 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: 0.6s wall: 0.7s diff --git a/examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.min.3Oct19 b/examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.min.3Oct19 new file mode 100644 index 0000000000..519df5d8ba --- /dev/null +++ b/examples/COUPLE/lammps_nwchem/planewave/nwchem_lammps.out.W.min.3Oct19 @@ -0,0 +1,816 @@ + argument 1 = nwchem_lammps.nw + + + +============================== echo of input deck ============================== +echo + +#**** Enter the geometry using fractional coordinates **** +geometry units angstrom noautosym + system crystal + lat_a 3.16d0 + lat_b 3.16d0 + lat_c 3.16d0 + end +W 0.0158218 0.0316436 0.0474661 +W 0.515824 0.531647 0.547471 +end + +nwpw + vectors input nwchem_lammps.movecs +end + +#***** setup the nwpw gamma point code **** +nwpw + simulation_cell + ngrid 16 16 16 + end + ewald_ncut 8 + mulliken + lcao #old default +end + +nwpw + tolerances 1.0d-9 1.0d-9 +end + +task pspw stress +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2018 + 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 = singsing + program = /home/sjplimp/tools/nwchem-6.8.1-release/bin/LINUX64/nwchem + date = Thu Oct 3 16:58:54 2019 + + compiled = Wed_Oct_02_09:25:27_2019 + source = /home/sjplimp/tools/nwchem-6.8.1-release + nwchem branch = Development + nwchem revision = N/A + ga revision = 5.6.5 + use scalapack = F + input = nwchem_lammps.nw + prefix = nwchem_lammps. + data base = ./nwchem_lammps.db + status = restart + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + Previous task information + ------------------------- + + Theory = pspw + Operation = stress + Status = unknown + Qmmm = F + Ignore = F + + + Geometries in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 geometry 2 Thu Oct 3 16:58:53 2019 + + The geometry named "geometry" is the default for restart + + + + Basis sets in the database + -------------------------- + + There are no basis sets in the database + + + + NWChem Input Module + ------------------- + + + + !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 W 74.0000 0.04999689 0.09999378 0.14999288 + 2 W 74.0000 1.63000384 1.68000452 1.73000836 + + Lattice Parameters + ------------------ + + lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) + + a1=< 3.160 0.000 0.000 > + a2=< 0.000 3.160 0.000 > + a3=< 0.000 0.000 3.160 > + a= 3.160 b= 3.160 c= 3.160 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 31.6 + + reciprocal lattice vectors in a.u. + + b1=< 1.052 0.000 -0.000 > + b2=< -0.000 1.052 -0.000 > + b3=< 0.000 0.000 1.052 > + + Atomic Mass + ----------- + + W 183.951000 + + + + XYZ format geometry + ------------------- + 2 + geometry + W 0.04999689 0.09999378 0.14999288 + W 1.63000384 1.68000452 1.73000836 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 W | 1 W | 5.17154 | 2.73666 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + >>>> PSPW Parallel Module - stress <<<< + **************************************************** + * * + * 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 Thu Oct 3 16:58:54 2019 <<< + ================ input data ======================== + + input psi filename:./nwchem_lammps.movecs + + initializing pspw_APC data structure + ------------------------------------ + nga, ngs: 3 6 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: W valence charge: 6.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + semicore corrections included : 1.800 (radius) 4.538 (charge) + cutoff = 2.389 3.185 2.244 + + + total charge: 0.000 + + atomic composition: + W : 2 + + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.972 0.000 0.000 > + a2=< 0.000 5.972 0.000 > + a3=< 0.000 0.000 5.972 > + reciprocal: b1=< 1.052 0.000 -0.000 > + b2=< -0.000 1.052 -0.000 > + b3=< 0.000 0.000 1.052 > + lattice: a= 5.972 b= 5.972 c= 5.972 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 212.9 + + density cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task) + wavefnc cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task) + Ewald summation: cut radius= 1.90 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413) + + technical parameters: + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ====== Grassmann conjugate gradient iteration ====== + >>> ITERATION STARTED AT Thu Oct 3 16:58:54 2019 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2020460841E+02 -0.37164E-09 0.13892E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Oct 3 16:58:54 2019 <<< + + +== Summary Of Results == + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.2020460841E+02 ( -0.10102E+02/ion) + total orbital energy: 0.5093526999E+01 ( 0.84892E+00/electron) + hartree energy : 0.2902689593E+00 ( 0.48378E-01/electron) + exc-corr energy : -0.9445045626E+01 ( -0.15742E+01/electron) + ion-ion energy : -0.2193948849E+02 ( -0.10970E+02/ion) + + kinetic (planewave) : 0.1441573280E+02 ( 0.24026E+01/electron) + V_local (planewave) : 0.1156119613E+02 ( 0.19269E+01/electron) + V_nl (planewave) : -0.1508727219E+02 ( -0.25145E+01/electron) + V_Coul (planewave) : 0.5805379185E+00 ( 0.96756E-01/electron) + V_xc. (planewave) : -0.6376667662E+01 ( -0.10628E+01/electron) + Virial Coefficient : -0.6466688811E+00 + + orbital energies: + 0.5414223E+00 ( 14.733eV) + 0.5414201E+00 ( 14.733eV) + 0.5414174E+00 ( 14.733eV) + 0.3596809E+00 ( 9.787eV) + 0.3596804E+00 ( 9.787eV) + 0.2031424E+00 ( 5.528eV) + + Total PSPW energy : -0.2020460841E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( 0.0106, 0.0203, 0.0283 ) +spin down ( 0.0106, 0.0203, 0.0283 ) + total ( 0.0106, 0.0203, 0.0283 ) +ionic ( -1.3984, -1.3039, -1.2094 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -16.9083, -15.8910, -14.8528 ) au +|mu| = 27.5503 au, 70.0218 Debye + + +Translation force removed: ( -0.00002 0.00000 0.00002) + + + ============= Ion Gradients ================= + Ion Forces: + 1 W ( -0.000001 0.000005 0.000014 ) + 2 W ( 0.000001 -0.000005 -0.000014 ) + C.O.M. ( -0.000000 0.000000 0.000000 ) + =============================================== + |F| = 0.216488E-04 + |F|/nion = 0.108244E-04 + max|Fatom|= 0.153080E-04 ( 0.001eV/Angstrom) + + + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.12513 0.00001 -0.00003 ) + ( 0.00001 0.12513 -0.00001 ) + ( -0.00003 -0.00001 0.12513 ) + =================================================== + |S| = 0.21673E+00 + pressure = 0.125E+00 au + = 0.368E+02 Mbar + = 0.368E+04 GPa + = 0.363E+08 atm + + + dE/da = 0.12513 + dE/db = 0.12513 + dE/dc = 0.12513 + dE/dalpha = 0.00006 + dE/dbeta = 0.00020 + dE/dgamma = -0.00008 + + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Thu Oct 3 16:58 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 2 + +W 0.049997 0.099994 0.149993 +W -1.529995 -1.479995 -1.429991 + + +== Atomic Orbital Expansion == + + W nodamping + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 0.00000 + px pz py + 1 W 1 0.00000 0.00000 0.00000 0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.50000 -0.00001 -0.03953 0.00002 0.50309 0.49532 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 + s + 2 W 0 0.00000 0.00000 + px pz py + 2 W 1 0.00000 -0.00000 -0.00000 -0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.50000 -0.00001 -0.03953 0.00002 0.50309 0.49532 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 1.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 -0.00000 + px pz py + 1 W 1 0.00000 0.00000 0.00000 0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.50000 0.00004 0.62658 0.00003 -0.20360 0.25680 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 + s + 2 W 0 0.00000 -0.00000 + px pz py + 2 W 1 0.00000 -0.00000 -0.00000 -0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.50000 0.00004 0.62658 0.00003 -0.20360 0.25680 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 1.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 0.00001 + px pz py + 1 W 1 0.00000 0.00000 -0.00000 -0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.50000 -0.00001 -0.32532 -0.00000 -0.45327 0.43441 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + s + 2 W 0 0.00000 0.00001 + px pz py + 2 W 1 0.00000 -0.00000 0.00000 0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.50000 -0.00001 -0.32532 -0.00000 -0.45327 0.43441 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 1.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14785E+01 E= 0.35968E+00 ( 9.787eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 -0.00000 + px pz py + 1 W 1 0.00000 -0.00000 0.00001 -0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.48310 0.33381 0.00000 -0.60965 0.00000 0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.01690 0.13001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + s + 2 W 0 0.00000 0.00000 + px pz py + 2 W 1 0.00000 -0.00000 0.00001 -0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.48310 -0.33381 -0.00000 0.60965 -0.00000 -0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.01690 -0.13001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 0.9662 0.0338 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14407E+01 E= 0.35968E+00 ( 9.787eV) + +NO ATOM L POPULATION + s + 1 W 0 0.00000 -0.00000 + px pz py + 1 W 1 0.00000 -0.00000 -0.00000 0.00001 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.49580 0.61761 -0.00000 0.33817 0.00000 -0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00420 0.06484 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + s + 2 W 0 0.00000 0.00000 + px pz py + 2 W 1 0.00000 -0.00000 -0.00000 0.00001 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.49580 -0.61761 0.00000 -0.33817 -0.00000 0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00420 -0.06484 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 0.0000 0.9916 0.0084 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.19540E+01 E= 0.20314E+00 ( 5.528eV) + +NO ATOM L POPULATION + s + 1 W 0 0.49974 -0.70692 + px pz py + 1 W 1 0.00000 0.00000 -0.00000 0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 1 W 2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 1 W 3 0.00026 0.01609 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + s + 2 W 0 0.49974 -0.70692 + px pz py + 2 W 1 0.00000 -0.00000 0.00000 -0.00000 + dx2-y2 dzx d3z2-1 dyz dxy + 2 W 2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 + fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) + 2 W 3 0.00026 0.01609 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(W ) 0.5000 2(W ) 0.5000 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.9995 0.0000 0.0000 0.0005 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 W UP 3.00000 0.49974 0.00000 2.47889 0.02137 + 1 W DOWN 3.00000 0.49974 0.00000 2.47889 0.02137 + 2 W UP 3.00000 0.49974 0.00000 2.47889 0.02137 + 2 W DOWN 3.00000 0.49974 0.00000 2.47889 0.02137 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 16.66% 0.00% 82.63% 0.71% + UP 16.66% 0.00% 82.63% 0.71% + TOTAL 16.66% 0.00% 82.63% 0.71% + + ************************************************************* + ** ** + ** PSPW Atomic Point Charge (APC) Analysis ** + ** ** + ** Point charge analysis based on paper by P.E. Blochl ** + ** (J. Chem. Phys. vol 103, page 7422, 1995) ** + ** ** + ************************************************************* + + pspw_APC data structure + ----------------------- + nga, ngs: 3 6 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + -- ---- ------- ------- ------- + 1 W -6.000 6.000 -0.000 + 2 W -6.000 6.000 0.000 + Total Q -12.000 12.000 -0.000 + + + gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + -- ---- ------- ------- ------- ------- + 1 W 6.000 -7.235 17.654 -16.419 + 2 W 6.000 -7.234 17.651 -16.418 + + +=== Electric Field at Atoms === + + 1 W Atomic Electric Field =( -0.00002 0.00000 0.00001 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00002 -0.00000 0.00001 ) + 2 W Atomic Electric Field =( -0.00002 0.00000 0.00002 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00002 0.00000 0.00002 ) + + output psi filename:./nwchem_lammps.movecs + + +== Timing == + +cputime in seconds + prologue : 0.991130E-01 + main loop : 0.101190E+00 + epilogue : 0.203540E-01 + total : 0.220657E+00 + cputime/step: 0.252975E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.222262E+00 0.555655E-01 100.0 % + i/o time : 0.847340E-02 0.211835E-02 3.8 % + FFTs : 0.576015E-02 0.144004E-02 2.6 % + dot products : 0.157053E-02 0.392634E-03 0.7 % + geodesic : 0.203228E-02 0.508070E-03 0.9 % + ffm_dgemm : 0.641376E-04 0.160344E-04 0.0 % + fmf_dgemm : 0.202988E-02 0.507471E-03 0.9 % + mmm_dgemm : 0.286302E-05 0.715756E-06 0.0 % + m_diagonalize : 0.101088E-03 0.252721E-04 0.0 % + exchange correlation : 0.287819E-02 0.719547E-03 1.3 % + local pseudopotentials : 0.346661E-03 0.866652E-04 0.2 % + non-local pseudopotentials : 0.268912E-02 0.672280E-03 1.2 % + hartree potentials : 0.163791E-03 0.409476E-04 0.1 % + ion-ion interaction : 0.699389E-01 0.174847E-01 31.5 % + structure factors : 0.889608E-02 0.222402E-02 4.0 % + phase factors : 0.102510E-04 0.256275E-05 0.0 % + masking and packing : 0.839656E-02 0.209914E-02 3.8 % + queue fft : 0.418949E-02 0.104737E-02 1.9 % + queue fft (serial) : 0.264608E-02 0.661519E-03 1.2 % + queue fft (message passing): 0.136477E-02 0.341193E-03 0.6 % + non-local psp FFM : 0.391964E-03 0.979910E-04 0.2 % + non-local psp FMF : 0.407219E-03 0.101805E-03 0.2 % + non-local psp FFM A : 0.144235E-03 0.360588E-04 0.1 % + non-local psp FFM B : 0.216961E-03 0.542402E-04 0.1 % + + >>> JOB COMPLETED AT Thu Oct 3 16:58:54 2019 <<< + + Task times cpu: 0.2s wall: 0.2s + 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 294 17 + current total bytes 0 0 + maximum total bytes 4879496 351944 + maximum total K-bytes 4880 352 + maximum total M-bytes 5 1 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. 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: 0.2s wall: 0.3s