forked from lijiext/lammps
added W minimization example
This commit is contained in:
parent
319df973d9
commit
5c92e5aa01
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# small W unit cell for use with NWChem
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variable mode index file
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if "${mode} == file" then &
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"message client md file tmp.couple" &
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elif "${mode} == zmq" &
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"message client md zmq localhost:5555" &
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variable x index 1
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variable y index 1
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variable z index 1
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units metal
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atom_style atomic
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atom_modify sort 0 0.0 map yes
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read_data data.W
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mass 1 183.85
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group one id 2
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displace_atoms one move 0.1 0.2 0.3
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replicate $x $y $z
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velocity all create 300.0 87287 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 10 check no
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fix 1 all nve
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fix 2 all client/md
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fix_modify 2 energy yes
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dump 1 all custom 1 dump.W.min id type x y z
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thermo 1
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minimize 1.0e-6 1.0e-6 10 50
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LAMMPS (19 Sep 2019)
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# small W unit cell for use with NWChem
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variable mode index file
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if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555"
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message client md file tmp.couple
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variable x index 1
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variable y index 1
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variable z index 1
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units metal
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atom_style atomic
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atom_modify sort 0 0.0 map yes
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read_data data.W
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orthogonal box = (0 0 0) to (3.16 3.16 3.16)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2 atoms
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read_data CPU = 0.0014801 secs
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mass 1 183.85
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replicate $x $y $z
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replicate 1 $y $z
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replicate 1 1 $z
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replicate 1 1 1
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orthogonal box = (0 0 0) to (3.16 3.16 3.16)
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1 by 1 by 1 MPI processor grid
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2 atoms
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replicate CPU = 0.000123978 secs
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velocity all create 300.0 87287 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 10 check no
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fix 1 all nve
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fix 2 all client/md
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fix_modify 2 energy yes
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thermo 1
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run 3
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:166)
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Per MPI rank memory allocation (min/avg/max) = 1.801 | 1.801 | 1.801 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 0 0 -549.75686 36815830
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1 298.93216 0 0 -549.75686 36815825
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2 295.76254 0 0 -549.75687 36814830
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3 290.55935 0 0 -549.75687 36811865
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Loop time of 2.60414 on 1 procs for 3 steps with 2 atoms
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Performance: 0.100 ns/day, 241.124 hours/ns, 1.152 timesteps/s
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.00
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Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00
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Modify | 2.604 | 2.604 | 2.604 | 0.0 | 99.99
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Other | | 9.06e-06 | | | 0.00
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Nlocal: 2 ave 2 max 2 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7 ave 7 max 7 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds not checked
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Total wall time: 0:00:05
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@ -0,0 +1,92 @@
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LAMMPS (19 Sep 2019)
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# small W unit cell for use with NWChem
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variable mode index file
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if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555"
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message client md file tmp.couple
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variable x index 1
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variable y index 1
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variable z index 1
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units metal
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atom_style atomic
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atom_modify sort 0 0.0 map yes
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read_data data.W
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orthogonal box = (0 0 0) to (3.16 3.16 3.16)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2 atoms
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read_data CPU = 0.00183487 secs
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mass 1 183.85
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group one id 2
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1 atoms in group one
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displace_atoms one move 0.1 0.2 0.3
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replicate $x $y $z
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replicate 1 $y $z
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replicate 1 1 $z
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replicate 1 1 1
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orthogonal box = (0 0 0) to (3.16 3.16 3.16)
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1 by 1 by 1 MPI processor grid
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2 atoms
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replicate CPU = 0.000159979 secs
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velocity all create 300.0 87287 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 10 check no
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fix 1 all nve
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fix 2 all client/md
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fix_modify 2 energy yes
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dump 1 all custom 1 tmp.dump id type x y z
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thermo 1
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minimize 1.0e-6 1.0e-6 10 50
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WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:174)
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:166)
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Per MPI rank memory allocation (min/avg/max) = 4.676 | 4.676 | 4.676 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 0 0 -547.52142 28510277
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1 300 0 0 -549.43104 35614471
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2 300 0 0 -549.75661 36815830
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3 300 0 0 -549.75662 36815830
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Loop time of 7.71121 on 1 procs for 3 steps with 2 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-547.560202518 -549.795386038 -549.795398827
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Force two-norm initial, final = 16.0041 0.00108353
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Force max component initial, final = 9.57978 0.000719909
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Final line search alpha, max atom move = 1 0.000719909
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Iterations, force evaluations = 3 5
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00
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Comm | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00
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Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00
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Modify | 7.7109 | 7.7109 | 7.7109 | 0.0 |100.00
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Other | | 0.0001729 | | | 0.00
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Nlocal: 2 ave 2 max 2 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 1
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Dangerous builds not checked
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Total wall time: 0:00:19
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argument 1 = nwchem_lammps.nw
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============================== echo of input deck ==============================
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echo
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#**** Enter the geometry using fractional coordinates ****
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geometry units angstrom noautosym
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system crystal
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lat_a 3.16d0
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lat_b 3.16d0
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lat_c 3.16d0
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end
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W 0.999335 0.99967 0.998875
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W 0.500665 0.50033 0.501125
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end
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nwpw
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vectors input nwchem_lammps.movecs
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end
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#***** setup the nwpw gamma point code ****
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nwpw
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simulation_cell
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ngrid 16 16 16
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end
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ewald_ncut 8
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mulliken
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lcao #old default
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end
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nwpw
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tolerances 1.0d-9 1.0d-9
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end
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task pspw stress
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 6.8
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2018
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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Job information
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---------------
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hostname = singsing
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program = /home/sjplimp/tools/nwchem-6.8.1-release/bin/LINUX64/nwchem
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date = Thu Oct 3 16:57:17 2019
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compiled = Wed_Oct_02_09:25:27_2019
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source = /home/sjplimp/tools/nwchem-6.8.1-release
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nwchem branch = Development
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nwchem revision = N/A
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ga revision = 5.6.5
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use scalapack = F
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input = nwchem_lammps.nw
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prefix = nwchem_lammps.
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data base = ./nwchem_lammps.db
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status = restart
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nproc = 1
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time left = -1s
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Memory information
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------------------
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heap = 13107200 doubles = 100.0 Mbytes
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stack = 13107197 doubles = 100.0 Mbytes
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global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
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total = 52428797 doubles = 400.0 Mbytes
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verify = yes
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hardfail = no
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Directory information
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---------------------
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0 permanent = .
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0 scratch = .
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Previous task information
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-------------------------
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Theory = pspw
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Operation = stress
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Status = unknown
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Qmmm = F
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Ignore = F
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Geometries in the database
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--------------------------
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Name Natoms Last Modified
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-------------------------------- ------ ------------------------
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1 geometry 2 Thu Oct 3 16:57:16 2019
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The geometry named "geometry" is the default for restart
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Basis sets in the database
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--------------------------
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There are no basis sets in the database
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NWChem Input Module
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-------------------
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!!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!!
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
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No. Tag Charge X Y Z
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---- ---------------- ---------- -------------- -------------- --------------
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1 W 74.0000 3.15789860 3.15895720 3.15644500
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2 W 74.0000 1.58210140 1.58104280 1.58355500
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Lattice Parameters
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------------------
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lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
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a1=< 3.160 0.000 0.000 >
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a2=< 0.000 3.160 0.000 >
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a3=< 0.000 0.000 3.160 >
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a= 3.160 b= 3.160 c= 3.160
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alpha= 90.000 beta= 90.000 gamma= 90.000
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omega= 31.6
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reciprocal lattice vectors in a.u.
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b1=< 1.052 0.000 -0.000 >
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b2=< -0.000 1.052 -0.000 >
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b3=< 0.000 0.000 1.052 >
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Atomic Mass
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-----------
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W 183.951000
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XYZ format geometry
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-------------------
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2
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geometry
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W 3.15789860 3.15895720 3.15644500
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W 1.58210140 1.58104280 1.58355500
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==============================================================================
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internuclear distances
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------------------------------------------------------------------------------
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center one | center two | atomic units | angstroms
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------------------------------------------------------------------------------
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2 W | 1 W | 5.15689 | 2.72891
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------------------------------------------------------------------------------
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number of included internuclear distances: 1
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==============================================================================
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>>>> PSPW Parallel Module - stress <<<<
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****************************************************
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* *
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* NWPW PSPW Calculation *
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* *
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* [ (Grassmann/Stiefel manifold implementation) ] *
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* *
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* [ NorthWest Chemistry implementation ] *
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* *
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* version #5.10 06/12/02 *
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* *
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* This code was developed by Eric J. Bylaska, *
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* and was based upon algorithms and code *
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* developed by the group of Prof. John H. Weare *
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* *
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****************************************************
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>>> JOB STARTED AT Thu Oct 3 16:57:17 2019 <<<
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================ input data ========================
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input psi filename:./nwchem_lammps.movecs
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initializing pspw_APC data structure
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------------------------------------
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nga, ngs: 3 6
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Gc : 2.5000000000000000
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APC gamma: 1 0.59999999999999998
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APC gamma: 2 0.90000000000000002
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APC gamma: 3 1.3500000000000001
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number of processors used: 1
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processor grid : 1 x 1
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parallel mapping :2d hilbert
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parallel mapping : balanced
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number of threads : 1
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parallel io : off
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options:
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boundary conditions = periodic (version3)
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electron spin = restricted
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exchange-correlation = LDA (Vosko et al) parameterization
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elements involved in the cluster:
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1: W valence charge: 6.0000 lmax= 2
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comment : Troullier-Martins pseudopotential
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pseudpotential type : 0
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highest angular component : 2
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local potential used : 0
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number of non-local projections: 8
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semicore corrections included : 1.800 (radius) 4.538 (charge)
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cutoff = 2.389 3.185 2.244
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total charge: 0.000
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atomic composition:
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W : 2
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number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
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number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
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supercell:
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cell_name: cell_default
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lattice: a1=< 5.972 0.000 0.000 >
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a2=< 0.000 5.972 0.000 >
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a3=< 0.000 0.000 5.972 >
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reciprocal: b1=< 1.052 0.000 -0.000 >
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b2=< -0.000 1.052 -0.000 >
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b3=< 0.000 0.000 1.052 >
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lattice: a= 5.972 b= 5.972 c= 5.972
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alpha= 90.000 beta= 90.000 gamma= 90.000
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omega= 212.9
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density cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task)
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wavefnc cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task)
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Ewald summation: cut radius= 1.90 and 8
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Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413)
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technical parameters:
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time step= 5.80 fictitious mass= 400000.0
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tolerance=0.100E-08 (energy) 0.100E-08 (density)
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maximum iterations = 1000 ( 10 inner 100 outer )
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== Energy Calculation ==
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====== Grassmann conjugate gradient iteration ======
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>>> ITERATION STARTED AT Thu Oct 3 16:57:17 2019 <<<
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iter. Energy DeltaE DeltaRho
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------------------------------------------------------
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10 -0.2020457267E+02 -0.12753E-06 0.54770E-09
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20 -0.2020457281E+02 -0.96520E-09 0.65680E-11
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*** tolerance ok. iteration terminated
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>>> ITERATION ENDED AT Thu Oct 3 16:57:18 2019 <<<
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== Summary Of Results ==
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number of electrons: spin up= 6.00000 down= 6.00000 (real space)
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|
||||
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 ===
|
||||
|
||||
<Sexact^2> = 0.0000000000000000
|
||||
<S^2> = 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
|
|
@ -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 ===
|
||||
|
||||
<Sexact^2> = 0.0000000000000000
|
||||
<S^2> = 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,
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T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
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M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
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Total times cpu: 0.2s wall: 0.3s
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Reference in New Issue