HeteroFAM solid_queue entry:230

#solid_queue - version 2.0 - arrows_api url= https://heterofam.pnnl.gov/api/

#########################  START NWCHEM INPUT DECK - NWJOB 230 ########################
#
# NWChemJobId: 69d7af924cc8098acdde6366
#
#nwchem_input  Fe31HO48Zn.nw
#nwchem_output Fe31HO48Zn.out00
#nwchem_done   Fe31HO48Zn.done
#
#mformula = Fe31HO48Zn
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr meta_*.dat meta.dat *.meta_gaussians *.cube *_epath *_final_epath POWER_SPECTRUM VELOCITY_SPECTRUM VEL_CORRELATION PAIR_DISTRIBUTION *.dipole_powerspectrum *.dipole_correlation
#bad_files md_xs
#
#curdir erichome://pspw-pbe-Fe31HO48Zn
#
#permdir pspw-pbe-Fe31HO48Zn
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe31HO48Zn charge=0 mult=6"
#machinejob:expert

echo

start pspw-pbe-Fe31HO48Zn

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     9.021254 6.276709 0.000000
     0.000000 10.990000 0.000000
     3.279362 6.276709 8.404095
end

Fe 0.427124 0.422412 0.431492
Fe 0.322965 0.318717 0.316060
Fe -0.428111 -0.434294 -0.431647
Fe -0.324396 -0.323644 -0.324735
O -0.466430 -0.286012 0.368725
O 0.371230 -0.473322 -0.283207
O -0.276770 0.368475 -0.472686
O 0.477238 0.274933 -0.377495
O -0.376169 0.473229 0.272974
O 0.276029 -0.380051 0.475744
Fe -0.070834 0.416695 0.432551
Fe -0.175524 0.316296 0.320951
Fe 0.068144 -0.434960 -0.426399
Fe 0.176105 -0.339408 -0.327995
O 0.027329 -0.283525 0.377102
O -0.127102 -0.479865 -0.274295
O 0.224160 0.374709 -0.480230
O -0.023189 0.267256 -0.373116
O 0.123500 0.468728 0.273402
O -0.220820 -0.385326 0.475375
Fe 0.429140 -0.072933 0.423603
Fe 0.324243 -0.184079 0.327876
Fe -0.417813 0.070449 -0.437049
Fe -0.318651 0.171416 -0.321308
O -0.472227 0.221793 0.371795
O 0.384169 0.034187 -0.281613
O -0.272746 -0.129545 -0.476875
O 0.478145 -0.221838 -0.381124
O -0.371523 -0.033511 0.276734
O 0.281973 0.122283 0.466356
Fe -0.066820 -0.079631 0.427910
Fe -0.179997 -0.188144 0.326555
Fe 0.073967 0.056196 -0.421961
Fe 0.185188 0.178954 -0.331648
O 0.029477 0.214740 0.376804
O -0.121353 0.025135 -0.282600
O 0.225667 -0.142135 -0.465904
O -0.022333 -0.229945 -0.370379
O 0.129725 -0.034421 0.276127
O -0.218736 0.119852 0.468165
Fe 0.434670 0.410080 -0.071275
Fe 0.321185 0.324351 -0.180936
Fe -0.434526 -0.433341 0.075071
Fe -0.332983 -0.332921 0.176212
O -0.469671 -0.272643 -0.128414
O 0.371632 -0.475843 0.218489
O -0.279067 0.373835 0.025809
O 0.477692 0.273491 0.121964
O -0.377892 0.470599 -0.224462
O 0.286793 -0.368874 -0.056199
Fe -0.079519 0.429695 -0.069918
Fe -0.179879 0.320861 -0.181733
Fe 0.051413 -0.432145 0.078914
Fe 0.172629 -0.330002 0.182697
O 0.052193 -0.295417 -0.136481
O -0.141415 -0.476135 0.227127
O 0.219156 0.374627 0.028510
O -0.027566 0.275202 0.122595
O 0.124106 0.470172 -0.226306
O -0.221106 -0.373769 -0.024345
Fe 0.446234 -0.069141 -0.078295
Fe 0.351923 -0.169662 -0.192763
Fe -0.408173 0.052860 0.067860
Fe -0.319435 0.174441 0.177176
O -0.470737 0.213988 -0.122809
O 0.380966 0.020640 0.222606
O -0.284170 -0.148245 0.041825
O 0.472180 -0.230435 0.129116
O -0.359202 -0.034316 -0.225450
O 0.283280 0.121132 -0.027189
Zn -0.001220 -0.041439 -0.041277
Fe -0.157313 -0.180887 -0.170512
Fe 0.080863 0.071424 0.070644
Fe 0.183237 0.173685 0.178127
O 0.033498 0.211828 -0.127236
O -0.118581 0.022538 0.214943
O 0.218265 -0.131087 0.019383
O -0.025109 -0.240879 0.131864
O 0.163931 -0.039329 -0.243798
O -0.220012 0.120462 -0.026475
H 0.229740 -0.323412 -0.123963
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 6
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 2 4 12 14 22 24 32 34 42 44 52 54 62 64 72 74
   pspspin down d -1.00 1 3 11 13 21 23 31 33 41 43 51 53 61 63 71 73
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe31HO48Zn

task pspw energy ignore

nwpw
    pspspin off
end

task pspw energy ignore


driver; default; maxiter 50; clear; end
task pspw optimize ignore

task pspw freq numerical

task pspw wannier
task pspw wannier

nwpw
  wannier
     algorithm Damle-Lin-Ying
  end
end
task pspw wannier



### Generating Gaussian cube files ###
nwpw
   dplot
      density total density.cube
      density diff  diff.cube
      density alpha alpha.cube
      density beta  beta.cube
   end
end
task pspw pspw_dplot

# label:nwchem-664.nw NWChem Job #664 curdir=erichome://pspw-pbe-Fe31HO48Zn :label

#########################  END   NWCHEM INPUT DECK - NWJOB 230 ########################