HeteroFAM solid_queue entry:231

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

#########################  START NWCHEM INPUT DECK - NWJOB 231 ########################
#
# NWChemJobId: 69d7afd98aaa0e58fcf88fbd
#
#nwchem_input  Fe30O46Zn.nw
#nwchem_output Fe30O46Zn.out00
#nwchem_done   Fe30O46Zn.done
#
#mformula = Fe30O46Zn
#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-Fe30O46Zn
#
#permdir pspw-pbe-Fe30O46Zn
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe30O46Zn charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe30O46Zn

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 -0.055427 -0.058979 -0.066670
Fe -0.175756 -0.172015 -0.178270
Fe 0.061832 0.070074 0.053712
Fe 0.175718 0.170213 0.169322
O 0.045456 0.246666 -0.159065
O -0.133914 0.019425 0.235552
O 0.230040 -0.136017 0.020169
O -0.032268 -0.243363 0.139825
O 0.153879 -0.047180 -0.265442
O -0.244078 0.141482 -0.028617
Fe 0.431086 -0.084463 -0.069811
Fe 0.330900 -0.191143 -0.183161
Fe -0.425502 0.065614 0.058602
Fe -0.327256 0.177562 0.175879
O -0.477962 0.228939 -0.132471
O 0.373117 0.023362 0.221916
O -0.258573 -0.139347 0.029819
O 0.465967 -0.240186 0.136362
O -0.378154 -0.018984 -0.223593
O 0.272509 0.118807 -0.030795
Fe -0.068438 0.450679 -0.066444
Fe -0.171471 0.325097 -0.180091
Fe 0.065791 -0.433116 0.070180
Fe 0.170162 -0.325087 0.178294
O 0.026995 -0.259493 -0.132174
O -0.134979 -0.475257 0.228555
O 0.224675 0.370111 0.019955
O -0.026465 0.250345 0.129925
O 0.142407 0.470138 -0.243929
O -0.271232 -0.343364 -0.038279
Fe 0.429524 0.420246 -0.068288
Fe 0.325628 0.313817 -0.178580
Fe -0.452813 -0.458934 0.088695
Fe -0.325306 -0.327418 0.168882
O -0.481405 -0.282215 -0.119311
O 0.328944 -0.464189 0.287729
O -0.242885 0.357248 0.024083
O 0.466672 0.255491 0.134280
O -0.377393 0.479509 -0.220369
O 0.269150 -0.380795 -0.022977
Fe -0.062381 -0.078426 0.430754
Fe -0.180043 -0.184987 0.334551
Fe 0.060184 0.053479 -0.445009
Fe 0.177017 0.158281 -0.331862
O 0.021218 0.239161 0.354815
O -0.144195 0.032573 -0.245916
O 0.261183 -0.148173 -0.475578
O -0.025115 -0.243215 -0.363454
O 0.137675 -0.038707 0.256601
O -0.227403 0.121826 0.476458
Fe 0.430664 -0.050014 0.419986
Fe 0.325516 -0.177582 0.324152
Fe -0.432170 0.074249 -0.431706
Fe -0.318837 0.182245 -0.329661
O 0.371599 0.016631 -0.271618
O -0.266863 -0.130892 -0.467617
O 0.495893 -0.218530 -0.392023
O -0.353244 -0.050583 0.249628
O 0.239555 0.147369 0.455254
Fe -0.069068 0.420457 0.426685
Fe -0.180652 0.320763 0.315584
Fe 0.093018 -0.450132 -0.439214
O 0.021489 -0.278370 0.379815
O -0.115581 -0.479237 -0.271725
O 0.259040 0.337186 -0.465987
O -0.035653 0.257120 -0.367190
O 0.129429 0.469271 0.272213
O -0.214459 -0.390471 0.489345
Zn 0.431154 0.444765 0.457670
Fe 0.330166 0.325683 0.320225
Fe -0.425319 -0.420091 -0.431349
Fe -0.314875 -0.325687 -0.315608
O -0.465270 -0.271495 0.362883
O 0.382114 -0.480420 -0.276734
O -0.280821 0.383012 -0.486025
O 0.482047 0.263401 -0.375258
O -0.380555 0.472437 0.269511
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 1 11 22 23 31 34 41 44 51 53 60 61 69 70 71 72
   pspspin down d -1.00 2 3 4 12 13 14 21 24 32 33 42 43 52 54 62
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe30O46Zn

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-658.nw NWChem Job #658 curdir=erichome://pspw-pbe-Fe30O46Zn :label

#########################  END   NWCHEM INPUT DECK - NWJOB 231 ########################