HeteroFAM solid_queue entry:236

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

#########################  START NWCHEM INPUT DECK - NWJOB 236 ########################
#
# NWChemJobId: 69d801c901ac3154cd87bfc1
#
#nwchem_input  Eu4La3Nd3Ni16O48Pr3Sm3.nw
#nwchem_output Eu4La3Nd3Ni16O48Pr3Sm3.out00
#nwchem_done   Eu4La3Nd3Ni16O48Pr3Sm3.done
#
#mformula = Eu4La3Nd3Ni16O48Pr3Sm3
#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 /pspw-pbe-Eu4La3Nd3Ni16O48Pr3Sm3
#
#permdir pspw-pbe-Eu4La3Nd3Ni16O48Pr3Sm3
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Eu4La3Nd3Ni16O48Pr3Sm3 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Eu4La3Nd3Ni16O48Pr3Sm3

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     7.588000 0.000000 0.000000
     0.000000 7.588000 0.000000
     0.000001 0.000001 15.571000
end

La 0.999670 0.984805 0.010828
La 0.999776 0.480733 0.262193
La 0.000145 0.481642 0.761229
Pr 0.500066 0.018345 0.485422
Pr 0.000672 0.969649 0.260022
Pr 0.500224 0.523906 0.234121
Nd 0.999236 0.476937 0.007668
Nd 0.499341 0.023326 0.984002
Nd 0.000988 0.466645 0.509409
Sm 0.500633 0.524723 0.493058
Sm 0.999776 0.976898 0.516068
Sm 0.500013 0.520638 0.736883
Eu 0.500158 0.031313 0.240608
Eu 0.500026 0.527451 0.990649
Eu 0.000145 0.971626 0.758487
Eu 0.500145 0.025369 0.741263
Ni 0.251792 0.252267 0.125130
Ni 0.748234 0.252359 0.125130
Ni 0.250817 0.752662 0.125477
Ni 0.749064 0.752965 0.125663
Ni 0.251212 0.248050 0.375673
Ni 0.748682 0.248339 0.375827
Ni 0.251146 0.748774 0.376000
Ni 0.748787 0.748985 0.376032
Ni 0.251278 0.245124 0.624032
Ni 0.749025 0.245374 0.624000
Ni 0.251964 0.748603 0.624443
Ni 0.748247 0.748590 0.624520
Ni 0.251094 0.251133 0.874093
Ni 0.748985 0.251173 0.874029
Ni 0.251898 0.750395 0.874908
Ni 0.748260 0.750606 0.874979
O 0.499987 0.198234 0.107308
O 0.000211 0.301885 0.137737
O 0.299354 0.502636 0.107931
O 0.201186 0.003255 0.146908
O 0.296587 0.296086 0.250600
O 0.206827 0.205258 0.499698
O 0.701410 0.503044 0.107842
O 0.798484 0.003137 0.147203
O 0.702359 0.296679 0.250710
O 0.792264 0.205166 0.499698
O 0.499855 0.784950 0.151551
O -0.000013 0.712045 0.102909
O 0.208975 0.718687 0.250883
O 0.293503 0.792343 0.000642
O 0.789800 0.717949 0.251031
O 0.706734 0.792396 0.000848
O 0.499776 0.279757 0.403879
O 0.999960 0.208276 0.349791
O 0.203980 0.498419 0.397123
O 0.299064 0.998313 0.356361
O 0.795783 0.499038 0.397482
O 0.700922 0.998419 0.356323
O 0.500066 0.689536 0.358410
O 0.999802 0.804428 0.390771
O 0.500013 0.192673 0.604502
O 0.000435 0.295928 0.637730
O 0.296402 0.496679 0.604239
O 0.202398 0.997404 0.643151
O 0.294254 0.288324 0.748481
O 0.211676 0.221534 0.000013
O 0.703822 0.496639 0.604309
O 0.797615 0.997522 0.643273
O 0.706036 0.288785 0.748443
O 0.788047 0.221534 0.000071
O 0.500079 0.784344 0.647370
O -0.000040 0.706853 0.601188
O 0.216776 0.712889 0.749233
O 0.296191 0.789984 0.499807
O 0.783395 0.712796 0.749220
O 0.703927 0.790182 0.499872
O 0.500105 0.286874 0.896853
O 0.000039 0.211439 0.852893
O 0.203716 0.501397 0.894541
O 0.299222 0.000474 0.858127
O 0.796573 0.501305 0.894772
O 0.700791 0.000777 0.858089
O 0.500145 0.698115 0.859059
O 0.000053 0.796336 0.889320
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 2 4 5 6 7 8 12 15 17 20 22 23 24 26 28 30 31
   pspspin down d -1.00 1 3 9 10 11 13 14 16 18 19 21 25 27 29 32
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Eu4La3Nd3Ni16O48Pr3Sm3

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-727.nw NWChem Job #727 curdir=/pspw-pbe-Eu4La3Nd3Ni16O48Pr3Sm3 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 236 ########################