HeteroFAM solid_queue entry:302

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

#########################  START NWCHEM INPUT DECK - NWJOB 302 ########################
#
# NWChemJobId: 69dff6fb4811b411a1fce0e2
#
#nwchem_input  Fe7O13.nw
#nwchem_output Fe7O13.out00
#nwchem_done   Fe7O13.done
#
#mformula = Fe7O13
#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-Fe7O13
#
#permdir pspw-pbe-Fe7O13
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe7O13 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe7O13

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     30.000000 0.000000 0.000000
     0.000000 30.000000 0.000000
     0.000000 0.000000 30.000000
end

Fe -0.426860 -0.440520 0.497960
O -0.428350 -0.442900 -0.442910
O -0.474610 -0.434460 0.465630
O -0.389470 -0.406180 0.482460
Fe -0.478250 -0.495960 0.447310
Fe -0.442150 -0.485590 -0.403890
O -0.421060 -0.493870 0.475100
O -0.400080 0.490110 -0.380920
O -0.474820 0.443650 0.443080
O 0.484160 -0.489350 0.399460
O -0.495680 0.493220 -0.397030
Fe 0.475090 0.427560 0.476290
O 0.419390 0.445600 0.448090
Fe 0.409880 0.497230 0.492190
Fe 0.425060 0.494890 0.405870
O 0.475970 0.412070 -0.463970
O 0.395910 -0.466510 0.445110
O 0.405280 0.488090 -0.448670
Fe 0.465240 0.468470 -0.439790
O 0.475360 0.494460 0.498620
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 5 6 12
   pspspin down d -1.00 1 14 15 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe7O13

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-881.nw NWChem Job #881 curdir=/pspw-pbe-Fe7O13 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 302 ########################