HeteroFAM solid_queue entry:301

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

#########################  START NWCHEM INPUT DECK - NWJOB 301 ########################
#
# NWChemJobId: 69dff6db1798c4876831f30b
#
#nwchem_input  Fe7O12.nw
#nwchem_output Fe7O12.out00
#nwchem_done   Fe7O12.done
#
#mformula = Fe7O12
#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-Fe7O12
#
#permdir pspw-pbe-Fe7O12
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe7O12 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe7O12

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 -0.434480 0.497460 -0.470810
O -0.460430 0.482590 -0.415950
O -0.498120 0.497890 -0.494110
O -0.398610 -0.364290 0.471430
Fe -0.432320 -0.402910 0.487800
O -0.422120 0.458080 0.482560
O -0.412880 -0.443600 -0.476420
Fe -0.476530 0.457230 0.453130
O 0.471870 0.412120 -0.446270
Fe 0.482920 0.471900 -0.435120
O -0.485810 -0.406340 0.467020
Fe 0.479550 -0.458990 0.459820
Fe 0.446750 0.404550 0.498010
O -0.496720 -0.497110 0.417000
O 0.398050 0.441500 0.492760
O 0.429350 -0.498450 -0.431210
O 0.419450 -0.457330 0.473180
Fe 0.401090 0.499800 -0.486400
O 0.488990 0.405900 0.453560
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 8 10 18
   pspspin down d -1.00 1 12 13
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe7O12

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-655.nw NWChem Job #655 curdir=/pspw-pbe-Fe7O12 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 301 ########################