HeteroFAM solid_queue entry:298

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

#########################  START NWCHEM INPUT DECK - NWJOB 298 ########################
#
# NWChemJobId: 69dff683ee3bfab0e35d5ddb
#
#nwchem_input  Fe7O9.nw
#nwchem_output Fe7O9.out00
#nwchem_done   Fe7O9.done
#
#mformula = Fe7O9
#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-Fe7O9
#
#permdir pspw-pbe-Fe7O9
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe7O9 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe7O9

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

O 0.424670 -0.432070 -0.429950
O -0.485010 0.420450 0.372810
O 0.471300 0.380530 0.461480
Fe 0.495500 0.427610 0.492290
Fe 0.479890 0.381330 0.401920
Fe 0.465910 -0.470240 -0.457160
O -0.498880 -0.474140 -0.400980
O 0.468860 0.485740 0.497110
O -0.472390 -0.479250 0.408220
Fe -0.478060 -0.483620 0.469980
O -0.451490 0.454060 0.465910
Fe -0.451720 0.463080 0.401760
Fe 0.461880 -0.422820 -0.381580
O -0.491180 -0.384250 -0.393450
Fe -0.459610 -0.427510 -0.424410
O -0.479670 -0.438880 -0.483960
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 4 5 10 13
   pspspin down d -1.00 6 12 15
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe7O9

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-147.nw NWChem Job #147 curdir=/pspw-pbe-Fe7O9 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 298 ########################