HeteroFAM solid_queue entry:299

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

#########################  START NWCHEM INPUT DECK - NWJOB 299 ########################
#
# NWChemJobId: 69dff6a1559726f966694f13
#
#nwchem_input  Fe7O10.nw
#nwchem_output Fe7O10.out00
#nwchem_done   Fe7O10.done
#
#mformula = Fe7O10
#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-Fe7O10
#
#permdir pspw-pbe-Fe7O10
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe7O10 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe7O10

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 -0.418190 -0.477530 0.491220
Fe -0.466030 -0.428260 -0.489310
Fe 0.472020 0.455540 0.450270
Fe -0.443550 -0.483700 0.433860
O -0.471540 0.463800 0.422680
Fe 0.459650 -0.451590 0.461340
O 0.463350 -0.425160 -0.481110
O 0.432270 -0.498420 0.434270
O -0.481640 -0.433540 0.443070
Fe 0.473940 0.429370 -0.455480
O -0.467400 -0.464650 -0.431000
O -0.464120 0.428980 -0.446450
Fe -0.448140 0.484450 -0.466100
O 0.444410 0.472290 -0.420820
O 0.454790 0.410400 0.489080
Fe 0.469250 -0.474570 -0.439130
O 0.490930 0.492590 -0.496400
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 10 13 16
   pspspin down d -1.00 2 3 6
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe7O10

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-705.nw NWChem Job #705 curdir=/pspw-pbe-Fe7O10 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 299 ########################