HeteroFAM solid_queue entry:191

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

#########################  START NWCHEM INPUT DECK - NWJOB 191 ########################
#
# NWChemJobId: 69d416348bf700bcdead163b
#
#nwchem_input  Co12Fe37.nw
#nwchem_output Co12Fe37.out00
#nwchem_done   Co12Fe37.done
#
#mformula = Co12Fe37
#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-Co12Fe37
#
#permdir pspw-pbe-Co12Fe37
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Co12Fe37 charge=0 mult=7"
#machinejob:expert

echo

start pspw-pbe-Co12Fe37

memory 2900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     16.000000 0.000000 0.000000
     0.000000 16.000000 0.000000
     0.000000 0.000000 16.000000
end

Co 0.000000 0.000000 0.000000
Co 0.000000 0.062500 0.101126
Co 0.000000 -0.062500 0.101126
Fe 0.000000 0.062500 -0.101126
Fe 0.000000 -0.062500 -0.101126
Fe 0.062500 0.101126 0.000000
Fe -0.062500 0.101126 0.000000
Fe 0.062500 -0.101126 0.000000
Fe -0.062500 -0.101126 0.000000
Co 0.101126 0.000000 0.062500
Co -0.101126 0.000000 0.062500
Co 0.101126 0.000000 -0.062500
Fe -0.101126 0.000000 -0.062500
Co 0.000000 0.125000 0.202250
Co 0.000000 -0.125000 0.202250
Fe 0.000000 0.125000 -0.202250
Fe 0.000000 -0.125000 -0.202250
Fe 0.125000 0.202250 0.000000
Fe -0.125000 0.202250 0.000000
Fe 0.125000 -0.202250 0.000000
Fe -0.125000 -0.202250 0.000000
Fe 0.202250 0.000000 0.125000
Fe -0.202250 0.000000 0.125000
Fe 0.202250 0.000000 -0.125000
Fe -0.202250 0.000000 -0.125000
Fe 0.062500 0.202250 0.163625
Fe -0.062500 0.202250 0.163625
Fe 0.062500 -0.202250 0.163625
Fe -0.062500 -0.202250 0.163625
Fe 0.062500 0.202250 -0.163625
Fe -0.062500 0.202250 -0.163625
Fe 0.062500 -0.202250 -0.163625
Fe -0.062500 -0.202250 -0.163625
Co 0.163625 0.062500 0.202250
Co -0.163625 0.062500 0.202250
Co 0.163625 -0.062500 0.202250
Co -0.163625 -0.062500 0.202250
Fe 0.163625 0.062500 -0.202250
Fe -0.163625 0.062500 -0.202250
Fe 0.163625 -0.062500 -0.202250
Fe -0.163625 -0.062500 -0.202250
Fe 0.202250 0.163625 0.062500
Fe -0.202250 0.163625 0.062500
Fe 0.202250 -0.163625 0.062500
Fe -0.202250 -0.163625 0.062500
Fe 0.202250 0.163625 -0.062500
Fe -0.202250 0.163625 -0.062500
Fe 0.202250 -0.163625 -0.062500
Fe -0.202250 -0.163625 -0.062500
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 7
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 1 2 4 5 6 7 9 10 12 14 15 16 20 22 23 24 28 33 36 37 38 42 45 46 48 49
   pspspin down d -1.00 3 8 11 13 17 18 19 21 25 26 27 29 30 31 32 34 35 39 40 41 43 44 47
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Co12Fe37

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-304.nw NWChem Job #304 curdir=/pspw-pbe-Co12Fe37 QWAIT::"content-type" content::QWAIT :label

#########################  END   NWCHEM INPUT DECK - NWJOB 191 ########################