HeteroFAM solid_queue entry:176

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

#########################  START NWCHEM INPUT DECK - NWJOB 176 ########################
#
# NWChemJobId: 69cf04948ed8f9ebd621c462
#
#nwchem_input  Co12Fe41.nw
#nwchem_output Co12Fe41.out00
#nwchem_done   Co12Fe41.done
#
#mformula = Co12Fe41
#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-Co12Fe41
#
#permdir pspw-pbe-Co12Fe41
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Co12Fe41 charge=0 mult=37"
#machinejob:expert

echo

start pspw-pbe-Co12Fe41

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     18.000000 0.000000 0.000000
     0.000000 18.000000 0.000000
     0.000000 0.000000 18.000000
end

Fe 0.000000 0.000000 0.000000
Fe 0.000000 -0.068056 -0.110117
Fe 0.000000 -0.068056 0.110117
Fe -0.068056 -0.110117 0.000000
Fe 0.068056 -0.110117 0.000000
Fe -0.110117 0.000000 -0.068056
Fe -0.110117 0.000000 0.068056
Fe 0.110117 0.000000 -0.068056
Fe 0.110117 0.000000 0.068056
Fe -0.068056 0.110117 0.000000
Fe 0.068056 0.110117 0.000000
Fe 0.000000 0.068056 -0.110117
Fe 0.000000 0.068056 0.110117
Co 0.000000 -0.136111 -0.220233
Co -0.068056 -0.178172 -0.110117
Co 0.068056 -0.178172 -0.110117
Co -0.110117 -0.068056 -0.178172
Co 0.110117 -0.068056 -0.178172
Co -0.178172 -0.110117 -0.068056
Co -0.178172 -0.110117 0.068056
Co -0.110117 -0.178172 -0.068056
Co -0.110117 -0.178172 0.068056
Co 0.110117 -0.178172 -0.068056
Co 0.110117 -0.178172 0.068056
Co 0.178172 -0.110117 -0.068056
Fe 0.178172 -0.110117 0.068056
Fe -0.220233 0.000000 -0.136111
Fe -0.220233 0.000000 0.136111
Fe -0.178172 0.110117 -0.068056
Fe -0.178172 0.110117 0.068056
Fe -0.136111 -0.220233 0.000000
Fe -0.136111 0.000000 -0.220233
Fe -0.136111 0.000000 0.220233
Fe -0.136111 0.220233 0.000000
Fe -0.068056 -0.178172 0.110117
Fe -0.068056 0.178172 -0.110117
Fe -0.068056 0.178172 0.110117
Fe 0.000000 -0.136111 0.220233
Fe 0.000000 0.136111 -0.220233
Fe 0.000000 0.136111 0.220233
Fe 0.068056 -0.178172 0.110117
Fe 0.068056 0.178172 -0.110117
Fe 0.068056 0.178172 0.110117
Fe 0.136111 -0.220233 0.000000
Fe 0.136111 0.000000 -0.220233
Fe 0.136111 0.000000 0.220233
Fe 0.136111 0.220233 0.000000
Fe 0.178172 0.110117 -0.068056
Fe 0.178172 0.110117 0.068056
Fe 0.220233 0.000000 -0.136111
Fe 0.220233 0.000000 0.136111
Fe -0.110117 -0.068056 0.178172
Fe 0.110117 -0.068056 0.178172
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 37
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 2 3 4 5 6 13 14 15 16 17 18 20 22 25 27 30 33 34 35 37 38 39 40 44 45 46 47 48 50 51 52
   pspspin down d -1.00 1 7 8 9 10 11 12 19 21 23 24 26 28 29 31 32 36 41 42 43 49 53
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Co12Fe41

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-162.nw NWChem Job #162 curdir=/pspw-pbe-Co12Fe41 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 176 ########################