HeteroFAM solid_queue entry:274

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

#########################  START NWCHEM INPUT DECK - NWJOB 274 ########################
#
# NWChemJobId: 69dc1c3517822c1738b4ebbe
#
#nwchem_input  Cr4O6.nw
#nwchem_output Cr4O6.out00
#nwchem_done   Cr4O6.done
#
#mformula = Cr4O6
#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-Cr4O6
#
#permdir pspw-pbe-Cr4O6
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr4O6 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr4O6

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

Cr 0.494120 0.487530 0.451960
O 0.459560 0.486000 -0.490590
Cr -0.493580 -0.487010 -0.451720
O -0.457990 0.461480 -0.440050
Cr -0.440280 0.454660 -0.496250
O -0.471810 0.433680 0.458290
O 0.458300 -0.460900 0.440000
O -0.459320 -0.486070 0.490590
Cr 0.440050 -0.455150 0.495870
O 0.470940 -0.434220 -0.458110
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 5 9
   pspspin down d -1.00 1 3
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr4O6

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-67.nw NWChem Job #67 curdir=/pspw-pbe-Cr4O6 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 274 ########################