HeteroFAM solid_queue entry:275

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

#########################  START NWCHEM INPUT DECK - NWJOB 275 ########################
#
# NWChemJobId: 69dc1c5a687c27ab1c401e04
#
#nwchem_input  Cr4O7.nw
#nwchem_output Cr4O7.out00
#nwchem_done   Cr4O7.done
#
#mformula = Cr4O7
#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-Cr4O7
#
#permdir pspw-pbe-Cr4O7
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr4O7 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr4O7

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 0.441220 0.458400 -0.479350
O 0.390060 -0.476970 0.473830
O 0.488460 -0.495620 0.466150
Cr -0.479880 -0.453700 -0.491940
O 0.460680 -0.443290 -0.472710
O -0.420070 -0.459640 0.485940
Cr 0.435470 -0.487980 0.499440
O -0.438500 0.436650 0.476420
O -0.464720 0.489260 -0.459570
Cr -0.497990 0.449060 0.499640
Cr -0.414740 0.483830 -0.497850
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 4 10
   pspspin down d -1.00 7 11
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr4O7

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-66.nw NWChem Job #66 curdir=/pspw-pbe-Cr4O7 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 275 ########################