HeteroFAM solid_queue entry:644

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

#########################  START NWCHEM INPUT DECK - NWJOB 644 ########################
#
# NWChemJobId: 6a43f0da224085e8f7375610
#
#nwchem_input  Cr11O12_q0_m3_d7edafbd-bf0.nw
#nwchem_output Cr11O12_q0_m3_d7edafbd-bf0.out00
#nwchem_done   Cr11O12_q0_m3_d7edafbd-bf0.done
#
#mformula = Cr11O12
#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-Cr11O12_q0_m-1_3ebca436-be5
#
#permdir pspw-pbe-Cr11O12_q0_m3_d7edafbd-bf0
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr11O12 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr11O12_q0_m3_d7edafbd-bf0

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 -0.437120 0.476210 -0.457750
Cr 0.445820 -0.470350 0.430850
O -0.457970 -0.385700 -0.495920
O 0.494830 0.425660 0.423390
O -0.423530 -0.472890 -0.416950
Cr -0.472140 -0.428010 0.455210
Cr -0.418530 -0.428210 -0.464870
Cr -0.467330 0.475190 0.450410
O -0.493060 -0.474220 0.414420
O -0.436020 -0.476610 0.489710
Cr -0.481660 0.379750 0.461990
O -0.455630 0.427680 0.499040
O 0.460820 -0.437780 0.483470
O 0.497940 0.479090 -0.428740
Cr 0.450890 -0.481440 -0.464080
Cr -0.484580 -0.465030 -0.395500
Cr 0.483400 -0.391440 -0.467220
O 0.465300 -0.432350 -0.420180
Cr 0.436850 0.430390 0.450080
O 0.413960 0.482020 0.418180
Cr 0.478680 0.424100 -0.460810
O 0.461620 0.379430 0.492140
O 0.437480 0.464510 -0.496880
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 3
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 8 15 17 21
   pspspin down d -1.00 2 6 7 11 16 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr11O12_q0_m3_d7edafbd-bf0

task pspw energy ignore

nwpw
    pspspin off
end

task pspw energy ignore


driver; default; maxiter 20; 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-804.nw NWChem Job #804 curdir=/pspw-pbe-Cr11O12_q0_m-1_3ebca436-be5 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 644 ########################