HeteroFAM solid_queue entry:763

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

#########################  START NWCHEM INPUT DECK - NWJOB 763 ########################
#
# NWChemJobId: 6a556cc51bbd00b66bf6edc2
#
#nwchem_input  Cr12O16_q0_m1_a4a05758-9ad.nw
#nwchem_output Cr12O16_q0_m1_a4a05758-9ad.out00
#nwchem_done   Cr12O16_q0_m1_a4a05758-9ad.done
#
#mformula = Cr12O16
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#_heterofam_nwchem_pspspin_1               up d -1.00 1 5 14 19 20 28
#_heterofam_nwchem_pspspin_2               down d -1.00 2 6 7 16 22 23
#
#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-Cr12O16_q0_m-1_5ca00514-aa7
#
#permdir pspw-pbe-Cr12O16_q0_m1_a4a05758-9ad
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr12O16 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr12O16_q0_m1_a4a05758-9ad

memory 2900 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 0.441210 -0.478940 -0.399440
Cr 0.399580 -0.473830 -0.484290
O 0.473620 -0.496850 -0.490450
O 0.383440 0.469960 0.486360
Cr 0.389450 0.488590 0.425220
Cr 0.428240 0.442520 -0.472680
Cr 0.441660 0.416740 0.427930
O 0.386940 0.426400 0.405860
O 0.468420 0.411800 0.483920
O 0.453610 0.479380 0.415140
O 0.411250 -0.453790 0.454220
O 0.401280 0.484280 -0.429050
O 0.430650 -0.432190 -0.443720
Cr 0.475430 -0.469320 0.447770
O -0.497460 -0.470830 -0.401380
Cr -0.400950 0.477210 0.442870
O -0.459230 -0.491350 0.443580
O -0.497220 -0.417190 0.477060
Cr 0.494260 -0.436980 -0.460720
Cr -0.434240 -0.439830 0.475470
O -0.374310 -0.471810 0.473300
Cr -0.361270 0.489790 -0.478510
Cr -0.436150 -0.489200 -0.415850
O -0.411510 0.454420 -0.495990
O -0.372010 -0.497240 -0.423340
O -0.440720 -0.443610 -0.462840
O -0.314940 0.466660 -0.492820
Cr -0.479040 0.455200 0.492340
end


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

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 5 14 19 20 28
   pspspin down d -1.00 2 6 7 16 22 23
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr12O16_q0_m1_a4a05758-9ad

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-753.nw NWChem Job #753 curdir=/pspw-pbe-Cr12O16_q0_m-1_5ca00514-aa7 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 763 ########################