HeteroFAM solid_queue entry:814

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

#########################  START NWCHEM INPUT DECK - NWJOB 814 ########################
#
# NWChemJobId: 6a73e6f921621720d273f9b2
#
#nwchem_input  Cr13O20_q0_m5_84af176b-b5e.nw
#nwchem_output Cr13O20_q0_m5_84af176b-b5e.out00
#nwchem_done   Cr13O20_q0_m5_84af176b-b5e.done
#
#mformula = Cr13O20
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#
#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-Cr13O20_q0_m-1_4a9f225b-d08
#
#permdir pspw-pbe-Cr13O20_q0_m5_84af176b-b5e
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr13O20 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Cr13O20_q0_m5_84af176b-b5e

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 -0.416050 0.444120 0.497670
O -0.405460 -0.492010 -0.497960
O -0.406900 -0.499950 0.391610
O -0.387260 0.415010 0.450870
Cr 0.477310 0.469590 -0.467850
Cr -0.418970 0.436360 0.402380
Cr -0.443310 -0.476890 0.447650
O -0.460010 0.452410 -0.456400
O -0.433010 -0.484970 -0.384450
O 0.442020 0.434640 -0.425100
Cr -0.449330 -0.481720 -0.448690
Cr -0.485520 -0.472290 -0.363670
O 0.486210 -0.481750 -0.421280
Cr 0.475780 -0.416060 -0.423870
O 0.484360 -0.420910 -0.360730
O -0.461610 -0.413290 -0.444310
O -0.438210 -0.412150 0.452410
O -0.474300 0.444820 0.367050
O -0.458790 0.457670 0.449250
Cr 0.482000 0.465340 0.422000
O 0.460600 0.433180 0.476410
Cr -0.458330 -0.494530 0.355000
Cr 0.400180 0.452570 0.471600
O 0.365810 0.425680 -0.481930
Cr 0.389990 0.454750 -0.437860
O -0.494690 -0.474210 0.402530
O 0.423470 0.496600 0.430930
Cr 0.440890 -0.454020 0.473570
Cr -0.478460 -0.405450 0.495380
O -0.492040 -0.473320 0.493370
O 0.358930 0.475560 -0.399300
O 0.459910 -0.401790 -0.487200
O 0.414810 0.497010 -0.479050
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr13O20_q0_m5_84af176b-b5e

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-138.nw NWChem Job #138 curdir=/pspw-pbe-Cr13O20_q0_m-1_4a9f225b-d08 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 814 ########################