HeteroFAM solid_queue entry:811

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

#########################  START NWCHEM INPUT DECK - NWJOB 811 ########################
#
# NWChemJobId: 6a738cc2d9e29b795fefe73d
#
#nwchem_input  Cr7O11_q0_m3_61fb8228-e9d.nw
#nwchem_output Cr7O11_q0_m3_61fb8228-e9d.out00
#nwchem_done   Cr7O11_q0_m3_61fb8228-e9d.done
#
#mformula = Cr7O11
#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-Cr7O11_q0_m-1_5143ec23-46c
#
#permdir pspw-pbe-Cr7O11_q0_m3_61fb8228-e9d
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr7O11 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr7O11_q0_m3_61fb8228-e9d

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

O -0.449800 -0.493560 -0.455170
Cr -0.484160 -0.444820 -0.484370
O -0.444290 -0.458710 0.463060
O -0.358500 0.494410 0.497750
Cr -0.412330 0.497660 0.495250
Cr -0.484800 0.494730 0.435840
O -0.449880 0.452570 0.473480
Cr -0.490350 0.455360 -0.472520
O -0.458920 0.405550 -0.434680
Cr 0.490980 0.381880 -0.429130
O 0.470690 -0.411050 -0.455390
O 0.458940 0.490370 0.408870
Cr 0.422440 -0.415990 -0.488910
O 0.389720 -0.464710 -0.496430
O 0.439980 -0.420340 0.453710
Cr 0.425860 -0.482210 0.452790
O 0.478700 -0.495890 0.493280
O 0.455720 0.414760 -0.457420
end


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

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr7O11_q0_m3_61fb8228-e9d

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-770.nw NWChem Job #770 curdir=/pspw-pbe-Cr7O11_q0_m-1_5143ec23-46c :label

#########################  END   NWCHEM INPUT DECK - NWJOB 811 ########################