HeteroFAM solid_queue entry:355

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

#########################  START NWCHEM INPUT DECK - NWJOB 355 ########################
#
# NWChemJobId: 69e999d4a218be55a7623af5
#
#nwchem_input  AlFe23O32_q0_m6_679e8fa4-b79.nw
#nwchem_output AlFe23O32_q0_m6_679e8fa4-b79.out00
#nwchem_done   AlFe23O32_q0_m6_679e8fa4-b79.done
#
#mformula = AlFe23O32
#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-AlFe23O32_q0_m0_679e8fa4-741
#
#permdir pspw-pbe-AlFe23O32_q0_m6_679e8fa4-b79
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 28:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=AlFe23O32 charge=0 mult=6"
#machinejob:expert

echo

start pspw-pbe-AlFe23O32_q0_m6_679e8fa4-b79

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     8.330000 0.000000 0.000000
     0.000000 8.330000 0.000000
     0.000000 0.000000 8.330000
end

Fe -0.500000 -0.500000 -0.500000
Fe -0.500000 -0.250000 -0.250000
Fe -0.250000 -0.250000 -0.500000
Fe -0.250000 -0.500000 -0.250000
Fe -0.500000 0.250000 0.250000
Fe 0.250000 0.250000 -0.500000
Fe 0.250000 -0.500000 0.250000
Fe -0.500000 0.000000 0.000000
Fe -0.250000 0.250000 0.000000
Fe -0.250000 0.000000 0.250000
Fe 0.250000 -0.250000 0.000000
Fe 0.250000 0.000000 -0.250000
Fe 0.000000 -0.500000 0.000000
Fe 0.000000 -0.250000 0.250000
Fe 0.000000 0.250000 -0.250000
Fe 0.000000 0.000000 -0.500000
Fe 0.125000 0.125000 0.125000
Fe -0.125000 0.375000 0.375000
Fe 0.375000 -0.125000 0.375000
Fe 0.375000 0.375000 -0.125000
Al -0.125000 -0.125000 -0.125000
Fe 0.125000 -0.375000 -0.375000
Fe -0.375000 0.125000 -0.375000
Fe -0.375000 -0.375000 0.125000
O 0.250000 0.250000 0.250000
O -0.250000 -0.500000 -0.500000
O 0.000000 0.000000 0.250000
O -0.500000 -0.250000 -0.500000
O 0.250000 0.000000 0.000000
O -0.500000 -0.500000 -0.250000
O 0.000000 0.250000 0.000000
O -0.250000 -0.250000 -0.250000
O 0.250000 -0.500000 -0.500000
O 0.000000 0.000000 -0.250000
O -0.500000 0.250000 -0.500000
O -0.250000 0.000000 0.000000
O -0.500000 -0.500000 0.250000
O 0.000000 -0.250000 0.000000
O 0.250000 -0.250000 -0.250000
O 0.000000 -0.500000 -0.250000
O -0.500000 0.250000 0.000000
O -0.500000 0.000000 0.250000
O 0.000000 -0.250000 -0.500000
O -0.250000 0.250000 0.250000
O 0.000000 -0.500000 0.250000
O -0.500000 -0.250000 0.000000
O -0.500000 0.000000 -0.250000
O 0.000000 0.250000 -0.500000
O -0.250000 0.250000 -0.250000
O 0.250000 -0.500000 0.000000
O -0.250000 0.000000 -0.500000
O 0.250000 -0.250000 0.250000
O -0.250000 -0.500000 0.000000
O 0.250000 0.000000 -0.500000
O -0.250000 -0.250000 0.250000
O 0.250000 0.250000 -0.250000
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 6
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 1 5 6 7 8 9 10 11 12 13 15 16
   pspspin down d -1.00 2 3 4 14 17 18 19 20 22 23 24
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename AlFe23O32_q0_m6_679e8fa4-b79

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-265.nw NWChem Job #265 curdir=/pspw-pbe-AlFe23O32_q0_m0_679e8fa4-741 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 355 ########################