HeteroFAM solid_queue entry:817

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

#########################  START NWCHEM INPUT DECK - NWJOB 817 ########################
#
# NWChemJobId: 6a74f84c17ba59a39d891089
#
#nwchem_input  Fe14O21_q0_m3_480b5a8b-d4b.nw
#nwchem_output Fe14O21_q0_m3_480b5a8b-d4b.out00
#nwchem_done   Fe14O21_q0_m3_480b5a8b-d4b.done
#
#mformula = Fe14O21
#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-Fe14O21_q0_m-1_b76af261-cae
#
#permdir pspw-pbe-Fe14O21_q0_m3_480b5a8b-d4b
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O21 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Fe14O21_q0_m3_480b5a8b-d4b

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

Fe -0.431790 0.413410 0.479230
Fe -0.471740 0.433490 0.393430
Fe -0.430010 -0.482330 0.410510
O 0.480510 0.359680 -0.455930
O -0.484770 -0.444910 0.408470
O -0.485810 0.399000 0.446810
Fe 0.480220 -0.485380 0.376670
O 0.433210 -0.456410 0.395360
O -0.420420 0.454770 0.427990
O -0.464910 0.488070 0.357000
O 0.469850 0.459840 0.408240
Fe -0.458480 0.361220 -0.441030
Fe 0.440680 0.404570 -0.445710
Fe 0.482430 0.453920 0.472810
O 0.432110 0.451460 -0.487730
O -0.445840 0.400630 -0.394610
O -0.416350 0.364510 -0.486280
O -0.467100 0.447750 -0.479860
O -0.409640 -0.449530 0.456900
O -0.422880 -0.425740 -0.449060
O 0.488680 -0.481660 0.491240
O 0.400540 -0.418240 0.468210
Fe -0.470300 0.453010 -0.415320
Fe -0.458760 -0.428920 -0.399810
O -0.486440 -0.484610 -0.409230
Fe 0.459510 -0.433160 0.451930
Fe -0.454680 -0.437850 0.498740
Fe 0.459250 -0.496490 -0.448000
Fe 0.385580 -0.407440 -0.474080
Fe 0.465740 -0.384860 -0.449130
O -0.498160 -0.381990 -0.398930
O 0.427270 -0.443040 -0.440470
O 0.465000 0.447260 -0.407010
O 0.496060 -0.394960 0.494560
O 0.411440 -0.355060 -0.455930
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 Fe14O21_q0_m3_480b5a8b-d4b

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-802.nw NWChem Job #802 curdir=/pspw-pbe-Fe14O21_q0_m-1_b76af261-cae :label

#########################  END   NWCHEM INPUT DECK - NWJOB 817 ########################