HeteroFAM solid_queue entry:815

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

#########################  START NWCHEM INPUT DECK - NWJOB 815 ########################
#
# NWChemJobId: 6a7415dc283c7b87b3f972fb
#
#nwchem_input  Fe13O20_q0_m3_a1407737-442.nw
#nwchem_output Fe13O20_q0_m3_a1407737-442.out00
#nwchem_done   Fe13O20_q0_m3_a1407737-442.done
#
#mformula = Fe13O20
#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-Fe13O20_q0_m-1_8ce04b90-1cd
#
#permdir pspw-pbe-Fe13O20_q0_m3_a1407737-442
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O20 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Fe13O20_q0_m3_a1407737-442

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 -0.497220 0.498190 -0.402310
Fe 0.398420 -0.465230 0.481500
O 0.440180 0.487420 -0.409080
O 0.423650 0.481420 0.495770
O 0.393410 -0.430090 -0.469980
Fe 0.454890 0.445130 -0.462440
O 0.436330 0.388620 -0.477570
O -0.480220 0.454110 -0.442820
O 0.425120 -0.462790 0.429230
Fe 0.453720 0.386710 0.462200
O -0.497880 0.351400 0.444880
Fe 0.459950 0.480480 0.434200
O 0.499800 0.436910 0.472490
O 0.431900 0.425750 0.419020
Fe -0.457380 0.396640 0.437720
O -0.447490 0.418330 0.379530
O -0.492850 0.499540 0.391300
Fe -0.493030 -0.407210 -0.390370
O 0.447260 -0.408790 -0.375860
Fe 0.427100 -0.448550 -0.420780
O 0.490820 -0.447120 -0.441830
Fe -0.412040 -0.444630 -0.412420
O -0.457210 -0.461310 -0.369580
Fe -0.462920 -0.424890 -0.487410
O -0.442190 -0.390660 -0.429390
O -0.417630 -0.472770 -0.467460
Fe -0.450670 0.476110 -0.498010
Fe -0.466630 -0.444540 0.421000
O -0.460000 -0.394930 0.458300
Fe -0.434360 0.474020 0.397550
O -0.412140 -0.470160 0.401600
O -0.415330 0.448610 0.455820
O -0.485350 -0.475720 0.475220
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 Fe13O20_q0_m3_a1407737-442

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-348.nw NWChem Job #348 curdir=/pspw-pbe-Fe13O20_q0_m-1_8ce04b90-1cd :label

#########################  END   NWCHEM INPUT DECK - NWJOB 815 ########################