HeteroFAM solid_queue entry:795

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

#########################  START NWCHEM INPUT DECK - NWJOB 795 ########################
#
# NWChemJobId: 6a5570aba0c1cbdf904bf561
#
#nwchem_input  Ni12O14_q0_m1_5acacb25-0e7.nw
#nwchem_output Ni12O14_q0_m1_5acacb25-0e7.out00
#nwchem_done   Ni12O14_q0_m1_5acacb25-0e7.done
#
#mformula = Ni12O14
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#_heterofam_nwchem_pspspin_1               up d -1.00 1 2 4 15 16 17
#_heterofam_nwchem_pspspin_2               down d -1.00 3 5 6 12 13 14
#
#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-Ni12O14_q0_m-1_e8488574-1bb
#
#permdir pspw-pbe-Ni12O14_q0_m1_5acacb25-0e7
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni12O14 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni12O14_q0_m1_5acacb25-0e7

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

Ni 0.484910 -0.389330 0.460370
Ni -0.435340 -0.492420 -0.413100
Ni 0.427740 -0.453250 0.499750
Ni 0.472580 0.479270 -0.447480
Ni -0.416130 -0.463010 0.484000
Ni -0.485070 -0.434800 -0.465630
O -0.495550 -0.479760 -0.415320
O -0.419010 -0.452770 -0.454690
O 0.457470 -0.400990 -0.483990
O -0.459140 -0.418150 0.469720
O -0.410330 0.456020 -0.396780
Ni -0.451820 0.423320 -0.424330
Ni -0.489030 -0.472420 0.432780
Ni 0.424740 -0.466660 0.404220
Ni -0.460100 0.437200 0.465350
Ni 0.479600 0.398780 -0.479510
Ni 0.443960 0.462710 0.460800
O 0.467680 -0.421070 0.410100
O 0.482540 -0.486770 -0.499260
O 0.487890 0.426750 -0.416790
O 0.481810 0.414170 0.456970
O 0.399940 -0.491170 0.458840
O -0.452850 0.403550 -0.481490
O -0.436110 0.490710 0.447740
O 0.432490 0.445310 -0.479870
O 0.467130 0.484770 0.407620
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 2 4 15 16 17
   pspspin down d -1.00 3 5 6 12 13 14
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni12O14_q0_m1_5acacb25-0e7

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-396.nw NWChem Job #396 curdir=/pspw-pbe-Ni12O14_q0_m-1_e8488574-1bb :label

#########################  END   NWCHEM INPUT DECK - NWJOB 795 ########################