HeteroFAM solid_queue entry:680

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

#########################  START NWCHEM INPUT DECK - NWJOB 680 ########################
#
# NWChemJobId: 6a43fbfe52278d3df81be054
#
#nwchem_input  Ni9O12_q0_m3_380c4b2d-cbf.nw
#nwchem_output Ni9O12_q0_m3_380c4b2d-cbf.out00
#nwchem_done   Ni9O12_q0_m3_380c4b2d-cbf.done
#
#mformula = Ni9O12
#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-Ni9O12_q0_m-1_bc7874ee-e04
#
#permdir pspw-pbe-Ni9O12_q0_m3_380c4b2d-cbf
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni9O12 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni9O12_q0_m3_380c4b2d-cbf

memory 1900 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 0.474980 0.463190 0.480840
O -0.412210 0.448360 0.484030
Ni -0.426240 0.400940 -0.491900
O -0.458000 0.386500 -0.449260
Ni 0.461180 -0.496800 -0.424650
Ni -0.493630 0.427370 -0.425070
O 0.497300 0.469540 -0.386130
O 0.424820 -0.458320 -0.455410
O 0.462390 0.451870 -0.458250
O 0.460590 -0.449460 -0.392860
Ni -0.424360 -0.411390 0.477600
Ni -0.446830 0.491630 0.458580
Ni -0.495980 -0.452610 0.426980
O -0.433420 -0.448520 0.434400
O 0.442570 -0.441790 0.422590
O -0.418200 -0.400630 -0.470790
O 0.499320 0.476880 0.419210
Ni 0.436250 0.494950 0.407610
Ni 0.434830 -0.458340 0.486050
O 0.414220 0.481530 0.466060
O -0.499580 -0.474910 0.490380
end


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

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 5 6 12 13
   pspspin down d -1.00 1 3 11 18 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni9O12_q0_m3_380c4b2d-cbf

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-1000.nw NWChem Job #1000 curdir=/pspw-pbe-Ni9O12_q0_m-1_bc7874ee-e04 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 680 ########################