HeteroFAM solid_queue entry:685

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

#########################  START NWCHEM INPUT DECK - NWJOB 685 ########################
#
# NWChemJobId: 6a43fc8cdc24107bfa63b66a
#
#nwchem_input  Ni10O12_q0_m1_54639606-753.nw
#nwchem_output Ni10O12_q0_m1_54639606-753.out00
#nwchem_done   Ni10O12_q0_m1_54639606-753.done
#
#mformula = Ni10O12
#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-Ni10O12_q0_m-1_7141300b-757
#
#permdir pspw-pbe-Ni10O12_q0_m1_54639606-753
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni10O12 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni10O12_q0_m1_54639606-753

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 0.483480 0.427680 -0.468210
Ni 0.447590 -0.496630 -0.428710
O 0.433130 0.462340 -0.474430
O 0.412650 -0.454810 -0.452280
Ni -0.497180 -0.457860 0.365420
Ni 0.462030 0.490100 0.474260
Ni -0.487490 0.455900 0.415870
O 0.491420 0.426900 0.468520
O 0.455880 -0.445950 0.471620
O 0.488260 0.489180 0.370930
O -0.480800 -0.417890 0.399660
Ni -0.443090 0.440390 -0.414950
Ni -0.464280 -0.475510 -0.439230
Ni 0.465360 -0.433330 -0.469140
O 0.483220 -0.448400 -0.412380
O -0.473120 -0.426680 -0.481100
O -0.461790 0.400560 -0.462560
O 0.494570 0.463330 -0.415950
O -0.418720 0.484430 -0.455490
Ni -0.445800 0.452470 0.494430
Ni -0.480640 -0.436590 0.458470
O -0.464680 -0.499650 0.455230
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 5 6 21
   pspspin down d -1.00 7 12 13 14 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni10O12_q0_m1_54639606-753

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-543.nw NWChem Job #543 curdir=/pspw-pbe-Ni10O12_q0_m-1_7141300b-757 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 685 ########################