HeteroFAM solid_queue entry:796

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

#########################  START NWCHEM INPUT DECK - NWJOB 796 ########################
#
# NWChemJobId: 6a5570dd56c97cb96ec0a33a
#
#nwchem_input  Ni12O16_q0_m5_ed9f0e12-f46.nw
#nwchem_output Ni12O16_q0_m5_ed9f0e12-f46.out00
#nwchem_done   Ni12O16_q0_m5_ed9f0e12-f46.done
#
#mformula = Ni12O16
#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 3 4 5 15
#_heterofam_nwchem_pspspin_2               down d -1.00 2 6 16 17 18 19 20
#
#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-Ni12O16_q0_m-1_e9d06cb1-909
#
#permdir pspw-pbe-Ni12O16_q0_m5_ed9f0e12-f46
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni12O16 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Ni12O16_q0_m5_ed9f0e12-f46

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 -0.465260 -0.451780 -0.491720
Ni -0.452890 -0.476140 0.426360
Ni -0.497820 0.452760 0.489890
Ni -0.397730 0.482560 -0.493110
Ni 0.472360 0.474480 0.406710
Ni 0.468170 -0.437300 0.430340
O -0.409390 -0.473470 0.468520
O -0.374270 0.465650 -0.441300
O -0.499420 -0.469300 0.387500
O -0.466890 0.464590 0.430980
O -0.475500 -0.421070 0.450500
O -0.454810 0.483560 -0.469980
O -0.476670 0.395350 -0.493300
O -0.450220 0.408230 -0.398730
Ni -0.493480 -0.456890 -0.395390
Ni -0.489780 0.395170 -0.437900
Ni 0.415040 0.486810 0.474780
Ni -0.429620 0.464930 -0.411210
Ni 0.381790 -0.432490 0.452400
Ni 0.441640 -0.438840 -0.476300
O 0.444940 0.438400 0.453420
O 0.382810 -0.470280 -0.494830
O 0.471690 -0.488100 0.491140
O 0.496840 -0.427930 -0.442700
O 0.418190 -0.474320 0.415790
O 0.457270 0.395590 -0.424790
O 0.436590 -0.400980 0.468410
O -0.453560 -0.489180 -0.375490
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 3 4 5 15
   pspspin down d -1.00 2 6 16 17 18 19 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni12O16_q0_m5_ed9f0e12-f46

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-190.nw NWChem Job #190 curdir=/pspw-pbe-Ni12O16_q0_m-1_e9d06cb1-909 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 796 ########################