HeteroFAM solid_queue entry:794

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

#########################  START NWCHEM INPUT DECK - NWJOB 794 ########################
#
# NWChemJobId: 6a5570932b11e770ec7b026e
#
#nwchem_input  Ni12O13_q0_m1_f761d496-945.nw
#nwchem_output Ni12O13_q0_m1_f761d496-945.out00
#nwchem_done   Ni12O13_q0_m1_f761d496-945.done
#
#mformula = Ni12O13
#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 2 4 5 6 8 9
#_heterofam_nwchem_pspspin_2               down d -1.00 1 3 7 10 11 12
#
#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-Ni12O13_q0_m-1_7b0dec86-c07
#
#permdir pspw-pbe-Ni12O13_q0_m1_f761d496-945
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni12O13 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni12O13_q0_m1_f761d496-945

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 -0.458570 0.468980 0.410160
Ni -0.394050 0.475940 0.493360
Ni 0.461080 0.444020 -0.448920
Ni -0.440140 0.494910 -0.426530
Ni 0.474870 -0.452420 -0.411870
Ni 0.432890 0.461110 0.472720
Ni 0.435320 -0.424990 0.494220
Ni 0.483130 -0.459730 0.415220
Ni -0.481410 -0.471490 -0.497770
Ni 0.406710 -0.490070 -0.454530
Ni -0.425690 -0.453780 0.421760
Ni -0.477020 0.427040 0.484670
O -0.463680 -0.473960 0.379430
O 0.490370 -0.422640 0.466350
O -0.480660 0.464540 -0.462780
O 0.490000 0.484060 0.448270
O 0.448210 0.489220 -0.408600
O 0.466230 0.408660 -0.499590
O -0.388590 0.470550 -0.445160
O -0.467530 -0.450370 -0.434780
O -0.418340 -0.467860 0.479260
O 0.423430 -0.431120 -0.443740
O -0.423710 0.438130 0.453150
O 0.402010 0.450960 -0.467110
O 0.405130 -0.479680 0.482830
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 2 4 5 6 8 9
   pspspin down d -1.00 1 3 7 10 11 12
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni12O13_q0_m1_f761d496-945

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-749.nw NWChem Job #749 curdir=/pspw-pbe-Ni12O13_q0_m-1_7b0dec86-c07 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 794 ########################