HeteroFAM solid_queue entry:797

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

#########################  START NWCHEM INPUT DECK - NWJOB 797 ########################
#
# NWChemJobId: 6a5570f44cbd69c9b3d5cced
#
#nwchem_input  Ni13O12_q0_m3_7c9d0046-1a1.nw
#nwchem_output Ni13O12_q0_m3_7c9d0046-1a1.out00
#nwchem_done   Ni13O12_q0_m3_7c9d0046-1a1.done
#
#mformula = Ni13O12
#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 4 7 9 13 19
#_heterofam_nwchem_pspspin_2               down d -1.00 2 3 8 14 20 21 22
#
#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-Ni13O12_q0_m-1_a825c9cf-3b0
#
#permdir pspw-pbe-Ni13O12_q0_m3_7c9d0046-1a1
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni13O12 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni13O12_q0_m3_7c9d0046-1a1

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 -0.410010 -0.497070 -0.432250
Ni -0.488340 -0.429980 -0.436960
Ni -0.416770 -0.449980 -0.495990
Ni -0.410170 0.464590 0.490790
O -0.373770 -0.491130 -0.485730
O -0.459170 -0.407730 -0.488760
Ni -0.462350 0.465580 0.421420
Ni 0.428270 -0.410590 0.450870
Ni -0.490510 -0.432530 0.465940
O -0.447520 0.423040 0.464070
O 0.467020 -0.448990 0.426140
O 0.484080 0.462000 0.391150
Ni 0.415760 -0.456340 -0.473720
Ni -0.498670 0.484410 -0.421080
O -0.454090 -0.470000 -0.400130
O -0.445010 0.450620 -0.452000
O 0.470940 0.430810 -0.443000
O 0.459940 -0.466970 -0.434010
Ni 0.476030 0.405050 0.415130
Ni -0.488510 0.425680 -0.488980
Ni 0.422860 0.444870 -0.480690
Ni 0.450930 0.489920 0.442520
O 0.403310 -0.401380 -0.496890
O 0.460830 0.420140 0.473370
O 0.404900 0.496000 0.488790
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 1 4 7 9 13 19
   pspspin down d -1.00 2 3 8 14 20 21 22
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni13O12_q0_m3_7c9d0046-1a1

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-380.nw NWChem Job #380 curdir=/pspw-pbe-Ni13O12_q0_m-1_a825c9cf-3b0 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 797 ########################