HeteroFAM solid_queue entry:789

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

#########################  START NWCHEM INPUT DECK - NWJOB 789 ########################
#
# NWChemJobId: 6a556fe23b41b4571eaec4d0
#
#nwchem_input  Ni11O13_q0_m3_46703982-cc2.nw
#nwchem_output Ni11O13_q0_m3_46703982-cc2.out00
#nwchem_done   Ni11O13_q0_m3_46703982-cc2.done
#
#mformula = Ni11O13
#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 2 3 16 20
#_heterofam_nwchem_pspspin_2               down d -1.00 4 5 11 14 15 19
#
#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-Ni11O13_q0_m-1_372d4e57-b76
#
#permdir pspw-pbe-Ni11O13_q0_m3_46703982-cc2
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni11O13 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni11O13_q0_m3_46703982-cc2

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 -0.441760 -0.479450 -0.418730
Ni -0.497190 0.395590 -0.494590
Ni 0.450640 -0.477410 -0.431250
Ni 0.423710 -0.444880 0.485240
Ni -0.457990 0.414220 -0.412170
O -0.428330 0.459780 -0.428970
O -0.495140 0.379810 -0.436140
O 0.467300 0.498220 -0.487950
O 0.464970 0.417380 0.462910
O 0.420450 -0.424270 -0.455730
Ni 0.432920 0.471820 0.462840
O 0.389360 -0.487090 0.459780
O -0.448480 0.419980 0.475950
Ni 0.479590 -0.397810 -0.464200
Ni -0.419950 0.473050 -0.494530
Ni -0.477160 -0.463510 -0.497180
O -0.493320 -0.443900 -0.425700
O -0.416360 -0.463970 -0.474690
Ni -0.487320 0.454180 0.442220
Ni -0.493250 -0.454870 0.418390
O 0.473140 0.489380 0.413080
O -0.452220 -0.495930 0.451790
O -0.476330 -0.421600 0.375870
O 0.482740 -0.418720 0.473770
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 2 3 16 20
   pspspin down d -1.00 4 5 11 14 15 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni11O13_q0_m3_46703982-cc2

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-920.nw NWChem Job #920 curdir=/pspw-pbe-Ni11O13_q0_m-1_372d4e57-b76 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 789 ########################