HeteroFAM solid_queue entry:792

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

#########################  START NWCHEM INPUT DECK - NWJOB 792 ########################
#
# NWChemJobId: 6a55705d5aeb7a81818d1577
#
#nwchem_input  Ni12O11_q0_m5_bbbe6dff-286.nw
#nwchem_output Ni12O11_q0_m5_bbbe6dff-286.out00
#nwchem_done   Ni12O11_q0_m5_bbbe6dff-286.done
#
#mformula = Ni12O11
#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 3 4 5 14 16
#_heterofam_nwchem_pspspin_2               down d -1.00 1 2 12 13 15 17 18
#
#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-Ni12O11_q0_m-1_198adb43-56d
#
#permdir pspw-pbe-Ni12O11_q0_m5_bbbe6dff-286
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni12O11 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Ni12O11_q0_m5_bbbe6dff-286

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 0.457080 -0.452710 0.437410
Ni -0.434830 0.455460 0.385980
Ni -0.481490 -0.403130 0.484950
Ni 0.442600 -0.435470 -0.440320
Ni -0.434690 -0.475100 0.456110
O 0.443880 0.487420 0.456070
O -0.433060 -0.436220 -0.487840
O -0.481740 -0.436810 0.429650
O -0.484700 0.434050 0.395780
O -0.404420 0.495460 0.408730
O 0.457360 -0.423130 0.498090
Ni -0.461910 -0.452350 -0.438040
Ni 0.484520 0.408510 -0.442760
Ni 0.490490 0.438330 0.453220
Ni 0.414950 0.456350 -0.493560
Ni 0.470910 0.485730 -0.402620
Ni -0.455650 0.466840 -0.451220
Ni 0.482970 -0.487830 -0.492470
O 0.457130 0.408140 -0.496530
O 0.428690 -0.498700 -0.448690
O 0.491630 -0.452510 -0.399370
O -0.466570 0.476430 0.488810
O -0.483130 0.441230 -0.401390
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 3 4 5 14 16
   pspspin down d -1.00 1 2 12 13 15 17 18
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni12O11_q0_m5_bbbe6dff-286

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-604.nw NWChem Job #604 curdir=/pspw-pbe-Ni12O11_q0_m-1_198adb43-56d :label

#########################  END   NWCHEM INPUT DECK - NWJOB 792 ########################