HeteroFAM solid_queue entry:793

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

#########################  START NWCHEM INPUT DECK - NWJOB 793 ########################
#
# NWChemJobId: 6a5570774defc95e5aec6c4c
#
#nwchem_input  Ni12O12_q0_m1_d80f32b4-006.nw
#nwchem_output Ni12O12_q0_m1_d80f32b4-006.out00
#nwchem_done   Ni12O12_q0_m1_d80f32b4-006.done
#
#mformula = Ni12O12
#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 6 14 15 16 23
#_heterofam_nwchem_pspspin_2               down d -1.00 1 4 5 7 13 17
#
#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-Ni12O12_q0_m-1_3258890e-ff6
#
#permdir pspw-pbe-Ni12O12_q0_m1_d80f32b4-006
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni12O12 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni12O12_q0_m1_d80f32b4-006

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 0.495370 0.469450 -0.402080
O 0.418430 0.474720 0.492320
Ni 0.441240 0.442830 -0.462240
Ni -0.448470 0.440230 0.485830
Ni 0.468400 0.462960 0.455630
Ni -0.487480 0.400150 -0.445250
Ni -0.427970 0.473470 -0.436280
O -0.428160 0.414320 -0.454720
O 0.488160 0.417690 0.495680
O 0.463790 0.418690 -0.408950
O -0.421750 -0.499300 -0.497880
O -0.467910 -0.481490 -0.411390
Ni 0.418940 -0.463660 0.470750
Ni -0.444770 -0.447800 -0.463780
Ni 0.479700 -0.461840 -0.441170
Ni 0.478490 -0.451750 0.399670
Ni 0.483230 -0.400660 0.482460
O 0.443980 -0.431860 -0.477320
O -0.462770 -0.448070 0.398820
O 0.442750 -0.497710 0.416230
O 0.446420 -0.411690 0.432460
O -0.456540 -0.417860 0.483880
Ni -0.449920 -0.472560 0.451910
O -0.473160 0.471750 0.435410
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 3 6 14 15 16 23
   pspspin down d -1.00 1 4 5 7 13 17
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni12O12_q0_m1_d80f32b4-006

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-758.nw NWChem Job #758 curdir=/pspw-pbe-Ni12O12_q0_m-1_3258890e-ff6 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 793 ########################