HeteroFAM solid_queue entry:788

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

#########################  START NWCHEM INPUT DECK - NWJOB 788 ########################
#
# NWChemJobId: 6a556fcdbb872b2fbc299d8f
#
#nwchem_input  Ni11O12_q0_m7_fd69e1d1-9b1.nw
#nwchem_output Ni11O12_q0_m7_fd69e1d1-9b1.out00
#nwchem_done   Ni11O12_q0_m7_fd69e1d1-9b1.done
#
#mformula = Ni11O12
#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 7 8 9 13 14 19
#_heterofam_nwchem_pspspin_2               down d -1.00 1 6 15 20
#_heterofam_magnetism_compact_down  base=1,15 stride=5 repeats=2
#
#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-Ni11O12_q0_m-1_7b5e3ec1-5cd
#
#permdir pspw-pbe-Ni11O12_q0_m7_fd69e1d1-9b1
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni11O12 charge=0 mult=7"
#machinejob:expert

echo

start pspw-pbe-Ni11O12_q0_m7_fd69e1d1-9b1

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 0.428900 -0.470510 -0.480240
Ni 0.454710 0.461130 0.461590
O 0.411260 0.470500 -0.489020
O 0.413410 -0.430590 0.472340
O 0.471370 0.498850 0.411930
Ni -0.468540 -0.440820 -0.498360
Ni 0.454850 -0.389450 -0.498730
Ni 0.460420 -0.442150 0.430120
Ni -0.466770 0.497370 0.424410
O 0.472870 -0.428260 -0.450370
O 0.494300 -0.498660 -0.499360
O -0.498510 -0.402280 0.458590
Ni 0.456270 0.438330 -0.455760
Ni -0.445210 0.454680 -0.417900
Ni -0.464400 0.403220 0.488820
O -0.422720 0.425860 -0.468950
O 0.474870 0.405730 0.492190
O 0.492210 0.460450 -0.408880
Ni -0.422720 0.479800 0.498460
Ni -0.497460 -0.481500 -0.433320
O -0.426210 -0.470080 0.462290
O -0.439810 0.444510 0.447400
O -0.433080 -0.486150 -0.447250
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 7
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 2 7 8 9 13 14 19
   pspspin down d -1.00 1 6 15 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni11O12_q0_m7_fd69e1d1-9b1

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-484.nw NWChem Job #484 curdir=/pspw-pbe-Ni11O12_q0_m-1_7b5e3ec1-5cd :label

#########################  END   NWCHEM INPUT DECK - NWJOB 788 ########################