HeteroFAM solid_queue entry:676

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

#########################  START NWCHEM INPUT DECK - NWJOB 676 ########################
#
# NWChemJobId: 6a43fb7f0d9fe434839ed27b
#
#nwchem_input  Ni9O8_q0_m3_8ac9bf58-67a.nw
#nwchem_output Ni9O8_q0_m3_8ac9bf58-67a.out00
#nwchem_done   Ni9O8_q0_m3_8ac9bf58-67a.done
#
#mformula = Ni9O8
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#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-Ni9O8_q0_m-1_55904f31-720
#
#permdir pspw-pbe-Ni9O8_q0_m3_8ac9bf58-67a
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni9O8 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni9O8_q0_m3_8ac9bf58-67a

memory 1900 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 -0.437550 0.474450 0.435670
Ni -0.474040 -0.447870 0.468290
Ni 0.466500 0.498400 0.432780
Ni 0.463340 -0.428380 -0.467190
O -0.476650 -0.482940 0.411310
O -0.475370 -0.418650 -0.472160
O 0.454290 -0.450820 0.471390
Ni 0.419870 -0.497060 -0.498500
Ni -0.448730 -0.470370 -0.449140
O -0.426750 -0.492290 0.492410
Ni 0.480960 0.432040 0.477650
Ni 0.466500 0.470540 -0.433510
Ni -0.448990 0.448940 -0.481120
O -0.461710 0.421880 0.462840
O -0.470850 0.473830 -0.428060
O 0.436190 0.442740 -0.484450
O 0.432980 -0.474430 -0.438190
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 2 3 9 11 12
   pspspin down d -1.00 1 4 8 13
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni9O8_q0_m3_8ac9bf58-67a

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-785.nw NWChem Job #785 curdir=/pspw-pbe-Ni9O8_q0_m-1_55904f31-720 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 676 ########################