HeteroFAM solid_queue entry:669

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

#########################  START NWCHEM INPUT DECK - NWJOB 669 ########################
#
# NWChemJobId: 6a43fa07b387ca5159658896
#
#nwchem_input  Ni7O10_q0_m3_44c61f85-72b.nw
#nwchem_output Ni7O10_q0_m3_44c61f85-72b.out00
#nwchem_done   Ni7O10_q0_m3_44c61f85-72b.done
#
#mformula = Ni7O10
#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-Ni7O10_q0_m-1_b9244e22-124
#
#permdir pspw-pbe-Ni7O10_q0_m3_44c61f85-72b
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni7O10 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni7O10_q0_m3_44c61f85-72b

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 0.436180 -0.481960 -0.466940
Ni 0.464560 0.496720 0.451120
Ni -0.492250 0.489040 -0.429890
Ni 0.463260 0.433380 -0.481520
O -0.475590 0.434590 -0.453400
O 0.458790 -0.447840 0.485460
O 0.448870 0.469880 -0.428440
O 0.421210 0.476760 0.489650
O 0.482700 -0.453790 -0.433490
O 0.497580 0.444290 0.464240
Ni -0.449930 -0.470350 0.433560
Ni -0.485450 -0.439640 -0.485630
Ni -0.450330 0.461000 0.496280
O -0.418250 0.482260 0.450820
O -0.453890 -0.421770 0.466770
O -0.446800 -0.487180 -0.464710
O 0.499320 -0.485380 0.406120
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 12 13
   pspspin down d -1.00 1 3 4 11
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni7O10_q0_m3_44c61f85-72b

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-906.nw NWChem Job #906 curdir=/pspw-pbe-Ni7O10_q0_m-1_b9244e22-124 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 669 ########################