HeteroFAM solid_queue entry:683

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

#########################  START NWCHEM INPUT DECK - NWJOB 683 ########################
#
# NWChemJobId: 6a43fc5328c7128c8dd8ed8c
#
#nwchem_input  Ni10O10_q0_m5_ff786bf3-2b1.nw
#nwchem_output Ni10O10_q0_m5_ff786bf3-2b1.out00
#nwchem_done   Ni10O10_q0_m5_ff786bf3-2b1.done
#
#mformula = Ni10O10
#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-Ni10O10_q0_m-1_30800927-068
#
#permdir pspw-pbe-Ni10O10_q0_m5_ff786bf3-2b1
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni10O10 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Ni10O10_q0_m5_ff786bf3-2b1

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 -0.443770 0.429310 0.487530
Ni -0.469310 0.487570 0.407760
Ni 0.452070 -0.483370 0.437830
Ni -0.482840 0.444910 -0.436210
Ni 0.458350 0.436930 0.476490
Ni -0.424040 -0.487690 0.498140
Ni 0.463910 -0.489970 -0.384350
Ni 0.424750 -0.469120 -0.475300
Ni -0.484430 -0.421010 0.454800
Ni -0.498360 -0.433250 -0.460700
O 0.453440 -0.448860 -0.422010
O -0.446110 -0.430520 -0.495870
O -0.495710 -0.455200 0.404960
O -0.499100 0.411750 -0.487070
O -0.423570 0.473610 0.446690
O 0.418510 0.483850 0.486030
O 0.487970 0.459880 -0.385030
O 0.459950 -0.431200 0.486050
O -0.429060 0.465410 -0.459960
O 0.477370 0.456970 0.420240
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 2 4 8 10
   pspspin down d -1.00 1 3 5 6 7 9
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni10O10_q0_m5_ff786bf3-2b1

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-868.nw NWChem Job #868 curdir=/pspw-pbe-Ni10O10_q0_m-1_30800927-068 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 683 ########################