HeteroFAM solid_queue entry:616

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

#########################  START NWCHEM INPUT DECK - NWJOB 616 ########################
#
# NWChemJobId: 6a359603360a99e300295514
#
#nwchem_input  Ni5O5_q0_m3_274e6210-a1e.nw
#nwchem_output Ni5O5_q0_m3_274e6210-a1e.out00
#nwchem_done   Ni5O5_q0_m3_274e6210-a1e.done
#
#mformula = Ni5O5
#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-Ni5O5_q0_m-1_b37ee408-200
#
#permdir pspw-pbe-Ni5O5_q0_m3_274e6210-a1e
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni5O5 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni5O5_q0_m3_274e6210-a1e

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

O -0.474760 -0.462070 0.480670
Ni 0.452040 -0.457470 -0.492460
Ni -0.469170 -0.469890 -0.453530
Ni -0.441360 0.480130 0.477260
O -0.443530 0.470380 -0.458500
O 0.469960 -0.493190 -0.447050
Ni 0.481250 -0.497530 0.443790
O -0.497340 0.448180 0.465270
O 0.428250 -0.469360 0.454710
Ni 0.494660 0.450830 -0.470160
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 3 4 10
   pspspin down d -1.00 2 7
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni5O5_q0_m3_274e6210-a1e

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-5.nw NWChem Job #5 curdir=/pspw-pbe-Ni5O5_q0_m-1_b37ee408-200 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 616 ########################