HeteroFAM solid_queue entry:619

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

#########################  START NWCHEM INPUT DECK - NWJOB 619 ########################
#
# NWChemJobId: 6a35965f0ebf5416ff476f43
#
#nwchem_input  Ni5O8_q0_m3_1869a001-5ef.nw
#nwchem_output Ni5O8_q0_m3_1869a001-5ef.out00
#nwchem_done   Ni5O8_q0_m3_1869a001-5ef.done
#
#mformula = Ni5O8
#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-Ni5O8_q0_m-1_e2096705-9d7
#
#permdir pspw-pbe-Ni5O8_q0_m3_1869a001-5ef
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni5O8 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni5O8_q0_m3_1869a001-5ef

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 0.467520 -0.495210 -0.449930
Ni -0.456610 -0.466800 -0.478290
O -0.479600 -0.481920 -0.424820
O 0.475730 0.446430 -0.435770
O -0.435380 -0.452780 0.467610
O -0.445890 0.473030 -0.496460
Ni -0.466880 0.499230 0.450390
Ni 0.499590 0.437220 -0.490670
Ni 0.456570 -0.487000 0.464660
O 0.492250 -0.467400 0.420970
O 0.425900 0.488090 -0.490230
O 0.478330 -0.449010 -0.488570
O 0.488450 0.456120 0.451120
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 7 9
   pspspin down d -1.00 1 8
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni5O8_q0_m3_1869a001-5ef

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-781.nw NWChem Job #781 curdir=/pspw-pbe-Ni5O8_q0_m-1_e2096705-9d7 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 619 ########################