HeteroFAM solid_queue entry:679

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

#########################  START NWCHEM INPUT DECK - NWJOB 679 ########################
#
# NWChemJobId: 6a43fbe637b46c6f2358274e
#
#nwchem_input  Ni9O11_q0_m3_6afc5165-023.nw
#nwchem_output Ni9O11_q0_m3_6afc5165-023.out00
#nwchem_done   Ni9O11_q0_m3_6afc5165-023.done
#
#mformula = Ni9O11
#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-Ni9O11_q0_m-1_4ea524c9-524
#
#permdir pspw-pbe-Ni9O11_q0_m3_6afc5165-023
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni9O11 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni9O11_q0_m3_6afc5165-023

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 0.477480 -0.406820 0.433460
O 0.478590 -0.466730 0.425120
O -0.468210 -0.410420 0.470310
Ni 0.487600 -0.397170 -0.484510
Ni 0.429990 -0.479920 -0.467530
O 0.448560 -0.373780 0.474290
O 0.477580 -0.443250 -0.447930
Ni -0.467260 -0.469980 0.458170
Ni -0.488070 -0.499040 -0.436940
O -0.447720 -0.496940 -0.489340
O 0.428620 0.469740 0.493820
O 0.447660 0.478980 -0.422370
Ni -0.434540 0.450500 0.476260
Ni -0.457140 0.399980 -0.466830
O -0.404590 0.409750 -0.491280
O -0.459790 0.476690 0.428930
O -0.486610 0.433360 -0.426480
Ni 0.474880 0.469720 0.449060
Ni 0.464590 0.439100 -0.465010
O 0.498380 0.416210 0.488790
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 8 9 18 19
   pspspin down d -1.00 1 4 5 13 14
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni9O11_q0_m3_6afc5165-023

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-541.nw NWChem Job #541 curdir=/pspw-pbe-Ni9O11_q0_m-1_4ea524c9-524 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 679 ########################