HeteroFAM solid_queue entry:675

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

#########################  START NWCHEM INPUT DECK - NWJOB 675 ########################
#
# NWChemJobId: 6a43faea0e93b6e744c12d32
#
#nwchem_input  Ni8O11_q0_m5_d9d19fe4-9d5.nw
#nwchem_output Ni8O11_q0_m5_d9d19fe4-9d5.out00
#nwchem_done   Ni8O11_q0_m5_d9d19fe4-9d5.done
#
#mformula = Ni8O11
#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-Ni8O11_q0_m-1_1cb5e42f-c54
#
#permdir pspw-pbe-Ni8O11_q0_m5_d9d19fe4-9d5
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni8O11 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Ni8O11_q0_m5_d9d19fe4-9d5

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 -0.473760 -0.454030 0.436810
Ni 0.423030 -0.455880 -0.426420
Ni 0.470060 0.470320 -0.453970
Ni 0.413260 -0.497510 0.490970
Ni -0.450330 -0.472490 -0.468330
Ni 0.472340 -0.430810 -0.496980
Ni -0.429350 0.451710 0.489520
Ni 0.495780 0.465240 0.456220
O -0.469600 0.466470 -0.466230
O 0.410390 0.483060 -0.442370
O -0.471290 0.414990 0.465380
O 0.465770 -0.477960 0.450980
O -0.453830 0.488170 0.430160
O 0.486540 -0.461970 -0.440860
O -0.467490 -0.423420 0.491850
O 0.448910 0.447380 0.490330
O 0.411750 -0.433840 -0.486630
O -0.384920 0.421320 0.470580
O -0.397270 0.499230 -0.491020
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 1 3 5
   pspspin down d -1.00 2 4 6 7 8
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni8O11_q0_m5_d9d19fe4-9d5

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-517.nw NWChem Job #517 curdir=/pspw-pbe-Ni8O11_q0_m-1_1cb5e42f-c54 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 675 ########################