HeteroFAM solid_queue entry:681

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

#########################  START NWCHEM INPUT DECK - NWJOB 681 ########################
#
# NWChemJobId: 6a43fc193f1344cfcef0fc22
#
#nwchem_input  Ni9O13_q0_m7_ef3eb6ee-4eb.nw
#nwchem_output Ni9O13_q0_m7_ef3eb6ee-4eb.out00
#nwchem_done   Ni9O13_q0_m7_ef3eb6ee-4eb.done
#
#mformula = Ni9O13
#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-Ni9O13_q0_m-1_bda2166c-5c8
#
#permdir pspw-pbe-Ni9O13_q0_m7_ef3eb6ee-4eb
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni9O13 charge=0 mult=7"
#machinejob:expert

echo

start pspw-pbe-Ni9O13_q0_m7_ef3eb6ee-4eb

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 -0.418520 0.442260 0.407580
Ni -0.480600 -0.422220 0.467850
Ni 0.436820 -0.444900 0.481160
Ni 0.464440 -0.486630 0.411490
Ni 0.440230 0.470000 -0.490790
Ni -0.457670 0.466870 0.442260
O 0.420010 -0.497180 0.451220
O 0.496510 0.453560 0.487010
O 0.417210 -0.470170 -0.466740
O -0.490920 0.481450 0.392890
O 0.467180 -0.428490 0.429360
Ni -0.462840 0.429940 -0.469990
Ni -0.415110 -0.497370 -0.487680
Ni -0.489410 0.489530 -0.408250
Ni 0.461010 -0.440260 -0.436320
O -0.415920 0.445170 0.484030
O -0.435850 0.478380 -0.433630
O 0.490540 0.429330 -0.419700
O -0.438900 -0.466690 0.465240
O 0.447460 0.434890 -0.433910
O 0.488220 -0.459700 -0.387370
O 0.476110 -0.407760 -0.485710
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 7
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 3 4 6 12 13 15
   pspspin down d -1.00 2 5 14
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni9O13_q0_m7_ef3eb6ee-4eb

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-73.nw NWChem Job #73 curdir=/pspw-pbe-Ni9O13_q0_m-1_bda2166c-5c8 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 681 ########################