HeteroFAM solid_queue entry:682

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

#########################  START NWCHEM INPUT DECK - NWJOB 682 ########################
#
# NWChemJobId: 6a43fc3d00e51d7a8156d29b
#
#nwchem_input  Ni10O9_q0_m5_6a1b4fed-05d.nw
#nwchem_output Ni10O9_q0_m5_6a1b4fed-05d.out00
#nwchem_done   Ni10O9_q0_m5_6a1b4fed-05d.done
#
#mformula = Ni10O9
#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-Ni10O9_q0_m-1_f160cf88-1ff
#
#permdir pspw-pbe-Ni10O9_q0_m5_6a1b4fed-05d
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni10O9 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Ni10O9_q0_m5_6a1b4fed-05d

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 -0.434110 -0.485590 0.489770
Ni 0.481670 -0.437210 0.490490
Ni -0.469300 -0.452750 0.417190
Ni 0.457020 0.498280 0.433990
O -0.484930 0.487680 0.402270
O -0.455490 -0.431090 0.477000
O 0.469090 -0.436540 0.430620
O 0.490620 -0.434740 -0.448190
O 0.433910 -0.480140 0.496680
Ni 0.437200 0.455160 -0.488810
Ni 0.489240 0.453060 -0.420020
Ni 0.443870 -0.475670 -0.437750
Ni -0.474440 0.444600 0.447570
Ni -0.467480 -0.476920 -0.435700
Ni -0.437790 0.450820 -0.462730
O -0.452580 0.467770 -0.407370
O 0.465180 0.436610 0.461210
O -0.421770 0.454120 0.480310
O 0.430100 0.462560 -0.426530
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 10 12 14 15
   pspspin down d -1.00 2 4 11 13
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni10O9_q0_m5_6a1b4fed-05d

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-103.nw NWChem Job #103 curdir=/pspw-pbe-Ni10O9_q0_m-1_f160cf88-1ff :label

#########################  END   NWCHEM INPUT DECK - NWJOB 682 ########################