HeteroFAM solid_queue entry:674

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

#########################  START NWCHEM INPUT DECK - NWJOB 674 ########################
#
# NWChemJobId: 6a43fac8c16018ea4e8e0271
#
#nwchem_input  Ni8O10_q0_m1_893ce399-292.nw
#nwchem_output Ni8O10_q0_m1_893ce399-292.out00
#nwchem_done   Ni8O10_q0_m1_893ce399-292.done
#
#mformula = Ni8O10
#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-Ni8O10_q0_m-1_7c69ef6f-5ad
#
#permdir pspw-pbe-Ni8O10_q0_m1_893ce399-292
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni8O10 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni8O10_q0_m1_893ce399-292

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 0.473740 -0.425670 -0.474190
Ni -0.477070 -0.488600 -0.439440
Ni 0.438090 0.492590 -0.449880
Ni -0.492360 0.432850 -0.477200
O 0.472140 -0.460260 -0.419320
O -0.460210 -0.434680 -0.465090
O -0.446380 0.475130 -0.478610
O 0.491130 0.458180 -0.424810
Ni -0.452080 -0.442380 0.474100
Ni -0.446610 0.470520 0.454860
Ni 0.472500 0.427120 0.439990
Ni 0.460070 -0.487140 0.464790
O -0.415820 -0.478070 0.443380
O 0.447110 0.456000 0.493010
O 0.423250 -0.461370 -0.494800
O 0.489360 -0.430830 0.461000
O 0.495020 0.485380 0.423190
O -0.471870 0.411230 0.469030
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 3 4 9 10
   pspspin down d -1.00 1 2 11 12
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni8O10_q0_m1_893ce399-292

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-548.nw NWChem Job #548 curdir=/pspw-pbe-Ni8O10_q0_m-1_7c69ef6f-5ad :label

#########################  END   NWCHEM INPUT DECK - NWJOB 674 ########################