HeteroFAM solid_queue entry:673

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

#########################  START NWCHEM INPUT DECK - NWJOB 673 ########################
#
# NWChemJobId: 6a43fab0a788b588f23e6c66
#
#nwchem_input  Ni8O9_q0_m1_7899ab0f-f37.nw
#nwchem_output Ni8O9_q0_m1_7899ab0f-f37.out00
#nwchem_done   Ni8O9_q0_m1_7899ab0f-f37.done
#
#mformula = Ni8O9
#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-Ni8O9_q0_m-1_76a829a3-823
#
#permdir pspw-pbe-Ni8O9_q0_m1_7899ab0f-f37
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni8O9 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni8O9_q0_m1_7899ab0f-f37

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 0.442210 -0.474200 -0.473950
Ni -0.476680 -0.454440 0.461240
Ni 0.479050 -0.385270 -0.483250
Ni -0.439250 0.460610 0.464700
Ni 0.473140 0.472890 0.455830
Ni -0.453980 0.493100 -0.453730
Ni 0.457750 0.443480 -0.450910
Ni -0.484090 0.400950 -0.484780
O 0.461230 -0.467210 0.464280
O -0.429640 -0.481330 0.493730
O 0.486960 0.495140 -0.434750
O -0.476910 -0.399790 0.487320
O 0.429200 0.460140 0.497960
O 0.438710 -0.412990 -0.458020
O -0.435820 0.433800 -0.469000
O -0.477540 0.495850 0.424840
O -0.494330 0.419270 0.458480
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 1 2 7 8
   pspspin down d -1.00 3 4 5 6
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni8O9_q0_m1_7899ab0f-f37

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-943.nw NWChem Job #943 curdir=/pspw-pbe-Ni8O9_q0_m-1_76a829a3-823 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 673 ########################