HeteroFAM solid_queue entry:677

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

#########################  START NWCHEM INPUT DECK - NWJOB 677 ########################
#
# NWChemJobId: 6a43fba3515aeeca9924806b
#
#nwchem_input  Ni9O9_q0_m3_29f7f390-2f4.nw
#nwchem_output Ni9O9_q0_m3_29f7f390-2f4.out00
#nwchem_done   Ni9O9_q0_m3_29f7f390-2f4.done
#
#mformula = Ni9O9
#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-Ni9O9_q0_m-1_57f7896c-e64
#
#permdir pspw-pbe-Ni9O9_q0_m3_29f7f390-2f4
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni9O9 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni9O9_q0_m3_29f7f390-2f4

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 -0.460720 -0.474430 0.461620
Ni -0.491780 0.476820 -0.397770
O 0.488380 -0.464630 -0.422040
O 0.487420 0.443950 -0.449720
O -0.462590 0.460200 0.467300
O -0.458680 -0.430720 -0.494060
Ni -0.446460 -0.458550 -0.439620
Ni 0.482090 -0.421500 -0.471810
O 0.428280 -0.444510 -0.493750
Ni -0.446450 0.454510 -0.471560
O -0.429850 0.484640 -0.419470
O -0.494430 0.440860 0.364690
O 0.494110 -0.465870 0.417570
Ni 0.448550 0.497670 -0.467440
Ni 0.440410 -0.467520 0.449390
Ni 0.483230 0.427620 0.487520
Ni 0.497190 0.470240 0.411680
O 0.441310 0.471210 0.467450
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 3
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 2 10 14 15
   pspspin down d -1.00 7 8 16 17
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni9O9_q0_m3_29f7f390-2f4

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-591.nw NWChem Job #591 curdir=/pspw-pbe-Ni9O9_q0_m-1_57f7896c-e64 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 677 ########################