HeteroFAM solid_queue entry:678

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

#########################  START NWCHEM INPUT DECK - NWJOB 678 ########################
#
# NWChemJobId: 6a43fbbe16858779705b9ac1
#
#nwchem_input  Ni9O10_q0_m3_3365a8b3-471.nw
#nwchem_output Ni9O10_q0_m3_3365a8b3-471.out00
#nwchem_done   Ni9O10_q0_m3_3365a8b3-471.done
#
#mformula = Ni9O10
#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-Ni9O10_q0_m-1_d2a29513-1b1
#
#permdir pspw-pbe-Ni9O10_q0_m3_3365a8b3-471
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni9O10 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni9O10_q0_m3_3365a8b3-471

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 -0.483420 -0.445840 0.435020
Ni 0.440020 -0.491130 0.414740
Ni -0.481720 0.468840 0.433830
Ni 0.458330 -0.451840 -0.493940
O -0.478240 -0.446510 -0.491170
O 0.452150 -0.436750 0.446160
O 0.430900 0.498870 -0.469150
O -0.499950 -0.492060 0.389170
O 0.457900 0.454180 0.443280
Ni -0.466870 -0.459310 -0.428910
Ni 0.465390 0.448340 -0.493060
Ni -0.457660 0.438370 -0.444870
Ni -0.433330 -0.495980 -0.499510
Ni 0.457520 0.488930 -0.413120
O 0.485280 -0.461970 -0.391420
O -0.433710 -0.489140 0.440030
O -0.426540 0.493370 -0.438040
O 0.481490 0.434520 -0.429360
O -0.467540 0.445130 0.490320
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 2 10 12 13
   pspspin down d -1.00 1 3 4 11 14
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni9O10_q0_m3_3365a8b3-471

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-745.nw NWChem Job #745 curdir=/pspw-pbe-Ni9O10_q0_m-1_d2a29513-1b1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 678 ########################