HeteroFAM solid_queue entry:671

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

#########################  START NWCHEM INPUT DECK - NWJOB 671 ########################
#
# NWChemJobId: 6a43fa718d72caa888e3c22a
#
#nwchem_input  Ni8O7_q0_m1_0b4f38f7-cee.nw
#nwchem_output Ni8O7_q0_m1_0b4f38f7-cee.out00
#nwchem_done   Ni8O7_q0_m1_0b4f38f7-cee.done
#
#mformula = Ni8O7
#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-Ni8O7_q0_m-1_2552c4bb-942
#
#permdir pspw-pbe-Ni8O7_q0_m1_0b4f38f7-cee
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni8O7 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni8O7_q0_m1_0b4f38f7-cee

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 -0.478540 0.443210 0.464240
O -0.492500 -0.427100 -0.460910
O -0.471720 0.498310 -0.414350
Ni -0.477160 0.447790 -0.453500
Ni -0.447510 -0.482110 0.455120
Ni -0.445100 -0.469020 -0.463070
O -0.436300 0.474980 -0.499190
Ni 0.471350 -0.483060 -0.443210
Ni 0.484300 -0.427540 0.482250
Ni 0.472060 -0.495900 0.431840
Ni 0.439300 0.455360 0.493930
O 0.459760 0.449160 -0.448250
O 0.466330 0.441380 0.436840
O 0.444510 -0.479430 0.490930
O -0.488770 -0.446020 0.427330
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 4 9 10
   pspspin down d -1.00 5 6 8 11
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni8O7_q0_m1_0b4f38f7-cee

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-858.nw NWChem Job #858 curdir=/pspw-pbe-Ni8O7_q0_m-1_2552c4bb-942 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 671 ########################