HeteroFAM solid_queue entry:668

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

#########################  START NWCHEM INPUT DECK - NWJOB 668 ########################
#
# NWChemJobId: 6a43f970e81aaf9d899be003
#
#nwchem_input  Ni7O8_q0_m3_434cb4bf-5ab.nw
#nwchem_output Ni7O8_q0_m3_434cb4bf-5ab.out00
#nwchem_done   Ni7O8_q0_m3_434cb4bf-5ab.done
#
#mformula = Ni7O8
#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-Ni7O8_q0_m-1_ed5fb911-1d5
#
#permdir pspw-pbe-Ni7O8_q0_m3_434cb4bf-5ab
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni7O8 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni7O8_q0_m3_434cb4bf-5ab

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 0.460960 -0.452920 0.448100
Ni 0.474040 -0.411090 -0.480470
Ni 0.452370 -0.485200 -0.435000
O 0.491990 -0.429940 -0.426740
O -0.498670 0.476450 -0.417680
O 0.480590 -0.471170 -0.497080
O 0.447940 -0.399350 0.467620
Ni -0.463690 -0.475300 -0.451630
Ni -0.499710 0.403340 0.450130
Ni -0.479860 0.439200 -0.461620
Ni -0.430700 0.469480 0.459450
O 0.488140 0.400440 -0.495630
O -0.432850 0.476470 -0.481610
O 0.467510 -0.470490 0.397400
O -0.458060 0.430070 0.424750
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 11
   pspspin down d -1.00 3 8 9
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni7O8_q0_m3_434cb4bf-5ab

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-838.nw NWChem Job #838 curdir=/pspw-pbe-Ni7O8_q0_m-1_ed5fb911-1d5 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 668 ########################