HeteroFAM solid_queue entry:615

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

#########################  START NWCHEM INPUT DECK - NWJOB 615 ########################
#
# NWChemJobId: 6a3595d077e8dfc744d96414
#
#nwchem_input  Ni5O4_q0_m3_426807a9-ac2.nw
#nwchem_output Ni5O4_q0_m3_426807a9-ac2.out00
#nwchem_done   Ni5O4_q0_m3_426807a9-ac2.done
#
#mformula = Ni5O4
#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-Ni5O4_q0_m-1_cd4924d2-edf
#
#permdir pspw-pbe-Ni5O4_q0_m3_426807a9-ac2
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni5O4 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni5O4_q0_m3_426807a9-ac2

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 -0.462110 0.488960 0.448020
O -0.430910 0.469320 0.494590
Ni -0.452550 -0.487560 -0.469750
O -0.498940 -0.446690 -0.455700
Ni 0.461880 0.465960 0.476810
Ni 0.486160 -0.453890 0.484520
O 0.482020 -0.490160 0.434400
Ni 0.466610 -0.497040 -0.445750
O 0.447840 0.451090 -0.467140
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 3 5 6
   pspspin down d -1.00 1 8
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni5O4_q0_m3_426807a9-ac2

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-626.nw NWChem Job #626 curdir=/pspw-pbe-Ni5O4_q0_m-1_cd4924d2-edf :label

#########################  END   NWCHEM INPUT DECK - NWJOB 615 ########################