HeteroFAM solid_queue entry:672

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

#########################  START NWCHEM INPUT DECK - NWJOB 672 ########################
#
# NWChemJobId: 6a43fa8f9e2ea956934c0da7
#
#nwchem_input  Ni8O8_q0_m1_e627b4d9-258.nw
#nwchem_output Ni8O8_q0_m1_e627b4d9-258.out00
#nwchem_done   Ni8O8_q0_m1_e627b4d9-258.done
#
#mformula = Ni8O8
#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-Ni8O8_q0_m-1_39cfb313-d3b
#
#permdir pspw-pbe-Ni8O8_q0_m1_e627b4d9-258
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni8O8 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni8O8_q0_m1_e627b4d9-258

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 0.477550 -0.469610 -0.428160
Ni -0.448510 -0.435370 -0.461210
Ni 0.483880 0.493440 0.408280
Ni 0.465110 -0.457460 0.484830
Ni -0.436970 0.485250 0.464750
O -0.411890 -0.477220 -0.492370
O 0.436760 -0.484810 0.435650
O -0.458610 0.497050 0.409810
O 0.490220 -0.421780 -0.471350
O -0.461580 -0.476620 -0.411830
Ni 0.409430 0.472570 0.473370
Ni 0.476630 0.438770 -0.482480
Ni -0.435260 0.479690 -0.449370
O 0.429040 0.416520 0.486060
O -0.463290 0.444290 -0.494000
O 0.447470 0.495290 -0.471990
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 4 5 11 13
   pspspin down d -1.00 1 2 3 12
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni8O8_q0_m1_e627b4d9-258

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-251.nw NWChem Job #251 curdir=/pspw-pbe-Ni8O8_q0_m-1_39cfb313-d3b :label

#########################  END   NWCHEM INPUT DECK - NWJOB 672 ########################