HeteroFAM solid_queue entry:647

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

#########################  START NWCHEM INPUT DECK - NWJOB 647 ########################
#
# NWChemJobId: 6a43f155fdba47b7822f1d18
#
#nwchem_input  Cr11O15_q0_m9_081dd9bb-291.nw
#nwchem_output Cr11O15_q0_m9_081dd9bb-291.out00
#nwchem_done   Cr11O15_q0_m9_081dd9bb-291.done
#
#mformula = Cr11O15
#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-Cr11O15_q0_m-1_62e19752-38b
#
#permdir pspw-pbe-Cr11O15_q0_m9_081dd9bb-291
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr11O15 charge=0 mult=9"
#machinejob:expert

echo

start pspw-pbe-Cr11O15_q0_m9_081dd9bb-291

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

Cr 0.468810 -0.469850 -0.390140
O -0.480430 -0.441570 -0.415380
Cr -0.487050 -0.426500 -0.478810
Cr 0.456980 -0.398650 0.452060
Cr -0.452500 0.499900 -0.431020
O 0.453410 -0.396650 -0.482970
O 0.418040 -0.475120 -0.424380
O -0.410780 0.455270 -0.441400
Cr -0.397760 0.466760 -0.498850
Cr 0.408270 -0.446420 -0.482210
O -0.482810 -0.417890 0.454600
O 0.412070 -0.441980 0.449350
O -0.432580 -0.472130 -0.488800
O 0.491290 0.473310 -0.413540
Cr -0.469570 -0.482270 0.453640
Cr 0.432940 0.494370 0.451420
O 0.486470 0.489170 0.413270
O 0.392270 0.491860 -0.497510
O 0.456150 0.437150 0.481350
Cr 0.444540 0.472000 -0.461930
Cr -0.411320 0.397320 0.441390
Cr -0.499400 0.427940 0.437820
O -0.466370 0.374120 0.439270
O 0.478320 -0.481460 -0.498380
O -0.440320 0.458160 0.452660
O -0.368710 0.413140 0.478500
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 9
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 3 15 22
   pspspin down d -1.00 4 5 9 10 16 20 21
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr11O15_q0_m9_081dd9bb-291

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-665.nw NWChem Job #665 curdir=/pspw-pbe-Cr11O15_q0_m-1_62e19752-38b :label

#########################  END   NWCHEM INPUT DECK - NWJOB 647 ########################