HeteroFAM solid_queue entry:606

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

#########################  START NWCHEM INPUT DECK - NWJOB 606 ########################
#
# NWChemJobId: 6a346d47504de0a9d5b820c4
#
#nwchem_input  Fe9O10_q0_m5_2d560e5b-3d8.nw
#nwchem_output Fe9O10_q0_m5_2d560e5b-3d8.out00
#nwchem_done   Fe9O10_q0_m5_2d560e5b-3d8.done
#
#mformula = Fe9O10
#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-Fe9O10_q0_m-1_a4dd6540-4da
#
#permdir pspw-pbe-Fe9O10_q0_m5_2d560e5b-3d8
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe9O10 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe9O10_q0_m5_2d560e5b-3d8

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

Fe 0.433020 -0.468410 0.486930
Fe 0.480590 -0.483980 0.409840
O -0.457990 0.494140 0.409880
O 0.460190 -0.429780 0.440120
Fe 0.445490 0.437290 -0.490040
O 0.456240 0.471060 0.454560
Fe -0.495410 -0.408960 0.483750
O 0.413990 0.491480 -0.466750
Fe -0.475150 0.446560 0.453020
Fe 0.463950 -0.496370 -0.424240
O -0.434650 0.476250 -0.494340
O -0.471260 0.496060 -0.412570
O 0.480950 -0.446080 -0.463860
Fe -0.421690 -0.478380 0.456350
Fe -0.468790 0.441210 -0.449290
O -0.432970 -0.424710 0.491690
O 0.468350 0.437650 -0.427940
O -0.495680 0.408420 -0.499900
Fe -0.449150 -0.463450 -0.457190
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 5 7 15
   pspspin down d -1.00 2 9 10 14 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe9O10_q0_m5_2d560e5b-3d8

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-464.nw NWChem Job #464 curdir=/pspw-pbe-Fe9O10_q0_m-1_a4dd6540-4da :label

#########################  END   NWCHEM INPUT DECK - NWJOB 606 ########################