HeteroFAM solid_queue entry:660

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

#########################  START NWCHEM INPUT DECK - NWJOB 660 ########################
#
# NWChemJobId: 6a43f3b99e68c1e4a7baeb96
#
#nwchem_input  Fe12O13_q0_m11_1d2f383f-b74.nw
#nwchem_output Fe12O13_q0_m11_1d2f383f-b74.out00
#nwchem_done   Fe12O13_q0_m11_1d2f383f-b74.done
#
#mformula = Fe12O13
#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-Fe12O13_q0_m-1_14d65639-546
#
#permdir pspw-pbe-Fe12O13_q0_m11_1d2f383f-b74
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe12O13 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe12O13_q0_m11_1d2f383f-b74

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 0.474870 -0.460940 -0.420600
O 0.474690 -0.498910 -0.485690
O -0.459280 -0.449260 -0.401330
O -0.416260 -0.441860 0.497500
Fe -0.398270 0.498620 -0.488700
Fe -0.456580 0.488530 -0.391850
O -0.428110 0.462710 -0.443150
Fe -0.445340 -0.460060 0.438740
Fe -0.476530 0.457060 -0.486460
Fe -0.453600 -0.415550 -0.457090
O 0.478650 0.478370 -0.394400
O -0.440830 0.471950 0.462060
Fe 0.443760 0.445760 -0.439370
O 0.461000 0.430840 0.431370
O 0.403340 0.433090 -0.489370
Fe 0.420060 0.476030 0.464320
Fe 0.449360 0.391940 0.481580
O 0.491670 0.405440 -0.471030
O 0.478660 -0.409000 -0.461550
Fe -0.483960 0.453590 0.409670
Fe 0.462700 -0.438140 0.485190
O -0.477640 -0.488140 0.384200
O 0.423440 -0.463590 0.440240
O -0.496390 -0.416830 0.441420
Fe 0.470590 -0.451660 0.394290
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 11
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 6 8 20 21
   pspspin down d -1.00 5 9 10 13 16 17 25
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe12O13_q0_m11_1d2f383f-b74

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-564.nw NWChem Job #564 curdir=/pspw-pbe-Fe12O13_q0_m-1_14d65639-546 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 660 ########################