HeteroFAM solid_queue entry:655

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

#########################  START NWCHEM INPUT DECK - NWJOB 655 ########################
#
# NWChemJobId: 6a43f30df9b5fdafe436f161
#
#nwchem_input  Fe11O14_q0_m5_d2bf6559-aee.nw
#nwchem_output Fe11O14_q0_m5_d2bf6559-aee.out00
#nwchem_done   Fe11O14_q0_m5_d2bf6559-aee.done
#
#mformula = Fe11O14
#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-Fe11O14_q0_m-1_5f350045-95d
#
#permdir pspw-pbe-Fe11O14_q0_m5_d2bf6559-aee
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe11O14 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe11O14_q0_m5_d2bf6559-aee

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

O 0.461040 -0.482250 0.392690
Fe 0.436200 0.492730 0.445700
Fe -0.492730 -0.440210 0.389150
Fe -0.487520 0.465580 0.396620
O -0.445740 0.461830 0.450300
O -0.448340 -0.482630 0.376720
O 0.468520 0.437220 0.440060
Fe -0.479590 -0.441860 -0.495180
Fe -0.422000 -0.477400 0.440070
O -0.470890 -0.421560 0.444930
O -0.419200 -0.465110 -0.493150
Fe -0.478380 0.441330 -0.410210
O 0.484280 0.487260 -0.379110
O 0.471950 0.439920 -0.452400
Fe 0.455560 -0.497470 -0.438070
Fe -0.471650 -0.467220 -0.384650
O 0.498910 -0.441060 -0.434170
O -0.427640 0.489930 -0.399560
O 0.477390 -0.490600 0.495680
Fe 0.359700 -0.482140 -0.481670
O 0.377360 0.499730 0.464290
O 0.395470 -0.482620 -0.434320
Fe -0.407530 0.482280 -0.460400
O -0.443090 0.429660 -0.464990
Fe -0.492090 0.444640 0.491670
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 3 4 12 16 20 25
   pspspin down d -1.00 2 8 9 15 23
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe11O14_q0_m5_d2bf6559-aee

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-321.nw NWChem Job #321 curdir=/pspw-pbe-Fe11O14_q0_m-1_5f350045-95d :label

#########################  END   NWCHEM INPUT DECK - NWJOB 655 ########################