HeteroFAM solid_queue entry:664

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

#########################  START NWCHEM INPUT DECK - NWJOB 664 ########################
#
# NWChemJobId: 6a43f4206e460ae606416688
#
#nwchem_input  Fe12O17_q0_m21_010ff1ab-973.nw
#nwchem_output Fe12O17_q0_m21_010ff1ab-973.out00
#nwchem_done   Fe12O17_q0_m21_010ff1ab-973.done
#
#mformula = Fe12O17
#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-Fe12O17_q0_m-1_3d9e2cb9-f84
#
#permdir pspw-pbe-Fe12O17_q0_m21_010ff1ab-973
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe12O17 charge=0 mult=21"
#machinejob:expert

echo

start pspw-pbe-Fe12O17_q0_m21_010ff1ab-973

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 -0.380830 -0.477120 -0.484490
O -0.482840 -0.469870 0.459660
Fe 0.449080 0.427610 0.458140
Fe -0.491200 0.429380 0.382150
O 0.461670 -0.466800 0.367010
O 0.489980 0.444570 0.324810
O -0.489280 0.418890 0.448580
Fe 0.443250 0.477770 0.346730
O -0.452340 0.478970 0.393980
O 0.439210 0.439050 0.397600
Fe -0.451030 0.470930 0.464650
Fe -0.485030 -0.467210 0.398010
O -0.389780 0.478190 0.475560
Fe -0.479490 -0.458370 -0.356590
Fe 0.331130 -0.473600 -0.437310
O 0.448540 -0.464330 -0.471790
O -0.471250 0.481040 -0.365100
O 0.348940 -0.476050 -0.491890
Fe -0.417220 -0.428850 -0.413030
O -0.483150 -0.434860 -0.415940
Fe -0.437550 0.469390 -0.415050
O -0.425440 -0.428970 -0.351120
Fe -0.491190 -0.459650 -0.476250
O -0.467190 0.478000 -0.469370
O -0.388540 -0.489570 -0.421180
O -0.421340 -0.430130 -0.478910
O 0.371890 0.497080 -0.409070
Fe 0.403330 0.495040 -0.467040
O 0.417650 0.439460 -0.492730
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 21
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 8 11 12 14 15 19 28
   pspspin down d -1.00 3 4 21 23
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe12O17_q0_m21_010ff1ab-973

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-824.nw NWChem Job #824 curdir=/pspw-pbe-Fe12O17_q0_m-1_3d9e2cb9-f84 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 664 ########################