HeteroFAM solid_queue entry:611

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

#########################  START NWCHEM INPUT DECK - NWJOB 611 ########################
#
# NWChemJobId: 6a346e41641b0aa6b33369b2
#
#nwchem_input  Fe9O14_q0_m5_2335b0dd-e6f.nw
#nwchem_output Fe9O14_q0_m5_2335b0dd-e6f.out00
#nwchem_done   Fe9O14_q0_m5_2335b0dd-e6f.done
#
#mformula = Fe9O14
#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-Fe9O14_q0_m-1_3d7f4af3-f9e
#
#permdir pspw-pbe-Fe9O14_q0_m5_2335b0dd-e6f
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe9O14 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe9O14_q0_m5_2335b0dd-e6f

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 0.448750 0.497800 -0.426120
O 0.494120 0.453170 -0.414180
O 0.415190 -0.460430 -0.452800
O 0.496800 -0.460620 -0.414990
Fe -0.451280 0.494160 -0.425940
O 0.433760 0.460930 -0.477890
Fe -0.408050 0.419080 -0.479420
Fe 0.492480 0.433240 -0.476410
O -0.463520 0.392450 -0.489640
O -0.407490 0.450820 -0.426170
O -0.388760 0.457190 0.476210
O -0.476560 0.488820 -0.490090
O 0.472830 -0.435190 0.477590
O -0.425520 -0.452810 -0.466050
Fe -0.487980 -0.440620 -0.473660
Fe 0.494690 -0.459400 0.421010
O -0.444630 -0.462720 0.428900
Fe -0.420720 -0.489760 0.479240
Fe 0.411970 -0.481980 0.394790
O 0.378890 -0.467510 0.443710
O 0.455820 -0.443170 0.375120
O 0.455950 0.488580 0.430400
Fe 0.423250 -0.482020 0.486360
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 5 15 18 23
   pspspin down d -1.00 1 7 8 16 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe9O14_q0_m5_2335b0dd-e6f

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-762.nw NWChem Job #762 curdir=/pspw-pbe-Fe9O14_q0_m-1_3d7f4af3-f9e :label

#########################  END   NWCHEM INPUT DECK - NWJOB 611 ########################