HeteroFAM solid_queue entry:609

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

#########################  START NWCHEM INPUT DECK - NWJOB 609 ########################
#
# NWChemJobId: 6a346dff0d86c21b4c633c67
#
#nwchem_input  Fe9O12_q0_m5_893590b3-014.nw
#nwchem_output Fe9O12_q0_m5_893590b3-014.out00
#nwchem_done   Fe9O12_q0_m5_893590b3-014.done
#
#mformula = Fe9O12
#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-Fe9O12_q0_m-1_4fdc0c11-c36
#
#permdir pspw-pbe-Fe9O12_q0_m5_893590b3-014
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe9O12 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe9O12_q0_m5_893590b3-014

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 0.415210 0.467510 -0.461970
Fe -0.442600 0.448300 0.470360
O -0.424200 0.485260 -0.481140
O 0.460190 0.490790 -0.425570
Fe 0.463400 0.419620 0.479780
O 0.478220 -0.477730 0.400960
Fe -0.476920 0.467390 -0.437340
Fe -0.486440 0.472770 0.391910
O -0.498690 0.422780 0.429240
O -0.431280 0.479740 0.418220
O 0.419270 0.408160 -0.476200
O -0.484020 0.422920 -0.483670
O 0.450720 -0.424690 -0.489530
Fe 0.480230 -0.445640 -0.428460
Fe 0.471580 -0.466090 0.461110
Fe -0.435650 -0.453070 -0.467950
O -0.467310 -0.437910 0.475270
O 0.439370 0.482310 0.480150
O -0.472190 -0.397580 -0.443760
Fe -0.498340 -0.388650 -0.498920
O -0.460550 -0.476210 -0.412500
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 14 16
   pspspin down d -1.00 2 7 8 15 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe9O12_q0_m5_893590b3-014

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-536.nw NWChem Job #536 curdir=/pspw-pbe-Fe9O12_q0_m-1_4fdc0c11-c36 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 609 ########################