HeteroFAM solid_queue entry:610

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

#########################  START NWCHEM INPUT DECK - NWJOB 610 ########################
#
# NWChemJobId: 6a346e25f0c35ce010470831
#
#nwchem_input  Fe9O13_q0_m5_dcf22ea9-b3f.nw
#nwchem_output Fe9O13_q0_m5_dcf22ea9-b3f.out00
#nwchem_done   Fe9O13_q0_m5_dcf22ea9-b3f.done
#
#mformula = Fe9O13
#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-Fe9O13_q0_m-1_13aa25ce-e0b
#
#permdir pspw-pbe-Fe9O13_q0_m5_dcf22ea9-b3f
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe9O13 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe9O13_q0_m5_dcf22ea9-b3f

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 0.479990 -0.416600 0.434820
Fe 0.460020 -0.463210 -0.478450
Fe -0.475230 -0.494170 0.424500
Fe 0.448710 0.456630 0.463580
O 0.497890 -0.408270 0.496670
O 0.464480 -0.479390 0.454740
O -0.478320 -0.439680 0.395660
Fe 0.475300 0.446830 -0.444960
Fe 0.443700 -0.373990 -0.495450
O 0.499240 0.446060 0.421170
O 0.428160 0.477730 -0.477370
O 0.481530 0.412760 -0.499980
O 0.433320 -0.377310 0.443230
Fe -0.433900 0.417890 -0.412510
Fe -0.429900 0.489420 -0.466120
O -0.494200 0.416530 -0.400050
O -0.433280 0.487760 0.468680
O -0.406880 0.473590 -0.410600
Fe -0.461150 0.424500 0.470750
O -0.428160 0.418490 -0.476130
O -0.490710 -0.497390 -0.451090
O 0.419420 -0.418150 -0.461100
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 2 8 19
   pspspin down d -1.00 3 4 9 14 15
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe9O13_q0_m5_dcf22ea9-b3f

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-179.nw NWChem Job #179 curdir=/pspw-pbe-Fe9O13_q0_m-1_13aa25ce-e0b :label

#########################  END   NWCHEM INPUT DECK - NWJOB 610 ########################