HeteroFAM solid_queue entry:612

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

#########################  START NWCHEM INPUT DECK - NWJOB 612 ########################
#
# NWChemJobId: 6a346e72a239b7ee62f078b0
#
#nwchem_input  Fe9O15_q0_m5_0319fffb-a31.nw
#nwchem_output Fe9O15_q0_m5_0319fffb-a31.out00
#nwchem_done   Fe9O15_q0_m5_0319fffb-a31.done
#
#mformula = Fe9O15
#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-Fe9O15_q0_m-1_a71b2159-820
#
#permdir pspw-pbe-Fe9O15_q0_m5_0319fffb-a31
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe9O15 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe9O15_q0_m5_0319fffb-a31

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 -0.444140 -0.487340 0.415570
Fe 0.450750 0.395550 0.480520
O 0.478140 0.378900 0.428290
Fe 0.464400 -0.481320 0.487050
Fe 0.482580 0.437570 0.406260
Fe 0.398810 0.464420 0.446550
O -0.486220 -0.459340 0.454820
O -0.466950 0.464680 0.384830
O 0.391350 0.410460 0.476590
O 0.472850 0.455440 0.474130
O 0.426370 0.459160 0.391800
O 0.404260 -0.480730 0.474460
Fe -0.445050 -0.464110 -0.488750
Fe -0.376030 -0.443680 0.455130
Fe -0.487280 -0.478700 -0.405720
O -0.405680 -0.499830 0.468410
O 0.491080 -0.458340 -0.460710
O -0.401480 -0.444550 0.399400
O -0.406000 -0.415540 -0.499850
O 0.432540 -0.444420 -0.302800
Fe 0.474960 -0.466830 -0.328400
O -0.484560 -0.436300 -0.356810
O 0.471860 0.489790 -0.367420
O -0.436570 -0.494950 -0.433370
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 6 14 15
   pspspin down d -1.00 4 5 13 21
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe9O15_q0_m5_0319fffb-a31

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-866.nw NWChem Job #866 curdir=/pspw-pbe-Fe9O15_q0_m-1_a71b2159-820 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 612 ########################