HeteroFAM solid_queue entry:657

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

#########################  START NWCHEM INPUT DECK - NWJOB 657 ########################
#
# NWChemJobId: 6a43f360c31152687b6037a4
#
#nwchem_input  Fe11O17_q0_m5_6869d7d1-cd3.nw
#nwchem_output Fe11O17_q0_m5_6869d7d1-cd3.out00
#nwchem_done   Fe11O17_q0_m5_6869d7d1-cd3.done
#
#mformula = Fe11O17
#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-Fe11O17_q0_m-1_227ce569-910
#
#permdir pspw-pbe-Fe11O17_q0_m5_6869d7d1-cd3
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe11O17 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe11O17_q0_m5_6869d7d1-cd3

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

O 0.458360 -0.416300 -0.417740
O 0.436840 -0.497340 -0.471700
O 0.499020 0.444390 0.426530
O -0.440910 -0.491220 0.413070
Fe -0.497630 -0.487030 0.447280
Fe 0.388940 -0.446990 0.443190
Fe 0.411350 0.473170 0.476640
O 0.440410 -0.483820 0.431430
O -0.494330 -0.434960 0.488300
O 0.404030 -0.407480 0.487150
O 0.358250 -0.497580 0.460550
Fe 0.448900 -0.432660 -0.477740
Fe 0.493170 0.415960 0.484830
Fe -0.414220 0.455030 -0.491440
O -0.476090 0.481350 -0.498400
O -0.392970 -0.477260 -0.493990
O -0.379000 0.453520 0.447520
O -0.444630 0.402440 0.476520
Fe -0.496470 -0.449000 -0.393910
Fe 0.485790 0.472470 -0.437650
O -0.458750 -0.494220 -0.420350
O 0.472730 -0.499290 -0.380280
Fe -0.446880 -0.451420 -0.469240
O 0.490560 0.411950 -0.454130
O -0.454150 -0.412820 -0.418990
Fe -0.438380 0.439040 0.421630
Fe -0.386510 -0.484260 0.444230
O 0.432580 0.414340 0.476680
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 6 7 14 20 23 26
   pspspin down d -1.00 5 12 13 19 27
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe11O17_q0_m5_6869d7d1-cd3

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-75.nw NWChem Job #75 curdir=/pspw-pbe-Fe11O17_q0_m-1_227ce569-910 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 657 ########################