HeteroFAM solid_queue entry:653

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

#########################  START NWCHEM INPUT DECK - NWJOB 653 ########################
#
# NWChemJobId: 6a43f256fe9b20d351c8391e
#
#nwchem_input  Fe11O12_q0_m5_54ac971a-89b.nw
#nwchem_output Fe11O12_q0_m5_54ac971a-89b.out00
#nwchem_done   Fe11O12_q0_m5_54ac971a-89b.done
#
#mformula = Fe11O12
#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-Fe11O12_q0_m-1_2f771a45-2b1
#
#permdir pspw-pbe-Fe11O12_q0_m5_54ac971a-89b
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe11O12 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe11O12_q0_m5_54ac971a-89b

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 0.450800 0.460330 0.463010
O 0.408470 -0.485340 0.480370
Fe 0.493320 0.388830 -0.489570
O -0.475840 0.404640 -0.436900
O 0.445870 0.430150 -0.476650
Fe 0.477520 0.456240 -0.424800
Fe -0.428390 0.448260 -0.439160
Fe 0.416400 -0.458530 -0.464340
Fe -0.494590 -0.450430 -0.431780
O 0.446370 -0.489380 -0.418340
O -0.466760 0.492060 -0.414680
O 0.459050 -0.410950 -0.464210
Fe -0.484030 -0.466200 0.405130
Fe -0.440230 0.451750 0.449620
O -0.492150 0.415820 0.456070
O 0.465540 0.493520 0.408320
O -0.429270 -0.486700 0.428480
O -0.405110 0.465580 -0.494120
Fe 0.432040 -0.452350 0.429820
O 0.484110 -0.412060 0.430490
Fe -0.415190 -0.469960 0.491570
Fe -0.497780 -0.398490 0.489280
O -0.450150 -0.426790 -0.477620
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 3 8 9 13 19
   pspspin down d -1.00 1 6 7 14 21 22
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe11O12_q0_m5_54ac971a-89b

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-305.nw NWChem Job #305 curdir=/pspw-pbe-Fe11O12_q0_m-1_2f771a45-2b1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 653 ########################