HeteroFAM solid_queue entry:656

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

#########################  START NWCHEM INPUT DECK - NWJOB 656 ########################
#
# NWChemJobId: 6a43f332c83a036c0b001212
#
#nwchem_input  Fe11O15_q0_m15_82b4851b-a32.nw
#nwchem_output Fe11O15_q0_m15_82b4851b-a32.out00
#nwchem_done   Fe11O15_q0_m15_82b4851b-a32.done
#
#mformula = Fe11O15
#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-Fe11O15_q0_m-1_0e60fd30-6b5
#
#permdir pspw-pbe-Fe11O15_q0_m15_82b4851b-a32
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe11O15 charge=0 mult=15"
#machinejob:expert

echo

start pspw-pbe-Fe11O15_q0_m15_82b4851b-a32

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 0.363190 -0.444810 0.410320
Fe 0.452470 -0.462410 -0.418520
Fe -0.479580 0.488540 -0.480340
Fe 0.481370 0.444360 -0.386310
Fe -0.492370 0.453750 0.319140
Fe -0.412340 0.480280 -0.412670
Fe -0.472010 -0.479400 -0.341070
O 0.478650 0.461790 0.473460
O -0.414150 -0.491170 -0.358330
O 0.492880 -0.442480 -0.376930
O 0.499210 0.466230 -0.331870
O -0.469740 0.440740 0.372900
O -0.470210 0.450640 -0.427950
O 0.393560 -0.444430 0.358490
O 0.474800 -0.462750 -0.478260
Fe -0.387080 -0.496870 -0.497000
Fe 0.451370 -0.464900 0.355250
Fe 0.446420 -0.482290 0.467400
Fe -0.480450 0.473550 0.424280
O -0.430640 -0.473140 -0.457540
O 0.480270 -0.474440 0.410970
O 0.435160 0.479190 -0.407640
O -0.434120 0.480930 0.467180
O 0.386730 -0.468810 0.459770
O -0.364790 0.467310 -0.453260
O 0.471370 -0.499420 0.308550
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 15
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 3 4 5 7 16 17 18
   pspspin down d -1.00 1 2 6 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe11O15_q0_m15_82b4851b-a32

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-386.nw NWChem Job #386 curdir=/pspw-pbe-Fe11O15_q0_m-1_0e60fd30-6b5 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 656 ########################