HeteroFAM solid_queue entry:662

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

#########################  START NWCHEM INPUT DECK - NWJOB 662 ########################
#
# NWChemJobId: 6a43f3f471bf8dcbb47ad357
#
#nwchem_input  Fe12O15_q0_m1_9e17e319-faf.nw
#nwchem_output Fe12O15_q0_m1_9e17e319-faf.out00
#nwchem_done   Fe12O15_q0_m1_9e17e319-faf.done
#
#mformula = Fe12O15
#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-Fe12O15_q0_m-1_8be7a062-95b
#
#permdir pspw-pbe-Fe12O15_q0_m1_9e17e319-faf
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe12O15 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe12O15_q0_m1_9e17e319-faf

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 0.442380 -0.489920 -0.407700
O -0.492070 -0.498150 -0.414020
O 0.433650 -0.468630 -0.468190
Fe 0.474850 -0.440180 0.488440
O -0.481480 -0.411180 -0.471100
O -0.490560 -0.412480 0.439930
Fe -0.454310 -0.451890 -0.432110
Fe -0.433410 -0.427730 0.480410
O -0.403850 -0.464310 -0.468550
O 0.385240 0.499680 -0.385490
O -0.480650 -0.496630 0.487730
Fe -0.462910 -0.441080 0.392350
Fe -0.411870 0.486340 0.408970
O 0.437090 -0.478500 0.444270
O -0.475740 0.496040 0.388660
O -0.406450 -0.448670 0.421010
Fe 0.492660 0.454510 -0.463590
Fe 0.484830 0.479870 0.436820
Fe 0.377980 0.449010 -0.420470
Fe 0.408330 0.485020 0.492420
O 0.442140 0.443030 -0.424930
O -0.400070 0.440000 0.451500
O 0.456880 0.441300 0.481870
O -0.452270 0.421600 -0.467280
O 0.359920 0.460350 -0.478270
Fe -0.413150 0.476070 -0.490150
Fe -0.437160 0.396520 0.477490
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 4 7 8 18 19 27
   pspspin down d -1.00 1 12 13 17 20 26
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe12O15_q0_m1_9e17e319-faf

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-Fe12O15_q0_m-1_8be7a062-95b :label

#########################  END   NWCHEM INPUT DECK - NWJOB 662 ########################