HeteroFAM solid_queue entry:304

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

#########################  START NWCHEM INPUT DECK - NWJOB 304 ########################
#
# NWChemJobId: 69dff73d122ec5f1f22ccead
#
#nwchem_input  Fe7O15.nw
#nwchem_output Fe7O15.out00
#nwchem_done   Fe7O15.done
#
#mformula = Fe7O15
#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-Fe7O15
#
#permdir pspw-pbe-Fe7O15
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe7O15 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe7O15

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 0.435770 0.430830 -0.483770
O 0.439640 0.467390 -0.438980
O 0.401020 0.391990 -0.472860
Fe 0.484630 -0.487860 -0.440640
O 0.465690 -0.428520 -0.453370
Fe 0.455950 -0.496180 0.445440
Fe 0.462340 -0.408170 0.492600
O 0.428540 -0.440880 0.458090
O -0.487340 -0.413130 0.464010
O 0.498060 -0.498960 0.497710
O 0.443550 -0.358350 0.493150
Fe -0.473930 0.442030 0.467160
O 0.423470 0.453220 0.463690
O 0.489770 0.410460 -0.492090
Fe -0.412950 -0.499300 -0.460090
O -0.459470 0.395740 0.439100
O -0.419710 0.473030 0.485090
Fe -0.453170 -0.467100 0.463490
O -0.485200 0.491730 0.420760
O -0.415890 -0.447960 -0.487540
O -0.456200 0.499760 -0.420990
O -0.364540 0.490230 -0.439950
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 6 12 18
   pspspin down d -1.00 1 4 7 15
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe7O15

task pspw energy ignore

nwpw
    pspspin off
end

task pspw energy ignore


driver; default; maxiter 50; 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-89.nw NWChem Job #89 curdir=/pspw-pbe-Fe7O15 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 304 ########################