HeteroFAM solid_queue entry:297

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

#########################  START NWCHEM INPUT DECK - NWJOB 297 ########################
#
# NWChemJobId: 69dff65a9c9162892fe5ea11
#
#nwchem_input  Fe7O8.nw
#nwchem_output Fe7O8.out00
#nwchem_done   Fe7O8.done
#
#mformula = Fe7O8
#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-Fe7O8
#
#permdir pspw-pbe-Fe7O8
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe7O8 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe7O8

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 0.446560 -0.469690 0.473780
O 0.426080 0.492500 -0.471890
Fe 0.460080 0.442540 -0.498370
O 0.455480 0.469880 0.441480
Fe -0.493820 0.491540 0.410970
O -0.442090 0.461860 0.424890
O -0.498790 -0.450550 0.435460
O 0.472950 -0.428850 -0.476270
O -0.433560 -0.484810 -0.480630
Fe -0.461310 0.480600 -0.433900
O 0.496370 -0.494950 -0.396890
Fe 0.453220 -0.467970 -0.431010
Fe -0.433220 0.459850 0.485250
O -0.478540 0.434440 -0.475720
Fe -0.469400 -0.436390 0.492870
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 1 3 15
   pspspin down d -1.00 5 10 12 13
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe7O8

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-808.nw NWChem Job #808 curdir=/pspw-pbe-Fe7O8 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 297 ########################