HeteroFAM solid_queue entry:303

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

#########################  START NWCHEM INPUT DECK - NWJOB 303 ########################
#
# NWChemJobId: 69dff717b1dcc08b034f6975
#
#nwchem_input  Fe7O14.nw
#nwchem_output Fe7O14.out00
#nwchem_done   Fe7O14.done
#
#mformula = Fe7O14
#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-Fe7O14
#
#permdir pspw-pbe-Fe7O14
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe7O14 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe7O14

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 0.489060 0.403450 -0.442650
Fe 0.455860 -0.463720 0.472580
Fe 0.459780 0.442060 0.462380
Fe 0.431600 -0.381010 0.445570
O 0.458680 -0.424850 0.420690
O 0.386790 -0.366710 0.420940
O 0.496690 -0.456100 -0.480560
O 0.462940 -0.338120 0.451730
O 0.419770 0.483150 0.468590
O 0.420450 -0.411070 0.492700
O -0.482830 0.459990 -0.433410
O 0.459840 0.400140 -0.496820
Fe -0.372820 0.495150 -0.454740
Fe -0.425420 0.428170 -0.431620
Fe -0.461840 -0.498340 -0.484050
O -0.412760 0.457730 -0.490120
O -0.375990 0.456280 -0.406820
O -0.456760 0.374920 -0.434080
O -0.494270 0.481650 0.464230
O -0.416850 -0.462520 -0.458710
O 0.458060 0.419760 0.414180
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 2 13
   pspspin down d -1.00 3 4 14 15
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe7O14

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-928.nw NWChem Job #928 curdir=/pspw-pbe-Fe7O14 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 303 ########################