#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 1734729 ########################
#
# queue_nwchem_JobId: 68362516bed165cb1c971a46
# queue_nwchem_restart_count: 0
#
#nwchem_input  H4C1.nw
#nwchem_output H4C1.out00
#nwchem_done   H4C1.done
#
#mformula = H4C1
#
#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 we31869.emsl.pnl.gov:/home/bylaska/Projects/BES2/pspw-pbe-H4C1
#
#permdir pspw-pbe-H4C1
#deletescratch no
#queuesave no
#
#machine fperlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: e theory=pspw xc=pbe formula=H4C1 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-H4C1

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     10.000000 0.000000 0.000000
     0.000000 10.000000 0.000000
     0.000000 0.000000 10.000000
end

C 0.000000 0.000000 0.000000
H 0.063000 0.063000 0.063000
H -0.063000 -0.063000 0.063000
H -0.063000 0.063000 -0.063000
H 0.063000 -0.063000 -0.063000
end


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

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename H4C1

task pspw energy ignore

# queue_name: nwchem :queue_name
# label:nwchem-738.nw NWChem Job #738 curdir=we31869.emsl.pnl.gov:/home/bylaska/Projects/BES2/pspw-pbe-H4C1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 1734729 ########################