#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 1736113 ########################
#
# queue_nwchem_JobId: 6851ce8a65d89302f0141296
# queue_nwchem_restart_count: 0
#
#nwchem_input  H2O9Mg2S2.nw
#nwchem_output H2O9Mg2S2.out00
#nwchem_done   H2O9Mg2S2.done
#
#mformula = H2O9Mg2S2
#
#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-O8Mg2S2
#
#permdir pspw-pbe-O8Mg2S2
#deletescratch no
#queuesave no
#
#machine erichome
#cputime 18:05:00
#ncpus 4
#queue regular
#
title "swnc: e theory=pspw xc=pbe formula=H2O9Mg2S2 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-H2O9Mg2S2

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     4.331813 1.877030 0.000000
     0.000000 4.721000 0.000000
     0.000000 0.000000 6.506000
end

Mg 0.000000 0.000000 0.000000
Mg 0.000000 0.000000 -0.500000
S 0.370000 0.370000 0.250000
S -0.370000 -0.370000 -0.250000
O 0.250000 0.250000 0.060000
O -0.250000 -0.250000 -0.440000
O 0.250000 0.250000 0.440000
O -0.250000 -0.250000 -0.060000
O -0.280000 0.220000 0.250000
O 0.280000 -0.220000 -0.250000
O 0.220000 -0.280000 0.250000
O -0.220000 0.280000 -0.250000
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 H2O9Mg2S2

task pspw energy ignore

# queue_name: nwchem :queue_name
# label:nwchem-778.nw NWChem Job #778 curdir=/pspw-pbe-O8Mg2S2 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 1736113 ########################