#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 294078 ########################
#
# queue_nwchem_JobId: 5ebdbf6549db98cb95505f96
# queue_nwchem_restart_count: 0
#

#nwchem_input  Al27Cu27.nw
#nwchem_output Al27Cu27.out00
#nwchem_done   Al27Cu27.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr 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:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage
#
#permdir Al27Cu27-model-2meta
#deletescratch no
#queuesave no
#
#machine harsono
#cputime 18:05:00
#ncpus 48
#queue regular
#
title "swnc: e theory=pspw xc=pbe formula=Al27Cu27 charge=0 mult=1"
#machinejob:expert

echo

start pspw_pbe_Al27Cu27

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     8.591347 0.000000 0.000000
     -4.295674 7.440325 0.000000
     0.000000 0.000000 13.596599
end

Al 0.222222 0.111111 0.171975
Al -0.444444 0.111111 0.171975
Al -0.111111 0.111111 0.171975
Al -0.111111 0.444444 0.171975
Al 0.222222 0.444444 0.171975
Al 0.000000 0.333334 0.000000
Al 0.333333 0.333334 0.000000
Al -0.444445 0.444444 0.171975
Al -0.333333 0.333334 0.000000
Al -0.111111 -0.222223 0.171975
Al 0.222222 -0.222223 0.171975
Al -0.000000 -0.333334 0.000000
Al 0.333333 -0.333334 0.000000
Al 0.333333 0.000000 0.000000
Al 0.444444 -0.111111 -0.171975
Al -0.444444 -0.222223 0.171975
Al -0.333333 -0.333334 0.000000
Al -0.333333 0.000000 0.000000
Al 0.000000 0.000000 0.000000
Al -0.222222 -0.111111 -0.171975
Al 0.111111 -0.111111 -0.171975
Al 0.111111 0.222223 -0.171975
Al 0.444444 0.222223 -0.171975
Al -0.222222 0.222223 -0.171975
Al 0.111111 -0.444444 -0.171975
Al 0.444445 -0.444444 -0.171975
Al -0.222222 -0.444444 -0.171975
Cu 0.208504 0.104252 -0.338641
Cu -0.417010 0.104252 -0.338641
Cu -0.104252 0.104252 -0.338641
Cu -0.104253 0.417010 -0.338641
Cu 0.208505 0.417010 -0.338641
Cu 0.000001 0.312758 -0.500000
Cu 0.312757 0.312758 -0.500000
Cu -0.417009 0.417010 -0.338641
Cu -0.312757 0.312758 -0.500000
Cu -0.104252 -0.208504 -0.338641
Cu 0.208506 -0.208504 -0.338641
Cu -0.000001 -0.312758 -0.500000
Cu 0.312757 -0.312758 -0.500000
Cu 0.312758 0.000000 -0.500000
Cu 0.417010 -0.104252 0.338641
Cu -0.417010 -0.208504 -0.338641
Cu -0.312757 -0.312758 -0.500000
Cu -0.312758 0.000000 -0.500000
Cu 0.000000 0.000000 -0.500000
Cu -0.208504 -0.104252 0.338641
Cu 0.104252 -0.104252 0.338641
Cu 0.104252 0.208504 0.338641
Cu 0.417010 0.208504 0.338641
Cu -0.208506 0.208504 0.338641
Cu 0.104253 -0.417010 0.338641
Cu 0.417009 -0.417010 0.338641
Cu -0.208505 -0.417010 0.338636
end


nwpw
  cutoff 50.0
  mult 1
  xc pbe96
  lmbfgs

end

set nwpw:cif_filename Al27Cu27

task pspw energy ignore



# queue_name: nwchem :queue_name
# label:nwchem-367.nw Al27Cu27.out00 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage :label

#########################  END   NWCHEM INPUT DECK - NWJOB 294078 ########################