#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 294093 ########################
#
# queue_nwchem_JobId: 5ec2c19549db98940532a606
# queue_nwchem_restart_count: 0
#
#nwchem_input  Cu76Ta96.nw
#nwchem_output Cu76Ta96.out00
#nwchem_done   Cu76Ta96.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.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/New/pspw_pbe_Cu76Ta96-aimd-1
#
#permdir pspw_pbe_Cu76Ta96-aimd-1
#deletescratch no
#queuesave no
#
#machine harsono
#cputime 18:05:00
#ncpus 96
#queue regular
#
title "swnc: e theory=pspw xc=pbe formula=Cu76Ta96 charge=0 mult=1"
#machinejob:expert

echo

start pspw_pbe_Cu76Ta96

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     13.200000 0.000000 0.000000
     0.000000 13.200000 0.000000
     0.000000 0.000000 18.081793
end

Ta -0.375000 -0.375000 -0.273756
Ta -0.500000 -0.500000 -0.182504
Ta -0.375000 -0.375000 -0.091252
Ta -0.500000 -0.500000 0.000000
Ta -0.375000 -0.375000 0.091252
Ta -0.500000 -0.500000 0.182504
Ta -0.125000 -0.375000 -0.273756
Ta -0.250000 -0.500000 -0.182504
Ta -0.125000 -0.375000 -0.091252
Ta -0.250000 -0.500000 0.000000
Ta -0.125000 -0.375000 0.091252
Ta -0.250000 -0.500000 0.182504
Ta 0.125000 -0.375000 -0.273756
Ta 0.000000 -0.500000 -0.182504
Ta 0.125000 -0.375000 -0.091252
Ta 0.000000 -0.500000 0.000000
Ta 0.125000 -0.375000 0.091252
Ta 0.000000 -0.500000 0.182504
Ta 0.375000 -0.375000 -0.273756
Ta 0.250000 -0.500000 -0.182504
Ta 0.375000 -0.375000 -0.091252
Ta 0.250000 -0.500000 0.000000
Ta 0.375000 -0.375000 0.091252
Ta 0.250000 -0.500000 0.182504
Ta -0.375000 -0.125000 -0.273756
Ta -0.500000 -0.250000 -0.182504
Ta -0.375000 -0.125000 -0.091252
Ta -0.500000 -0.250000 0.000000
Ta -0.375000 -0.125000 0.091252
Ta -0.500000 -0.250000 0.182504
Ta -0.125000 -0.125000 -0.273756
Ta -0.250000 -0.250000 -0.182504
Ta -0.125000 -0.125000 -0.091252
Ta -0.250000 -0.250000 0.000000
Ta -0.125000 -0.125000 0.091252
Ta -0.250000 -0.250000 0.182504
Ta 0.125000 -0.125000 -0.273756
Ta 0.000000 -0.250000 -0.182504
Ta 0.125000 -0.125000 -0.091252
Ta 0.000000 -0.250000 0.000000
Ta 0.125000 -0.125000 0.091252
Ta 0.000000 -0.250000 0.182504
Ta 0.375000 -0.125000 -0.273756
Ta 0.250000 -0.250000 -0.182504
Ta 0.375000 -0.125000 -0.091252
Ta 0.250000 -0.250000 0.000000
Ta 0.375000 -0.125000 0.091252
Ta 0.250000 -0.250000 0.182504
Ta -0.375000 0.125000 -0.273756
Ta -0.500000 0.000000 -0.182504
Ta -0.375000 0.125000 -0.091252
Ta -0.500000 0.000000 0.000000
Ta -0.375000 0.125000 0.091252
Ta -0.500000 0.000000 0.182504
Ta -0.125000 0.125000 -0.273756
Ta -0.250000 0.000000 -0.182504
Ta -0.125000 0.125000 -0.091252
Ta -0.250000 0.000000 0.000000
Ta -0.125000 0.125000 0.091252
Ta -0.250000 0.000000 0.182504
Ta 0.125000 0.125000 -0.273756
Ta 0.000000 0.000000 -0.182504
Ta 0.125000 0.125000 -0.091252
Ta 0.000000 0.000000 0.000000
Ta 0.125000 0.125000 0.091252
Ta 0.000000 0.000000 0.182504
Ta 0.375000 0.125000 -0.273756
Ta 0.250000 0.000000 -0.182504
Ta 0.375000 0.125000 -0.091252
Ta 0.250000 0.000000 0.000000
Ta 0.375000 0.125000 0.091252
Ta 0.250000 0.000000 0.182504
Ta -0.375000 0.375000 -0.273756
Ta -0.500000 0.250000 -0.182504
Ta -0.375000 0.375000 -0.091252
Ta -0.500000 0.250000 0.000000
Ta -0.375000 0.375000 0.091252
Ta -0.500000 0.250000 0.182504
Ta -0.125000 0.375000 -0.273756
Ta -0.250000 0.250000 -0.182504
Ta -0.125000 0.375000 -0.091252
Ta -0.250000 0.250000 0.000000
Ta -0.125000 0.375000 0.091252
Ta -0.250000 0.250000 0.182504
Ta 0.125000 0.375000 -0.273756
Ta 0.000000 0.250000 -0.182504
Ta 0.125000 0.375000 -0.091252
Ta 0.000000 0.250000 0.000000
Ta 0.125000 0.375000 0.091252
Ta 0.000000 0.250000 0.182504
Ta 0.375000 0.375000 -0.273756
Ta 0.250000 0.250000 -0.182504
Ta 0.375000 0.375000 -0.091252
Ta 0.250000 0.250000 0.000000
Ta 0.375000 0.375000 0.091252
Ta 0.250000 0.250000 0.182504
Cu -0.209369 -0.474671 0.554179
Cu -0.412930 -0.474671 0.554179
Cu -0.311149 -0.298382 0.554179
Cu -0.412930 -0.357145 0.432845
Cu -0.209369 -0.357145 0.432845
Cu -0.311149 -0.415908 0.311512
Cu -0.107589 -0.415908 0.311512
Cu 0.401314 -0.474671 0.554179
Cu -0.005808 -0.474671 0.554179
Cu 0.197753 -0.474671 0.554179
Cu 0.095973 -0.298382 0.554179
Cu 0.299534 -0.298382 0.554179
Cu 0.197753 -0.357145 0.432845
Cu 0.401314 -0.357145 0.432845
Cu -0.107589 -0.298382 0.554179
Cu -0.005808 -0.357145 0.432845
Cu 0.299534 -0.415908 0.311512
Cu 0.095973 -0.415908 0.311512
Cu -0.412930 -0.122093 0.554179
Cu -0.311149 -0.180856 0.432845
Cu -0.412930 -0.004567 0.432845
Cu -0.311149 -0.063330 0.311512
Cu -0.412930 0.112959 0.311512
Cu -0.412930 -0.239619 0.311512
Cu -0.209369 -0.239619 0.311512
Cu 0.095973 0.054196 0.554179
Cu -0.311149 0.054196 0.554179
Cu -0.107589 0.054196 0.554179
Cu -0.209369 0.230485 0.554179
Cu -0.005808 0.230485 0.554179
Cu -0.107589 0.171722 0.432845
Cu 0.095973 0.171722 0.432845
Cu -0.412930 0.230485 0.554179
Cu -0.311149 0.171722 0.432845
Cu -0.005808 -0.122093 0.554179
Cu 0.197753 -0.122093 0.554179
Cu 0.095973 -0.180856 0.432845
Cu 0.299534 -0.180856 0.432845
Cu 0.197753 -0.004567 0.432845
Cu 0.299534 -0.063330 0.311512
Cu -0.209369 -0.122093 0.554179
Cu -0.107589 -0.180856 0.432845
Cu -0.209369 -0.004567 0.432845
Cu -0.005808 -0.004567 0.432845
Cu -0.107589 -0.063330 0.311512
Cu 0.095973 -0.063330 0.311512
Cu -0.005808 0.112959 0.311512
Cu 0.197753 0.112959 0.311512
Cu -0.209369 0.112959 0.311512
Cu 0.197753 -0.239619 0.311512
Cu 0.401314 -0.239619 0.311512
Cu -0.005808 -0.239619 0.311512
Cu 0.299534 0.054196 0.554179
Cu 0.401314 0.230485 0.554179
Cu 0.197753 0.230485 0.554179
Cu 0.299534 0.171722 0.432845
Cu 0.401314 -0.122093 0.554179
Cu 0.401314 -0.004567 0.432845
Cu 0.401314 0.112959 0.311512
Cu -0.311149 0.406774 0.554179
Cu -0.107589 0.406774 0.554179
Cu -0.209369 0.348011 0.432845
Cu -0.005808 0.348011 0.432845
Cu -0.005808 0.465537 0.311512
Cu -0.412930 0.348011 0.432845
Cu -0.412930 0.465537 0.311512
Cu -0.209369 0.465537 0.311512
Cu -0.107589 0.289248 0.311512
Cu 0.095973 0.289248 0.311512
Cu -0.311149 0.289248 0.311512
Cu 0.299534 0.406774 0.554179
Cu 0.401314 0.348011 0.432845
Cu 0.095973 0.406774 0.554179
Cu 0.197753 0.348011 0.432845
Cu 0.197753 0.465537 0.311512
Cu 0.299534 0.289248 0.311512
end


nwpw
  cutoff 50.0
  mult 1
  xc pbe96
  lmbfgs

end

set nwpw:cif_filename Cu76Ta96

task pspw energy ignore


### restart here ###

#### equilibrating: temperature=300.0K over 3.00 ps ####
nwpw
   Car-Parrinello
      temperature 300.0 start
      time_step 5.0
      fake_mass 750.0
      loop 10 1000
      xyz_filename        startl.xyz
      emotion_filename    startl.emotion
      ion_motion_filename startl.ion_motion
      fei                 startl.fei
   end
end
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

# queue_name: nwchem :queue_name
# label:nwchem-659.nw Cu76Ta96.out00 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/New/pspw_pbe_Cu76Ta96-aimd-1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 294093 ########################