#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 264817 ########################
#
# queue_nwchem_JobId: 5d8be1d749db98d5e50622f8
# queue_nwchem_restart_count: 0
#
#nwchem_input  Cu53Ta47.nw
#nwchem_output Cu53Ta47.out00
#nwchem_done   Cu53Ta47.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube *.neb_epath *.neb_final_epath
#bad_files md_xs
#
#curdir we31869.emsl.pnl.gov:/media/seagate2/Projects/Samsung/Cu53Ta47-scoord9
#
#permdir Cu53Ta47-scoord9
#deletescratch no
#queuesave no
#
#machine Harsono
#cputime 18:05:00
#ncpus 96
#queue regular
#
title "swnc: e theory=pspw xc=pbe formula=Cu53Ta47 charge=0 mult=1 machinejob:expert" 

echo

start pspw_pbe_Cu53Ta47

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     13.200000 0.000000 0.000000
     0.000000 9.333810 0.000000
     0.000000 0.000000 14.248698
end

Ta -0.375000 0.000000 -0.163766
Ta -0.500000 0.250000 -0.163766
Ta -0.375000 0.250000 0.000000
Ta -0.375000 0.499999 -0.163766
Ta -0.500000 -0.250000 -0.163766
Ta -0.375000 -0.250000 0.000000
Ta -0.500000 0.000000 0.000000
Ta -0.375000 0.000000 0.163766
Ta -0.500000 0.250000 0.163766
Ta -0.500000 0.499999 0.000000
Ta -0.375000 0.499999 0.163766
Ta -0.500000 -0.250000 0.163766
Ta -0.125000 0.000000 -0.163766
Ta -0.250000 0.250000 -0.163766
Ta -0.125000 0.250000 0.000000
Ta -0.125000 0.499999 -0.163766
Ta -0.250000 -0.250000 -0.163766
Ta -0.125000 -0.250000 0.000000
Ta -0.250000 0.000000 0.000000
Ta -0.125000 0.000000 0.163766
Ta -0.250000 0.499999 0.000000
Ta -0.125000 0.499999 0.163766
Ta -0.250000 -0.250000 0.163766
Ta 0.125000 0.000000 -0.163766
Ta 0.000000 0.250000 -0.163766
Ta 0.125000 0.250000 0.000000
Ta 0.125000 0.499999 -0.163766
Ta 0.000000 -0.250000 -0.163766
Ta 0.125000 -0.250000 0.000000
Ta 0.000000 0.000000 0.000000
Ta 0.125000 0.000000 0.163766
Ta 0.000000 0.250000 0.163766
Ta 0.000000 0.499999 0.000000
Ta 0.125000 0.499999 0.163766
Ta 0.000000 -0.250000 0.163766
Ta 0.375000 0.000000 -0.163766
Ta 0.250000 0.250000 -0.163766
Ta 0.375000 0.250000 0.000000
Ta 0.375000 0.499999 -0.163766
Ta 0.250000 -0.250000 -0.163766
Ta 0.375000 -0.250000 0.000000
Ta 0.250000 0.000000 0.000000
Ta 0.375000 0.000000 0.163766
Ta 0.250000 0.250000 0.163766
Ta 0.250000 0.499999 0.000000
Ta 0.375000 0.499999 0.163766
Ta 0.250000 -0.250000 0.163766
Cu -0.305342 -0.415517 -0.346026
Cu -0.407122 -0.498621 -0.500000
Cu -0.203561 -0.498621 -0.500000
Cu 0.101780 -0.415517 -0.346026
Cu 0.305342 -0.415517 -0.346026
Cu 0.203561 -0.498621 -0.500000
Cu 0.407122 -0.498621 -0.500000
Cu -0.101780 -0.415517 -0.346026
Cu 0.000000 -0.498621 -0.500000
Cu -0.407122 -0.166208 -0.346026
Cu -0.305342 -0.249311 -0.500000
Cu -0.407122 0.000000 -0.500000
Cu -0.305342 -0.083103 0.346026
Cu -0.407122 0.166208 0.346026
Cu -0.407122 -0.332414 0.346026
Cu -0.203561 -0.332414 0.346026
Cu 0.101780 0.083103 -0.346026
Cu -0.305342 0.083103 -0.346026
Cu -0.101780 0.083103 -0.346026
Cu -0.203561 0.332414 -0.346026
Cu 0.000000 0.332414 -0.346026
Cu -0.101780 0.249311 -0.500000
Cu 0.101780 0.249311 -0.500000
Cu -0.407122 0.332414 -0.346026
Cu -0.305342 0.249311 -0.500000
Cu 0.000000 -0.166208 -0.346026
Cu 0.203561 -0.166208 -0.346026
Cu 0.101780 -0.249311 -0.500000
Cu 0.305342 -0.249311 -0.500000
Cu 0.203561 0.000000 -0.500000
Cu 0.305342 -0.083103 0.346026
Cu -0.203561 -0.166208 -0.346026
Cu -0.101780 -0.249311 -0.500000
Cu -0.203561 0.000000 -0.500000
Cu 0.000000 0.000000 -0.500000
Cu -0.101780 -0.083103 0.346026
Cu 0.101780 -0.083103 0.346026
Cu 0.000000 0.166208 0.346026
Cu 0.203561 0.166208 0.346026
Cu -0.203561 0.166208 0.346026
Cu 0.203561 -0.332414 0.346026
Cu 0.407122 -0.332414 0.346026
Cu 0.000000 -0.332414 0.346026
Cu 0.305342 0.083103 -0.346026
Cu 0.407122 0.332414 -0.346026
Cu 0.203561 0.332414 -0.346026
Cu 0.305342 0.249311 -0.500000
Cu 0.407122 -0.166208 -0.346026
Cu 0.407122 0.000000 -0.500000
Cu 0.407122 0.166208 0.346026
Cu -0.101780 0.415517 0.346026
Cu 0.101780 0.415517 0.346026
Cu -0.305342 0.415517 0.346026
end


nwpw
  cutoff 50.0
  mult 1
  xc pbe96
  lmbfgs

end

set nwpw:cif_filename Cu53Ta47-scoord9

task pspw energy ignore

### restart here ###

### Adding Metadynamics ###
# collective_variable_type    = coord_number
nwpw
   metadynamics
      update      10
      print 100
      print_shift 1
      #start_collective_coordinates
      coord_number sprik index1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47  index2 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100  n12 47 n 5.5 r0 6 w 0.00750 sigma 0.100 range 0.0 12.0 nrange 801 
      #end_collective_coordinates
   end
end



#### equilibrating: temperature=600.0K over 10.00 ps ####
nwpw
   Car-Parrinello
      temperature 600.0 start
      time_step 5.0
      fake_mass 750.0
      loop 10 1000
      xyz_filename        tequil.xyz
      emotion_filename    tequil.emotion
      ion_motion_filename tequil.ion_motion
      fei                 tequil.fei
   end
end
task pspw car-parrinello

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

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

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

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

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

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

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

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

# queue_name: nwchem :queue_name
# label:nwchem-937.nw  Cu53Ta47.out00 for Harsono curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Samsung/Cu53Ta47-scoord9 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 264817 ########################