units metal
atom_style atomic
dimension 3
boundary p p p


variable a equal  4.340330
variable b equal  $a*sqrt(3.0)
variable c equal  $a*sqrt(8.0/3.0)

variable third equal 1.0/3.0
variable five6 equal 5.0/6.0

lattice custom    1.0     &
        a1      $a       0.0     0.0     &
        a2      0.0      $b      0.0     &
        a3      0.0      0.0     $c      &
        basis   0.0      0.0     0.0     &
        basis   0.5      0.5     0.0     &
        basis   ${third} 0.0     0.5     &
        basis   ${five6} 0.5     0.5     &
        basis   0.0      0.0     0.625   &
        basis   0.5      0.5     0.625   &
        basis   ${third} 0.0     0.125   &
        basis   ${five6} 0.5     0.125

region myreg block 0 1 0 1 0 1
create_box      2 myreg
create_atoms    1 box      &
        basis   5       2       &
        basis   6       2       &
        basis   7       2       &
        basis   8       2

replicate 3 2 2 

#basic parameters for ZnO

mass 1 65.38
mass 2 15.999

pair_style	tersoff
pair_coeff	* * Tersoff_ErhartJuslinGoy_2006_ZnO.params Zn O

timestep 0.001


#output
thermo          200
thermo_style    custom step time pe ke temp etotal zhi zlo xhi xlo yhi ylo
thermo_modify   line one flush yes format 1 "ec_output %8lu" format float "%10.7g"
log             ZnO.log
dump  1 all xyz 500 dump_ZnO_doc
dump_modify      1 element Zn O

variable temp equal 10.
# initialize and relax with nvt at low temperature
velocity        all create 100. 85461357
fix             1 all nvt temp 100. 10. .1
run 10000