csi.xm

一个很好的分子动力学程序

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#  Example:  Using Tersoff's C-Si potential                           #
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#    This file gives an example of how to create a C-Si diamond       #
#  structure and how to load the Tersoff C-Si potential.              #
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#    This input file requires XMD version 2.2.1 or later              #
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#  Switch on Tersoff C-Si potential
potential set tersoff

#  Set up some useful constants for this potential
calc  C=1
calc  Si=2
calc  MassC=12.01
calc  MassSi=28.086
calc  A0=4.32
calc  DTIME=0.8e-15

#  Form diamond unit cell
box 2 2 2
particle  8
 C   0.125 0.125 0.125
 C   0.125 0.625 0.625
 C   0.625 0.125 0.625
 C   0.625 0.625 0.125
 Si  0.375 0.375 0.375
 Si  0.375 0.875 0.875
 Si  0.875 0.375 0.875
 Si  0.875 0.875 0.375
dup  1  1 0 0
dup  1  0 1 0
dup  1  0 0 1

#  Scale to the unit cell length of diamond CSi
scale 4.32

#  Set particle masses
select type C
mass MassC
select type Si
mass MassSi

#  Set simulation step size
dtime DTIME

#  Instruct XMD to save energy every CMD step in file csi.e
esave 1 csi.e

#  Initialize velocities to 1000K
itemp 1000

#  Set clamp off (adiabatic simulation)
clamp off

# Equilibrate particles for 500 step
cmd 500