csi.txt

一个很好的分子动力学程序

#  Set constants for Tersoff's C-Si potential
#    (11 Nov 1996)
#
potential set tersoff
dtime 0.8e-15
calc  DTIME=0.8e-15
calc  C=1
calc  Si=2
calc  MassC=12.01
calc  MassSi=28.086
calc  A0=4.32
eunit erg
echo off
#
#  Data about this potential
#
#  Si A0 at 0K = 5.432     ang
#  Si B  at 0K = 0.979e12 erg/cm^3
#
#  Experimental values
#  Si B  at 0C = 0.979e12 erg/cm^3
#  Si A0 at 0K = 5.451
#
echo on