[Pw_forum] optimize the amorphour structure
li niu
niuli1978 at yahoo.com.cn
Wed Apr 25 00:24:11 CEST 2007
Dear all,
I want to use a given amorphous network that generated by liquid quench
method using Car-Parrinello molecular dynamics to investigate its
vibrational properties.I know each calculation should be performed at
the respective optimized lattice constant.
Need I optimize this structure ? If the answer is yes, I use the relax, vc-relax or others?
Thanks!
Niu Liu
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