[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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