[Pw_forum] Lattice constant optimize
wangqj1 at 126.com
Fri Aug 22 09:13:34 CEST 2008
Dear pwscf users
I want to optimize the lattice constant of ZnO use VC-relax,should I set the X-Iforce,Y-iforce,Z-iforce to 0 or 1 ? In my opinion ,I think they should be set to 0.
does it right ? besides ,I want to know the reliability of this method .What's the criterion to know whether the derived lattice constant (a ,c/a)is right or not ?
Any useful advice will be appreciated .
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