[Pw_forum] How/where to get DISPLACEMENT PATTERN
bayleyegn akane
bayleyegn_aq at yahoo.com
Sat Jan 31 13:36:29 CET 2009
Hello Dear all
I am graduate student at Addis Ababa Univerity-Ethiopia. Currently I am working on my thesis using the Quantum-Espresso package.
I am trying to do phonon calculation with my system relaxed. There are three points that I want to be clear about for now:
1. when can I say that a system is fully relaxed?
2. should I do simple 'relax' prior to a 'vc-relax'?
3. to do a 'vc-relax', what displacement pattern I better follow?
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