[Wien] Optimization convergence for phonon calculations.

Luis Ogando lcodacal at gmail.com
Fri Jan 26 14:30:21 CET 2018


Dear Wien2k community,

   I would like to calculate phonon dispersion in a wurtzite system. What
convergence values (-ec , -cc and -fc) do you suggest to perform the
structure optimization before the forces calculation in the distorted cells
? And for these forces calculation ?

   Just a curiosity, when optimizing internal parameters with MSR1a, does
"tolf" (case.inM) have any effect ?
   All the best,
                Luis
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