[QE-users] Covergence problem with different size of cell

Husak Michal Michal.Husak at vscht.cz
Mon Dec 13 15:03:47 CET 2021


It this a really functional file ?


  tstress        = ture
******************

This can not work - tstress= .true.

I do not see any dispersion correction with PBE functional usage + cell parameter relaxation ...
This usually give nonsense cell parameters ...

Michal Husak
UCT Prague




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