Dear Oleksandr
Thank you for your quick answer, I will try 0.005 eV/Ang for the
convergence criteria. for MD.FCDispl I use the default that according
the manual is 0.04 Bohr is that enough?
I.K. Ortega
Quoting "Oleksandr Voznyy" <[EMAIL PROTECTED]>:
The requirements for the forces are also much higher when doing
calculations in frozen phonons approximation.
So set the relaxation to lets say 0.005 eV/A and also don't take too
big deviations when calculating force matrix. The deviations should
be as small as possible liek less than 0.1 Bohr.
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Dr. Ismael Kenneth Ortega Colomer
postdoc tutkija
Department of Physics
Division of Atmospheric Sciences
University of Helsinki
P.O. Box 64 (Gustaf Hällströmin katu 2a)
Fi-00014 Helsinki, Finland
phone +358-0-407756812, fax +358-9-191 50610
ResearcherID: http://www.researcherid.com/rid/A-7930-2008
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