[Pw_forum] CP.x and adiabaticity

Bertrand SITAMTZE siyouber at yahoo.fr
Mon Nov 30 14:35:56 CET 2009

Dear all,

I performed several molecular dynamic runs but I  still
facing some difficulties in choosing the time step and
fictitious electron mass that help to control the adiabaticity.

I search the web and read some documents, but I still lack
a good paper that takes the problem in its practical aspect
(how to know if the time step should be increase or not, 
how to manage the electrons mass after the .evp file, etc).

Can somebody give me a hint?

Research and Teaching Assistant
Laboratory of Material Sciences
Department of Physics
University of Yaoundé I-Cameroon

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