[Pw_forum] The phonon frequency unit in matdyn.x v5.0

Paolo Giannozzi giannozz at democritos.it
Tue May 22 18:45:57 CEST 2012

On Tue, 2012-05-22 at 11:20 +0800, GAO Zhe wrote:

> Now, in matdyn.x v5.0, if I did not set amass(i), the output frequency
> would be in some other unit.

output frequencies are in the same units, but maybe the mass is not
what you expect, or what should have been. There have been some 
changes in the internal units of mass. From Doc/release-notes:
  * atomic masses in the code are in amu unless otherwise stated
This might have some unexpected consequences. 

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

More information about the users mailing list