[Pw_forum] atomic displacements

[Paolo Giannozzi]

On Thursday 02 February 2006 03:02, Yansun Yao wrote:

> I 'd like to confirm one point with you. In the output files of ph.x,
> e.g. si.dynG, are the atomic displacements written in Bohr? 

you already asked the same question in December. Once again: 
normal modes |v> are normalized to 1 (<v|v>=1);
eigendisplacements are |u> = M^(-1/2) | v> 
and thus are in units  of masses^(-1/2). 
Masses are in atomic rydberg units: 
mass of one electron = 0.5, one atomic mass unit = 911.444

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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