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 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
