[Pw_forum] Confused about vibrational modes of isolated molecule from ph.x

[Paolo Giannozzi]

On Nov 27, 2006, at 14:14 , Jin Zhang wrote:

> BTW, is there a "tr1_ph"? This name convention is really interesting:)

well, no, there isn't a "tr1_ph". The "2" in "tr2_ph" stands
for "square". "tr2" used to be the name of the threshold
on the square of the error of the potential during
self-consistency in pwscf. When the phonon code
was written, the threshold for its self-consistency
loop was naturally (?) named "tr2_ph".

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy