[Pw_forum] Questions about Thermal properties calculation

[john Bob]

Dear Yin:


Thank you for your answers. Sorry, I didn't make myself clear.

For A1:

QHA is what I want. Thank you.

For A2:
The soft modes are not from numerical error.  It is high temperature phase.

For A3:
It is not what I want.  The discontinuity happens when two phonon bands
cross. The phonon eigenvalues in the output file xxx.freq are always
arranged ascendingly. When ploting with gnuplot, the cross two bands turn to
two ugly separate lines. Another represention, how do you plot just a single
phonon band among the phonon dispersion ?

Zhou  Bo
2009.8.9
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