S. K. S.
sks.jnc at gmail.com
Wed May 11 13:20:06 CEST 2011
I find a bit strange results when using matdyn.x to perform the
interpolation in order
to get a complete phonon dispersion plot.
In case of my system, at Gamma point, ph.x prints out two noticeably
distinguishable triply degenerate phonon modes of frequency values as follows :
-18.9595 -18.9595 -18.9595 -11.8835 -11.8835 -11.8835
However, after using "matdyn.x" the above phonons become like :
-18.6356 -18.6356 -18.6356 -18.6096 -18.6096 -18.6096
This looks quite strange to me. As far as I understand, the phonon
not change the frequency values at Gamma point or any other
(suppose X in my case) which have been already computed by the
QE_phonon code. Interpolation means, it should only generate more
frequencies in between
Gamma and X point, not changing the frequency values in the exact
Gamma and X point, which have been already printed by the ph.x run.
Looking forward to your comments.
Thanking you and with my best regards,
Saha S. K.
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