[Pw_forum] Low q phonon mode.

Bipul Rakshit bipulrr at gmail.com
Sat Sep 11 05:55:20 CEST 2010


I am doing phonon calculation of graphene. I am using 16x16x1 q-point
grid. Which results in 30 high symm points. The kinetic energy and
charge density are 40 and 480 Ry res. The k-point grid is also
16x16x1.
 so i just want to ask, whether is it meaningful to do calculation
with higher precision to obtain the dynamical matrices *.dyn1 and
*.dyn2 using 36x36x1 and 100, 2800 Ry.
i want higher precision for just low q modes. But calculating  the
whole phonon dispersion with the later parameters is computationaly
too much expensive. Any suggesion will be helpful. Thanks


-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India



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