Page 1 of 1

Phonon calculation

Posted: Mon Mar 28, 2011 4:30 am
by leostorm10
Dear vasp users,
I want to do a phonon calculation using GGA approximation. For accurate calculation should I do the calculation from the scratch or first I calculate the GGA sel consistent eun and then from that WAVECAR and CHARGCAR phonon is to be calculated. Can u please help in this case. Thanks.

Phonon calculation

Posted: Mon Mar 28, 2011 3:43 pm
by boris
Hi

I guess the best thing to do would be to first run a calculation with a very high convergence criterium in order to get accurate wave functions.

Then you use the wavecar file as an input for the phonon calculation.

B.

Phonon calculation

Posted: Wed Mar 30, 2011 5:42 am
by leostorm10
Thank you very much boris.