Phonon calculation

Message

leostorm10 · #1 Post by **leostorm10** » Mon Mar 28, 2011 4:30 am

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.

boris · #2 Post by **boris** » Mon Mar 28, 2011 3:43 pm

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.

leostorm10 · #3 Post by **leostorm10** » Wed Mar 30, 2011 5:42 am

Thank you very much boris.