EPW Forum

Thank you Vahid. It some kind helps. But there is still discrepancy between QE calculated and EPW interpolated phonon dispersion. How can I fix it? Any suggestions are welcome. https://www.dropbox.com/s/hrptck6insda388/phonon-withifc.png?dl=0 Thanks, Fanchen Dear Fanchem, If you have the latest QE p...

Dear all, As in my title, after EPW interpolation, there are imaginary frequencies of phonon dispersion. While there is no imaginary frequency from the QE calculated phonon dispersion. The two plot could be found at https://www.dropbox.com/s/egyjr93ux9nsf1v/phonon%20comparison.png?dl=0 The red line ...

roxana wrote:Hi,

You only need the following file

rw-r--r-- 1 fanchem cuuser 4608000 Feb 18 00:54 _ph0/a.q_2/a.dvscf1

All the other files are empty.

Best,
Roxana

I just realized that. Thank you so much for your reply.

Best,
fanchem

Hi, You can run the phonon calculation with the parallelization you choose - it doesn't need to be the same as for the epw calculation. For example, you can choose np>npool to exploit G parallelization too. There should only be one dvscf file for each q point that actually contains the info, and th...

Hi, When I was running ph.x code to calculate the phonon dispersion, I ran it in parallel using the command " mpirun -np 48 ph.x -npool 48 < ph.in >ph.out". But in this case, there are more than one *.dvscf files generated (actually there are 48 of them). Therefore the pp.py does not work ...