EPW Forum

Hello experts,

I am trying to study the superconductivity in a 2D material using EPW v.5.4.1
I am facing an error when reading dvscf file:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine readint3paw (99):
error opening ../Phonon/save/W2F2.dvscf_paw_q1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


I have used PAW pseudopotentials for my calculations, and that might be one of the reason for this error. And I know NC and Ultrasoft pseudopotentials are the best choice for EPW. But in many publications, researchers have done the calculations using PAW pseudopotentials.

I have gone through the old posts, but didn't find any solution or reason behind this error.

Would you please help me out?
Thank you.

Regards
Sahil Dani
Research Scholar
IIT Ropar INDIA

Hi sahildani,

Can you please make sure you have W2F2.dvscf_paw_qXX files in your save directory? If not, you should have W2F2.dvscf_qXX files there and try to rename them in the format (W2F2.dvscf_paw_qXX). Let me know if this helps. Just one thing, the EPW calculations with PAW potential are not well tested.

Best
Gyanu

gkafle1 wrote: ↑Thu Jan 12, 2023 4:59 pm Hi sahildani,

Can you please make sure you have W2F2.dvscf_paw_qXX files in your save directory? If not, you should have W2F2.dvscf_qXX files there and try to rename them in the format (W2F2.dvscf_paw_qXX). Let me know if this helps. Just one thing, the EPW calculations with PAW potential are not well tested.

Best
Gyanu

Hello Sir,
Thank you for the suggestion.
I have implemented your advice of copying the prefix.dvscf_paw_qXX files from _ph0 in save directory.
This has resolved the issue.

Thank you for all the help.