EPW Forum

Hello,

I was trying to run EPW calculation for NiTi. However, while running the calculation I got an error stating

error opening ./save/NiTi.dvscf_paw_q1.

The dvscf file name in the SAVE folder is "NiTi.dvscf_q1"

So I dont know why it is trying to read another file.
I have used the same ecut in the SCF calculations prior and post the phonon calculation.
I am using PAW pseudopotentail with LDA approximation.

Thanks
Pravin Karna

Hi pravin_karna,

The reason is that you need to have both NiTi.dvscf_paw_qXX and NiTi.dvscf_qXX files in your save directory. When you run the phonon calculations, you can see NiTi.dvscf_paw_qXX and NiTi.dvscf_qXX files in your _ph0 directory. Please collect NiTi.dvscf_paw_qXX files also from the _ph0 directory and keep them in the save directory. This way your problem will be resolved. One thing to mention, the EPW calculations with PAW potentials are not well-tested.

Thanks!

Best
Gyanu Kafle