EPW Forum

Hi Sumit, It looks like you have used a larger "ecut" value in scf.in (and also in nscf.in) during your EPW calculation than that you have used in your scf.in during the phonon calculation, could your double check? The EPW code expects consistency in some of these input parameters used during the ph...

Hi Prachi, One more important thing you can check is "asr_typ"; https://docs.epw-code.org/doc/Inputs.html#asr-typ You can try; 1) By default, EPW uses the 'simple' rule. Could you double-check which rule you have used in QE? and make it 'simple' in QE run (if you have used another) and compare? 2) I...

Hi Prachi,

Could you double-check your "path.dat" and use "crystal" coordinates if you have not? Maybe this discussion is helpful viewtopic.php?f=3&t=1623

Best,
Hari Paudyal

Hi Xiaomei,

Please have a look at this discussion viewtopic.php?f=3&t=1311

Best,
Hari

Hi Prachi,

You need to do scf and nscf calculations before epw run. It would be helpful if you go through one of the EPW tutorials https://docs.epw-code.org/doc/Tutorial.html

Best,
Hari

Hi Shamlg, EPW does not work with "nspin = 2" for magnetic systems. You can run for non-magnetic systems if you are really interested to know, and please do not visit our tutorial page https://docs.epw-code.org/doc/Tutorial.html and school page https://docs.epw-code.org/doc/Schools.html for more inf...

Hi shamlg123,

You have 'nspin = 2' in your scf and nscf calculations (I guess), and 'elph = true' in your epw calculation. A calculation of this combination is not yet implemented in the EPW as stated in your error message "El-ph and spin not implemented", I am sorry.

Best,
Hari

Hi Showkat,

Great to know that your problem is solved. There might be some issue with the 2pi/alat coordinate in the implementation, I will have a look at it and update if required.

Happy EPWing,
Hari

Hi SHowkat,

Could you please use crystal coordinates instead 2pi/alat in the EPW calculation?

Best,
Hari

Hi Showkat,

The x-axis is not the energy axis, it is the wavevector (high symmetry direction).

Could you double-check the co-ordinate of your high-symmetry points in QE band calculation and EPW? It would be to help you if you could provide your input files.

Best,
Hari Paudyal