Dear all,
Recently, I am learning to perform the el-ph calculation in compressed hydride materials. When I use the pseudopotentials in PSLIBRARY (https://www.quantum-espresso.org/pseudopotentials), I can use the EPW to complete the el-ph calculation. I got the results of el-ph calculations such as electron-phonon coupling constant and Tc, and I want to ask if these results can be trusted. The version I am using is QE 6.3+EPW 5.0 and seems only support oncv pseudopotentials.
Best,
Donze
Hi,
The older version of EPW only supports NC pseudopotentials. The latest version released in Feb 2019 also supports USPP, but this feature has not been extensively tested.
Best,
Roxana
[quote="roxana":31m0polv]Hi,
The older version of EPW only supports NC pseudopotentials. The latest version released in Feb 2019 also supports USPP, but this feature has not been extensively tested.
Best,
Roxana[/quote:31m0polv]
Hi, Roxana,
Thank you very much for your reply.
The old version QE only supports NC pseudopotentials, it means that there may be problems when EPW reads the potential variation (*.dvscf) files when other pseudopotentials are used?
Best,
Donze
Hi,
It means the calculations won’t be correct even if the *.dvscf files may be read. Using a different type of pseudopotential doesn’t only involve reading the *.dvscf files but also updating the code with subroutines that properly calculates the e-ph matrix elements.
Best,
Roxana