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question about pseudopotential in “PSLIBRARY” 
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Joined: Mon Jun 17, 2019 8:52 am
Posts: 2
University: Hanyang University
Post question about pseudopotential in “PSLIBRARY”
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


Wed Jun 26, 2019 3:13 pm
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Joined: Fri Jan 22, 2016 6:48 pm
Posts: 144
University: SUNY-Binghamton
Post Re: question about pseudopotential in “PSLIBRARY”
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

_________________
Roxana Margine
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
PO Box 6000
Binghamton, NY 13902-6000


Thu Jun 27, 2019 12:43 pm
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Joined: Mon Jun 17, 2019 8:52 am
Posts: 2
University: Hanyang University
Post Re: question about pseudopotential in “PSLIBRARY”
roxana wrote:
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


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


Wed Jul 03, 2019 7:25 am
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Joined: Fri Jan 22, 2016 6:48 pm
Posts: 144
University: SUNY-Binghamton
Post Re: question about pseudopotential in “PSLIBRARY”
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

_________________
Roxana Margine
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
PO Box 6000
Binghamton, NY 13902-6000


Thu Jul 04, 2019 1:12 pm
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