[Pw_forum] electron-phonon interaction in QE 4.3

W2AGZ w2agz at w2agz.com
Sat May 7 20:29:42 CEST 2011

Paolo, can the QE 4.3 e-p suite handle "spin" yet, e.g., LDA+U?  -Paul

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Thursday, May 05, 2011 10:55 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] electron-phonon interaction in QE 4.3

On May 5, 2011, at 16:49 , Nandan Tandon wrote:

> Could you please elaborate on the "better alternatives".

see http://epw.org.uk/, and an alternative implementation:

> I want to calculate electron phonon coupling in semiconductors.

QE calculates electron-phonon coupling in metals only

Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via
delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax

Pw_forum mailing list
Pw_forum at pwscf.org

More information about the users mailing list