[Pw_forum] question about pp for Raman calculation
xjamesmao at gmail.com
Mon Sep 10 20:49:21 CEST 2012
I checked the pslibrary and NNIN vault links. All LDA PP there for F are paw
ultrasoft. It seems there are more LDA PP in abinit website. But they are in
format. Maybe I should try my luck to convert them to PP format in QE.
Department of Chemistry, University of Pittsburgh
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Monday, September 10, 2012 12:23 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] question about pp for Raman calculation
On Mon, 2012-09-10 at 12:17 -0400, James Mao wrote:
> cannot find any available LDA pp for F which is not ultrasoft and paw.
there's a reason: norm-conserving F is very hard. Anyway, if you follow the
links in the pseudopotential page of the quantum espresso web site, you will
find for sure some norm-conserving LDA PP for F.
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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