ment.
Ciao, -Paul
IBM Research Staff Member Emeritus
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Nicola Marzari
Sent: Wednesday, February 23, 2011 7:39 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Semicore states and Spin-orbit coupl
Dear Paul,
> 1.) What kind of influence a semicore state in the pseudopotential has on the
> calculation. I found some general information of
> the comparison of norm-conserving and non norm-conserving (ultrasoft)
> pseudopotentials but I don't find any good
> written descript
Dear QE users.
The research group I am in has started to use the QE package but before the
group has used AO based codes.
Therefore the concern of my questions is maybe trivial to you. I have two
questions and both are connected somehow to
the (ultrasoft)pseudopotentials.
1.) What kind of infl
I once learned that Sax package only support NCPP right now . But I donot
know whether this situation has changed or not .
Regards,
Hai-Ping
On Wed, Jul 15, 2009 at 6:37 PM, Lorenzo Paulatto wrote:
> In data 15 luglio 2009 alle ore 11:56:58, ali kazempour
> ha scritto:
> > I want normcons
In data 15 luglio 2009 alle ore 11:56:58, ali kazempour
ha scritto:
> I want normconserving pseudopotential for Zn, Ti, (including semicore)
> and O , since i want to perform GW approximation by sax code that need
> norm conserving pseudopotentials? in FHI format or espresso ?
> thanks a lot
In data 15 luglio 2009 alle ore 11:25:36, ali kazempour
ha scritto:
> I want to make ncpp for Ti by fhi2upf
Dear Ali,
fhi2upf is not a pseudopotential generation code, but only a tool to
convert pseudopotential from the abinit format to the quantum-espresso
format.
> and I make enter semic
Technology
84156 Isfahan, Iran.Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
--- On Wed, 7/15/09, Lorenzo Paulatto wrote:
From: Lorenzo Paulatto
Subject: Re: [Pw_forum] semicore
To: "PWSCF Forum"
Date: Wednesday, July 15, 2009, 2:51 AM
In data
Dear All
I want to make ncpp for Ti by fhi2upf and I make enter semicore electron . How
can I do this?
thanks
Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran.Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
