[Pw_forum] semicore

[ali kazempour]

Dear Lorenzo
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

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

--- On Wed, 7/15/09, Lorenzo Paulatto <paulatto at sissa.it> wrote:

From: Lorenzo Paulatto <paulatto at sissa.it>
Subject: Re: [Pw_forum] semicore
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Wednesday, July 15, 2009, 2:51 AM

In data 15 luglio 2009 alle ore 11:25:36, ali kazempour  
<kazempoor2000 at yahoo.com> 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 semicore electron . How can I do this?

If the semicore electrons are included in the original abinit  
pseudopotential they will be in included in the resulting UPF file, at  
least they should. Are you having some specific problem? Which  
pseudopotential file are you trying to convert?

best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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