[Pw_forum] PAW or USPP

[Robert Hembree]

Hi Suza, 

Are you aware of the quantum espresso Pseudo potential library?

I suspect that the
<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ba.pbe-nsp-van
.UPF> Ba.pbe-nsp-van.UPF pseudopotenial file will meet your needs.  

 

http://www.quantum-espresso.org/?page_id=887
<http://www.quantum-espresso.org/?page_id=887&el_id=56&unp_id=&fun_id=12&col
um_k=&origin_id=> &el_id=56&unp_id=&fun_id=12&colum_k=&origin_id=

 

I hope this helps

 

Robert Hembree

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Suza W
Sent: Tuesday, April 23, 2013 3:21 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] PAW or USPP

 

Hi Dr. Yun Wang, 

 

Thank you very much for your kind reply. 

 

I need a Barium GGA-PBE (& LDA) pseudopotential with 20 (including 4d10)
electrons in valence. 

Could anyone of you kindly email me the above pseudo?

 

Ciao,

Suza.

 

On Tue, Apr 23, 2013 at 12:11 AM, Yun Wang <yun.wang at griffith.edu.au> wrote:

Hi Suza,

 

  You can't tell the types of pseudopotentials just according to the valence
electrons. Actually, the valence electron numbers should be same for all the
pseudopotentials.

 

Cheers,

Yun 

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