[Pw_forum] Re： Why the calculated equilibrium lattice parameters

[岩 李]

Thanks to all of you  for the helpful suggestions. I will test the feasibility of the Cs pp and report the results.
   
  Yours sincerely,
   
  Yan Li PhD
  National Lab of Superhard Materials, 
  Jilin University, Changchun 130012, P. R. China.
  Email: liyanpcl at yahoo.com.cn
  

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Today's Topics:

1. Re: Why the calculated equilibrium lattice parameters
(Stefano Baroni)


----------------------------------------------------------------------

Message: 1
Date: Sat, 17 Nov 2007 09:28:42 +0100
From: Stefano Baroni 
Subject: Re: [Pw_forum] Why the calculated equilibrium lattice
parameters
To: PWSCF Forum 

Message-ID: <07EFCE39-BC6A-4A01-868E-0AC17CDD8A80 at sissa.it>
Content-Type: text/plain; charset="utf-8"

Hi! I understand from Paolo that the PP that he refers to is not the 
one originally used in our paper. It may be boring to copy by hands, 
but the form of the PP used therein is reported in the text of the 
paper. Cheers - Stefano Baroni

On Nov 15, 2007, at 11:46 AM, Paolo Giannozzi wrote:

>
> On Nov 15, 2007, at 3:26 , ? ? wrote:
>
>> The Cs pseudopotential on pwscf.org considers only one electron.
>> But more electrons should be considered as valence electrons if
>> I want study the characters of Cs under very high pressure.
>> Therefore, I considered the configurations 5s2 5p6 6s1 for Cs.
>
> my first first-principle calculation was about phase transitions in
> CsI under pressure (PRB 35, 765 (1987)) : see the "Notes on
> Pseudopotential Generation" in atomic_doc/pseudo-gen.pdf .
> We used a 9-electron PP (in semilocal form, so unsuitable
> for today's usage). Most likely, if you get bad results, your
> pseudopotential has a ghost, as explained in the above
> mentioned "Notes", or you haven't followed the correct
> procedure in generating it.
>
> I have four 9-e PP's on my disk, generated in 2005.
> They are PBE and PZ (Perdew-Zunger LDA), 5s2 5p6 6s0
> and 5s2 5p6 6s1, L=0 is the local part for all of them.
> I don't remember why they are there and whether they
> work or not. They come with some atomic tests, plus
> tests for metallic Cs that somebody did somewhere,
> whose results I ignore. Here they are:
> http://www.fisica.uniud.it/~giannozz/public/Cs.tar.gz
> No warranty. If some of them seem to work, please
> report (nobody does it, but I keep asking)
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> _______________________________________________
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---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - 
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html



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