The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

The most important rule of the netiquette is, 
"Think before you post"
http://www.hyperdictionary.com/dictionary/netiquette

So, please check the relevant information in ~ABINIT/Infos directory.
About the pseudopotentials: ~ABINIT/Infos/Psp_infos/
In particular, for HGH, ~ABINIT/Infos/Psp_infos/psp3.info

It reads:
- the XC functional used to generate the pseudopotential (pspxc ; here, must 
be 1)

So, PLEASE, DO NOT TOUCH!! (esp. before understanding what you are doing...)

In passing, you might want to refer to the previous post:
http://www.abinit.org/wws/arc/forum/2004-03/msg00043.html
Please check the reference cited therein.

From your previous post
(http://www.abinit.org/wws/arc/forum/2004-07/msg00116.html), 
you noticed some difficulties with ZnO. In fact,
it can be regarded as a good sign, in a sense, indeed.
Let us think this way: now you have a chance to contribute 
to ABINITioners. 

So please hang in there, and keep trying.
Pains would be rewarded afterwards. (e.g. Once you could
earn a solution, your post of the summary would be highly
appreciated by the ABINITioners and reused as a part of FAQ !)

Good continuation,
Masayoshi

On Fri, 6 Aug 2004 14:07:36 +0200
"Chun Li " <chun.li@mf.mpg.de> wrote:

> Dear all,
> 
> I used the HGH PP for Zn (12) from the website:
> 
> Hartwigsen-Goedecker-Hutter psp for Zn,  from PRB58, 3641 (1998)
>    30   2  010605 zatom,zion,pspdat
>  3 1   2 0 2001 0  pspcod,pspxc,lmax,lloc,mmax,r2well 
>   0.570000    0.000000    0.000000    0.000000   0.000000 rloc, c1, c2,
> c3, c4
>   0.640712    2.088557   -0.218270   -0.941317          rs, h11s, h22s,
> h33s
>   0.967605    0.163546   -0.227086    0.000000          rp, h11p, h22p,
> h33p
>               0.012139   -0.004876    0.000000
> k11p, k22p, k33p
>   1.330352    0.010486    0.000000    0.000000          rd, h11d, h22d,
> h33d
>               0.000225    0.000000    0.000000
> k11d, k22d, k33d
>   0.000000    0.000000    0.000000    0.000000          rf, h11f, h22f,
> h33f
>               0.000000    0.000000    0.000000
> k11f, k22f, k33f
> 
> I wonder if the value of pspxc can be modified to indicate other kinds
> of XC functional used to generate PPs. If yes, how to modify it then?
> Thanks a lot.
> 
> Best regards.
> 
> Chun Li
> 
> 


-- 
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Masayoshi Mikami (Yokohama, Japan)
  home:    mmikami@yk.rim.or.jp
  webmail: mmikami_yk@yahoo.co.jp
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