[CPMD-list] uspp/ Vanderbilt pp

[Juerg Hutter]

Hi

there is a problem with the current status of the implementation
of Vandebilt ultra soft PP in CPMD. This version of the
code has not been actively maintained over the past years.
The two formats supported by CPMD correspond to the output
of USPP-atomic codes that are from before 1995.
The implemented versions only support a very special kind
of pseudization of the Q-functions (the atomic augmentation
charges). 

Another problem is, that most of the properties and additional
features of the code are not implemented for USPP (e.g. Wannier
functions, all linear response properties, k-points).

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4211
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 7 Mar 2002, Mingqiu Tan wrote:

> Dear all,
> 
> please tell me which version of uspp generator from Vanderbilt is compatible with present CPMD v3.5.
> 
> 
> Regards.
>             Mingqiu Tan
>             mqtan at css.zju.edu.cn
> 
> ---------------------------------
> Department of Physics
> Zhejiang University
> Hangzhou 310027
> P. R. China
> 
> Tel: +86-571-87951594(O)
>      +86-571-88858360(H)
> Fax: +86-571-87951328
> ---------------------------------
> 
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