[CPMD-list] uspp/ Vanderbilt pp

[Ari.P.Seitsonen at iki.fi]

Ciao,

  I might add to the reply of Jürg that we (here at Manno, CSCS; we'll
set it available on the web in the near future) have the copy of the
Vb generator prepared by Mauro Boero but it's somewhat out-of-date, as
Jürg says. We are also going to adapt Mauro's changes to the newest
version of Prof. Vanderbilt's own generator - which is downloadable in
the web -, so that it could be used to generate potentials compatible
with CPMD.

    Greetings,

       apsi

> 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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> > 
> 
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