[CPMD-list] uspp/ Vanderbilt pp

[Veronique Van Speybroeck]

On Fri, 8 Mar 2002, Juerg Hutter wrote:

> 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).

About a week ago I stated a problem that I had with the use of VDB
pseudopotentials.  Has this anything to do with the above explanation.
In my case it seems that the pseudopotential is read correctly.  I have
written an own program that converts the output of the original vanderbilt
code to the right format and this seems to work.  However somewhat further
the program stills stops with an error message :
On entry to DSYRK  parameter number 10 had an illegal value

Do you have an example VDB pseudopotential file, with which that program
properly works.  I would like to figure out what the problem is

Thanks in advance

veornique

>
> 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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