[CPMD-list] NLCC section

[Juerg Hutter]

Hi

the update for USPP NLCC calculation introduced an
error in the routine nlccset.F .
You can fix this by replacing line 89

          ELSEIF (NLCCT(IS).EQ.2) THEN

by

          ELSEIF (NLCCT(IS).EQ.1) THEN

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
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 Mon, 9 Dec 2002, Andrea Fortini wrote:

> Dear all,
>
> I use a pseudopotential for sodium with analitic NLCC
> of this type
>
> &NLCC
>    ANAL
>     0.020688  0.015611  0.685277
> &END
>
> It works well with CPMD v3.5.2, but if I use CPMD v 3.5.3 I get this error
>
>  UNKNOWN TYPE OF NLCC
>
> I would like to use this pseudo also with latest cpmd version: there some new
> option I have to add to input file or pseudo file, or I have to produce a new
> pseudo with numerical core correction?
>
> Thank you very much.
>
> Regards
> Andrea Fortini
> --
> *************************************************************************
> Andrea Fortini
> Universita' degli Studi di Milano
> Dipartimento di Fisica
> Via Celoria, 16
> 20135 Milano
> Italy
> Tel: (+39) 02 5031 7654
> Fax: (+39) 02 5031 7487
> Home page: www.mi.infn.it/~fortini
> *************************************************************************
>
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