[CPMD-list] subroutine LSD_GGAX | NOT PROGRAMMED

[Ari P Seitsonen]

Dear Cao,

  Apparently the exchange correlation functional which you requested is
not implemented (in the spin-polarised case). You might have to implement
it yourself.

    Greetings from the sunny Zurich,

       apsi

On Mon, 29 Sep 2003 cdy2000 at vip.sina.com wrote:

> Hello everybody!
>
>   When I am optimizing GEOMETRY, using keyword LSD and MULTIPLICITY, the error output file is
>     ================================================================
>  =                  GEOMETRY OPTIMIZATION                       =
>  ================================================================
>  NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
>  EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
>  STOPGM! STACK OF MAIN CALLS:
>  STOPGM! CALL    FORCEDR
>  STOPGM! CALL     FORCES
>  STOPGM! CALL    VOFRHOB
>  STOPGM! CALL      GCLSD
>
>
>  PROGRAM STOPS IN SUBROUTINE LSD_GGAX| NOT PROGRAMMED
>
> I want to know how to solve the problem?
>
> Thanks for any help
>
> Sincerely Cao Dayong
> ______________________________________
>
> ===================================================================
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>
>

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland