[CPMD-list] subroutine LSD_GGAX | NOT PROGRAMMED

[Juerg Hutter]

Hi

PROGRAM STOPS IN SUBROUTINE LSD_GGAX| NOT PROGRAMMED

this simply means that the LSD version of this functional
has not been coded.

Possible solutions are
1) you implement it into CPMD (lsd_func.F)
2) you switch to the PBE functional, which is
   the modern variant of this functional and is
   implemented both for spin-restricted and unrestricted
   cases

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, 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
> ______________________________________
>
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