[CPMD-list] PROGRAM STOPS IN SUBROUTINE RGMOPT

[Juerg Hutter]

Hi

It seems that you are using

OPTIMIZE COMBINED

as you can read in the manual, this options is not
operational. With other words, it's not implemented.

Use OPTIMIZE GEOMETRY instead, or if you want to do
simulated annealing, do a MOLECULAR DYNAMICS
with ANNEALING IONS

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 Thu, 3 Apr 2003 cdy2000 at vip.sina.com wrote:

> Hello, every CPMDer!
>
> Thank Isaev's help.
>
> Another question, when I optimize the geometry and the wavefunction of a cluster, error output, the info is:
>
> PROGRAM STOPS IN SUBROUTINE RGMOPT | SIMUL NOT WORKING
>
> What's meaning? What is the RGMOPT? How should I do?
>
> Thanks for any help.
> ______________________________________
>
> ===================================================================
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>