[CPMD-list] why CPMD tell my cell is too small?

[Ari P Seitsonen]

Dear Cao,

  Did you check that your geometry is reasonable, e.g. that atoms are not 
too close to each other. Otherwise, could you send also the input and the 
output?

    Greetings from Finland-with-hardly-any-snow-in-the-South,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 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

On Sun, 28 Dec 2003 cdy2000 at vip.sina.com wrote:

> Hello, everyone
> 
> I have computed the gas molecule adsorb on the surface of metal oxide, and I constructed a cell of the surface, left enough space on the surface for adsorbed molecule, It is no problem when I computed the surface alone no the adsorbed molecule, but when I added the adsorbed molecule on the surface, the output file got the error, 
>     CHECK IF YOUR CELL IS NOT TOO SMALL!!!
>     STOPGM! STACK OF MAIN CALLS:
>     STOPGM! CALL    ATOMWF
> 
> PROGRAM STOPS IN SUBROUTINE DSYGVX| FAILED TO DIAGONALIZE
> 
> but I have not changed any data about the cell parameter only added some adsorbed molecule coordinations in the part of &ATOMS &END, I want to know why and how to solve it?
> 
> Thanks for any help
> 
> Sincerely Cao Dayong
> ______________________________________
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