[DFTB-Plus-User] strange problem with the number of atoms

[Liu, Tao]

Dear Bálint and Ben,

That helps. It is because I defined each atom as an independent specie as Bálint pointed out. After i modified it, it works.
Thanks a lot.
 
Regards,
Tao



-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info on behalf of Bálint Aradi
Sent: Thu 17/11/2011 10:45
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] strange problem with the  number of atoms
 
Dear Tao,


> Here is the bottom of the output,
> 
>                               H:  s
>                               H:  s
>                               C:  s, p
>                               C:  s, p
>                               C:  s, p
>                               H:  s
>                               H:  s
>                               H:  s
> Extra options:
> --------------------------------------------------------------------------------
> 
> 
> ********************************************************************************
> ** Geometry step: 0
> ********************************************************************************
> 
> At line 147 of file (A1,A) (unit = 29, file = 'geo_end.gen')
> Fortran runtime error: Left parenthesis required after '*'
> (**A3)
>   ^
> 
 I think, there is something wrong with your geometry input. Why do you
have so many different species? It seems, that each H and C atom appears
being an independent specie. It is not a prolblem per se (although quite
strange), only the output routine for the genfile assumes that max. 99
different species are present. Therefore, with more than 100 different
species, it messes up things.

 Actually, if you run the code for a carbon-hydrogen molecule, you
should have only two species: C and H and having type indexes 1 and 2
further down in the gen file. See

http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes/html/basics/firstcalc.html

some info on the geometry input.

 Cheers,

   Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/



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