The ABINIT Users Mailing List ( CLOSED )

[Aldo <aromero@qro.cinvestav.mx>]

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Dear Xueping

I did notice in your input file that you are not using a primitive cell, 
which  means
that the symmetry will fail, you should include

chkprim 0
dilatmx 1.2


the last line will allows you to change the volume from the optimization... 
but besides that,
with a small cutoff, I was able to run your input wihtout any problem

regards

- -aldo.



jiangx3@rpi.edu escribió:
> Dear all,
> 
> I want to get the optimized structure of graphene. I only want to get the 
> energy value at Gamma(0 0 0) point. There is a error inside, and does
> anyone have suggestion for this?
> 
> inarray : ERROR -
>   There is a problem with the input file : maybe
>   a disagreement between the declared dimension of the array,
>   and the number of data actually provided.
>   Action : correct your input file !
> 
> 
> 
> Thank you very much!
> 
> Best regards,
> Xueping Jiang
> 
> 
> 
> 
> 
> 

- --
- -------------------------------------------
Dr. Aldo Humberto Romero
Professor CINVESTAV-QUERETARO
Libramiento Norponiente No 2000
Real de Juriquilla
76230 Queretaro, Qro, Mexico

email:  aromero@qro.cinvestav.mx
Phone:  (52)-442-211 9909
Fax: (52) 442 211 9938
www:  www.qro.cinvestav.mx/~aromero

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