[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

Dear Professor Giannozzi,

I do not mean this error comes from vdW-DFT, I just report a fact that 
I've observed from my run.
I've been trying with and without vdW-DFT and got the same error.
Actually the optimization process looks good with vdW-DFT.
I just don't understand the meaning of this error since it does not 
happen with the previous release.
That's my be something obvious for experts but not yet for me.
I'm going the the doc for the last version more carefully and let you know.
Thank you,

                                 Eric.

On 03/24/2011 04:23 AM, Paolo Giannozzi wrote:
> On Mar 24, 2011, at 18:45 , Eric Germaneau wrote:
>
>> I'm currently trying to do the same thing with the vdW-DF
>> method implemented in QE 4.3a but the program crash with the error:
>>
>>       from ggen : error #     45126
>>       too many g-vectors
> very strange, since this error is in a part of the code that is
> not affected at all by vdW-DFT. You mean that if you run the
> same input with and without vdW-DFT, you get the error in
> the first case and  not in the second?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

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