[Pw_forum] Error in routine ggen (1)

[邵德喜]

By the way, another point, I've found that even the calculation is failed
in some CG step , then I use the final str in the "vc" calculation as the
origin str for another vc calculation, it suceeded.
Any ideas and guidences will be appreciated,
Sincerely
Peoples' liberty.

2015-03-11 11:22 GMT+08:00 邵德喜 <dxshaoily at gmail.com>:

> ‘m so sorry that I've forgotten to attach the input file (and output is so
> large here) . Then they are attached beblow.
> By the way, another point, I've found that even the calculation is failed
> in some CG step , then I use the final str in the "vc" calculation as the
> origin str for another vc calculation, it suceeded.
> Any ideas and guidences will be appreciated,
> Sincerely
> Peoples' liberty.
>
> 2015-03-11 1:38 GMT+08:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:
>
>> On Tue, 2015-03-10 at 14:41 +0800, 邵德喜 wrote:
>>
>> >  when I conduct str opt with QE,  error appears just as follows:
>> >
>> >     Error in routine ggen (1):
>> >      smooth g-vectors missing !
>>
>> > The output is attached below.
>>
>> not really. Anyway: you should verify that you haven't given in
>> input weird parameters (cutoff, fft dimensions) for the G-vector
>> grid, or very strange cells
>>
>> Paolo
>>
>> --
>>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>  Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150311/c82799b3/attachment.html>