[Pw_forum] Error in routine ggen (1)

[邵德喜]

‘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
>
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