‘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 <[email protected]>: > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
H3Po_P1_200.vc.in-1
Description: Binary data
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