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 <[email protected]>: > ‘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 > > >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
