Thank you very much, Prof. Giannozzi. I added nr1 = 32, nr2 = 32, nr3 = 32 in the namecard of SYSTEM, then the vc-relax works well.
At 2011-04-12 21:17:11?"Paolo Giannozzi" <giannozz at democritos.it> wrote: >On Tue, 2011-04-12 at 14:34 +0800, GAO Zhe wrote: > >> from sym_rho_init_shell : error # 2 >> lone vector > >this is a consequence of non-local interactions between recent >changes to the way G-vectors are computed and the final scf step, >performed in variable-cell optimization only, with G-vectors set >for the final cell (and not for the initial cell as it is done during >the optimization). Apparently in this last step some G-vectors are >"lost" and the algorithm that collects G-vector shells complains. > >For the time being, waiting for a better solution, increase the >FFT grid to nr1=32, nr2=32, nr3=32. Also note that you can get the >final coordinates and lattice parameters from output and perform >the final scf calculation (as it used to be done some time ago) >if you want. The last step is done only to make it clear what >the result will look like with the final cell. > >P. >-- >Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/db5be474/attachment.htm