Thank you, Paolo. I have read 17.22 and 17.24 sections of user guide. I think the problem of my calculations arises from "they contain a fractional translation that is incompatible with the FFT grid" since they change in unit cell volume. As a consquence, they do have different number of k points.
[kyin at geohpclab results]$ grep 'number of k points=' *.out temp-1.out: number of k points= 16 temp-2.out: number of k points= 16 temp-3.out: number of k points= 16 temp-4.out: number of k points= 32 temp-5.out: number of k points= 32 temp-6.out: number of k points= 32 temp-7.out: number of k points= 32 temp-8.out: number of k points= 16 temp-9.out: number of k points= 16 I think this missing of symmetries will not affect calculation of groud state energy. But if I use this scf calculation results to do phonon calculations, can I get correct phonon band assignment? -- Kun Yin Ph.D. Candidate School of Earth Sciences and Engineering Nanjing University 502 Geological Laboratory Building 22 Hankou Road Nanjing 210093 P.R. China email: kyin.cn at gmail.com ----- Original Message ----- From: "Paolo Giannozzi" <[email protected]> To: "PWSCF Forum" <pw_forum at pwscf.org> Sent: Wednesday, April 22, 2009 2:46 PM Subject: Re: [Pw_forum] improper symmetry analysis > > On Apr 22, 2009, at 8:33 , Kun Yin wrote: > >> I don't know how to fix this "improper symmetry analysis" problem. >> Can you help me? > > item 1.22 of the Troubleshooting section of the user guide > > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
