o ,I see ,pherhaps the choice of the crystal axis in PW is different ,so the coordination is different, what I worry is that how I can know the correct coordinations for the next structure in the further unknown work. is there is a correctle and sately way ?
finally thank you for all your relpies > > Wei Zhou wrote: > > in fact, I just get the coordination from the web > > :http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list > > k-vector label Wyckoff position Parameters > > CDML ITA ITA > > GM 0,0,0 4 a m -3 m 0,0,0 > > H 1/2,-1/2,1/2 4 b m -3 m 0,1/2,0 > > P 1/4,1/4,1/4 8 c -4 3m 1/4,1/4,1/4 > > N 0,0,1/2 24 d m.mm <http://m.mm> 1/4,1/4,0 > > and I turn them into Cartesian coordinates and units of 2\pi/a, then I > > I'm sure that the points you gave in the previous email (those leading to > the "wrong" > dispersion) are not correct in cartesian _coordinates_, maybe because the > choice of the > crystal axis in PW and in the database do not coincide, so that you cannot > simply multiply > the crystal coordinates by the PW basis vectors written in cartesian > coordinates. > > Anyway, in the last column here above I see that you have already the > correct cartesian > points in \pi/a units, so why bother? > > > GS > > > plot the phonon dispersion curve , the results is wrong ,it seems the > > coordination dos not correct,then I feel puzzled. > > > > > > > then I feel puzzled, would some one give some idea about this? > > > any help will be appreciated > > > > > > -- > > > ZhouDawei > > > JiLin Universiyt ,ChangChun ,China > > > zdw2000 at gmail.com <mailto:zdw2000 at gmail.com> > > <mailto:zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>> > > > > -- > > > > > > o ------------------------------------------------ o > > | Gabriele Sclauzero, PhD Student | > > | c/o: SISSA & CNR-INFM Democritos, | > > | via Beirut 2-4, 34014 Trieste (Italy) | > > | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it> > > | > > | phone: +39 040 3787 511 | > > | skype: gurlonotturno | > > o ------------------------------------------------ o > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > > > -- > > ZhouDawei > > JiLin Universiyt ,ChangChun ,China > > zdw2000 at gmail.com <mailto:zdw2000 at gmail.com> > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/4e0c583b/attachment.htm
