Dear Paolo: Thanks very much for your advices. When the pseudopotentials were changed without amendment of the ecutrho parameter, the error may be caused by my carelessness!!!
Wang Di 2011/3/22 Paolo Giannozzi <giannozz at democritos.it> > On Tue, 2011-03-22 at 20:25 +0800, Wang Di wrote: > > > ecutwfc = 80 , > > ecutrho = 640 , > > you shouldn't specify a value for ecutrho different from 80*4 = 320 > unless you have ultrasoft pseudopotentials .. > > > Li 6.94100 03-LiLi.GGA.fhi.UPF > > O 15.99940 08-O.GGA.fhi.UPF > > B 10.81100 05-B.GGA.fhi.UPF > > ...which you do not have, and in any case... > > > lraman = .true., > > ...are not impolemented for Raman calculations > > 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 > -- ----------------------------------------------------------------- *Wang Di** The Crystal Lab,* *AnHui Institute of Optics and Fine Mechanics, *** *Chinese Academy of Sciences,** No350. , Shushanhu Road, Hefei, 230031, China**, E-mail: WangDiean at gmail.com** ,* ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110323/77450498/attachment.htm
