hi Paolo: thank your reply firstly ,yes, the mode has been recalculate,but there is only new frequency in outfile,no new vibrational vector present which is my wanted. how can i get it ? look forward to your further advise . thank you
2007/11/19, Paolo Giannozzi <giannozz at nest.sns.it>: > > > On Nov 19, 2007, at 8:36 , xu yuehua wrote: > > > i am now computing ir-intensity.and in the input file, i add lo- > > to split . > > and the result is that some vibration frequency is changed > > corresponding > > to the *.dynG. and my question is once adding lo-to split, does the > > vibrational > > model including vibrational vector changed ? if it does, how to get > > the changed > > vector, because i need to plot the graph about the mode . > > program "dynmat.x" recalculates the normal modes: just calculate them > with > lo-to split, save them to file for plotting > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Xu Yuehua physics Department of Nanjing university China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071119/e111574b/attachment.htm
