[Pw_forum] about the influence of lo-to split on the vibrational model

[xu yuehua]

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
>
>
>
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-- 
Xu Yuehua
physics Department of Nanjing university
China
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