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

[Paolo Giannozzi]

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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222