[Pw_forum] phonon at a specifiec point

Paolo Giannozzi giannozz at nest.sns.it
Thu Oct 12 11:18:10 CEST 2006


On Oct 10, 2006, at 11:53 , Ezad Shojaee wrote:

> performing phonon calculation at a speciefic point, it seems that  
> the program writes the values of phonon frequencies in the output  
> file , at the end of all. if i want to know the value of first mode  
> during the calculation  where should i search for ?

what do you mean by "the value of first mode during the calculation"???
You can have the values of the dynamical matrix elements, but phonon
frequencies are not available util the end of the calculation and the
diagonalization of the entire dynamical matrix

Paolo





More information about the users mailing list