Dear Stefano, I thank you for the prompt response to my question. Whenever and wherever I need your assistance again I'll let you know. Best wishes, Kingsley Onaiwu
On 9/9/11, Stefano Baroni <baroni at sissa.it> wrote: > Dear Mr. Onaiwu, > > Quantum ESPRESSO can calculate IFCs from first principles, and then it has > small utilities for calculating phonon dispersions from the calculated IFCs. > Of course, it does not make any sense to sense to "change" the IFCs > calculated from first principles, because the ICFs are the *output*, not the > input, of the calculations. Once the IFCs are calculated and stored, as > said, they can be used to calculated vibrational dispersions. Nothing > forbids to change the calculated IFCs for further reuse, provided one knows > what one is doing, and why. > > This being said, it seems to me that the pw forum would be the ideal arena > for discussions such as the present one. For that reason, I am forwarding my > reply to your enquiry to the forum as well. > > Best regards, > > Stefano Baroni > > On Sep 8, 2011, at 11:33 PM, Onaiwu Kingsley Nosa wrote: > >> Dear Stefano, >> I'm presently doing a phonon calculation of graphene in my Ph.D >> research. Please, I'd want to know if there is any way that the >> interatomic force constant can be changed in the Quantum espresso >> code. I'd be grateful of any assistance in this regard. >> Kingsley Onaiwu > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni > (skype) > > La morale est une logique de l'action comme la logique est une morale de la > pens?e - Jean Piaget > >
