Re: [Wien] Fwd: Strain

Thank you very much Dr. Martin Pieper. Yes phonon calculations speak about stability of structure but not about breaking point. On Mon, Dec 7, 2015 at 1:22 PM, pieper wrote: > Hello Muhammad! > > A DFT code will not simply say *crack* at some point of strain. Wien2k >

Re: [Wien] Fwd: Strain

Hello Muhammad! A DFT code will not simply say *crack* at some point of strain. Wien2k will always distribute the force you apply according to the perfect translational symmetry of your crystal structure - in contrast to nature where things like cracking or breaking occure at weak links -