Re: [Wien] query for elastic constants

Dear Peter Sir, Please have a look at my recent query. Regards Fatima On Mon, Sep 27, 2021, 6:19 PM fatima DFT wrote: > Dear Sir, > Thank you very much for your reply. > Sorry for the late response as I was doing phonon calculation with LDA. > > I found that with LDA, the system shows thermodyn

Re: [Wien] modified analyze_phonon file

Thank you very much ! Am 27.09.2021 um 18:32 schrieb Hamza Bouafia: Dear Prof. P. Blaha, With version 21.1, the precise positions of the atoms are added to case.struct, so the analyze_phonon script (which works with PHONON code) copies, to case.finM, the positions instead of the symmetry opera