Use the optimised structure with the optimised unit cell. What else? SB > On 3 Jul 2021, at 11:01, Jibiao Li <[email protected]> wrote: > > Dear All, > > I have the same concerns about phonon calculations under pressures which was > posted on > Fri, 09 Dec 2016 23:33:04 > <https://www.mail-archive.com/[email protected]&q=date:20161209> > > To this end, vc-relax calculations with pressures are performed to get a > compressed geometry in the beginning. However, no keywords on external > pressures are required in input files of the subsequent phonon calculations. > In doing so, you actually can not differentiate an optimized structure at a > pressures and the unoptimized structure with the stresse. How do you know the > phonon calculations are truly targeting at a compressed structure at a > pressure. In my understanding, it is simply phonon calculations of an > unoptimized structure with stresses. It's definitely unstable. Shall we still > expect structural stability signatures from the phonon calculations of > optimized structures at pressures. How do we judge stability of a structure > at a pressure from phonon calculations? These questions puzzled me for a long > time. Could any body help me? > > Best > Dr. Jibiao Li, > Department of Material Science and Engineering > Yangtze Normal University > Juxian Dadao 16#, Fuling, Chongqing, China > Email: [email protected], [email protected], [email protected] > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
— Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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