Re: [Pw_forum] relaxing a vacancy in diamond

Thanks Giuseppe. Nandan. On Wed, Feb 7, 2018 at 5:49 AM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > > Or just shifting the atoms slightly before starting the relaxation? > > Yes! If the code finds a starting symmetry, it does not break it. > > HTH > Giuseppe > > > Quoting

Re: [Pw_forum] relaxing a vacancy in diamond

> Or just shifting the atoms slightly before starting the relaxation? Yes! If the code finds a starting symmetry, it does not break it. HTH Giuseppe Quoting Nandan Tandon : > Hi, > > I am trying to relax a vacancy in a cubic 512 atom unit cell of diamond. It > has >

[Pw_forum] relaxing a vacancy in diamond

Hi, I am trying to relax a vacancy in a cubic 512 atom unit cell of diamond. It has been seen that the T_d symmetry around the vacancy is lowered to D_{2d}. But my system does not show this because all the atoms (first 4 neighbors) around the vacancy are at identical distances from the vacancy