Hi, There must be some issue with your input. Could you share it?
Regards, Alberto ----- El 28 de Marzo de 2022, a las 02:52, Francisco Garcia garcia.ff....@gmail.com escribió: | Dear Users | | I performed a series of single point energy calculations on an FCC crystal by | varying the lattice constant. I'm trying to generate data points to optimize | the lattice constant | | I was expecting the force on each atom to zero by virtue of crystalline symmetry | (no internal degree of freedom). But to my surprise, the forces are not zero. | Increasing the Mesh cutoff from 300 Ry to higher values didn't help either. How | is it possible for the atomic forces in a crystal to be non-zero? | | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
