Problems with periodic boundary conditions using G16 - Why the atoms move outside the box and how can i avoid "Total charge is not ZERO" warning?

Hi, I am trying to optimize the unit cell of YPO4·0.8H2O crystal structure using periodic boundary conditions with gaussian16. I am using pbepbe DFT method and LanL2DZ basis set. The calculations...

29 November 2022 941 3 View