Negative lattice Vectors and coordinates
Posted: Tue Feb 15, 2011 7:47 pm
Hi everybody,
I am wondering if anybody could comment on whether or not VASP has any problem or issue in handling a system (unit cell/super cell) that has negative lattice vector components and negative fractional coordinates of the constituent atoms in geometry optimisations, MD, and any post processing single point jobs. I have been hearing that VASP might have got a bit of issue, although nothing really definitive. So, any clarifying comments would be highly appreciated and of much help.
Thanks,
Sankh
I am wondering if anybody could comment on whether or not VASP has any problem or issue in handling a system (unit cell/super cell) that has negative lattice vector components and negative fractional coordinates of the constituent atoms in geometry optimisations, MD, and any post processing single point jobs. I have been hearing that VASP might have got a bit of issue, although nothing really definitive. So, any clarifying comments would be highly appreciated and of much help.
Thanks,
Sankh