[lammps-users] setting input commands for grain boundary simulation

Hi Apurba,
With the correction you mentioned in the input file, its working fine.Atleast, spacings are correct as well as number of atoms are also coming correctly. But I have few questions.
First, by choosing “custom” lattice you are rotating the cell by 45 degree, secondly by choosing “orient” command you are again rotating it by 45 degree in opposite direction, i.e. you are undoing the rotation. Secondly, after rotating the lattice by 45 degree , you should expect that the new basis would be 0.0 0.0 0.0 and 0.707 0.0 0.5, but you have used 0.0 0.5 0.5. Can you please tell me the logic behind doing so.

apurbamandal wrote: