Hi
For a slab calculation I use ibrav=0 and set up my unit cell
such that the last row and column of atoms is omitted.
When using xcrysden I see no overlapping atoms and
am able to get extended cells with the correct number of atoms
etc. I just want to make sure that what I am doing is correct.
Thanks
Vijaya
UNM
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- [Pw_forum] primitive cell for slab calc vijaya subramanian
- [Pw_forum] primitive cell for slab calc Sanjeev Gupta
