[QE-users] Crystal coordinate

[Lorenzo Paulatto]

> By using the xcrysden , in the xsf file structure , the atomin position 
> in angstrom.
> How to convert it in crystal unit.

You multiply by the matrix of the reciprocal lattice vectors in 1/Å (I 
never remember if on the left or on the right, but you'll be able to 
find out with a few minutes of pen-and-paper algebra)

However, I would say crystal coordinates are not ideal to work with 
surfaces, if you want to test convergence with the amount of vacuum.

cheers


> 
> Thanks in advance
> PhD scholar
> Neelam swarnkar
> 
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-- 
Lorenzo Paulatto - Paris