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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
