The usual suspects: - you have a synatx error in your FDF file - you reading a XV file where the lattice constant is 1 bohr - you haven't read the manual
If you attached your FDF file the diagnostic would be easier. Riccardo ----- Original Message ----- From: "root" <[email protected]> Hi all, I have set LatticeConstant parameter to 1 Ang in my simulation. But SIESTA overwrite my setting and set it to 1 Bohr during simulation. It is really irritating. Anyone know why this happens?
