Hi All, SIESTA stores lattice vectors and atomic coordinates in both *SystemLabel*.STRUCT_OUT and *SystemLabel*.XV. In *SystemLabel*.STRUCT_OUT, the lattice vectors are in Ang and atomic positions in fractional coordinates. In *SystemLabel*.XV file the values are different.
What is the unit of lattice vectors and atomic positions in *SystemLabel* .XV? Thanks. -- Changning Niu Address: Mailbox 158, University of Science and Technology Beijing Postcode: 100083 Phone: 86-18901263077 Email: [email protected]
