[SIESTA-L] Charged defect states

Dear all, I am doing a calculation on vacansy and defects in ZnO, these vacansies and defects can be charged. Is it possible to give a defect a charge in SIESTA, i.e. give a O-vacansy the charge +1 e? Best regards Peter

[SIESTA-L] How to decide type of bonding

Dear all, Is it possible from the SIESTA-1.3 output to decide what type of bonding there is between two types of atoms, eg if there is a covalent or ionic bond? Best regards Peter -- Peter Klason PhD-student, Room O7120 Physical Electronics & Photonics CTH|GU 412 96 Göteborg [EMAIL PROTE

[SIESTA-L] optical

Dear all, I have used Siesta-0.15 and now I have upgraded to Siesta-1.3 and now I find that the opticalpart (that you specify for calculation of the dielectric function) is missing in the 1.3-version. Why is it so? Best regards Peter -- Peter Klason PhD-student, Room A716 in MC2 Physical