Re: [SIESTA-L] Vacancy formation energy

Ok, but allowing the system to relax with the ghost? I mean, would not the ghost atom have any (artificial) affect to the final optimized geometry? []s, Roberto Veiga - Original Message From: Oleksandr Voznyy <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Wednesday, August 6,

Re: [SIESTA-L] Vacancy formation energy

I think that there is another issue that may be more important. the orbital confining cut-off. Are you using the default PAO.EnergyShift = 0.02 Ry? The default values is way too large... The results can change a lot if you use larger values. In you case I would try with 0.01 Ry and 0.001 Ry. The

Re: [SIESTA-L] Vacancy formation energy

thank you. However, in this case, I think we will have some undesirable contribution to the formation energy thanks to the basis set superposition error, don't you think so? You have to calculate E(63) with the ghost atom in place of the vacancy. P.S. E(64)/64 should be equal (or very close) t

Re: [SIESTA-L] Vacancy formation energy

Dear Pablo: thank you. However, in this case, I think we will have some undesirable contribution to the formation energy thanks to the basis set superposition error, don't you think so? Regards, Roberto - Original Message From: Pablo A. Denis <[EMAIL PROTECTED]> To: SIESTA-L@listser