Dear SIESTA users, I have created a Mo and MoS6 vacancies separately in a 6times6 supercell of MoS2 monolayer. However, At the beginning and end of band structure and optimization calculations, I get a difference of Etotal and FreeEng about 6 to 100 meV. I am using DZP minimal basis and GGA-PBE as XC functional. What do you think would cause this difference? And how much is this difference important? Is BSSE the source of this problem?
Best regards Mohammad
