In your electrode calculation, look for: superc: Internal auxiliary supercell: 3 x 5 x 3 = 45
This should have a 3 along the semi-infinite direction. Your electrode in your attached output does seem too short. Den tir. 10. dec. 2019 kl. 22.03 skrev El-abed Haidar < ehai2...@uni.sydney.edu.au>: > Good afternoon > I really was hoping for someone to explain to me what the error means: > > *Left principal cell is extending out with 480 elements: * > * Atom 19 connects with atom 91* > > I started off with only 3 sheets of gold but that did not work. I added > one sheet for each electrode and still did not work. > I added another 2 sheets to expand each electrodes further but still not > working out. > Please note that the unit cell lattice vectors will only change towards > the c direction which i recalculated. > Could the mistake because I have x and negative coordinates? Could it be > the unit cell vectors are not true. I just was hoping for more explanation > than : > *Electrode connectivity is not perfect, refer to the manual for achieving > a perfect electrode.* > Any thoughts would be highly appreciated. > Thank you! > EL-abed > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group > | School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
