Dear Guangping, Could you post the FDF and OUT files of your periodic system that gives 1 in the periodic direction for the Internal auxiliary Supercell?
Riccardo ----- Original Message ----- From: "Guangping Zhang" <[email protected]> To: "siesta-l" <[email protected]> Sent: Friday, January 20, 2012 4:16:31 PM Subject: Re: Re: [SIESTA-L] Transiesta: length of electrode unit cell Dear Riccardo, I used to think as what you have said. But when you put up this question, I look up the third number for the scattering region calculation. I usually find it to be 1, this number come out from siesta while it is periodic in z diretion. So this question I think need to be further discussed. I agree what have been discussed on the max radii of the orbital and the length of the unitcell of the electrode. Best Guangping 2012-01-20 Guangping Zhang 发件人： Riccardo Rurali 发送时间： 2012-01-06 03:37 主题： Re: [SIESTA-L] Transiesta: length of electrode unit cell 收件人： siesta-l 抄送： Dear Guangping, ----- Original Message ----- Would you like to explain me what the "Naive supercell factors" and "Internal auxiliary supercell" actually mean? They are puzzling me a lot. I don not think 2 mean there is only interactions between the nearest unitcells. Like what Yunpeng said, he got 1. Is that mean there is not any interactions between the nearest unitcells? That is definitely not. So I wondering what their exact meaning. I have searched much, but have few results. I don't know about Naive supercell factors (actually I never noticed the line so far...), but in the case of Internal auxiliary supercell I am prety sure that this is exactly what it means. If you run a calculation for an isolated atom or molecule, so that "System type = molecule", the Internal auxiliary supercell is 1 x 1 x 1. If Yunpeng has a 1 as third number, my guess is that the coordinates (or most lilely the lattice vectors) of his electrode are not correct. Riccardo
