Thank you so much Nick for your reply. I really appreciate it. My issues are the moment is understanding the appropriate choice for Complex contour integration options and number of gold atoms choice:
1-How can we know that we have chose the right values for each option? 2-Is the approach needed only based on trial and error? 3-Or is there a more systematic method to optimise those options? 4- As for Gold atoms, when I included 48 gold atoms to both left and right electrodes, the results I expected was not shown. My question is would it be best to increase number of atoms to 96 gold atoms as electrode? Or would it be best to keep the 48 gold atoms but include another 48 as buffer atoms? Thank you very much again and looking forward to any reply. Any contribution would be valuable. EL-Abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group | School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 ________________________________ From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of Nick Papior <nickpap...@gmail.com> Sent: Friday, 14 September 2018 4:47:15 PM To: siesta-l@uam.es Subject: Re: [SIESTA-L] Concerning siesta 4.1b3 Which commands are you in doubt of? The manual describes the effect of all the flags in the fdf input. Typically the default values are good, however, sometimes it may be advantageous to adapt some flags. Any recommendations from the community to improve the manual are highly welcome! And since Siesta is now open-source *any* body can make a merge request if they have ideas for the manual! If you find an inconsistency or something that you think could be better explained, please let us know through a merge request. Den tor. 13. sep. 2018 kl. 22.03 skrev El-abed Haidar <ehai2...@uni.sydney.edu.au<mailto:ehai2...@uni.sydney.edu.au>>: Good morning I was just wondering if there is a website or tutorials concerning how to use the latest transiesta version in siesta 4.1b3. The reason is that on the manual it does not describe specifically how to use the new commands. I read some examples but do not know why or how to use them. I used the utility to convert fdf files from older version to latest version but do not understand. Was hoping for more information than the manual itself if possible. Any help would be beneficial. El-Abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group | School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 -- Kind regards Nick
