Dear El-Abed, Den tir. 25. sep. 2018 kl. 22.03 skrev El-abed Haidar < [email protected]>:
> 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? > Only through convergence tests. > > 2-Is the approach needed only based on trial and error? > Yes, convergence tests. > 3-Or is there a more systematic method to optimise those options? > Yes, convergence tests. :) > 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? > That depends on your system and basis functions. > > 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:* [email protected] <[email protected]> on behalf of > Nick Papior <[email protected]> > *Sent:* Friday, 14 September 2018 4:47:15 PM > *To:* [email protected] > *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 < > [email protected]>: > > 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 > -- Kind regards Nick
