So in siesta version 4.1,if i am studying a system along z direction or A3 (which means it has to be periodic infinitely along A1 and A2)
i have to make sure i have 2 kpoint blocks, one for transiesta and one for tbtrans (%block TB.kgrid_Monkhorst_Pack)?? with both [1 1 100] I figured that from my output and this comments below. [cid:af8273d8-6676-464d-a55e-fbb49cf4993b] My question is why does it do that automatically? I assumed the k points have to be consistent through out the 3 steps. [cid:722c1f1b-a1a9-4763-89ea-b6cd120476c8] The reason i am asking is because i would expect then not only the current (consequently transmission) but also the PDOS. Would really appreciate if you have the time if you addressed for the same system what would happen to the current and PDOS for different K points ( both transiesta and tbtrans). Thank you and really appreciate your reply! 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: Wednesday, 11 March 2020 6:37 PM To: siesta-l <[email protected]> Subject: Re: [SIESTA-L] Concerning K points in siesta, transiesta and tbtrans Please see this discussion: https://www.mail-archive.com/[email protected]/msg09386.html<https://protect-au.mimecast.com/s/2gR9CyojxQTrWpqlhZlQSn?domain=mail-archive.com> Den tir. 10. mar. 2020 kl. 22.10 skrev El-abed Haidar <[email protected]<mailto:[email protected]>>: Good afternoon, I was doing transiesta and tbtrans calculation with siesta 4.1-b4 version I wanted to find the DOS and PDOS for the system and it looked weird and then i found out in both transiesta and tbtrans the k points were 1 1 1 instead of my defined 1 1 100. IS there a reason for that? will that affect the current value? if it is wrong then what should I do to fix it? Thank you and looking forward to your thoughts 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/<https://protect-au.mimecast.com/s/VJ9ECzvkyVCMB7Q0fXkqyC?domain=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/)
