Thank you very much for the reply. This is very interesting because I never knew that PDOS siesta should to good extent match PDOS Tbtrans at V=0. My question would be then in order to compare both results they should have really almost the same parameters. But one parameter i feel will be different is usually the K points because in Siesta DFT you would first create the charge density with certain k points. Then increase the K points to find PDOS or am I wrong? Thank you again Nick really appreciate your explanations. 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: Monday, 24 June 2019 8:23 PM To: siesta-l Subject: Re: [SIESTA-L] Thoughts on PDOS siesta vs PDOS tbtrans In general, A 0 bias calculation should yield a somewhat equivalent PDOS in siesta vs. tbtrans. If this is the case it means that you have set up your system in a sufficient manner. This is to say that the electrodes already screen off the junction sufficiently (please spend some time on why this is)! For non-zero bias they are (should) be different. Den fre. 21. jun. 2019 kl. 22.01 skrev El-abed Haidar <ehai2...@uni.sydney.edu.au<mailto:ehai2...@uni.sydney.edu.au>>: Good evening all, I was wondering if anyone could give some insight on the difference between PDOS calculated in siesta as a DFT run vs PDOS calculated in tbtrans as a DFT+NEGF run. Should i expect for example PDOS to be different? Any computational or physical insight would be highly appreciated. Thank you and looking forward to the comments. 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
