Den tir. 2. jul. 2019 kl. 22.01 skrev El-abed Haidar < ehai2...@uni.sydney.edu.au>:
> THank you again for the reply Nick > I wanted to ask you then if PDOS siesta vs PDOS Tbtrans(V=0) are NOT > similar which means that the system is not sufficiently built: Does that > mean all results (T(E), current and PDOS) are not physical? > Probably yes, this would be a first guess. I.e. you should try and increase the system size. > IF so could it be because Transiesta and thus Tbtrans are z coordinate > sensitive (in a sense that I should always build my system in an increasing > z order)? > They are not z-coordinate sensitive. > Thank you and looking forward to your reply! > 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>: > > 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 > -- Kind regards Nick
