Yes. :)
Den ons. 3. mar. 2021 kl. 13.21 skrev El-abed Haidar <
ehai2...@uni.sydney.edu.au>:
> Thank you very much.
>
> I think I understand now.
>
> Converge k_{electrode} then k_{TranSIESTA} and from there you increase
> TBT.k to get better pdos and T(E,V)
>
> Thank you!
>
> EL-abed
>
>
>
> El-abed Haidar | Doctor of Philosophy (Science)
> Condensed Matter Theory (CMT) Group| School of Physics
> THE UNIVERSITY OF SYDNEY | NSW | 2006
>
>
>
> *From: *Nick Papior <nickpap...@gmail.com>
> *Sent: *Tuesday, 2 March 2021 6:33 PM
> *To: *El-abed Haidar <ehai2...@uni.sydney.edu.au>
> *Cc: *siesta-l@uam.es
> *Subject: *Re: [SIESTA-L] About TbTrans and K points
>
>
>
> Hi,
>
>
>
> Den man. 1. mar. 2021 kl. 23.50 skrev El-abed Haidar <
> ehai2...@uni.sydney.edu.au>:
>
> Thank you Nick for the reply.
>
> 1. So long story short, 1 1 100 is considered a converged K pt set for
> the electrode but not necessary for the entire system.
>
> No! That was not what I wrote, and it is wrong. :)
>
>
>
> When you said:
>
> 2) start with this k-point sampling for your transiesta calculation and
> check if the electronic structure changes if you further increase k-points
>
> *Does that mean I can just start with TranSIESTA at 1 1 100, then look at
> its total energy or PDOS. Then try 3 1 100, 5 1 100 and so on and do a
> convergence test WITHOUT DOING THE SAME FOR THE ELECTRODES? Is that
> correct? OR should I start from the electrode calculations every single
> time? I am asking that because I was surprised from 1):*
>
> No, as I wrote, start converging the electrodes. *Then* converge
> transiesta.
>
>
>
> Could you please read section 10.5 in the 4.1.5 manual? It has some clear
> steps to do.
>
> 1) converge your electrode transverse k-points, using 100 k-points along
> the semi-infinite direction is fine
>
>
>
>
>
> The reason for all what I have asked is because I assumed number 3 is
> enough to converge my k points but it does not seem to be the case.
>
>
>
> Looking forward to your thoughts Nick.
>
> EL-abed
>
> El-abed Haidar | Doctor of Philosophy (Science)
> Condensed Matter Theory (CMT) Group| School of Physics
> THE UNIVERSITY OF SYDNEY | NSW | 2006
>
>
>
> *From: *Nick Papior <nickpap...@gmail.com>
> *Sent: *Tuesday, 2 March 2021 8:06 AM
> *To: *siesta-l <siesta-l@uam.es>
> *Subject: *Re: [SIESTA-L] About TbTrans and K points
>
>
>
> Like any other DFT calculation you have to converge the physical
> properties with k-points. With TranSiesta + TBtrans this is no different.
>
>
>
> A basic scheme could be this:
>
> 1) converge your electrode transverse k-points, using 100 k-points along
> the semi-infinite direction is fine
>
> 2) start with this k-point sampling for your transiesta calculation and
> check if the electronic structure changes if you further increase k-points
>
> 3) Once you have found a suitable k-point sampling for the electronic
> structure you need to converge the current + DOS in tbtrans, this usually
> takes many more k-points than transiesta. But you shouldn't redo the
> transiesta calculations with these k-points samplings!
>
>
>
>
>
> Den lør. 27. feb. 2021 kl. 22.01 skrev El-abed Haidar <
> ehai2...@uni.sydney.edu.au>:
>
> Good evening everyone,
>
> Sorry if this question has been answered before but I was wondering:
>
>
>
> When we start with a transport study we choose 1 1 100 for electrode and
> then scattering calculations to save time. The reason is to make sure we
> have a large k point set with 100 in the transport direction and as a
> result I get myself some I-V curve.
>
> My question is if I want to increase the number of K points can I start
> with the TbTrans and increase the k points using TBT.k[ a 1 100] with a >1
> ? Or am I suppose to start from the beginning with increasing K points ?
> Why and thank you!
>
> 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/WBCBCANpgjCDo4GmfGbJvG?domain=max-centre.eu/>
> )
>
>
>
>
> --
>
> Kind regards Nick
>
>
>
>
>
>
> --
>
> Kind regards Nick
>
>
>
--
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/)
