Re: [SIESTA-L] Band Structure and PDOS results not matching

[Nick Papior]

Dear Suman,

Without data (plots) or fdf file it is very difficult to help you.
It could be that your smearing parameter is too large.


2018-01-24 15:13 GMT+01:00 Suman Chowdhury :

> Dear SIESTA User,
>
> Recently I am getting some confusing results by using SIESTA. While
> plotting a band structure I am getting a band gap which is quite large.
> However, when I am trying to plot its corresponding total partial density
> of states (PDOS), I can clearly see that there is no existence of any band
> gap. But interestingly the component PDOS are giving the required band gap.
> The problem is with the total PDOS. Do any of you have any idea about these
> kinds of results...
>
> --
> *Dr. Suman Chowdhury*
>
>
>
> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79,
> West Bengal, India.*
> * Ph no-+91-9830512232 <+91%2098305%2012232>*
>
>


-- 
Kind regards Nick

Re: [SIESTA-L] Band Structure and PDOS results not matching

[sauluck]

For energy gap look at TDOS not PDOS


> Dear SIESTA User,
>
> Recently I am getting some confusing results by using SIESTA. While
> plotting a band structure I am getting a band gap which is quite large.
> However, when I am trying to plot its corresponding total partial density
> of states (PDOS), I can clearly see that there is no existence of any band
> gap. But interestingly the component PDOS are giving the required band
> gap.
> The problem is with the total PDOS. Do any of you have any idea about
> these
> kinds of results...
>
> --
> *Dr. Suman Chowdhury*
>
>
>
> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79,
> West Bengal, India.*
> * Ph no-+91-9830512232*
>


-- 
Prof. Sushil Auluck  Phone:+91-512-6797092/6148
Department of Physics  +91-512-6798177(Home)
Indian Institute of Technology   Cell :+91-9305548667
Kanpur 208016 (UP)   Fax  :+91-512-6790914
IndiaE-mail:saul...@iitk.ac.in
 ...:saul...@gmail.com
http://www.nplindia.org/prof-sushil-auluck
http://www.iitk.ac.in/phy/index.php/component/content/article/2-uncategorised/124-sushil-auluck
http://www.iitk.ac.in/phy/People/phy_facvis.html
http://www.iitk.ac.in/phy/New01/profile_SA.html
http://www.iitk.ac.in/phy/index.php/people/faculty
http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck
...
~

[SIESTA-L] DFT-1/2 Method

[berna uyanık]

Hi. I wonder is there an unpublished siesta version which is contains
DFT-1/2 method implemented by Kohn and Sham?
Sincerely,
BernaUyanık

[SIESTA-L] SUBSCRIBE SIESTA-L Berna Uyanık

[berna uyanık]

Re: [SIESTA-L] DFT-1/2

[Leonardo Fonseca]

You don't have to adapt the code. All you need is to generate the
self-energy potential and add it to the anion's PP. Then the siesta run
will be executed as usual. Only remember that LDA-1/2 is not for the
relaxation of atomic positions, only for correcting the band gap by
removing at least part of the spurious self-interaction. Any atomic
relaxation, if necessary, should be performed prior to the inclusion of the
self-energy potential.

2018-01-23 19:13 GMT-02:00 berna uyanık :

> Hi. How can DFT-1/2 method be adapted to siesta?
>
>

[SIESTA-L] DFT-1/2 vs DFT-U

[berna uyanık]

Hi, again. I used both DFT-1/2 and DFT-U methods to calculate ZnO band gap.
I think the first method is more succesful. Then, siesta should include
DFT-1/2 method. Best.