Re: [SIESTA-L] Band Structure and PDOS results not matching
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
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
Hi. I wonder is there an unpublished siesta version which is contains DFT-1/2 method implemented by Kohn and Sham? Sincerely, BernaUyanık
Re: [SIESTA-L] DFT-1/2
More than six years ago I exchanged emails with one of the developers of the LDA-1/2. Our communication was interrupted and I couldn´t implement LDA-1/2 using SIESTA as they claim in their papers (the modifications were only in the pseudo and ION files, not in SIESTA code, properly speaking). If you are more lucky, please, share any news with us. The contact data is: Name: Mauro F. S. Ribeiro Jr. e-mail: ma...@vonbraunlabs.com.br e-mail: ribe...@vonbraunlabs.com.br []'s, Camps On Tue, Jan 23, 2018 at 7:13 PM, berna uyanık wrote: > Hi. How can DFT-1/2 method be adapted to siesta? > >
[SIESTA-L] SUBSCRIBE SIESTA-L Berna Uyanık
Re: [SIESTA-L] DFT-1/2
https://arxiv.org/abs/1705.10644 2018-01-23 19:13 GMT-02:00 berna uyanık : > Hi. How can DFT-1/2 method be adapted to siesta? > > -- - - - - - -
Re: [SIESTA-L] DFT-1/2
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
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.
