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.

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

[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 I wonder is there an unpublished siesta version which is contains DFT-1/2 method implemented by Kohn and Sham?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

[SIESTA-L] SUBSCRIBE SIESTA-L Berna Uyanık

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

[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.