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

Again thank you so so much Prof. Nick Papior On Sun, Feb 4, 2018 at 11:44 PM, Nick Papior wrote: > I used PDOS from siesta, just as you said you did in your original post. > > 2018-02-04 17:25 GMT+01:00 Suman Chowdhury : > >> Just let me know

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

I used PDOS from siesta, just as you said you did in your original post. 2018-02-04 17:25 GMT+01:00 Suman Chowdhury : > Just let me know how did you calculate the DOS.. > > On Sat, Feb 3, 2018 at 3:04 AM, Nick Papior wrote: > >> Dear Suman, >>

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

Just let me know how did you calculate the DOS.. On Sat, Feb 3, 2018 at 3:04 AM, Nick Papior wrote: > Dear Suman, > > I think you should solve this yourself. > > 2018-02-02 5:56 GMT+01:00 Suman Chowdhury : > >> Dear Nick Papior, >> >> Thank you

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

Dear Suman, I think you should solve this yourself. 2018-02-02 5:56 GMT+01:00 Suman Chowdhury : > Dear Nick Papior, > > Thank you so so much for your help. Can you help me in this regard about > how I can get the correct coordinates for plotting the band structure??

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

Dear Nick Papior, Thank you so so much for your help. Can you help me in this regard about how I can get the correct coordinates for plotting the band structure?? On Thu, Feb 1, 2018 at 3:56 PM, Nick Papior wrote: > If I run your system without performing cell relaxations

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

If I run your system without performing cell relaxations I find the attached eigenvalues (for the Monkhorst-Pack grid). In this case there is *only* a bandgab of ~0.5 eV. Provided that the cell-relaxation does not change the spectrum drastically then this is what you should suspect in the PDOS.

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

I have just tried to see the variation of TDOS by changing the smearing parameter. But I could not observe any change in it. On Wed, Jan 31, 2018 at 6:44 PM, Suman Chowdhury wrote: > This is the fdf that I have used... > > On Thu, Jan 25, 2018 at 11:40 AM, Nick

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

This is the fdf that I have used... On Thu, Jan 25, 2018 at 11:40 AM, Nick Papior wrote: > 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

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