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. Secondly, the PDOS is *exactly* reproducing the bandgab in this calculation. 1) I would highly suggest you to perform cell/coordinate relaxations in one directory, then afterwards perform analysis on the relaxed structure, PDOS, band-structure, optical, etc. 2) Possibly your band-structure coordinates are wrong because when I plot the bandstructure for this structure it does not capture the correct band gab (this *has* to be the problem). 2018-01-31 16:35 GMT+01:00 Suman Chowdhury <sumanchowdhur...@gmail.com>: > 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 < > sumanchowdhur...@gmail.com> wrote: > >> This is the fdf that I have used... >> >> On Thu, Jan 25, 2018 at 11:40 AM, Nick Papior <nickpap...@gmail.com> >> 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 Chowdhury <sumanchowdhur...@gmail.com>: >>> >>>> 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- >>>> 700009, West Bengal, India.* >>>> >>>> >>> >>> >>> -- >>> Kind regards Nick >>> >> >> >> >> -- >> *Dr. Suman Chowdhury* >> >> >> >> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 700009, >> West Bengal, India.* >> >> >> > > > -- > *Dr. Suman Chowdhury* > > > > *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 700009, > West Bengal, India.* > * Ph no-+91-9830512232 <+91%2098305%2012232>* > > -- Kind regards Nick
