Dear Suman, I think you should solve this yourself.
2018-02-02 5:56 GMT+01:00 Suman Chowdhury <sumanchowdhur...@gmail.com>: > 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 <nickpap...@gmail.com> wrote: > >> 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 >> > > > > -- > *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
