Just let me know how did you calculate the DOS.. On Sat, Feb 3, 2018 at 3:04 AM, Nick Papior <nickpap...@gmail.com> wrote:
> 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 > -- *Dr. Suman Chowdhury* *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 700009, West Bengal, India.* * Ph no-+91-9830512232*
