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] Bands at lower energies

A Fermi level is *only* well defined for metallic systems where there are no band-gabs. When determining the Fermi level for gabbed materials it may be arbitrarily chosen in the gabbed region. Often one chooses the fermi level to lie *exactly* in the middle of the gab. However you have to

Re: [SIESTA-L] Bands at lower energies

You can't change/fix were the Fermi level is. The Fermi level is the electron chemical potential, so it depends on the number of electrons in the system. What some people does is to "normalize" it to zero, but this doesn't change its relative position to the bands. They only thing that occurs

Re: [SIESTA-L] wsf.band.max problem

Dear Maryam Jamaati, It is specified by putting the number of highest band you need to calculate fatbands. An example is given below. WFS.Write.For.Bands .true. WFS.Band.Min 1 WFS.Band.Max 10 This gives the information for bands from 1 to 10. Note that WFS.Band.Min represent the band

Re: [SIESTA-L] Bands at lower energies

Dear Sunetra Das, >From your mail I understand that the system is a semiconductor. So, from my >understanding, as far as the Fermi level lies in the gap (between valence and >conduction band), the difference really does not matter. Since in both your >case and in the published case, the Fermi