[Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level

[saurabh samant]

Respected Peter Blaha Sir,

I have plotted the bandstructure in w2web with the following commands:
1. Create fecr2s4ggau.klist band
2. x lapw1 -band -up -orb
3. x lapw1 -band -dn -orb
4. x lapwso -up -orb
5. edit fecr2s4ggau.insp
6. x spaghetti -up -so
7. plot bandstructure

Sir, eagerly waiting for your help and directions.

Thanking You,
Yours sincerely
Saurabh Samant



On Tue, Apr 28, 2015 at 10:48 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> How did you create the bandstructure plot ? Please describe the sequence
> of commands.
>
> It looks as if you did not plot the spin-orbit splitted bands ?
>
>
> Am 27.04.2015 um 09:49 schrieb saurabh samant:
>
>> Dear WIEN2k users,
>>
>> I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound.
>> The fermi level at the dosplot is at the top of valence band but in the
>> bandstructureplot the fermi level is at the middle of the valence and
>> conduction band. But as far as I know it should be at the top of valence
>> band. So,why is this discrepancy. Plz help to fix this problem. I am
>> also attaching dosplot and bandstructure plot for your reference.
>>
>>
>> Thanking You,
>> Yours sincerely
>> Saurabh Samanta
>> Ph.D. candidate
>> NIT Raipur
>>
>>
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>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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