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

[saurabh samant]

Respected Prof. Blaha and Gavin Abo sir,

I followed your suggestions and problem is resolved.

Thanking you again for helping me out.

Yours sincerely,
Saurabh Samant

On Tue, Apr 28, 2015 at 11:57 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  Remove -orb from the 'x lapw1' steps:
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html
>
>
> On 4/28/2015 11:44 AM, saurabh samant wrote:
>
>       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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