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

[Gavin Abo]

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 <mailto: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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