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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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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