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 gs...@crimson.ua.edu wrote:
Remove -orb from the 'x lapw1' steps:
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
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
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,
On Mon, 2015-04-27 at 13:19 +0530, saurabh samant wrote:
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
Dear WIEN2k users,
I inserted the fermi level for gga+orb+so correctly in case.insp from w2web
as follows:
Header from fecr2s4ggau.qtlup and possible FERMI energies:
ATOM 1: Fe: tot,s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f
ATOM 2: Cr: tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM 3:
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