[Wien] Bandstructure calculation of Bi

[Carrier, Pierre]

Hi,
 
So, in order to get a spin-orbit band structure using the command line, at least the following procedure works (but probably not optimal) :
 
run_lapw -so
(( generate the bands in <case>.in1[c], and change INPUT file from 4 to 5, or use -band ))
x lapw1 [-c] -so [-band]
x lapwso -so               (I'm not totally sure about the necessity to put -so here, but it generates properly the <case>.energyso file you want)
x spaghetti -so           (don't forget the -so flag here, because it will read the <case>.energy file that also exists (because of the second step; x lapw1) and 
                                 you will not get the SO bands from the <case>.energyso file you want to read ).
 
Good luck,
Ciao!
Pierre 
-----Original Message-----
From: Jorissen Kevin [mailto:wien-admin at zeus.theochem.tuwien.ac.at]On Behalf Of Jorissen Kevin
Sent: Thursday, June 03, 2004 7:01 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: RE: [Wien] Bandstructure calculation of Bi



A possible stupid mistake :
w2web doesn't know that you've been using -so.  It remembers things like parallel and spin polarization, but *not* spin orbit coupling.
So if you just click the buttons in w2web to make the spaghetti, you're probably still using vector-files instead of vectorso-files.
Solution : go to the commandline, and use the -so switch.
 
Kevin.
 
 

-----Oorspronkelijk bericht----- 
Van: Jakob B. Wagner [mailto:wagner_j at fhi-berlin.mpg.de] 
Verzonden: wo 6/2/2004 2:06 
Aan: wien at zeus.theochem.tuwien.ac.at 
CC: 
Onderwerp: [Wien] Bandstructure calculation of Bi



Hi all

I'm working on bandstructure calculation on semimetallic Bi with the A7
structure.
According to X. Gonze (PRB v41, p11827 (1990)) is the spin-orbit coupling in
Bi significant and band-splitting is observed around the Gamma-point.
I have tried to add a relativitic local orbital and running the scf-cycle
including the spin-orbit interaction, but without any observable changes in
the bandstructure compared to the one cacluated without spin-orbit
interaction.

Does anyone have any experience with calculations on bismuth or knowledge of
a step by step tutorial dealing with spin-orbit coupling calculations in
Wien2k to rule out some of the (stupid) mistakes I'm fighting with?

Jakob

------------------------------------------

Jakob B. Wagner, Ph.D.
FHI-MPG Berlin

----------------------key:1-0.0735-11600-23.05:fhi--------------------

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040603/7a038ada/attachment.html