[Wien] DOS plots VS band strucutre plots

[Jifeng Sun]

Dear Dr. Blaha,

Thank you for your reply. Your guess is right, I am using LDA+U and those flat bands
are f electrons. But I remember I had -orb switch in x lapw1 -up -band -orb. Anyway, 
I'll double check. Thank you so much.

Regards,
Jifeng

--
PhD candidate 
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical & Biomedical Engineering 
FAMU-FSU College of Engineering
Florida State University
sun at magnet.fsu.edu 

----- Original Message -----
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, December 20, 2012 4:21:43 AM
Subject: Re: [Wien] DOS plots VS band strucutre plots

In general it seems to match quite well, with two exceptions:

i) You have a couple of VERY flat bands, which don't show up in the DOS.

The reason for this is your E-mesh (case.int). The DOS is calculated 
ONLY on this E-grid. And you have so flat bands (f-electrons?) that they 
do not fall on this energy grid, but in between.

Try to decrease the delta-E (case.int) unless you get the desired DOS 
for the flat bands.   (I assume, you are using a "good" kmesh for the DOS.)

ii) On the other hand, I can also see some DOS at an energy, where you 
don't have bands ....
This leads me to speculate that you are using LDA+U or ... ?
And you forgot to add the -orb switch   to     x lapw1 -up -band -orb


PS: Next time create a low resolution jpg file and attach a small file.

Am 20.12.2012 10:11, schrieb wien-bounces at zeus.theochem.tuwien.ac.at:

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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