Hi,

The DOS does not include the core electrons.
28 electrons minus 12 core electrons = 16

F. Tran

On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote:

Date: Wed, 18 May 2016 15:46:54
From: Toshiyuki Fukumoto <fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Integral of DOS

Dear WIEN2k users,

I would like to ask a question about the DOS calculations with WEIN2k.

I calculated the DOS of TiC following the user guide and
ascertained that the behavior of DOS corresponded with that in the user guide.

Also, I tried to check wether or not the integral of DOS is correct.
While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8),
however, the integral of DOS in "case.outputt" shown below is 16,

NUMBER OF ELECTRONS UP TO EF       : 16.0002 .

My question:
Although, it is said that the number of electrons can be underestimated
in previous email titled "[Wien] missing electrons"
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html),
is it overestimated in this case?

Or do I seem to misunderstand something ?

Thank you very much in advance for your kind answers.

Best Regards,
Toshiyuki Fukumoto
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