[Wien] Integral of DOS

[tran at theochem.tuwien.ac.at]

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.toshiyuki at d.mbox.nagoya-u.ac.jp>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at 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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