The units are states/Ry. Note that to obtain the correct number of
valence electrons in case.outputt, it may eventually be necessary
to use a smaller value for EMIN in case.int in order to include
the semicore states.


On Wednesday 2016-05-18 19:54, Toshiyuki Fukumoto wrote:

Date: Wed, 18 May 2016 19:54:41
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: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Integral of DOS

Dear WIEN2k users,

Thank you very much for your kind answer, Dr. Tran.
Now, please let me ask some other questions.

In the non-spin polarized case,
I also calculated DOS of Ca3SnO with the spin-orbit interaction.
Then, I got the "case.outputt" file with following statements,

NUMBER OF ELECTRONS UP TO EF         :   50.0002

DOS in states/Ry/spin .

However, the unit of DOS was "States/eV"
for the plotted DOS in the "dosplot" tab of the w2w web.

Then, which unit is used for DOS calculation
in this non-spin polarized case, states/Ry/spin or states/Ry ?

Best Regards,
Toshiyuki Fukumoto

On 2016-05-18 22:57, t...@theochem.tuwien.ac.at wrote:
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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--
****************************************
福元敏之(ふくもと としゆき)
博士課程後期1年

名古屋大学 工学研究科 マテリアル理工学専攻
応用物理学分野 田仲研究室(物性基礎工学研究グループ)
〒464-8603
名古屋市 千種区 不老町

E-Mail:fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp
****************************************

****************************************
Toshiyuki Fukumoto
student of Ph. D.

Affiliation :
Solid State Engineering Group(Tanaka Lab),
Department of Applied Physics,
Graduate School / School of Engineering,
Nagoya University.

Adress : Furo-cho, Chikusa-ku, Nagoya, Japan 464-8603.

E-mail : fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp
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