[Wien] Integral of DOS

[tran at theochem.tuwien.ac.at]

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.toshiyuki at d.mbox.nagoya-u.ac.jp>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at 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, tran at 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.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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at: 
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> 
>> _______________________________________________
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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.toshiyuki at 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.toshiyuki at d.mbox.nagoya-u.ac.jp
> ****************************************
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