[Wien] Integral of DOS

[Toshiyuki Fukumoto]

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
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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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