[Wien] Integral of DOS

Thu May 19 11:52:09 CEST 2016

Whatever is the value of EMIN chosen in case.int, the core states
are not included in the DOS, because the DOS in WIEN2k is only for the
band states. Concerning the semicore states treated in the bands,
you may need to decrease EMIN to, e.g., -10 Ry to include
them in your DOS plot.

The units of the total DOS are states/eV/cell (spin unpolarized) or
states/eV/cell/spin (spin polarized).

So, for TiC it is correct to get 16 integrated electrons.

F. Tran

On Thursday 2016-05-19 11:33, Toshiyuki Fukumoto wrote:

>Date: Thu, 19 May 2016 11:33:53
>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 and Dr. Tran,
>
> Thank you so much for taking your time for the advice, Dr. Tran.
>
> However, I am a little confused now because, in mailing list,
> some previous emails say that the unit of DOS is States/Ry/N.
> Here, according to the emails below, "N" is the number of the formula unit.
> (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015586.html ,
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015426.html)
>
> So, for the DOS of TiC, even if the core electrons are not excluded,
> the integral of the DOS does not seem to be greater than 14 (= 28/2).
>
> Is my guess incorrect ?
>
> Actually, if the unit is States/Ry, I can understand the situation.
> I could not get the integral of DOS greater than 16 even with low Emin (~ 
> -100).
> It seems to be difficult to obtain the integral greater than 16
> because the DOS of core electrons is too sharp peak.
>
> Thank you for your help, again.
>
> Best Regards,
> Toshiyuki Fukumoto
>
> On 2016-05-19 16:03, tran at theochem.tuwien.ac.at wrote:
>> 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
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>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>> 
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