[Wien] Integral of DOS

Thu May 19 12:15:55 CEST 2016

Dear WIEN2k users and Dr. Tran,

Thank you so much for your kind help.
Now, all points I could not understand are clear.

Thank you so much, again.

Best Regards,
Toshiyuki Fukumoto

On 2016-05-19 18:52, tran at theochem.tuwien.ac.at wrote:
> 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
>>>>>> 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
>>>>>>
>>>>> _______________________________________________
>>>>> 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
>>>> _______________________________________________
>>>> 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
>>>>
>> _______________________________________________
>> 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
>>
> _______________________________________________
> 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

_______________________________________________
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