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, t...@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.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 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, t...@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.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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SEARCH the MAILING-LIST at:
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