Thank you everyone!
Regards,
Mohaddeseh
On Fri, Oct 16, 2020 at 7:20 PM Gavin Abo wrote:
> *Additional links to add to that of the previous post of possible interest*
>
> Fermi energy:
> http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html
> https://www.mail-archive.com/wien@zeus.theochem.tu
You put all your k-points into case.klist_band (or let xcrysden do it
for you.
The you run the bandstructure task in w2web or from the command line:
x lapw1 -band
x spaghetti (it creates case.insp if not present)
edit case.insp and put EF into it. Also select lines/dots/color,...)
x spaghett
For gnuplot, search the Internet for examples such as:
https://stackoverflow.com/questions/35105672/vertical-lines-from-data-in-file-in-time-series-plot-using-gnuplot/35110625
https://stackoverflow.com/questions/61800155/how-to-add-vertical-lines-with-label-using-gnuplot
https://stackoverflow.com
Sir, I am using GNU plot.
Maybe you replied for grid lines. I am not asking about it.
>From Quantum Espresso I know that if we give one k-points between two
adjacent points then these two k-points will be like at the same position
and a vertical line will be there between these two k-points.
But
Assuming your using Origin, a vertical line can be added as shown at the
following links:
https://www.youtube.com/watch?v=kFWA0gbg2N4
https://www.originlab.com/doc/X-Function/ref/addline
On 10/16/2020 9:57 AM, fatima DFT wrote:
Dear Sir
How I can choose k-path like below
Γ—X|Y—Γ—Z|R—Γ—T|U—Γ—V
Dear Sir
How I can choose k-path like below
Γ—X|Y—Γ—Z|R—Γ—T|U—Γ—V
I mean the vertical lines.
I got all the points in BZ but I am wondering how these vertical lines are
defined.
Thank you very much
Fatima
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_Additional links to add to that of the previous post of possible interest_
Fermi energy:
http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12066.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12126.html
I made a mistake. This should be: The vacuum level (related to the work
function) has been discussed ...
From: Wien on behalf of Tran, Fabien
Sent: Friday, October 16, 2020 5:32 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Regarding vacuum
Hi,
No. The Fermi energy printed in case.scf (:FER) is the energy of the highest
occupied orbital. The Fermi level (related to the work function) has been
discussed here:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09454.html
https://www.mail-archive.com/wien@zeus.theochem.tu
Unfortunately the Fermi level in Wien2k (and all other levels) are not
referenced to vacuum. The reason is somewhat technical, and involves
subtraction of a mean inner potential to avoid some numerical issues. To
get a reference you will need to do a surface calculation with a true
vacuum and use t
Dear experts,
I was wondering if you guide me whether the Fermi energy is referred to the
vacuum level or not?
In other words, how is it possible to obtain the vacuum level in WIEN2k
calculations?
Thanks in advance for your help.
Regards,
Mohaddeseh
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