[QE-users] [DKIM Failure] Re: 2D Band structure calculation attempt

[Saim Egemen YÜCEL]

Hello Simon, thank you for your fast response, I appreciate it. I tried what you suggested and it worked! 

I attached the results if you want to see. I fell much closer to the result. But now what should I do for the accurate result. The result shows that it act like metal but it should be indirect semiconductor. Should I increase the k-point numbers in scf-nscf calculations or does it need some correctness like DFT+U, DFT3 etc. (My knowledge on these topics is limited.)

Thank you!

Best regards,
Egemen


----- Original Message -----
From: "Simon Imanuel Rombauer" <simon.rombauer at student.uni-augsburg.de>
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Sent: Wednesday, December 11, 2024 10:58:47 PM
Subject: [DKIM Failure]  Re: [QE-users] 2D Band structure calculation attempt

Hello,

I belive you should set 
K_POINTS crystal
to 
K_POINTS crystal_b
when you want to provide the K-points in the way you did on your bands input file. Try this and see if it fixes your problem.

Best,
Simon


Am Mittwoch, Dezember 11, 2024 19:23 CET, schrieb Saim Egemen YÜCEL <20290601 at ogrenci.ankara.edu.tr>:

> Hello everyone newbie here, I am trying to calculate the band structure for 2D GeSe. As you can see, I am getting a result. (Don't worry about the k-points, I didn't name them correctly.) In the second picture, you can see the band structure graph I got from materialscloud. I couldn't understand the reason for my mistake. I think I made a mistake while determining the k-point. I would be very happy if you could help me with this. Thanks in advance :) 
> Input documents are attached. 
> 
> I am working on this since the last summer. I am an undergraduate student who has just entered this field. This is a very important study for me, I would be very happy if you could spare some of your valuable time. 
> 
> 
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DISCLAIMER: This e-mail and all the annexes attached to it are dedicated to the persons or institutions they have been sent to and the information and opinions in this e-mail and the attached files belong only to the writer of the address and they may not reflect the official opinion of the Ankara University. If this e-mail is delivered to yo mistakenly do not use, copy, extend and transfer the content of the message or its annexes to other people and after informing the person sending the e-mail immediately delete the e-mail and its annexes without saving any copy. The Ankara University can not be seen responsible against anybody for the use of information and possible damages given within the content of this e-mail.
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