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 <[email protected]>: > 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. > > > YASAL UYARI: Bu e-posta mesajı ve onunla iletilen tüm ekler, gönderildiği > kişi ya da kuruma özel olup içerik ve ekinde bulunan tüm bilgi ve görüşler > sadece adres yazarına aittir ve Ankara Üniversitesi’nin resmi görüşünü > yansıtmayabilir. Mesaj size yanlışlıkla ulaşmışsa mesaj içeriğini ya da > eklerini yürürlükteki kanunlara aykırı olarak kullanmayınız, kopyalamayınız, > yaymayınız, başka kişilere yönlendirmeyiniz ve mesajı gönderen kişiyi derhal > e-posta yoluyla haberdar ederek, bu mesajı ve eklerini herhangi bir kopyasını > muhafaza etmeksizin siliniz. Bu e-posta içeriğindeki bilgilerin kullanılması > veya verebileceği muhtemel zararlar nedeniyle Ankara Üniversitesi hiç kimseye > karşı sorumlu tutulamaz. > > 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. _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
