Could some please help me? Could someone send me the whole details for constructing the supercell.
Hello Dr Azam,
I'm a wien2k user. I hope that can help you.
This is my e-mail:
[email protected]
Please describe your question by details and send to me.
Please make a unit cell and replicate it.
Resp. James Sifuna
Thanks sir, now I am able to make a supercell...
Regards
Sikander
Good Sikander (Dr)
just like a unit cell, that is 2x2x2, then make it 8x8x8 . this has 3 unit cells.
Thank you
Thanks sir, for the valuable information.
Dear All For a computational study, I need to have the CIF format of the InP Cubic nano structure. that I will use for simulation.
02 March 2018 9,278 7 View
Dear All what are the advantages and disadvantages using the LMTO method. Regards Azam
04 May 2016 7,861 0 View
Dear All Why we need to do the minimization? I mean when we are doing the calculations, firstly why we do the minimization. Regards Sikander
03 April 2016 4,119 3 View
The stability of the Solar System is a complex subject that blends the classical framework of Newtonian mechanics with the modern insights provided by General Relativity (GR). Understanding this...
07 August 2024 2,569 1 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.
25 July 2024 9,976 3 View
I am an undergraduate mechanical engineering student seeking suggestions on topics related to either thermodynamics, fluid mechanics, heat transfer or renewable energy for my final year project....
24 July 2024 4,058 5 View
I am looking to purchase a photography kit for onsite metallurgical investigations, such as capturing photos of worn areas, hot tears, cold tears etc. Could anyone suggest me a good...
22 July 2024 3,490 2 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??
19 July 2024 8,571 1 View
Image Processing Algorithms, Quantum Computing.
17 July 2024 7,958 2 View
In recent years, quantum computing has emerged as a groundbreaking technology with the potential to revolutionize various fields, including artificial intelligence (AI). AI has already made...
17 July 2024 1,398 3 View