I am trying to prepare an input file in the quantum espresso. I want to know how the atomic positions and k points can be described. For example, if I want to do the calculations for Al doped ZnO?
explain your question in brif
I am already using Quantum espresso. Now I want to calculate the elastic constant using the Elastic code. Can anyone suggest the way to do it?
01 February 2015 2,723 1 View
When I am trying to find the theoretical value of Fermi energy of TiO2, I got 9.9520 ev (for crystal). Can anyone tell me what is the exact value of TiO2 ?
07 August 2014 6,540 1 View
I have downloaded quantum espresso v5.0.2 and as per the users doc I have installed it. when I am trying to run si.scf.in using pw.x command I am getting STOP 2 in terminal. As I am a new user...
02 March 2014 9,488 2 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
all math can be traversed by code? all math can be translate to code?
26 July 2024 9,530 0 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
We assume that the cat in a box paradox may allow an additional approach to include multiple cats in the same box. We can now see two seemingly different views, quantum and classical. The...
13 July 2024 8,233 4 View
Hi Everyone , I finished my Master's in Computer Science . I have work experince in IT services and learning cloud tech . I am not a good programmer (Can do if needed) . I like scripting...
10 July 2024 267 0 View
How can anyone develop a theoretical framework that successfully unifies general relativity and quantum mechanics? how this new theory should accurately describe gravitational interactions at...
10 July 2024 5,040 8 View