Hello,
when making calculations using Burai Quantum Espresso, this message appears
Try setting Core =1 and Threads =4 in Job prompt and run again. Check the attached image for visual clarification. Ignore Threads =12.
Unfortunately, our suppliers do not have methyl iodide available for Quaternization. As a result, I am currently exploring alternative methods to carry out this reaction.
29 January 2024 5,451 0 View
We know that gold can make a dative bond with thiol group. Can someone tell me if stainless steel do the same
10 December 2021 436 5 View
I want to explain and refrence
23 March 2020 8,769 6 View
Could anyone propose a method to measure the effect of drugs in reducing or increasing the secretion of saliva in laboratory ?
01 January 2019 9,677 0 View
I have prepared a pH-responsive polymer attached to an anticancer agent and now I am looking for a method to exam the activity of this formula in the lab, So if anyone suggests a method to measure...
01 January 2019 459 3 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
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
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
Quantum computing
09 July 2024 4,269 1 View
Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...
09 July 2024 9,541 5 View