I have obtained negative PDOS for some orbitals of my system. is it reasonable?
I want to investigate the crossing point of potential energy diagrams in singlet and triplet states for some molecules by rigid scan computation. When I used guess=always keyword in route section,...
05 June 2017 8,566 7 View
Hi. I am trying to find out the structure of a transition statefor a decomposition reaction (HXeXeF→HXeF+Xe)by using QST3 and I get the following error:Inconsistency: ModMin= 2 Eigenvalue=...
07 August 2015 6,747 0 View
I tried four trials of the same Copper Phosphides sample in Alkaline medium ( 0.5M KOH) with Hg/HgO reference electrode and Pt as counter electrode. I used 0.001 V/s scan rate for first three...
10 August 2024 3,629 1 View
We have observed that tube to tube sheet joint leaked in our boiler and needs to overcome same by knowing the root cause.
08 August 2024 3,161 0 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 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
I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...
07 August 2024 2,283 2 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 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
I am currently using CASTEP version 2020. When I want to run optical properties calculations with spin-orbit coupling(SOC), I encounter the following error in a pop-up window before the job gets...
02 August 2024 2,890 0 View
All plants are green but some of these plants becomes yellow. I did not found any reason. Please help me to find out the real problem.
01 August 2024 589 4 View