Dr. B. P. Roser,Prof. J.K. Pati, Prof. P.D. Roy
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
I want to know more about REE deposits.
03 August 2024 6,930 2 View
31 July 2024 7,366 1 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 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'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...
18 July 2024 1,794 2 View
Let n∈ℕ, where the function f:A⊆ℝ𝑛→ℝ, 𝐴 is Borel, and (A,d) is a completely seperable space. What is the name of the functions where the graph of f in any (n+1)-dimensional box of A×ℝ is...
17 July 2024 258 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
Recently, we measured EDX/EDS of LaCrO3 crystals synthesized by hydrothermal method, and found that the characteristic energy for La and Cr are nearly the same for all of the noted energy levels....
02 July 2024 4,587 6 View
01 July 2024 6,680 2 View
