It is always adviced to perform single point calculations for optimization of a single bulk atom and also for optimization of molecules. Can anybody explain the reason behind it.
I am studying the stability of a system using ab initio molecular dynamics simulation (as implemented in VASP) at temperature of 500 K in the NVT ensemble with 1 fs time step. I find that the...
01 February 2018 4,140 6 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
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
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
I am trying for the structure optimization via Gaussian16 DFT calculation, for a system consisting of C,H, N, O and Ce atoms. Where I am using B3LYP/ 6,311G(d,p) C, H, N and O and B3LYP/SDD for...
30 June 2024 9,979 4 View
I want to perform DFT calculations for a triple cation mixed crystal. Which software is preferable and free?
28 June 2024 5,255 2 View
I am very new to the material modelling in GDIS. So, I want to learn how to model a nanostructure specifically core-shell in GDIS.
28 June 2024 5,224 0 View
i want to do DFT calculations for a triple cation mixed crystal. Can somebody help me in this regard?
27 June 2024 1,804 0 View
I have seen during DFT calculation some authors comment that LDA/GGA functional overestimates/underestimates the band gap/lattice constant of some materials. Before going to the main calculation,...
25 June 2024 3,412 9 View