Pablo García-Aznar

3 Questions 6 Answers 0 Followers

Questions related from Pablo García-Aznar

Error found when doing TS search in CASTEP with NEB. How can I fix it?

When I try to run a TS search using NEB, I get the following error message: Stopping NEB iterations due to displacements being too small. This is the value it displays, on all NEB images: Max...

18 June 2025 4,020 5 View

Dipole correction in CASTEP is turned off when performing optimization. How to apply correctly?

I am trying to run a simple CASTEP optimization of a slab of a metallic material with dipole correction in order to get the workfunction value. To do so, i added to the .param file the following...

15 January 2025 5,660 0 View

Problem with projected Density-of-States with MolPDOS module in CASTEP. What is MODOS_CHECKPOINT?

I am trying to run a MolPDOS calculation on CASTEP. I followed the tutorial in CASTEP docs (https://castep-docs.github.io/castep-docs/documentation/Delta_SCF/molpdos/), but when I try to run it,...

18 October 2024 1,768 3 View