Amir Eskanlou

2 Questions 2 Answers 0 Followers

Questions related from Amir Eskanlou

Why VASP MD Crashes with ALGO = Fast ?

Hi, I'm doing molecular dynamics on a 168 atoms system with a 20 A vacuum. To speed up my calculations, I set ALGO = Fast tag in INCAR, but surprisingly VASP crashes momentarily!. I have done a...

26 January 2021 10,134 3 View

What form of a multivalent metal ion should I use in my DFT study?

I want to study the effect of Al3+ ion on the adsorption behavior of a chemical reagent (e.g. fatty acid collector) on a mineral surface. The question that arises here is that what form (chemical...

11 December 2020 9,380 3 View