QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: staykov on June 3, 2020, 09:55

Title: ATK vs VASP benchmarks
Post by: staykov on June 3, 2020, 09:55

I wonder is someone performed benchmark test between VASP and ATK?

my quick try on 24 core machine for bulk SrTiO3 10 10 8 kpoints, scf-only and similar settings gives 54 sec ATK-LCAO, 336 sec ATK-PAW, and 374 sec VASP. I was surprised to see faster performance in the PAW methods for ATK. I guess, bulk is easy and convergence problems might appear for LCAO for complicated nanostructures so there VASP or ATK-PAW might turn more useful. 

Title: Re: ATK vs VASP benchmarks
Post by: Nordland on June 4, 2020, 08:34

As a rule of thumb and of course, somewhat anecdotal, LCAO performs best for large and complex structures, where PW solutions perform best for smaller systems.