QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Steven Lin on September 15, 2025, 16:37

Title: HartreeDifferencePotential caculation 2
Post by: Steven Lin on September 15, 2025, 16:37

Hello, recently I've encountered a problem while calculating the Hartree difference potential. When using LDA, FHI, 300K, and 125 hartree to compute the Hartree plot of Ga₂O₃, the fluctuations are extremely large. When calculating using GGA and MGGA, the fluctuations are also extremely pronounced.
Is there any way to reduce these fluctuations?

Title: Re: HartreeDifferencePotential caculation 2
Post by: Anders Blom on September 24, 2025, 00:21

This is a perfectly normal graph. Those "fluctuations" are the actual variations of the potential with atomic resolution.