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Author Topic: HartreeDifferencePotential caculation 2  (Read 54927 times)

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Offline Steven Lin

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HartreeDifferencePotential caculation 2
« 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?
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Offline Anders Blom

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Re: HartreeDifferencePotential caculation 2
« Reply #1 on: September 24, 2025, 00:21 »
This is a perfectly normal graph. Those "fluctuations" are the actual variations of the potential with atomic resolution.
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