Messages

1

General Questions and Answers / 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?

2

General Questions and Answers / HartreeDifferencePotential caculation

« on: August 30, 2025, 13:03 »

Hello, I recently wanted to reproduce the results from this tutorial: https://docs.quantumatk.com/tutorials/ag_si_interface/ag_si_interface.html, but I encountered an issue when calculating the HartreeDifferencePotential. I used the provided `device.py` script and configured the calculator exactly as described in the example. However, after the calculation completed, the output showed the following pattern: the potential values at both the start and end points are 0 eV, while the potential in the middle region is exceptionally large. Additionally, there are no signs of convergence even after 400 steps. Should I try increasing the number of steps to see if convergence can be achieved, or is there a mistake in my calculation settings?\