Hi FeOs team,
Thank you for maintaining such a great package!
I am currently working with 2D and 3D DFT calculations using feos.Pore2D and feos.Pore3D, but I frequently run into convergence issues (see attached input script): RuntimeError: DFT did not converge....
Could you please consider adding a few minimal 2D and 3D DFT examples to the repository or documentation? It would be extremely helpful to see recommended setups for initial density fields and solver configurations for higher-dimensional systems.
Thank you very much for your time and assistance!
Best regards,
Y.Y.
Test_2D_Adsorption.ipynb
Hi FeOs team,
Thank you for maintaining such a great package!
I am currently working with 2D and 3D DFT calculations using feos.Pore2D and feos.Pore3D, but I frequently run into convergence issues (see attached input script):
RuntimeError: DFT did not converge....Could you please consider adding a few minimal 2D and 3D DFT examples to the repository or documentation? It would be extremely helpful to see recommended setups for initial density fields and solver configurations for higher-dimensional systems.
Thank you very much for your time and assistance!
Best regards,
Y.Y.
Test_2D_Adsorption.ipynb