Sir, How can we select pseudopotentials and other parameters (e.g., conv_thr, electron_mix, etc.) based on our atomic system, research requirements, and computational cost? Please suggest books or other resources to help me create a valid input file that balances reliability and efficiency.
Pseudopotentials are chosen based on the material you are studying. There is no strict or universal rule for selecting them. However, it’s essential to ensure compatibility with the functional (e.g., PBE, LDA) used in your calculations. For convergence thresholds, a commonly used value is or tighter, depending on the accuracy requirements of your study. I suggest visiting the Quantum ESPRESSO (QE) website and referring to the documentation. It provides detailed explanations of each input card and parameter, which will help you create a well-balanced input file.
Great video sir
Sir, How can we select pseudopotentials and other parameters (e.g., conv_thr, electron_mix, etc.) based on our atomic system, research requirements, and computational cost? Please suggest books or other resources to help me create a valid input file that balances reliability and efficiency.
Pseudopotentials are chosen based on the material you are studying. There is no strict or universal rule for selecting them. However, it’s essential to ensure compatibility with the functional (e.g., PBE, LDA) used in your calculations.
For convergence thresholds, a commonly used value is or tighter, depending on the accuracy requirements of your study.
I suggest visiting the Quantum ESPRESSO (QE) website and referring to the documentation. It provides detailed explanations of each input card and parameter, which will help you create a well-balanced input file.