Q. How do I set up a Pseudopotential file?

A. You can modify the Pseudopotential(PP) file that is set by default in ‘Account > Platform Settings (Pseudopotential)’.

1. Quantum Espresso
Set the default pseudopotential of the Quantum Espresso module. Select the desired library and pseudopotential set. Next, click the ‘Change All’ button to change all files to the pseudopotential set. You can change the desired file on the list of right. Click the Save button after changing. For the detail for the Pseudopotential, please refer to Quantum Espresso official documentation.

The potential file of the SIESTA module basically uses Norm-Conserving PP. Materials Square provides potential files for the well-known CA(=PZ) and PBE functionals. However, we are not responsible for its suitability for your specific system.
We recommend that pseudopotentials and basis sets be tested and used in well-known situations before using them in your system. Especially if you are using a different potential type, please be sure to upload a file that you have personally created and test it before using it.

For detailed information on setting up pseudopotentials, please refer to the following blog post: [MatSQ Tip] How to Set Up Pseudopotential