Is possible module file from materials studio import in DFT (Q. E.) on materials square?
I want to optimize parameters (unit cell, ecutwfc, kpoints) of molecular nitrogen. I would like to know if I need to use spin polarization. In the case it is necessary, what is the difference using to...
Hello Materials Square! I've read your QE blogs and they are very informational. Thank you for it. I hope that you can provide a tutorial for us in calculation of ZPE for the ad...
Hi there, I want to use pseudopotentials that are not available on materials square. I was wondering if I can upload the files somewhere and change the "pseudo_dir" on materials square?
I find that the Quantum Espresso can do the Berry phase calculation to get polarization value. But I don't know how to perform in here. Please let me know how to calculate it. Thanks.
Good morning. Can you explain how to select suitable k-paths? What is the requirement when we select it? Thank you
If anyone working on the density of state for high entropy alloy. Please help me in the calculations
someone was recommending to us to use the exchange-correlation potential of the b3lyp type for calculations. Are there pseudo-potentials for quantum espresso developed using this method?
Is there any tutorial showing how to calculate the optical properties of materials using quantum espresso?
Hi, Did anyone know how to overlay several DOS from different calculations?