Gerson J Ferreira

3 Questions 6 Answers 0 Followers

Questions related from Gerson J Ferreira

Run Quantum Espresso on both CPU threads and GPU?

I want to run QE on a single computer with these specs: AMD Ryzen 9 7950X 16-Core Processor 64 GB RAM NVIDIA GeForce RTX 3050 8 GB I have QE compiled with QE_ENABLE_CUDA=ON and...

25 April 2024 1,803 0 View

How can I get the correct intrinsic SOC band gap in pristine graphene using Quantum ESPRESSO?

Currently I'm using Optimized Norm-Conserving Vanderbilt Pseudopotential from the link https://github.com/pipidog/ONCVPSP. I'm remember this discussion in the past, and to get the correct value...

15 December 2023 7,657 4 View

Pseudopotential UPF file format details?

I want o read the UPF files from Quantum Espresso in python to extract the projectors and partial waves. Is there a package for this already? Also, where can I find a documentation describing the...

12 February 2022 9,505 4 View