Juan Andres De la Rosa Abad

3 Questions 9 Answers 0 Followers

Questions related from Juan Andres De la Rosa Abad

How can I make a convergence of DFT calculus in Quantum Espresso?

Hi! I would like to know if someone has a strategy to make a nanosystem converge. I am simulating two nanosystems, NiO and Cu2O. In the case of the NiO, I am using a PBEsol PAW pseudopotential...

25 July 2024 530 10 View

Can I calculate the high and low spin of the material in Quantum espresso?

I would like to simulate the high and slow spin configuration of a metal oxide. I am using QE for it, but in my research, I found that this kind of calculus is not possible. Or if it is possible,...

16 May 2024 6,609 3 View

QE with GPU can be installed in a normal CPU system?

I am trying to install QE with GPU. I used this configure instruction: sudo ./configure --with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/24.1/cuda/ --with-cuda-runtime=12.02 --with-cuda-cc=61...

27 February 2024 1,022 2 View