[QE-users] Guidance Required for modelling CO2 adsorption on CaO

Hello Team, I need some guidance for modelling CO2 adsorption on CaO surface. My sample is Ni/CaTiO3/CaO and CO2 is captured in the CaO. Bulk phase is calcite (CaCO3) and the surface is monodentate carbonate. I want to build this model using DFT, but don't know where to start. Could you please t

Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data

Thank all you for your help. I have figured out the method for calculating the Stiffness matrix after reviewing the Excel file references. Now, I have a question. I have relaxed my structure and now aim to deform its cell. I understand the need to adjust cell angles and edges when stress is i

[QE-users] [QE-GPU] High GPU oversubscription detected

Dear Quantum Espresso Experts, I am encountering an unexpected message regarding GPU oversubscription when running pw.x with GPU on an HPC system. The system has 4 GPU cores per node. I did not receive any warnings when running calculations with 1 node and 1 GPU (ntasks=1, npools=1) or with 1