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.
hi sir, i need an example input script to calculate cluster formation energy of Mo based alloy or just for Molybdnume .
hello. how can I simulate the energy gap of TiO2 nanoparticules?
Good morning. Can you explain how to select suitable k-paths? What is the requirement when we select it? Thank you
How to build polymer structures, or how to input the polymer data files generated from other software?
Is there a way to build nanoclusters?
Is there any recommended literatures to cite when I publish results from MATSQ CALPHAD?
I was doing a simulation of graphene sheet but I I couldn't calculate the stress per atom. How do I do that ?
Hi, Is there any easy way to fix certain selected atoms for DFT and MD simulations in MATSQ? If not, is there any plan to do it? For example, selecting atoms and type "f", and then atoms to be f...
If anyone working on the density of state for high entropy alloy. Please help me in the calculations