I want to optimize the unit cell of a molecule crystal. My calculation program require factional coordinates of the system which I extract from the cif file of the moleculeer crystal. However, when I ...
1. What is mechanism of cleave module? For example, when I use FCC with (111) cleave surface, then what is the meaning of the a b c direction? a is ? 2. How can I get BC...
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.
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?