What is cutoff energy in solid state calculations? And what is difference between cutoff for wavefunction (ecutwfc) and cutoff for charge density and potential (ecutwfc) in the inputs of QE calculation?

I often see some papers that don't use pseudohydrogen passivating the slab's bottom side when doing DFT simulation on the metal oxide's surface, for example, the following description is from a paper about TiO2. It doesn't use pseudohydrogen. The calculated anatase TiO2 bulk lattice parameters o...

I am an undergrad interested in pursuing materials science and trying to identify schools that specialize in it. I came across HPQC Labs in some of the questions on this site and it seems that the moderation team is directly involved. What are some other colleges with a "matter modeling" or "mate...

I am wondering if there is a detailed explanation about how ASE chooses the INCAR tags, since VASP already provides default values for a lot of tags, does ASE choose the default values? There are a few parameters that might be tricky, for example, ISMEAR should be different for different systems,...

I'm trying to model a 2D TMD (transition metal dichalcogenide) nanocrystal on a graphene substrate. I know how to generate 2D TMDs through the MX2 module, and I certainly know how to make graphene on ASE, but I am unsure how to stack the two together. Is there a specific module that could get the...