I want to calculate the optical, transport and electronic properties of my material. GGA underestimate the bandgap. I tried GGA+U but the bandgap is still underestimated and also when I tried to use it to calculate the restivity for example using EPW they say that DFT+U is not yet implemented. So...

I am trying to model isolated structures such as quantum dots or molecules in Quantum ESPRESSO (QE). QE uses 3D periodic boundary conditions (PBC) by default. That's why in order to reduce any interaction between the molecule and its images/replicas, we use very large supercells. Now, according t...

People I was making some calculations in QE and one of them failed. In the CRASH file said, "starting_magnetization needs to be set". It is the first time that occurs. When I went to BURAI, I saw it section in SCF calculation: What is it and how do I know the values for each section since it is ...

I have been trying to find the binding energy of a water molecule with a crystalline silica slab and want to use vasp. whenever I try to use vasp for this purpose i get this error. Also, can someone point out how to find the binding energy(dispersion corrected) for a succesful vasp run. INCAR fil...