Hi Nikos,
energies are relative, so nothing wrong in principle. But you cannot do
anything meaningful if you do not study first materials simulations and
electronic-structure methods, and try out some simple cases.
A few pointers:
Hi All,
I am very new to DFT calculations and Quantum Espresso. I am using the
Quantum Mobile Aiida Quantum Espresso distribution to perform scf DFT-D3
calculations for ROY structures, however the energy I am getting is very
low (~-4 eV). The parameters file for the calculation is the
