Hello. I am writing to ask for short consultation on pseudopotentials usage in Quantum Espresso. I try to simulate Quart-water surfaces using cp.x.
The problem is that I have to specify the pseudopotential in UPF format in the configuration script and I am not very familiar with the topic, so I am afraid that I will use pseudopotentials which are not compatible. So, the part of script where I define them in Quantum Espresso reads: ATOMIC_SPECIES O 16.0d0 O.pbe-van_ak.UPF H 1.0079d0 H.pbe-van_ak.UPF Si 28.0855d0 Si.pbe-n-van.UPF The pseudopotentials are given in files: O.pbe-van_ak.UPF, H.pbe-van_ak.UPF and Si.pbe-n-van.UPF. They seems to be Vanderbilt ultrasoft for the PBE functional, but the last one (Si.pbe-n-van.UPF) has nonlinear core correction property. Since all of them are for PBE functional and ultrasoft they seems to be compatible, but I am not sure about the nonlinear core correction of Si.pbe-n-van.UPF. How do you think, can use them together in calculations? Thank you very much. Stepan
