[Pw_forum] short consultation about pseudopotentials

stepan stepanko at gmail.com
Wed Feb 22 23:27:16 CET 2012


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:

   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.


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