[Pw_forum] short consultation about pseudopotentials

IYAD AL-QASIR iyad.ne at gmail.com
Thu Feb 23 01:53:43 CET 2012

Study bulk properties for e.g., SiO2, and see how your results are compared
to experimental data and other calculations using different

Kindest Regards,

On Wed, Feb 22, 2012 at 5:27 PM, stepan <stepanko at gmail.com> wrote:

> 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:
>   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
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Research Associate

Department of Nuclear Engineering
North Carolina State University
Campus Box 7909
2500 Stinson Dr.
Raleigh, NC 27695-7909
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