[Pw_forum] short consultation about pseudopotentials

[IYAD AL-QASIR]

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

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:
>
> 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
>
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-- 
_______________________________
IYAD I. AL-QASIR, PhD
Research Associate

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