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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- _______________________________ 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120222/8edbe8ec/attachment.htm
