Mu, The partial core corrections has nothing to do with the kink in the GGA functional when rho > 0. CA stands for Ceperley-Alder exchange-correlation used in the LDA. The functionals and partial-core corrections are two seperate things.
I consider Mark Pederson's paper a must read for partial-core corrections. http://link.aps.org/abstract/PRB/v60/p14132 I would highly encourage you to read up on norm-conserving pseudopotential. This is a good primer for beginners: http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf There may be a newer version of this document in the Quantum-Espresso. On 3/29/07, Mu J. Helien <[EMAIL PROTECTED]> wrote:
Hi, Thank you very much. I have another question. Partial core correction is often used to remove the kink in the potential that is characteristic of the GGA functional. How about LDA functional?Why CA and core correction are used at the same time for the Cu pseudopotential on the Siesta website?Thank you Quoting Marcos Verissimo Alves <[EMAIL PROTECTED]>: > Most probably you could set them to zero, since they are not used anyway. > This is just to keep atom happy; it's not flexible with regards to the > input format. So, there you could have any positive number that satisfies > the format in which atom is supposed to read the input. > > Marcos > > >> Hi everyone, >> I am a new user of Siesta code and have a question about the Na >> pseudopotential on the Siesta website >> http://www.uam.es/departamentos/ciencias/fismateriac/siesta/. >> pg Sodium >> tm2 4.0 >> Na ca >> 0.0 0.0 0.0 0.0 0.0 0.0 >> 3 2 >> 3 0 1.00 0.00 >> 3 1 0.00 0.00 >> 2.95 3.50 2.95 2.95 0.00 0.00 >> I wonder since the d and f orbitals are not considered in the valence >> configuration, why the d and f cutoff radius are still given in the >> input file for generation its pseudopotential? Thank you very much. >> Helien >> > > > -- > Dr. Marcos Verissimo Alves > Post-Doctoral Fellow > Condensed Matter and Statistical Physics Sector > International Centre for Theoretical Physics > Trieste, Italy > > -------- > > I have become so addicted to vi that I try to exit OpenOffice by typing :wq! > > >
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