Re: [SIESTA-L] Na pseudopotential

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-c

Re: [SIESTA-L] Na pseudopotential

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 websit

Re: [SIESTA-L] Na pseudopotential

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,

[SIESTA-L] Na pseudopotential

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 32