Dear Chenggang Zhou, You cannot use LDA pseudopotential in GGA calculations. However, you may try to generate GGA pseudo using the same cutoff radii and core/valence electrons as were used in LDA pseudo generation. Just replace "ca" by "pb" (or another GGA pseudo) in pseudopotential input file. In my case it gave a GGA pseudo which gives reasonable results for lattice constants and bulk modulus. However, I cannot guarantee that it will work in your case.
best regards, Yurko On 06/05/07, Chenggang Zhou <[EMAIL PROTECTED]> wrote:
Dear All, I want to calculate the Palladium system using GGA/PBE of siesta. I tried many times to generate GGA/PBE pseudopotentials of Pd using ATOM utility. But none of them can yield consistent cohesive energy of bulk Pd ( 3.89 eV) of experimental value. There is a well-tested LDA/CA pps at SIESTA official website. Can I just use that pps for GGA calculation? Or, could anybody kindly tell me how can I get a good GGA/PBE pps? Any suggestions or solutions would be greatly appreciated. Thanks in advance. C. Zhou
-- Yurko Natanzon PhD Student Henryk Niewodniczański Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Kraków, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
