Dear Axel, First of all, thank you very much for your answer. Unfortunately, I cannot find the PBE semicore pseudopotential in the CPMD extended library. Instead, I find: Na_GO_BLYP.psp Na_MT_HCTH_SEMI.psp Na_MT_PW91_SEMI.psp Na_SEMI_BLYP.psp Na_GO_LDA.psp Na_MT_NLCC.psp Na_MT_XLYP_SEMI.psp Na_SGS_LDA.psp Among them, a PW91 semi PP. Sorry for bothering you a little bit more, but could you please send me the PBE PP you found?
Thank you very much in advance, Miriam. Dr. Miriam Marques Centre for Science at Extreme Conditions. The University of Edinburgh. e-mail: mmarques at staffmail.ed.ac.uk -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.
