Dear colleagues, I read a slides wrote by Dr. Paolo Giannozzi on the lattice constant of graphite. If we set input_dft='PZ' but with a PBE pseudopotential, the obtained lattice constant is very close to experiment. If we set input_dft='PZ' and with a LDA pseudopotential, the obtained lattice constant is far smaller than experiment.
I understand that LDA can be a rough replacement fore the vdW correction. But why the PP must be generated in the PBE form ? Best regards, Huiyuan Geng Harbin Institute of Technology, China
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