Dear WIEN2k users, In WIEN2k_21 there is a severe bug when MGGA functionals from Libxc are used (this is a bug in WIEN2k and not in Libxc).
The self-consistent implementation of MGGA functionals is not yet available in WIEN2k, therefore a GGA is used for the potential. The problem is that when a Libxc keyword of a MGGA (e.g., SCAN) in case.in0 is used without specifying the GGA potential: TOT XC_MGGA_X_SCAN XC_MGGA_C_SCAN (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) then all results (total energy, band structure, etc.) will be wrong. To obtain the correct results it is necessary to specify explicitly the GGA (e.g., PBE) potential: TOT XC_MGGA_X_SCAN XC_MGGA_C_SCAN VX_PBE VC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) Using the original WIEN2k keywords is no problem even when the GGA potential is not specified. Therefore, TOT XC_SCAN (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) and TOT EX_SCAN EC_SCAN VX_PBE VC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) will both produce the correct results. We will try to provide a bug fix as soon as possible. FT _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
