Surface Energy Calculation input files
From EVOCD
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INCAR file for relaxation
LWAVE = .FALSE. LCHARG = .FALSE. LREAL = Auto ISMEAR = -5 ENCUT = 240.3 EDIFF = 1e-6 NSW=100 ISIF=2 IBRION=2
KPOINTS
Automatic mesh 0 ! number of k-points = 0 ->automatic generation scheme Monkhorst-Pack ! Use Monkhorst-Pack scheme 4 1 4 ! only need one k-point in the direction perpendicular to stacking fault 0. 0. 0. ! optional shift of the mesh
