VASP Computing Generalized Stacking Fault Energy of Au

VASP: Genearlized Stacking Fault Energy of Au

Input files

INCAR

KPOINTS

POSCAR

POSCAR for FCC Au (created manually)
4.0605
 1.22474487139159 0                0
 0                1.73205080756888 0
 0                0                0.70710678118655
6
Cartesian  (real coordinates r)
 0                0                0
 0.40824829046386 0.57735026918963 0
 0.81649658092773 1.15470053837925 0
 0.61237243569579 0                0.35355339059327
 1.02062072615966 0.57735026918963 0.35355339059327
 0.20412414523193 1.15470053837925 0.35355339059327

To do this calculation, you also need to put the LDA pseudopotential file as POTCAR in this directory.

Results

Perfect crystal: energy convergence with k-points. (Reference value from Au_bulk calculation: E = -4.39 eV/atom)

KPOINTS	E (eV/atom)
3x3x3	-4.4735468
5x5x5	-4.4121563
7x7x7	-4.4043722
7x7x11	-4.3981093
7x5x13

Unrelaxed stacking fault energy. We now fix KPOINTS at 7x7x11, for which the energy of perfect crystal is E = ???? (eV/atom).

Unrelaxed stacking fault energy
E1 (raw data)	?? (eV)
E0 (perfect crystal)	?? (eV/atom)
Ex (excess) = (E1-E0*6)	?? (eV)
Area	?? (angstrom^2)
Esf (unrelaxed) = Ex / Area	?? (eV/angstrom^2) =  ?? (mJ/m^2)