Hi Yang Mino,
Try running the perfect lattice case also using 39 unit cells. Check
the parameters (e.g. k-point mesh) are the same as in the stacking
fault run. Thus you'd have two calculatins fully comparable.
Hopefully, the deffect energy will be positive.
Good luck,
Roberto
On 04/12/18 06:54
Dear users.I'm trying to calculate the energy of stacking fault energy of wurtzite GaN. I firstly have optimized the unit cell of GaN. I changed the volumes of a unit cell from 98 to 110% using an experimental value and applied siesta calculation with lattice parameters o
Dear users.I'm trying to calculate the energy of stacking fault energy of wurtzite GaN. I firstly have optimized the unit cell of GaN. I changed the volumes of a unit cell from 98 to 110% using an experimental value and applied siesta calculation with lattice parameters of dif
