Kpoints Vs Energy
Posted: Mon Apr 22, 2013 2:55 pm
Here are below my comparison of Kpts Vs Energy for a cubic
cell. I tried to get the convergence for K Points. Strangely I observe that the energy raises by 2 eV after 111 (gamma entered mesh) and then converges. But still the energy with 111 K mesh is the lowest. I sense something going wrong. Can anyone help?
111 1 F= -.66907977E+03
222 1 F= -.66729831E+03
333 1 F= -.66723281E+03
444 1 F= -.66723296E+03
555 1 F= -.66723406E+03
666 1 F= -.66723441E+03
777 1 F= -.66723433E+03
888 1 F= -.66723534E+03
999 1 F= -.66723446E+03
cell. I tried to get the convergence for K Points. Strangely I observe that the energy raises by 2 eV after 111 (gamma entered mesh) and then converges. But still the energy with 111 K mesh is the lowest. I sense something going wrong. Can anyone help?
111 1 F= -.66907977E+03
222 1 F= -.66729831E+03
333 1 F= -.66723281E+03
444 1 F= -.66723296E+03
555 1 F= -.66723406E+03
666 1 F= -.66723441E+03
777 1 F= -.66723433E+03
888 1 F= -.66723534E+03
999 1 F= -.66723446E+03