My Community

Dear Vasp users,
I am running some calculations and getting very strange result in energy decreasing it looks like that :


0 0.84891300 -394.766210 0
1 0.83329900 -394.774032 -0.007822
2 0.54520900 -394.915302 -0.149092
3 0.53173100 8641.825982 9036.59
4 0.29672800 2757.622456 3152.39
5 0.29897400 -395.021465 -0.255255
6 0.22045900 33417.014104 33811.8
7 0.20961300 4493.151421 4887.92
8 0.16533100 165.895852 560.662
9 0.14155300 -395.108357 -0.342147


I made my super cell and it is like that on the axis
X 28.8? Y 2.84? Z 39.80?

and my KPOINTS file is like that,

Automatic Mesh
0
Monkhorst-Pack
2 8 1
0. 0. 0.

Does any one knows what is the reason of this mess, I really appreciate any help.
best regards,

I suppose your list comprises the energies of the last electronic step of a certain geometry?
please check
-- if electronic convergence was reached for each of the ionic steps or if the scf cycle was finished because the default number of electronic steps (60) was reached