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,
problem with energy convergence
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Leny
problem with energy convergence
Last edited by Leny on Fri Apr 20, 2012 3:30 am, edited 1 time in total.
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admin
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problem with energy convergence
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
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
Last edited by admin on Tue Apr 24, 2012 1:52 pm, edited 1 time in total.