ordering of eigen energies in HSE
Posted: Tue Dec 14, 2010 12:52 am
Dear All,
I am not sure if this thread has been posted (I could not find it). I got a wondering about wrong ordering of eigen energies when I do HSE06 calculation with vasp 5.2.2. It is like:
9 -2.7994 2.00000
10 -2.1944 2.00000
11 -2.3343 2.00000
12 -2.9313 2.00000
13 -2.1267 2.00000
14 0.9143 2.00000
15 0.9470 2.00000
16 1.3771 2.00000
17 6.9346 0.00000
18 6.9477 0.00000
19 10.3429 0.00000
20 7.1859 0.00000
we can see here that the order is not right. Does it affect any important result, such as total energy?
Thanks in advance!
I am not sure if this thread has been posted (I could not find it). I got a wondering about wrong ordering of eigen energies when I do HSE06 calculation with vasp 5.2.2. It is like:
9 -2.7994 2.00000
10 -2.1944 2.00000
11 -2.3343 2.00000
12 -2.9313 2.00000
13 -2.1267 2.00000
14 0.9143 2.00000
15 0.9470 2.00000
16 1.3771 2.00000
17 6.9346 0.00000
18 6.9477 0.00000
19 10.3429 0.00000
20 7.1859 0.00000
we can see here that the order is not right. Does it affect any important result, such as total energy?
Thanks in advance!