ordering of eigen energies in HSE

Message

superyoyo · #1 Post by **superyoyo** » 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!

#2 Post by **admin** » Thu Dec 30, 2010 12:44 pm

you can obtain the correct ordering by doing a final diagonalization
LDIAG and LSUBROT should be .True.

superyoyo · #3 Post by **superyoyo** » Tue Jan 04, 2011 1:24 am

Thanks a lot!

superyoyo · #4 Post by **superyoyo** » Tue Mar 01, 2011 6:22 am

Dear Admin,

I have tested including the two parameters you suggested in the INCAR but the result is still the same like:
125 1.2371 1.00000
126 1.2215 1.00000
127 1.2371 1.00000
128 1.3481 1.00000
129 1.8670 1.00000
130 1.8832 1.00000
131 1.8832 1.00000
132 5.3866 0.00000
133 5.3464 0.00000
134 5.3867 0.00000
135 7.9216 0.00000
136 8.4290 0.00000
137 5.8492 0.00000
138 5.8490 0.00000
139 5.7881 0.00000
140 6.5158 0.00000

I have no idea what could be wrong. Thanks