[CP2K-user] MO energy calculation via OT method
Feng Xu
xf_p... at 163.com
Sat May 2 11:11:25 UTC 2020
Dear experts,
When I calculate the MO energy of a slab model via OT method, the
results are always 0 as below
----------------------------------------------------------------------------------
MO EIGENVALUES AND MO OCCUPATION NUMBERS
# MO index MO eigenvalue [a.u.] MO occupation
1 0.000000 2.000000
2 0.000000 2.000000
3 0.000000 2.000000
4 0.000000 2.000000
5 0.000000 2.000000
6 0.000000 2.000000
7 0.000000 2.000000
8 0.000000 2.000000
# Sum 16.000000
-----------------------------------------------------------------------------------
It looks strange. How to solve this issue? Thank you!
Best Regards!
Feng Xu
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