[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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