NLUMO, EIGENVALUES

xujroman leit... at matcalc.de
Tue Sep 15 10:34:28 CEST 2009


Dear Cp2k users,

I am a new user of the cp2k code.
I tried to calculate the eigenvalus of occupied and unoccupied
molecular orbitals.
However, using

&PRINT
&MO
  EIGENVALUES .TRUE.
&END MO
&END PRINT

in the DFT section of the input file gives me just the occupied
orbital eigenvalues. Therefore, I tried to use the following lines in
the DFT-section of the input file.

&PRINT
&MO_CUBES
  NHOMO 2
  NLUMO 2
  WRITE_CUBES F
&END MO_CUBES
&END PRINT

In the manual it is written:
WRITE_CUBES  - "... If false, the eigenvalues are still computed."

However, I can not find the calculated eigenvalues. Can someone give
me a hint were I can find them or what I have to specify so that they
will be printed?

Many Thanks in advance,
Roman


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