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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