Hi
I would like to note that, in my opinion, none of the methods listed above is the straightforward way to get Fermi energy and/or band gap from a CP2K run.
The flexible print section for that is the following which works with and without k points. For large systems the MO range can be restricted. The band gap is only printed when the LUMO energy has been calculated which is not the default for instance with OT. In such cases, the keyword ADDED_MOS or an MO range including the LUMO has to be specified.
&FORCE_EVAL
&DFT
&MO on
EIGENVALUES
MO_RANGE 4 5 # e.g. 4 is the HOMO and 5 is the LUMO
&EACH
QS_SCF 0 # request printout only after SCF convergence (default is 1, i.e. after each SCF iteration step)
&END EACH
&END MO
. . .
&END PRINT
. . .
&END DFT
. . .
&END FORCE_EVAL
HTH
Matthias
__________________________________________
Paul Scherrer Institut
Dr. Matthias Krack
OHSA/D07
Forschungsstrasse 111
5232 Villigen PSI
Schweiz
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