[CP2K-user] Need information

Akshay Malik akshayma... at gmail.com
Mon Mar 25 10:40:16 UTC 2019

Dear cp2k users,
I have done AIMD of liquid water. I want to know what the following section
is doing-
       ! at the end of the SCF procedure generate cube files of the density
       ! compute eigenvalues and homo-lumo gap each 10nd MD step
          NLUMO 4
          NHOMO 4
          WRITE_CUBE .FALSE.
            MD 10
How do we choose this NLUMO and NHOMO?
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