Print MO Energies with OT

[Martin Pimon]

Dear CP2K community,

I am a relatively new CP2K user and currently face some problems concerning 
the output of the molecular orbitals (i.e. eigenvectors) for my system, an 
insulator.

I managed to converge the SCF loop of a fairly large cell using the OT 
method (please note that this is the *only *method where I could achieve 
convergence).
Now, in the &DFT section it is possible to write the molecular orbital 
coefficients with the flag:

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

However, using the OT method, no eigenvalues are printed: They are 
all 0.000000! This poses a problem, since I need to look at the molecular 
orbitals for a specific band.

Moreover, a band of interest to me is the first band above the band gap. Is 
it even possible to view this band with OT, since I can't use ADDED_MOS? I 
thought a way out would be to converge with OT, and then use some other 
method in combination with an external restart of a .wfn file and use 
ADDED_MOS. However, as mentioned earlier, other electronic SCF methods 
diverge almost instantly, even with the starting condition of the OT result.

I would really appreciate some help! I tried to keep this question as 
general as possible, if you need more specific details please just ask.
Thank you in advance for your answer!

Best wishes!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180702/994a91a3/attachment.htm>