Print MO Energies with OT

[Martin Pimon]

Thank you so much for your quick response. I've been running tests all day 
using your suggestion and the results seem promising. If I can find out 
more, I will post here again.

On Monday, 2 July 2018 14:29:09 UTC+2, Matt W wrote:
>
> Hi,
>
> this is a 'feature'. It is a result of the way OT works and is not ideal.
>
> You can instead use the MO_CUBES 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO_CUBES.html> 
> keyword to obtain MO energies. You can set NLUMO to calculate as many 
> unoccupied states as you wish. By default it will also print cube files for 
> NHOMO and NLUMO states - if you do not want these files, which can get 
> large, set WRITE_CUBE to false.
>
> Matt
>
> On Monday, July 2, 2018 at 1:04:19 PM UTC+1, Martin Pimon wrote:
>>
>> 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!
>>
>
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