Printing MO CUBE files

[Gary]

Hi Nico,

Thanks for the reply. I didn't realise that I was reading the output 
incorrectly. This is the output after 2 days of calculation, after which 
the walltime was reached. So I am unable to even get the calculation 
started. The system is not that big, so I don't think it should take more 
than 2 days to finish this calculation.

Thanks,

--
Gary Tom

On Friday, March 23, 2018 at 3:18:26 AM UTC-7, Nico Holmberg wrote:
>
> Hi,
>
> I am confused. Was your output file only partially attached to your 
> message?
>
> These are the last lines of the output file according to what I see:
>
>   ----------------------------------- OT 
> ---------------------------------------
>
>   Step     Update method      Time    Convergence         Total energy    
> Change
>   
> ------------------------------------------------------------------------------
>
>   Trace(PS):                                  140.0000000000
>   Electronic density on regular grids:       -139.9999992405        
> 0.0000007595
>   Core density on regular grids:              139.9999999909       -
> 0.0000000091
>   Total charge density on r-space grids:        0.0000007504
>   Total charge density g-space grids:           0.0000007504
>
> According to the above output, your calculation has not even started since 
> 0 steps of SCF have been performed. The MO cubes are outputted once the SCF 
> process terminates i.e. converges or runs out of steps. This is marked by 
> the output line 
>
> outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -
> 1845.1347703447
> outer SCF loop converged in   1 iterations or    6 steps
>
>
> and summary of different energy components above these lines.
>
>
> - Nico
>
>
> perjantai 23. maaliskuuta 2018 3.12.17 UTC+2 Gary kirjoitti:
>>
>> Hello,
>>
>> I am trying to look at the molecular orbitals of a small system of 38 
>> atoms. I have been successful in printing out the MO_CUBES file for the 
>> ethene example, and I hope to do so with this system. Attached is my input 
>> file and output. I am running CP2K 2.5.1.
>>
>> The trouble is is that I seem to have reached convergence (the expected 
>> electronic density is indeed -140). But the code continues to run, and the 
>> MO_CUBES file never printed. I have tried reducing the number of orbitals 
>> to just the LUMO and the HOMO. I don't know what else I can do!
>>
>> Thanks for help.
>>
>> Gary
>>
>
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