Printing MO CUBE files

Nico Holmberg holmbe... at
Fri Mar 23 10:18:26 UTC 2018


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    

  Trace(PS):                                  140.0000000000
  Electronic density on regular grids:       -139.9999992405        
  Core density on regular grids:              139.9999999909       -
  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 =      -
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list