Printing MO CUBE files

[Gary]

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

[Nico Holmberg]

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

[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

[Nico Holmberg]

Hi,

I took the liberty of running your calculation with the CP2K 2.5, although I would strongly recommend that you update to the latest release version. I didn't experience any problems with the simulation. Each SCF iteration took ~22 s with 2 cores, ~3 s with 24 cores and the calculation completed in a few minutes. The MO cubes were also succesfully created.

Has your CP2K binary been tested by running the regression test suite (https://www.cp2k.org/dev:regtesting) that is bundled with CP2K? Is your computing cluster working properly?

- Nico

[Gary]

Hello,

Thanks for that! I believe there may be an issue with the compilation. Thanks for you help.

Gary