SCF converged but in the end process SCF not converged

[Rolf David]

The temperature  comes from the wrong geometry I guess.

For the geometry, you can use avogadro (v1 and free of charge), you'll get 
an xyz, and after your can do a geo_opt / vibrational analysis and then 
your md with the restart (i'm assuming starting the MD with a minimum or at 
least close to it)

For chemsketch or chembiooffice, I don't know them, you can try to do 
geo_opt in CP2K with their structure. I you can post  a image of what your 
input structure look like in theses (maybe mine is tearing the structure 
apart)
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