SCF converged but in the end process SCF not converged

[Linda Sundarti]

Thank you Mr. Rofl for your suggestion,

I have use Avogadro to build my geometry and getting succes, but in some 
case (when I run MD simulation which there are 19 molecule in my system, I 
still get SCF not converged). I give my input and output file for that case 
bellow. I have try give WF_INTERPOLATION PS previously, but still not 
converged, 
furthermore I use WF_INTERPOLATION ASPCWF_INTERPOLATION ASPC was not 
converged.

maybe anybody can help me...


regards,
Linda

On Saturday, June 6, 2015 at 5:24:43 PM UTC+7, Rolf David wrote:
>
> 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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