SCF converged but in the end process SCF not converged
Rolf David
rolf.d... at gmail.com
Mon Jun 8 08:06:20 UTC 2015
Maybe the cell size ?
Also you can use molden and you can see the cell. From input it's 26A 17A
17A and one water molecule seems out of place, another is H3O+ (normal ?).
Also check periodicity of your system ? Maybe a CELL_OPT ?
You have water and also void. Depends on what is your goal. I can't help
you further as at lack expertise and informations about this kind of runs.
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