SCF converged but in the end process SCF not converged

Linda Sundarti linda... at
Sat Jun 13 07:34:06 UTC 2015

Thank you Mr. Rolf for your answer..
I have try to increase the cell size, I get convergency and my temperature 
still increase. 
My goal for that running is making H2O and H3O+ (proton) can trhough the 
molecule that I use as a membrane. I want to observe the proton transport 
in that system, but my result still get H2O and H3O+ can't trhough the 

Anybody, please suggest me how to make  H2O and H3O+ can't trhough the 
membrane? is it about input file, geometry or anything?



On Monday, June 8, 2015 at 3:06:21 PM UTC+7, Rolf David wrote:
> 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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