Why is there a difference in GEO_OPT and ENERGY runtype total energies?

Natalie Austin natalie... at gmail.com
Wed Oct 14 21:32:17 CEST 2015


Hello,

I ran a geometry optimization on a Cu55 structure and then I ran an single 
point ENERGY calculation on the final optimized geometry but the total 
energy values are about 0.008 kcal/mol different. I would have expected it 
to be much less. Would anyone be able to explain this discrepancy? I've 
attached the input and output files for both these calculations. 


>From the GEO_OPT calculation: ENERGY| Total FORCE_EVAL ( QS ) energy 
(a.u.):            -2647.404314140885617
>From the ENERGY calculation: ENERGY| Total FORCE_EVAL ( QS ) energy 
(a.u.):            -2647.404327320898574

Thanks,

Natalie
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