[gpaw-users] total energy difference for optimization and single point calculation

[Henrik Oberg]

Hi,
this maybe a stupid question but why do I get a difference in total  
energy when I geometry optimize a structure and subsequently do a  
single point calculation on the optimized structure using the same  
calculation parameters?
The difference lie in the 4th decimal, but still...
Best regards

Henrik

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Henrik Öberg 	henrik.oberg at fysik.su.se
FYSIKUM, AlbaNova, Stockholm University
S-106 91 Stockholm, Sweden

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