Energy Computation

Florian Schiffmann flosch... at
Sat Mar 8 06:41:40 UTC 2014

Hi August,

76Eh is the energy of an H2O within an all electron calculation. Here you 
perform a pseudopotential calculation and therefore the energy of the core 
electrons is missing (the major contribution to the 76Eh). With the pseudos 
in cp2k ~16.8Eh is the correct value.
BTW the energy of the isolated atoms in an all electron basis isn't 16 Eh 
either (oxygen is much lower 74Eh if I remeber correctly). If that would be 
the case the atomization energy of H2O would be about 59Eh (150000kJ/mol).
If you want allelectron calculation you will need to run GAPW instead of GPW

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