[CP2K-user] [CP2K:17325] energy unit

QuantumCom machinelearninghan at gmail.com
Fri Jul 15 21:49:03 UTC 2022

 In Cp2k, the energy of H2O(O 0 0 0, H 0.7 0.7 0, H -0.7 0.7 0) gives Total 
FORCE_EVAL ( QS ) energy [a.u.]: -17.162760473845406. However, general 
textbooks use -75.3125879121 hartree  presented. Where does the difference 
between these two figures come from?

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