[gpaw-users] Potential energy comparation
davi.fisica at gmail.com
davi.fisica at gmail.com
Tue Jul 17 18:37:29 CEST 2012
Hi folks, i'm new user and had one basic question: why potential energy
calculated with gpaw is so different of energy calculated for others
softwares?
Using Nchem and ASE i found 5036 eV for CO2 molecule. With GPAW i found 24
eV, what's up?
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