Actually pick the free energies in case of Vasp>5

pyiron · Dec 18, 2023 · 0770b6a · 0770b6a
1 parent 0abf7b8
commit 0770b6a
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pyiron_atomistics/vasp/base.py b/pyiron_atomistics/vasp/base.py
@@ -2092,7 +2092,7 @@ def collect(self, directory=os.getcwd(), sorted_indices=None):
             else:
                 # total energies refers here to the total energy of the electronic system, not the total system of
                 # electrons plus (potentially) moving ions; hence this is the energy_pot
-                log_dict["energy_pot"] = self.vp_new.vasprun_dict["total_energies"]
+                log_dict["energy_pot"] = self.vp_new.vasprun_dict["total_fr_energies"]
             if "kinetic_energies" in self.vp_new.vasprun_dict.keys():
                 log_dict["energy_tot"] = (
                     log_dict["energy_pot"]