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pymatgen/io/validation/check_common_errors.py

Lines changed: 3 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -101,7 +101,7 @@ def _check_electronic_convergence(self) -> None:
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if self.incar.get("ALGO", self.defaults["ALGO"]["value"]).lower() != "chi":
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# Response function calculations are non-self-consistent: only one ionic step, no electronic SCF
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if self.parameters.get("LEPSILON", self.defaults["LEPSILON"]["value"]):
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final_esteps = self.ionic_steps[-1]["electronic_steps"]
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to_check = {"e_wo_entrp", "e_fr_energy", "e_0_energy"}
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@@ -115,7 +115,8 @@ def _check_electronic_convergence(self) -> None:
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else:
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conv_steps = [
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len(self.ionic_steps[i]["electronic_steps"]) < self.parameters.get("NELM", self.defaults["NELM"]["value"])
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len(self.ionic_steps[i]["electronic_steps"])
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< self.parameters.get("NELM", self.defaults["NELM"]["value"])
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for i in range(len(self.ionic_steps))
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]
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is_converged = all(conv_steps)

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