Vasprun fails with vasp 6.3.0 output

I recently installed vasp 6.3. I have been using the machine learning force field models and noticed that Vasprun failed to read in a relaxation calculation. I have uploaded the vasprun.xml file for reference.

In [1]: run = Vasprun(“vasprun.xml”)

IndexError Traceback (most recent call last)
Input In [1], in
----> 1 run = Vasprun(“vasprun.xml”)

File /data/miniconda/envs/pymatgen/lib/python3.9/site-packages/pymatgen/io/vasp/, in Vasprun.init(self, filename, ionic_step_skip, ionic_step_offset, parse_dos, parse_eigen, parse_projected_eigen, parse_potcar_file, occu_tol, separate_spins, exception_on_bad_xml)
376 self.update_potcar_spec(parse_potcar_file)
377 self.update_charge_from_potcar(parse_potcar_file)
→ 379 if self.incar.get(“ALGO”, “”) not in [“CHI”, “BSE”] and (not self.converged):
380 msg = f"{filename} is an unconverged VASP run.\n"
381 msg += f"Electronic convergence reached: {self.converged_electronic}.\n"

File /data/miniconda/envs/pymatgen/lib/python3.9/site-packages/pymatgen/io/vasp/, in Vasprun.converged(self)
604 @property
605 def converged(self):
606 “”"
607 Returns:
608 True if a relaxation run is converged both ionically and
609 electronically.
610 “”"
→ 611 return self.converged_electronic and self.converged_ionic

File /data/miniconda/envs/pymatgen/lib/python3.9/site-packages/pymatgen/io/vasp/, in Vasprun.converged_electronic(self)
578 @property
579 def converged_electronic(self):
580 “”"
581 Returns:
582 True if electronic step convergence has been reached in the final
583 ionic step
584 “”"
→ 585 final_esteps = self.ionic_steps[-1][“electronic_steps”]
586 if “LEPSILON” in self.incar and self.incar[“LEPSILON”]:
587 i = 1

IndexError: list index out of range


vasprun.xml.gz (2.1 MB)

Can you please upload the OUTCAR file? Whenever I face this type of error (usually related to vasp.xml) I check the OUTCAR file first.


A quick update: it turns out that the above problem is related to the inclusion of machine learning related molecular dynamics results, a new feature included from Vasp 6.3.0. I made a separate post about this and included a bug report on the github page. I included the relevant files in the bug report and have already been in contact with Paul Horton regarding the issue. From his comments, I think the issue will be addressed.

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