Troubleshooting & Support

`doped`/`pymatgen` Errors

For most error cases, doped has been designed to try and give informative error messages about why the functions are failing. In the majority of cases, if you encounter an error using doped which does not have a clear error message about the origin of the problem, it is likely to be an issue with your version of pymatgen (and/or doped), and may be fixed by doing:

pip install pymatgen pymatgen-analysis-defects monty --upgrade
pip install doped --upgrade

If this does not solve your issue, please check the specific cases noted below. The next recommended step is to search through the doped GitHub Issues (use the GitHub search bar on the top right) to see if your issue/question has been asked before. If your problem is still not solved, then please contact the developers through the GitHub Issues page.

Parsing Errors

If errors occur during parsing of defect calculations, doped will try to informatively warn you about the origin of the parsing failure (e.g. Parsing failed for [...] with the same error: ...). Depending on what the error is, this error message on its own may not be very helpful. In these cases, it’s worth trying to parse one or two of these failing defect calculations individually, using DefectParser.from_paths(defect_path="...", bulk_path="...", ...), which should give a more verbose error traceback.

Note

“ParseError”, ElementTree/”no element found” or other XML-related errors are related to issues in parsing vasprun.xml(.gz) files. In most cases, these error messages are indicating a corrupted/incomplete vasprun.xml(.gz) file, for which the solution is to re-run the VASP calculation to obtain the appropriate output.

Mis-matching Bulk and Defect Supercells

When parsing defect calculations with doped, if you provide bulk and defect supercells which do not match, you will see the following warning:

Detected atoms far from the defect site (>X Å) with major displacements (>0.5 Å) in the defect supercell. This likely indicates a mismatch between the bulk and defect supercell definitions or an unconverged supercell size, both of which could cause errors in parsing. The mean displacement of the following species, at sites far from the determined defect position, is >0.5 Å: …

This can sometimes happen due to the use of a bulk supercell which does not match the atomic positions of the defect supercell, but is symmetry-equivalent by a translation and/or rotation. This causes issues for determining the defect position in the supercell, and for calculating charge corrections which rely on differences in electrostatic potential between the bulk and defect supercells. doped will never output mis-matching bulk and defect supercells, but this can occur from accidental combination of outputs from old and newer versions, or separate manual calculations of bulk supercells etc.

The easiest solution is to generate the bulk supercell which corresponds to the defect supercell definitions:

from pymatgen.core.structure import Structure
from doped.utils.configurations import orient_s2_like_s1

# Load the bulk and defect supercells
defect_supercell = Structure.from_file("...")
bulk_supercell = Structure.from_file("...")  # which mis-matches the defect supercell

# orient the bulk supercell to match the defect supercell:
# for this, we need to 'reverse' the defect formation in the defect supercell, to get
# a supercell with the bulk composition that can then be used as a rough template.
# in this example case we add a site because the defect supercell is an oxygen vacancy,
# but for interstitials you would remove a site (with Structure.remove(...)) and for
# substitutions you would replace a site (with Structure.replace(...)).
defect_supercell_w_bulk_comp = defect_supercell.copy()
defect_supercell_w_bulk_comp.append("O", [0.5, 0.5, 0.5])  # add element to remove vacancy
# defect frac coords are given in the POSCAR comment

oriented_bulk_supercell = orient_s2_like_s1(defect_supercell_w_bulk_comp, bulk_supercell)
oriented_bulk_supercell.to(fmt="POSCAR", filename="oriented_bulk_POSCAR")

With this re-generated matching bulk supercell, we just need to run the single-point bulk calculation, and use this matching-supercell calculation for defect parsing.

If for some reason you have different supercell definitions for different sets of defect calculations, you can use different bulk supercells (which match the corresponding set of defect supercells) and combine them using something like:

from doped.analysis import DefectsParser
from doped.thermodynamics import DefectThermodynamics

dp_1 = DefectsParser("Defects_Calcs_Supercell_1", bulk_path="Bulk_Supercell_1", dielectric=dielectric)
dp_2 = DefectsParser("Defects_Calcs_Supercell_2", bulk_path="Bulk_Supercell_2", dielectric=dielectric)

thermo = DefectThermodynamics([*dp_1.defect_entries.values(), *dp_2.defect_entries.values()], chempots...)

`numpy` Errors

A previous known issue with numpy/pymatgen is that it could give an error similar to this:

ValueError: numpy.ndarray size changed, may indicate binary incompatibility. Expected 88 from C header, got 80 from PyObject

This should be avoided with current versions of doped, due to the package installation requirements (handled automatically by pip), but depending on your python environment and previously-installed packages, it could possibly still arise. It occurs due to a recent change in the numpy C API in version 1.20.0, see here for details. It should be fixed by reinstalling numpy and pymatgen (so that they play nice together), so that it is rebuilt with the new numpy C API:

pip install --force --no-cache-dir numpy==1.23
pip uninstall pymatgen
pip install pymatgen

`spglib` Errors/Warnings

A known issue with spglib is that it can give unnecessary errors or warnings similar to:

spglib: ssm_get_exact_positions failed (attempt=0).
spglib: No point group was found (line 405, ...).
...
spglib: ssm_get_exact_positions failed (attempt=4).
spglib: get_bravais_exact_positions_and_lattice failed
spglib: ref_get_exact_structure_and_symmetry failed.

Typically this can be fixed by updating to spglib>=2.5 with pip install --upgrade spglib.

`ShakeNBreak`

For issues relating to the ShakeNBreak part of the defect calculation workflow, please refer to the ShakeNBreak documentation.

Installation

For any issues relating to installation, please see the Installation page.

Errors with `Python` Scripts

The recommended usage of doped is through interactive python sessions, such as with Jupyter notebooks, IPython or an IDE (e.g. PyCharm or VSCode), as shown in the doped tutorials. However, it is possible to also use doped through Python scripts if preferred. Due to the use of the multiprocessing module in doped.generation, doped.vasp and doped.analysis, you need to use the proper syntax for running Python scripts, with if __name__ == '__main__':...

A simple example script of generating the intrinsic defects and writing the VASP input files (all with default settings – in reality you likely need to customise some options!) would be:

from pymatgen.core.structure import Structure
from doped import generation, vasp

def generate_and_write_vasp_files():
    primitive_struct = Structure.from_file("prim_POSCAR")
    # generate defects:
    defect_gen = generation.DefectsGenerator(primitive_struct)
    # generate VASP input files:
    defects_set = vasp.DefectsSet(defect_gen)
    defects_set.write_files()

if __name__ == '__main__':
    generate_and_write_vasp_files()

If you do not use the if __name__ == '__main__':... syntax, you may encounter this error:

RuntimeError:
    An attempt has been made to start a new process before the
    current process has finished its bootstrapping phase.
    This probably means that you are not using fork to start your
    child processes and you have forgotten to use the proper idiom
    in the main module:
        if __name__ == '__main__':
            freeze_support()
            ...
    The "freeze_support()" line can be omitted if the program
    is not going to be frozen to produce an executable.
    To fix this issue, refer to the "Safe importing of main module"
    section in https://docs.python.org/3/library/multiprocessing.html

Note

If you run into any issues using doped that aren’t addressed above, please contact the developers through the GitHub Issues page.

Troubleshooting & Support

doped/pymatgen Errors

Parsing Errors

Mis-matching Bulk and Defect Supercells

numpy Errors

spglib Errors/Warnings

ShakeNBreak