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[Feature Request]: Vasprun.xml needs to be updated to be compatible vasp > 6.3 #3455
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For us to work on this, I need an example vasprun.xml with 6.3 and the two band structures. Just a simple one for say Si will do. |
Thanks. Here is the zip file for a calculation with Si. Multiple output files have different formats, e.g. vasprun.xml (has both band structures from KPOINTS and KPOINTS_OPT), OUTCAR (additional outputs). |
Let me follow up on this. The current Vasprun parser does not parse the stresses from the MD (ML_LMLFF) steps. The data is available in the vasprun.xml. This can be easily achieved by adding
between lines 404 and 405 in the present version of the At least in my present runs this seems to work, because the info about the stress is otherwise provided only for the DFT steps (via Vasprun.ionic_steps). Here is an example: vasprun.tar.gz |
From issue materialsproject#3455 , dataset supplied by Jeff-oakly materialsproject#3455 (comment) Although, for some reason, even though LORBIT = 11, vasprun.xml doesn't have projected eigenvalues for kpoints_opt. Wierd.
* Add KPOINTS_OPT reading functionality to Vasprun Allow reading in KPOINTS_OPT data from vasprun.xml. Also get band structure from KPOINTS_OPT data, if requested. (May change that to the default behaviour.) I've tested it separately, but still need to test integration into the pymatgen code, once I get a working development build of pymatgen. * Update docstrings, fix names in Vasprun projected_magnetism_kpoints_opt -> projected_magnetisation_kpoints_opt * Test case for Vasprun kpoints_opt From issue #3455 , dataset supplied by Jeff-oakly #3455 (comment) Although, for some reason, even though LORBIT = 11, vasprun.xml doesn't have projected eigenvalues for kpoints_opt. Wierd. * Bandstructure test for kpoints_opt vasprun.xml * Ran my own calculation, so have projected data It was with VASP 6.4 rather than 6.3, if that makes a difference. And more CPUs so it snuck in more bands, which slightly changed some energy. * Unittest for projected kpoints_opt * Change use_kpoints_opt to be default behaviour if KPOINTS_OPT data is present. * Update borg test to account for new test documents * Rename new test file directory to kpoints_opt Prior name was not descriptive of the tests being done. * pre-commit auto-fixes * Code linting from ruff (whitespace, line length) * Support for KPOINTS_OPT in BSVasprun * as_dict now reads KPOINTS_OPT parameters in both Vasprun and BSVasprun * tweak Vasprun Attributes: doc str improve test err message on bad vbm/cbm kpoint labels * Replace vasprun.xml for kpoints_opt with smaller file * refactor get_band_structure tweak var names * Explanatory comment on parser restructure #3509 * Stick all KPOINTS_OPT properties in a container Now they're referenced as attributes of that container (kpoints_opt_properties) rather than being top-level quantities in Vasprun. * rename _ElectronicPropertiesContainer to KpointOptProps and turn into dataclass which have 1st class MSONable support * rename Vasprun.kpoints_opt_properties to kpoint_opt_props * fix typo kpoint_opt_props -> kpoints_opt_props * fix mypy --------- Signed-off-by: Bernard Field <51108483+bfield1@users.noreply.github.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
This should now be resolved since pull request #3509 has been merged. |
Yes. I have tried with the example and it works greatly! |
I realize the implementation still have the following issue: When save the Vasprun object with dumpfn, it calls the as_dict() method with new parameter vasp_version. However, when load the mson file using loadfn, it shows that vasp_verison key can not be recognized.
Similar to the vasp_version tag, "has_vasp_completed", "unit_cell_formula", "has_vasp_completed", "pretty_formula" and many other tags have the initialization issue |
Problem
The new vasp allows to provide KPOINTS_OPT so that a non-self-consistent run will be done automatically after self-consisten run on KPOINTS file. This is the new feature starting from vasp.6.3. As a result, the vasprun.xml will generate two "band structures" rather than just one, can anyone update this feature? More description can be found in vasp documentation:
https://www.vasp.at/wiki/index.php/KPOINTS_OPT
https://www.vasp.at/wiki/index.php/Band-structure_calculation_using_hybrid_functionals
Proposed Solution
Just add the decision whether there is KPOINTS_OPT?
Alternatives
No response
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