Comments (2)
kantaimperial
commented on May 27, 2024
No error for a different defect in this system, with snb-regenerate.
These are the energies for the charge states of vac_Sr above:
kanta@ln04:~/work/SrTiO3_Al/defect/vac/vac_Sr> cat */*yaml
distortions:
-0.6: -1305.83551517
-0.5: -1305.8321543
-0.4: -1305.83302221
-0.3: -1305.69228929
-0.2: -1305.69270129
-0.1: -1305.69310438
0.0: -1305.6936265
0.1: -1305.69411663
0.2: -1305.83418805
0.3: -1305.83606075
0.4: -1305.83606927
0.5: -1305.84981239
0.6: -1305.82217318
Unperturbed: -1305.80265533
distortions:
Rattled: -1302.62363888
Unperturbed: -1301.89290869
distortions:
-0.6: -1308.30928894
-0.5: -1309.06616245
-0.4: -1308.93788804
-0.3: -1308.93935736
-0.2: -1308.95414844
-0.1: -1308.89114693
0.0: -1308.89186585
0.1: -1308.8399513
0.2: -1308.84058203
0.3: -1308.97810832
0.4: -1308.90320564
0.5: -1308.94030158
0.6: -1308.96662173
Unperturbed: -1308.92404603
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ireaml
commented on May 27, 2024
As the error is related to the pandas version, will update the requirements to pandas > v1.1.0 (https://pandas.pydata.org/pandas-docs/stable/whatsnew/v1.1.0.html#sorting-with-keys) :)
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Related Issues (17)
- example_notebook_bash_script_typos HOT 1
- Bond-Length-Dependent Rattle `stdev`? HOT 11
- Energies & Forces vs Ionic Step in `SnB`
- CLI Functionality
- Structure I/O Compatibility (CP2K & Quantum Espresso) HOT 2
- Importing library error HOT 7
- Question about Structure Generation HOT 3
- Package Development HOT 1
- Missing "Defects_dict" when importing Json from doped HOT 2
- Package Name HOT 3
- HPS rejects tasks given by snb-run HOT 12
- New `doped` version is needed HOT 2
- `snb-run -h` in fresh conda install gives ImportError HOT 2
- Potential Feature: Minimum Interatomic Distance in Generated Structures HOT 5
- Potential Feature: Distance-dependent Atom Rattling HOT 9
- Folder Structure HOT 5
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