K-Point Grid Server Version History
Date Version Changes
Nov 25, 2020 2020.11.25 Enabled writing KPOINTS in a format that contains the generating grid vectors. This format is especially beneficial for calculations in which k-point weights may be adjusted, such as calcluations of phonons. It also allow the usage of tetrahedron integration (ISMEAR=-5) without providing a connection table. Note this parameter should be used only for VASP.6 and later versions. Versions prior to 6 could get incorrect resutls.

Updated the client script, getKPoints, to improve reporting. Scripts earlier than version C2020.11.25 could leave an empty KPOINTS file when server encounters an error in generating a valid grid, such as incorrect format of MAGMOM in INCAR. A warning will be printed if the server detects usage of an old version of client script.
Feb 24, 2020 2020.02.24 Improved numerical stability of algorithms. This version is expected to handle low-precision structures better and avoid a rare situation that could result in an inifinite loop.
Aug 01, 2019 2019.08.01* Updated the database for cubic crystal system. The maximum size of grids for cubic structures has increased from 157,464 to 1,257,255. This version also improved the algorithm in generating k-point grids for structures with vacuum and improved the grid selection process when numbers of distinct k-points tie in multiple candidate grids.
Jul 23, 2019 2019.07.23* Improved the algorithm in generating k-point grids for structures with vacuum. In some cases slightly better grids will be found. There are also improvements in the speed of grid generation.
Jun 26, 2019 2019.06.26* Corrected a misleading error message for requests of grids with total k-points exceeding what the server can currently return. Changed the way in which ties are broken for monoclinic grids to make it consistent with those for other lattices. Now, the grids with the largest number of total k-points will be returned when the number of distinct k-points and the minimum periodic distances are the same.
Jun 14, 2019 2019.06.14* Improved the algorithm for dynamic generation of monoclinic and triclinic systems. The new algorithm is faster in speed than previous versions. The grids should be consistent with previous versions.

Separated the flag "LOW_SYMMETRY_SEARCH_DEPTH" into "MONOCLINIC_SEARCH_DEPTH" and "TRICLINIC_SEARCH_DEPTH". The default search depth for the monoclinic systems is increased to 1728 for higher quality grids, while the one for triclinic systems is still 729. The "LOW_SYMMETRY_SEARCH_DEPTH" is still working, yet deprecated. It will be overridden by the new flags if they are present.
May 14, 2019 2019.05.14* Updated the database with more possible shift vectors. Now, the k-point grids may have shifts [0.0, 0.0, 0.5], [0.0, 0.5, 0.0], [0.5, 0.0, 0.0], [0.5, 0.5, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5], in addition to [0.5, 0.5, 0.5], which is the only shift vector contained in the old database.
Mar 05, 2019 2019.03.05* Improved the algorithm in generating grids for triclinic and monoclinic structures. The new version is faster and in some cases returns grids with fewer symmetrically irreducible k-points.

"LOW_SYMMETRY_SEARCH_DEPTH" is added as a new parameter in PRECALC. It controls the upper limit of the size of the grids that are searched before using a scale factor for triclinic and monoclinic structures. Generally speaking, a larger value will result in more extensive searches for k-point grids in some cases, which may return a better grid, but may also take more time. This update only affects triclinic and monoclinic systems.
Feb 21, 2019 2019.02.21 Fixed a bug in logging functions which report error cases from users, for us to improve the server.
Feb 19, 2019 2019.02.19* Improved code to return grids with fewer symmetrically irreducible k-points in some situations when maximum number of total k-points or KPPRA is specified.
Feb 11, 2019 2019.02.11 Improved error reporting.
Jan 26, 2019 2019.01.26* Fixed a bug that could cause a request to stall in rare circumstances for structures with borderline symmetry. Fixed a bug in grid selection that could cause the request to fail in rare circumstances.
Aug 08, 2018 2018.08.08 Fixed a bug that could cause the server to fail to generate a grid in rare cases.
July 14, 2018 2018.07.14* Fixed a bug that could cause a request to stall in rare circumstances for structures with borderline symmetry. This fix may change the generated grids in rare situations for structures with borderline symmetry.
May 22, 2018 2018.05.22 Fixed a problem that could cause requests to fail in rare circumstances for structures with borderline symmetry. Since IBRION=5,6,7 or 8 could break structural symmetry, structural symmetries will not be considered when generating the grid when IBRION has these values.
Feb 28, 2018 2018.02.28 Fixed a problem that could cause requests for grids to fail in rare circumstances with borderline symmetry.
Nov 28, 2017 2017.11.28 Improved handling of situations when structure has duplicate sites. Made error messages more specific to the cause of the error.
Oct 18, 2017 2017.10.18 Fixed a bug in input parsing for users who use their own scripts.
Oct 16, 2017 2017.10.16 Fixed a bug on MAGMOM value parsing and a bug in the listed minimum distance value on the header when structure has borderline symmetry. Further code optimizations.
May 18, 2017 2017.05.18 Minor optimizations and code clean ups.
Mar 26, 2017 2017.03.26 Improvements in the request reporting method when an error is encountered to ease internal debugging.
Feb 27, 2017 2017.02.27* Precision for symmetry recognition will now be automatically adjusted for structures with borderline symmetries. The default precision for symmetry recognition is now set at 3×10-6 Angstroms.
Feb 06, 2017 2017.02.06* Improved the robustness of the server in situations in which structures have borderline symmetry.
Feb 03, 2017 2017.02.03* The precision for the symmetry analyzer was changed from 10-6 Angstroms to 10-5 Angstroms to be more consistent with the VASP default values. The new server is more robust against precision-related errors in grid generation. While unlikely, this could possibly change the grid returned by the server. If the grid changes, the new and old grids should produce results with similar levels of accuracy.
Dec 21, 2016 2016.12.21 Added the option to remove time-reversal symmetry. This can be enabled by setting the value "TIME_REVERSAL" to the "REMOVE_SYMMETRY" flag. For grids that come from the database, this option will return the same grid as "REMOVE_SYMMETRY=NONE", but time-reversal symmetry will not be assumed when calculating the list of irreducible k-points and the weights for the k-points.
Sep 16, 2016 2016.09.16 Speed up in grid generation routine.
Sep 09, 2016 2016.09.09 Fixed a bug in processing consecutive delimiters in the MAGMOM value parser. This bug caused the grid generation to fail when consecutive delimiters were inputted between valid MAGMOM values. An informative error message will be returned for improper MAGMOM values.
Aug 31, 2016 2016.08.31 Grids for non-collinear calculations can now be reduced using time-reversal symmetry. However, this is not recommended and a warning has been made to show up when the user tries to do this. LNONCOLLINEAR=TRUE warnings have been made more informative.
Aug 17, 2016 2016.08.17* The database now contains 389,579 grids, supporting up to 157,464 total k-points for all space groups. The maximum ratio between the largest and smallest lattice parameter has been increased to 64. A warning has been added when ICHARG = 1 or 11 is detected. These settings could break symmetry in a way that is not detectable by the k-point server. REMOVE_SYMMETRY flag has been added. Please look at the main K-Point Server page for details.
Jul 15, 2016 2016.07.15 ISPIN=2 and MAGMOM flag combination is now supported. When non-collinear calculation is detected, a grid with only time-reversal symmetry is generated (i.e. as if ISYM=0 is used).
Jun 24, 2016 2016.06.24 Added warning when ISPIN=2 and MAGMOM flag combination is used as the feature is not yet supported in this version. Fixed a bug in the INCAR reader which prevented it to parse a value when a comment is placed with whitespace as delimiter.
Jun 16, 2016 2016.06.16 The server can now return grids for ISYM=-1, i.e. grids without any symmetry. A warning for LSORBIT=TRUE without ISYM=-1 was added. If the user uploaded an INCAR with an unrecognized ISYM value, the server will return an appropriate error.
Jun 08, 2016 2016.06.08 Added a more descriptive internal error message when user submitted a request that will lead to a grid with more points that can currently be returned.
Jun 06, 2016 2016.06.06* Significant updates. Speed improvement in grid generation. Added a message notifying users that the server won't currently generate grids with over 46,656 k-points for non-cubic symmetry and 157,464 for cubic symmetry. Bug fix to properly parse POSCAR files in which exclamation points or pound signs are used to mark comments. URL options for different output styles and (in the near future) to return grids for different software packages. Added capability to read INCAR files and turn off symmetry depending on the value of ISYM (note: the user needs to use the getKPoints script version C2016.06.06 or later for the INCAR file to be considered in grid generation).
May 05, 2016 2016.05.05* Fixed a bug introduced in version 2016.04.25 that could cause the server to return grids with the wrong weights. Updated the code to generate grids faster. Added a warning when GAPDISTANCE=0 is specified.
Apr 25, 2016 2016.04.25* Fixed header error information when default values are used. This version has a serious bug that could cause grids with incorrect weights to be generated. This bug was fixed in version 2016.05.05.
Apr 18, 2016 2016.04.18 Made a more descriptive error information, especially in the case of requests with unreasonably large files or without any files.
Apr 16, 2016 2016.04.16 File header now shows version number and lists any unrecognized/invalid parameters inputted.
Apr 12, 2016 2016.04.12* Increased maximum total number of points for low-symmetry groups before scaling is used to 729 from 216.
Apr 5, 2016 2016.04.05* Implemented work-around to a bug in the linear algebra library that caused incorrect identification of space groups in rare cases.
Mar 28, 2016 2016.03.28* GAPDISTANCE is implemented and set to be active with default value of 7 Angstroms.
Feb 25, 2016 2016.02.25 MINTOTALKPOINTS and KPPRA parameters are implemented.

*Changes that could potentially make the server return a different grid compared with previous versions.

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