Known issues: Difference between revisions
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! Date !! style="text-align:center;"| Version first noticed !! Version fixed !! Description | ! Date !! style="text-align:center;"| Version first noticed !! Version fixed !! Description | ||
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| 2022-05- | | 2022-05-11 ||style = "background:#EAAEB2"| 6.3.1 ||style = "background:#9AB7FE"| to be announced || | ||
'''Rearrangement routine for ML_AB file from machine-learned force fields for ML_ISTART=1''': In continuation runs (ML_ISTART=1), if the current-structure has the same number of atom types and atoms per type as some of the structures in the ML_AB file and these structures are not the last block of structures in the ML_AB file, the ML_AB file is rearranged so that these structures are at the end of the ML_AB file. At the beginning the of the ML_AB there are local reference configurations who's indices refer to the structure numbers in the ML_AB file. These lists should be also updated after the rearrangement, but they are not and are wrongly referring to the old order. Note: This bug only occurs if a continuation run is started where one learns on a structure which has already been learned before and there have been one or more other structures learned in between. | '''Rearrangement routine for ML_AB file from machine-learned force fields for ML_ISTART=1''': In continuation runs (ML_ISTART=1), if the current-structure has the same number of atom types and atoms per type as some of the structures in the ML_AB file and these structures are not the last block of structures in the ML_AB file, the ML_AB file is rearranged so that these structures are at the end of the ML_AB file. At the beginning the of the ML_AB there are local reference configurations who's indices refer to the structure numbers in the ML_AB file. These lists should be also updated after the rearrangement, but they are not and are wrongly referring to the old order. Note: This bug only occurs if a continuation run is started where one learns on a structure which has already been learned before and there have been one or more other structures learned in between. | ||
Revision as of 14:01, 11 May 2022
Below we provide an incomplete list of known issues. Please mind the description to see whether the issue has been fixed.
Color legend: Open Resolved Planned Obsolete
| Date | Version first noticed | Version fixed | Description |
|---|---|---|---|
| 2022-05-11 | 6.3.1 | to be announced |
Rearrangement routine for ML_AB file from machine-learned force fields for ML_ISTART=1: In continuation runs (ML_ISTART=1), if the current-structure has the same number of atom types and atoms per type as some of the structures in the ML_AB file and these structures are not the last block of structures in the ML_AB file, the ML_AB file is rearranged so that these structures are at the end of the ML_AB file. At the beginning the of the ML_AB there are local reference configurations who's indices refer to the structure numbers in the ML_AB file. These lists should be also updated after the rearrangement, but they are not and are wrongly referring to the old order. Note: This bug only occurs if a continuation run is started where one learns on a structure which has already been learned before and there have been one or more other structures learned in between. |
| 2022-05-05 | 6.2.0 | 6.3.1 |
Treatment of the Coulomb divergence in hybrid-functional band-structure calculations is only correct for PBE0: The Coulomb divergence correction for states at and near the Γ-point in hybrid-functional band-structure calculations (see HFRCUT) was only correctly implemented for PBE0 and HFRCUT=-1. Note: HSE band-structure calculations are not expected to be (strongly) affected because this hybrid functional only includes “short-range” Fock exchange. |
| 2022-03-14 | 6.2.0 | 6.3.1 |
Bug in interface with Wannier90 for non-collinear spin calculations: The spin axis for non-collinear spin calculations is not correctly read from the wannier90 input file. This is because this line in the |
| 2022-02-04 | 6.3.0 | 6.3.1 |
Incompatibility with Fujitsu compiler: Fujitsu's Fortran compiler does not support overloaded internal subroutines. A simple workaround is to compile without machine-learning–force-fileds capabilities. Comment out the macro definition of |
| 2021-05-28 | 6.2.0 | 6.3.0 |
Bug in interface with Wannier90 writing UNK when exclude_bands present: The UNK files generated by VASP include all bands where bands specified by `exclude_bands` should be excluded. The fix is to pass the `exclude_bands` array to `get_wave_functions` in mlwf.F. Thanks to Chengcheng Xiao for reporting this bug. |