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Known issues

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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 6.3.2

ML_ISTART=1 fails for some scenarios: Due to a bug in the rearrangement of the structures found on the ML_AB file, restarting the training of a force field by means of ML_ISTART=1 fails in some cases. N.B.: this problem only occurs in a scenario where one repeatedly restarts the training, and returns to training for a structure that was trained on before (that means exactly same element types and number of atoms per element), but not immediately before. Example: one starts training a force field for structure A, follows this by a continuation run to train for structure B, and then restarts a second time returning to training for structure A again.

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 mlwf.F file: MLWF%LPRJ_functions(IS)%spin_qaxis = proj_s_qaxisx(3,IS) should instead be: MLWF%LPRJ_functions(IS)%spin_qaxis = proj_s_qaxisx(:,IS). Thanks to Domenico Di Sante for reporting this bug.

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 ML_AVAILABLE in line 626 of src/ by adding a ! in front, i.e. it should look like this: !#define ML_AVAILABLE. Then do a complete rebuild of VASP: run make veryclean followed by your desired build command.

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.