Known issues

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Revision as of 15:58, 5 May 2022 by Vaspmaster (talk | contribs)

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
2022-05-05 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/symbol.inc 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.


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