Known issues

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

Version fixed	Version first noticed	Date	Description
6.3.1	6.2.0	2022-05-05	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.
6.3.1	6.2.0	2022-03-14	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.
6.3.1	6.3.0	2022-02-04	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.
6.3.0	6.2.0	2021-05-28	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.
6.2.0	6.1.0	2022-08-29	Inconsistent energy for fixed electron occupancies: Rickard Armiento pointed out that the HF total energy for fixed electron occupancies was inconsistent when compared to 5.4.4 or older versions. This bug was introduced in 6.1.0 in order to support IALGO=3 in combination with ISMEAR=-2 (for `SPHPRO` calculations as post-processing step) but broke the CG algorithms (IALGO=53) The fix was added in `src/main.F` with `IF (INFO%LONESW .OR. (INFO%IALGO==3 .AND. KPOINTS%ISMEAR/=-2)) THEN \n IF (INFO%LONESW) W_F%CELTOT = W%CELTOT` .
>=6	<6	2023-10-31	For LORBIT >= 11 and ISYM = 2, the partial charge densities are not correctly symmetrized: This can result in different charges for symmetrically equivalent partial charge densities. For older versions of VASP, we recommend a two-step procedure: 1. Self-consistent calculation with symmetry switched on (ISYM=2) 2. Recalculation of the partial charge density with symmetry switched off (ISYM=0) To avoid unnecessary large WAVECAR files, we recommend setting LWAVE=.FALSE. in step 2.