Known issues: Difference between revisions

Revision as of 07:37, 4 April 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
2022-02-04	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 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.
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.
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.

@@ Line 18: / Line 18: @@
 | 2022-03-14  ||style = "background:#EAAEB2"| 6.2.0 ||style = "background:#9AB7FE"| 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 <code>mlwf.F</code> file: <code>MLWF%LPRJ_functions(IS)%spin_qaxis = proj_s_qaxisx(3,IS)</code> should instead be: <code>MLWF%LPRJ_functions(IS)%spin_qaxis = proj_s_qaxisx(:,IS)</code>. Thanks to Domenico Di Sante for reporting this [https://www.vasp.at/forum/viewtopic.php?f=3&t=18424 bug].
+|-
+| 2021-05-28  ||style = "background:#EAAEB2"| 6.2.0 ||style = "background:#9AB7FE"| 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 [https://vasp.at/forum/viewtopic.php?f=3&t=18140 bug].