Known issues: Difference between revisions
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| 2022-02-04 ||style = "background:#EAAEB2"| 6.3.0 ||style = "background:# | | 2022-02-04 ||style = "background:#EAAEB2"| 6.3.0 ||style = "background:#ACE9E5"| 6.3.1 || | ||
'''Incompatibility with Fujitsu compiler''': Fujitsu's Fortran compiler does not support overloaded internal subroutines. A simple workaround is to compile without [[:Category:Machine-learned force fields|machine-learning–force-fileds capabilities]]. Comment out the macro definition of <code>ML_AVAILABLE</code> in line 626 of <code>src/symbol.inc</code> by adding a <code>!</code> in front, i.e. it should look like this: <code>!#define ML_AVAILABLE</code>. Then do a complete rebuild of VASP: run <code>make veryclean</code> followed by your desired build command. | '''Incompatibility with Fujitsu compiler''': Fujitsu's Fortran compiler does not support overloaded internal subroutines. A simple workaround is to compile without [[:Category:Machine-learned force fields|machine-learning–force-fileds capabilities]]. Comment out the macro definition of <code>ML_AVAILABLE</code> in line 626 of <code>src/symbol.inc</code> by adding a <code>!</code> in front, i.e. it should look like this: <code>!#define ML_AVAILABLE</code>. Then do a complete rebuild of VASP: run <code>make veryclean</code> followed by your desired build command. | ||
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| 2022-03-14 ||style = "background:#EAAEB2"| 6.2.0 ||style = "background:# | | 2022-03-14 ||style = "background:#EAAEB2"| 6.2.0 ||style = "background:#ACE9E5"| 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]. | '''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]. | ||
Revision as of 13:05, 5 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 |
|---|---|---|---|
| 2022-02-04 | 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 |
| 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 |
| 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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