Known issues: Difference between revisions

From VASP Wiki
VisualWikitext
No edit summary
No edit summary
Line 12: Line 12:


|-
|-
| 2022-02-04 ||style = "background:#EAAEB2"| 6.3.0 ||style = "background:#ACE9E5"| 6.3.1 ||
| 2022-05-05 ||style = "background:#EAAEB2"| 6.2.0 ||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&ndash;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.
'''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 &Gamma;-point in hybrid functional band structure calculations (see {{TAG|HFRCUT}}) was only correctly implemented for PBE0 and {{TAG|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  ||style = "background:#EAAEB2"| 6.2.0 ||style = "background:#ACE9E5"| 6.3.1 ||
| 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].
|-
| 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&ndash;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.


|-
|-
Line 23: Line 27:
'''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.  
'''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].
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].


|}
|}

Revision as of 15:58, 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
2022-05-05 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.

Contents

Retrieved from "https://www.vasp.at/wiki/index.php?title=Known_issues&oldid=17610"