Known issues: Difference between revisions

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! Date  !! style="text-align:center;"| Version first noticed !! Version fixed !! Description
! Date  !! style="text-align:center;"| Version first noticed !! Version fixed !! Description
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| 2022-05-05 ||style = "background:#EAAEB2"| 6.3.1 ||style = "background:#9AB7FE"| to be announced ||
| 2022-05-11 ||style = "background:#EAAEB2"| 6.3.1 ||style = "background:#9AB7FE"| to be announced ||
'''Rearrangement routine for ML_AB file from machine-learned force fields for ML_ISTART=1''': In continuation runs (ML_ISTART=1), if the current-structure has the same number of atom types and atoms per type as some of the structures in the ML_AB file and these structures are not the last block of structures in the ML_AB file, the ML_AB file is rearranged so that these structures are at the end of the ML_AB file. At the beginning the of the ML_AB there are local reference configurations who's indices refer to the structure numbers in the ML_AB file. These lists should be also updated after the rearrangement, but they are not and are wrongly referring to the old order. Note: This bug only occurs if a continuation run is started where one learns on a structure which has already been learned before and there have been one or more other structures learned in between.
'''Rearrangement routine for ML_AB file from machine-learned force fields for ML_ISTART=1''': In continuation runs (ML_ISTART=1), if the current-structure has the same number of atom types and atoms per type as some of the structures in the ML_AB file and these structures are not the last block of structures in the ML_AB file, the ML_AB file is rearranged so that these structures are at the end of the ML_AB file. At the beginning the of the ML_AB there are local reference configurations who's indices refer to the structure numbers in the ML_AB file. These lists should be also updated after the rearrangement, but they are not and are wrongly referring to the old order. Note: This bug only occurs if a continuation run is started where one learns on a structure which has already been learned before and there have been one or more other structures learned in between.



Revision as of 14:01, 11 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
2022-05-11 6.3.1 to be announced

Rearrangement routine for ML_AB file from machine-learned force fields for ML_ISTART=1: In continuation runs (ML_ISTART=1), if the current-structure has the same number of atom types and atoms per type as some of the structures in the ML_AB file and these structures are not the last block of structures in the ML_AB file, the ML_AB file is rearranged so that these structures are at the end of the ML_AB file. At the beginning the of the ML_AB there are local reference configurations who's indices refer to the structure numbers in the ML_AB file. These lists should be also updated after the rearrangement, but they are not and are wrongly referring to the old order. Note: This bug only occurs if a continuation run is started where one learns on a structure which has already been learned before and there have been one or more other structures learned in between.

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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