Changelog - Revision history

Singraber: /* FEATURE */

2026-03-31T22:17:34Z

FEATURE

← Older revision		Revision as of 22:17, 31 March 2026
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	**Thermodynamic integration for particle insertion using MLFF and empirical potentials (ML_LEMPPOT, ML_EMPPOT_RCUT, ML_SRPOT_B0, ML_SRPOT_N0, ML_SRPOT_S0,ML_MOPOT_NM, ML_MOPOT_DM, ML_MOPOT_RM, ML_MOPOT_RKM, ML_MOPOT_IJM).		**Thermodynamic integration for particle insertion using MLFF and empirical potentials (ML_LEMPPOT, ML_EMPPOT_RCUT, ML_SRPOT_B0, ML_SRPOT_N0, ML_SRPOT_S0,ML_MOPOT_NM, ML_MOPOT_DM, ML_MOPOT_RM, ML_MOPOT_RKM, ML_MOPOT_IJM).
	**Add "delta" mode ({{TAG\|ML_MODE\|delta}}): always adding the prediction from a given {{FILE\|ML_FF}} to the ab initio calculation results.		**Add "delta" mode ({{TAG\|ML_MODE\|delta}}): always adding the prediction from a given {{FILE\|ML_FF}} to the ab initio calculation results.
	**Experimental support for GRACE force fields in prediction-only mode (requires VASPml, Tensorflow and cppflow).		**Experimental support for [[Running GRACE force fields in VASP\|GRACE force fields]] in prediction-only mode (requires [[Makefile.include#VASPml_(experimental)\|VASPml]], Tensorflow and cppflow).
	*[[:Category:HDF5_support \| HDF5]]		*[[:Category:HDF5_support \| HDF5]]
	**Write phonon frequencies and eigenvectors to {{FILE\|vaspout.h5}}.		**Write phonon frequencies and eigenvectors to {{FILE\|vaspout.h5}}.

Kaltakm: /* IMPROVEMENT */

2026-03-17T15:21:13Z

IMPROVEMENT

← Older revision		Revision as of 15:21, 17 March 2026
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	**Increased number of frequency points for the low-scaling GW (i.e., {{TAG\|NOMEGA\|24\|op=>}}).		**Increased number of frequency points for the low-scaling GW (i.e., {{TAG\|NOMEGA\|24\|op=>}}).
	**Support for fast EXX mode in RPA and GW.		**Support for fast EXX mode in RPA and GW.
	**Double-counting corrections for RPA forces when using DFT+U		**Double-counting corrections for [[Known_issues#KnownIssue67 \| RPA forces when using DFT+U]].
	**Reduced memory usage in BSE calculations		**Reduced memory usage in BSE calculations
	**Improved support for single precision BSE with Lanczos algorithm.		**Improved support for single precision BSE with Lanczos algorithm.

Kaltakm: /* IMPROVEMENT */

2026-03-17T15:18:18Z

IMPROVEMENT

← Older revision		Revision as of 15:18, 17 March 2026
Line 59:		Line 59:
	**Increased number of frequency points for the low-scaling GW (i.e., {{TAG\|NOMEGA\|24\|op=>}}).		**Increased number of frequency points for the low-scaling GW (i.e., {{TAG\|NOMEGA\|24\|op=>}}).
	**Support for fast EXX mode in RPA and GW.		**Support for fast EXX mode in RPA and GW.
	**Double-counting corrections for RPA forces when using ~~PBE~~+U		**Double-counting corrections for RPA forces when using DFT+U
	**Reduced memory usage in BSE calculations		**Reduced memory usage in BSE calculations
	**Improved support for single precision BSE with Lanczos algorithm.		**Improved support for single precision BSE with Lanczos algorithm.

Wolloch: /* 6.6.0 */

2026-03-17T09:31:35Z

6.6.0

← Older revision		Revision as of 09:31, 17 March 2026
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	*Change parameters in semilocal functionals ({{TAG\|XCm_Pn}}).		*Change parameters in semilocal functionals ({{TAG\|XCm_Pn}}).
	*Greatly improved stability of noncollinear GGA and metaGGA calculations.		*Greatly improved stability of noncollinear GGA and metaGGA calculations.
	*Allowed the Ewald cutoff parameter to be changed.		*Allowed the Ewald-cutoff parameter to be changed.
	*Implement {{TAG\|KSPACING}} for {{FILE\|KPOINTS_OPT}} file using KSPACING_OPT.		*Implement {{TAG\|KSPACING}} for {{FILE\|KPOINTS_OPT}} file using KSPACING_OPT.
	*New CMake build system as an alternative to the traditional makefile.include's. See [[Installing_VASP.6.X.X#Install_VASP_with_CMake\|Install VASP with CMake]] for instructions.		*New CMake build system as an alternative to the traditional makefile.include's. See [[Installing_VASP.6.X.X#Install_VASP_with_CMake\|Install VASP with CMake]] for instructions.

Singraber at 10:48, 16 March 2026

2026-03-16T10:48:27Z

← Older revision		Revision as of 10:48, 16 March 2026
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	**[[LSCRPA \| spectral cRPA]].		**[[LSCRPA \| spectral cRPA]].
	**[[Constrained–random-phase–approximation_formalism#Off-centre_interactions \| multi-centre Coulomb matrix elements]].		**[[Constrained–random-phase–approximation_formalism#Off-centre_interactions \| multi-centre Coulomb matrix elements]].
	*Checkpointing of finite-difference calculations ({{TAG\|CHECKPOINT_FD}} when {{~~TAGO~~\|IBRION\|6}})		*Checkpointing of finite-difference calculations ({{TAG\|CHECKPOINT_FD}} when {{TAG\|IBRION\|6}})
	**[[Restarting_finite_differences_calculations#Restarting_a_finite_difference_calculation \| Restarting phonon calculations]].		**[[Restarting_finite_differences_calculations#Restarting_a_finite_difference_calculation \| Restarting phonon calculations]].
	**[[Restarting_finite_differences_calculations#Splitting_a_finite_difference_calculation \| Splitting phonon calculations]].		**[[Restarting_finite_differences_calculations#Splitting_a_finite_difference_calculation \| Splitting phonon calculations]].

Hampel: /* IMPROVEMENT */

2026-03-12T10:28:30Z

IMPROVEMENT

← Older revision		Revision as of 10:28, 12 March 2026
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	*Allowed the Ewald cutoff parameter to be changed.		*Allowed the Ewald cutoff parameter to be changed.
	*Implement {{TAG\|KSPACING}} for {{FILE\|KPOINTS_OPT}} file using KSPACING_OPT.		*Implement {{TAG\|KSPACING}} for {{FILE\|KPOINTS_OPT}} file using KSPACING_OPT.
			*New CMake build system as an alternative to the traditional makefile.include's. See [[Installing_VASP.6.X.X#Install_VASP_with_CMake\|Install VASP with CMake]] for instructions.

	=== BUGFIX ===		=== BUGFIX ===

Huebsch at 13:04, 11 March 2026

2026-03-11T13:04:32Z

← Older revision		Revision as of 13:04, 11 March 2026
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	**Write the metaGGA potential μ ({{TAG\|WRT_POTENTIAL\|xcmu}}).		**Write the metaGGA potential μ ({{TAG\|WRT_POTENTIAL\|xcmu}}).
	**Write the augmented total (core + valence) pseudo densities (<code>WRT_DENSITY = density gradient laplacian</code>).		**Write the augmented total (core + valence) pseudo densities (<code>WRT_DENSITY = density gradient laplacian</code>).
	**Write the kinetic energy density (LTAU and TAUCAR file).		**Write the kinetic energy density ({{TAG\|LTAU}} and {{FILE\|TAUCAR}} file).

	=== IMPROVEMENT ===		=== IMPROVEMENT ===

Huebsch: /* BUGFIX */

2026-03-10T11:28:46Z

BUGFIX

← Older revision		Revision as of 11:28, 10 March 2026
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	*Fixed deadlock in {{TAG\|VCAIMAGES}} runs caused by inconsistent {{FILE\|STOPCAR}}-check MPI_allreduce calls between MLFF and pure-DFT images.		*Fixed deadlock in {{TAG\|VCAIMAGES}} runs caused by inconsistent {{FILE\|STOPCAR}}-check MPI_allreduce calls between MLFF and pure-DFT images.
	*If there was an empty {{FILE\|PENALTYPOT}} file or none, the {{FILE\|HILLSPOT}} was not written from scratch.		*If there was an empty {{FILE\|PENALTYPOT}} file or none, the {{FILE\|HILLSPOT}} was not written from scratch.
	*{{TAG\|~~MD_ALGO~~\|5}} was not interacting with the {{FILE\|PENALTYPOT}} or {{FILE\|HILLSPOT}} file.		*{{TAG\|MDALGO\|5}} was not interacting with the {{FILE\|PENALTYPOT}} or {{FILE\|HILLSPOT}} file.
	*`spin = up` and `spin = down` in the corresponding `wannier90.X.win` input files were not specified for spin-polarized calculations.		*`spin = up` and `spin = down` in the corresponding `wannier90.X.win` input files were not specified for spin-polarized calculations.
	*Fixed {{TAG\|ML_MODE\|select}} when atom types for training structures were switched around.		*Fixed {{TAG\|ML_MODE\|select}} when atom types for training structures were switched around.
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	<!--*The kinetic energy density was kept in real-space but the Broyden mixer expects it to be in reciprocal space ({{TAG\|LMIXTAU}}.-->		<!--*The kinetic energy density was kept in real-space but the Broyden mixer expects it to be in reciprocal space ({{TAG\|LMIXTAU}}.-->
	*The {{FILE\|POSCAR}} scaling parameters were not correctly read in from {{FILE\|vaspin.h5}}.		*The {{FILE\|POSCAR}} scaling parameters were not correctly read in from {{FILE\|vaspin.h5}}.
	*Fix potential MPI deadlock when running with {{TAG\|KPAR\|1\|op=>}} by synchronizing SCF break/abort decisions across all ranks to avoid divergent control flow due to small roundoff differences in energy terms (e.g., Hartree) between {{TAG\|KPAR}} groups.		*Fix potential MPI deadlock when running with {{TAG\|KPAR\|1\|op=>}} by synchronizing SCF break/abort decisions across all ranks to avoid divergent control flow due to small roundoff differences in energy terms (e.g., Hartree) between {{TAG\|KPAR}} groups.

	== 6.5.1 ==		== 6.5.1 ==

Huebsch at 10:50, 10 March 2026

2026-03-10T10:50:51Z

← Older revision		Revision as of 10:50, 10 March 2026
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	**Restarting and splitting calculations of the [[Electron-phonon_potential_from_supercells \| electron-phonon potential]] ({{TAG\|ELPH_POT_GENERATE}}).		**Restarting and splitting calculations of the [[Electron-phonon_potential_from_supercells \| electron-phonon potential]] ({{TAG\|ELPH_POT_GENERATE}}).
	*[[:Category:Electron-phonon_interactions \| Electron-phonon]]		*[[:Category:Electron-phonon_interactions \| Electron-phonon]]
	**Computing electron-phonon matrix elements using ~~metaGGAs~~.		**Computing electron-phonon matrix elements using [[METAGGA\|meta-GGAs]].
	**Use reciprocal space for contraction when computing electron-phonon matrix elements.		**Use reciprocal space for contraction when computing electron-phonon matrix elements.
	**Computing the transport properties in CRTA using Wannier interpolation.		**Computing the transport properties in CRTA using Wannier interpolation.
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	**[[BEXX \| Short-range EXX]] within [[LMODELHF \| dielectric-dependent range-separated hybrid functionals]], enabling RS-DDH.		**[[BEXX \| Short-range EXX]] within [[LMODELHF \| dielectric-dependent range-separated hybrid functionals]], enabling RS-DDH.
	**Link to [[Simple-DFT-D3 \| simple DFT-D3]] package.		**Link to [[Simple-DFT-D3 \| simple DFT-D3]] package.
	**~~Suport~~ for {{TAG\|LOPTICS\|.TRUE.}} and kinetic-energy density dependent [[METAGGA\|~~metaGGAs~~]].		**Support for {{TAG\|LOPTICS\|.TRUE.}} and kinetic-energy-density-dependent [[METAGGA\|meta-GGAs]].
	*[[:Category:Machine-learned_force_fields \| Machine-learning force fields]]		*[[:Category:Machine-learned_force_fields \| Machine-learning force fields]]
	**Improved interface for [[Thermodynamic_integration_calculations \| thermodynamic integration]] (TI).		**Improved interface for [[Thermodynamic_integration_calculations \| thermodynamic integration]] (TI).

Huebsch at 10:44, 10 March 2026

2026-03-10T10:44:53Z

← Older revision		Revision as of 10:44, 10 March 2026
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	**Output to Magres format.		**Output to Magres format.
	*[[:Category:Bethe-Salpeter_equations \| Bethe-Salpeter equation]] (BSE)		*[[:Category:Bethe-Salpeter_equations \| Bethe-Salpeter equation]] (BSE)
	**Adds Gaussian smearing option for Lanczos algorithm.		**Adds Gaussian smearing option for Lanczos algorithm ({{TAG\|IBSE\|3}}).
	*GPU		*GPU
	**OpenMP offloading for Intel and AMD GPUs: DFT and hybrid functionals (beta).		**OpenMP offloading for Intel and AMD GPUs: DFT and hybrid functionals (beta).

← Older revision		Revision as of 10:48, 16 March 2026
Line 9:		Line 9:
	**[[LSCRPA \| spectral cRPA]].		**[[LSCRPA \| spectral cRPA]].
	**[[Constrained–random-phase–approximation_formalism#Off-centre_interactions \| multi-centre Coulomb matrix elements]].		**[[Constrained–random-phase–approximation_formalism#Off-centre_interactions \| multi-centre Coulomb matrix elements]].
	*Checkpointing of finite-difference calculations ({{TAG\|CHECKPOINT_FD}} when {{~~TAGO~~\|IBRION\|6}})		*Checkpointing of finite-difference calculations ({{TAG\|CHECKPOINT_FD}} when {{TAG\|IBRION\|6}})
	**[[Restarting_finite_differences_calculations#Restarting_a_finite_difference_calculation \| Restarting phonon calculations]].		**[[Restarting_finite_differences_calculations#Restarting_a_finite_difference_calculation \| Restarting phonon calculations]].
	**[[Restarting_finite_differences_calculations#Splitting_a_finite_difference_calculation \| Splitting phonon calculations]].		**[[Restarting_finite_differences_calculations#Splitting_a_finite_difference_calculation \| Splitting phonon calculations]].

← Older revision		Revision as of 11:28, 10 March 2026
Line 98:		Line 98:
	*Fixed deadlock in {{TAG\|VCAIMAGES}} runs caused by inconsistent {{FILE\|STOPCAR}}-check MPI_allreduce calls between MLFF and pure-DFT images.		*Fixed deadlock in {{TAG\|VCAIMAGES}} runs caused by inconsistent {{FILE\|STOPCAR}}-check MPI_allreduce calls between MLFF and pure-DFT images.
	*If there was an empty {{FILE\|PENALTYPOT}} file or none, the {{FILE\|HILLSPOT}} was not written from scratch.		*If there was an empty {{FILE\|PENALTYPOT}} file or none, the {{FILE\|HILLSPOT}} was not written from scratch.
	*{{TAG\|~~MD_ALGO~~\|5}} was not interacting with the {{FILE\|PENALTYPOT}} or {{FILE\|HILLSPOT}} file.		*{{TAG\|MDALGO\|5}} was not interacting with the {{FILE\|PENALTYPOT}} or {{FILE\|HILLSPOT}} file.
	*`spin = up` and `spin = down` in the corresponding `wannier90.X.win` input files were not specified for spin-polarized calculations.		*`spin = up` and `spin = down` in the corresponding `wannier90.X.win` input files were not specified for spin-polarized calculations.
	*Fixed {{TAG\|ML_MODE\|select}} when atom types for training structures were switched around.		*Fixed {{TAG\|ML_MODE\|select}} when atom types for training structures were switched around.
Line 111:		Line 111:
	<!--*The kinetic energy density was kept in real-space but the Broyden mixer expects it to be in reciprocal space ({{TAG\|LMIXTAU}}.-->		<!--*The kinetic energy density was kept in real-space but the Broyden mixer expects it to be in reciprocal space ({{TAG\|LMIXTAU}}.-->
	*The {{FILE\|POSCAR}} scaling parameters were not correctly read in from {{FILE\|vaspin.h5}}.		*The {{FILE\|POSCAR}} scaling parameters were not correctly read in from {{FILE\|vaspin.h5}}.
	*Fix potential MPI deadlock when running with {{TAG\|KPAR\|1\|op=>}} by synchronizing SCF break/abort decisions across all ranks to avoid divergent control flow due to small roundoff differences in energy terms (e.g., Hartree) between {{TAG\|KPAR}} groups.		*Fix potential MPI deadlock when running with {{TAG\|KPAR\|1\|op=>}} by synchronizing SCF break/abort decisions across all ranks to avoid divergent control flow due to small roundoff differences in energy terms (e.g., Hartree) between {{TAG\|KPAR}} groups.

	== 6.5.1 ==		== 6.5.1 ==

← Older revision		Revision as of 10:50, 10 March 2026
Line 14:		Line 14:
	**Restarting and splitting calculations of the [[Electron-phonon_potential_from_supercells \| electron-phonon potential]] ({{TAG\|ELPH_POT_GENERATE}}).		**Restarting and splitting calculations of the [[Electron-phonon_potential_from_supercells \| electron-phonon potential]] ({{TAG\|ELPH_POT_GENERATE}}).
	*[[:Category:Electron-phonon_interactions \| Electron-phonon]]		*[[:Category:Electron-phonon_interactions \| Electron-phonon]]
	**Computing electron-phonon matrix elements using ~~metaGGAs~~.		**Computing electron-phonon matrix elements using [[METAGGA\|meta-GGAs]].
	**Use reciprocal space for contraction when computing electron-phonon matrix elements.		**Use reciprocal space for contraction when computing electron-phonon matrix elements.
	**Computing the transport properties in CRTA using Wannier interpolation.		**Computing the transport properties in CRTA using Wannier interpolation.
Line 30:		Line 30:
	**[[BEXX \| Short-range EXX]] within [[LMODELHF \| dielectric-dependent range-separated hybrid functionals]], enabling RS-DDH.		**[[BEXX \| Short-range EXX]] within [[LMODELHF \| dielectric-dependent range-separated hybrid functionals]], enabling RS-DDH.
	**Link to [[Simple-DFT-D3 \| simple DFT-D3]] package.		**Link to [[Simple-DFT-D3 \| simple DFT-D3]] package.
	**~~Suport~~ for {{TAG\|LOPTICS\|.TRUE.}} and kinetic-energy density dependent [[METAGGA\|~~metaGGAs~~]].		**Support for {{TAG\|LOPTICS\|.TRUE.}} and kinetic-energy-density-dependent [[METAGGA\|meta-GGAs]].
	*[[:Category:Machine-learned_force_fields \| Machine-learning force fields]]		*[[:Category:Machine-learned_force_fields \| Machine-learning force fields]]
	**Improved interface for [[Thermodynamic_integration_calculations \| thermodynamic integration]] (TI).		**Improved interface for [[Thermodynamic_integration_calculations \| thermodynamic integration]] (TI).