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wangyikeco木虫 (正式写手)
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NEW RELEASE: VASP.6.6.0
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NEW RELEASE: VASP.6.6.0 March 10, 2026 NEW RELEASE: VASP.6.6.0 We are pleased to announce a new version of VASP with many exciting new features. Please check out the release video and our Wiki to learn more about what new quantities and methods are available to you now. If you have an active VASP license, you can download the new version in the VASP Portal. 6.6.0 FEATURE X-ray absorption spectra (XAS) using the Bethe-Salpeter equation (BSE). Calculate exciton wavefunction for core excitations. Constrained random-phase approximation (cRPA). spectral cRPA. multi-centre Coulomb matrix elements. Checkpointing of finite-difference calculations (CHECKPOINT_FD when IBRION = 6) Restarting phonon calculations. Splitting phonon calculations. Restarting and splitting calculations of the electron-phonon potential (ELPH_POT_GENERATE). Electron-phonon Computing electron-phonon matrix elements using meta-GGAs. Use reciprocal space for contraction when computing electron-phonon matrix elements. Computing the transport properties in CRTA using Wannier interpolation. Nuclear magnetic resonance (NMR) Spin-orbit coupling for NMR chemical shieldings (LSOSHIFT = .TRUE.). ZORA scalar-relativistic chemical shieldings (LZORA = .TRUE.). Updated chemical shieldings output in OUTCAR (cf. LNMRLEG = .TRUE.). Print current response (WRT_NMRCUR) and the nucleus-independent chemical shielding (NUCIND). Output to Magres format. Bethe-Salpeter equation (BSE) Adds Gaussian smearing option for Lanczos algorithm (IBSE = 3). GPU OpenMP offloading for Intel and AMD GPUs: DFT and hybrid functionals (beta). Exchange-correlation functionals Short-range EXX within dielectric-dependent range-separated hybrid functionals, enabling RS-DDH. Link to simple DFT-D3 package. Support for LOPTICS = .TRUE. and kinetic-energy-density-dependent meta-GGAs. Machine-learning force fields Improved interface for thermodynamic integration (TI). 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 (ML_MODE = delta): always adding the prediction from a given ML_FF to the ab initio calculation results. Experimental support for GRACE force fields in prediction-only mode (requires VASPml, Tensorflow and cppflow). HDF5 Write phonon frequencies and eigenvectors to vaspout.h5. HDF5 output for cRPA calculations and GW electron self-energy. Write exciton wavefunction to vaspout.h5. Output Write the metaGGA potential μ (WRT_POTENTIAL = xcmu). Write the augmented total (core + valence) pseudo densities (WRT_DENSITY = density gradient laplacian). Write the kinetic energy density (LTAU and TAUCAR file). IMPROVEMENT Electron-phonon List of carrier density ranges in electron-phonon transport calculations (ELPH_SELFEN_CARRIER_DEN_RANGE). Reduced memory consumption in electron-phonon calculations. Machine-learning force fields New output in ML_LOGFILE: type-dependent output for various reported errors, species quantities for forces, and normalized errors for energies, forces and stress (NORME lines). Reduced memory footprint for ML_MODE = train with ML_CALGO = 1. Reduced memory footprint at the cost of fitting performance with ML_SAVECMAT = .FALSE. (experimental). Improve default settings: shared memory behavior (ML_NCSHMEM), spilling factor switched always switched on, the calculation will end if the spilling factor becomes critically large (>0.9), and ML_OUTBLOCK = 10. Many-body perturbation theory Added support for NKRED in RPA and GW (quartic scaling). Improved RPA forces and EXX-energies in low-scaling GW calculations (LFOCKSTD). Increased number of frequency points for the low-scaling GW (i.e., NOMEGA > 24). Support for fast EXX mode in RPA and GW. Double-counting corrections for RPA forces when using DFT+U. Reduced memory usage in BSE calculations Improved support for single precision BSE with Lanczos algorithm. Change parameters in semilocal functionals (XCm_Pn). Greatly improved stability of noncollinear GGA and metaGGA calculations. Allowed the Ewald-cutoff parameter to be changed. Implement KSPACING for KPOINTS_OPT file using KSPACING_OPT. New CMake build system as an alternative to the traditional makefile.include's. See Install VASP with CMake for instructions. BUGFIX MD driven by VASPml (inside VASP or LAMMPS) crashed if the number of MPI tasks was larger than the number of atoms. The use of the SCPC method was broken for ALGO = A. The PLUGINS/LOCAL_POTENTIAL energy contribution was not correctly added to the total energy for ALGO ≠ Normal. The eigenvalues of the dynamical matrix written to vaspout.h5 had the wrong sign. The use of symmetry was broken in ALGO = TIMEEV. The "selfen_carrier_per_cell" and "selfen_carrier_den" variables were swapped in the vaspout.h5 file in the "/results/electron_phonon/electrons/chemical_potential" group. For these INCAR tags, ELPH_SELFEN_CARRIER_DEN, ELPH_SELFEN_CARRIER_PER_CELL, or ELPH_SELFEN_MU in the electron-phonon driver only the first element was written to vasprun.xml or vaspout.h5 file. RPA forces for spin-polarized systems were wrong. Tamm-Dancoff was not working correctly when VASP was built with ELPA. Closing vaspin.h5 in INIT_MPI broke the restart from HDF5 capability. NBANDS was reduced if the net magnetic moment is negative. Setting the tag ELPH_SELFEN_ENERGY_WINDOW was not updating the values of ELPH_SELFEN_BAND_START and ELPH_SELFEN_BAND_STOP for the computation of the electron-phonon matrix elements. Correctly account for external electric field when determining symmetry operations using EFIELD and IDIPOL = 1-3. PROCAR_OPT was broken for VASP 6.5.0 and 6.5.1. For very dense k-meshes, a crash could occur in the subroutine TETIRR, cf. the forum post (https://www.vasp.at/forum/viewtopic.php?t=19800). The ionic CG algorithm (IBRION = 2) for the Brent algorithm determined the bracketing interval improperly. Fixed I_CONSTRAINED_M = .TRUE. calculations on GPU, which crashed or produced wrong results. Fixed computation of mobilities for linear grids (ELPH_TRANSPORT_DRIVER = 1), the Onsager coefficients from the electron and hole resolved transport function were not computed. Fixed incorrect handling of spin channels in electron–phonon matrix element calculations for ISPIN = 2, and optimized potential interpolation to process each spin channel separately. The zero-field-splitting (LDMATRIX = .TRUE.) led to randomly wrong results, especially with the GNU compiler. Fix integer overflows resulting in errors or NaNs appearing in long MD runs (combinations of large NSW, ML_OUTBLOCK, NBLOCK, KBLOCK values). With zero conductivity, NaN appeared for other transport coefficients, now instead they are set to zero. Fixed wrong formatting of partial DOS in DOSCAR when f-states are present in noncollinear runs. Previously, f-state contributions were written in a new line instead of using the columns after the d-states. Running DFPT for electric fields LEPSILON = .TRUE. or ionic displacements IBRION = 7-8 was inadvertently blocked for deorbitalized metaGGAs. Update ionic positions for CONTCAR, XDATCAR, and CHGCAR during interactive mode (IBRION = 11). Order of electron eigenvalues if LDIAG = .FALSE. between ionic steps was not conserved (FERDO). The exchange and correlation components of the BEEF functional (GGA = BF) were not multiplied by the parameters AGGAX and AGGAC. During a geometry relaxation, the new atomic positions and cell parameters were not passed to libMBD, cf. https://www.vasp.at/forum/viewtopic.php?t=20071. Fixed deadlock in VCAIMAGES runs caused by inconsistent STOPCAR-check MPI_allreduce calls between MLFF and pure-DFT images. If there was an empty PENALTYPOT file or none, the HILLSPOT was not written from scratch. MDALGO = 5 was not interacting with the PENALTYPOT or HILLSPOT file. `spin = up` and `spin = down` in the corresponding `wannier90.X.win` input files were not specified for spin-polarized calculations. Fixed ML_MODE = select when atom types for training structures were switched around. The spilling factor was calculated incorrectly in the fast prediction mode if the order of atom species in the current structure differed from that of the force field. An issue in VCAIMAGES where MLFF calculations in any of the images failed unless a non-empty ML_FF file was also present in the top directory. Sign error in the surface-normal component of the reciprocal-space Ewald force and NaN for large vacuum spacing for 2D truncation (KERNEL_TRUNCATION/IDIMENSIONALITY = 2). Fix the output for the electron-phonon renormalization of the gaps for ISPIN = 2. Deprecate PLUGINS/MACHINE_LEARNING due to inconsistency between units for VASP and ASE stresses - use PLUGINS/FORCE_AND_STRESS instead. Neighbor list for DFT-D3 was determined for a fixed radius (50.2 Å, and 21.167 Å; two-body interaction cutoff, and coordination number cutoff), so VDW_RADIUS and VDW_CNRADIUS did not work correctly for values larger than these. ELPH_DRIVER = mels with ISPIN = 2 produced incorrect output due to improper k-point counter handling in the spin-dependent accumulator. The POSCAR scaling parameters were not correctly read in from vaspin.h5. Fix potential MPI deadlock when running with KPAR > 1 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 KPAR groups. |
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