NEW RELEASE: VASP.6.4.0
A new release of VASP is available for download now!
This release differs from VASP.6.3.2 by the following changes/additions (amongst others):
- DFT and hybrid functionals:
- IVDW_NL: A new tag to choose the version of the nonlocal vdW-DF functional.
- Spin-polarized formulation for nonlocal vdW functionals.
- Hybrid functionals that combine MGGA and Hartree-Fock.
- Laplacian-dependent MGGA.
- Local mBJ potential.
- ACFDT and GW:
- Added EVGW0R algorithm (NATURALO=4).
- all-in-one GW mode improved (LALL_IN_ONE).
- OpenACC port to GPU of ALGO = ACFDTR.
- Machine learned force fields:
- New fast-prediction mode (typically 20-100 times faster MD trajectories are possible).
- Improved neighbor list algorithm (cell lists + Verlet lists, supports fast-prediction mode).
- New “super”-tag ML_MODE for easy training and application of ML force fields.
- New human-readable header for ML_FF file containing most important parameters, corresponding time stamp in ML_LOGFILE.
- Regularized SVD for refitting with optimized default parameters (ML_IALGO_LINREG = 4).
- Additional ML tags presented in ML_LOGFILE.
- Added Nose-hoover chain thermostat
- Added option to set Fermi energy in the middle of the band gap (EFERMI = MIDGAP).
- Created new command line argument “–dry-run” to check the setup.
- Allow faster wavefunction initialization with parallel random numbers (RANDOM_GENERATOR = PCG_32).
- Write additional output to vaspout.h5 for extraction with py4vasp (pair correlation function, dielectric function, velocities).
- Various improvements and bugfixes.
Go to the
VASP Portal to get VASP.6.4.0.
This requires a VASP.6 license issued by the VASP Software GmbH.
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