NEW RELEASE: VASP.6.4.1

A new release of VASP is available for download now!

This release differs from VASP.6.4.0 by the following changes/additions (amongst others):

• Fixes:
  • Corrupt ML_FF files on some systems due to parallel writing and opening of these files.
  • ML_MODE=RUN broken for fast version if production run is carried out for subtypes of types in ML_FF file.
  • Bug in sparsification routine for default values of ML_MB.
  • Memory estimates too low in ML_LOGFILE for ML_IALGO_LINREG=4 (SVD).
  • Numerical issues for small Bayesian error estimates (square root of negative numbers is now caught).

• Improvements:
  • ML_MB can be set to smaller numbers than the number of local reference configurations on the ML_AB file. This way the accuracy can be controlled via ML_MB.
  • Improved default values for many machine learning related variables.
  • ML_ICRITERIA=3 new default for ML_MODE=SELECT.
  • Significantly less memory needed for ML_IALGO_LINREG=4 (SVD).

Go to the VASP Portal to get VASP.6.4.1. This requires a VASP.6 license issued by the VASP Software GmbH.
Get a license!