Minnesota Functionals in VASP program

The Vienna Ab-initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.

The local meta-GGA functional M06-L is available in VASP 5.2.12 and later.

To perform M06-L calcualtions in VASP, please note the following:

1. Download the latest PAW potentials containing kinetic energy densities for meta-GGA calculations. For this, please log into your account in the VASP webpage, and download the latest PAW potential file named potpaw_PBE.52.tar.gz.

2. Note that meta-GGA calculations are difficult to converge in VASP, so users are always recommended to converge a PBE calculations first, and then read in the converged wave functions as initial guess for M06-L calcualtions.

3. Use the all-band minimization algorithm and accurate integration grid by setting the keywords



For more information regarding use of VASP, please refer to the VASP Homepage

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