Of course, this combination is not as versatile as the meta-GGA-level SCAN+rVV10, however it does not suffer from numerical instability and divergence. It is the best dispersion-corrected semilocal functional for layered materials to date.Ĭombing PBE-GGA with rVV10 with a judicious choice of the damping parameter also works very well for layered materials, and I coined it as PBE+rVV10L with the 'L' denoting for layered materials. SCAN+rVV10 is a versatile van der Waals density functional by combing the Strongly Constrained Appropriately Normed (SCAN) meta-GGA semilocal exchange-correlation functional with the rVV10 non-local correlation functional. VV10 has been available in many quantum chemistry codes like Q-CHEM and ORCA, and rVV10 has been implemented in codes such as Quantum Espresso, SIESTA, CP2K, ONETEP, and VASP. rVV10 denotes for the revised VV10 method allowing for fast implementation. VV10 denotes for the non-local van der Waals correlation functional devised by O.A. The implementation was done by me and Dr.

RVV10: Implemented within VASP, will be included within next versions, and is available for versions 5.3.5 and 5.4.1 on request by email (Please make sure you have legal access to VASP). I am using Pylada for preparing, managing, and processing ab-initio, mainly VASP, calculations.

Pylada: This is a suite of python computational framework for first-principles computation, including that for defect properties with the supercell approach.

Vasp 5.4.4 manual