DFT exchange-correlation functionals
DFT exchange-correlation functionals, aimed at maximizing the accuracy in describing a broad set of properties of transition metal systems
Recently, the surface chemistry group of IQTCUB have developed and published a couple of new DFT exchange-correlation functionals, aimed at maximizing the accuracy in describing a broad set of properties of transition metal systems. These functionals, named VV and VVsol, are derived from PBE and PBEsol, adjusting the exchange and correlation m and bcoefficients in the former, and restoring the local spin density response on the latter. See the full article in the following link.
We have compiled and tested a modified version of VASP, ready-to-use, which we are glad to share with any IQTCUB researcher having a valid VASP license. This version is already available in iqtc04, 06, 08, and 09 clusters, and to use it one has only to load its module in the script.
module load vasp/vv
and turn the functionals on by adding the following tags in the INCAR files
GGA = PS
BETT = 0.0667
UMM = 0.2099
GGA = PS
BETT = 0.0375
UMM = 0.1235
We hope that this is useful for you, or even the possibility of adjusting such parameters for your purposes. If you have colleagues from other centres interested in using such functionals or having the possibility of modifying such parameters, we have a guide with the how-to-implement, deliverable by simple e-mailing to firstname.lastname@example.org
Authors: Lorena Vega, Francesc Vines