posted on 2015-10-23, 11:56authored byAdam JacksonAdam Jackson, Jonathan Skelton, Christopher Hendon, Keith Butler, Aron Walsh
Supporting data for a novel optimisation approach, usind data from inexpensive exchange-correlation functionals to correct the volume estimates for more expensive methods. Output files and energy-volume data from density functional theory (DFT) calculations with VASP and FHI-aims quantum chemistry codes.