xnn.common.models.d3.PBE0_D3BJ

xnn.common.models.d3.PBE0_D3BJ = {'a1': 0.4145, 'a2': 4.8593, 'alp': 14.0, 's6': 1.0, 's8': 1.2177, 's9': 0.0}

rational damping (2011, table 2) and zero damping (2010, table IV). s9 = 0 as recommended in the 2010 paper and as the reference code’s default; set s9 = 1 for D3(BJ)-ATM.

Type:

PBE0 parameters of the two papers