Dear QE Community, In the file core.f90 of the dft-d3 folder of QE-7.0, the r2r4 data for Ba is given as 0.15679528_wp (column 1 line 12 of the data r2r4 Table).
&0.15679528_wp, 9.35167836_wp, 9.06926079_wp, 8.97241155_wp, 8.90092807_wp,& The correct value is 10.15679528_wp. The correct value is confirmed through the Abinit code and the D3 code from Grimme’s website. The change is a factor of 100 which makes C8 off by 10,000. In our case, the D3 dispersion energy changed by a factor of 3 because of this error. Regards, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA
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