[QE-users] Wrong r2r4 value for Ba in the dft-d3 code

[Vahid Askarpour]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220708/e078cb1c/attachment.html>