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

[Paolo Giannozzi]

Thank you for reporting this. That value was wrong from the first 
release of the dft-d3 code in QE (v.6.2.1). Will be fixed

Paolo

On 08/07/2022 23:11, Vahid Askarpour wrote:
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222