[QE-users] [SPAM] DFT-D3 and HP code

[Giuseppe Mattioli]

Dear Sergey
DFT-D3 is a semiempirical pairwise correction to forces added on top  
of the Hellmann-Feynman forces. You should be safely able to use HP to  
calculate the ab initio U correction without D3 and then add again the  
D3 correction to optimize your structure in a DFT+U+D3 fashion. If  
this is somehow "uncomfortable", you may also use one of the several  
vdwdf implementations to calculate U, dropping the semiempirical D3  
term.
HTH
Giuseppe

Quoting Sergey Lisenkov <proffess at yandex.ru>:

> Dear developers,
>  
> I was wondering if current version of HP code (to calculate U correction)
> can be used for the materials where dispersion corrections (like D3) is
> used. In the past, I calculated U correction in MOFs (with D3) using old
> version PW/HP (6.7 version) with no problems. Now, for different material
> (ferromagnetic metal) I tried the procedure and HP code died after reading
> data with segmentation fault after printing D3 information. If I don't use
> DFT-D3, it works. This is for 7.1 version. I tried different machines and
> the same problem persists.
>  
> Is it a bug?
>  
> Thank you,
>  Sergey
>  
>   Research Professor,
>   University of South Florida



GIUSEPPE MATTIOLI
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