[QE-users] HFX and USPP (QE6.3)

[Tobias Kloeffel]

Hi Lorenzo,

since no one else noticed it, I guess there is not much interest in 
implementing it? I saw USPP + SCDM on some
  old slides from the development meeting back in 2017. However, if 
forces are not available I guess SCDM is also not on the current todo list?



On 2/13/19 12:34 PM, Lorenzo Paulatto wrote:
>> The energy minimum is at around 1.249A whereas the force minimum is 
>> at 1.253A, is there something missing in the force evaluation if PBE0 
>> is used?
>
> It is quite likely, I did not implement it and I doubt anybody else 
> did. I think it is more or less a matter of adding the HF 
> contributions to the hamiltonian (deexx from vexx) to the expression 
> of the ultrasoft forces, but there is some complexity with the 
> indexes, I think.
>
> Anyway, I confirm it is probably not implemented and should be prevented
>
>

-- 
M.Sc. Tobias Klöffel
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Interdisciplinary Center for Molecular Materials (ICMM)
and Computer-Chemistry-Center (CCC)
Department Chemie und Pharmazie
Friedrich-Alexander-Universität Erlangen-Nürnberg
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E-mail: tobias.kloeffel at fau.de