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

[Michal Krompiec]

Dear Paolo,
Do you mean L-ACE https://arxiv.org/pdf/1801.09263.pdf? Is L-ACE already
available in the development branch?
Best,
Michal Krompiec
Merck / U Southampton

On Thu, 14 Feb 2019 at 15:21, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

> SCDM is coming (very) soon but not with USPP
>
> Paolo
>
> On Thu, Feb 14, 2019 at 12:46 PM Tobias Kloeffel <tobias.kloeffel at fau.de>
> wrote:
>
>> 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
>> =======================================================
>> Interdisciplinary Center for Molecular Materials (ICMM)
>> and Computer-Chemistry-Center (CCC)
>> Department Chemie und Pharmazie
>> Friedrich-Alexander-Universität Erlangen-Nürnberg
>> Nägelsbachstr. 25
>> D-91052 Erlangen, Germany
>>
>> Room: 2.305
>> Phone: +49 (0) 9131 / 85 - 20423
>> Fax: +49 (0) 9131 / 85 - 26565
>>
>> =======================================================
>>
>> E-mail: tobias.kloeffel at fau.de
>>
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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
>
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