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)
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Friedrich-Alexander-Universität Erlangen-Nürnberg
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