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 wrote:
> SCDM is coming (very) soon but not with USPP
>
> Paolo
>
> On Thu, Feb 14,
SCDM is coming (very) soon but not with USPP
Paolo
On Thu, Feb 14, 2019 at 12:46 PM Tobias Kloeffel
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
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,
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
Dear all,
since I did not find anything in the release notes about the status of
HFX in combination with USPP, I performed a small test with two C-atoms.
The results, however, look odd:
The energy minimum is at around 1.249A whereas the force minimum is at
1.253A, is there something missing
