MAP_CONSISTENT

[Grzegorz Wieczorek]

Hi! I noticed that MAP_CONSISTENT just disappeared from the online docs, which is consistent (:D) with the cp2k 8.0 dev - it does not recognise the keyword. Could any of you guys provide a little of explanation, or a hint how to replace it in a new input? I would be really grateful!

Best,

g

[hut...@chem.uzh.ch]

Hi
MAP_CONSISTENT was default since a very long time. Originally,
this was an improvement to the accuracy of the KS Hamiltonian.
It was slightly more expensive than the original implementation
but the benefits (more smooth convergence) are more important.
We believe that there was no more use for the option (to switch
off consistent mapping) so it has been removed.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Grzegorz Wieczorek"
Sent by: cp...@googlegroups.com
Date: 12/27/2020 12:03AM
Subject: [CP2K:14438] MAP_CONSISTENT

Hi! I noticed that MAP_CONSISTENT just disappeared from the online docs, which is consistent (:D) with the cp2k 8.0 dev - it does not recognise the keyword. Could any of you guys provide a little of explanation, or a hint how to replace it in a new input? I would be really grateful!
Best,
g

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[Grzegorz Wieczorek]

Hello,

Thank you, that is great to know.

Regards,

g