CP2K Δ-value in the recent international DFT Benchmark ?

[Simiam Ghan]

Hello all,

Out of interest are there any plans for CP2K to participate in this recent benchmark of DFT codes?  I was just suprised not to see it on the list. 

https://molmod.ugent.be/deltacodesdft

Greetings,

Simiam Ghan

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

Hi

The Delta test requires a k-point code and CP2K was at that time not
(and in fact still isn't fully) able to perform such calculations.
We will in the future (hopefully) be able to provide this type of
tests.

regards

Juerg
--------------------------------------------------------------
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: Simiam Ghan
Sent by: cp...@googlegroups.com
Date: 08/24/2016 12:23PM
Subject: [CP2K:8093] CP2K Δ-value in the recent international DFT Benchmark ?

Hello all,Out of interest are there any plans for CP2K to participate in this recent benchmark of DFT codes?  I was just suprised not to see it on the list. https://molmod.ugent.be/deltacodesdft
Greetings,Simiam Ghan



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[Leopold Talirz]

Hi,

4 years later, is there an update on the status of the delta test for CP2K?

Is there still a technical problem blocking the reporting of the delta value for CP2K?

I regularly get questions about the accuracy of cp2k for solid-state calculations and while the devil is often in the details, having cp2k be represented on this list would seem like a step in the right direction.

Best,

Leopold

[Thomas Kühne]

Dear Leopold, 

in Fig. 18 of our recent review paper, a mean value of 2.28 meV/atom is reported, which is in line with the 

2.1 meV/atom as obtained using Abinit in conjunction with exactly the same GTH-type dual-space NCPPs. 

Merry christmas, 

Thomas 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ca306d84-b646-45e3-aa86-53e72ed8058an%40googlegroups.com.

[Leopold Talirz]

Ah, thanks for the pointer Thomas!

Perhaps it would make sense to add it to the list? I'm sure Stefaan would be happy to see cp2k included.

Merry Christmas to you, too!

Cheers,

Leo