[CP2K:10530] wB97X-V in CP2K

[Yuezhi Mao]

Dear Juerg,

Thank you for taking care of this. I just checked out the updated 
wB97X-V.inp from cp2k trunk, and it seems the parameters for 
SCALE_LONGRANGE and SCALE_COULOMB are reversed in this version. For this 
functional, SCALE_COULOMB should be 0.167 and SCALE_LONGRANGE should be 
0.833. Would you mind fixing it again?

Thanks a lot,
Yuezhi

On Saturday, July 14, 2018 at 9:39:19 AM UTC-7, jgh wrote:
>
> Thank you. I have updated the test. 
>
> best regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: "Yuezhi Mao" 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 07/14/2018 04:17AM 
> Subject: [CP2K:10530] wB97X-V in CP2K 
>
> Dear CP2K developers, 
>
> I was trying to figure out how to run wB97X-V calculations with CP2K, as 
> AIMD with this functional using CP2K was reported earlier this year. By 
> testing the binding energy for the water dimer in S22 set (the results are 
> summarized in the attached .log file), I found the follows: 
> (i) The setup of this functional in tests/QS/regtest-hybrid-4/wB97X-V.inp 
> seems incorrect. The line "FRACTION 0.167" should be deleted. As a mixed 
> Coulomb operator is used and the 1/r and erf(wr)/r operators have been 
> scaled separately, there is definitely no need to apply an additional 
> scaling factor to scale down the exact exchange. From the output generated 
> with the same setup as this regtest 
> ("water_dimer_gapw_wB97X-V_regtest_def2-qzvp.out"), we can find that HF 
> exchange energy (as well as the total energy) is particularly small. 
>
> (ii) Without the global scaling factor, the total energy given by CP2K 
> (using the built-in parameterization) looks too low for this system (the 
> corresponding output is "water_dimer_gapw_wB97X-V_regtest_def2-qzvp.out") 
> compared to the q-chem reference. It was reported before that wB97X-V, as a 
> parameterization of BECKE97, was not implemented correctly because it was 
> not attenuated as an SR functional (see a previous discussion on this 
> issue: https://groups.google.com/forum/#!msg/cp2k/JEvnnfAEgPY/CFwlbsroSOcJ). 
> We suspected that this problem has not been fixed since then. 
>
> (iii) Replacing the built-in implementation of the XC functional with the 
> counterpart in libxc, the results produced by CP2K (especially the 
> GAPW/def2-QZVP calculation) are in great agreement with the Q-Chem numbers. 
> Therefore, I believe that the setup in 
> "water_dimer_gapw_wB97X-V_def2-qzvp.inp" is the correct way of running this 
> functional. 
>
> I suggest that the regtest job should be modified, as it is often the 
> first thing a user would refer to when one wants to try out some new 
> features. The current one turns out to be misleading. Also, I think the 
> built-in implementation of this functional should be either fixed or 
> disabled, as it produces incorrect results. 
>
> Best regards, 
>
> Yuezhi Mao 
> Postdoctoral scholar 
> Department of Chemistry, 
> Stanford University   
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> [attachment "wB97X-V_water_dimer.log" removed by Jürg Hutter/at/UZH] 
> [attachment "tests.zip" removed by Jürg Hutter/at/UZH] 
>
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