[CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc

Stanislav Šimko stanisl... at gmail.com
Mon Oct 8 11:10:18 UTC 2018


I'm using cp2k 6.1 r.18604, git version. I compiled it myself (after
quite some struggle, probably because of problems with Intel
compilers), with MKL  18.0.3 and gcc 5.2.0 (both installed by
HPC admins).

Also, to clarify on the (2) - SCF energy usually goes to huge values after 
this warning (always for the benzene-Ar system). My box size is now 31A for 
the benzene-Ar system (I tried up to 36A with no obvious success). I'm 
troubled by the huge/wrong energy in SCF that does not want to get 
reasonable not by the warning itself (see my partial logfile).

Thank you!

On Monday, October 8, 2018 at 11:27:45 AM UTC+2, jgh wrote:
> Hi 
> 1) Which version of CP2K are you using? This is an error 
>    for an internal optimization. Should not appear in newer versions of 
> the code. 
> 2) This is a warning. Not serious if your molecule is in the center 
>    of the box. If you enlarge the box the warning should disappear. 
> 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: "Stanislav Šimko" 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 10/08/2018 10:37AM 
> Subject: Re: [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc 
> Hello, 
> hopefully, someone will be able to help me further. As suggested, I'm 
> trying to reproduce Benzene-Ar interaction potential, as well as some water 
> dimers and some other things. When running with Ahlrichs-def2-QZVP basis, 
> results seem OK-ish but not convincing enough in my opinion. Therefore, I'm 
> now trying to get working (aug-)pc-3 basis set with the Benzene-Ar. My 
> setup does not work though. System energy is exploding during SCF. I get 2 
> warnings/errors: 
> 1) POWELL| Error in trust region 
> 2)  *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the 
> *** 
>  *** edges of the unit cell: wrong results in WAVELET solver           *** 
> I have no clue about the first one. Is it something related to math 
> libraries (MKL)? 
> The second one can be somewhat avoided when I increase cell size. However, 
> this does not work all the time and I'm using 30A box already. Attached is 
> my input. 
> Do you please have got any suggestions? 
> Thank you! 
> On Tuesday, October 2, 2018 at 2:56:13 PM UTC+2, Stanislav Šimko wrote: 
> Hi, 
> Thank you for suggestions. I'm already working on some comparisons with 
> what I hope could be the wB97M-V functional. Results are not perfect, but 
> they are not bad as well. I will try to report more soon. 
> On Tuesday, October 2, 2018 at 10:55:49 AM UTC+2, Frederick Stein wrote: 
> Hi, 
> I am familiar with the related wB97X-functionals by Head-Gordon, 
> unfortunately not with those containing VV10 dispersion corrections like 
> wB97(M)-V. Your XC_FUNCTIONAL section is correct. 
> Use the following INTERACTION_POTENTIAL section 
>           # Chose it a bit less than half the shortest nearest-neighbour 
> distance (i.e. cubic box with a=4 A, cutoff = 1.99 A; or cp2k starts 
> complaining) 
>           CUTOFF_RADIUS 4.0 
>           # c_sr V_sr + V_lr = c_sr V_Coul+(1-c_sr) V_lr 
>           SCALE_LONGRANGE 0.833 
>           SCALE_COULOMB 0.167  # Affects the scaling of the truncated 
> potential for periodic systems 
>           # For non-periodic systems use MIX_CL instead 
>           T_C_G_DATA t_c_g.dat 
> Finally, you miss the VDW-section to include the VV10 correction (See 
> https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J). 
> They used something like this 
>       &vdW_POTENTIAL 
>          &NON_LOCAL 
>            TYPE RVV10 
>            PARAMETERS 6.3 0.0093 
>            VERBOSE_OUTPUT 
>            KERNEL_FILE_NAME 
> /path/to/your/VV10/table/rVV10_kernel_table.dat 
>            CUTOFF  150 
>          &END NON_LOCAL 
>       &END vdW_POTENTIAL 
> To my knowledge, cp2k provides only parameters for the rVV10 model, not 
> for the VV10 model. You should test wether the rVV10 parameters are 
> suitable. You might have a further look at the discussions to the wB97X-V 
> functional in this forum. (
> https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J, 
> https://groups.google.com/forum/#!searchin/cp2k/wb97x|sort:date/cp2k/VsG6j38wdwI/rsJYd0ZpBwAJ, 
> https://groups.google.com/forum/#!searchin/cp2k/wb97x|sort:date/cp2k/le-ojRVXWa0/acojYhQ0AwAJ) 
> There are also some examples to test wB97X-V. According to the paper where 
> wB97M-V was published, you might try some of the databases or the 
> dissociation curve of this functional (benzene-argon-dimer) depending on 
> what you can afford. When I tested some functionals, dissociation curves 
> can be a good choice because the shape differs between different 
> functionals as well as optimal distances and bonding energies. 
> I think Juerg wrote in one of the mentioned threads that you should test 
> the different parts (DFT, HF, VV10) of the functional seperately. Because 
> there are different flavours of that functional (B97, wB97X, wB97X-V, these 
> functionals with different dispersion corrections), there should not be a 
> problem to find reference data. 
> regards 
> Frederick   
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> [attachment "4.xyz" removed by Jürg Hutter/at/UZH] 
> [attachment "4.in" removed by Jürg Hutter/at/UZH] 
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