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

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Stanislav Šimko" 
Sent by: cp... at googlegroups.com
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
        &INTERACTION_POTENTIAL
          # 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
          POTENTIAL_TYPE MIX_CL_TRUNC
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
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
         DISPERSION_FUNCTIONAL NON_LOCAL
         &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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