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

[Stanislav Šimko]

No problem. Actually, I'm slowly working on it a bit more because there are 
some modifications for the wB97M-V settings, but there's not enough days in 
a week and hours in a day.... That's also why I haven't submitted via repo.

On Sunday, April 28, 2019 at 9:21:29 PM UTC+2, Frederick Stein wrote:
>
> Dear Stanislav,
>
> Sorry for the delay. Thank you for your contribution. I included your 
> patch, now.
> If you have contributions, it is easier to add them yourself. (see 
> https://www.cp2k.org/dev:starting)
>
> Best regards.
> Frederick
>
> Am Dienstag, 9. Oktober 2018 10:10:15 UTC+2 schrieb Stanislav Šimko:
>>
>> If anybody would like to try, here are the patch files for xc_libxc.F 
>> and xc_libxc_wrap.F files that are in the cp2k/src/xc folder. You can apply 
>> them from the xc folder like:
>> patch -p0 -i xc_libxc.F.patch
>>
>> On Monday, October 8, 2018 at 1:10:18 PM UTC+2, Stanislav Šimko wrote:
>>>
>>> Hello,
>>>
>>> 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!
>>> Regards,
>>> stanislav.
>>>
>>> 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: h... at chem.uzh.ch 
>>>> Winterthurerstrasse 190 
>>>> CH-8057 Zürich, Switzerland 
>>>> --------------------------------------------------------------- 
>>>>
>>>> -----c... at googlegroups.com wrote: ----- 
>>>> To: "cp2k" <c... at googlegroups.com> 
>>>> From: "Stanislav Šimko" 
>>>> Sent by: c... 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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>>>>
>>>> [attachment "4.xyz" removed by Jürg Hutter/at/UZH] 
>>>> [attachment "4.in" removed by Jürg Hutter/at/UZH] 
>>>>
>>>
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