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

[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: 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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>>
>> [attachment "4.xyz" removed by Jürg Hutter/at/UZH] 
>> [attachment "4.in" removed by Jürg Hutter/at/UZH] 
>>
>
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