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

Stanislav Šimko stanisl... at gmail.com
Wed Oct 10 13:22:02 CEST 2018


I switched to a different basis set, def2-QZVPP, and this one is working. 
However, SCF can not converge when I try to tighten the convergence 
criteria - it almost converges when suddenly energy increases by hundreds 
of au and the SCF can not converge/decrease to previous values anymore. I 
attach input and output files in case somebody had a suggestion what could 
be going on.

I will redo the calculation for looser convergence criteria, but I think it 
is still quite off from reference literature (wB97M-V paper).

Thank you very much.
Kind regards,
stanislav.

On Tuesday, October 9, 2018 at 10:10:15 AM UTC+2, Stanislav Šimko wrote:
>
> 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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