[CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc
Stanislav Šimko
stanisl... at gmail.com
Fri Jun 21 14:22:49 UTC 2019
and the saga continues.
While trying to run some "benchmarks" to see whether I am setting up the
M-(r)V and X-(r)V functionals correctly, I came across SCF convergence
problems for some systems. E.g., single oxygen, in the ground (triplet)
state - at first, SCF gets close to converging but eventually fails to
converge and, most worrying, diverges. The "problem" seems to come from the
functional itself - replacing it by PBE (while keeping HF and VdW) leads to
no convergence problems, while switching off the HF and VdW has no effect.
I observed similar convergence problems with different system (benzene-Ne
dimer) with large (aug-pc-2, aug-pc-3) basis sets, while a smaller pc-3
converged well. I didn't test PBE here though.
I use 4.2.3 libxc version.
I would be glad for any suggestions.
Attached are the input and output files for the failed wB97M-v oxygen
calculation.
Kind regards,
Stanislav.
On Sunday, April 28, 2019 at 9:28:00 PM UTC+2, Stanislav Šimko wrote:
>
> 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
>>>>> --
>>>>> You received this message because you are subscribed to the Google
>>>>> Groups "cp2k" group.
>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>> send an email to cp... at googlegroups.com.
>>>>> To post to this group, send email to c... at googlegroups.com.
>>>>> Visit this group at https://groups.google.com/group/cp2k.
>>>>> For more options, visit https://groups.google.com/d/optout.
>>>>>
>>>>>
>>>>> [attachment "4.xyz" removed by Jürg Hutter/at/UZH]
>>>>> [attachment "4.in" removed by Jürg Hutter/at/UZH]
>>>>>
>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190621/30fb9087/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: o.in
Type: application/octet-stream
Size: 6510 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190621/30fb9087/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: o.out
Type: application/octet-stream
Size: 90355 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190621/30fb9087/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TMD02_O.xyz
Type: chemical/x-xyz
Size: 49 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190621/30fb9087/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TMD02_O-RESTART.wfn
Type: application/octet-stream
Size: 4612 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190621/30fb9087/attachment-0002.obj>
More information about the CP2K-user
mailing list