[CP2K-user] [CP2K:16121] How to optimized dimer or higher cluster in cp2k
sumit agrawal
sumitagrawal145 at gmail.com
Tue Oct 26 03:50:08 UTC 2021
Dear Prof. Hutter,
Thank you for all the suggestions. Very helpful!!!
On Mon, Oct 25, 2021 at 2:58 PM <hutter at chem.uzh.ch> wrote:
> Hi
>
> 1. Why OT section require here ? Is it related to more better
> convergence?
> - It's not required, it just performs better.
>
> 2. If I go for higher cluster of water like trimer, tetramer etc. There
> will be more than one local minima (like cyclic structures, linear ones
> etc.). Is there any method in cp2k to calculate all possible local minima
> for given cluster size?
> - This is a hard problem and there is special programs that try to assess
> this. No easy way within CP2K.
>
> 3. For how many number of water molecules we can do geometry
> optimization? Is there any limitation in the number ?
> - No limit.
>
> regards
>
> Juerg Hutter
>
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie E-mail: hutter at chem.uzh.ch
> Universität Zürich
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp2k at googlegroups.com wrote: -----
> To: cp2k at googlegroups.com
> From: "sumit agrawal"
> Sent by: cp2k at googlegroups.com
> Date: 10/23/2021 08:02AM
> Subject: Re: [CP2K:16116] How to optimized dimer or higher cluster in cp2k
>
> Dear Prof. Hutter,
>
> Now it working. Thanks!!!
>
> I have some more query regarding optimization.
>
> 1. Why OT section require here ? Is it related to more better
> convergence?
>
> 2. If I go for higher cluster of water like trimer, tetramer etc. There
> will be more than one local minima (like cyclic structures, linear ones
> etc.). Is there any method in cp2k to calculate all possible local minima
> for given cluster size?
>
> 3. For how many number of water molecules we can do geometry
> optimization? Is there any limitation in the number ?
>
>
> Thanks,
> Sumit
>
>
>
> On Fri, Oct 22, 2021 at 5:39 PM <hutter at chem.uzh.ch> wrote:
> Hi
>
> I run the dimer with your setup, and the following changes:
>
> &QS
> METHOD GAPW
> EPS_DEFAULT 1.0E-14
> &END QS
> &SCF
> MAX_SCF 20
> EPS_SCF 1.0E-07
> SCF_GUESS RESTART
> &OT
> MINIMIZER DIIS
> PRECONDITIONER FULL_ALL
> &END
> &OUTER_SCF
> MAX_SCF 20
> EPS_SCF 1.0E-07
> &END
> &END SCF
>
> Here are the results (your results). Rather close to the Gaussian values.
>
> H2o-dimer(cp2k) H2O-dimer(gaussian)
> Energy = -152.89664364 Energy = -152.8967947
> (Energy = -152.89098920)
> Frequencies Frequencies
> 114( -44) 128
> 145( 15) 156
> 158( 95) 157
> 198( 98) 184
> 383( 136) 360
> 638( 224) 634
> 1618(1619) 1617
> 1630(1622) 1637
> 3673(3787) 3672
> 3786(3792) 3789
> 3874(3898) 3874
> 3892(3900) 3895
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie E-mail: hutter at chem.uzh.ch
> Universität Zürich
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp2k at googlegroups.com wrote: -----
> To: cp2k at googlegroups.com
> From: "sumit agrawal"
> Sent by: cp2k at googlegroups.com
> Date: 10/21/2021 07:34PM
> Subject: Re: [CP2K:16111] How to optimized dimer or higher cluster in cp2k
>
> Dear Prof. Hutter,
>
> Thanks for your response!!!
>
> I tried the same but it did not work. Is there any section I have to add
> in my input for hydrogen bonding interaction? Or in GEO_OPT it will take
> automatically? Since in gaussian due to hydrogen bonding I got a red
> shifted frequency (3672) whereas corresponding frequency in cp2k is 3787.
> Monomer frequency is 3795 and 3796 in gaussian and cp2k respectively for
> this mode.
>
>
> Thanks,
> Sumit
>
>
>
>
>
> On Thu, Oct 21, 2021 at 5:25 PM <hutter at chem.uzh.ch> wrote:
> Hi
>
> Just a guess. You were using the default settings in Gaussian.
> The convergence criteria are then:
>
> Maximum Force 0.000450
> RMS Force 0.000300
> Maximum Displacement 0.001800
> RMS Displacement 0.001200
>
> It would be a good start to use the same criteria also in CP2K.
> (Hint: you have a factor 10 larger values)
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie E-mail: hutter at chem.uzh.ch
> Universität Zürich
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp2k at googlegroups.com wrote: -----
> To: cp2k at googlegroups.com
> From: "sumit agrawal"
> Sent by: cp2k at googlegroups.com
> Date: 10/21/2021 01:07PM
> Subject: [CP2K:16108] How to optimized dimer or higher cluster in cp2k
>
> Hii,
>
> I am trying to optimize the water dimer and higher cluster of water in
> cp2k and comparing the results with gaussian calculations. I already
> optimized the water monomer in cp2k and results are well matched with cp2k.
> But when I do the same for water dimer my results are completely different.
> In cp2k water ignoring the hydrogen bonding. Can anybody suggest to me what
> I am doing wrong in my input file. My input is below.
>
> And here is the frequency analysis:
>
> H2o-dimer(cp2k) H2O-dimer(gaussian) Energy = -152.89098920 Energy =
> -152.8967947 Frequencies Frequencies -44 128 15 156 95 157 98 184 136 360
> 224 634 1619 1617 1622 1637 3787 3672 3792 3789 3898 3874 3900 3895
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>
>
> [attachment "dimer.inp" removed by Jürg Hutter/at/UZH]
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