[CP2K-user] [CP2K:17776] Re: Large discrepancy in xTB results from CP2K vs DFTB+

Xavier Bidault jazzquark at gmail.com
Thu Sep 29 13:26:25 UTC 2022
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Hi Jürg,

I agree with the problematic behavior of the old version, but I had good
results with EPS_DEFAULT = 1e-10 that I don't have anymore with the new
version, whatever the parameters. I tried COULOMB_SR_EPS from 1e-2 to 1e-5
and COULOMB_SR_CUT from 15 to 22 bohr. That's why I was asking for the
equivalent parameters in the new version (equivalent to EPS_DEFAULT =
1e-10). The default
SlaterRadialThreshold in AMS suite is 1e-5. Is this number related to
COULOMB_SR_EPS in CP2K?

As a side, how long do you think it can take to implement the D2 and UFF
vdw modules for xTB? Since UFF vdw is available for DFTB, it may be
straightforward? And the D2 and D3(BJ) modules for DFTB as well? You may
have seen the papers showing that DFTB + D3 or D3(BJ) yields very
overestimated density for liquid water, even in ambient conditions with MD,
which can be restored by using UFF vdw, despite less accurate. I would love
the ability to cross the options.
Let me know!

Thanks,
Xavier

On Wed, Sep 28, 2022 at 2:44 AM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> in the old version the cutoff was about 1.E-3 (calculated slightly
> different from now) and
> there was no COULOMB_SR_CUT, but the maximum range was given by the extend
> of
> the basis functions on an atom. This made the maximum range atom dependent
> and more
> problematic dependent on EPS_DEFAULT.
> You can still recover this (wrong) behavior with the keyword
> "OLD_COULOMB_DAMPING"
> in the section "CP2K_INPUT / FORCE_EVAL / DFT / QS / XTB"
>
> regards
>
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Xavier
> Bidault <jazzquark at gmail.com>
> Sent: Wednesday, September 28, 2022 6:35 AM
> To: cp2k at googlegroups.com
> Subject: Re: [CP2K:17765] Re: Large discrepancy in xTB results from CP2K
> vs DFTB+
>
> Hi again Jürg,
>
> For some reason, I would need the correspondence between the old and new
> adjustable parameters. I mean, with EPS_DEFAULT = 1e-10 in the previous
> CP2K version, what were the values of COULOMB_SR_EPS and COULOMB_SR_CUT in
> the same previous version?
>
> Thank you,
> Xavier
>
> On Mon, Sep 26, 2022 at 2:45 AM Jürg Hutter <hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch>> wrote:
> Hi
>
> COULOMB_SR_EPS will result in an atom dependent cutoff. The atomic range is
> dependent on the atomic hardness parameter in xTB.
> However, I'm not satisfied with the current solution. It is much more
> stable than
> the original (bug) one, but it still leads to arbitrary results when the
> parameters are
> forced to the limits.
>
> regards
>
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Xavier
> Bidault <jazzquark at gmail.com<mailto:jazzquark at gmail.com>>
> Sent: Saturday, September 24, 2022 5:53 PM
> To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>
> Subject: Re: [CP2K:17752] Re: Large discrepancy in xTB results from CP2K
> vs DFTB+
>
> Hi Jürg,
>
> I would appreciate your insights about the per-element cutoffs. See my
> previous email. Is it a feature of xTB or CP2K?
>
> Thank you,
> Xavier
>
> On Tue, Sep 20, 2022 at 8:16 PM Xavier Bidault <jazzquark at gmail.com
> <mailto:jazzquark at gmail.com><mailto:jazzquark at gmail.com<mailto:
> jazzquark at gmail.com>>> wrote:
> Hi Jürg,
>
> I went further with the tests today, now varying COULOMB_SR_CUT (see
> pictures below). Actually, I like the idea of depending neither on
> COULOMB_SR_CUT nor on system size with COULOMB_SR_EPS = 1e-3, even though
> the resulting volume is 12.7% underestimated. But I would appreciate your
> insights on why it behaves like this (for COULOMB_SR_EPS = 1e-3). You
> talked earlier about per-element cutoffs. Is that it? And if so, are these
> per-element cutoffs parameters of xTB as published?
> [image.png][image.png][image.png]
> Thanks,
> Xavier
>
> On Tue, Sep 20, 2022 at 5:53 AM Jürg Hutter <hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch><mailto:hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch>>>
> wrote:
> Hi
> I can only guess here. The stress tensor might be a weak point of this
> type of spherical cutoff
> implementation of long-ranged forces. Subtle changes of symmetry (size of
> your computational box,
> k-points) together with the cutoff radius might cause changes in the
> stress tensor.
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>> on behalf of Xavier
> Bidault <jazzquark at gmail.com<mailto:jazzquark at gmail.com><mailto:
> jazzquark at gmail.com<mailto:jazzquark at gmail.com>>>
> Sent: Tuesday, September 20, 2022 4:06 AM
> To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
> Subject: Re: [CP2K:17714] Re: Large discrepancy in xTB results from CP2K
> vs DFTB+
>
> I just tried with GMAX = 75 or 125 for replication 2x1x2 and
> COULOMB_SR_EPS = 1e-5, same result as above (lower energy than the unit
> cell and 3x2x3 supercell, lower volume and lower beta angle).
> So the problem may not be the Ewald part.
> Is there any known issue with small COULOMB_SR_EPS?
>
> On Mon, Sep 19, 2022 at 8:39 PM Xavier Bidault <jazzquark at gmail.com
> <mailto:jazzquark at gmail.com><mailto:jazzquark at gmail.com<mailto:
> jazzquark at gmail.com>><mailto:jazzquark at gmail.com<mailto:
> jazzquark at gmail.com><mailto:jazzquark at gmail.com<mailto:jazzquark at gmail.com>>>>
> wrote:
> Hi Jürg,
>
> I have a funny behavior with COULOMB_SR_EPS though, with the size of the
> system (replication of the unit cell to supercell). See the figures below.
> For COULOMB_SR_EPS = 1e-2 to 1e-4, there is no variation with the system
> size, which is good. (Naively?)
> For COULOMB_SR_EPS >= 1e-5, there is a deviation, but only for the
> replication 2x1x2 of the supercell. I have checked with denser k-points
> 2x2x2 but the behavior is the same.
> Would that mean that COULOMB_SR_EPS = 1e-4 is the optimal value?
> What could explain this behavior for small COULOMB_SR_EPS??
> The automatic Ewald? The only difference is the G-space max. Miller index:
> 1x1x1 supercell -> 45 75 45
> 2x1x2 supercell -> 75 75 125
> 3x2x3 supercell -> 125 125 135
> Could that be it?
> Let me know what you think.
> [image.png][image.png][image.png]
> Thanks,
> Xavier
>
> On Mon, Sep 19, 2022 at 2:49 AM Jürg Hutter <hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch><mailto:hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch
> >><mailto:hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch><mailto:
> hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch>>>> wrote:
> Hi
>
> thank you for the quick tests. It seems to me that the small
> COULOMB_SR_EPS has the
> effect that all cutoff values are determined by COULOMB_SR_CUT (20 bohr).
> This is the reason all your results for 10^-5 and smaller are identical.
> I will further investigate how to treat the 1/r^3 terms more efficiently,
> but this
> will not have a high priority.
>
> best regards
>
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>>> on behalf of
> Xavier Bidault <jazzquark at gmail.com<mailto:jazzquark at gmail.com><mailto:
> jazzquark at gmail.com<mailto:jazzquark at gmail.com>><mailto:
> jazzquark at gmail.com<mailto:jazzquark at gmail.com><mailto:jazzquark at gmail.com
> <mailto:jazzquark at gmail.com>>>>
> Sent: Sunday, September 18, 2022 9:47 PM
> To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>>
> Subject: Re: [CP2K:17710] Re: Large discrepancy in xTB results from CP2K
> vs DFTB+
>
> Hi again,
>
> I found the documentation online for COULOMB_SR_EPS  and COULOMB_SR_CUT.
> You'll find below more complete results of simulations using the last CP2K
> update (git:d529ce5) and variable-cell optimization of beta-HMX (unit cell
> and 3x2x3 k-points).
>
> 1) EPS_DEFAULT (1e-n below) dependency (with SCF 1e-8 and default
> COULOMB_SR_EPS 1e-3):
> EPS_DEFAULT(1e-n) Energy(Ha) Volume(A3) beta(°)
> 6  -151.006625427635726 451.587706 101.776164
> 7  -151.006672807135971 451.590652 101.780407
> 8  -151.006676191174904 451.591670 101.780813
> 9  -151.006676832199673 451.591242 101.780877
> 10 -151.006676871358280 451.591222 101.780881
> 11 -151.006676887368030 451.591220 101.780880
>
> -> Good convergence! No more weird variations. EPS_DEFAULT = 1e-8 is
> perfectly usable.
>
> 2) COULOMB_SR_EPS (1e-n below) dependency (with SCF 1e-8 and EPS_DEFAULT
> 1e-8):
> COULOMB_SR_EPS(1e-n) Energy(Ha) Volume(A3) beta(°)
> 2  -151.026393509116332 466.813094 102.291412
> 3  -151.006676191174904 451.591670 101.780813
> 4  -151.001068739435084 467.465511 103.232087
> 5  -150.999031773201608 466.553038 103.882789
> 6  -150.999031773201438 466.553038 103.882789
> 7  -150.999031773201438 466.553038 103.882789
> 8  -150.999031773201438 466.553038 103.882789
> 9  -150.999031773201438 466.553038 103.882789
> 10 -150.999031773201438 466.553038 103.882789
>
> Actually, the default value or 1e-3 is the worst you could choose. I would
> recommend a default value for COULOMB_SR_EPS of 1e-5.
>
> The behavior of xTB at CP2K is much more stable, and I would consider this
> issue solved. I just have to re-run a huge batch of simulations in the next
> 2 weeks with this update before submitting my paper ;-)
>
> Thanks a lot!
> Xavier
>
>
> On Sun, Sep 18, 2022 at 9:50 AM Xavier Bidault <jazzquark at gmail.com
> <mailto:jazzquark at gmail.com><mailto:jazzquark at gmail.com<mailto:
> jazzquark at gmail.com>><mailto:jazzquark at gmail.com<mailto:
> jazzquark at gmail.com><mailto:jazzquark at gmail.com<mailto:jazzquark at gmail.com
> >>><mailto:jazzquark at gmail.com<mailto:jazzquark at gmail.com><mailto:
> jazzquark at gmail.com<mailto:jazzquark at gmail.com>><mailto:
> jazzquark at gmail.com<mailto:jazzquark at gmail.com><mailto:jazzquark at gmail.com
> <mailto:jazzquark at gmail.com>>>>> wrote:
> Hi Jürg,
>
> A quick test with EPS_DEFAULT of 1e-10 or 1e-11 yields practically the
> same variable-cell optimization now for bHMX. So that's better, even though
> I'll have to check it up with a larger panel of values and watch
> convergence.
>
> What are the default values you chose for these parameters?
> COULOMB_SR_EPS  : atom dependent range
> COULOMB_SR_CUT : maximum range for all atoms
> Are they dependent on the (automatic) Ewald parameters?
> If I want to modify them, what would be the section in the input file?
> Are they "per atom" or global parameters?
>
> Thank you,
> Xavier
>
> On Fri, Sep 16, 2022 at 2:53 AM Jürg Hutter <hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch><mailto:hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch
> >><mailto:hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch><mailto:
> hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch>>><mailto:hutter at chem.uzh.ch
> <mailto:hutter at chem.uzh.ch><mailto:hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch>><mailto:hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch
> ><mailto:hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch>>>>> wrote:
> I have updated the Trunk version with a new patch for xTB. This should now
> have the
> electrostatic energy calculated as originally expected. The long-range 1/r
> term is
> handled by an Ewald sum (using SPME) and the remaining terms with an 1/r^3
> contribution
> are cut at an atom dependent distance. The strong dependence of this term
> on the
> requested general accuracy (EPS_DEFAULT) should now be gone.
> The range (*2) of this interaction is controlled by two keywords
> COULOMB_SR_EPS  : atom dependent range
> COULOMB_SR_CUT : maximum range for all atoms
> This neglects the long range character of the 1/r^3 terms that might
> affect especially the
> stress tensor.
>
> I hope this helps to stabilize simulations.
>
> best regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>>> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>>>> on behalf of
> Magnus Rahm <magnus at compulartech.com<mailto:magnus at compulartech.com
> ><mailto:magnus at compulartech.com<mailto:magnus at compulartech.com>><mailto:
> magnus at compulartech.com<mailto:magnus at compulartech.com><mailto:
> magnus at compulartech.com<mailto:magnus at compulartech.com>>><mailto:
> magnus at compulartech.com<mailto:magnus at compulartech.com><mailto:
> magnus at compulartech.com<mailto:magnus at compulartech.com>><mailto:
> magnus at compulartech.com<mailto:magnus at compulartech.com><mailto:
> magnus at compulartech.com<mailto:magnus at compulartech.com>>>>>
> Sent: Wednesday, September 7, 2022 2:20 PM
> To: cp2k
> Subject: Re: [CP2K:17622] Re: Large discrepancy in xTB results from CP2K
> vs DFTB+
>
> Btw, I can confirm that the energy now converges with EPS_DEFAULT also for
> the LiO2 system, although the convergence is perhaps a bit slower (=very
> small EPS_DEFAULT values needed) than what one might have expected (see
> LiO2-EPS_DEFAULT.pdf). The figure I attached in my previous post was made
> with EPS_DEFAULT at the default value, if I use 1e-24 I get a bit closer to
> DFTB+ but still there is a weird slope in the E-V curve (EV-LiO2.pdf).
>
> Furthermore, I had a look at the energy broken down into its different
> contributions as a function of volume (LiO2-energies-split.pdf), and FWIW
> it indicates that the electronic energy is responsible for the unexpected
> slope in the E-V curve  (perhaps that was already obvious?).
>
> > Could you remind me how to update CP2K 2022.1 to include this bug fix?
>
> I think the easiest approach is to use Docker (following these
> instructions: https://github.com/cp2k/cp2k/tree/master/tools/docker),
> unless you want to clone the CP2K repo from github and compile from scratch.
>
> Kind regards,
> Magnus Rahm
>
>
> On Wednesday, September 7, 2022 at 2:16:23 AM UTC+2 jazz... at gmail.com
> <mailto:jazz... at gmail.com><mailto:jazz... at gmail.com<mailto:
> jazz... at gmail.com>><mailto:jazz... at gmail.com<mailto:jazz... at gmail.com
> ><mailto:jazz... at gmail.com<mailto:jazz... at gmail.com>>><mailto:
> jazz... at gmail.com<mailto:jazz... at gmail.com><mailto:jazz... at gmail.com
> <mailto:jazz... at gmail.com>><mailto:jazz... at gmail.com<mailto:
> jazz... at gmail.com><mailto:jazz... at gmail.com<mailto:jazz... at gmail.com>>>>
> wrote:
> Thank you. Could you remind me how to update CP2K 2022.1 to include this
> bug fix?
>
> On Tue, Sep 6, 2022 at 10:36 AM Jürg Hutter <hut... at chem.uzh.ch<mailto:
> hut... at chem.uzh.ch><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch
> >><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch><mailto:
> hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>>><mailto:hut... at chem.uzh.ch
> <mailto:hut... at chem.uzh.ch><mailto:hut... at chem.uzh.ch<mailto:
> hut... at chem.uzh.ch>><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch
> ><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>>>>> wrote:
> Hi
>
> the updates are now on Github (Trunk version).
> This should at least fix the strange behavior for changes of EPS_DEFAULT.
>
> regards
>
> JH
>
> ________________________________________
> From: cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>>> <
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>>>> on behalf of
> Jürg Hutter <hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch><mailto:
> hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>><mailto:hut... at chem.uzh.ch
> <mailto:hut... at chem.uzh.ch><mailto:hut... at chem.uzh.ch<mailto:
> hut... at chem.uzh.ch>>><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch
> ><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>><mailto:
> hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch><mailto:hut... at chem.uzh.ch
> <mailto:hut... at chem.uzh.ch>>>>>
> Sent: Tuesday, September 6, 2022 11:37 AM
> To: cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>>>
> Subject: Re: [CP2K:17614] Re: Large discrepancy in xTB results from CP2K
> vs DFTB+
>
> Hi
>
> I think I found the problem. This is in fact a bug in CP2K and is related
> to the damping of
> the "short range" part of the Coulomb term. As mentioned before this short
> range part
> is not short range at all, even diverging in periodic systems. We use a
> damping function
> for this term and the radius is taken from the range of the basis function
> on each atom.
> The bug is now, that this range is not a constant but depends on
> EPS_DEFAULT.
> I will work on a solution, but at least the default settings will cause
> considerable changes
> in the energies of periodic systems.
>
> regards
>
> JH
>
> ________________________________________
> From: cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>>> <
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>>>> on behalf of
> Magnus Rahm <mag... at compulartech.com<mailto:mag... at compulartech.com
> ><mailto:mag... at compulartech.com<mailto:mag... at compulartech.com>><mailto:
> mag... at compulartech.com<mailto:mag... at compulartech.com><mailto:
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> mag... at compulartech.com<mailto:mag... at compulartech.com><mailto:
> mag... at compulartech.com<mailto:mag... at compulartech.com>>>>>
> Sent: Monday, September 5, 2022 3:19 PM
> To: cp2k
> Subject: Re: [CP2K:17609] Re: Large discrepancy in xTB results from CP2K
> vs DFTB+
>
> Hi,
>
> Thank you for valuable input! Here's a breakdown of energies for a
> periodic LiO2 system (where CP2K and DFTB+ disagree).
> CP2K:
>
>   Core Hamiltonian energy:
>  -609.45757320827579
>   Repulsive potential energy:
>  2.86335541921533
>   Electronic energy:
> -65.73940900376786
>   DFTB3 3rd order energy:
>  9.00274299587460
>   Dispersion energy:
>  -2.00065978643714
>   Correction for halogen bonding:
>  0.00000000000000
>
>   Total energy:
> -665.33154358339084
>
>   outer SCF iter =    1 RMS gradient =   0.49E-06 energy =
>  -665.3315435834<tel:(331)%20543-5834>
>   outer SCF loop converged in   1 iterations or   10 steps
>
> And the same system with DFTB+ (I don't know this is the best breakdown I
> can get from DFTB+? This info is from detailed.out.):
>
> Fermi level:                        -0.1574062769 H           -4.2832 eV
> Band energy:                      -254.9890864567 H        -6938.6061 eV
> TS:                                  0.0000000000 H            0.0000 eV
> Band free energy (E-TS):          -254.9890864567 H        -6938.6061 eV
> Extrapolated E(0K):               -254.9890864567 H        -6938.6061 eV
> Input / Output electrons (q):    864.0000000000    864.0000000000
>
> Energy H0:                        -610.3586854777 H       -16608.7049 eV
> Energy SCC:                         13.1915555608 H          358.9605 eV
> Total Electronic energy:          -597.1671299169 H       -16249.7444 eV
> Repulsive energy:                    0.0000000000 H            0.0000 eV
> Total energy:                     -597.1671299169 H       -16249.7444 eV
> Extrapolated to 0:                -597.1671299169 H       -16249.7444 eV
> Total Mermin free energy:         -597.1671299169 H       -16249.7444 eV
> Force related energy:             -597.1671299169 H       -16249.7444 eV
>
>
> ----------------------------------------------------------------------------------------------------------------
> For reference, here are the equivalent breakdowns for the LiF molecule,
> where the total energies do match quite well.
> CP2K:
>
>   Core Hamiltonian energy:
>  -5.57594122418510
>   Repulsive potential energy:
>  0.00036401843654
>   Electronic energy:
> 0.08477836575096
>   DFTB3 3rd order energy:
> -0.00385103760005
>   Dispersion energy:
>  -0.00008325087778
>   Correction for halogen bonding:
>  0.00000000000000
>
>   Total energy:
> -5.49473312847544
>
>   outer SCF iter =    1 RMS gradient =   0.12E-06 energy =
>  -5.4947331285
>   outer SCF loop converged in   1 iterations or   25 steps
>
> DFTB+
> Fermi level:                        -0.3434874008<tel:(343)%20487-4008> H
>          -9.3468 eV
> Band energy:                        -3.7493389034 H         -102.0247 eV
> TS:                                  0.0000000000 H            0.0000 eV
> Band free energy (E-TS):            -3.7493389034 H         -102.0247 eV
> Extrapolated E(0K):                 -3.7493389034 H         -102.0247 eV
> Input / Output electrons (q):      8.0000000444      8.0000000000
>
> Energy H0:                          -5.5743451431<tel:(574)%20345-1431> H
>        -151.6856 eV
> Energy SCC:                          0.0807122067 H            2.1963 eV
> Total Electronic energy:            -5.4936329365 H         -149.4894 eV
> Repulsive energy:                    0.0000000000 H            0.0000 eV
> Total energy:                       -5.4936329365 H         -149.4894 eV
> Extrapolated to 0:                  -5.4936329365 H         -149.4894 eV
> Total Mermin free energy:           -5.4936329365 H         -149.4894 eV
> Force related energy:               -5.4936329365 H         -149.4894 eV
>
>
> ----------------------------------------------------------------------------------------------------------------
>
> > I recently run variable-cell optimization of various molecular crystals
> and I found xTB at CP2K ultra sensitive to EPS_DEFAULT. Tested from 1e-5 to
> 1e-24 (with EPS_SCF 1e-8), and no convergence happened.
>
> Thank you for sharing this info! I tried a series of calculations with
> LiO2 using varying values of EPS_DEFAULT (using default EPS_SCF) and found
> the same effect; no convergence with EPS_DEFAULT (or perhaps unreasonably
> slow convergence). I attach a figure showing these results, including the
> energy broken down into the different parts as specified in the CP2K
> output. Note the energy scale, the changes with EPS_DEFAULT are really
> quite substantial. In the LiF (non-PBC) case, the corresponding curves look
> completely flat on the same scale. I don't know what to make of this
> result, but perhaps someone else does?
>
> Magnus
>
> [X]
> On Monday, September 5, 2022 at 12:18:26 PM UTC+2 jazz... at gmail.com
> <mailto:jazz... at gmail.com><mailto:jazz... at gmail.com<mailto:
> jazz... at gmail.com>><mailto:jazz... at gmail.com<mailto:jazz... at gmail.com
> ><mailto:jazz... at gmail.com<mailto:jazz... at gmail.com>>><mailto:
> jazz... at gmail.com<mailto:jazz... at gmail.com><mailto:jazz... at gmail.com
> <mailto:jazz... at gmail.com>><mailto:jazz... at gmail.com<mailto:
> jazz... at gmail.com><mailto:jazz... at gmail.com<mailto:jazz... at gmail.com>>>>
> wrote:
> I recently run variable-cell optimization of various molecular crystals
> and I found xTB at CP2K ultra sensitive to EPS_DEFAULT. Tested from 1e-5 to
> 1e-24 (with EPS_SCF 1e-8), and no convergence happened. I just ended up
> with EPS_DEFAULT 1e-10 as a "gut" choice. Also, the behavior of xTB at CP2K
> is doutfull with MD even at ambiant conditions, where the converged volume
> is barely larget than at 0K. Depending on EPS_DEFAULT, it can even be
> smaller at ambient T. Weird. The behavior of DFTB2 at CP2K is far better.
>
> I found that DFTB+ has other issues. xTB at DFTB+ has no convergence issue,
> but the recommended variable-cell optimization algorithm has flaws. The
> unit cell and a supercell does NOT always end up with related lattice
> parameters. The main issue is that some 90° angles are not preserved with
> DFTB+ whereas CP2K does (with no symmetry enforced, obviously). Some
> inconsistencies appears in DFTB+ with a lattice dimensions < 10 angstroms
> in the unit cell versus > 10 angstroms in the supercell. A proper tight
> mesh of k-points does not improve. So I'm afraid that xTB at DFTB+ (or
> DFTB+,  actually) cannot be a relevant choice for crystal structure
> predictions, for instance.
>
> xTB may be unreliable with CP2K and DFTB+, but for the different reasons
> above. You can check these weird behaviors with your own crystals of
> interest.
>
> Xavier
>
>
>
> Le lun. 5 sept. 2022, 3:59 AM, Jürg Hutter <hut... at chem.uzh.ch<mailto:
> hut... at chem.uzh.ch><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch
> >><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch><mailto:
> hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>>><mailto:hut... at chem.uzh.ch
> <mailto:hut... at chem.uzh.ch><mailto:hut... at chem.uzh.ch<mailto:
> hut... at chem.uzh.ch>><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch
> ><mailto:hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>>>>> a écrit :
> Hi
>
> thank you for testing. Could you send a break down of the energies for the
> LiF molecule for
> the two codes? That might help to recognize the source of the difference.
>
> regards
>
> JH
>
> ________________________________________
> From: cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
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> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>>> <
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> cp... at googlegroups.com<mailto:cp... at googlegroups.com><mailto:
> cp... at googlegroups.com<mailto:cp... at googlegroups.com>>>>> on behalf of
> Magnus Rahm <mag... at compulartech.com<mailto:mag... at compulartech.com
> ><mailto:mag... at compulartech.com<mailto:mag... at compulartech.com>><mailto:
> mag... at compulartech.com<mailto:mag... at compulartech.com><mailto:
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> mag... at compulartech.com<mailto:mag... at compulartech.com><mailto:
> mag... at compulartech.com<mailto:mag... at compulartech.com>>>>>
> Sent: Monday, September 5, 2022 8:40 AM
> To: cp2k
> Subject: [CP2K:17599] Re: Large discrepancy in xTB results from CP2K vs
> DFTB+
>
> For the record, the problem is the same in CP2K version 2022.1.
>
> On Thursday, September 1, 2022 at 12:48:35 PM UTC+2 Magnus Rahm wrote:
> Dear all,
>
> I want to use CP2K (version 8.2, trying to get a more recent version
> compiled) together with xTB for a crystal containing Li and O. I get
> strange results already for a simple LiO2 crystal:
>
> * There is a very large discrepancy compared to DFTB+ (version 22.1).
> * Mulliken charges tend to be large, meaning that CHECK_ATOMIC_CHARGES
> stops the SCF. If I turn it off, the system tends to converge
> systematically to values just outside the "chemical range". Mulliken
> charges obtained by DFTB+ are significantly smaller (and within "chemical
> range").
> * The energy-volume curve looks strange and very different from DFTB+.
>
> I have tried converging with respect to system size and the EWALD / ALPHA
> and GMAX parameters, but they have only a marginal impact. I have tried
> similar calculations for a number of periodic systems. Sometimes I get
> agreement, sometimes not. I also tried calculations for CO and NO molecules
> which agree perfectly between CP2K and DFTB+, whereas an artificial LiF
> molecule does not.
>
> A perhaps related issue was reported in
> https://groups.google.com/g/cp2k/c/oFwgGcQuySs but the solutions
> suggested there did not solve my problem.
>
> I attach input scripts for CP2K and DFTB+, as well as a figure showing the
> E-V curve for LiO2 obtained with CP2K and DFTB+. I'm new to CP2K, DFTB+ and
> xTB so I suspect I have made some simple mistake, and any advice is
> appreciated.
>
> Kind regards,
> Magnus Rahm
>
>
>
>
>
>
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