[CP2K-user] [CP2K:17714] Re: Large discrepancy in xTB results from CP2K vs DFTB+
Xavier Bidault
jazzquark at gmail.com
Tue Sep 20 02:06:10 UTC 2022
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> 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: image.png][image: image.png][image: image.png]
> Thanks,
> Xavier
>
> On Mon, Sep 19, 2022 at 2:49 AM Jürg Hutter <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 <cp2k at googlegroups.com> on behalf of Xavier
>> Bidault <jazzquark at gmail.com>
>> Sent: Sunday, September 18, 2022 9:47 PM
>> To: 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>> 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>> 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> <
>> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Magnus
>> Rahm <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> 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>> 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> <
>> 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>>
>> Sent: Tuesday, September 6, 2022 11:37 AM
>> To: 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> <
>> cp... at googlegroups.com<mailto:cp... at googlegroups.com>> on behalf of
>> Magnus Rahm <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> 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>> 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> <
>> cp... at googlegroups.com<mailto:cp... at googlegroups.com>> on behalf of
>> Magnus Rahm <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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