From f.stein at hzdr.de  Sun Aug  2 10:27:08 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Sun, 2 Aug 2026 03:27:08 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22361] Re: Unable to run CP2K 2026.2 on computer
 cluster
In-Reply-To: <323eb2d6-94ca-4b1a-ab06-b5044ece80f9@gmail.com>
References: <323eb2d6-94ca-4b1a-ab06-b5044ece80f9@gmail.com>
Message-ID: <824d2fb4-646e-4bb3-98d7-fa77df9e3decn@googlegroups.com>

Dear Edwin,
You may
- switch from RUN_TYPE MD to RUN_TYPE ENERGY_FORCE (or even ENERGY) to 
ensure that the base calculation can be run at all and all relevant 
parameters are converged (EPS_SCF)
- omit the `-o <OUTPUT_FILE>` part in the command to run CP2k to redirect 
the output to standard output
Best,
Frederick

Edwin Helbert Aponte Angarita schrieb am Freitag, 31. Juli 2026 um 22:21:37 
UTC+2:

> Dear All,
>
> The computer cluster of my university uses SLURM as workload manager. 
> For parallel runs, it imposes a memory usage limit per task (4GB by 
> default). I am trying to run a simulation using the attached input files 
> but the workload manager kills the simulation before it can even write 
> an output file, I suppose because one of the mpi tasks (possibly the 
> master) is using much more memory than the others (and that is allowed) 
> at the beginning. SLURM is giving me the following error:
>
> The task which had the largest memory consumption differs by 260.42% 
> from the average task max memory consumption
>
> I have tried adding TRACE and TRACE_MASTER but as I said, cp2k.psmp is 
> killed before it writes an output file.
>
> This simulation runs fine using CP2K 2024.3 on the same cluster.
>
> I would greatly appreciate your help.
>
> Kind regards,
> Edwin.

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From f.stein at hzdr.de  Sun Aug  2 15:26:33 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Sun, 2 Aug 2026 08:26:33 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22362] Re: Problems with cell optimization of
 graphene
In-Reply-To: <eda89f78-adbd-4e89-b001-ad96e5165ed7n@googlegroups.com>
References: <f787d16c-3360-494e-81b1-6504c5254956n@googlegroups.com>
 <9a83c0bb-325b-4532-bd27-02705f3932a3n@googlegroups.com>
 <eda89f78-adbd-4e89-b001-ad96e5165ed7n@googlegroups.com>
Message-ID: <0bf0cd2a-8561-4050-b4c0-513dc78d4c78n@googlegroups.com>

Dear Riccardo,
You are using smearing. Can you turn it off? Are all orbitals fully 
occupied? How does the band-gap change with cell volume? Beware that our 
RPA-implementation does NOT consider partial occupation. Even worse, 
partially occupied orbitals are considered as fully occupied by our 
implementation such that the energies may even differ with the available 
orbitals.
In addition, I am not entirely sure how well the 2D-periodicity is covered 
in your executable of CP2K and I would rather use PERIODIC XYZ instead.
Best,
Frederick

Riccardo Pezzetta schrieb am Mittwoch, 29. Juli 2026 um 14:12:13 UTC+2:

> Thank you very much for the answer.
> Kind regards,
>
> Riccardo Pezzetta 
>
> Il giorno mercoled? 29 luglio 2026 alle 11:15:38 UTC+2 Augustin Bussy ha 
> scritto:
>
>> Dear Riccardo,
>>
>> your HFX input is not ideal, because a 4 Angstrom cutoff is probably too 
>> short. There are 2 things to consider when selecting a value for the cutoff:
>> 1) is should not exceed half the cell size (OK in your case)
>> 2) it should be long enough. In most cases, a value of ~6 Ang is deemed 
>> sufficient, but technically, the ideal cutoff depends on the system band 
>> gap (for smaller gap systems, a longer cutoff might be required)
>>
>> I suggest you take a supercell, and extend the cutoff.
>>
>> Note that the value of EPS_PGF_ORB you use is way too small (1.0E-16), 
>> and it will dramatically impact performance. Please read section 2.2 of 
>> https://pubs.acs.org/jpcbfk/article/130/4/1237/5088250/The-CP2K-Program-Package-Made-Simple 
>> for an explanation.
>>
>> If using a supercell makes the RPA part of your calculation too expensive 
>> (RPA scales as N^4 with system size), consider using the low-scaling 
>> implementation; it is particularly efficient for 2D systems.
>>
>> Best,
>> Augustin
>>
>> On Wednesday, 22 July 2026 at 14:59:37 UTC+2 Riccardo Pezzetta wrote:
>>
>>> Dear CP2K community,
>>> I am trying to optimize the lattice constant of a graphene cell with RPA 
>>> at the Gamma point. I performed energy calculations with different lattice 
>>> constants, but I get a very strange behavior close to the minimum. As shown 
>>> in the image attached to this mail, the RPA energy shows an unphysical drop 
>>> close to the minimum. With PBE the curve is regular, while the HF at PBE 
>>> energy (i.e., RPA without the correlation term) shows the same irregular 
>>> profile as RPA, so the issue seems to originate from the Hartree-Fock 
>>> exchange term. In my input, that you find attached to the mail, the only 
>>> parameter I set in the HF section is the cutoff of the truncated Coulomb 
>>> operator, I set it equal to 4 Angstrom so that it does not exceed half the 
>>> cell size for all values of the lattice constant considered. Have you ever 
>>> encountered a similar problem? What can be the cause of this unphysical 
>>> behavior? Thank you in advance for your answer.
>>> Kind regards,
>>>
>>> Riccardo Pezzetta
>>>
>>

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From tkuehne at gmail.com  Sun Aug  2 15:51:04 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Sun, 2 Aug 2026 17:51:04 +0200
Subject: [CP2K-user] [CP2K:22362] Error in BS calculation: KS energy is
 an abnornal value
In-Reply-To: <bbeb3025-1a57-416b-aa2f-e8dff83cd40en@googlegroups.com>
References: <bbeb3025-1a57-416b-aa2f-e8dff83cd40en@googlegroups.com>
Message-ID: <E01EDE42-60A4-4946-8166-B3533F944D0A@gmail.com>

his is not a normal SCF convergence failure. The calculation aborts before the first SCF iteration while CP2K is building the initial Kohn?Sham energy. Therefore changing MAX_SCF, Pulay/Broyden mixing, or the electronic temperature will not fix the underlying NaN.

Please provide the complete input and the output from the beginning up to the abort, especially:

UKS, CHARGE, and MULTIPLICITY
both Gd &KIND sections, including the complete &BS definitions
basis-set and pseudopotential names/files
DFT+U and XC settings
coordinates, cell, and Poisson periodicity
CP2K version
As a diagnostic, first remove the &BS sections, smearing, level shift, and explicit CHOLESKY INVERSE, and try a plain UKS calculation with the default Cholesky method. If that works, the problem is in the broken-symmetry occupations.

Note that NEL in &BS specifies changes relative to the atomic reference occupation, not the final occupation. Check the ?Guess for atomic kind? section in the output. Also make sure the Gd pseudopotential includes the 4f electrons in the valence. The LnPP2/q11 potentials are 4f-in-core and cannot describe opposite local 4f spin configurations.

Finally, LEVEL_SHIFT 0.2 without a unit means 0.2 Hartree, not 0.2 eV.

Once the calculation gives a finite initial energy, SCF convergence can be improved separately, for example with a smaller mixing alpha such as 0.1?0.2.


> Am 30.07.2026 um 07:37 schrieb 'Parismita Borgohain' via cp2k <cp2k at googlegroups.com>:
> 
> Hello, I am trying to do BS calculation in Gd2 system but i got this error all the time. i have tried  &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-7
>       MAX_SCF 1000
>       CHOLESKY INVERSE
>       ADDED_MOS 50
>       &SMEAR ON
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE [K] 300
>       &END SMEAR
>       &DIAGONALIZATION
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING
>         METHOD PULAY_MIXING
>         PULAY_ALPHA 0.4
>         NPULAY 8
>       &END MIXING
>     &END SCF
> 
> and  &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-5
>       MAX_SCF 1000
>       CHOLESKY INVERSE
>       LEVEL_SHIFT 0.2
>       ADDED_MOS 50
>       &SMEAR ON
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE [K] 500
>       &END SMEAR
>       &DIAGONALIZATION
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING
>         METHOD BROYDEN_MIXING
>         ALPHA 0.4
>         NBROYDEN 8
>       &END MIXING
>     &END SCF.  But I got the same error. Can anyone please suggest me some scf convergence tips.
> 
> 
>  SCF WAVEFUNCTION OPTIMIZATION
> 
>   Step     Update method      Time    Convergence         Total energy    Change
>   ------------------------------------------------------------------------------
> 
>  *******************************************************************************
>  *   ___                                                                       *
>  *  /   \                                                                      *
>  * [ABORT]                                                                     *
>  *  \___/                KS energy is an abnormal value (NaN/Inf).             *
>  *    |                                                                        *
>  *  O/|                                                                        *
>  * /| |                                                                        *
>  * / \                                                     qs_ks_methods.F:889 *
>  *******************************************************************************
> 
> Disclaimer:- This footer text is to convey that this email is sent by one of the users of IITH. So, do not mark it as SPAM.
> 
> -- 
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From tkuehne at gmail.com  Sun Aug  2 16:02:46 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Sun, 2 Aug 2026 18:02:46 +0200
Subject: [CP2K-user] [CP2K:22363] [CP2K 8.1 CDFT] Exact nonperturbative
 Becke/Hirshfeld weight export without entering outer SCF
In-Reply-To: <CAJ1za7wZVwZXNb_h4Ty2z49-AhxGu-xBxv=zfp32oH+Wz0N-eQ@mail.gmail.com>
References: <CAJ1za7yFJxN1SDOX8ub-33RYZ8KDC5MAKAhhkBNYmrkqYHY_qA@mail.gmail.com>
 <CAJ1za7wZVwZXNb_h4Ty2z49-AhxGu-xBxv=zfp32oH+Wz0N-eQ@mail.gmail.com>
Message-ID: <EC955463-E3F8-41ED-B043-69A6298D2F85@gmail.com>

Dear Dayu,

> Am 30.07.2026 um 04:37 schrieb 'Dayu Zhu' via cp2k <cp2k at googlegroups.com>:
> 
> Dear CP2K developers and users,
> 
> I am following up with a much shorter version of my question.
> 
> For a fixed geometry, grid, and ATOM_GROUP definition, I need to export the exact CP2K Becke or Hirshfeld CDFT weight function without perturbing an already-converged electronic density.
> 
> Could you please clarify:
> 
> 1. Is there a stock CP2K input option, in version 8.1 or a newer release, that prints the weight-function grid without running the CDFT outer SCF?
No. CP2K 8.1, as well as the current version, provides CDFT%PROGRAM_RUN_INFO%WEIGHT_FUNCTION, but this print key is only reached from an active CDFT calculation. There is currently no stock builder-only or print-only input mode that avoids the electronic/CDFT SCF path

> 2. If not, would it be methodologically valid to add a minimal diagnostic hook that calls the existing CP2K weight builder and cube writer, and then exits before density integration, Kohn?Sham construction, constraint-potential application, and CDFT outer-SCF optimization?
Yes. For fixed geometry, cell, grid, atomic kinds and ATOM_GROUP definitions, the Becke and Hirshfeld weight functions are independent of the current molecular electron density. For SHAPE_FUNCTION DENSITY, the Hirshfeld builder uses isolated-atom reference densities rather than the converged molecular density

> A brief yes/no answer or a pointer to the relevant routine, example, or newer implementation would be very helpful.
> 
> The longer message below contains the source-level details, but no detailed review of those attachments is necessary to answer these two questions.
A clean diagnostic implementation could initialize the normal QS/PW grid environment, allocate the group weight grids as done in qs_ks_cdft_constraint, call the existing constraint-specific initialization and low-level builder, write the grids with cdft_print_weight_function, and then return through normal cleanup before scf_env_do_scf. In CP2K 8.1 the low-level builders and cube writer are private, so a small public wrapper or refactoring would be required.

For an unsubsampled grid, STRIDE 1 1 1 should be used. Please also note that the standard cube format is text-formatted and therefore does not preserve the full internal double precision.

Best regards, 

Thomas K?hne

> 
> Thank you very much for your time.
> 
> Best regards,
> Dayu Zhu
> 
> On Fri, 24 Jul 2026 at 13:12, Dayu Zhu <dayu.zhu at monash.edu <mailto:dayu.zhu at monash.edu>> wrote:
>> # CP2K 8.1 support request: exact nonperturbative Becke/Hirshfeld CDFT weight-grid export
>> 
>> ## Build identity
>> 
>> - CP2K version: `8.1`
>> - Executable revision: `git:0b61f2f`
>> - Container release-source HEAD: `0bfbd41a7402152da7b86a103d5d95a4184367d9`
>> - Release tag: `v8.1.0`
>> - Wrapper SHA256: `c786e567853dbe8fafb35a91ec25ba1ca8f5ea5c02d30f5cdf056719ce9bc2d1`
>> - Input XML SHA256: `728c139a1d87554490e67f0ab30f1f5c78f944dad5e87671894e1aa833f281f4`
>> - Container executable: `/cp2k/exe/local/cp2k.psmp`
>> - Container source root: `/cp2k/src`
>> 
>> The wrapper/account path is intentionally omitted. The hashes above and the
>> attached sanitized identity CSV are sufficient to identify the inspected
>> build without exposing an HPC account path.
>> 
>> ## Narrow technical need
>> 
>> We need exact CP2K 8.1 Becke and Hirshfeld weight grids for offline integration
>> of local magnetization from already-converged, unconstrained spin-density
>> cubes. We want to preserve the original density and avoid running CDFT or an
>> electronic SCF merely to obtain the geometric/partition weight grid.
>> 
>> This request concerns method semantics and a minimal diagnostic interface
>> only. It does not claim that stock CP2K is wrong, and it does not request
>> scientific interpretation of any material.
>> 
>> ## Distinctions used in this request
>> 
>> - **Exact weight construction:** running the original CP2K 8.1 Becke or
>>   Hirshfeld builder with fixed geometry, cell/PBC, grid, atom group, COEFF,
>>   atom-kind, and partition parameters.
>> - **Exact weight printing:** writing that already-constructed CP2K PW grid
>>   through the original `cdft_print_weight_function`/cube-writer path.
>> - **Nonperturbative measurement:** obtaining the weight without changing or
>>   reoptimizing the electronic density.
>> - **CDFT outer-SCF perturbation:** adding `weight * STRENGTH` to the
>>   Kohn-Sham potential and updating the electronic state/multiplier.
>> 
>> ## Exact source references inspected
>> 
>> | Routine | CP2K 8.1 source lines |
>> |---|---|
>> | `read_constraint_definitions` | `qs_cdft_utils.F:534-717` |
>> | `becke_constraint_init` | `qs_cdft_utils.F:100-449` |
>> | `becke_constraint_low` | `qs_cdft_methods.F:142-581` |
>> | `hirshfeld_constraint_init` | `qs_cdft_utils.F:966-1086` |
>> | `create_shape_function` | `hirshfeld_methods.F:141-224` |
>> | `hirshfeld_constraint_low` | `qs_cdft_methods.F:1153-1365` |
>> | `qs_ks_cdft_constraint` | `qs_ks_apply_restraints.F:62-128` |
>> | `cdft_constraint_integrate` | `qs_cdft_methods.F:772-954` |
>> | `cdft_constraint_print` | `qs_cdft_utils.F:1095-1249` |
>> | `cdft_print_weight_function` | `qs_cdft_utils.F:1257-1301` |
>> | `qs_ks_build_kohn_sham_matrix` | `qs_ks_methods.F:207-899` |
>> | `sum_up_and_integrate` | `qs_ks_utils.F:1195-1625` |
>> | `cdft_scf` | `qs_scf.F:934-1144` |
>> | `outer_loop_gradient` | `qs_outer_scf.F:102-174` |
>> | `outer_loop_update_qs_env` | `qs_outer_scf.F:386-430` |
>> | `cdft_control_release` | `qs_cdft_types.F:419-493` |
>> 
>> `cdft_print_hirshfeld_density` is not present in the exact `/cp2k/src` tree;
>> both weight types use the common `cdft_print_weight_function` route.
>> 
>> Our revision-pinned source audit indicates that the low-level Becke/Hirshfeld
>> builders construct weights before `cdft_constraint_integrate` reads the
>> current density. The stock weight print is reached only after `cdft_scf`
>> outer-loop initialization, although the print call precedes the first
>> constraint-potential addition in that Kohn-Sham build. We request confirmation
>> of the supported semantics and interface rather than asserting undocumented
>> API guarantees.
>> 
>> ## Questions
>> 
>> 1. For CP2K 8.1, is there a supported stock-input route to initialize and
>>    print exact Becke/Hirshfeld CDFT weight grids without entering the CDFT
>>    outer-SCF loop?
>> 
>> 2. For fixed geometry, real-space grid, atom group, COEFF, atom-kind, and
>>    partition parameters, are the Becke/Hirshfeld weight grids completely
>>    independent of the current electron density, current spin density, TARGET,
>>    STRENGTH, and current Lagrange multiplier?
>> 
>> 3. Does `PROGRAM_RUN_INFO/WEIGHT_FUNCTION` print exactly the same weight grid
>>    regardless of the constrained electronic solution, even though the print
>>    call occurs after outer-loop initialization?
>> 
>> 4. Is there an officially recommended internal routine or minimal driver for
>>    invoking the original CP2K 8.1 Becke/Hirshfeld weight builders and cube
>>    writer without running CDFT or electronic SCF?
>> 
>> 5. Would a minimal source hook that constructs the weight, writes it, and
>>    exits before `cdft_constraint_integrate`, constraint-potential building,
>>    electronic SCF, or CDFT outer-SCF optimization be considered semantically
>>    exact?
>> 
>> 6. For Hirshfeld CDFT in CP2K 8.1, what implementation limitations affect
>>    ENERGY-only local-magnetization integration, weight printing, forces,
>>    geometry optimization, and MD?
>> 
>> 7. Can multiple `ATOM_GROUP` weight grids, for example R0/R1/R2 and a separate
>>    HSO4 monitoring region, be generated in one invocation without activating
>>    coupled constraints?
>> 
>> 8. What metadata must be preserved to guarantee exact offline integration of
>>    `integral w(r)[rho_alpha(r)-rho_beta(r)] dr` against existing spin-density
>>    cubes, including grid origin, axes, stride, cell/PBC, atom order/kinds,
>>    partition settings, group/COEFF mapping, and numeric print precision?
>> 
>> ## Candidate minimal interface for review
>> 
>> After normal input, subsystem, `qs_env`, MGRID, and PW-pool initialization:
>> 
>> 1. allocate one weight PW grid per group using the stock lifetime pattern;
>> 2. call the original Becke or Hirshfeld `init` and low-level builder;
>> 3. call the original common weight cube writer;
>> 4. hash/write provenance metadata;
>> 5. release all temporary grids; and
>> 6. exit before density integration, Kohn-Sham potential construction,
>>    electronic SCF, or outer-SCF optimization.
>> 
>> No patch, build, input, or calculation is included with this request.
>> 
>> ## Lightweight attachments
>> 
>> - `CP2K81_CDFT_weight_evaluator_support_request.md`
>> - `CP2K81_CDFT_weight_evaluator_minimal_context.txt`
>> - `CP2K81_exact_source_identity_for_support.csv`
>> - `CP2K81_CDFT_weight_call_graph_compact.csv`
>> - `CP2K81_weight_function_dependency_matrix.csv`
>> - `CP2K81_weight_print_timing_audit.csv`
>> - `CP2K81_exact_weight_extraction_options.csv`
>> - `CP2K81_exact_weight_source_excerpts_compact.txt`
>> 
>> No coordinates, WFN, trajectory, cube, binary, full source tree, proprietary
>> data, or unrelated project details are attached.
>> 
> 
> 
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From tkuehne at gmail.com  Sun Aug  2 16:02:46 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Sun, 2 Aug 2026 18:02:46 +0200
Subject: [CP2K-user] [CP2K:22363] [CP2K 8.1 CDFT] Exact nonperturbative
 Becke/Hirshfeld weight export without entering outer SCF
In-Reply-To: <CAJ1za7wZVwZXNb_h4Ty2z49-AhxGu-xBxv=zfp32oH+Wz0N-eQ@mail.gmail.com>
References: <CAJ1za7yFJxN1SDOX8ub-33RYZ8KDC5MAKAhhkBNYmrkqYHY_qA@mail.gmail.com>
 <CAJ1za7wZVwZXNb_h4Ty2z49-AhxGu-xBxv=zfp32oH+Wz0N-eQ@mail.gmail.com>
Message-ID: <EC955463-E3F8-41ED-B043-69A6298D2F85@gmail.com>

Dear Dayu,

> Am 30.07.2026 um 04:37 schrieb 'Dayu Zhu' via cp2k <cp2k at googlegroups.com>:
> 
> Dear CP2K developers and users,
> 
> I am following up with a much shorter version of my question.
> 
> For a fixed geometry, grid, and ATOM_GROUP definition, I need to export the exact CP2K Becke or Hirshfeld CDFT weight function without perturbing an already-converged electronic density.
> 
> Could you please clarify:
> 
> 1. Is there a stock CP2K input option, in version 8.1 or a newer release, that prints the weight-function grid without running the CDFT outer SCF?
No. CP2K 8.1, as well as the current version, provides CDFT%PROGRAM_RUN_INFO%WEIGHT_FUNCTION, but this print key is only reached from an active CDFT calculation. There is currently no stock builder-only or print-only input mode that avoids the electronic/CDFT SCF path

> 2. If not, would it be methodologically valid to add a minimal diagnostic hook that calls the existing CP2K weight builder and cube writer, and then exits before density integration, Kohn?Sham construction, constraint-potential application, and CDFT outer-SCF optimization?
Yes. For fixed geometry, cell, grid, atomic kinds and ATOM_GROUP definitions, the Becke and Hirshfeld weight functions are independent of the current molecular electron density. For SHAPE_FUNCTION DENSITY, the Hirshfeld builder uses isolated-atom reference densities rather than the converged molecular density

> A brief yes/no answer or a pointer to the relevant routine, example, or newer implementation would be very helpful.
> 
> The longer message below contains the source-level details, but no detailed review of those attachments is necessary to answer these two questions.
A clean diagnostic implementation could initialize the normal QS/PW grid environment, allocate the group weight grids as done in qs_ks_cdft_constraint, call the existing constraint-specific initialization and low-level builder, write the grids with cdft_print_weight_function, and then return through normal cleanup before scf_env_do_scf. In CP2K 8.1 the low-level builders and cube writer are private, so a small public wrapper or refactoring would be required.

For an unsubsampled grid, STRIDE 1 1 1 should be used. Please also note that the standard cube format is text-formatted and therefore does not preserve the full internal double precision.

Best regards, 

Thomas K?hne

> 
> Thank you very much for your time.
> 
> Best regards,
> Dayu Zhu
> 
> On Fri, 24 Jul 2026 at 13:12, Dayu Zhu <dayu.zhu at monash.edu <mailto:dayu.zhu at monash.edu>> wrote:
>> # CP2K 8.1 support request: exact nonperturbative Becke/Hirshfeld CDFT weight-grid export
>> 
>> ## Build identity
>> 
>> - CP2K version: `8.1`
>> - Executable revision: `git:0b61f2f`
>> - Container release-source HEAD: `0bfbd41a7402152da7b86a103d5d95a4184367d9`
>> - Release tag: `v8.1.0`
>> - Wrapper SHA256: `c786e567853dbe8fafb35a91ec25ba1ca8f5ea5c02d30f5cdf056719ce9bc2d1`
>> - Input XML SHA256: `728c139a1d87554490e67f0ab30f1f5c78f944dad5e87671894e1aa833f281f4`
>> - Container executable: `/cp2k/exe/local/cp2k.psmp`
>> - Container source root: `/cp2k/src`
>> 
>> The wrapper/account path is intentionally omitted. The hashes above and the
>> attached sanitized identity CSV are sufficient to identify the inspected
>> build without exposing an HPC account path.
>> 
>> ## Narrow technical need
>> 
>> We need exact CP2K 8.1 Becke and Hirshfeld weight grids for offline integration
>> of local magnetization from already-converged, unconstrained spin-density
>> cubes. We want to preserve the original density and avoid running CDFT or an
>> electronic SCF merely to obtain the geometric/partition weight grid.
>> 
>> This request concerns method semantics and a minimal diagnostic interface
>> only. It does not claim that stock CP2K is wrong, and it does not request
>> scientific interpretation of any material.
>> 
>> ## Distinctions used in this request
>> 
>> - **Exact weight construction:** running the original CP2K 8.1 Becke or
>>   Hirshfeld builder with fixed geometry, cell/PBC, grid, atom group, COEFF,
>>   atom-kind, and partition parameters.
>> - **Exact weight printing:** writing that already-constructed CP2K PW grid
>>   through the original `cdft_print_weight_function`/cube-writer path.
>> - **Nonperturbative measurement:** obtaining the weight without changing or
>>   reoptimizing the electronic density.
>> - **CDFT outer-SCF perturbation:** adding `weight * STRENGTH` to the
>>   Kohn-Sham potential and updating the electronic state/multiplier.
>> 
>> ## Exact source references inspected
>> 
>> | Routine | CP2K 8.1 source lines |
>> |---|---|
>> | `read_constraint_definitions` | `qs_cdft_utils.F:534-717` |
>> | `becke_constraint_init` | `qs_cdft_utils.F:100-449` |
>> | `becke_constraint_low` | `qs_cdft_methods.F:142-581` |
>> | `hirshfeld_constraint_init` | `qs_cdft_utils.F:966-1086` |
>> | `create_shape_function` | `hirshfeld_methods.F:141-224` |
>> | `hirshfeld_constraint_low` | `qs_cdft_methods.F:1153-1365` |
>> | `qs_ks_cdft_constraint` | `qs_ks_apply_restraints.F:62-128` |
>> | `cdft_constraint_integrate` | `qs_cdft_methods.F:772-954` |
>> | `cdft_constraint_print` | `qs_cdft_utils.F:1095-1249` |
>> | `cdft_print_weight_function` | `qs_cdft_utils.F:1257-1301` |
>> | `qs_ks_build_kohn_sham_matrix` | `qs_ks_methods.F:207-899` |
>> | `sum_up_and_integrate` | `qs_ks_utils.F:1195-1625` |
>> | `cdft_scf` | `qs_scf.F:934-1144` |
>> | `outer_loop_gradient` | `qs_outer_scf.F:102-174` |
>> | `outer_loop_update_qs_env` | `qs_outer_scf.F:386-430` |
>> | `cdft_control_release` | `qs_cdft_types.F:419-493` |
>> 
>> `cdft_print_hirshfeld_density` is not present in the exact `/cp2k/src` tree;
>> both weight types use the common `cdft_print_weight_function` route.
>> 
>> Our revision-pinned source audit indicates that the low-level Becke/Hirshfeld
>> builders construct weights before `cdft_constraint_integrate` reads the
>> current density. The stock weight print is reached only after `cdft_scf`
>> outer-loop initialization, although the print call precedes the first
>> constraint-potential addition in that Kohn-Sham build. We request confirmation
>> of the supported semantics and interface rather than asserting undocumented
>> API guarantees.
>> 
>> ## Questions
>> 
>> 1. For CP2K 8.1, is there a supported stock-input route to initialize and
>>    print exact Becke/Hirshfeld CDFT weight grids without entering the CDFT
>>    outer-SCF loop?
>> 
>> 2. For fixed geometry, real-space grid, atom group, COEFF, atom-kind, and
>>    partition parameters, are the Becke/Hirshfeld weight grids completely
>>    independent of the current electron density, current spin density, TARGET,
>>    STRENGTH, and current Lagrange multiplier?
>> 
>> 3. Does `PROGRAM_RUN_INFO/WEIGHT_FUNCTION` print exactly the same weight grid
>>    regardless of the constrained electronic solution, even though the print
>>    call occurs after outer-loop initialization?
>> 
>> 4. Is there an officially recommended internal routine or minimal driver for
>>    invoking the original CP2K 8.1 Becke/Hirshfeld weight builders and cube
>>    writer without running CDFT or electronic SCF?
>> 
>> 5. Would a minimal source hook that constructs the weight, writes it, and
>>    exits before `cdft_constraint_integrate`, constraint-potential building,
>>    electronic SCF, or CDFT outer-SCF optimization be considered semantically
>>    exact?
>> 
>> 6. For Hirshfeld CDFT in CP2K 8.1, what implementation limitations affect
>>    ENERGY-only local-magnetization integration, weight printing, forces,
>>    geometry optimization, and MD?
>> 
>> 7. Can multiple `ATOM_GROUP` weight grids, for example R0/R1/R2 and a separate
>>    HSO4 monitoring region, be generated in one invocation without activating
>>    coupled constraints?
>> 
>> 8. What metadata must be preserved to guarantee exact offline integration of
>>    `integral w(r)[rho_alpha(r)-rho_beta(r)] dr` against existing spin-density
>>    cubes, including grid origin, axes, stride, cell/PBC, atom order/kinds,
>>    partition settings, group/COEFF mapping, and numeric print precision?
>> 
>> ## Candidate minimal interface for review
>> 
>> After normal input, subsystem, `qs_env`, MGRID, and PW-pool initialization:
>> 
>> 1. allocate one weight PW grid per group using the stock lifetime pattern;
>> 2. call the original Becke or Hirshfeld `init` and low-level builder;
>> 3. call the original common weight cube writer;
>> 4. hash/write provenance metadata;
>> 5. release all temporary grids; and
>> 6. exit before density integration, Kohn-Sham potential construction,
>>    electronic SCF, or outer-SCF optimization.
>> 
>> No patch, build, input, or calculation is included with this request.
>> 
>> ## Lightweight attachments
>> 
>> - `CP2K81_CDFT_weight_evaluator_support_request.md`
>> - `CP2K81_CDFT_weight_evaluator_minimal_context.txt`
>> - `CP2K81_exact_source_identity_for_support.csv`
>> - `CP2K81_CDFT_weight_call_graph_compact.csv`
>> - `CP2K81_weight_function_dependency_matrix.csv`
>> - `CP2K81_weight_print_timing_audit.csv`
>> - `CP2K81_exact_weight_extraction_options.csv`
>> - `CP2K81_exact_weight_source_excerpts_compact.txt`
>> 
>> No coordinates, WFN, trajectory, cube, binary, full source tree, proprietary
>> data, or unrelated project details are attached.
>> 
> 
> 
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From pototschnig.johann at gmail.com  Mon Aug  3 08:30:56 2026
From: pototschnig.johann at gmail.com (Johann Pototschnig)
Date: Mon, 3 Aug 2026 01:30:56 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22365] Re: cp2k 2026.2 compiling error
In-Reply-To: <CAFRQposOz9EO=yWeLg1CxmbteNfrkLng4H7d+3L07y_AVzeS5g@mail.gmail.com>
References: <CAFRQpou79sr1orApYUVG3owkyhxPgPHafrO=cvPXsCJFfEH7Lg@mail.gmail.com>
 <CAFRQposJUtw35_PsR_LTd21KUFcotFZAH5_Q4SGGLqh2U01HVQ@mail.gmail.com>
 <CA+_KQc_WMMSN=7BiBD=j9+Sr4m3f6=kKfNfU8NGRysKwcSVEig@mail.gmail.com>
 <CAFRQposOz9EO=yWeLg1CxmbteNfrkLng4H7d+3L07y_AVzeS5g@mail.gmail.com>
Message-ID: <8afa7ce4-2a64-417c-99ae-0d9e6601ceccn@googlegroups.com>

It seems you are building with slurm or another queuing system. 
This system checks the memory usage and kills the process if it tries to 
use to much memory. 
(oom-kill)

Libint requires a lot of memory during compilation, so this is a point 
where it fails sometimes. 

Solutions are to tell your queuing system that you need more memory and/or 
reduce the number of MPI processes. 
The install_cp2k_toolchain.sh script will try to use all MPI-processes, 
which will require more memory. 
Adding "-j 10 " will restrict the number of processes. 


On Thursday, July 30, 2026 at 9:55:14?AM UTC+2 yw zhang wrote:

> Thanks for your suggestions. I follow your instructions but met the same 
> error in cp2k 2026.2. For cp2k 2025.2, I met the error in building 
> scalapack. It seems that the icx has a much strict check rule. 
>
>   BI_ivmcopy(Mpval(m), Mpval(n), A, tlda, bp2->Buff);
>          ^
> /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/BLACS/SRC/igsum2d_.c:229:10: 
> error: call to undeclared function 'BI_ivmcopy'; ISO C99 and later do not 
> support implicit function declarations [-Wimplicit-function-declaration]
>          BI_ivmcopy(Mpval(m), Mpval(n), A, tlda, bp->Buff);
>          ^
> 4 errors generated.
> make[2]: *** [CMakeFiles/scalapack.dir/build.make:642: 
> CMakeFiles/scalapack.dir/BLACS/SRC/igsum2d_.c.o] Error 1
> make[2]: Leaving directory 
> '/project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/build'
> make[1]: *** [CMakeFiles/Makefile2:345: CMakeFiles/scalapack.dir/all] 
> Error 2
> make[1]: Leaving directory 
> '/project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/build'
> make: *** [Makefile:169: all] Error 2
> /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/scripts/tool_kit.sh: 
> line 680: 
> /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/install/scalapack-2.2.2/install_successful: 
> No such file or directory
>
> Stanislav Bachurin <bachurin... at gmail.com> ?2026?7?30??? 13:47???
>
>> You set the MPI versions of the compilers in the environment variables. 
>> Try setting the standard ones instead: icx, icpx, and ifx. In theory, the 
>> system should automatically apply the MPI wrappers wherever necessary.
>>
>> ??, 30 ???. 2026??., 07:05 yw zhang <phy... at gmail.com>:
>>
>>> I dont't have such an issue if I install the cp2k 2025.2 version:
>>> ==================== Installing LIBINT ====================
>>> wget  --quiet 
>>> https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O 
>>> libint-v2.6.0-cp2k-lmax-5.tgz
>>> libint-v2.6.0-cp2k-lmax-5.tgz: OK
>>> Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok
>>> Installing from scratch into 
>>> /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5
>>> Step libint took 683.00 seconds.
>>>
>>> The liblnt can be installed successfully without the memory error.
>>>
>>> yw zhang <phy... at gmail.com> ?2026?7?30??? 11:21???
>>>
>>>> Hello, everyone, 
>>>>
>>>> I am compiling the cp2k 2026.2 version using toolchain with cmake in my 
>>>> cluster. I use the following script:
>>>> source /opt/shared/.spack-edge/dist/bin/setup-env.sh -y
>>>> module load intel-oneapi-compilers/2023.2.4-raos663
>>>> module load intel-oneapi-mpi/2021.14.2-x86_64_v4-whckjok
>>>> module load cmake/3.31.6-npbmige
>>>>
>>>> export CC=mpiicc
>>>> export CXX=mpiicpc
>>>> export FC=mpiifort
>>>>
>>>> ./install_cp2k_toolchain.sh \
>>>>     --with-intel=system \
>>>>     --mpi-mode=intelmpi \
>>>>     --with-cmake=system \
>>>>     --with-plumed=install \
>>>>     --with-libint=install \
>>>>     --with-elpa=install \
>>>>     --with-libxsmm=install \
>>>>     --with-libxc=install \
>>>>     --with-fftw=install \
>>>>     --with-openblas=install \
>>>>     --with-scalapack=install \
>>>>     --with-cosma=install \
>>>>     --with-sirius=install \
>>>>     --with-libvdwxc=install \
>>>>     --with-spglib=install \
>>>>     --with-hdf5=install \
>>>>     --with-libtorch=yes \
>>>>
>>>> But I always met the following error information in libin:
>>>> [ 99%] Built target int-obj
>>>> [ 99%] Linking CXX static library libint2.a
>>>> [ 99%] Built target int-static
>>>> make[2]: *** [CMakeFiles/libint_f.dir/build.make:117: 
>>>> CMakeFiles/libint_f.dir/depend] Killed
>>>> make[1]: *** [CMakeFiles/Makefile2:156: CMakeFiles/libint_f.dir/all] 
>>>> Error 2
>>>> make: *** [Makefile:136: all] Error 2
>>>> slurmstepd: error: Detected 1 oom-kill event(s) in 
>>>> StepId=1673835.batch. Some of your processes may have been killed by the 
>>>> cgroup out-of-memory handler.
>>>>
>>>>
>>>> I have applied a maximum memory 180G. But it's still big enough. I 
>>>> check the memory usage:
>>>> JobID             State ExitCode DerivedExitCode     ReqMem     MaxRSS 
>>>>    Elapsed  Timelimit 
>>>> ------------ ---------- -------- --------------- ---------- ---------- 
>>>> ---------- ---------- 
>>>> 1673835      OUT_OF_ME+    0:125             0:0    191904M             
>>>>  01:40:42 1-00:00:00 
>>>> 1673835.bat+ OUT_OF_ME+    0:125                            181350916K 
>>>>   01:40:42    
>>>>
>>>>
>>>> I would appreciate it very much if any help can be offered. 
>>>>
>>>> Best,
>>>> Yao-Wen
>>>>
>>>>
>>>> -- 
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>>> Groups "cp2k" group.
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>>> https://groups.google.com/d/msgid/cp2k/CAFRQposJUtw35_PsR_LTd21KUFcotFZAH5_Q4SGGLqh2U01HVQ%40mail.gmail.com 
>>> <https://groups.google.com/d/msgid/cp2k/CAFRQposJUtw35_PsR_LTd21KUFcotFZAH5_Q4SGGLqh2U01HVQ%40mail.gmail.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>> -- 
>> 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 cp2k+uns... at googlegroups.com.
>>
> To view this discussion visit 
>> https://groups.google.com/d/msgid/cp2k/CA%2B_KQc_WMMSN%3D7BiBD%3Dj9%2BSr4m3f6%3DkKfNfU8NGRysKwcSVEig%40mail.gmail.com 
>> <https://groups.google.com/d/msgid/cp2k/CA%2B_KQc_WMMSN%3D7BiBD%3Dj9%2BSr4m3f6%3DkKfNfU8NGRysKwcSVEig%40mail.gmail.com?utm_medium=email&utm_source=footer>
>> .
>>
>

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From cp2k at googlegroups.com  Tue Aug  4 14:41:25 2026
From: cp2k at googlegroups.com ('Matthew Emerson' via cp2k)
Date: Tue, 4 Aug 2026 07:41:25 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22365] MOLECULAR_MOMENTS localization with DFT+U
 and UKS - CP2K 2026.1
Message-ID: <92857f51-b8d0-4551-8467-e45d87cd39can@googlegroups.com>

Dear CP2K developers and users,

I'm running into an issue with MOLECULAR_MOMENTS after Wannier localization 
and was wondering if anyone has seen something similar.

I'm using UKS (also reproduced with DFT+U enabled) together with:
&LOCALIZE 
 METHOD JACOBI 
 USE_HISTORY F 
 &PRINT &MOLECULAR_MOMENTS LOW 
    ORDER 1 
 &END MOLECULAR_MOMENTS 
   &WANNIER_CENTERS 
     IONS+CENTERS 
   &END WANNIER_CENTERS 
 &END PRINT &END LOCALIZE

The SCF converges normally, the Jacobi localization converges, and the 
printed Wannier centers for both spin channels are finite and appear 
reasonable. However, the MOLECULAR_MOMENTS output consists entirely of NaN 
values for every atom/molecule.

As a sanity check, I wrote a small post-processing script that assigns the 
printed Wannier centers to the nearest atom (using minimum-image PBC) and 
reconstructs per-atom electronic dipoles which are all reasonable.

Has anyone encountered this before, or is there a known issue with 
MOLECULAR_MOMENTS for localized UKS wavefunctions? 

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From chriszwy0022 at gmail.com  Wed Aug  5 07:21:05 2026
From: chriszwy0022 at gmail.com (Megaa M)
Date: Wed, 5 Aug 2026 00:21:05 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22367] Error in BS calculations with HSE06
 functional: required libint was not linked with CP2K
Message-ID: <2cb4e110-96bd-4bd6-a1c7-2f0083295df9n@googlegroups.com>

Dear Community,

I'm trying to calculate the band structure of a cubic bulk material using 
the HSE06 hybrid functional with CP2K 2025.2.

With relaxed structure, I first performed a PBE energy calculation with 
k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. I 
then attempted to use this file as the initial wavefunction guess for the 
HSE06 calculation.

However, when the HSE06 calculation reads the ENERGY-PBE.kp file and tries 
to run, CP2K terminates with the following error:

"This CP2K executable has not been linked against the required library 
libint."

The complete output is attached as cp2k_out.txt.

Interestingly, when I run the same HSE06 calculation without reading the 
PBE wavefunction file, the calculation starts successfully. However, 
convergence is much slower and the calculation requires substantially more 
computational time.

I contacted the staff responsible for the HPC system, but they were unable 
to determine the cause of the error. They provided details of the installed 
CP2K and Libint configurations, which are attached as 
"cp2k_2025.2_libint.txt". Based on the available information, it seems that 
the hfx related libint appears to absent (Tho the HSE06 calculation without 
reading PBE.kp file can still run).

Can you please advise whether this problem may be related to the CP2K 
compilation, the compatibility of the PBE wavefunction file with the HSE06 
calculation, or a particular input setting? Is there anything wrong during 
the installation? Did they miss some files that were supposed to be 
downloaded? If yes, is there any way for them to get the files?

Much appreciate for any guidance on this.

Kind regards,
Weiyi 

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$ module load cp2k/2025.2

$ cp2k.psmp --version
DeePMD-kit: Successfully load libcudart.so.12
WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
I0000 00:00:1785832205.355304  490828 port.cc:153] oneDNN custom operations are on. You may see slightly different numerical results due to floating-point round-off errors from different computation orders. To turn them off, set the environment variable `TF_ENABLE_ONEDNN_OPTS=0`.
 CP2K version 2025.2
 Source code revision git:3158929
 cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 deepmd max_contr=4 plumed2 has_ieee_exceptions mkl
 compiler: GCC version 14.2.0
 compiler options:
   -cpp -I /jobfs/172827831.gadi-pbs/0/cp2k/2025.2/source/cp2k-2025.2/s
   rc/start/ -I /jobfs/172827831.gadi-pbs/0/cp2k/2025.2/source/cp2k-202
   5.2/obj/Linux-x86-64-gnu-nci/psmp/exts/dbcsr -I /apps/arrayfire/3.9.
   0/include -I /apps/plumed/2.9.3/include -I /apps/elpa/2023.11.001/in
   clude/elpa_openmp-2023.11.001/modules/GNU -I /apps/elpa/2023.11.001/
   include/elpa_openmp-2023.11.001/modules -I /apps/libxc/7.0.0/include
   /GNU -I /apps/libxc/7.0.0/include -I /apps/libint/2.9.0/include/GNU 
   -I /apps/libint/2.9.0/include -I /apps/fftw3/3.3.10-nci1/include -I 
   /apps/magma/2.6.2/include/GNU -I /apps/magma/2.6.2/include -I /apps/
   openmpi/5.0.5/include/GNU -I /apps/openmpi/5.0.5/include -I /apps/in
   tel-ct/2023.2.0/mkl/include -I /apps/python3/3.11.7/include/python3.
   11 -I /apps/tensorflow/2.21.0/lib/python3.11/site-packages/tensorflo
   w/include -I /apps/tensorflow/2.21.0/include -I /apps/deepmd/3.1.3/i
   nclude -D_REENTRANT -D __parallel -D __SCALAPACK -D __MPI_F08 -D __H
   AS_IEEE_EXCEPTIONS -D __MAX_CONTR=4 -D __MKL -D __PLUMED2 -D __ELPA 
   -D __LIBXC -D __LIBINT -D __DEEPMD -D __FFTW3 -D __COMPILE_ARCH="Lin
   ux-x86-64-gnu-nci" -D __COMPILE_DATE="Thu Jul  2 10:37:30 AEST 2026"
    -D __COMPILE_HOST="gadi-cpu-clx-1052.gadi.nci.org.au" -D __COMPILE_
   REVISION="git:3158929" -D __DATA_DIR="/jobfs/172827831.gadi-pbs/0/cp
   2k/2025.2/source/cp2k-2025.2/data" -D __SHORT_FILE__="start/cp2k.F" 
   -march=x86-64 -g -O3 -std=f2008 -fopenmp -fopenmp-simd -ftree-vector
   ize -funroll-loops -fPIC -fallow-argument-mismatch -fbacktrace -ffre
   e-form -ffree-line-length-none -fno-omit-frame-pointer -fpre-include
   =/usr/include/finclude/math-vector-fortran.h

$ ldd `which cp2k.psmp` | grep libint
	libint2_GNU.so.2 => /apps/libint/2.9.0/lib/libint2_GNU.so.2 (0x00007f04f297e000)
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 DBCSR| CPU Multiplication driver                                           BLAS (U)
 DBCSR| Multrec recursion limit                                              512 (U)
 DBCSR| Multiplication stack size                                           1000 (D)
 DBCSR| Maximum elements for images                                    UNLIMITED (U)
 DBCSR| Multiplicative factor virtual images                                   1 (U)
 DBCSR| Use multiplication densification                                       T (D)
 DBCSR| Multiplication size stacks                                             3 (U)
 DBCSR| Use memory pool for CPU allocation                                     F (U)
 DBCSR| Number of 3D layers                                               SINGLE (U)
 DBCSR| Use MPI memory allocation                                              F (U)
 DBCSR| Use RMA algorithm                                                      F (U)
 DBCSR| Use Communication thread                                               T (U)
 DBCSR| Communication thread load                                             87 (D)
 DBCSR| MPI: My process id                                                     0
 DBCSR| MPI: Number of processes                                             240
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00 (U)


  **** **** ******  **  PROGRAM STARTED AT               2026-07-02 17:36:47.972
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-2744.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                wz3780
 ***** **    ** ** **   PROGRAM PROCESS ID                                524269
  **** **  *******  **  PROGRAM STARTED IN /scratch/rs84/wz3780/Bi2CuO4/STEP3_EN
                                           ERcal_HSE06

 CP2K| version string:                                       CP2K version 2025.2
 CP2K| source code revision number:                                  git:3158929
 CP2K| cp2kflags: omp fftw3 parallel scalapack mpi_f08 max_contr=4 has_ieee_exce
 CP2K|            ptions mkl
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Tue Sep  2 12:05:55 AEST 2025
 CP2K| Program compiled on                     gadi-cpu-clx-2340.gadi.nci.org.au
 CP2K| Program compiled for                                 Linux-x86-64-gnu-nci
 CP2K| Data directory path                                /apps/cp2k/2025.2/data
 CP2K| Input file name                                               ENERcal.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                    BASIS_MOLOPT_UZH
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                    BANDcal
 GLOBAL| Run type                                                         ENERGY
 GLOBAL| FFT library                                                       FFTW3
 GLOBAL| Diagonalization library                                       ScaLAPACK
 GLOBAL| Cholesky decomposition library                                ScaLAPACK
 GLOBAL| DGEMM library                                                      BLAS
 GLOBAL| Orthonormality check for eigenvectors                          DISABLED
 GLOBAL| Matrix multiplication library                                 ScaLAPACK
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Grid backend                                                       AUTO
 GLOBAL| Global print level                                                  LOW
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                           240
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE)                    default
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            197718624     197718528     197718648     197718613
 MEMORY| MemFree             163210488     163210488     178922120     172991602
 MEMORY| Buffers                     4             0             4             3
 MEMORY| Cached               17347032        985232      17347032       7479099
 MEMORY| Slab                  4107860       3079156       4973236       3979700
 MEMORY| SReclaimable           734448        427060        827800        649541
 MEMORY| MemLikelyFree       181291972     180484212     182304168     181120246


 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 *** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available ***


 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2025)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   3
                             - Atoms:                                         28
                             - Shell sets:                                    28
                             - Shells:                                       208
                             - Primitive Cartesian functions:                144
                             - Cartesian basis functions:                    592
                             - Spherical basis functions:                    544

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      4

  AUX_FIT ADMM-Basis: 
  Total number of            - Shell sets:                                   144
                             - Shells:                                       144
                             - Primitive Cartesian functions:                204
                             - Cartesian basis functions:                    444
                             - Spherical basis functions:                    400
                               Maximum angular momentum                        3


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             128
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                             0.000000
                        added MOs                                       454    0
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/      This CP2K executable has not been linked against the required   *
 *    |                               library libint.                          *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                   libint_wrapper.F:1339 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            2 hfx_create
            1 CP2K

From f.stein at hzdr.de  Wed Aug  5 09:22:49 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Wed, 5 Aug 2026 02:22:49 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22368] Re: Error in BS calculations with HSE06
 functional: required libint was not linked with CP2K
In-Reply-To: <2cb4e110-96bd-4bd6-a1c7-2f0083295df9n@googlegroups.com>
References: <2cb4e110-96bd-4bd6-a1c7-2f0083295df9n@googlegroups.com>
Message-ID: <a4efebd6-ef1e-4af7-9e2c-51afaba94efdn@googlegroups.com>

Dear Weiyi,
I am not quite sure. Officially, CP2K supported Libint version 2.6.0 at 
that time. It is also not clear why the calculation should fail with 
restart file but not without because the libint wrapper should be called in 
both cases. Have you or your admin team the regression test suite after 
compilation?
Best,
Frederick

Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2:

> Dear Community,
>
> I'm trying to calculate the band structure of a cubic bulk material using 
> the HSE06 hybrid functional with CP2K 2025.2.
>
> With relaxed structure, I first performed a PBE energy calculation with 
> k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. I 
> then attempted to use this file as the initial wavefunction guess for the 
> HSE06 calculation.
>
> However, when the HSE06 calculation reads the ENERGY-PBE.kp file and tries 
> to run, CP2K terminates with the following error:
>
> "This CP2K executable has not been linked against the required library 
> libint."
>
> The complete output is attached as cp2k_out.txt.
>
> Interestingly, when I run the same HSE06 calculation without reading the 
> PBE wavefunction file, the calculation starts successfully. However, 
> convergence is much slower and the calculation requires substantially more 
> computational time.
>
> I contacted the staff responsible for the HPC system, but they were unable 
> to determine the cause of the error. They provided details of the installed 
> CP2K and Libint configurations, which are attached as 
> "cp2k_2025.2_libint.txt". Based on the available information, it seems that 
> the hfx related libint appears to absent (Tho the HSE06 calculation without 
> reading PBE.kp file can still run).
>
> Can you please advise whether this problem may be related to the CP2K 
> compilation, the compatibility of the PBE wavefunction file with the HSE06 
> calculation, or a particular input setting? Is there anything wrong during 
> the installation? Did they miss some files that were supposed to be 
> downloaded? If yes, is there any way for them to get the files?
>
> Much appreciate for any guidance on this.
>
> Kind regards,
> Weiyi 
>

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From tkuehne at gmail.com  Wed Aug  5 19:17:13 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Wed, 5 Aug 2026 21:17:13 +0200
Subject: [CP2K-user] [CP2K:22368] MOLECULAR_MOMENTS localization with
 DFT+U and UKS - CP2K 2026.1
In-Reply-To: <92857f51-b8d0-4551-8467-e45d87cd39can@googlegroups.com>
References: <92857f51-b8d0-4551-8467-e45d87cd39can@googlegroups.com>
Message-ID: <D1864E0A-EF08-44F2-9985-49E51305C01B@gmail.com>

Dear Matthew,

I found a bug in the MOLECULAR_MOMENTS code path that explains this behavior. It is not caused by UKS, DFT+U, the SCF, or the Jacobi localization itself. 
The finite Wannier centers are consistent with this diagnosis.

After forming the moment matrix product, CP2K summed the entire local allocation of a distributed matrix. This allocation can contain unused padding rows or 
columns that are not initialized or written by the matrix operation. Depending on the MPI distribution and memory contents, a NaN in this padding can therefore 
contaminate all molecular moments.

I have opened a fix:
https://github.com/cp2k/cp2k/pull/5680

The fix restricts the sum to the actual local matrix dimensions. It also extends the existing UKS molecular-moments regression test and makes the numerical test 
matcher reject NaN and Inf explicitly.

I tested the UKS case with 1, 2, and 4 MPI ranks. All runs produced identical finite molecular moments.

Your post-processing of the finite Wannier centers is a reasonable temporary workaround for first moments. Running with a different MPI layout or a single MPI 
rank may also happen to avoid the NaNs, but that is not a reliable fix.

Best regards,
Thomas

> Am 04.08.2026 um 16:41 schrieb 'Matthew Emerson' via cp2k <cp2k at googlegroups.com>:
> 
> Dear CP2K developers and users,
> I'm running into an issue with MOLECULAR_MOMENTS after Wannier localization and was wondering if anyone has seen something similar.
> 
> I'm using UKS (also reproduced with DFT+U enabled) together with:
> 
> &LOCALIZE 
>  METHOD JACOBI 
>  USE_HISTORY F 
>  &PRINT &MOLECULAR_MOMENTS LOW 
>     ORDER 1 
>  &END MOLECULAR_MOMENTS 
>    &WANNIER_CENTERS 
>      IONS+CENTERS 
>    &END WANNIER_CENTERS 
>  &END PRINT &END LOCALIZE
> The SCF converges normally, the Jacobi localization converges, and the printed Wannier centers for both spin channels are finite and appear reasonable. However, the MOLECULAR_MOMENTS output consists entirely of NaN values for every atom/molecule.
> 
> As a sanity check, I wrote a small post-processing script that assigns the printed Wannier centers to the nearest atom (using minimum-image PBC) and reconstructs per-atom electronic dipoles which are all reasonable.
> 
> Has anyone encountered this before, or is there a known issue with MOLECULAR_MOMENTS for localized UKS wavefunctions? 
> 
> 
> -- 
> 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 cp2k+unsubscribe at googlegroups.com <mailto:cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit https://groups.google.com/d/msgid/cp2k/92857f51-b8d0-4551-8467-e45d87cd39can%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/92857f51-b8d0-4551-8467-e45d87cd39can%40googlegroups.com?utm_medium=email&utm_source=footer>.

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From chriszwy0022 at gmail.com  Thu Aug  6 05:51:51 2026
From: chriszwy0022 at gmail.com (Megaa M)
Date: Wed, 5 Aug 2026 22:51:51 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22370] Re: Error in BS calculations with HSE06
 functional: required libint was not linked with CP2K
In-Reply-To: <a4efebd6-ef1e-4af7-9e2c-51afaba94efdn@googlegroups.com>
References: <2cb4e110-96bd-4bd6-a1c7-2f0083295df9n@googlegroups.com>
 <a4efebd6-ef1e-4af7-9e2c-51afaba94efdn@googlegroups.com>
Message-ID: <77768645-4ea1-49cd-9704-b20e68efcc96n@googlegroups.com>

Hi Frederick,

It seems that the admin team has done the regression test during the 
installation of the package. They excuted:
make ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 4 
--ompthreads 1 --maxtasks 4 --timeout 900\" make ARCH=Linux-x86-64-gnu-nci 
VERSION=psmp test TESTOPTS+=\"--mpiranks 2 --ompthreads 1 --maxtasks 4 
--timeout 900\"

Just wondering that do you have any advise for that?

Many thanks !

Cheers,
Weiyi

?2026?8?5???? UTC+10 19:22:49<Frederick Stein> ???

> Dear Weiyi,
> I am not quite sure. Officially, CP2K supported Libint version 2.6.0 at 
> that time. It is also not clear why the calculation should fail with 
> restart file but not without because the libint wrapper should be called in 
> both cases. Have you or your admin team the regression test suite after 
> compilation?
> Best,
> Frederick
>
> Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2:
>
>> Dear Community,
>>
>> I'm trying to calculate the band structure of a cubic bulk material using 
>> the HSE06 hybrid functional with CP2K 2025.2.
>>
>> With relaxed structure, I first performed a PBE energy calculation with 
>> k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. I 
>> then attempted to use this file as the initial wavefunction guess for the 
>> HSE06 calculation.
>>
>> However, when the HSE06 calculation reads the ENERGY-PBE.kp file and 
>> tries to run, CP2K terminates with the following error:
>>
>> "This CP2K executable has not been linked against the required library 
>> libint."
>>
>> The complete output is attached as cp2k_out.txt.
>>
>> Interestingly, when I run the same HSE06 calculation without reading the 
>> PBE wavefunction file, the calculation starts successfully. However, 
>> convergence is much slower and the calculation requires substantially more 
>> computational time.
>>
>> I contacted the staff responsible for the HPC system, but they were 
>> unable to determine the cause of the error. They provided details of the 
>> installed CP2K and Libint configurations, which are attached as 
>> "cp2k_2025.2_libint.txt". Based on the available information, it seems that 
>> the hfx related libint appears to absent (Tho the HSE06 calculation without 
>> reading PBE.kp file can still run).
>>
>> Can you please advise whether this problem may be related to the CP2K 
>> compilation, the compatibility of the PBE wavefunction file with the HSE06 
>> calculation, or a particular input setting? Is there anything wrong during 
>> the installation? Did they miss some files that were supposed to be 
>> downloaded? If yes, is there any way for them to get the files?
>>
>> Much appreciate for any guidance on this.
>>
>> Kind regards,
>> Weiyi 
>>
>

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From rubee1702 at gmail.com  Thu Aug  6 14:34:43 2026
From: rubee1702 at gmail.com (Rubee Soni)
Date: Thu, 6 Aug 2026 07:34:43 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22370] CP2K for Geometry Optimization of
 Rare-Earth Systems
Message-ID: <2971e381-caca-4a2f-8c06-1b42d6768972n@googlegroups.com>



Dear All,

Can we use CP2K for the geometry optimization of a system containing a 
rare-earth atom? I would like to optimize the geometry of a molecule 
containing one rare-earth element adsorbed on a surface. The calculations 
would need to include DFT+U to properly describe the highly localized 
electrons of the rare-earth atom.

The systems I am interested in range from approximately 500 to 1500 atoms. 
In addition to geometry optimization, I am also planning to perform STM 
simulations of these systems. Would CP2K be suitable for carrying out both 
the geometry optimization and subsequent STM simulations for systems of 
this size?

Thank you.

Best,

Rubee

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From tkuehne at gmail.com  Thu Aug  6 15:48:05 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Thu, 6 Aug 2026 17:48:05 +0200
Subject: [CP2K-user] [CP2K:22371] This crashes,
 and I don't understand why
In-Reply-To: <CABEx5tT9GD7ZSrDbFua9c5-zaiEghRUNHU6FsBZ-vezkOCOdCg@mail.gmail.com>
References: <CABEx5tT9GD7ZSrDbFua9c5-zaiEghRUNHU6FsBZ-vezkOCOdCg@mail.gmail.com>
Message-ID: <FE521A55-C732-4D5C-BE6F-BAA62B828BFC@gmail.com>

Dear Jonathan,

the calculation does not fail because of the geometry optimization itself.
The input requests both

  ADDED_MOS 20

and orbital transformation through the &OT section. CP2K does not implement
OT with ADDED_MOS /= 0 and therefore aborts with

  OT with ADDED_MOS/=0 not implemented

For a ground-state geometry optimization, remove ADDED_MOS. OT optimizes the
occupied subspace and does not require additional virtual orbitals:

&SCF
  MAX_SCF 200
  EPS_SCF 1.0E-8
  SCF_GUESS ATOMIC
  &OT
    PRECONDITIONER FULL_SINGLE_INVERSE
    MINIMIZER DIIS
  &END OT
&END SCF

If you actually need 20 unoccupied orbitals, remove the &OT section and use
conventional diagonalization instead, keeping ADDED_MOS 20.

There is also a separate periodicity mismatch in the input. Because &POISSON
uses PERIODIC NONE, add PERIODIC NONE to &CELL as well:

&CELL
  A 30.0 0.0 0.0
  B 0.0 30.0 0.0
  C 0.0 0.0 30.0
  PERIODIC NONE
&END CELL

For this isolated, elongated molecule I would also center the coordinates in
the box using &TOPOLOGY / &CENTER_COORDINATES.

I reproduced the abort and verified that removing ADDED_MOS allows CP2K to
pass the failing OT initialization. No source-code change is required.

If the abort message did not appear in NL.out, capture both stdout and stderr,
for example:

  mpiexec -n 2 cp2k.psmp -i NL-geo-opt.inp > NL.out 2>&1

Best regards,
Thomas

> Am 20.07.2026 um 16:12 schrieb Jonathan Torstensen <jonators at gmail.com>:
> 
> Kind regards, 
> 
> Jonathan 
> 
> 
> -- 
> 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 cp2k+unsubscribe at googlegroups.com <mailto:cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit https://groups.google.com/d/msgid/cp2k/CABEx5tT9GD7ZSrDbFua9c5-zaiEghRUNHU6FsBZ-vezkOCOdCg%40mail.gmail.com <https://groups.google.com/d/msgid/cp2k/CABEx5tT9GD7ZSrDbFua9c5-zaiEghRUNHU6FsBZ-vezkOCOdCg%40mail.gmail.com?utm_medium=email&utm_source=footer>.
> <NL14.xyz><BASIS_MOLOPT><NL.out><NL-geo-opt.inp>

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From tkuehne at gmail.com  Thu Aug  6 15:49:48 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Thu, 6 Aug 2026 17:49:48 +0200
Subject: [CP2K-user] [CP2K:22372] Help tuning HSE exact-exchange
 fraction for AlN band gap in CP2K
In-Reply-To: <4d47782f-5994-47fa-9366-63bda159a137n@googlegroups.com>
References: <4d47782f-5994-47fa-9366-63bda159a137n@googlegroups.com>
Message-ID: <28367854-F59D-48DE-BA07-ED7CC8DA0B0A@gmail.com>

Dear Asif,

there are two separate issues here: defining the functional consistently and
converging it.

First, alpha is not merely an SCF parameter. Standard HSE06 uses alpha = 0.25
and omega = 0.11 bohr^-1. If alpha is tuned, the short-range HF term and the
complementary short-range PBE exchange must be changed together.

When HYB_GGA_XC_HSE06 from LibXC is used, changing only &HF/FRACTION leaves
the semilocal HSE mixing at its original HSE06 value. This therefore no longer
defines a consistent tuned HSE functional.

A transparent native CP2K definition for alpha = 0.20 is:

&XC
  &XC_FUNCTIONAL
    &PBE
      SCALE_C 1.0
      SCALE_X 0.0
    &END PBE
    &XWPBE
      OMEGA 0.11
      SCALE_X -0.20
      SCALE_X0 1.0
    &END XWPBE
  &END XC_FUNCTIONAL
  &HF
    FRACTION 0.20
    &INTERACTION_POTENTIAL
      OMEGA 0.11
      POTENTIAL_TYPE SHORTRANGE
    &END INTERACTION_POTENTIAL
  &END HF
&END XC

The value in FRACTION and the negative value in XWPBE/SCALE_X must contain
the same alpha. Your existing screening and ADMM settings can be retained.

For convergence, I recommend continuation instead of jumping directly from
alpha = 0.15 to a fresh alpha = 0.20 calculation:

1. Converge PBE or alpha = 0.15.
2. Restart successively with alpha = 0.17, 0.19 and 0.20.
3. Use the converged wavefunction from each step as the initial guess for the
   next one.
4. First converge only the occupied ground state with OT, for example:

&SCF
  SCF_GUESS RESTART
  EPS_SCF 1.0E-7
  MAX_SCF 25
  &OT
    MINIMIZER CG
    PRECONDITIONER FULL_ALL
    ENERGY_GAP 0.001
    LINESEARCH 3PNT
  &END OT
  &OUTER_SCF
    EPS_SCF 1.0E-7
    MAX_SCF 10
  &END OUTER_SCF
&END SCF

5. After the occupied state has converged, perform a separate restart using
   conventional diagonalization and ADDED_MOS to calculate the conduction
   states and band gap. Do not combine OT and ADDED_MOS.

A NaN in the first SCF step is not ordinary slow convergence. Changing the
mixing method cannot repair invalid arithmetic. Remove a stale or incompatible
restart wavefunction, retry once with SCF_GUESS ATOMIC, and inspect the complete
output for overlap, basis-set or integration-grid problems.

I would also verify the ADMM auxiliary basis and repeat a smaller calculation
without ADMM as a reference.

Finally, do not calibrate alpha only until one Gamma-point supercell
eigenvalue difference equals 6.1 eV. First converge cutoff and REL_CUTOFF,
supercell or k-point sampling, ADMM, and the structural parameters. The
experimental gap also depends on temperature, electron-phonon effects and
whether it is being compared with a Kohn-Sham or quasiparticle gap.

If you attach the complete input and the output up to the first NaN, the
immediate numerical cause can be diagnosed more specifically.

Best regards,
Thomas

> Am 29.07.2026 um 06:32 schrieb Asif Billah <asifbillah010 at gmail.com>:
> 
> Hello CP2K community,
> 
> I am calculating the bulk AlN band gap using CP2K 2024.1 with HSE, ADMM, a 72-atom 3x3x2 wurtzite supercell, and Gamma point sampling. My target band gap is approximately 6.1 eV.
> 
> Using standard diagonalization, Broyden mixing, ADMM_PURIFICATION_METHOD NONE, and alpha=0.15, I obtained a converged gap of:
> 
> Band gap = 5.267211 eV
> However, when I used alpha=0.20, the SCF initially approached about 5.7 eV but later diverged catastrophically. A retry with DIRECT_P_MIXING and a level shift produced a NaN in the first SCF step.
> 
> Could you please advise: What is the recommended stable procedure or strategy so that the calculated bandgap reaches 6.1 eV using HSE calculations with ADMM? 
> 
> Any guidance would be greatly appreciated.
> 
> Thank you.
> 
> 
> -- 
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From tkuehne at gmail.com  Thu Aug  6 15:54:26 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Thu, 6 Aug 2026 17:54:26 +0200
Subject: [CP2K-user] [CP2K:22373] Question about charge settings and
 binding energy calculations for oleate/carboxylate adsorption on CsPbBr3
 slabs in CP2K
In-Reply-To: <964c77e8-3b8c-4748-a9b0-407e0e9a6accn@googlegroups.com>
References: <964c77e8-3b8c-4748-a9b0-407e0e9a6accn@googlegroups.com>
Message-ID: <748B81EC-CCF9-455B-AEA9-DD50FA932EE5@gmail.com>

Dear Haotian,

the key point is that "remove H but keep CHARGE 0" does not represent RCOO-.

Removing a neutral H atom while keeping the remaining system neutral produces
a neutral carboxyl radical or a different redox state. If the resulting
electron count is odd, it also requires UKS and an explicit multiplicity. Its
strong distortion is therefore not surprising.

Setting the total CHARGE to -1 gives the intended electron count for an
isolated slab+RCOO- system, but it also creates a net-charged periodically
repeated slab. Its electrostatic energy is not a vacuum-independent adsorption
energy unless a physical compensating charge, counterion or electrode model is
specified. The excess electron may also occupy a CsPbBr3 conduction state
instead of remaining localized on the ligand.

Changing SCF mixing settings cannot remove this physical ambiguity.

For the chemistry described in the question, I would first use a neutral,
atom- and charge-balanced dissociative adsorption reaction:

  slab + RCOOH -> slab-RCOO + H_surface

and calculate

  E_ads^diss =
      E(slab-RCOO + H_surface)
    - E(slab)
    - E(RCOOH)

with CHARGE 0 for all three calculations.

Place the hydrogen on the chemically plausible surface site or sites and
compare the alternatives. If the experimental process is ligand exchange,
construct the corresponding balanced exchange reaction instead. If a
counterion, defect or electrolyte provides charge compensation experimentally,
it should be included explicitly.

For a genuinely two-dimensionally periodic neutral slab, CELL and POISSON
periodicity must agree:

&DFT
  CHARGE 0
  &POISSON
    PERIODIC XY
    POISSON_SOLVER ANALYTIC
  &END POISSON
END DFT

&CELL
  ...
  PERIODIC XY
&END CELL

Alternatively, use three-dimensional periodicity with sufficient vacuum and a
dipole correction for a neutral asymmetric slab:

&DFT
  CHARGE 0
  SURFACE_DIPOLE_CORRECTION TRUE
  SURF_DIP_DIR Z
  &POISSON
    PERIODIC XYZ
    POISSON_SOLVER PERIODIC
  &END POISSON
&END DFT

&CELL
  ...
  PERIODIC XYZ
&END CELL

The dipole correction does not make the energy of a net-charged slab
well-defined.

An expression such as

  E(slab+RCOO-) - E(slab) - E(RCOO-)

is only meaningful after choosing and consistently applying the same physical
compensation model, cell, boundary conditions and finite-size treatment.

Newer CP2K versions provide PLANAR_COUNTER_CHARGE for explicit
counterelectrode models in three-dimensionally periodic charged-slab or GCE
calculations. This is a physical countercharge model, not a universal
numerical correction for arbitrary charged adsorption calculations.

Before comparing ligands, converge the lateral cell and coverage, slab
thickness, vacuum, cutoff and REL_CUTOFF, k-points and dispersion treatment.
Inspect the spin density, charge density and frontier orbitals to determine
where the extra electron or proton is located.

For adsorption from solution, solvent, counterions, proton chemical potential
or pH, and entropic contributions are additional parts of the adsorption free
energy.

I also checked the electrostatics numerically with CP2K. A neutral 2D test is
unchanged when the vacuum is increased, whereas the energy of an otherwise
equivalent charged 2D test changes by about 2.65 eV when the vacuum is
increased from 15 to 30 angstrom. This is why the very large charged-slab
binding energy is not reliable as currently defined.

Best regards,
Thomas

> Am 07.07.2026 um 10:20 schrieb '??' via cp2k <cp2k at googlegroups.com>:
> 
> Dear all,
> 
> I am a beginner with CP2K. Recently, I have been trying to calculate the adsorption/binding energy of carboxylate ligands on a CsPbBr3 perovskite slab surface. Specifically, I would like to model the interaction between deprotonated carboxylate ligands, such as oleate (OA?) or benzoate (BA?), and surface Pb sites, and compare the relative binding strengths of different ligands.
> 
> The main issue I am facing is how to properly treat the charge of the deprotonated ligand in CP2K, and how to define a reliable binding energy.
> 
> So far, I have tested several models:
> 
> I removed the H atom from the carboxyl group of the acid molecule and placed the deprotonated ligand near a surface Pb site of the CsPbBr3 slab, while setting the total charge of the whole system to 0.
> The energy can converge in this case, but the ligand structure becomes significantly distorted after geometry optimization. Therefore, I am not sure whether this ?H-removed but neutral total charge? model is physically meaningful.
> 
> I treated the deprotonated carboxylate ligand as an anion and set the total charge of the whole system to -1.
> In this case, the SCF/energy convergence shows strong oscillations, and the calculated binding energy becomes abnormally large. The ligand may also become distorted during optimization.
> 
> I also tried setting the slab periodicity to XY and modifying the Poisson/electrostatic boundary condition settings, but I am still not sure what the correct setup should be for a slab + charged adsorbate system.
> 
> I would like to ask the following questions:
> 
> What is the recommended way to model the adsorption of carboxylate ligands such as OA?/BA? on a CsPbBr3 slab surface in CP2K?
> 
> For a deprotonated carboxylate ligand, should I directly calculate a charged slab + ligand anion system? Or is it more appropriate to construct an overall neutral dissociative adsorption model, for example:
> 
> neutral slab + neutral acid ? slab?carboxylate + H_surf
> 
> where the H atom from the carboxylic acid is transferred to a surface Br site, so that the whole system remains at CHARGE 0?
> 
> If a charged system such as slab + OA? is used, how should CHARGE, PERIODIC, POISSON, and possible dipole/electrostatic corrections be set in CP2K? Would the adsorption energy obtained from such a charged slab system be reliable?
> 
> For the binding energy, which reference state is more appropriate?
> 
> E_ads = E(slab + OA?) - E(slab) - E(OA?)
> 
> or
> 
> E_ads^diss = E(slab?OA? + H_surf) - E(slab) - E(neutral OA)
> 
> I would greatly appreciate any suggestions on the proper modeling strategy and binding energy definition.
> 
> Best regards,
> Haotian Chen
> 
> 
> -- 
> 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 cp2k+unsubscribe at googlegroups.com <mailto:cp2k+unsubscribe at googlegroups.com>.
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From tkuehne at gmail.com  Thu Aug  6 16:06:47 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Thu, 6 Aug 2026 18:06:47 +0200
Subject: [CP2K-user] [CP2K:22374] Some thoughts for blue moon method and
 slow growth in cp2k
In-Reply-To: <3c3a946a-e5f9-474e-a606-47d75dfbfdabn@googlegroups.com>
References: <3c3a946a-e5f9-474e-a606-47d75dfbfdabn@googlegroups.com>
Message-ID: <06538019-2B5B-4BBD-B41F-E31D1D2338FB@gmail.com>

Dear Xuan,

your interpretation is essentially correct, with two important qualifications.

CP2K currently prints the raw constraint multipliers, not a complete general
blue-moon estimator.

In the Lagrange-multiplier output, the "Shake" values are the position-
constraint multipliers relevant to configurational thermodynamic integration.
The "Rattle" values enforce the velocity constraint and should not be treated
as a second configurational-force sample.

With the CP2K convention

  F_constraint = -lambda grad(xi),

the mass metric for one constrained coordinate is

  Z = sum_i [ 1/m_i |grad_i xi|^2 ].

The general free-energy gradient requires Z^(-1/2) reweighting and, depending
on the collective variable, an additional metric-derivative term.

For a simple distance

  xi = |r_i - r_j|,

the metric is

  Z = 1/m_i + 1/m_j.

It is constant and the metric-derivative term vanishes. Therefore,

  dA/dxi = -<lambda>.

The sign follows from CP2K's constraint-force convention.

For the specific three-atom coordinate

  xi = |r_i - r_j| - |r_k - r_j|,

define rho_ij and rho_kj as the corresponding unit vectors. The metric is

  Z = 1/m_i + 1/m_k
      + 2/m_j [1 - rho_ij dot rho_kj].

This value changes with the instantaneous angle. For this particular
coordinate the metric-derivative term still vanishes, and the corrected
estimator is

  dA/dxi =
    < Z^(-1/2) (-lambda) > / < Z^(-1/2) >.

This simplification must not be generalized to arbitrary COMBINE_COLVAR
expressions or to multiple simultaneous constraints.

TARGET_GROWTH implements a moving constraint. At every MD step CP2K updates
the target according to

  TARGET <- TARGET + TARGET_GROWTH * TIMESTEP

and optionally stops the growth at TARGET_LIMIT.

This can be used for a slow-growth or steered trajectory. CP2K does not,
however, integrate the work or automatically transform this trajectory into
an equilibrium free-energy profile.

For equilibrium blue-moon thermodynamic integration, use independently
equilibrated fixed-TARGET windows, calculate the corrected mean force in each
window, and integrate the mean force over xi.

The printed multipliers are in CP2K internal units. For a distance constraint,
lambda is printed in hartree/bohr even when TARGET was entered in angstrom.

I have opened a documentation pull request covering these points:
  https://github.com/cp2k/cp2k/pull/5689

It adds a constrained-MD and blue-moon guide, explains SHAKE versus RATTLE
multipliers and their units, gives the distance and three-atom
distance-difference formulas, and documents the exact TARGET_GROWTH behavior
and its limitations.

Best regards,
Thomas

> Am 29.06.2026 um 15:52 schrieb xuan Garrett <xw97259 at gmail.com>:
> 
> Dear cp2k community,
> 
> Based on some of the topics in this google group and the official pages in cp2k.org, I notice that the blue moon method and slow growth method are not clearly displayed . So, here, I want to start a topic about this. 
> 
> You can see that the page is not available on official page from cp2k.org. And after I check from Prof. Hutter that actually, cp2k only outputs the lamda value (the constraint force) rather the whole blue moon ensemble for thermodynamic integration (TI). 
> 
> And the official example that uses the PMF to calculate the free energy itself provides the one example, where one should note that the if the COLVAR (CV) only refers to the single distance, then the mean force can be treated by <lamda>. 
> 
> If the CV is defined as the gap between two distances, such as d(A---B) - d(B---C) as in substitution reaction: A + B---C ? A---B + C. Then, the mean force does not always follow the simple lamda, but <Z^(-1/2)*lambda> / <Z^(-1/2)>. 
> 
> Comparatively, for VASP users, because the LBLUEOUT tag supports the whole blue moon ensemble correction, we just need to follow its official steps with TI. But for cp2k users, the strict blue moon ensemble correction should be done yourself as suggested by Prof. Hutter. 
> 
> I don't know if developers will attempt to add the corrections to some simple CV definitions for blue moon ensemble.
> 
> And for the slow growth, in terms of cAIMD (not the slow growth in metadynamics of cp2k), maybe the tag in &CONSTRAINT/&COLLECTIVE as of TARGET_GROWTH states for this function. 
> 
> So, here, I attach one article with the correction formula for these two conditions, single distance and gap of two distances.
> 
> <1.jpg>
> <2.jpg>
> <3.jpg>
> 
> Best regards,
> Xuan
> 
> 
> -- 
> 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 cp2k+unsubscribe at googlegroups.com <mailto:cp2k+unsubscribe at googlegroups.com>.
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> <3.jpg><2.jpg><1.jpg>

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From tkuehne at gmail.com  Thu Aug  6 16:08:32 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Thu, 6 Aug 2026 18:08:32 +0200
Subject: [CP2K-user] [CP2K:22375] CP2K for Geometry Optimization of
 Rare-Earth Systems
In-Reply-To: <2971e381-caca-4a2f-8c06-1b42d6768972n@googlegroups.com>
References: <2971e381-caca-4a2f-8c06-1b42d6768972n@googlegroups.com>
Message-ID: <924764C5-218F-42A7-9AF3-00409095B5D2@gmail.com>

Dear Rubee,

yes, CP2K can in principle be used for geometry optimization of a
rare-earth-containing molecule on a surface, including spin-polarized DFT+U.
A system containing 500 to 1500 atoms can be feasible with the GPW method,
a semilocal functional, suitable pseudopotentials, and sufficient parallel
computing resources.

However, the presence of a rare-earth element makes the electronic-structure
setup more important than the geometry optimizer itself.

For every element you need a mutually compatible basis set and
pseudopotential. In particular, verify which rare-earth electrons are included
in the valence of the selected pseudopotential and whether this is appropriate
for the oxidation state, bonding, and magnetic properties of interest. Do not
select a potential only because its element symbol is available.

DFT+U is activated in the KIND section. For a localized f shell the angular
momentum is L=3, for example:

  &KIND Ln
    ELEMENT Ln
    BASIS_SET ...
    POTENTIAL ...
    &DFT_PLUS_U
      L 3
      U_MINUS_J [eV] ...
    &END DFT_PLUS_U
  &END KIND

Here `Ln`, the basis, the potential, and especially U_MINUS_J must be replaced
by values appropriate to the actual element and method. The U value is not a
universal atomic constant. It depends on the pseudopotential, basis,
functional, oxidation state, and target property, and should be justified or
computed for the intended system.

The calculation should normally be spin polarized. You should test the
multiplicity, initial atomic magnetizations, and possibly different initial
occupations of the localized shell. Rare-earth DFT+U calculations can converge
to different metastable occupation patterns, so SCF convergence alone does
not demonstrate that the physically relevant electronic state has been
obtained.

If spin-orbit coupling is important for the selected element or observable,
DFT+U by itself does not replace it. The Hamiltonian used for the structural
and STM calculations should be chosen consistently with the required physical
accuracy.

For a system of this size, I recommend first validating the setup on a smaller
model:

1. converge the basis sets, cutoffs, and pseudopotential;
2. compare relevant spin and DFT+U occupation states;
3. determine an appropriate U value;
4. check the slab thickness, vacuum, and lateral cell;
5. test whether Gamma-point sampling is sufficient;
6. only then scale to the complete 500-1500 atom system.

The subsequent STM calculation is also possible in principle, but CP2K's
current STM print section has important limitations. It uses a
Tersoff-Hamann-type post-processing of the Kohn-Sham states, is currently
implemented only for Gamma-point calculations, and sums the alpha- and
beta-spin contributions into one cube. Positive-bias images additionally
require enough unoccupied states through NLUMO.

A large real-space surface supercell may justify Gamma-point sampling, but
this must be checked against a smaller k-point-converged model. If explicit
k-point sampling is required for the electronic structure, CP2K's current STM
printer cannot directly generate the corresponding STM cubes.

Therefore, CP2K is a suitable candidate, but the answer depends on the actual
rare-earth element, pseudopotential, oxidation and spin state, functional,
U value, surface, and available hardware. Providing these details would make
it possible to recommend a more specific setup.

Best regards,
Thomas

> Am 06.08.2026 um 16:34 schrieb Rubee Soni <rubee1702 at gmail.com>:
> 
> Dear All,
> 
> Can we use CP2K for the geometry optimization of a system containing a rare-earth atom? I would like to optimize the geometry of a molecule containing one rare-earth element adsorbed on a surface. The calculations would need to include DFT+U to properly describe the highly localized electrons of the rare-earth atom.
> 
> The systems I am interested in range from approximately 500 to 1500 atoms. In addition to geometry optimization, I am also planning to perform STM simulations of these systems. Would CP2K be suitable for carrying out both the geometry optimization and subsequent STM simulations for systems of this size?
> 
> Thank you.
> 
> Best,
> 
> Rubee
> 
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
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From tkuehne at gmail.com  Thu Aug  6 16:15:46 2026
From: tkuehne at gmail.com (=?utf-8?Q?Thomas_K=C3=BChne?=)
Date: Thu, 6 Aug 2026 18:15:46 +0200
Subject: [CP2K-user] [CP2K:22376] STM simulation shows image only at
 higher isovalue
In-Reply-To: <6e830ca5-612f-4e71-ad80-755c5f439575n@googlegroups.com>
References: <6e830ca5-612f-4e71-ad80-755c5f439575n@googlegroups.com>
Message-ID: <EC3BAC66-0EAD-4237-94FD-08EA934EB29C@gmail.com>

Dear Rubee,

the absolute isovalue of an STM cube should generally not be compared directly
between CP2K and Quantum ESPRESSO.

CP2K writes a three-dimensional, integrated-LDOS-like quantity obtained by
summing the orbital densities in the selected bias window. Within the
Tersoff-Hamann approximation this quantity is proportional to a tunneling
signal, but it is not a universally normalized or calibrated tunneling
current. The numerical values can therefore differ between programs even when
the qualitative image is similar.

There is also a simple visualization issue to check: an isosurface exists only
when the requested value lies between the minimum and maximum values present
in the displayed part of the cube. If an isovalue is outside that range, a
visualization program may show no surface. Please inspect the actual minimum
and maximum cube values before selecting the contour.

For a meaningful comparison, please check that both calculations use the same:

- sample-bias sign and magnitude;
- Fermi or reference-energy alignment;
- occupied or unoccupied energy window;
- spin state, charge, occupations, and smearing;
- geometry, cell, vacuum width, and lateral periodicity;
- spatial region and tip height used to extract the image.

In CP2K, negative BIAS values sum occupied states between EF+BIAS and EF,
whereas positive values sum unoccupied states between EF and EF+BIAS.

For positive bias, enough unoccupied orbitals must be available. Set NLUMO in
the STM print section and check the output for

  Using a total of ... states

and for warnings that EFermi+bias lies above the highest computed unoccupied
orbital. Increase NLUMO until the requested window is fully represented and
the cube is converged.

There are two additional CP2K-specific limitations:

1. The current STM implementation is Gamma-point only. If an explicit k-point
   calculation is active, CP2K warns that STM is not implemented and does not
   generate the corresponding STM cube.

2. For spin-polarized calculations, the alpha- and beta-spin contributions are
   added to the same cube. CP2K does not currently produce separate
   spin-resolved STM cubes.

Because CP2K uses atom-centered Gaussian basis functions, the basis-set tails
in the vacuum region can also affect the decay of the signal. The basis set,
plane-wave cutoff, relative cutoff, vacuum width, and grid stride should
therefore be converged for the intended tip height.

The most robust comparison is a constant-height map at the same physical
height or a consistently defined constant-current surface. Matching the raw
numerical isovalue between different electronic-structure programs is usually
not meaningful.

If the problem remains, please provide the CP2K input, the relevant STM section
of the output, the cube header, and the minimum and maximum cube values.

I have opened a documentation pull request covering these points:
  https://github.com/cp2k/cp2k/pull/5690

It explains the STM bias windows, occupations, NLUMO and REF_ENERGY, provides
a minimal input example, describes constant-height and constant-current
post-processing, and documents the Gamma-point-only and spin-summed
limitations.

Best regards,
Thomas

> Am 04.09.2025 um 16:04 schrieb Rubee Soni <rubee1702 at gmail.com>:
> 
> Dear users,
> 
> I am a beginner CP2K user and I am trying to perform STM image simulations for a molecule adsorbed on a metal surface. I used the geometry optimized with Quantum ESPRESSO.  and I have prepared my input by taking reference from the STM tutorial provided on the CP2K website.
> 
> The issue is that using CP2K, the STM image only appears at relatively high isovalue (around 1E-03), while at lower isovalues (e.g., 1E-05) no image is visible. Quantum ESPRESSO produces an STM image even at much lower isovalue (around 1E-06). What could be the reason for this difference?
> 
> Thank you
> 
> Best Regards,
> Rubee
> 
> -- 
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From helbert2a at gmail.com  Thu Aug  6 20:20:40 2026
From: helbert2a at gmail.com (Edwin Helbert Aponte Angarita)
Date: Thu, 6 Aug 2026 21:20:40 +0100
Subject: [CP2K-user] [CP2K:22377] Re: Unable to run CP2K 2026.2 on
 computer cluster
In-Reply-To: <824d2fb4-646e-4bb3-98d7-fa77df9e3decn@googlegroups.com>
References: <323eb2d6-94ca-4b1a-ab06-b5044ece80f9@gmail.com>
 <824d2fb4-646e-4bb3-98d7-fa77df9e3decn@googlegroups.com>
Message-ID: <57c3115c-adfc-4fb3-a681-ad40e6190dc6@gmail.com>

Dear All,

Thank your Frederick for your reply. Sorry for my late reply.

Forcing SLURM to allocate a number of CPUs per node solved the issue. 
The minimum number of required CPUs per node seems to depends on the 
molecule being simulated.

This was not necessary with CP2K 2024.3 though.

Kind regards,
Edwin.

On 8/2/26 11:27 AM, Frederick Stein wrote:
> Dear Edwin,
> You may
> - switch from RUN_TYPE MD to RUN_TYPE ENERGY_FORCE (or even ENERGY) to 
> ensure that the base calculation can be run at all and all relevant 
> parameters are converged (EPS_SCF)
> - omit the `-o <OUTPUT_FILE>` part in the command to run CP2k to 
> redirect the output to standard output
> Best,
> Frederick
> 
> Edwin Helbert Aponte Angarita schrieb am Freitag, 31. Juli 2026 um 
> 22:21:37 UTC+2:
> 
>     Dear All,
> 
>     The computer cluster of my university uses SLURM as workload manager.
>     For parallel runs, it imposes a memory usage limit per task (4GB by
>     default). I am trying to run a simulation using the attached input
>     files
>     but the workload manager kills the simulation before it can even write
>     an output file, I suppose because one of the mpi tasks (possibly the
>     master) is using much more memory than the others (and that is allowed)
>     at the beginning. SLURM is giving me the following error:
> 
>     The task which had the largest memory consumption differs by 260.42%
>     from the average task max memory consumption
> 
>     I have tried adding TRACE and TRACE_MASTER but as I said, cp2k.psmp is
>     killed before it writes an output file.
> 
>     This simulation runs fine using CP2K 2024.3 on the same cluster.
> 
>     I would greatly appreciate your help.
> 
>     Kind regards,
>     Edwin.
> 
> -- 
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> an email to cp2k+unsubscribe at googlegroups.com 
> <mailto:cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit https://groups.google.com/d/msgid/ 
> cp2k/824d2fb4-646e-4bb3-98d7-fa77df9e3decn%40googlegroups.com <https:// 
> groups.google.com/d/msgid/cp2k/824d2fb4-646e-4bb3-98d7- 
> fa77df9e3decn%40googlegroups.com?utm_medium=email&utm_source=footer>.

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From f.stein at hzdr.de  Fri Aug  7 13:01:18 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Fri, 7 Aug 2026 06:01:18 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22379] Re: Error in BS calculations with HSE06
 functional: required libint was not linked with CP2K
In-Reply-To: <77768645-4ea1-49cd-9704-b20e68efcc96n@googlegroups.com>
References: <2cb4e110-96bd-4bd6-a1c7-2f0083295df9n@googlegroups.com>
 <a4efebd6-ef1e-4af7-9e2c-51afaba94efdn@googlegroups.com>
 <77768645-4ea1-49cd-9704-b20e68efcc96n@googlegroups.com>
Message-ID: <3151ec68-7553-4e34-92c1-4d6457280aabn@googlegroups.com>

Hi Weiyi,
Something seems off. Have you run both calculations with exactly the same 
executable? Can you show both output files? This kind of behavior (runs 
smoothly without restart file and fails with missing libraries with the 
given error message with restart file) cannot happen because CP2K needs to 
call Libint in both cases and both code required for this behavior paths 
exclude each other for the same executable. It must have been two different 
executables (conditional compilation).
I have just tried with a current development version to restart a HF 
calculation (tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp) from the 
corresponding PBE calculation and was successful. Can you try that?
Best,
Frederick

Megaa M schrieb am Donnerstag, 6. August 2026 um 07:51:51 UTC+2:

> Hi Frederick,
>
> It seems that the admin team has done the regression test during the 
> installation of the package. They excuted:
> make ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 4 
> --ompthreads 1 --maxtasks 4 --timeout 900\" make 
> ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 2 
> --ompthreads 1 --maxtasks 4 --timeout 900\"
>
> Just wondering that do you have any advise for that?
>
> Many thanks !
>
> Cheers,
> Weiyi
>
> ?2026?8?5???? UTC+10 19:22:49<Frederick Stein> ???
>
>> Dear Weiyi,
>> I am not quite sure. Officially, CP2K supported Libint version 2.6.0 at 
>> that time. It is also not clear why the calculation should fail with 
>> restart file but not without because the libint wrapper should be called in 
>> both cases. Have you or your admin team the regression test suite after 
>> compilation?
>> Best,
>> Frederick
>>
>> Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2:
>>
>>> Dear Community,
>>>
>>> I'm trying to calculate the band structure of a cubic bulk material 
>>> using the HSE06 hybrid functional with CP2K 2025.2.
>>>
>>> With relaxed structure, I first performed a PBE energy calculation with 
>>> k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. I 
>>> then attempted to use this file as the initial wavefunction guess for the 
>>> HSE06 calculation.
>>>
>>> However, when the HSE06 calculation reads the ENERGY-PBE.kp file and 
>>> tries to run, CP2K terminates with the following error:
>>>
>>> "This CP2K executable has not been linked against the required library 
>>> libint."
>>>
>>> The complete output is attached as cp2k_out.txt.
>>>
>>> Interestingly, when I run the same HSE06 calculation without reading the 
>>> PBE wavefunction file, the calculation starts successfully. However, 
>>> convergence is much slower and the calculation requires substantially more 
>>> computational time.
>>>
>>> I contacted the staff responsible for the HPC system, but they were 
>>> unable to determine the cause of the error. They provided details of the 
>>> installed CP2K and Libint configurations, which are attached as 
>>> "cp2k_2025.2_libint.txt". Based on the available information, it seems that 
>>> the hfx related libint appears to absent (Tho the HSE06 calculation without 
>>> reading PBE.kp file can still run).
>>>
>>> Can you please advise whether this problem may be related to the CP2K 
>>> compilation, the compatibility of the PBE wavefunction file with the HSE06 
>>> calculation, or a particular input setting? Is there anything wrong during 
>>> the installation? Did they miss some files that were supposed to be 
>>> downloaded? If yes, is there any way for them to get the files?
>>>
>>> Much appreciate for any guidance on this.
>>>
>>> Kind regards,
>>> Weiyi 
>>>
>>

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From yvjoshi at gmail.com  Fri Aug  7 14:33:37 2026
From: yvjoshi at gmail.com (Yogesh J)
Date: Fri, 7 Aug 2026 10:33:37 -0400
Subject: [CP2K-user] [CP2K:22379] MgCl2 Cell Optimization
Message-ID: <CALCaHU6wY+8gj5+psOwOtgtHk1QowbUSrUa3khhSYLb4=xYUhA@mail.gmail.com>

I am new to cp2k and planning to use it due to its speed. I am trying to
optimize MgCl2 bulk structure. For some reason, Mg assumes planner
coordination upon optimization. I have played with different basis sets,
potentials, symmetry .. but nothing it helping. Please find the inputs and
optimized structure here.

Thanks for your help,
Yogesh

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From marci.akira at gmail.com  Fri Aug  7 15:25:20 2026
From: marci.akira at gmail.com (Marcella Iannuzzi)
Date: Fri, 7 Aug 2026 08:25:20 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22381] Re: MgCl2 Cell Optimization
In-Reply-To: <CALCaHU6wY+8gj5+psOwOtgtHk1QowbUSrUa3khhSYLb4=xYUhA@mail.gmail.com>
References: <CALCaHU6wY+8gj5+psOwOtgtHk1QowbUSrUa3khhSYLb4=xYUhA@mail.gmail.com>
Message-ID: <f88d85fc-1bd2-4f41-9be6-1fa8b471b3e3n@googlegroups.com>

Have a look at  this conversation:
https://groups.google.com/g/cp2k/c/bF5vahKV7mU/m/Z7J2ZzjXBAAJ

Regards
Marcella

On Friday, August 7, 2026 at 4:34:36?PM UTC+2 yvj... at gmail.com wrote:

> I am new to cp2k and planning to use it due to its speed. I am trying to 
> optimize MgCl2 bulk structure. For some reason, Mg assumes planner 
> coordination upon optimization. I have played with different basis sets, 
> potentials, symmetry .. but nothing it helping. Please find the inputs and 
> optimized structure here.
>
> Thanks for your help,
> Yogesh
>

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From chriszwy0022 at gmail.com  Mon Aug 10 03:48:32 2026
From: chriszwy0022 at gmail.com (Megaa M)
Date: Sun, 9 Aug 2026 20:48:32 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22382] Re: Error in BS calculations with HSE06
 functional: required libint was not linked with CP2K
In-Reply-To: <3151ec68-7553-4e34-92c1-4d6457280aabn@googlegroups.com>
References: <2cb4e110-96bd-4bd6-a1c7-2f0083295df9n@googlegroups.com>
 <a4efebd6-ef1e-4af7-9e2c-51afaba94efdn@googlegroups.com>
 <77768645-4ea1-49cd-9704-b20e68efcc96n@googlegroups.com>
 <3151ec68-7553-4e34-92c1-4d6457280aabn@googlegroups.com>
Message-ID: <77435b3c-dcff-472b-a5fe-a8607754d1ccn@googlegroups.com>

Hi Frederick

Thank you for the advice.
I tried to run the regtest as you suggested, it runs successfully. I 
checked my input scripts and I guess the error showed up was because I used 
different basis sets in the PBE and HSE06 input scipts.

Then I changed the basis set used in the PBE calculation, make it aligns 
with the HSE06 script. However, at this time it gave me errors like 
"CPASSERT failed". I've uploaded the log files in the attachment. Please 
have a look.

Just wondering that do you have any idea about this error?

I reckon this happened was probably because I added the auxiliary basis set 
ADMM in the HSE06 basis set. So I deleted the ADMM basis set and then it 
returned some errors like "AUX_FIT basis set is not defined." I guess to do 
this calculation, the ADMM basis set is compulsory. 

Please let me know how you feel.

Cheers,
Weiyi
?2026?8?7???? UTC+10 23:01:18<Frederick Stein> ???

> Hi Weiyi,
> Something seems off. Have you run both calculations with exactly the same 
> executable? Can you show both output files? This kind of behavior (runs 
> smoothly without restart file and fails with missing libraries with the 
> given error message with restart file) cannot happen because CP2K needs to 
> call Libint in both cases and both code required for this behavior paths 
> exclude each other for the same executable. It must have been two different 
> executables (conditional compilation).
> I have just tried with a current development version to restart a HF 
> calculation (tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp) from the 
> corresponding PBE calculation and was successful. Can you try that?
> Best,
> Frederick
>
> Megaa M schrieb am Donnerstag, 6. August 2026 um 07:51:51 UTC+2:
>
>> Hi Frederick,
>>
>> It seems that the admin team has done the regression test during the 
>> installation of the package. They excuted:
>> make ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 
>> 4 --ompthreads 1 --maxtasks 4 --timeout 900\" make 
>> ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 2 
>> --ompthreads 1 --maxtasks 4 --timeout 900\"
>>
>> Just wondering that do you have any advise for that?
>>
>> Many thanks !
>>
>> Cheers,
>> Weiyi
>>
>> ?2026?8?5???? UTC+10 19:22:49<Frederick Stein> ???
>>
>>> Dear Weiyi,
>>> I am not quite sure. Officially, CP2K supported Libint version 2.6.0 at 
>>> that time. It is also not clear why the calculation should fail with 
>>> restart file but not without because the libint wrapper should be called in 
>>> both cases. Have you or your admin team the regression test suite after 
>>> compilation?
>>> Best,
>>> Frederick
>>>
>>> Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2:
>>>
>>>> Dear Community,
>>>>
>>>> I'm trying to calculate the band structure of a cubic bulk material 
>>>> using the HSE06 hybrid functional with CP2K 2025.2.
>>>>
>>>> With relaxed structure, I first performed a PBE energy calculation with 
>>>> k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. I 
>>>> then attempted to use this file as the initial wavefunction guess for the 
>>>> HSE06 calculation.
>>>>
>>>> However, when the HSE06 calculation reads the ENERGY-PBE.kp file and 
>>>> tries to run, CP2K terminates with the following error:
>>>>
>>>> "This CP2K executable has not been linked against the required library 
>>>> libint."
>>>>
>>>> The complete output is attached as cp2k_out.txt.
>>>>
>>>> Interestingly, when I run the same HSE06 calculation without reading 
>>>> the PBE wavefunction file, the calculation starts successfully. However, 
>>>> convergence is much slower and the calculation requires substantially more 
>>>> computational time.
>>>>
>>>> I contacted the staff responsible for the HPC system, but they were 
>>>> unable to determine the cause of the error. They provided details of the 
>>>> installed CP2K and Libint configurations, which are attached as 
>>>> "cp2k_2025.2_libint.txt". Based on the available information, it seems that 
>>>> the hfx related libint appears to absent (Tho the HSE06 calculation without 
>>>> reading PBE.kp file can still run).
>>>>
>>>> Can you please advise whether this problem may be related to the CP2K 
>>>> compilation, the compatibility of the PBE wavefunction file with the HSE06 
>>>> calculation, or a particular input setting? Is there anything wrong during 
>>>> the installation? Did they miss some files that were supposed to be 
>>>> downloaded? If yes, is there any way for them to get the files?
>>>>
>>>> Much appreciate for any guidance on this.
>>>>
>>>> Kind regards,
>>>> Weiyi 
>>>>
>>>

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 DBCSR| CPU Multiplication driver                                           BLAS (U)
 DBCSR| Multrec recursion limit                                              512 (U)
 DBCSR| Multiplication stack size                                           1000 (D)
 DBCSR| Maximum elements for images                                    UNLIMITED (U)
 DBCSR| Multiplicative factor virtual images                                   1 (U)
 DBCSR| Use multiplication densification                                       T (D)
 DBCSR| Multiplication size stacks                                             3 (U)
 DBCSR| Use memory pool for CPU allocation                                     F (U)
 DBCSR| Number of 3D layers                                               SINGLE (U)
 DBCSR| Use MPI memory allocation                                              F (U)
 DBCSR| Use RMA algorithm                                                      F (U)
 DBCSR| Use Communication thread                                               T (U)
 DBCSR| Communication thread load                                             87 (D)
 DBCSR| MPI: My process id                                                     0
 DBCSR| MPI: Number of processes                                             240
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00 (U)


  **** **** ******  **  PROGRAM STARTED AT               2026-08-10 13:21:27.011
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-0991.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                wz3780
 ***** **    ** ** **   PROGRAM PROCESS ID                                913585
  **** **  *******  **  PROGRAM STARTED IN /scratch/rs84/wz3780/Bi2CuO4/STEP3_EN
                                           ERcal_HSE06

 CP2K| version string:                                       CP2K version 2025.2
 CP2K| source code revision number:                                  git:3158929
 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 deepmd 
 CP2K|            max_contr=4 plumed2 has_ieee_exceptions mkl
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Thu Jul  2 10:37:30 AEST 2026
 CP2K| Program compiled on                     gadi-cpu-clx-1052.gadi.nci.org.au
 CP2K| Program compiled for                                 Linux-x86-64-gnu-nci
 CP2K| Data directory path                                /apps/cp2k/2025.2/data
 CP2K| Input file name                                               ENERcal.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                    BASIS_MOLOPT_UZH
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                    BANDcal
 GLOBAL| Run type                                                         ENERGY
 GLOBAL| FFT library                                                       FFTW3
 GLOBAL| Diagonalization library                                            ELPA
 GLOBAL| Cholesky decomposition library                                ScaLAPACK
 GLOBAL| DGEMM library                                                      BLAS
 GLOBAL| Minimum number of eigenvectors for ELPA usage                        16
 GLOBAL| Orthonormality check for eigenvectors                          DISABLED
 GLOBAL| Matrix multiplication library                                 ScaLAPACK
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Grid backend                                                       AUTO
 GLOBAL| Global print level                                                  LOW
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                           240
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE)                    default
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            197718532     197718532     197718636     197718603
 MEMORY| MemFree             165439068     149581880     165439068     161126815
 MEMORY| Buffers                     4             4          3148           700
 MEMORY| Cached                6132504       5814856      18763476       8935686
 MEMORY| Slab                  2904732       2904732       6060132       4329716
 MEMORY| SReclaimable           315768        315768       1181112        590781
 MEMORY| MemLikelyFree       171887344     169438108     171887344     170653983


 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 *** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available ***


 *******************************************************************************
 *******************************************************************************
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 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2025)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   3
                             - Atoms:                                         28
                             - Shell sets:                                    28
                             - Shells:                                       208
                             - Primitive Cartesian functions:                144
                             - Cartesian basis functions:                    592
                             - Spherical basis functions:                    544

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      4

  AUX_FIT ADMM-Basis: 
  Total number of            - Shell sets:                                   144
                             - Shells:                                       144
                             - Primitive Cartesian functions:                204
                             - Cartesian basis functions:                    444
                             - Spherical basis functions:                    400
                               Maximum angular momentum                        3


 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                             128
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                             0.000000
                        added MOs                                       454    0
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/  
 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 *
 *******************************************************************************
 *   ___                              CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
 / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K
            2 qs_energies
            1 CP2K
                                                                    *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \  
 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K
                                                                    *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/  
 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K
                           CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        
 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
*
 *  O/|                                                                        *
 * * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K
 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 


 *******************************************************************************
 *   ___                                                                       *
            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 * * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K
            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |    
 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                                                                                         *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed
 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
*
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************

            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K
                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          mpiwrap/message_passing.F:4067 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 mp_irecv_dm3
            7 transfer_rs2pw_300
            6 transfer_rs2pw
            5 calculate_rho_core
            4 qs_env_update_s_mstruct
            3 qs_energies_init_hamiltonians
            2 qs_energies
            1 CP2K
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-------------- next part --------------
 DBCSR| CPU Multiplication driver                                           BLAS (U)
 DBCSR| Multrec recursion limit                                              512 (U)
 DBCSR| Multiplication stack size                                           1000 (D)
 DBCSR| Maximum elements for images                                    UNLIMITED (U)
 DBCSR| Multiplicative factor virtual images                                   1 (U)
 DBCSR| Use multiplication densification                                       T (D)
 DBCSR| Multiplication size stacks                                             3 (U)
 DBCSR| Use memory pool for CPU allocation                                     F (U)
 DBCSR| Number of 3D layers                                               SINGLE (U)
 DBCSR| Use MPI memory allocation                                              F (U)
 DBCSR| Use RMA algorithm                                                      F (U)
 DBCSR| Use Communication thread                                               T (U)
 DBCSR| Communication thread load                                             87 (D)
 DBCSR| MPI: My process id                                                     0
 DBCSR| MPI: Number of processes                                              96
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00 (U)


  **** **** ******  **  PROGRAM STARTED AT               2026-08-10 13:15:26.332
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-2236.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                wz3780
 ***** **    ** ** **   PROGRAM PROCESS ID                                801105
  **** **  *******  **  PROGRAM STARTED IN /scratch/rs84/wz3780/Bi2CuO4/STEP2_EN
                                           ERcal_PBE

 CP2K| version string:                                       CP2K version 2025.2
 CP2K| source code revision number:                                  git:3158929
 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 deepmd 
 CP2K|            max_contr=4 plumed2 has_ieee_exceptions mkl
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Thu Jul  2 10:37:30 AEST 2026
 CP2K| Program compiled on                     gadi-cpu-clx-1052.gadi.nci.org.au
 CP2K| Program compiled for                                 Linux-x86-64-gnu-nci
 CP2K| Data directory path                                /apps/cp2k/2025.2/data
 CP2K| Input file name                                               BANDcal.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                    BASIS_MOLOPT_UZH
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                    ENERcal
 GLOBAL| Run type                                                         ENERGY
 GLOBAL| FFT library                                                       FFTW3
 GLOBAL| Diagonalization library                                            ELPA
 GLOBAL| Cholesky decomposition library                                ScaLAPACK
 GLOBAL| DGEMM library                                                      BLAS
 GLOBAL| Minimum number of eigenvectors for ELPA usage                        16
 GLOBAL| Orthonormality check for eigenvectors                          DISABLED
 GLOBAL| Matrix multiplication library                                 ScaLAPACK
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Grid backend                                                       AUTO
 GLOBAL| Global print level                                                  LOW
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                            96
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE)                    default
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            197718636     197718636     197718656     197718646
 MEMORY| MemFree             118292912     118292912     159805168     139049040
 MEMORY| Buffers                     4             4           172            88
 MEMORY| Cached               47722284      11202972      47722284      29462628
 MEMORY| Slab                  8467404       3410620       8467404       5939012
 MEMORY| SReclaimable           495492        251676        495492        373584
 MEMORY| MemLikelyFree       166510692     166510692     171259988     168885340


 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 *** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available ***


 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
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 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
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 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2025)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   3
                             - Atoms:                                         28
                             - Shell sets:                                    28
                             - Shells:                                       208
                             - Primitive Cartesian functions:                144
                             - Cartesian basis functions:                    592
                             - Spherical basis functions:                    544

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      4


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             128
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                             0.000000
                        added MOs                                       454    0
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 Number of electrons:                                                        180
 Number of occupied orbitals:                                                 90
 Number of molecular orbitals:                                               544

 Number of orbital functions:                                                544
 Number of independent orbital functions:                                    544

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 NoMix/Diag. 0.40E+00    5.1     0.87476570      -492.8869945571 -4.93E+02
     2 Broy./Diag. 0.40E+00    5.3     0.83518554      -475.8585894495  1.70E+01
     3 Broy./Diag. 0.40E+00    5.2     0.21961515      -499.9210679291 -2.41E+01
     4 Broy./Diag. 0.40E+00    5.2     0.21673975      -494.6735811996  5.25E+00
     5 Broy./Diag. 0.40E+00    5.3     0.31923374      -496.1519413935 -1.48E+00
     6 Broy./Diag. 0.40E+00    5.3     0.40183419      -494.1018103831  2.05E+00
     7 Broy./Diag. 0.40E+00    5.3     0.20855729      -492.9485673045  1.15E+00
     8 Broy./Diag. 0.40E+00    5.4     0.03140784      -493.4345904537 -4.86E-01
     9 Broy./Diag. 0.40E+00    5.3     0.08234089      -493.1539518126  2.81E-01
    10 Broy./Diag. 0.40E+00    5.3     0.06889359      -493.0976021177  5.63E-02
    11 Broy./Diag. 0.40E+00    5.5     0.05156327      -493.0713722684  2.62E-02
    12 Broy./Diag. 0.40E+00    5.4     0.04262107      -493.0996991120 -2.83E-02
    13 Broy./Diag. 0.40E+00    5.3     0.00261591      -493.1172708592 -1.76E-02
    14 Broy./Diag. 0.40E+00    5.3     0.00049733      -493.1266174072 -9.35E-03
    15 Broy./Diag. 0.40E+00    5.3     0.00024300      -493.1338321406 -7.21E-03
    16 Broy./Diag. 0.40E+00    5.4     0.00034161      -493.1318136140  2.02E-03
    17 Broy./Diag. 0.40E+00    5.4     0.00039845      -493.1324870341 -6.73E-04
    18 Broy./Diag. 0.40E+00    5.3     0.00018107      -493.1327924351 -3.05E-04
    19 Broy./Diag. 0.40E+00    5.4     0.00009400      -493.1326095668  1.83E-04
    20 Broy./Diag. 0.40E+00    5.5     0.00006537      -493.1325282963  8.13E-05
    21 Broy./Diag. 0.40E+00    5.4     0.00003116      -493.1325447688 -1.65E-05
    22 Broy./Diag. 0.40E+00    5.4     0.00000454      -493.1325573759 -1.26E-05

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -179.9999999932        0.0000000068
  Core density on regular grids:              179.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000044
  Total charge density g-space grids:           0.0000000044

  Overlap energy of the core charge distribution:               0.00000010853752
  Self energy of the core charge distribution:              -1015.28488274864787
  Core Hamiltonian energy:                                    293.98944616759991
  Hartree energy:                                             326.05863002000797
  Exchange-correlation energy:                                -97.89411501045829
  Electronic entropic energy:                                  -0.00163591489394
  Fermi energy:                                                 0.20105170713052

  Total energy:                                              -493.13255737587554

 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree]           -493.132557375875535

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         0.000000E+00       0.0%      0.0%      0.0%
 flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                  0       0.0%      0.0%      0.0%
 number of processed stacks                     0       0.0%      0.0%      0.0%
 average stack size                                     0.0       0.0       0.0
 marketing flops                     0.000000E+00
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                1                     12.
 MP_Allreduce           19                     21.
 MP_Alltoall        295704                  47846.
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBM STATISTICS                               -
 -                                                                             -
 -------------------------------------------------------------------------------
    M  x    N  x    K                                          COUNT     PERCENT
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                GRID STATISTICS                              -
 -                                                                             -
 -------------------------------------------------------------------------------
 LP    KERNEL             BACKEND                              COUNT     PERCENT
 4     collocate general  CPU                                 784300      31.31%
 4     integrate general  CPU                                 750200      29.95%
 5     collocate general  CPU                                 423200      16.89%
 5     integrate general  CPU                                 404800      16.16%
 6     collocate general  CPU                                  72864       2.91%
 6     integrate general  CPU                                  69696       2.78%
 0     collocate general  CPU                                     28       0.00%
 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                                 948

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                5
 MP_Bcast           128424                   7750.
 MP_Allreduce        10221                   1548.
 MP_Sync                94
 MP_Alltoall           494                5587003.
 MP_SendRecv          8835                  57051.
 MP_ISendRecv         8360                  55584.
 MP_Wait             97550
 MP_comm_split           2
 MP_ISend           148914                   4935.
 MP_IRecv           210681                   3504.
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 2025.2, the CP2K developers group (2025).
 CP2K is freely available from https://www.cp2k.org/ .
 
 T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. 
 Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. 
 Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. 
 Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. 
 Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. 
 Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, 
 J. VandeVondele, M. Krack, J. Hutter.
 J. Chem. Phys. 152, 194103 (2020).
 CP2K: An electronic structure and molecular dynamics software package - 
 Quickstep: Efficient and accurate electronic structure calculations.
 https://doi.org/10.1063/5.0007045

 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele.
 Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016).
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density 
 Functional Theory.
 https://doi.org/10.1002/9781118670712.ch8

 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele.
 WIREs Comput Mol Sci. 4, 15-25 (2014).
 CP2K: atomistic simulations of condensed matter systems.
 https://doi.org/10.1002/wcms.1159

 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter.
 Parallel Comput. 40, 47-58 (2014).
 Sparse matrix multiplication: The distributed block-compressed sparse row 
 library.
 https://doi.org/10.1016/j.parco.2014.03.012

 A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, 
 H. Bungartz, H. Lederer.
 J. Phys. Condens. Matter 26, 213201 (2014).
 The ELPA library: scalable parallel eigenvalue solutions for electronic 
 structure theory and computational science.
 https://doi.org/10.1088/0953-8984/26/21/213201

 J. VandeVondele, J. Hutter.
 J. Chem. Phys. 127, 114105 (2007).
 Gaussian basis sets for accurate calculations on molecular systems in gas and 
 condensed phases.
 https://doi.org/10.1063/1.2770708

 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter.
 Comput. Phys. Commun. 167, 103-128 (2005).
 QUICKSTEP: Fast and accurate density functional calculations using a mixed 
 Gaussian and plane waves approach.
 https://doi.org/10.1016/j.cpc.2004.12.014

 M. Krack.
 Theor. Chem. Acc. 114, 145-152 (2005).
 Pseudopotentials for H to Kr optimized for gradient-corrected 
 exchange-correlation functionals.
 https://doi.org/10.1007/s00214-005-0655-y

 M. Frigo, S. G. Johnson.
 Proc. IEEE 93, 216-231 (2005).
 The design and implementation of FFTW3.
 https://doi.org/10.1109/JPROC.2004.840301

 C. Hartwigsen, S. Goedecker, J. Hutter.
 Phys. Rev. B 58, 3641-3662 (1998).
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 https://doi.org/10.1103/PhysRevB.58.3641

 G. Lippert, J. Hutter, M. Parrinello.
 Mol. Phys. 92, 477-487 (1997).
 A hybrid Gaussian and plane wave density functional scheme.
 https://doi.org/10.1080/002689797170220

 S. Goedecker, M. Teter, J. Hutter.
 Phys. Rev. B 54, 1703-1710 (1996).
 Separable dual-space Gaussian pseudopotentials.
 https://doi.org/10.1103/PhysRevB.54.1703

 J. P. Perdew, K. Burke, M. Ernzerhof.
 Phys. Rev. Lett. 77, 3865-3868 (1996).
 Generalized gradient approximation made simple.
 https://doi.org/10.1103/PhysRevLett.77.3865


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.043  119.564  119.564
 qs_energies                          1  2.0    0.001    0.001  119.250  119.252
 scf_env_do_scf                       1  3.0    0.000    0.001  118.627  118.630
 scf_env_do_scf_inner_loop           22  4.0    0.004    0.005  118.627  118.629
 qs_scf_new_mos_kp                   22  5.0    0.000    0.000  107.013  108.992
 do_general_diag_kp                  22  6.0    0.071    0.084  107.013  108.992
 cp_cfm_geeig                       594  7.0    0.015    0.018   55.038   60.398
 cp_cfm_heevd                       594  8.0    0.002    0.002   41.496   46.544
 cp_cfm_heevd_base                  594  9.0   41.494   46.542   41.494   46.542
 mp_alltoall_i22                  50472  8.8   12.804   17.071   12.804   17.071
 dbcsr_desymmetrize_deep          28800  7.5    0.398    0.508   12.039   15.300
 copy_dbcsr_to_fm                 14544  7.0    0.122    0.140   11.567   12.362
 dbcsr_complete_redistribute      21672  8.3    0.780    0.981   11.420   11.972
 kpoint_density_matrices             22  7.0    0.037    0.046    9.820   10.259
 parallel_gemm_fm                  2376  8.0    0.004    0.005    9.763   10.204
 parallel_gemm_fm_gemm             2376  9.0    0.005    0.006    9.759   10.199
 cp_fm_gemm                        2376 10.0    9.754   10.195    9.754   10.195
 cp_cfm_triangular_multiply        1782  8.0    8.671    9.700    8.671    9.700
 kpoint_set_mo_occupation            22  7.0    2.293    2.381    7.633    9.663
 cp_fm_start_copy_general         21384  7.3    0.582    0.880    8.555    9.152
 kpoint_density_transform            22  7.0    0.020    0.023    7.773    8.285
 qs_ks_update_qs_env                 22  5.0    0.000    0.000    3.586    8.102
 rebuild_ks_matrix                   22  6.0    0.000    0.000    3.442    7.958
 qs_ks_build_kohn_sham_matrix        22  7.0    0.007    0.008    3.442    7.957
 mp_allgather_i                   42768  8.3    6.732    7.532    6.732    7.532
 mp_sum_dm3                          22  8.0    5.340    7.345    5.340    7.345
 sum_up_and_integrate                22  8.0    0.000    0.000    2.846    7.342
 integrate_v_rspace                  22  9.0    0.003    0.011    2.844    7.340
 qs_rho_update_rho_low               23  5.0    0.000    0.001    6.943    6.954
 calculate_rho_elec                  23  6.0    0.009    0.029    6.942    6.954
 grid_integrate_task_list            22 10.0    2.197    6.706    2.197    6.706
 density_rs2pw                       23  7.0    0.001    0.001    4.665    6.568
 transfer_rs2pw                      93  8.0    0.001    0.001    4.625    6.561
 transfer_rs2pw_300                  24  8.9    0.186    0.205    4.530    6.459
 mp_sendrecv_dv                    8835 10.0    4.401    6.337    4.401    6.337
 grid_collocate_task_list            23  7.0    2.261    6.300    2.261    6.300
 rskp_transform                    7128  7.0    1.349    4.268    1.349    4.268
 mp_cart_sub                      29093  9.0    3.950    3.965    3.950    3.965
 copy_fm_to_dbcsr                  7128  8.0    0.028    0.032    3.079    3.578
 mp_alltoall_d11v                151416  9.4    2.152    2.927    2.152    2.927
 cp_cfm_triangular_invert           594  8.0    2.629    2.855    2.629    2.855
 cp_cfm_cholesky_decompose          594  8.0    2.158    2.493    2.158    2.493
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 1
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2026-08-10 13:17:28.988
 ***** ** ***  *** **   PROGRAM RAN ON            gadi-cpu-clx-2236.gadi.nci.org
 **    ****   ******    PROGRAM RAN BY                                    wz3780
 ***** **    ** ** **   PROGRAM PROCESS ID                                801105
  **** **  *******  **  PROGRAM STOPPED IN /scratch/rs84/wz3780/Bi2CuO4/STEP2_EN
                                           ERcal_PBE

From f.stein at hzdr.de  Mon Aug 10 08:01:26 2026
From: f.stein at hzdr.de (Frederick Stein)
Date: Mon, 10 Aug 2026 01:01:26 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22383] Re: Error in BS calculations with HSE06
 functional: required libint was not linked with CP2K
In-Reply-To: <77435b3c-dcff-472b-a5fe-a8607754d1ccn@googlegroups.com>
References: <2cb4e110-96bd-4bd6-a1c7-2f0083295df9n@googlegroups.com>
 <a4efebd6-ef1e-4af7-9e2c-51afaba94efdn@googlegroups.com>
 <77768645-4ea1-49cd-9704-b20e68efcc96n@googlegroups.com>
 <3151ec68-7553-4e34-92c1-4d6457280aabn@googlegroups.com>
 <77435b3c-dcff-472b-a5fe-a8607754d1ccn@googlegroups.com>
Message-ID: <b50d4012-8a02-4733-a398-896641c75cf6n@googlegroups.com>

Dear Megaa,
This bug is known and was fixed in version 2026.1. So I recommend you to 
switch to version 2026.1 or 2026.2. If this is not possible, try a 
different number of MPI ranks or a different value for EPS_DEFAULT 
(see https://groups.google.com/g/cp2k/c/y_tap__2q4M/m/3LBtjlWdEQAJ?utm_medium=email&utm_source=footer).
Best,
Frederick

Megaa M schrieb am Montag, 10. August 2026 um 05:48:32 UTC+2:

> Hi Frederick
>
> Thank you for the advice.
> I tried to run the regtest as you suggested, it runs successfully. I 
> checked my input scripts and I guess the error showed up was because I used 
> different basis sets in the PBE and HSE06 input scipts.
>
> Then I changed the basis set used in the PBE calculation, make it aligns 
> with the HSE06 script. However, at this time it gave me errors like 
> "CPASSERT failed". I've uploaded the log files in the attachment. Please 
> have a look.
>
> Just wondering that do you have any idea about this error?
>
> I reckon this happened was probably because I added the auxiliary basis 
> set ADMM in the HSE06 basis set. So I deleted the ADMM basis set and then 
> it returned some errors like "AUX_FIT basis set is not defined." I guess 
> to do this calculation, the ADMM basis set is compulsory. 
>
> Please let me know how you feel.
>
> Cheers,
> Weiyi
> ?2026?8?7???? UTC+10 23:01:18<Frederick Stein> ???
>
>> Hi Weiyi,
>> Something seems off. Have you run both calculations with exactly the same 
>> executable? Can you show both output files? This kind of behavior (runs 
>> smoothly without restart file and fails with missing libraries with the 
>> given error message with restart file) cannot happen because CP2K needs to 
>> call Libint in both cases and both code required for this behavior paths 
>> exclude each other for the same executable. It must have been two different 
>> executables (conditional compilation).
>> I have just tried with a current development version to restart a HF 
>> calculation (tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp) from the 
>> corresponding PBE calculation and was successful. Can you try that?
>> Best,
>> Frederick
>>
>> Megaa M schrieb am Donnerstag, 6. August 2026 um 07:51:51 UTC+2:
>>
>>> Hi Frederick,
>>>
>>> It seems that the admin team has done the regression test during the 
>>> installation of the package. They excuted:
>>> make ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 
>>> 4 --ompthreads 1 --maxtasks 4 --timeout 900\" make 
>>> ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 2 
>>> --ompthreads 1 --maxtasks 4 --timeout 900\"
>>>
>>> Just wondering that do you have any advise for that?
>>>
>>> Many thanks !
>>>
>>> Cheers,
>>> Weiyi
>>>
>>> ?2026?8?5???? UTC+10 19:22:49<Frederick Stein> ???
>>>
>>>> Dear Weiyi,
>>>> I am not quite sure. Officially, CP2K supported Libint version 2.6.0 at 
>>>> that time. It is also not clear why the calculation should fail with 
>>>> restart file but not without because the libint wrapper should be called in 
>>>> both cases. Have you or your admin team the regression test suite after 
>>>> compilation?
>>>> Best,
>>>> Frederick
>>>>
>>>> Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2:
>>>>
>>>>> Dear Community,
>>>>>
>>>>> I'm trying to calculate the band structure of a cubic bulk material 
>>>>> using the HSE06 hybrid functional with CP2K 2025.2.
>>>>>
>>>>> With relaxed structure, I first performed a PBE energy calculation 
>>>>> with k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. 
>>>>> I then attempted to use this file as the initial wavefunction guess for the 
>>>>> HSE06 calculation.
>>>>>
>>>>> However, when the HSE06 calculation reads the ENERGY-PBE.kp file and 
>>>>> tries to run, CP2K terminates with the following error:
>>>>>
>>>>> "This CP2K executable has not been linked against the required library 
>>>>> libint."
>>>>>
>>>>> The complete output is attached as cp2k_out.txt.
>>>>>
>>>>> Interestingly, when I run the same HSE06 calculation without reading 
>>>>> the PBE wavefunction file, the calculation starts successfully. However, 
>>>>> convergence is much slower and the calculation requires substantially more 
>>>>> computational time.
>>>>>
>>>>> I contacted the staff responsible for the HPC system, but they were 
>>>>> unable to determine the cause of the error. They provided details of the 
>>>>> installed CP2K and Libint configurations, which are attached as 
>>>>> "cp2k_2025.2_libint.txt". Based on the available information, it seems that 
>>>>> the hfx related libint appears to absent (Tho the HSE06 calculation without 
>>>>> reading PBE.kp file can still run).
>>>>>
>>>>> Can you please advise whether this problem may be related to the CP2K 
>>>>> compilation, the compatibility of the PBE wavefunction file with the HSE06 
>>>>> calculation, or a particular input setting? Is there anything wrong during 
>>>>> the installation? Did they miss some files that were supposed to be 
>>>>> downloaded? If yes, is there any way for them to get the files?
>>>>>
>>>>> Much appreciate for any guidance on this.
>>>>>
>>>>> Kind regards,
>>>>> Weiyi 
>>>>>
>>>>

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From chriszwy0022 at gmail.com  Tue Aug 11 04:07:39 2026
From: chriszwy0022 at gmail.com (Megaa M)
Date: Mon, 10 Aug 2026 21:07:39 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22384] Re: Error in BS calculations with HSE06
 functional: required libint was not linked with CP2K
In-Reply-To: <b50d4012-8a02-4733-a398-896641c75cf6n@googlegroups.com>
References: <2cb4e110-96bd-4bd6-a1c7-2f0083295df9n@googlegroups.com>
 <a4efebd6-ef1e-4af7-9e2c-51afaba94efdn@googlegroups.com>
 <77768645-4ea1-49cd-9704-b20e68efcc96n@googlegroups.com>
 <3151ec68-7553-4e34-92c1-4d6457280aabn@googlegroups.com>
 <77435b3c-dcff-472b-a5fe-a8607754d1ccn@googlegroups.com>
 <b50d4012-8a02-4733-a398-896641c75cf6n@googlegroups.com>
Message-ID: <2d3558ec-6e89-44b2-a928-997a80718845n@googlegroups.com>

Hi Frederick,

Thank you for the advice. Will try on 2026 version then.

Cheers,
Weiyi

?2026?8?10???? UTC+10 18:01:26<Frederick Stein> ???

> Dear Megaa,
> This bug is known and was fixed in version 2026.1. So I recommend you to 
> switch to version 2026.1 or 2026.2. If this is not possible, try a 
> different number of MPI ranks or a different value for EPS_DEFAULT (see 
> https://groups.google.com/g/cp2k/c/y_tap__2q4M/m/3LBtjlWdEQAJ?utm_medium=email&utm_source=footer
> ).
> Best,
> Frederick
>
> Megaa M schrieb am Montag, 10. August 2026 um 05:48:32 UTC+2:
>
>> Hi Frederick
>>
>> Thank you for the advice.
>> I tried to run the regtest as you suggested, it runs successfully. I 
>> checked my input scripts and I guess the error showed up was because I used 
>> different basis sets in the PBE and HSE06 input scipts.
>>
>> Then I changed the basis set used in the PBE calculation, make it aligns 
>> with the HSE06 script. However, at this time it gave me errors like 
>> "CPASSERT failed". I've uploaded the log files in the attachment. Please 
>> have a look.
>>
>> Just wondering that do you have any idea about this error?
>>
>> I reckon this happened was probably because I added the auxiliary basis 
>> set ADMM in the HSE06 basis set. So I deleted the ADMM basis set and then 
>> it returned some errors like "AUX_FIT basis set is not defined." I guess 
>> to do this calculation, the ADMM basis set is compulsory. 
>>
>> Please let me know how you feel.
>>
>> Cheers,
>> Weiyi
>> ?2026?8?7???? UTC+10 23:01:18<Frederick Stein> ???
>>
>>> Hi Weiyi,
>>> Something seems off. Have you run both calculations with exactly the 
>>> same executable? Can you show both output files? This kind of behavior 
>>> (runs smoothly without restart file and fails with missing libraries with 
>>> the given error message with restart file) cannot happen because CP2K needs 
>>> to call Libint in both cases and both code required for this behavior paths 
>>> exclude each other for the same executable. It must have been two different 
>>> executables (conditional compilation).
>>> I have just tried with a current development version to restart a HF 
>>> calculation (tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp) from the 
>>> corresponding PBE calculation and was successful. Can you try that?
>>> Best,
>>> Frederick
>>>
>>> Megaa M schrieb am Donnerstag, 6. August 2026 um 07:51:51 UTC+2:
>>>
>>>> Hi Frederick,
>>>>
>>>> It seems that the admin team has done the regression test during the 
>>>> installation of the package. They excuted:
>>>> make ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 
>>>> 4 --ompthreads 1 --maxtasks 4 --timeout 900\" make 
>>>> ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 2 
>>>> --ompthreads 1 --maxtasks 4 --timeout 900\"
>>>>
>>>> Just wondering that do you have any advise for that?
>>>>
>>>> Many thanks !
>>>>
>>>> Cheers,
>>>> Weiyi
>>>>
>>>> ?2026?8?5???? UTC+10 19:22:49<Frederick Stein> ???
>>>>
>>>>> Dear Weiyi,
>>>>> I am not quite sure. Officially, CP2K supported Libint version 2.6.0 
>>>>> at that time. It is also not clear why the calculation should fail with 
>>>>> restart file but not without because the libint wrapper should be called in 
>>>>> both cases. Have you or your admin team the regression test suite after 
>>>>> compilation?
>>>>> Best,
>>>>> Frederick
>>>>>
>>>>> Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2:
>>>>>
>>>>>> Dear Community,
>>>>>>
>>>>>> I'm trying to calculate the band structure of a cubic bulk material 
>>>>>> using the HSE06 hybrid functional with CP2K 2025.2.
>>>>>>
>>>>>> With relaxed structure, I first performed a PBE energy calculation 
>>>>>> with k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. 
>>>>>> I then attempted to use this file as the initial wavefunction guess for the 
>>>>>> HSE06 calculation.
>>>>>>
>>>>>> However, when the HSE06 calculation reads the ENERGY-PBE.kp file and 
>>>>>> tries to run, CP2K terminates with the following error:
>>>>>>
>>>>>> "This CP2K executable has not been linked against the required 
>>>>>> library libint."
>>>>>>
>>>>>> The complete output is attached as cp2k_out.txt.
>>>>>>
>>>>>> Interestingly, when I run the same HSE06 calculation without reading 
>>>>>> the PBE wavefunction file, the calculation starts successfully. However, 
>>>>>> convergence is much slower and the calculation requires substantially more 
>>>>>> computational time.
>>>>>>
>>>>>> I contacted the staff responsible for the HPC system, but they were 
>>>>>> unable to determine the cause of the error. They provided details of the 
>>>>>> installed CP2K and Libint configurations, which are attached as 
>>>>>> "cp2k_2025.2_libint.txt". Based on the available information, it seems that 
>>>>>> the hfx related libint appears to absent (Tho the HSE06 calculation without 
>>>>>> reading PBE.kp file can still run).
>>>>>>
>>>>>> Can you please advise whether this problem may be related to the CP2K 
>>>>>> compilation, the compatibility of the PBE wavefunction file with the HSE06 
>>>>>> calculation, or a particular input setting? Is there anything wrong during 
>>>>>> the installation? Did they miss some files that were supposed to be 
>>>>>> downloaded? If yes, is there any way for them to get the files?
>>>>>>
>>>>>> Much appreciate for any guidance on this.
>>>>>>
>>>>>> Kind regards,
>>>>>> Weiyi 
>>>>>>
>>>>>

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From tkuehne at gmail.com  Tue Aug 11 16:55:27 2026
From: tkuehne at gmail.com (tkuehne)
Date: Tue, 11 Aug 2026 09:55:27 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22385] Re: How to fix NaN error and numerical
 derivative warning (0.100000E+31) in wtMetaD?
In-Reply-To: <3a87a47b-62a9-4d80-8e3c-23e655bc83d7n@googlegroups.com>
References: <3a87a47b-62a9-4d80-8e3c-23e655bc83d7n@googlegroups.com>
Message-ID: <437fa7d2-3d9d-46a0-ab4e-64d53fbd0742n@googlegroups.com>

Hi Qi,

I checked the attached input and output. The output was produced with CP2K 
2024.2. In that version, kind-based collective variables nested inside 
COMBINE_COLVAR were not post-processed correctly. Consequently, the 
KINDS_FROM/KINDS_TO atom lists of the first COORDINATION remained empty, 
its value became NaN, and the numerical derivative code subsequently 
reported its 1.0E30 error sentinel.

This was fixed in CP2K by PR #4128:
https://github.com/cp2k/cp2k/pull/4128

The fix is included in CP2K 2025.2 and newer releases, so the preferred 
solution is to upgrade CP2K.

As a workaround for CP2K 2024.2, replace the kind-based selection in the 
first nested COORDINATION by explicit atom indices:

  ATOMS_FROM 1
  ATOMS_TO   2

and remove KINDS_FROM/KINDS_TO there. In your input, atom 1 is Ge and atom 
2 is Cl; the second nested COORDINATION already uses explicit indices.

The attached energy file also shows that the MD itself continues for at 
least 50 steps; it is specifically the combined metadynamics CV that is NaN 
from step 0. I also verified that the existing upstream regression test for 
a nested kind-based COORDINATION inside COMBINE_COLVAR completes without 
NaNs on current CP2K.

Best regards,
Thomas
On Wednesday, May 27, 2026 at 4:11:30?PM UTC+2 Qi Zhang wrote:

> Hi CP2K users,
>
> I am running a Well-Tempered Metadynamics simulation, but it fails at the 
> very first step (0.00000000 ps) with NaN in the metadynLog file.
>
> Meanwhile, the stdout shows the following warning:
>
> *** WARNING in colvar_methods.F:4530 :: ASSERTION (cond) failed at line 
>  ***
> *** 4531           Error (0.100000E+31) in computing numerical          ***
> *** derivatives larger then(0.100000E-11) .                             ***
>
>   Here is how I defined my CV section (nesting two &COORDINATION blocks 
> under &COMBINE_COLVAR):
> &COLVAR
>          &COMBINE_COLVAR
>             &COLVAR
>                &COORDINATION
>                   KINDS_FROM  Ge
>                   KINDS_TO   Cl
>                   R_0 [angstrom]  2.80
>                   NN  12
>                   ND  24
>               &END COORDINATION
>            &END COLVAR
>            &COLVAR
>              &COORDINATION
>                 ATOMS_FROM  1
>                 ATOMS_TO   3 5 7 9
>                 R_0 [angstrom]  2.30
>                 NN  12
>                 ND  24
>               &END COORDINATION
>             &END COLVAR
>             FUNCTION  CV2-CV1
>             VARIABLES  CV1 CV2
>          &END COMBINE_COLVAR
>
>     &END COLVAR  
>
> Does anyone know what is causing this NaN and derivative error? How should 
> I modify my input file to fix this issue and get the simulation running 
> properly?
>
> I have attached my full input (.inp) and output (.out) files for your 
> reference.
>
> Thank you for your help!
>
> Best regards,
>
> Qi Zhang
>

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From tkuehne at gmail.com  Tue Aug 11 16:58:51 2026
From: tkuehne at gmail.com (tkuehne)
Date: Tue, 11 Aug 2026 09:58:51 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22386] Re: NEB RESTART.kp files not detected
In-Reply-To: <8da3f3d7-d54f-48de-a00d-84eb47e744e3n@googlegroups.com>
References: <8da3f3d7-d54f-48de-a00d-84eb47e744e3n@googlegroups.com>
Message-ID: <95e46f8c-8f16-49f6-bdbc-6a038b902c51n@googlegroups.com>

Dear Alex,

the restart files are valid. The warning is caused by the explicitly 
specified
WFN_RESTART_FILE_NAME.

During a BAND calculation, CP2K assigns a separate project name to every
replica. For example, with

  PROJECT projectname

the replica project names are projectname-BAND1, projectname-BAND2, and so 
on.
This is why CP2K writes

  projectname-BAND1-RESTART.kp
  projectname-BAND2-RESTART.kp
  projectname-BAND3-RESTART.kp
  ...

An explicitly specified

  WFN_RESTART_FILE_NAME projectname-RESTART.kp

is interpreted literally and is shared by all replicas. CP2K does not insert
the -BAND<N> part into an explicitly supplied filename. Since that literal
file does not exist in your case, CP2K falls back to an atomic guess.

To restart from the individual replica wavefunctions, keep the original
GLOBAL/PROJECT name, make sure that the BAND restart files are in the 
working
directory, and omit WFN_RESTART_FILE_NAME:

&FORCE_EVAL
  &DFT
    &SCF
      SCF_GUESS RESTART
    &END SCF
    ...
  &END DFT
  ...
&END FORCE_EVAL

CP2K will then select the appropriate file automatically for each replica:

  projectname-BAND<N>-RESTART.kp

For a Gamma-point calculation, the corresponding files have the .wfn
extension instead.

If you also want to continue the band coordinates and optimizer state, load
the global restart file separately, for example:

&EXT_RESTART
  RESTART_FILE_NAME projectname-1.restart
&END EXT_RESTART

These are two independent parts of the restart:

  EXT_RESTART        restores the band coordinates and optimizer state
  SCF_GUESS RESTART  restores the electronic wavefunction of each replica

I reproduced both cases with a CP2K 2026.2 development build: the explicit
base filename produces the warning you reported, whereas omitting
WFN_RESTART_FILE_NAME correctly uses the per-replica .kp files.

This behavior is now documented in:
https://github.com/cp2k/cp2k/pull/5710

Best regards,
Thomas
On Monday, June 8, 2026 at 5:32:33?PM UTC+2 Alex Espinoza wrote:

> Hello, 
>
> this is an old problem where I'm doing a NEB calculation for a V2O5 slab. 
> I'll get RESTART.kp files, but the program can't seem to find them. Or 
> maybe I'm inputting it wrong in the .inp file. Does anyone know the proper 
> format to consider RESTART.kp files into these band calculations? It's 
> frustrating always starting from scratch and using ATOMIC GUESS. 
>
> The error is shown below, cp2k version 2024.1:
>
> WARNING in qs_initial_guess.F:306 :: User requested to restart the    ***
>
>  *** wavefunction from the file named: projectname-RESTART.kp. This file 
> ***
>
>  *** does not exist. Please check the existence of the file or change      
> ***
>
>  *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation  
> ***
>
>  *** continues using ATOMIC GUESS.
>

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From tkuehne at gmail.com  Tue Aug 11 18:11:46 2026
From: tkuehne at gmail.com (tkuehne)
Date: Tue, 11 Aug 2026 11:11:46 -0700 (PDT)
Subject: [CP2K-user] [CP2K:22387] Re: Unable to print virtual MO energies
In-Reply-To: <d3aff559-68ff-4a63-b432-9e6b711e7d85n@googlegroups.com>
References: <25cca442-5d4a-4844-9c93-9ffc7b7f00a7n@googlegroups.com>
 <d3aff559-68ff-4a63-b432-9e6b711e7d85n@googlegroups.com>
Message-ID: <92829175-84a7-441b-bf90-b3ec43a5dfadn@googlegroups.com>

Dear Xing,

you were correct that ADDED_MOS was required by the CP2K development
version used for the output attached to your message.

This behavior has since changed. Starting with commit

https://github.com/cp2k/cp2k/commit/983a8784de08474e9a2886adc0c8e52bba168087

which is included in CP2K 2026.2, an explicit positive MO_INDEX_RANGE
automatically makes the requested orbitals available. Using -1 as the
last index requests all orbitals available in the AO basis.

I reran your attached input unchanged with a current CP2K 2026.2
development build. With

  MO_INDEX_RANGE 0 -1

and without ADDED_MOS, CP2K reported 4 occupied and 18 total molecular
orbitals at each of the 8 k-points.

If you need to use the older executable from your original calculation,
you can instead add

  ADDED_MOS -1

to request all available orbitals, or specify a positive number if only
that many additional virtual orbitals are required.

Regarding your question about ALGORITHM STANDARD: for this k-point
calculation, it does not diagonalize the Hamiltonian only in the
occupied-MO subspace. CP2K constructs the Kohn-Sham matrix H(k) and
overlap matrix S(k) in the atomic-orbital basis and solves

  H(k) C(k) = S(k) C(k) epsilon(k)

separately for every k-point and spin channel.

ADDED_MOS controls how many of the lowest eigenpairs are requested and
stored in addition to those needed for the occupied states. Depending on
the selected eigensolver backend, it may calculate only this requested
part of the spectrum, or calculate the full spectrum and retain the
requested part. At zero electronic temperature, the unoccupied orbitals
do not contribute to the density matrix.

DIAG_SUB_SCF is a separate optional inner SCF loop. It keeps the molecular
orbitals fixed while refining occupations and is not available with
k-points. For Gamma-point calculations, STANDARD can also switch to a
block-Jacobi pseudo-diagonalization sweep close to convergence.

The documentation clarification is available here:

https://github.com/cp2k/cp2k/pull/5712

Best regards,
Thomas
On Friday, March 20, 2026 at 6:41:05?AM UTC+1 Xing Zhang wrote:

> I figured out that I need to set ADDED_MOS. Then I'm curious about how the 
> standard diagonalization algorithm works in CP2K. Does it only diagonalize 
> in a subspace?
>
> On Wednesday, March 18, 2026 at 9:25:14?PM UTC-7 Xing Zhang wrote:
>
>> I was trying to print both occupied and unoccupied MO energies for an XTB 
>> calculation.
>> However, the output always only shows the occupied orbitals. I wonder if 
>> my input is incorrect. Please help. Thank you in advance.
>>
>> I have attached the input and output files.
>>
>

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