SCF convergence failure with skala-1.1 in CP2K

[V-Alizade]

I am using the SKALA functional in CP2K and facing SCF convergence errors for systems where PBE converges without issues. Could you please recommend settings or strategies to improve SCF convergence with SKALA?
I have attached the input and output files. If additional information is needed, please let me know.

water-dimer-skala.zip

[awvwgk]

The original input has RESTART variable set to TRUE and starts from the wfn file of the previous displacement (h2o-dimer-plus-dist-0.75-skala-energy-q1-1_0.wfn) , which seems to make the convergence with Skala-1.1 unstable. I rerun the calculation locally and could converge the calculation if I set the RESTART variable to FALSE.

Input and output used without restarting below.

Input

@SET RESTART              FALSE
@SET WFN_FILE             ./h2o-dimer-plus-dist-0.75-skala-energy-q1-1_0.wfn
@SET NAME                 h2o-dimer-plus-dist-1.00-skala-energy-q1
@SET XYZFILE              ./struc.xyz
@SET PW_CUTOFF            300
@SET PW_REL_CUTOFF        50
@SET SYS_CHARGE           1
@SET SYS_MULTIPLICITY     2
@SET SAVE_CUBE            FALSE
@SET CENTER_SYS           ON

&GLOBAL
  PROJECT ${NAME}
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    &QS
      METHOD GPW
      EPS_DEFAULT 1e-12
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 4
    &END QS
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    @IF ( ${RESTART} == TRUE )
        WFN_RESTART_FILE_NAME ${WFN_FILE}
    @ENDIF
    CHARGE ${SYS_CHARGE}
    MULTIPLICITY ${SYS_MULTIPLICITY}
    LSD
    &MGRID
      CUTOFF ${PW_CUTOFF}
      NGRIDS 5
      REL_CUTOFF ${PW_REL_CUTOFF}
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER WAVELET
    &END POISSON
    &SCF
      @IF ( ${RESTART} == TRUE )
        SCF_GUESS RESTART
      @ENDIF
      @IF ( ${RESTART} == FALSE )
        SCF_GUESS ATOMIC
      @ENDIF
      EPS_SCF 1e-06
      CHOLESKY INVERSE_DBCSR
      MAX_SCF 50
      &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_ALL
        ALGORITHM IRAC
      &END OT
      &OUTER_SCF ON
        EPS_SCF 1e-06
        MAX_SCF 5
      &END
      &PRINT
        &RESTART ON
          FILENAME ./${NAME}
          BACKUP_COPIES 2
          COMMON_ITERATION_LEVELS 1
          &EACH
            QS_SCF 0
          &END EACH
        &END RESTART
        &RESTART_HISTORY OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &GAUXC
          FUNCTIONAL PBE
          GRID FINE
          MODEL SKALA
          PRUNING_SCHEME ROBUST
        &END GAUXC
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &MULLIKEN ON
      &END MULLIKEN
      &LOWDIN ON
      &END LOWDIN
      @IF ( ${SAVE_CUBE} == TRUE )
        &E_DENSITY_CUBE ON
          STRIDE 1 1 1
        &END E_DENSITY_CUBE
      @ENDIF
    &END PRINT
  &END DFT
  &PRINT
    &FORCES OFF
    &END
    &GRID_INFORMATION
    &END
  &END
  &SUBSYS
    &CELL
      PERIODIC NONE
      ABC 40.0 40.0 40.0
    &END CELL
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME ${XYZFILE}
      &CENTER_COORDINATES ${CENTER_SYS}
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

Output

$ GAUXC_SKALA_MODEL=/opt/cp2k/gauxc-1.1-skala-cp2k-fixes/share/gauxc/onedft_models/skala-1.1.fun OMP_NUM_THREADS=8 cp2
k.psmp -i calc.inp 
 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                                             60 (D)
 DBCSR| MPI: My process id                                                     0
 DBCSR| MPI: Number of processes                                               1
 DBCSR| OMP: Current number of threads                                         8
 DBCSR| OMP: Max number of threads                                             8
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00 (U)


  **** **** ******  **  PROGRAM STARTED AT               2026-06-02 07:12:40.052
 ***** ** ***  *** **   PROGRAM STARTED ON                          bcdbdcc671a5
 **    ****   ******    PROGRAM STARTED BY                             codespace
 ***** **    ** ** **   PROGRAM PROCESS ID                                  8642
  **** **  *******  **  PROGRAM STARTED IN             /workspaces/cp2k/gh76

 CP2K| version string:                 CP2K version 2026.1 (Development Version)
 CP2K| source code revision number:                                   a6924a65fe
 CP2K| cp2kflags: omp libint fftw3 libxc gauxc gauxc_mpi gauxc_onedft gauxc_host
 CP2K|             parallel scalapack mpi_f08 xsmm spglib sirius libtorch hdf5
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                                   2026-05-26 11:25:23
 CP2K| Program compiled on                                                      
 CP2K| Program compiled for                                               x86_64
 CP2K| Data directory path                             /opt/cp2k/share/cp2k/data
 CP2K| Input file name                                                  calc.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                        ./struc.xyz
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                   h2o-dimer-plus-dist-1.00-skala-energy-q1
 GLOBAL| Run type                                                         ENERGY
 GLOBAL| FFT library                                                       FFTW3
 GLOBAL| Diagonalization library                                       ScaLAPACK
 GLOBAL| Cholesky decomposition library                                ScaLAPACK
 GLOBAL| DGEMM library                                                      BLAS
 GLOBAL| Direct generalized diagonalization requested                          F
 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                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of distributed systems (nodes)                                 1
 GLOBAL| Number of threads for this process                                    8
 GLOBAL| This output is from process                                           0
 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE)                    default
 GLOBAL| CPU model name                          AMD EPYC 7763 64-Core Processor
 GLOBAL| CPUID                                                              1002

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             65847072      65847072      65847072      65847072
 MEMORY| MemFree              36488504      36488504      36488504      36488504
 MEMORY| Buffers                376760        376760        376760        376760
 MEMORY| Cached               24453600      24453600      24453600      24453600
 MEMORY| Slab                  1532804       1532804       1532804       1532804
 MEMORY| SReclaimable          1269668       1269668       1269668       1269668
 MEMORY| MemLikelyFree        62588532      62588532      62588532      62588532


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL| Volume [angstrom^3]:                                         64000.000000
 CELL| Vector a [angstrom]:      40.000     0.000     0.000   |a| =    40.000000
 CELL| Vector b [angstrom]:       0.000    40.000     0.000   |b| =    40.000000
 CELL| Vector c [angstrom]:       0.000     0.000    40.000   |c| =    40.000000
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES
 CELL| Periodicity                                                          NONE

 CELL_REF| Volume [angstrom^3]:                                     64000.000000
 CELL_REF| Vector a [angstrom    40.000     0.000     0.000   |a| =    40.000000
 CELL_REF| Vector b [angstrom     0.000    40.000     0.000   |b| =    40.000000
 CELL_REF| Vector c [angstrom     0.000     0.000    40.000   |c| =    40.000000
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES
 CELL_REF| Periodicity                                                      NONE

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

 *******************************************************************************
 *******************************************************************************
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 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
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 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2026)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             2
 DFT| Number of spin states                                                    2
 DFT| Charge                                                                   1
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW

 FUNCTIONAL| GAUXC:
 FUNCTIONAL| Functional computed by GauXC OneDFT model SKALA                    


 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    5
 QS| Density cutoff [a.u.]:                                                150.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               150.0
 QS|                           2) grid level                                50.0
 QS|                           3) grid level                                16.7
 QS|                           4) grid level                                 5.6
 QS|                           5) grid level                                 1.9
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        25.0
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-06
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-14
 QS|                         eps_rho_gspace:                             1.0E-12
 QS|                         eps_rho_rspace:                             1.0E-12
 QS|                         eps_gvg_rspace:                             1.0E-06
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-08


 ATOMIC KIND INFORMATION

  1. Atomic kind: O                                     Number of atoms:       2

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q6

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     GTH Potential information for                                    GTH-PBE-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.360253
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.244554  -16.667215    2.487311

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.220956   18.337458
                   1    0.211332

  2. Atomic kind: H                                     Number of atoms:       4

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q1

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               3
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                    5
       Number of spherical basis functions:                                    5
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.068468      -0.133023
                                                         2.680223      -0.177618
                                                         0.791502      -0.258419
                                                         0.239116      -0.107525
                                                         0.082193      -0.014019

                          1       2    3s               10.068468       0.344673
                                                         2.680223       1.819821
                                                         0.791502      -0.999069
                                                         0.239116       0.017430
                                                         0.082193       0.082660

                          1       3    3px              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3py              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3pz              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440

       Atomic covalent radius [Angstrom]:                                  0.320

       Atomic van der Waals radius [Angstrom]:                             1.090

     GTH Potential information for                                    GTH-PBE-q1

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:              12.500000
       Electronic configuration (s p d ...):                                   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.178900    0.724463


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          6
                             - Shell sets:                                     6
                             - Shells:                                        22
                             - Primitive Cartesian functions:                 30
                             - Cartesian basis functions:                     48
                             - Spherical basis functions:                     46

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      0


 MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM

   Atom Kind Element         X             Y             Z       Z(eff)     Mass
      1    1 O     8     21.006894     19.899904     20.000000   6.0000  15.9994
      2    1 O     8     18.993106     20.100096     20.000000   6.0000  15.9994
      3    2 H     1     21.170803     20.471380     20.775137   1.0000   1.0079
      4    2 H     1     21.170803     20.471380     19.224863   1.0000   1.0079
      5    2 H     1     18.829197     19.528620     20.775137   1.0000   1.0079
      6    2 H     1     18.829197     19.528620     19.224863   1.0000   1.0079



 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              50
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       0.00E+00
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                             0.000000
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-06
                        max_scf                                                5
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                    150.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -216     215                Points:         432
 PW_GRID|   Bounds   2           -216     215                Points:         432
 PW_GRID|   Bounds   3           -216     215                Points:         432
 PW_GRID| Volume element (a.u.^3)  0.5357E-02     Volume (a.u.^3)    431893.4133
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Cutoff [a.u.]                                                     50.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -121     121                Points:         243
 PW_GRID|   Bounds   2           -121     121                Points:         243
 PW_GRID|   Bounds   3           -121     121                Points:         243
 PW_GRID| Volume element (a.u.^3)  0.3010E-01     Volume (a.u.^3)    431893.4133
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Cutoff [a.u.]                                                     16.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -72      71                Points:         144
 PW_GRID|   Bounds   2            -72      71                Points:         144
 PW_GRID|   Bounds   3            -72      71                Points:         144
 PW_GRID| Volume element (a.u.^3)  0.1446         Volume (a.u.^3)    431893.4133
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Cutoff [a.u.]                                                      5.6
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -40      40                Points:          81
 PW_GRID|   Bounds   2            -40      40                Points:          81
 PW_GRID|   Bounds   3            -40      40                Points:          81
 PW_GRID| Volume element (a.u.^3)  0.8127         Volume (a.u.^3)    431893.4133
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          5
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Cutoff [a.u.]                                                      1.9
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -24      23                Points:          48
 PW_GRID|   Bounds   2            -24      23                Points:          48
 PW_GRID|   Bounds   3            -24      23                Points:          48
 PW_GRID| Volume element (a.u.^3)   3.905         Volume (a.u.^3)    431893.4133
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                         WAVELET
 POISSON| Wavelet| Scaling function                                           40
 POISSON| Periodicity                                                       NONE

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1           -216     215                Points:         432
 RS_GRID|   Bounds   2           -216     215                Points:         432
 RS_GRID|   Bounds   3           -216     215                Points:         432

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1           -121     121                Points:         243
 RS_GRID|   Bounds   2           -121     121                Points:         243
 RS_GRID|   Bounds   3           -121     121                Points:         243

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -72      71                Points:         144
 RS_GRID|   Bounds   2            -72      71                Points:         144
 RS_GRID|   Bounds   3            -72      71                Points:         144

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -40      40                Points:          81
 RS_GRID|   Bounds   2            -40      40                Points:          81
 RS_GRID|   Bounds   3            -40      40                Points:          81

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1            -24      23                Points:          48
 RS_GRID|   Bounds   2            -24      23                Points:          48
 RS_GRID|   Bounds   3            -24      23                Points:          48

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: O

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      4.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.702811                     -15.577904332270
                          2        0.612408                     -15.588447180504
                          3        0.955344E-02                 -15.655871208406
                          4        0.223754E-02                 -15.655885053552
                          5        0.157183E-02                 -15.655885461027
                          6        0.124953E-02                 -15.655885607150
                          7        0.312011E-06                 -15.655885858066

 Energy components [Hartree]           Total Energy ::          -15.655885858066
                                        Band Energy ::           -2.983128125584
                                     Kinetic Energy ::           11.754765134683
                                   Potential Energy ::          -27.410650992749
                                      Virial (-V/T) ::            2.331875684345
                                        Core Energy ::          -26.153522949071
                                          XC Energy ::           -3.157392363346
                                     Coulomb Energy ::           13.655029454351
                       Total Pseudopotential Energy ::          -37.943026860963
                       Local Pseudopotential Energy ::          -39.220419683052
                    Nonlocal Pseudopotential Energy ::            1.277392822089
                                        Confinement ::            0.347387772086

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.861522          -23.443215

                       1     1          4.000      -0.315021           -8.572154


 Total Electron Density at R=0:                                         0.000093

 Guess for atomic kind: H

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                       1.00
    Total number of electrons                                               1.00
    Multiplicity                                                   not specified
    S      1.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.250972E-02                  -0.375256815885
                          2        0.570752E-04                  -0.375258666164
                          3        0.832405E-09                  -0.375258667122

 Energy components [Hartree]           Total Energy ::           -0.375258667122
                                        Band Energy ::           -0.076317618391
                                     Kinetic Energy ::            0.771356566341
                                   Potential Energy ::           -1.146615233463
                                      Virial (-V/T) ::            1.486491829455
                                        Core Energy ::           -0.456090715790
                                          XC Energy ::           -0.314218627334
                                     Coulomb Energy ::            0.395050676003
                       Total Pseudopotential Energy ::           -1.238482237174
                       Local Pseudopotential Energy ::           -1.238482237174
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.110349550431

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          1.000      -0.076318           -2.076708


 Total Electron Density at R=0:                                         0.425022

 Spin 1
 Re-scaling the density matrix to get the right number of electrons for spin 1
                  # Electrons              Trace(P)               Scaling factor
                            8                 8.000                        1.000

 Spin 2
 Re-scaling the density matrix to get the right number of electrons for spin 2
                  # Electrons              Trace(P)               Scaling factor
                            7                 8.000                        0.875

 Spin 1

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Spin 2

 Number of electrons:                                                          7
 Number of occupied orbitals:                                                  7
 Number of molecular orbitals:                                                 7

 Number of orbital functions:                                                 46
 Number of independent orbital functions:                                     46


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  ortho_irac     : CHOL                           irac_degree    :             4
  max_irac       :            50                  eps_irac       :   0.10000E-09
  eps_irac_switch:   0.10000E-01                  eps_irac_quick_exit: 0.100E-04
  on_the_fly_loc : F
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00   39.0     0.18234690       -31.9666319038 -3.20E+01
     2 OT DIIS     0.15E+00   29.1     0.12848002       -33.3475521346 -1.38E+00
     3 OT DIIS     0.15E+00   28.4     0.05228915       -33.8096630366 -4.62E-01
     4 OT DIIS     0.15E+00   28.5     0.02922505       -33.9660065663 -1.56E-01
     5 OT DIIS     0.15E+00   29.3     0.01769754       -34.0247011025 -5.87E-02
     6 OT DIIS     0.15E+00   28.3     0.01087732       -34.0476979115 -2.30E-02
     7 OT DIIS     0.15E+00   28.4     0.00694030       -34.0555204500 -7.82E-03
     8 OT DIIS     0.15E+00   28.3     0.00690895       -34.0594529544 -3.93E-03
     9 OT DIIS     0.15E+00   28.8     0.00506156       -34.0605023398 -1.05E-03
    10 OT DIIS     0.15E+00   29.1     0.00418363       -34.0618313990 -1.33E-03
    11 OT DIIS     0.15E+00   29.2     0.00465450       -34.0624711250 -6.40E-04
    12 OT DIIS     0.15E+00   28.3     0.00202097       -34.0628985062 -4.27E-04
    13 OT DIIS     0.15E+00   29.1     0.00167953       -34.0630209345 -1.22E-04
    14 OT DIIS     0.15E+00   29.2     0.00137231       -34.0630976022 -7.67E-05
    15 OT DIIS     0.15E+00   28.8     0.00087941       -34.0631505080 -5.29E-05
    16 OT DIIS     0.15E+00   29.1     0.00051017       -34.0631706802 -2.02E-05
    17 OT DIIS     0.15E+00   29.1     0.00038984       -34.0631831254 -1.24E-05
    18 OT DIIS     0.15E+00   28.9     0.00022950       -34.0631919194 -8.79E-06
    19 OT DIIS     0.15E+00   29.2     0.00022493       -34.0631978124 -5.89E-06
    20 OT DIIS     0.15E+00   28.6     0.00020112       -34.0632004563 -2.64E-06
    21 OT DIIS     0.15E+00   29.4     0.00014881       -34.0632019425 -1.49E-06
    22 OT DIIS     0.15E+00   29.0     0.00012082       -34.0632033740 -1.43E-06
    23 OT DIIS     0.15E+00   29.6     0.00009370       -34.0632038710 -4.97E-07
    24 OT DIIS     0.15E+00   29.4     0.00006647       -34.0632043558 -4.85E-07
    25 OT DIIS     0.15E+00   29.3     0.00005095       -34.0632045921 -2.36E-07
    26 OT DIIS     0.15E+00   29.0     0.00003726       -34.0632047222 -1.30E-07
    27 OT DIIS     0.15E+00   27.9     0.00002781       -34.0632048278 -1.06E-07
    28 OT DIIS     0.15E+00   27.9     0.00002393       -34.0632048631 -3.53E-08
    29 OT DIIS     0.15E+00   27.8     0.00002043       -34.0632048817 -1.86E-08
    30 OT DIIS     0.15E+00   27.7     0.00001672       -34.0632048870 -5.26E-09
    31 OT DIIS     0.15E+00   27.7     0.00001366       -34.0632048941 -7.10E-09
    32 OT DIIS     0.15E+00   27.7     0.00001025       -34.0632049075 -1.34E-08
    33 OT DIIS     0.15E+00   27.9     0.00000836       -34.0632049146 -7.02E-09
    34 OT DIIS     0.15E+00   28.7     0.00000594       -34.0632049092  5.35E-09
    35 OT DIIS     0.15E+00   27.9     0.00000470       -34.0632049150 -5.80E-09
    36 OT DIIS     0.15E+00   28.0     0.00000459       -34.0632049138  1.16E-09
    37 OT DIIS     0.15E+00   28.8     0.00000387       -34.0632049171 -3.27E-09
    38 OT DIIS     0.15E+00   28.8     0.00000353       -34.0632049266 -9.49E-09
    39 OT DIIS     0.15E+00   28.9     0.00000298       -34.0632049227  3.86E-09
    40 OT DIIS     0.15E+00   28.8     0.00000227       -34.0632049188  3.99E-09
    41 OT DIIS     0.15E+00   28.6     0.00000205       -34.0632049160  2.81E-09
    42 OT DIIS     0.15E+00   28.7     0.00000166       -34.0632049162 -2.11E-10
    43 OT DIIS     0.15E+00   27.8     0.00000114       -34.0632049187 -2.53E-09
    44 OT DIIS     0.15E+00   27.9     0.00000110       -34.0632049218 -3.11E-09
    45 OT DIIS     0.15E+00   29.2     0.00000091       -34.0632049162  5.55E-09

  *** SCF run converged in    45 steps ***


  Electronic density on regular grids:        -14.9999997911        0.0000002089
  Core density on regular grids:               16.0000000000       -0.0000000000
  Total charge density on r-space grids:        1.0000002089
  Total charge density g-space grids:           1.0000002089

  Overlap energy of the core charge distribution:               0.00000006653069
  Self energy of the core charge distribution:                -88.69430999347530
  Core Hamiltonian energy:                                     25.37828792195585
  Hartree energy:                                              37.38663905182808
  Exchange-correlation energy:                                 -8.13382196308643

  Total energy:                                               -34.06320491624710

  outer SCF iter =    1 RMS gradient =   0.91E-06 energy =        -34.0632049162
  outer SCF loop converged in   1 iterations or   45 steps


  Integrated spin density:                                          0.9999999708
  Integrated absolute spin density:                                 1.1757257234
  Ideal and single determinant S**2 :                    0.750000       0.770400

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     O        1         3.237544     2.617681     0.144775     0.619863
       2     O        1         3.238830     2.893241    -0.132071     0.345589
       3     H        2         0.381662     0.348288     0.270050     0.033374
       4     H        2         0.381657     0.347802     0.270541     0.033855
       5     H        2         0.380221     0.396547     0.223231    -0.016326
       6     H        2         0.380086     0.396441     0.223473    -0.016354
 # Total charge and spin        8.000000     7.000000     1.000000     1.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       O      1       6.000    3.598   2.944            0.655     -0.542
      2       O      1       6.000    3.579   3.250            0.328     -0.829
      3       H      2       1.000    0.207   0.191            0.016      0.602
      4       H      2       1.000    0.207   0.191            0.016      0.602
      5       H      2       1.000    0.204   0.211           -0.007      0.585
      6       H      2       1.000    0.204   0.211           -0.007      0.585

  Total Charge                                                            1.003
 !-----------------------------------------------------------------------------!


 LOWDIN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     O        1         3.198459     2.566068     0.235473     0.632391
       2     O        1         3.164091     2.839183    -0.003274     0.324908
       3     H        2         0.406620     0.378785     0.214596     0.027835
       4     H        2         0.406591     0.378602     0.214807     0.027989
       5     H        2         0.412162     0.418715     0.169123    -0.006552
       6     H        2         0.412077     0.418648     0.169275    -0.006571
 # Total charge and spin        8.000000     7.000000     1.000000     1.000000


 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree]            -34.063204916247102

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     5 x    14 x     5                22400     100.0%      0.0%      0.0%     
 flops    13 x    14 x     5                29120     100.0%      0.0%      0.0%     
 flops     5 x    14 x    13                29120     100.0%      0.0%      0.0%     
 flops    13 x    14 x    13                37856     100.0%      0.0%      0.0%     
 flops     5 x    32 x     5                51200     100.0%      0.0%      0.0%     
 flops    13 x    32 x     5                66560     100.0%      0.0%      0.0%     
 flops     5 x    32 x    13                66560     100.0%      0.0%      0.0%     
 flops     7 x     7 x     7                80948     100.0%      0.0%      0.0%     
 flops    13 x    32 x    13                86528     100.0%      0.0%      0.0%     
 flops     8 x     8 x     8               122880     100.0%      0.0%      0.0%     
 flops     5 x     5 x     7               161000     100.0%      0.0%      0.0%     
 flops    13 x     5 x     7               167440     100.0%      0.0%      0.0%     
 flops     5 x    13 x     7               167440     100.0%      0.0%      0.0%     
 flops     5 x     5 x     8               184000     100.0%      0.0%      0.0%     
 flops    13 x     5 x     8               191360     100.0%      0.0%      0.0%     
 flops     5 x    13 x     8               191360     100.0%      0.0%      0.0%     
 flops     5 x     7 x     7               233240     100.0%      0.0%      0.0%     
 flops    13 x     7 x     7               303212     100.0%      0.0%      0.0%     
 flops     5 x     8 x     8               304640     100.0%      0.0%      0.0%     
 flops    13 x    13 x     7               326508     100.0%      0.0%      0.0%     
 flops    13 x    13 x     8               373152     100.0%      0.0%      0.0%     
 flops    13 x     8 x     8               396032     100.0%      0.0%      0.0%     
 flops     7 x     7 x    46               414736     100.0%      0.0%      0.0%     
 flops     8 x     8 x    46               541696     100.0%      0.0%      0.0%     
 flops     5 x     7 x     5               560000     100.0%      0.0%      0.0%     
 flops     5 x     8 x     5               633600     100.0%      0.0%      0.0%     
 flops    13 x     7 x     5               728000     100.0%      0.0%      0.0%     
 flops     5 x     7 x    13               728000     100.0%      0.0%      0.0%     
 flops    13 x     8 x     5               823680     100.0%      0.0%      0.0%     
 flops     5 x     8 x    13               823680     100.0%      0.0%      0.0%     
 flops    13 x     7 x    13               946400     100.0%      0.0%      0.0%     
 flops    13 x     8 x    13              1070784     100.0%      0.0%      0.0%     
 flops     5 x     7 x    46              1159200     100.0%      0.0%      0.0%     
 flops     5 x     8 x    46              1324800     100.0%      0.0%      0.0%     
 flops    13 x     7 x    46              1506960     100.0%      0.0%      0.0%     
 flops    13 x     8 x    46              1722240     100.0%      0.0%      0.0%     
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        16.576332E+06     100.0%      0.0%      0.0%
 flops max/rank                     16.576332E+06     100.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                              12170     100.0%      0.0%      0.0%
 number of processed stacks                  6470     100.0%      0.0%      0.0%
 average stack size                                     1.9       0.0       0.0
 marketing flops                    17.734152E+06
 -------------------------------------------------------------------------------
 # multiplications                           1133
 max memory usage/rank              34.895540E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                       0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               37                     12.
 MP_Allreduce         5354                      8.
 MP_Alltoall          4311                    839.
 MP_ISend             4532                    189.
 MP_IRecv             4532                    189.
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                GRID STATISTICS                              -
 -                                                                             -
 -------------------------------------------------------------------------------
 LP    KERNEL             BACKEND                              COUNT     PERCENT
 2     collocate ortho    CPU                                  20976      23.81%
 2     integrate ortho    CPU                                  20520      23.29%
 3     collocate ortho    CPU                                  16928      19.21%
 3     integrate ortho    CPU                                  16560      18.79%
 4     collocate ortho    CPU                                   6624       7.52%
 4     integrate ortho    CPU                                   6480       7.35%
 0     collocate general  CPU                                     12       0.01%
 0     integrate general  CPU                                     12       0.01%
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                          OFFLOAD MEMPOOL STATISTICS                         -
 -                                                                             -
 -------------------------------------------------------------------------------
 Memory consumption                Number of allocations  Used [MiB]  Size [MiB]
 Device                                                7         752         752
 Host                                                  7         752         752
 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                               25141

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           5781          cutoff [a.u.]          150.00
 count for grid        2:           1745          cutoff [a.u.]           50.00
 count for grid        3:           1063          cutoff [a.u.]           16.67
 count for grid        4:             95          cutoff [a.u.]            5.56
 count for grid        5:              0          cutoff [a.u.]            1.85
 total gridlevel count  :           8684

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                5
 MP_Bcast               56                     31.
 MP_Allreduce         1901                    813.
 MP_Sync                14
 MP_Alltoall            90             1289945088.
 MP_comm_split           9
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 2026.1 (Development Version), the CP2K developers group (2026).
 CP2K is freely available from https://www.cp2k.org/ .
 
 M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, 
 M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. 
 Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, 
 R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, 
 M. Krack, J. Hutter, T. D. Kühne.
 J. Phys. Chem. B 130, 1237-1310 (2026).
 The CP2K Program Package Made Simple.
 https://doi.org/10.1021/acs.jpcb.5c05851

 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. 
 Laino, R. Z. Khaliullin, O. Schütt, 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. Müller, R. Schade, M. Guidon, S. 
 Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. 
 Tabacchi, A. Glöß, 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

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 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    1.220    1.220 1338.915 1338.915
 qs_energies                          1  2.0    0.003    0.003 1315.119 1315.119
 scf_env_do_scf                       1  3.0    0.000    0.000 1305.546 1305.546
 scf_env_do_scf_inner_loop           45  4.0    0.003    0.003 1266.567 1266.567
 qs_ks_update_qs_env                 46  5.0    0.000    0.000 1023.835 1023.835
 rebuild_ks_matrix                   45  6.0    0.000    0.000 1023.832 1023.832
 qs_ks_build_kohn_sham_matrix        45  7.0   84.573   84.573 1023.832 1023.832
 pw_poisson_solve                    45  8.0   49.897   49.897  764.521  764.521
 ps_wavelet_solve                    45  9.0  540.285  540.285  545.765  545.765
 fft_wrap_pw1pw2                   1138  9.3    0.020    0.020  445.855  445.855
 fft_wrap_pw1pw2_150                410  9.9   29.766   29.766  410.874  410.874
 qs_rho_update_rho_low               46  5.0    0.000    0.000  287.858  287.858
 calculate_rho_elec                  92  6.0   27.848   27.848  287.858  287.858
 fft3d_s                           1139 11.3  240.409  240.409  240.416  240.416
 density_rs2pw                       92  7.0    0.006    0.006  218.342  218.342
 sum_up_and_integrate                45  8.0    0.001    0.001  124.291  124.291
 integrate_v_rspace                  90  9.0    0.005    0.005  124.290  124.290
 potential_pw2rs                     90 10.0    0.710    0.710  124.109  124.109
 pw_gather_s                        596 10.5   85.819   85.819   85.819   85.819
 pw_scatter_s                       542 12.1   63.405   63.405   63.405   63.405
 grid_collocate_task_list            92  7.0   41.668   41.668   41.668   41.668
 init_scf_loop                        1  4.0    0.000    0.000   38.979   38.979
 fft_wrap_pw1pw2_50                 182 10.5    2.248    2.248   29.104   29.104
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 0
 
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  **** **** ******  **  PROGRAM ENDED AT                 2026-06-02 07:35:00.293
 ***** ** ***  *** **   PROGRAM RAN ON                              bcdbdcc671a5
 **    ****   ******    PROGRAM RAN BY                                 codespace
 ***** **    ** ** **   PROGRAM PROCESS ID                                  8642
  **** **  *******  **  PROGRAM STOPPED IN             /workspaces/cp2k/gh76