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 32 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 2026-10-03 11:59:39.549 ***** ** *** *** ** PROGRAM STARTED ON [execution host] ** **** ****** PROGRAM STARTED BY [execution user] ***** ** ** ** ** PROGRAM PROCESS ID 1376620 **** ** ******* ** PROGRAM STARTED IN [private execution path remapped] [execution path continuation remapped] [execution path continuation remapped] CP2K| version string: CP2K version 2026.2 CP2K| source code revision number: f2f8b68 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma l CP2K| ibxs libxsmm plumed2 spglib sirius libtorch hdf5 trexio CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-08-11 12:21:00 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path [data directory path remapped] CP2K| Input file name input.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name [data file path remapped] GLOBAL| Potential file name [data file path remapped] GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name baseline GLOBAL| Run type ENERGY_FORCE 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 64 GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library COSMA 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 32 GLOBAL| Number of distributed systems (nodes) 1 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 AMD Ryzen 9 5950X 16-Core Processor GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 65757184 65757184 65757184 65757184 MEMORY| MemFree 4980260 4980260 4980296 4980294 MEMORY| Buffers 761568 761568 761568 761568 MEMORY| Cached 48802128 48802084 48802128 48802085 MEMORY| Slab 2913440 2913432 2913440 2913432 MEMORY| SReclaimable 2355308 2355308 2355308 2355308 MEMORY| MemLikelyFree 56899264 56899256 56899264 56899256 *** 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]: 512.000000 CELL| Vector a [angstrom]: 8.000 0.000 0.000 |a| = 8.000000 CELL| Vector b [angstrom]: 0.000 8.000 0.000 |b| = 8.000000 CELL| Vector c [angstrom]: 0.000 0.000 8.000 |c| = 8.000000 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 XYZ CELL_REF| Volume [angstrom^3]: 512.000000 CELL_REF| Vector a [angstrom 8.000 0.000 0.000 |a| = 8.000000 CELL_REF| Vector b [angstrom 0.000 8.000 0.000 |b| = 8.000000 CELL_REF| Vector c [angstrom 0.000 0.000 8.000 |c| = 8.000000 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 XYZ GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* DFT| Spin restricted Kohn-Sham (RKS) calculation RKS DFT| Multiplicity 1 DFT| Number of spin states 1 DFT| Charge 0 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| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 300.0 QS| Multi grid cutoff [a.u.]: 1) grid level 300.0 QS| 2) grid level 100.0 QS| 3) grid level 33.3 QS| 4) grid level 11.1 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 30.0 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: 1 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: 2 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: 3 - Shell sets: 3 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 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 4.000000 4.000000 3.934413 6.0000 15.9994 2 2 H 1 4.000000 3.242864 4.520545 1.0000 1.0079 3 2 H 1 4.000000 4.757136 4.520545 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 32 processors PW_GRID| Real space group dimensions 32 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 300.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.2000E-02 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 54000.0 54000 54000 PW_GRID| G-Rays 450.0 450 450 PW_GRID| Real Space Points 54000.0 57600 43200 PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 32 processors PW_GRID| Real space group dimensions 32 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 100.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.9257E-02 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 11664.0 11736 11592 PW_GRID| G-Rays 162.0 163 161 PW_GRID| Real Space Points 11664.0 15552 10368 PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 32 processors PW_GRID| Real space group dimensions 32 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 2000.0 2040 1960 PW_GRID| G-Rays 50.0 51 49 PW_GRID| Real Space Points 2000.0 3200 1600 PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 32 processors PW_GRID| Real space group dimensions 4 8 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 432.0 456 408 PW_GRID| G-Rays 18.0 19 17 PW_GRID| Real Space Points 432.0 432 432 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 26 RS_GRID| Real space distribution over 8 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 26 RS_GRID| Distribution Average Max Min RS_GRID| Planes 82.0 82 82 RS_GRID| Distribution Average Max Min RS_GRID| Planes 67.0 67 67 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Real space fully replicated RS_GRID| Group size 1 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 :: -26.153522949072 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 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 0.5 0.40273847 -16.6839859690 -1.67E+01 2 OT DIIS 0.80E-01 0.5 0.23335155 -17.0475287642 -3.64E-01 3 OT DIIS 0.80E-01 0.5 0.06077570 -17.1874277481 -1.40E-01 4 OT DIIS 0.80E-01 0.5 0.02870416 -17.2137845338 -2.64E-02 5 OT DIIS 0.80E-01 0.5 0.01347155 -17.2177491201 -3.96E-03 6 OT DIIS 0.80E-01 0.6 0.00524989 -17.2192958716 -1.55E-03 7 OT DIIS 0.80E-01 0.5 0.00212708 -17.2195421913 -2.46E-04 8 OT DIIS 0.80E-01 0.5 0.00080242 -17.2195852954 -4.31E-05 9 OT DIIS 0.80E-01 0.6 0.00023844 -17.2195917336 -6.44E-06 10 OT DIIS 0.80E-01 0.5 0.00011843 -17.2195922496 -5.16E-07 11 OT DIIS 0.80E-01 0.5 0.00007330 -17.2195923253 -7.57E-08 12 OT DIIS 0.80E-01 0.5 0.00002207 -17.2195923720 -4.67E-08 13 OT DIIS 0.80E-01 0.5 0.00000900 -17.2195923762 -4.21E-09 14 OT DIIS 0.80E-01 0.5 0.00000299 -17.2195923770 -7.40E-10 15 OT DIIS 0.80E-01 0.6 0.00000148 -17.2195923771 -7.79E-11 16 OT DIIS 0.80E-01 0.5 0.00000058 -17.2195923771 -2.05E-11 17 OT DIIS 0.80E-01 0.5 0.00000028 -17.2195923771 -3.08E-12 18 OT DIIS 0.80E-01 0.6 0.00000011 -17.2195923771 -8.28E-13 19 OT DIIS 0.80E-01 0.5 0.00000007 -17.2195923771 -9.59E-14 20 OT DIIS 0.80E-01 0.5 0.00000003 -17.2195923771 -3.20E-14 21 OT DIIS 0.80E-01 0.6 0.00000001 -17.2195923771 -3.55E-15 22 OT DIIS 0.80E-01 0.5 7.6821E-09 -17.2195923771 -1.07E-14 23 OT DIIS 0.80E-01 0.5 3.5729E-09 -17.2195923771 -7.11E-15 24 OT DIIS 0.80E-01 0.7 1.7927E-09 -17.2195923771 1.42E-14 25 OT DIIS 0.80E-01 0.7 8.6090E-10 -17.2195923771 -3.55E-15 26 OT DIIS 0.80E-01 0.7 4.0029E-10 -17.2195923771 0.00E+00 27 OT DIIS 0.80E-01 0.7 2.4141E-10 -17.2195923771 7.11E-15 28 OT DIIS 0.80E-01 0.6 1.5464E-10 -17.2195923771 -7.11E-15 29 OT DIIS 0.80E-01 0.6 6.0949E-11 -17.2195923771 0.00E+00 *** SCF run converged in 29 steps *** Electronic density on regular grids: -8.0000000000 0.0000000000 Core density on regular grids: 8.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000006763447 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.91860220290973 Hartree energy: 18.44102020435751 Exchange-correlation energy: -4.23205985524636 Total energy: -17.21959237708230 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.235833 -0.235833 2 H 2 0.882084 0.117916 3 H 2 0.882084 0.117916 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.114 -1.114 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.441 0.559 Total Charge 0.005 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.219592377082307 FORCES| Atomic forces [hartree/bohr] FORCES| Atom x y z |f| FORCES| 1 2.820077149308E-13 9.499540043478E-12 -1.531714580670E-02 1.531714580670E-02 FORCES| 2 5.735346078415E-12 -9.859539145479E-03 7.516648287748E-03 1.239800442180E-02 FORCES| 3 -4.147357452745E-12 9.859539137423E-03 7.516648285454E-03 1.239800441400E-02 FORCES| Sum 1.869996340601E-12 1.442873598378E-12 -2.838492334990E-04 FORCES| Total atomic force 2.838492334990E-04 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 13 x 4 x 4 416 100.0% 0.0% 0.0% flops 5 x 13 x 4 16640 100.0% 0.0% 0.0% flops 13 x 5 x 4 16640 100.0% 0.0% 0.0% flops 5 x 5 x 4 19200 100.0% 0.0% 0.0% flops 5 x 4 x 4 23360 100.0% 0.0% 0.0% flops 4 x 4 x 4 32640 100.0% 0.0% 0.0% flops 4 x 4 x 5 37120 100.0% 0.0% 0.0% flops 18 x 4 x 5 43200 100.0% 0.0% 0.0% flops 13 x 13 x 4 43264 100.0% 0.0% 0.0% flops 4 x 4 x 13 48256 100.0% 0.0% 0.0% flops 18 x 4 x 13 56160 100.0% 0.0% 0.0% flops 5 x 4 x 5 65600 100.0% 0.0% 0.0% flops 13 x 4 x 5 69680 100.0% 0.0% 0.0% flops 18 x 4 x 4 82944 100.0% 0.0% 0.0% flops 5 x 4 x 13 85280 100.0% 0.0% 0.0% flops 13 x 4 x 13 90584 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 730.984000E+03 100.0% 0.0% 0.0% flops max/rank 566.064000E+03 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 1869 100.0% 0.0% 0.0% number of processed stacks 1869 100.0% 0.0% 0.0% average stack size 1.0 0.0 0.0 marketing flops 771.400000E+03 ------------------------------------------------------------------------------- # multiplications 646 max memory usage/rank 2.060476E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 268736 MPI messages size (bytes): total size 5.306104E+06 min size 0.000000E+00 max size 1.872000E+03 average size 19.744671E+00 MPI breakdown and total messages size (bytes): size <= 128 257543 382080 128 < size <= 8192 11193 4924024 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 0 0 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:301 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 32 Suggested: 36 64 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 17 12. MP_Allreduce 3144 8. MP_Alltoall 2300 1612. MP_ISend 19672 98. MP_IRecv 19510 70. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 4 collocate ortho CPU 330 49.11% 4 integrate ortho CPU 319 47.47% 5 integrate ortho CPU 11 1.64% 0 collocate general CPU 6 0.89% 0 integrate general CPU 3 0.45% 1 integrate general CPU 3 0.45% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Host 6 8 20699160 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 502 ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 120535 cutoff [a.u.] 300.00 count for grid 2: 45868 cutoff [a.u.] 100.00 count for grid 3: 31853 cutoff [a.u.] 33.33 count for grid 4: 12050 cutoff [a.u.] 11.11 total gridlevel count : 210306 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 502 33250. MP_Allreduce 1765 190. MP_Sync 35 MP_Alltoall 645 1306751. MP_SendRecv 2790 51157. MP_ISendRecv 2790 51157. MP_Wait 5478 MP_comm_split 31 MP_ISend 2432 139175. MP_IRecv 2432 139175. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2, 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 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 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 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 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 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 0.029 0.042 17.573 17.575 qs_forces 1 2.0 0.000 0.000 17.283 17.284 qs_energies 1 3.0 0.000 0.000 16.858 16.858 scf_env_do_scf 1 4.0 0.000 0.000 16.408 16.409 scf_env_do_scf_inner_loop 29 5.0 0.001 0.003 15.983 15.984 rebuild_ks_matrix 30 6.9 0.000 0.000 11.689 11.690 qs_ks_build_kohn_sham_matrix 30 7.9 0.009 0.010 11.689 11.690 qs_ks_update_qs_env 30 6.0 0.001 0.001 11.273 11.274 fft_wrap_pw1pw2 511 11.2 0.029 0.033 8.197 8.465 fft_wrap_pw1pw2_300 331 12.6 0.374 0.398 7.832 8.047 qs_vxc_create 30 8.9 0.004 0.006 6.657 6.769 xc_vxc_pw_create 30 9.9 0.043 0.069 6.653 6.765 fft3d_ps 511 13.2 2.951 3.292 6.363 6.743 xc_pw_derive 180 11.9 0.005 0.006 5.060 5.348 qs_rho_update_rho_low 30 6.0 0.000 0.000 4.655 4.657 calculate_rho_elec 30 7.0 0.006 0.008 4.655 4.657 density_rs2pw 30 8.0 0.004 0.005 3.345 4.143 xc_rho_set_and_dset_create 30 10.9 0.077 0.107 3.289 3.512 xc_pw_divergence 30 10.9 0.002 0.003 3.186 3.433 mp_alltoall_z22v 511 15.2 2.711 3.276 2.711 3.276 sum_up_and_integrate 30 8.9 0.001 0.001 3.170 3.198 integrate_v_rspace 30 9.9 0.002 0.002 3.138 3.169 potential_pw2rs 30 10.9 0.003 0.004 3.105 3.119 transfer_rs2pw 122 9.0 0.008 0.012 1.846 2.627 transfer_pw2rs 122 11.8 0.003 0.004 2.324 2.337 transfer_rs2pw_300 32 9.9 0.642 0.771 1.502 2.286 x_to_yz 240 14.5 0.426 0.504 1.925 2.116 mp_waitany 2432 12.3 1.197 1.964 1.197 1.964 yz_to_x 211 14.1 0.228 0.276 1.436 1.937 transfer_pw2rs_300 32 12.6 0.719 0.760 1.848 1.910 grid_collocate_task_list 30 8.0 1.262 1.592 1.262 1.592 pw_poisson_solve 30 8.9 0.001 0.002 0.778 0.853 pw_copy 450 11.4 0.671 0.794 0.671 0.794 pw_scatter_p 270 13.6 0.484 0.782 0.484 0.782 mp_waitall_1 44390 15.2 0.582 0.780 0.582 0.780 pw_derive 270 12.2 0.727 0.771 0.727 0.771 pw_gather_p 241 12.8 0.495 0.636 0.495 0.636 xc_functional_eval 30 11.9 0.001 0.001 0.468 0.615 pbe_lda_eval 30 12.9 0.467 0.614 0.467 0.614 pw_poisson_set 31 9.8 0.003 0.003 0.507 0.583 qs_scf_new_mos 29 6.0 0.000 0.000 0.560 0.561 qs_scf_loop_do_ot 29 7.0 0.000 0.000 0.560 0.561 dbcsr_multiply_generic 646 11.1 0.016 0.017 0.517 0.547 ot_scf_mini 29 8.0 0.000 0.000 0.539 0.539 transfer_pw2rs_100 30 12.9 0.122 0.152 0.382 0.443 init_scf_loop 1 5.0 0.000 0.000 0.424 0.424 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 0.423 0.423 rs_grid_zero 34 13.3 0.376 0.404 0.376 0.404 mp_sum_d 1156 7.8 0.261 0.402 0.261 0.402 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-10-03 11:59:58.127 ***** ** *** *** ** PROGRAM RAN ON [execution host] ** **** ****** PROGRAM RAN BY [execution user] ***** ** ** ** ** PROGRAM PROCESS ID 1376620 **** ** ******* ** PROGRAM STOPPED IN [private execution path remapped] [execution path continuation remapped] [execution path continuation remapped]