diff --git a/cp2kdata/block_parser/cells.py b/cp2kdata/block_parser/cells.py index 1ce7c60..d9da41d 100644 --- a/cp2kdata/block_parser/cells.py +++ b/cp2kdata/block_parser/cells.py @@ -95,7 +95,7 @@ def parse_all_md_cells(output_file: List[str], # notice that the cell of step 0 is excluded from MD| block # choose parser according to cp2k_info.version - if cp2k_info.version in ['9.1', '2022.2', '2023.1', '2023.2', '2024.1']: + if cp2k_info.version in ['9.1', '2022.2', '2023.1', '2023.2', '2024.1', '2024.2', '2025.1', '2025.2']: ALL_MD_CELL_RE = ALL_MD_CELL_RE_V2023 elif cp2k_info.version in ['7.1']: ALL_MD_CELL_RE = ALL_MD_CELL_RE_V7 diff --git a/cp2kdata/block_parser/energies.py b/cp2kdata/block_parser/energies.py index fbb1695..37cfb97 100644 --- a/cp2kdata/block_parser/energies.py +++ b/cp2kdata/block_parser/energies.py @@ -3,9 +3,11 @@ ENERGIES_RE = re.compile( r""" - \sENERGY\|\sTotal\sFORCE_EVAL\s\(\sQS\s\)\senergy\s\S{6}:\s+(?P[\s-]\d+\.\d+) + ^\s*ENERGY\|\s+Total\s+FORCE_EVAL\s+\(\s*QS\s*\)\s+energy + (?:\s+[\[\(][^\]\)]+[\]\)])? + \s*:?\s+(?P[-+]?\d+\.\d+(?:[Ee][+-]?\d+)?) """, - re.VERBOSE + re.VERBOSE | re.MULTILINE ) diff --git a/cp2kdata/block_parser/forces.py b/cp2kdata/block_parser/forces.py index 1ece0a3..f7d5b1f 100644 --- a/cp2kdata/block_parser/forces.py +++ b/cp2kdata/block_parser/forces.py @@ -19,6 +19,11 @@ re.VERBOSE ) +FORCES_HEADER_RE = re.compile( + r"^\s*FORCES\|\s+Atomic\s+forces\s+\[.*\]\s*$", + re.MULTILINE +) + def parse_atomic_forces_list(output_file): atomic_forces_list = [] @@ -29,5 +34,33 @@ def parse_atomic_forces_list(output_file): atomic_forces_list.append(atomic_forces) if atomic_forces_list: return np.array(atomic_forces_list, dtype=float) - else: - return None + + atomic_forces_list = [] + lines = output_file.splitlines() + in_block = False + current = [] + for line in lines: + if FORCES_HEADER_RE.match(line): + in_block = True + current = [] + continue + if in_block: + if line.lstrip().startswith("FORCES|"): + parts = line.split() + if len(parts) >= 5 and parts[1].isdigit(): + current.append([parts[2], parts[3], parts[4]]) + continue + if parts[1] in ("Sum", "Total"): + if current: + atomic_forces_list.append(current) + in_block = False + else: + if current: + atomic_forces_list.append(current) + in_block = False + + if in_block and current: + atomic_forces_list.append(current) + if atomic_forces_list: + return np.array(atomic_forces_list, dtype=float) + return None diff --git a/tests/test_energy_force/v2025.1/normal/answer/answer.json b/tests/test_energy_force/v2025.1/normal/answer/answer.json new file mode 100644 index 0000000..6e25229 --- /dev/null +++ b/tests/test_energy_force/v2025.1/normal/answer/answer.json @@ -0,0 +1,42 @@ +{ + "run_type": "ENERGY_FORCE", + "version": 2025.2, + "pot_energy": [ + -75.63501801634357 + ], + "chemical_symbols": [ + "Si", + "Si", + "Si", + "O", + "O", + "O", + "O" + ], + "chemical_symbols_fake": [ + "Si", + "Si", + "Si", + "O", + "O", + "O", + "O" + ], + "atomic_kind": [ + "Si", + "O" + ], + "atom_num": [ + 3, + 4 + ], + "atom_kinds_list": [ + 1, + 1, + 1, + 2, + 2, + 2, + 2 + ] +} \ No newline at end of file diff --git a/tests/test_energy_force/v2025.1/normal/answer/atomic_forces_list.npy b/tests/test_energy_force/v2025.1/normal/answer/atomic_forces_list.npy new file mode 100644 index 0000000..87bec52 Binary files /dev/null and b/tests/test_energy_force/v2025.1/normal/answer/atomic_forces_list.npy differ diff --git a/tests/test_energy_force/v2025.1/normal/answer/atomic_init_coord.npy b/tests/test_energy_force/v2025.1/normal/answer/atomic_init_coord.npy new file mode 100644 index 0000000..7223918 Binary files /dev/null and b/tests/test_energy_force/v2025.1/normal/answer/atomic_init_coord.npy differ diff --git a/tests/test_energy_force/v2025.1/normal/answer/init_cell.npy b/tests/test_energy_force/v2025.1/normal/answer/init_cell.npy new file mode 100644 index 0000000..8df9d79 Binary files /dev/null and b/tests/test_energy_force/v2025.1/normal/answer/init_cell.npy differ diff --git a/tests/test_energy_force/v2025.1/normal/output b/tests/test_energy_force/v2025.1/normal/output new file mode 100644 index 0000000..8e06fd7 --- /dev/null +++ b/tests/test_energy_force/v2025.1/normal/output @@ -0,0 +1,1167 @@ + 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 36 + 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 2026-02-06 10:58:33.212 + ***** ** *** *** ** PROGRAM STARTED ON cn4 + ** **** ****** PROGRAM STARTED BY liuce + ***** ** ** ** ** PROGRAM PROCESS ID 578900 + **** ** ******* ** PROGRAM STARTED IN /home/liuce/Cu-SSZ-13/dataset/label/S + i-O/group1/003 + + CP2K| version string: CP2K version 2025.2 + CP2K| source code revision number: git:3158929 + CP2K| cp2kflags: omp libint fftw3 libxc libgrpp parallel scalapack mpi_f08 xsmm + CP2K| plumed2 spglib libvori libbqb + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Fri Jan 9 03:48:13 PM CST 2026 + CP2K| Program compiled on master.gengzi + CP2K| Program compiled for local + CP2K| Data directory path /opt/gengzi/pub/softwares/CP2K/2025.2/data/ + CP2K| Input file name cp2k.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 init.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name Si-O + GLOBAL| Run type ENERGY_FORCE + GLOBAL| FFT library FFTW3 + GLOBAL| Diagonalization library ScaLAPACK + GLOBAL| Cholesky decomposition library ScaLAPACK + GLOBAL| DGEMM library BLAS + GLOBAL| Orthonormality check for eigenvectors DISABLED + GLOBAL| Matrix multiplication library ScaLAPACK + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Grid backend AUTO + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 36 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default + GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8222L CPU @ 3.00GHz + GLOBAL| CPUID 1003 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 196514784 196514784 196514784 196514784 + MEMORY| MemFree 177746240 177746240 177746240 177746240 + MEMORY| Buffers 0 0 0 0 + MEMORY| Cached 2232808 2232808 2232808 2232808 + MEMORY| Slab 585720 585720 585720 585720 + MEMORY| SReclaimable 56856 56856 56856 56856 + MEMORY| MemLikelyFree 180035904 180035904 180035904 180035904 + + + *** 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_TOP| Volume [angstrom^3]: 259.740941 + CELL_TOP| Vector a [angstrom 6.005 0.000 0.000 |a| = 6.004906 + CELL_TOP| Vector b [angstrom 0.000 6.236 0.000 |b| = 6.235586 + CELL_TOP| Vector c [angstrom 0.000 0.000 6.937 |c| = 6.936764 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 + CELL_TOP| Numerically orthorhombic: YES + CELL_TOP| Periodicity XYZ + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 259.740941 + CELL| Vector a [angstrom]: 6.005 0.000 0.000 |a| = 6.004906 + CELL| Vector b [angstrom]: 0.000 6.236 0.000 |b| = 6.235586 + CELL| Vector c [angstrom]: 0.000 0.000 6.937 |c| = 6.936764 + 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]: 259.740941 + CELL_REF| Vector a [angstrom 6.005 0.000 0.000 |a| = 6.004906 + CELL_REF| Vector b [angstrom 0.000 6.236 0.000 |b| = 6.235586 + CELL_REF| Vector c [angstrom 0.000 0.000 6.937 |c| = 6.936764 + 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 + + ******************************************************************************* + Kpoints + ******************************************************************************* + BRILLOUIN| K-point scheme Monkhorst-Pack + BRILLOUIN| K-Point grid 6 6 5 + BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05 + BRILLOUIN| K-Point point group symmetrization OFF + BRILLOUIN| Wavefunction type COMPLEX + BRILLOUIN| List of Kpoints [2 Pi/Bohr] 90 + BRILLOUIN| Number Weight X Y Z + BRILLOUIN| 1 0.01111 -0.41667 -0.41667 -0.40000 + BRILLOUIN| 2 0.01111 -0.41667 -0.41667 -0.20000 + BRILLOUIN| 3 0.01111 -0.41667 -0.41667 0.00000 + BRILLOUIN| 4 0.01111 -0.41667 -0.41667 0.20000 + BRILLOUIN| 5 0.01111 -0.41667 -0.41667 0.40000 + BRILLOUIN| 6 0.01111 -0.41667 -0.25000 -0.40000 + BRILLOUIN| 7 0.01111 -0.41667 -0.25000 -0.20000 + BRILLOUIN| 8 0.01111 -0.41667 -0.25000 0.00000 + BRILLOUIN| 9 0.01111 -0.41667 -0.25000 0.20000 + BRILLOUIN| 10 0.01111 -0.41667 -0.25000 0.40000 + BRILLOUIN| 11 0.01111 -0.41667 -0.08333 -0.40000 + BRILLOUIN| 12 0.01111 -0.41667 -0.08333 -0.20000 + BRILLOUIN| 13 0.01111 -0.41667 -0.08333 0.00000 + BRILLOUIN| 14 0.01111 -0.41667 -0.08333 0.20000 + BRILLOUIN| 15 0.01111 -0.41667 -0.08333 0.40000 + BRILLOUIN| 16 0.01111 -0.41667 0.08333 -0.40000 + BRILLOUIN| 17 0.01111 -0.41667 0.08333 -0.20000 + BRILLOUIN| 18 0.01111 -0.41667 0.08333 0.00000 + BRILLOUIN| 19 0.01111 -0.41667 0.08333 0.20000 + BRILLOUIN| 20 0.01111 -0.41667 0.08333 0.40000 + BRILLOUIN| 21 0.01111 -0.41667 0.25000 -0.40000 + BRILLOUIN| 22 0.01111 -0.41667 0.25000 -0.20000 + BRILLOUIN| 23 0.01111 -0.41667 0.25000 0.00000 + BRILLOUIN| 24 0.01111 -0.41667 0.25000 0.20000 + BRILLOUIN| 25 0.01111 -0.41667 0.25000 0.40000 + BRILLOUIN| 26 0.01111 -0.41667 0.41667 -0.40000 + BRILLOUIN| 27 0.01111 -0.41667 0.41667 -0.20000 + BRILLOUIN| 28 0.01111 -0.41667 0.41667 0.00000 + BRILLOUIN| 29 0.01111 -0.41667 0.41667 0.20000 + BRILLOUIN| 30 0.01111 -0.41667 0.41667 0.40000 + BRILLOUIN| 31 0.01111 -0.25000 -0.41667 -0.40000 + BRILLOUIN| 32 0.01111 -0.25000 -0.41667 -0.20000 + BRILLOUIN| 33 0.01111 -0.25000 -0.41667 0.00000 + BRILLOUIN| 34 0.01111 -0.25000 -0.41667 0.20000 + BRILLOUIN| 35 0.01111 -0.25000 -0.41667 0.40000 + BRILLOUIN| 36 0.01111 -0.25000 -0.25000 -0.40000 + BRILLOUIN| 37 0.01111 -0.25000 -0.25000 -0.20000 + BRILLOUIN| 38 0.01111 -0.25000 -0.25000 0.00000 + BRILLOUIN| 39 0.01111 -0.25000 -0.25000 0.20000 + BRILLOUIN| 40 0.01111 -0.25000 -0.25000 0.40000 + BRILLOUIN| 41 0.01111 -0.25000 -0.08333 -0.40000 + BRILLOUIN| 42 0.01111 -0.25000 -0.08333 -0.20000 + BRILLOUIN| 43 0.01111 -0.25000 -0.08333 0.00000 + BRILLOUIN| 44 0.01111 -0.25000 -0.08333 0.20000 + BRILLOUIN| 45 0.01111 -0.25000 -0.08333 0.40000 + BRILLOUIN| 46 0.01111 -0.25000 0.08333 -0.40000 + BRILLOUIN| 47 0.01111 -0.25000 0.08333 -0.20000 + BRILLOUIN| 48 0.01111 -0.25000 0.08333 0.00000 + BRILLOUIN| 49 0.01111 -0.25000 0.08333 0.20000 + BRILLOUIN| 50 0.01111 -0.25000 0.08333 0.40000 + BRILLOUIN| 51 0.01111 -0.25000 0.25000 -0.40000 + BRILLOUIN| 52 0.01111 -0.25000 0.25000 -0.20000 + BRILLOUIN| 53 0.01111 -0.25000 0.25000 0.00000 + BRILLOUIN| 54 0.01111 -0.25000 0.25000 0.20000 + BRILLOUIN| 55 0.01111 -0.25000 0.25000 0.40000 + BRILLOUIN| 56 0.01111 -0.25000 0.41667 -0.40000 + BRILLOUIN| 57 0.01111 -0.25000 0.41667 -0.20000 + BRILLOUIN| 58 0.01111 -0.25000 0.41667 0.00000 + BRILLOUIN| 59 0.01111 -0.25000 0.41667 0.20000 + BRILLOUIN| 60 0.01111 -0.25000 0.41667 0.40000 + BRILLOUIN| 61 0.01111 -0.08333 -0.41667 -0.40000 + BRILLOUIN| 62 0.01111 -0.08333 -0.41667 -0.20000 + BRILLOUIN| 63 0.01111 -0.08333 -0.41667 0.00000 + BRILLOUIN| 64 0.01111 -0.08333 -0.41667 0.20000 + BRILLOUIN| 65 0.01111 -0.08333 -0.41667 0.40000 + BRILLOUIN| 66 0.01111 -0.08333 -0.25000 -0.40000 + BRILLOUIN| 67 0.01111 -0.08333 -0.25000 -0.20000 + BRILLOUIN| 68 0.01111 -0.08333 -0.25000 0.00000 + BRILLOUIN| 69 0.01111 -0.08333 -0.25000 0.20000 + BRILLOUIN| 70 0.01111 -0.08333 -0.25000 0.40000 + BRILLOUIN| 71 0.01111 -0.08333 -0.08333 -0.40000 + BRILLOUIN| 72 0.01111 -0.08333 -0.08333 -0.20000 + BRILLOUIN| 73 0.01111 -0.08333 -0.08333 0.00000 + BRILLOUIN| 74 0.01111 -0.08333 -0.08333 0.20000 + BRILLOUIN| 75 0.01111 -0.08333 -0.08333 0.40000 + BRILLOUIN| 76 0.01111 -0.08333 0.08333 -0.40000 + BRILLOUIN| 77 0.01111 -0.08333 0.08333 -0.20000 + BRILLOUIN| 78 0.01111 -0.08333 0.08333 0.00000 + BRILLOUIN| 79 0.01111 -0.08333 0.08333 0.20000 + BRILLOUIN| 80 0.01111 -0.08333 0.08333 0.40000 + BRILLOUIN| 81 0.01111 -0.08333 0.25000 -0.40000 + BRILLOUIN| 82 0.01111 -0.08333 0.25000 -0.20000 + BRILLOUIN| 83 0.01111 -0.08333 0.25000 0.00000 + BRILLOUIN| 84 0.01111 -0.08333 0.25000 0.20000 + BRILLOUIN| 85 0.01111 -0.08333 0.25000 0.40000 + BRILLOUIN| 86 0.01111 -0.08333 0.41667 -0.40000 + BRILLOUIN| 87 0.01111 -0.08333 0.41667 -0.20000 + BRILLOUIN| 88 0.01111 -0.08333 0.41667 0.00000 + BRILLOUIN| 89 0.01111 -0.08333 0.41667 0.20000 + BRILLOUIN| 90 0.01111 -0.08333 0.41667 0.40000 + ******************************************************************************* + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000-2025) ** + ** J. Chem. Phys. 152, 194103 (2020) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + 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 polarized} + + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011) + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| a1 Damping Factor: 0.4289 + vdW POTENTIAL| s8 Scaling Factor: 0.7875 + vdW POTENTIAL| a2 Damping Factor: 4.4407 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 225.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 225.0 + QS| 2) grid level 75.0 + QS| 3) grid level 25.0 + QS| 4) grid level 8.3 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 27.5 + 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: Si Number of atoms: 3 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q4 + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 4 + 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 1.256768 0.294045 + 0.506394 -0.015884 + 0.238884 -0.207657 + 0.087337 -0.036225 + + 1 2 3s 1.256768 -1.532347 + 0.506394 0.524539 + 0.238884 0.025013 + 0.087337 -0.052203 + + 1 3 3px 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + 1 3 3py 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + 1 3 3pz 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + + 1 4 4px 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + 1 4 4py 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + 1 4 4pz 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + + 1 5 4dx2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + 1 5 4dxy 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dxz 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dy2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + 1 5 4dyz 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dz2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + + Atomic covalent radius [Angstrom]: 1.110 + + Atomic van der Waals radius [Angstrom]: 2.100 + + GTH Potential information for GTH-PBE + + 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: 2.582645 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.440000 -6.269288 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.435634 8.951742 -2.706271 + -2.706271 3.493781 + 1 0.497942 2.431277 + + 2. Atomic kind: O Number of atoms: 4 + + 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 + + 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 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 2 + - Atoms: 7 + - Shell sets: 7 + - Shells: 35 + - Primitive Cartesian functions: 32 + - Cartesian basis functions: 98 + - Spherical basis functions: 91 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 2 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM + + Atom Kind Element X Y Z Z(eff) Mass + 1 1 Si 14 5.540557 1.402599 6.106850 4.0000 28.0855 + 2 1 Si 14 2.305701 1.635142 5.954748 4.0000 28.0855 + 3 1 Si 14 4.800482 2.426363 3.767979 4.0000 28.0855 + 4 2 O 8 2.552000 4.958934 2.795605 6.0000 15.9994 + 5 2 O 8 3.280022 3.782798 3.160250 6.0000 15.9994 + 6 2 O 8 3.595832 1.381122 0.198425 6.0000 15.9994 + 7 2 O 8 3.161788 2.415373 4.687934 6.0000 15.9994 + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 256 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.000000 + added MOs 30 30 + -------------------------------------------------------- + Mixing method: BROYDEN_MIXING + charge density mixing in g-space + -------------------------------------------------------- + Smear method: FERMI_DIRAC + Electronic temperature [K]: 1000.0 + Electronic temperature [a.u.]: 3.17E-03 + Accuracy threshold: 1.00E-10 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 225.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -40 39 Points: 80 + PW_GRID| Bounds 2 -40 39 Points: 80 + PW_GRID| Bounds 3 -45 44 Points: 90 + PW_GRID| Volume element (a.u.^3) 0.3043E-02 Volume (a.u.^3) 1752.8188 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 16000.0 16000 16000 + PW_GRID| G-Rays 200.0 200 200 + PW_GRID| Real Space Points 16000.0 21600 14400 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 36 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 75.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -22 22 Points: 45 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -27 26 Points: 54 + PW_GRID| Volume element (a.u.^3) 0.1603E-01 Volume (a.u.^3) 1752.8188 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 3037.5 3150 2880 + PW_GRID| G-Rays 67.5 70 64 + PW_GRID| Real Space Points 3037.5 4860 2430 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 25.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 12 Points: 25 + PW_GRID| Bounds 2 -13 13 Points: 27 + PW_GRID| Bounds 3 -15 14 Points: 30 + PW_GRID| Volume element (a.u.^3) 0.8656E-01 Volume (a.u.^3) 1752.8188 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 562.5 600 525 + PW_GRID| G-Rays 22.5 24 21 + PW_GRID| Real Space Points 562.5 750 480 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 36 processors + PW_GRID| Real space group dimensions 6 6 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 8.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -7 7 Points: 15 + PW_GRID| Bounds 2 -7 7 Points: 15 + PW_GRID| Bounds 3 -9 8 Points: 18 + PW_GRID| Volume element (a.u.^3) 0.4328 Volume (a.u.^3) 1752.8188 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 112.5 165 90 + PW_GRID| G-Rays 7.5 11 6 + PW_GRID| Real Space Points 112.5 162 72 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -40 39 Points: 80 + RS_GRID| Bounds 2 -40 39 Points: 80 + RS_GRID| Bounds 3 -45 44 Points: 90 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -22 22 Points: 45 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -27 26 Points: 54 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -12 12 Points: 25 + RS_GRID| Bounds 2 -13 13 Points: 27 + RS_GRID| Bounds 3 -15 14 Points: 30 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -7 7 Points: 15 + RS_GRID| Bounds 2 -7 7 Points: 15 + RS_GRID| Bounds 3 -9 8 Points: 18 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 18 + Number of occupied orbitals: 18 + Number of molecular orbitals: 48 + + Spin 2 + + Number of electrons: 18 + Number of occupied orbitals: 18 + Number of molecular orbitals: 48 + + Number of orbital functions: 91 + Number of independent orbital functions: 91 + + 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: Si + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 4.00 + Total number of electrons 14.00 + Multiplicity not specified + S [ 2.00 2.00] 2.00 + P [ 6.00] 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.526541E-01 -3.659692963728 + 2 0.125823E-01 -3.661785675622 + 3 0.408986E-04 -3.661911567360 + 4 0.675570E-07 -3.661911568709 + + Energy components [Hartree] Total Energy :: -3.661911568709 + Band Energy :: -0.941881516273 + Kinetic Energy :: 1.409736465412 + Potential Energy :: -5.071648034121 + Virial (-V/T) :: 3.597585902439 + Core Energy :: -5.690149137281 + XC Energy :: -0.992569238249 + Coulomb Energy :: 3.020806806821 + Total Pseudopotential Energy :: -7.143143335066 + Local Pseudopotential Energy :: -8.006124475851 + Nonlocal Pseudopotential Energy :: 0.862981140786 + Confinement :: 0.432577323720 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.357276 -9.721984 + + 1 1 2.000 -0.113664 -3.092965 + + + Total Electron Density at R=0: 0.000026 + + 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 :: -27.410650992750 + 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 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 18 18.000 1.000 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 18 18.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 NoMix/Diag. 0.30E+00 0.6 0.34343450 -75.4270945834 -7.54E+01 + 2 Broy./Diag. 0.30E+00 0.6 0.59867125 -69.5923416441 5.83E+00 + 3 Broy./Diag. 0.30E+00 0.6 0.57406216 -80.4349605813 -1.08E+01 + 4 Broy./Diag. 0.30E+00 0.6 0.13874271 -73.7083747849 6.73E+00 + 5 Broy./Diag. 0.30E+00 0.6 0.14070568 -75.2803835194 -1.57E+00 + 6 Broy./Diag. 0.30E+00 0.6 0.08508749 -76.1347374941 -8.54E-01 + 7 Broy./Diag. 0.30E+00 0.6 0.10689988 -75.1591645438 9.76E-01 + 8 Broy./Diag. 0.30E+00 0.6 0.04431398 -76.2169394492 -1.06E+00 + 9 Broy./Diag. 0.30E+00 0.6 0.00896521 -75.7174004471 5.00E-01 + 10 Broy./Diag. 0.30E+00 0.6 0.02857493 -75.7824927826 -6.51E-02 + 11 Broy./Diag. 0.30E+00 0.6 0.01249593 -75.4942706133 2.88E-01 + 12 Broy./Diag. 0.30E+00 0.6 0.00119322 -75.6216766063 -1.27E-01 + 13 Broy./Diag. 0.30E+00 0.6 0.00015555 -75.6350410209 -1.34E-02 + 14 Broy./Diag. 0.30E+00 0.6 0.00017861 -75.6354303307 -3.89E-04 + 15 Broy./Diag. 0.30E+00 0.6 0.00039535 -75.6378574062 -2.43E-03 + 16 Broy./Diag. 0.30E+00 0.6 0.00021924 -75.6326982801 5.16E-03 + 17 Broy./Diag. 0.30E+00 0.6 0.00007993 -75.6346701476 -1.97E-03 + 18 Broy./Diag. 0.30E+00 0.6 0.00002862 -75.6353209873 -6.51E-04 + 19 Broy./Diag. 0.30E+00 0.6 0.00000357 -75.6350264390 2.95E-04 + 20 Broy./Diag. 0.30E+00 0.7 0.00000095 -75.6350006470 2.58E-05 + + *** SCF run converged in 20 steps *** + + + Electronic density on regular grids: -36.0000000000 0.0000000000 + Core density on regular grids: 36.0000000000 -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: 0.00000000110984 + Self energy of the core charge distribution: -196.87880560041856 + Core Hamiltonian energy: 52.56646969545022 + Hartree energy: 85.74596129465860 + Exchange-correlation energy: -17.04312692891280 + Dispersion energy: -0.01938536623107 + Electronic entropic energy: -0.00611374814844 + Fermi energy: -0.05876149842786 + + Total energy: -75.63500064700341 + + Integrated spin density: -0.0000000000 + Integrated absolute spin density: 0.0000000000 + + *** WARNING in qs_scf_post_gpw.F:1836 :: Spin contamination estimate not *** + *** implemented for k-points. *** + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 Si 1 1.860184 1.860184 0.279632 -0.000000 + 2 Si 1 1.711402 1.711402 0.577195 -0.000000 + 3 Si 1 1.769651 1.769651 0.460698 -0.000000 + 4 O 2 3.089597 3.089597 -0.179194 -0.000000 + 5 O 2 3.075665 3.075665 -0.151330 0.000000 + 6 O 2 3.264287 3.264287 -0.528574 -0.000000 + 7 O 2 3.229214 3.229214 -0.458428 -0.000000 + # Total charge and spin 18.000000 18.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 Si 1 4.000 1.857 1.857 -0.000 0.285 + 2 Si 1 4.000 1.783 1.783 -0.000 0.435 + 3 Si 1 4.000 1.803 1.803 -0.000 0.395 + 4 O 2 6.000 3.090 3.090 -0.000 -0.180 + 5 O 2 6.000 3.065 3.065 0.000 -0.130 + 6 O 2 6.000 3.216 3.216 -0.000 -0.433 + 7 O 2 6.000 3.186 3.186 -0.000 -0.372 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -75.635018016343565 + + FORCES| Atomic forces [hartree/bohr] + FORCES| Atom x y z |f| + FORCES| 1 -3.40302940E-02 -1.67644307E-03 5.90771332E-03 3.45799429E-02 + FORCES| 2 6.47465639E-02 9.88416419E-03 2.48119380E-02 7.00388928E-02 + FORCES| 3 -4.83648422E-02 1.36927757E-02 2.66190814E-02 5.68790433E-02 + FORCES| 4 5.27703165E-02 -5.77395481E-02 1.19902253E-02 7.91348673E-02 + FORCES| 5 -3.97358119E-02 7.18176974E-02 -3.35212397E-02 8.86588400E-02 + FORCES| 6 -9.34039359E-03 6.19803259E-03 -4.52337942E-02 4.66020890E-02 + FORCES| 7 1.53241716E-02 -3.83209519E-02 1.04950110E-02 4.25848664E-02 + FORCES| Sum 1.36971023E-03 3.85572672E-03 1.06893507E-03 + FORCES| Total atomic force 4.22910828E-03 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 0.000000E+00 0.0% 0.0% 0.0% + flops max/rank 0.000000E+00 0.0% 0.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 0 0.0% 0.0% 0.0% + number of processed stacks 0 0.0% 0.0% 0.0% + average stack size 0.0 0.0 0.0 + marketing flops 0.000000E+00 + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Bcast 1 12. + MP_Allreduce 19 21. + MP_Alltoall 297720 4319. + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - DBM STATISTICS - + - - + ------------------------------------------------------------------------------- + M x N x K COUNT PERCENT + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - GRID STATISTICS - + - - + ------------------------------------------------------------------------------- + LP KERNEL BACKEND COUNT PERCENT + 4 collocate ortho CPU 138306 49.99% + 4 integrate ortho CPU 131720 47.61% + 5 integrate ortho CPU 6586 2.38% + 0 collocate general CPU 14 0.01% + 0 integrate general CPU 14 0.01% + 1 integrate general CPU 7 0.00% + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 421 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 120706 cutoff [a.u.] 225.00 + count for grid 2: 99368 cutoff [a.u.] 75.00 + count for grid 3: 67741 cutoff [a.u.] 25.00 + count for grid 4: 13559 cutoff [a.u.] 8.33 + total gridlevel count : 301374 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 5 + MP_Bcast 131888 2935. + MP_Allreduce 10310 158. + MP_Sync 4 + MP_Alltoall 902 631956. + MP_SendRecv 6090 54848. + MP_ISendRecv 5985 56815. + MP_Wait 95045 + MP_comm_split 2 + MP_ISend 94260 516. + MP_IRecv 158880 310. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 2025.2, the CP2K developers group (2025). + CP2K is freely available from https://www.cp2k.org/ . + + T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. + Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. + Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. + Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. + Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. + Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, + J. VandeVondele, M. Krack, J. Hutter. + J. Chem. Phys. 152, 194103 (2020). + CP2K: An electronic structure and molecular dynamics software package - + Quickstep: Efficient and accurate electronic structure calculations. + https://doi.org/10.1063/5.0007045 + + A. Togo, I. Tanaka. + arXiv, 1808.01590 (2018). + Spglib : a software library for crystal symmetry search. + + L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme. + Phys. Chem. Chem. Phys. 19, 32184-32215 (2017). + A look at the density functional theory zoo with the advanced GMTKN55 database + for general main group thermochemistry, kinetics and noncovalent interactions. + https://doi.org/10.1039/C7CP04913G + + 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 + + J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. + WIREs Comput Mol Sci. 4, 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://doi.org/10.1002/wcms.1159 + + U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. + Parallel Comput. 40, 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse row + library. + https://doi.org/10.1016/j.parco.2014.03.012 + + S. Grimme, S. Ehrlich, L. Goerigk. + J. Comput. Chem. 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional + theory. + https://doi.org/10.1002/jcc.21759 + + S. Grimme, J. Antony, S. Ehrlich, H. Krieg. + J. Chem. Phys. 132, 154104 (2010). + A consistent and accurate ab initio parametrization of density functional + dispersion correction (DFT-D) for the 94 elements H-Pu. + https://doi.org/10.1063/1.3382344 + + J. VandeVondele, J. Hutter. + J. Chem. Phys. 127, 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in gas and + condensed phases. + https://doi.org/10.1063/1.2770708 + + J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. + Comput. Phys. Commun. 167, 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a mixed + Gaussian and plane waves approach. + https://doi.org/10.1016/j.cpc.2004.12.014 + + M. Krack. + Theor. Chem. Acc. 114, 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://doi.org/10.1007/s00214-005-0655-y + + M. Frigo, S. G. Johnson. + Proc. IEEE 93, 216-231 (2005). + The design and implementation of FFTW3. + https://doi.org/10.1109/JPROC.2004.840301 + + C. Hartwigsen, S. Goedecker, J. Hutter. + Phys. Rev. B 58, 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://doi.org/10.1103/PhysRevB.58.3641 + + G. Lippert, J. Hutter, M. Parrinello. + Mol. Phys. 92, 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://doi.org/10.1080/002689797170220 + + S. Goedecker, M. Teter, J. Hutter. + Phys. Rev. B 54, 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://doi.org/10.1103/PhysRevB.54.1703 + + J. P. Perdew, K. Burke, M. Ernzerhof. + Phys. Rev. Lett. 77, 3865-3868 (1996). + Generalized gradient approximation made simple. + https://doi.org/10.1103/PhysRevLett.77.3865 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.005 0.009 12.223 12.224 + qs_forces 1 2.0 0.000 0.000 12.059 12.060 + qs_energies 1 3.0 0.001 0.001 11.885 11.885 + scf_env_do_scf 1 4.0 0.000 0.000 11.651 11.651 + scf_env_do_scf_inner_loop 20 5.0 0.002 0.004 11.651 11.651 + qs_scf_new_mos_kp 20 6.0 0.000 0.000 8.551 8.612 + do_general_diag_kp 20 7.0 0.046 0.048 8.551 8.612 + copy_dbcsr_to_fm 14400 8.0 0.086 0.090 3.184 3.245 + dbcsr_complete_redistribute 21960 9.3 0.439 0.459 2.861 2.969 + mp_alltoall_i22 50760 9.8 2.194 2.607 2.194 2.607 + dbcsr_desymmetrize_deep 28800 8.5 0.272 0.292 2.365 2.590 + rebuild_ks_matrix 21 6.9 0.000 0.000 1.592 1.949 + qs_ks_build_kohn_sham_matrix 21 7.9 0.006 0.006 1.592 1.949 + qs_ks_update_qs_env 20 6.0 0.000 0.000 1.555 1.885 + kpoint_density_transform 21 7.9 0.016 0.017 1.794 1.797 + cp_fm_start_copy_general 21960 8.3 0.167 0.276 1.597 1.610 + sum_up_and_integrate 21 8.9 0.000 0.000 1.012 1.366 + integrate_v_rspace 42 9.9 0.002 0.004 1.009 1.364 + qs_rho_update_rho_low 21 6.0 0.000 0.000 1.238 1.238 + calculate_rho_elec 42 7.0 0.005 0.008 1.237 1.238 + mp_allgather_i 43920 9.3 1.051 1.084 1.051 1.084 + density_rs2pw 42 8.0 0.001 0.002 0.957 1.084 + fft_wrap_pw1pw2 732 11.0 0.005 0.006 0.930 1.005 + copy_fm_to_dbcsr 7560 8.9 0.024 0.025 0.935 0.995 + transfer_rs2pw 170 9.0 0.002 0.003 0.851 0.974 + potential_pw2rs 42 10.9 0.001 0.001 0.875 0.943 + fft_wrap_pw1pw2_230 480 12.4 0.015 0.017 0.864 0.939 + fft3d_ps 732 13.0 0.175 0.229 0.831 0.908 + transfer_rs2pw_230 44 9.9 0.104 0.114 0.772 0.906 + grid_integrate_task_list 42 10.9 0.133 0.842 0.133 0.842 + mp_sendrecv_dv 5950 11.0 0.722 0.841 0.722 0.841 + grid_collocate_task_list 42 8.0 0.264 0.814 0.264 0.814 + mp_cart_sub 28804 10.0 0.764 0.768 0.764 0.768 + rskp_transform 7200 8.0 0.139 0.767 0.139 0.767 + cp_cfm_geeig 200 8.0 0.002 0.002 0.684 0.701 + mp_alltoall_z22v 732 15.0 0.589 0.682 0.589 0.682 + yz_to_x 253 14.4 0.010 0.013 0.490 0.577 + cp_cfm_heevd 200 9.0 0.000 0.000 0.545 0.562 + cp_cfm_heevd_base 200 10.0 0.544 0.562 0.544 0.562 + qs_vxc_create 21 8.9 0.000 0.000 0.509 0.512 + xc_vxc_pw_create 21 9.9 0.010 0.013 0.509 0.511 + transfer_pw2rs 171 11.8 0.001 0.002 0.470 0.472 + dbcsr_finalize 54428 9.7 0.096 0.100 0.395 0.423 + mp_cart_create 14406 10.0 0.359 0.372 0.359 0.372 + transfer_pw2rs_230 45 12.6 0.200 0.224 0.330 0.359 + transform_dmat 3780 8.9 0.062 0.356 0.062 0.356 + xc_pw_derive 252 11.9 0.001 0.001 0.316 0.334 + gspace_mixing 19 6.0 0.004 0.005 0.323 0.323 + xc_rho_set_and_dset_create 21 10.9 0.013 0.017 0.268 0.305 + mp_bcast_iv 87856 9.3 0.252 0.270 0.252 0.270 + broyden_mixing 19 7.0 0.200 0.224 0.264 0.265 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2026-02-06 10:58:47.586 + ***** ** *** *** ** PROGRAM RAN ON cn4 + ** **** ****** PROGRAM RAN BY liuce + ***** ** ** ** ** PROGRAM PROCESS ID 578900 + **** ** ******* ** PROGRAM STOPPED IN /home/liuce/Cu-SSZ-13/dataset/label/S + i-O/group1/003