From 2acee28932cf8f1916abafecf007e14a7f0ec374 Mon Sep 17 00:00:00 2001 From: "Zhu, Jia-Xin" Date: Thu, 24 Sep 2026 15:29:59 +0200 Subject: [PATCH 1/2] feat(cp2k): parse STRESS| stress tensor block in cp2k/output Newer CP2K prints the stress as STRESS| Analytical stress tensor [bar] STRESS| x y z STRESS| x -2.60150458500E+04 ... instead of the old "STRESS TENSOR [GPa]" block, so cp2k/output dropped virials for these outputs without warning. Read the x/y/z rows of the Analytical or Numerical tensor (skipping the eigenvector rows that follow), convert from the printed STRESS_UNIT (bar by default, or GPa) to GPa, and reuse the existing virial conversion. An unknown unit raises instead of producing wrong virials. Adds a real CP2K 2025.2 ENERGY_FORCE output (host/user/path lines anonymized) as a regression fixture, plus synthetic tests checking that the GPa and bar STRESS| blocks give the same virial as the legacy block. Co-Authored-By: Claude Opus 5.5 --- dpdata/formats/cp2k/output.py | 23 + tests/cp2k/cp2k_2025_2_output/cp2k_output | 4927 +++++++++++++++++ .../cp2k_2025_2_output/deepmd/set.000/box.npy | Bin 0 -> 200 bytes .../deepmd/set.000/coord.npy | Bin 0 -> 21872 bytes .../deepmd/set.000/energy.npy | Bin 0 -> 136 bytes .../deepmd/set.000/force.npy | Bin 0 -> 21872 bytes .../deepmd/set.000/virial.npy | Bin 0 -> 200 bytes tests/cp2k/cp2k_2025_2_output/deepmd/type.raw | 906 +++ .../cp2k_2025_2_output/deepmd/type_map.raw | 3 + tests/test_cp2k_2025_output.py | 111 +- 10 files changed, 5963 insertions(+), 7 deletions(-) create mode 100644 tests/cp2k/cp2k_2025_2_output/cp2k_output create mode 100644 tests/cp2k/cp2k_2025_2_output/deepmd/set.000/box.npy create mode 100644 tests/cp2k/cp2k_2025_2_output/deepmd/set.000/coord.npy create mode 100644 tests/cp2k/cp2k_2025_2_output/deepmd/set.000/energy.npy create mode 100644 tests/cp2k/cp2k_2025_2_output/deepmd/set.000/force.npy create mode 100644 tests/cp2k/cp2k_2025_2_output/deepmd/set.000/virial.npy create mode 100644 tests/cp2k/cp2k_2025_2_output/deepmd/type.raw create mode 100644 tests/cp2k/cp2k_2025_2_output/deepmd/type_map.raw diff --git a/dpdata/formats/cp2k/output.py b/dpdata/formats/cp2k/output.py index f2d85002..689dd942 100644 --- a/dpdata/formats/cp2k/output.py +++ b/dpdata/formats/cp2k/output.py @@ -26,6 +26,13 @@ avail_patterns = [] avail_patterns.append(re.compile(r"^ INITIAL POTENTIAL ENERGY")) avail_patterns.append(re.compile(r"^ ENSEMBLE TYPE")) +# Newer CP2K stress block (STRESS| prefix), in STRESS_UNIT (bar by default, or GPa): +# STRESS| Analytical stress tensor [bar] +# STRESS| x y z +# STRESS| x -2.60150458500E+04 -8.76461756245E+02 -2.91228225972E+02 +stress_block_pattern = re.compile( + r"^ STRESS\|\s+(?:Analytical|Numerical) stress tensor \[(?P[^\]]+)\]" +) class Cp2kSystems: @@ -393,6 +400,7 @@ def get_frames(fname): coord = [] force = [] stress = [] + stress_block_idx = None fp = open(fname) # check if output is converged, if not, return sys = 0 @@ -491,6 +499,21 @@ def get_frames(fname): stress_flag = False else: stress.append(ii.split()[1:4]) + # newer STRESS| format: header, column labels, then the x/y/z rows; + # the eigenvector rows that follow are not part of the tensor. + stress_block = stress_block_pattern.match(ii) + if stress_block: + stress = [] + stress_block_idx = idx + stress_unit = stress_block.group("unit") + try: + stress_to_gpa = PressureConversion(stress_unit, "GPa").value() + except (IndexError, ValueError, KeyError) as e: + raise RuntimeError( + f"Unsupported CP2K stress unit [{stress_unit}]: {ii.strip()}" + ) from e + elif stress_block_idx is not None and 2 <= idx - stress_block_idx <= 4: + stress.append([float(v) * stress_to_gpa for v in ii.split()[2:5]]) fp.close() assert coord, "cannot find coords" diff --git a/tests/cp2k/cp2k_2025_2_output/cp2k_output b/tests/cp2k/cp2k_2025_2_output/cp2k_output new file mode 100644 index 00000000..8c066933 --- /dev/null +++ b/tests/cp2k/cp2k_2025_2_output/cp2k_output @@ -0,0 +1,4927 @@ + DBCSR| CPU Multiplication driver XSMM (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 256 + 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 2026-06-17 17:24:56.185 + ***** ** *** *** ** PROGRAM STARTED ON hostname + ** **** ****** PROGRAM STARTED BY user + ***** ** ** ** ** PROGRAM PROCESS ID 12345 + **** ** ******* ** PROGRAM STARTED IN /path/to/workdir + + CP2K| version string: CP2K version 2025.2 + CP2K| source code revision number: git:3158929 + CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 xsmm pl + CP2K| umed2 has_ieee_exceptions spglib libdftd4 libvori libbqb libsm + CP2K| meagol + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Thu Apr 2 10:54:57 AM CEST 2026 + CP2K| Program compiled on hostname + CP2K| Program compiled for Linux-x86_64-foss + CP2K| Data directory path /path/to/cp2k/data + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name coord.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name CP2K + 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 16 + GLOBAL| Orthonormality check for eigenvectors DISABLED + GLOBAL| Matrix multiplication library ScaLAPACK + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Grid backend AUTO + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 256 + 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 EPYC 7742 64-Core Processor + GLOBAL| CPUID 1002 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 527617168 527617168 527617176 527617172 + MEMORY| MemFree 485491940 485491940 486176796 485834368 + MEMORY| Buffers 0 0 0 0 + MEMORY| Cached 3287016 3273412 3287016 3280214 + MEMORY| Slab 1094088 1094088 1098108 1096098 + MEMORY| SReclaimable 168736 168736 170860 169798 + MEMORY| MemLikelyFree 488947692 488947692 489621068 489284380 + + + *** 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]: 10221.793792 + CELL_TOP| Vector a [angstrom 16.869 0.000 0.000 |a| = 16.869000 + CELL_TOP| Vector b [angstrom -8.434 14.609 0.000 |b| = 16.869000 + CELL_TOP| Vector c [angstrom 0.000 0.000 41.478 |c| = 41.478000 + 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]: 120.000000 + CELL_TOP| Numerically orthorhombic: NO + CELL_TOP| Periodicity XYZ + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 10221.793792 + CELL| Vector a [angstrom]: 16.869 0.000 0.000 |a| = 16.869000 + CELL| Vector b [angstrom]: -8.434 14.609 0.000 |b| = 16.869000 + CELL| Vector c [angstrom]: 0.000 0.000 41.478 |c| = 41.478000 + CELL| Angle (b,c), alpha [degree]: 90.000000 + CELL| Angle (a,c), beta [degree]: 90.000000 + CELL| Angle (a,b), gamma [degree]: 120.000000 + CELL| Numerically orthorhombic: NO + CELL| Periodicity XYZ + + CELL_REF| Volume [angstrom^3]: 10221.793792 + CELL_REF| Vector a [angstrom 16.869 0.000 0.000 |a| = 16.869000 + CELL_REF| Vector b [angstrom -8.434 14.609 0.000 |b| = 16.869000 + CELL_REF| Vector c [angstrom 0.000 0.000 41.478 |c| = 41.478000 + 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]: 120.000000 + CELL_REF| Numerically orthorhombic: NO + CELL_REF| Periodicity XYZ + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000-2025) ** + ** 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} + + 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| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + 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.]: 200.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 + QS| 2) grid level 66.7 + QS| 3) grid level 22.2 + QS| 4) grid level 7.4 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 20.0 + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: O Number of atoms: 230 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + 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: 460 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + 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 + + 3. Atomic kind: Pt Number of atoms: 216 + + Orbital Basis Set DZVP-A5-Q10-323-MOL-T1-DERIVED_SET-1 + + Number of orbital shell sets: 1 + Number of orbital shells: 6 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 23 + Number of spherical basis functions: 20 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.521825 0.177473 + 1.453920 -0.063399 + 0.614053 -0.407089 + 0.232656 0.262254 + 0.074788 0.047371 + + 1 2 3s 2.521825 -0.049056 + 1.453920 0.044904 + 0.614053 -0.009756 + 0.232656 -0.144709 + 0.074788 0.144085 + + 1 3 3px 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + 1 3 3py 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + 1 3 3pz 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + + 1 4 4dx2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + 1 4 4dxy 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dxz 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dy2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + 1 4 4dyz 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dz2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + + 1 5 5dx2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + 1 5 5dxy 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dxz 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dy2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + 1 5 5dyz 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dz2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + + 1 6 6dx2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + 1 6 6dxy 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dxz 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dy2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + 1 6 6dyz 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dz2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + + Atomic covalent radius [Angstrom]: 1.300 + + Atomic van der Waals radius [Angstrom]: 1.750 + + GTH Potential information for GTH-PBE-q10 + + 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: 1.317676 + Electronic configuration (s p d ...): 1 0 9 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.616000 11.313635 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.550904 4.733491 -1.784594 + -1.784594 2.303901 + 1 0.674138 2.534798 -1.778066 + -1.778066 2.103836 + 2 0.457392 -7.264011 2.558665 + 2.558665 -2.901253 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 906 + - Shell sets: 906 + - Shells: 3826 + - Primitive Cartesian functions: 4530 + - Cartesian basis functions: 10488 + - Spherical basis functions: 9610 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 4 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM + + Atom Kind Element X Y Z Z(eff) Mass + 1 1 O 8 9.174510 6.326250 12.029463 6.0000 15.9994 + 2 2 H 1 8.649450 7.130010 11.737763 1.0000 1.0079 + 3 2 H 1 8.641790 5.551300 11.849763 1.0000 1.0079 + 4 1 O 8 12.916600 3.293810 16.835863 6.0000 15.9994 + 5 2 H 1 12.740200 4.094620 16.271963 1.0000 1.0079 + 6 2 H 1 12.308700 2.553300 16.559463 1.0000 1.0079 + 7 1 O 8 8.195820 2.613530 21.114063 6.0000 15.9994 + 8 2 H 1 7.470810 2.003260 21.258063 1.0000 1.0079 + 9 2 H 1 8.279780 3.299670 21.807563 1.0000 1.0079 + 10 1 O 8 1.088830 4.704690 29.796763 6.0000 15.9994 + 11 2 H 1 2.026690 5.079820 29.851563 1.0000 1.0079 + 12 2 H 1 0.644617 5.044010 30.640463 1.0000 1.0079 + 13 1 O 8 13.693400 2.727550 24.814963 6.0000 15.9994 + 14 2 H 1 12.951600 2.421920 24.268363 1.0000 1.0079 + 15 2 H 1 14.564900 2.538160 24.377063 1.0000 1.0079 + 16 1 O 8 -3.361830 13.333700 11.560963 6.0000 15.9994 + 17 2 H 1 -3.737650 13.341300 10.649963 1.0000 1.0079 + 18 2 H 1 -3.301800 12.338100 11.637363 1.0000 1.0079 + 19 1 O 8 2.204890 10.329100 9.830263 6.0000 15.9994 + 20 2 H 1 2.903630 10.110800 9.202163 1.0000 1.0079 + 21 2 H 1 1.879120 11.200200 9.527063 1.0000 1.0079 + 22 1 O 8 3.107940 14.166300 21.290363 6.0000 15.9994 + 23 2 H 1 2.602920 13.703300 22.006163 1.0000 1.0079 + 24 2 H 1 10.894700 0.070407 20.791963 1.0000 1.0079 + 25 1 O 8 1.544780 0.995598 19.710963 6.0000 15.9994 + 26 2 H 1 0.496201 1.135920 19.742963 1.0000 1.0079 + 27 2 H 1 1.669310 0.007854 19.670563 1.0000 1.0079 + 28 1 O 8 12.201200 5.006620 29.785863 6.0000 15.9994 + 29 2 H 1 11.557500 4.860740 30.472063 1.0000 1.0079 + 30 2 H 1 11.799500 5.811410 29.255163 1.0000 1.0079 + 31 1 O 8 6.082820 6.016360 11.549263 6.0000 15.9994 + 32 2 H 1 5.342950 5.879060 12.134963 1.0000 1.0079 + 33 2 H 1 6.477920 6.939550 11.693963 1.0000 1.0079 + 34 1 O 8 8.642960 9.861410 26.053163 6.0000 15.9994 + 35 2 H 1 8.047560 9.917290 25.287563 1.0000 1.0079 + 36 2 H 1 8.694950 8.909670 26.147263 1.0000 1.0079 + 37 1 O 8 12.253400 5.608120 15.605463 6.0000 15.9994 + 38 2 H 1 12.806100 5.364040 14.840463 1.0000 1.0079 + 39 2 H 1 12.958800 6.317600 16.062263 1.0000 1.0079 + 40 1 O 8 8.333090 11.561200 8.694763 6.0000 15.9994 + 41 2 H 1 9.399650 11.491200 8.847663 1.0000 1.0079 + 42 2 H 1 8.064170 12.505100 8.809763 1.0000 1.0079 + 43 1 O 8 12.370200 5.112810 26.165763 6.0000 15.9994 + 44 2 H 1 12.754800 5.814200 26.726963 1.0000 1.0079 + 45 2 H 1 13.114900 4.771290 25.644363 1.0000 1.0079 + 46 1 O 8 -0.353228 4.153180 27.584363 6.0000 15.9994 + 47 2 H 1 0.086339 3.544060 26.841263 1.0000 1.0079 + 48 2 H 1 0.371486 4.318910 28.298263 1.0000 1.0079 + 49 1 O 8 -1.108610 12.754100 22.251163 6.0000 15.9994 + 50 2 H 1 -1.871880 13.232000 22.624163 1.0000 1.0079 + 51 2 H 1 -1.400080 11.769100 22.153563 1.0000 1.0079 + 52 1 O 8 5.080780 3.899190 28.558163 6.0000 15.9994 + 53 2 H 1 5.215520 3.806240 27.548763 1.0000 1.0079 + 54 2 H 1 5.187190 3.066520 29.110963 1.0000 1.0079 + 55 1 O 8 -4.017000 8.829170 27.875263 6.0000 15.9994 + 56 2 H 1 -3.518970 8.475910 28.693363 1.0000 1.0079 + 57 2 H 1 -3.988100 9.808610 27.999463 1.0000 1.0079 + 58 1 O 8 8.424190 9.541620 30.973763 6.0000 15.9994 + 59 2 H 1 8.574770 9.954630 30.052163 1.0000 1.0079 + 60 2 H 1 9.314790 9.154860 31.144963 1.0000 1.0079 + 61 1 O 8 -6.870400 13.264000 25.794663 6.0000 15.9994 + 62 2 H 1 -6.911370 12.381500 25.478063 1.0000 1.0079 + 63 2 H 1 9.014440 13.432700 25.936963 1.0000 1.0079 + 64 1 O 8 -1.014020 2.084000 9.802663 6.0000 15.9994 + 65 2 H 1 -0.698093 2.631810 9.020363 1.0000 1.0079 + 66 2 H 1 14.884800 1.802510 9.563863 1.0000 1.0079 + 67 1 O 8 13.312000 0.167064 14.094963 6.0000 15.9994 + 68 2 H 1 4.260910 14.379100 14.735863 1.0000 1.0079 + 69 2 H 1 12.687300 0.426821 13.358563 1.0000 1.0079 + 70 1 O 8 -3.048440 11.056500 17.582263 6.0000 15.9994 + 71 2 H 1 -2.137790 11.416300 17.719663 1.0000 1.0079 + 72 2 H 1 -2.808770 10.500800 16.723163 1.0000 1.0079 + 73 1 O 8 1.901660 7.357810 21.271663 6.0000 15.9994 + 74 2 H 1 2.187520 6.498760 21.676163 1.0000 1.0079 + 75 2 H 1 1.318480 7.769050 21.974063 1.0000 1.0079 + 76 1 O 8 -6.096960 12.751700 32.023563 6.0000 15.9994 + 77 2 H 1 -6.061390 12.727600 30.994563 1.0000 1.0079 + 78 2 H 1 -6.458310 13.709500 32.280463 1.0000 1.0079 + 79 1 O 8 2.699100 3.096420 16.045463 6.0000 15.9994 + 80 2 H 1 1.773960 3.229700 16.471963 1.0000 1.0079 + 81 2 H 1 2.627580 3.310190 15.101663 1.0000 1.0079 + 82 1 O 8 9.340510 8.842140 14.802863 6.0000 15.9994 + 83 2 H 1 8.606510 9.157940 14.221763 1.0000 1.0079 + 84 2 H 1 9.492860 7.895850 14.511163 1.0000 1.0079 + 85 1 O 8 -0.859751 9.825650 13.473263 6.0000 15.9994 + 86 2 H 1 0.034693 10.316400 13.459463 1.0000 1.0079 + 87 2 H 1 -0.653190 8.898220 13.225863 1.0000 1.0079 + 88 1 O 8 15.601100 1.423880 14.386963 6.0000 15.9994 + 89 2 H 1 -0.893083 2.007820 13.664463 1.0000 1.0079 + 90 2 H 1 14.751700 1.023940 14.054863 1.0000 1.0079 + 91 1 O 8 4.582080 1.646750 32.657663 6.0000 15.9994 + 92 2 H 1 5.340030 1.936340 33.269663 1.0000 1.0079 + 93 2 H 1 4.352450 0.762901 33.080363 1.0000 1.0079 + 94 1 O 8 7.614210 8.239710 11.384963 6.0000 15.9994 + 95 2 H 1 7.448240 8.455680 10.413563 1.0000 1.0079 + 96 2 H 1 7.337560 9.037020 11.873963 1.0000 1.0079 + 97 1 O 8 2.632740 0.576756 15.347563 6.0000 15.9994 + 98 2 H 1 2.614320 1.559520 15.613763 1.0000 1.0079 + 99 2 H 1 3.332090 0.134979 15.818063 1.0000 1.0079 + 100 1 O 8 1.228840 0.554192 32.377363 6.0000 15.9994 + 101 2 H 1 1.318660 1.308070 31.696363 1.0000 1.0079 + 102 2 H 1 1.286870 0.965571 33.298363 1.0000 1.0079 + 103 1 O 8 15.798900 1.423550 19.649963 6.0000 15.9994 + 104 2 H 1 15.716700 1.633860 18.685263 1.0000 1.0079 + 105 2 H 1 -1.120390 2.285520 20.130963 1.0000 1.0079 + 106 1 O 8 0.044635 7.187700 12.946963 6.0000 15.9994 + 107 2 H 1 0.825804 6.884550 12.472863 1.0000 1.0079 + 108 2 H 1 -0.570680 6.567030 12.378463 1.0000 1.0079 + 109 1 O 8 12.943600 1.788970 9.561863 6.0000 15.9994 + 110 2 H 1 12.198800 1.335980 10.140563 1.0000 1.0079 + 111 2 H 1 12.825600 1.516910 8.636363 1.0000 1.0079 + 112 1 O 8 4.959000 4.670280 14.087263 6.0000 15.9994 + 113 2 H 1 5.508250 5.449760 14.310063 1.0000 1.0079 + 114 2 H 1 4.042800 4.945260 14.248963 1.0000 1.0079 + 115 1 O 8 0.877619 12.805400 9.361063 6.0000 15.9994 + 116 2 H 1 0.780394 13.488700 10.072663 1.0000 1.0079 + 117 2 H 1 -0.027781 12.643500 8.949563 1.0000 1.0079 + 118 1 O 8 2.112570 7.167740 26.167363 6.0000 15.9994 + 119 2 H 1 1.250160 6.834190 26.468363 1.0000 1.0079 + 120 2 H 1 1.851730 7.988860 25.640663 1.0000 1.0079 + 121 1 O 8 0.745577 4.805280 19.303463 6.0000 15.9994 + 122 2 H 1 1.554220 5.095540 19.670463 1.0000 1.0079 + 123 2 H 1 0.784668 4.352650 18.389763 1.0000 1.0079 + 124 1 O 8 3.133350 0.694604 28.804063 6.0000 15.9994 + 125 2 H 1 -5.470120 14.393300 29.018463 1.0000 1.0079 + 126 2 H 1 2.357270 1.192280 29.207763 1.0000 1.0079 + 127 1 O 8 7.483030 0.062244 15.338763 6.0000 15.9994 + 128 2 H 1 6.742630 0.593977 15.723863 1.0000 1.0079 + 129 2 H 1 -1.237600 14.598600 14.330063 1.0000 1.0079 + 130 1 O 8 2.825790 4.967600 22.372763 6.0000 15.9994 + 131 2 H 1 2.478660 4.780650 23.292963 1.0000 1.0079 + 132 2 H 1 2.833370 4.209660 21.671563 1.0000 1.0079 + 133 1 O 8 2.564490 8.181950 29.230763 6.0000 15.9994 + 134 2 H 1 3.078180 7.292550 29.312763 1.0000 1.0079 + 135 2 H 1 1.627510 7.976460 29.013063 1.0000 1.0079 + 136 1 O 8 8.364920 6.890640 25.802963 6.0000 15.9994 + 137 2 H 1 9.149420 6.717350 25.231763 1.0000 1.0079 + 138 2 H 1 7.545780 6.578960 25.399563 1.0000 1.0079 + 139 1 O 8 6.339960 8.549290 28.458263 6.0000 15.9994 + 140 2 H 1 6.218610 9.369220 29.004763 1.0000 1.0079 + 141 2 H 1 7.057990 7.996320 28.916663 1.0000 1.0079 + 142 1 O 8 4.526450 9.893820 8.560463 6.0000 15.9994 + 143 2 H 1 5.482660 9.519340 8.458363 1.0000 1.0079 + 144 2 H 1 4.541960 10.172700 7.559863 1.0000 1.0079 + 145 1 O 8 -5.222440 10.477700 14.577363 6.0000 15.9994 + 146 2 H 1 10.944300 9.816340 14.433763 1.0000 1.0079 + 147 2 H 1 -5.614460 11.325000 14.170363 1.0000 1.0079 + 148 1 O 8 -3.976010 7.088500 20.156063 6.0000 15.9994 + 149 2 H 1 -4.120820 8.071000 20.263763 1.0000 1.0079 + 150 2 H 1 -3.190120 7.036950 19.552163 1.0000 1.0079 + 151 1 O 8 3.050440 10.388000 12.407163 6.0000 15.9994 + 152 2 H 1 3.729840 11.094300 12.360463 1.0000 1.0079 + 153 2 H 1 2.555020 10.320900 11.523963 1.0000 1.0079 + 154 1 O 8 13.318400 0.490635 33.090163 6.0000 15.9994 + 155 2 H 1 14.256500 0.106315 33.238363 1.0000 1.0079 + 156 2 H 1 13.509800 1.433380 32.803263 1.0000 1.0079 + 157 1 O 8 8.190750 6.693100 28.566563 6.0000 15.9994 + 158 2 H 1 8.227660 5.813610 29.028763 1.0000 1.0079 + 159 2 H 1 7.891970 6.590720 27.567463 1.0000 1.0079 + 160 1 O 8 3.658480 4.630980 18.117063 6.0000 15.9994 + 161 2 H 1 4.405520 5.244460 18.402963 1.0000 1.0079 + 162 2 H 1 3.623410 4.564700 17.137163 1.0000 1.0079 + 163 1 O 8 10.107100 1.253650 19.867363 6.0000 15.9994 + 164 2 H 1 9.431830 1.930530 20.085063 1.0000 1.0079 + 165 2 H 1 10.288800 1.260490 18.880463 1.0000 1.0079 + 166 1 O 8 4.864190 12.837300 9.498263 6.0000 15.9994 + 167 2 H 1 5.755710 13.105100 9.311463 1.0000 1.0079 + 168 2 H 1 4.914410 11.896500 9.269863 1.0000 1.0079 + 169 1 O 8 -5.969760 10.736400 24.187763 6.0000 15.9994 + 170 2 H 1 10.797000 9.821730 24.513563 1.0000 1.0079 + 171 2 H 1 10.646100 10.679200 23.213563 1.0000 1.0079 + 172 1 O 8 10.196100 3.195830 26.537063 6.0000 15.9994 + 173 2 H 1 9.987290 3.112340 27.492963 1.0000 1.0079 + 174 2 H 1 11.073700 3.713910 26.583063 1.0000 1.0079 + 175 1 O 8 8.447110 2.911900 33.292363 6.0000 15.9994 + 176 2 H 1 7.962520 3.619840 32.797163 1.0000 1.0079 + 177 2 H 1 8.150080 1.997500 33.064663 1.0000 1.0079 + 178 1 O 8 -1.949040 10.355600 22.289663 6.0000 15.9994 + 179 2 H 1 -2.687130 10.306100 21.642963 1.0000 1.0079 + 180 2 H 1 -2.371730 10.693200 23.129763 1.0000 1.0079 + 181 1 O 8 9.217200 7.723500 22.240563 6.0000 15.9994 + 182 2 H 1 9.206890 6.965460 21.553063 1.0000 1.0079 + 183 2 H 1 9.780440 7.284970 22.958763 1.0000 1.0079 + 184 1 O 8 6.675590 8.906230 22.292463 6.0000 15.9994 + 185 2 H 1 7.212870 8.086860 22.536263 1.0000 1.0079 + 186 2 H 1 5.922620 8.486690 21.877963 1.0000 1.0079 + 187 1 O 8 -2.823680 9.495390 15.368363 6.0000 15.9994 + 188 2 H 1 -2.035800 9.729220 14.843663 1.0000 1.0079 + 189 2 H 1 -3.629690 9.596160 14.779863 1.0000 1.0079 + 190 1 O 8 7.549880 11.051600 20.806963 6.0000 15.9994 + 191 2 H 1 6.877580 11.793800 20.794563 1.0000 1.0079 + 192 2 H 1 7.265980 10.212600 21.222863 1.0000 1.0079 + 193 1 O 8 10.731100 8.267740 31.436963 6.0000 15.9994 + 194 2 H 1 10.172100 7.529960 31.844663 1.0000 1.0079 + 195 2 H 1 11.249600 7.835310 30.730063 1.0000 1.0079 + 196 1 O 8 -0.013595 5.806190 32.197263 6.0000 15.9994 + 197 2 H 1 -0.978057 5.906540 32.121363 1.0000 1.0079 + 198 2 H 1 0.424612 6.744480 32.123963 1.0000 1.0079 + 199 1 O 8 2.591830 7.183160 15.630763 6.0000 15.9994 + 200 2 H 1 1.684690 6.824520 15.683263 1.0000 1.0079 + 201 2 H 1 2.486640 7.814970 16.386863 1.0000 1.0079 + 202 1 O 8 2.988680 10.779600 23.077663 6.0000 15.9994 + 203 2 H 1 2.456580 11.600400 22.896063 1.0000 1.0079 + 204 2 H 1 3.798150 10.997000 23.572463 1.0000 1.0079 + 205 1 O 8 7.286090 0.368631 9.149763 6.0000 15.9994 + 206 2 H 1 -1.440900 14.359900 8.485363 1.0000 1.0079 + 207 2 H 1 6.726070 0.144366 9.857063 1.0000 1.0079 + 208 1 O 8 10.626000 2.800750 13.359563 6.0000 15.9994 + 209 2 H 1 10.155000 2.303980 14.039163 1.0000 1.0079 + 210 2 H 1 9.957270 3.148190 12.683063 1.0000 1.0079 + 211 1 O 8 5.633170 1.575130 20.647763 6.0000 15.9994 + 212 2 H 1 5.505620 0.998251 21.503763 1.0000 1.0079 + 213 2 H 1 4.849790 2.159780 20.676863 1.0000 1.0079 + 214 1 O 8 5.567570 1.578320 16.579263 6.0000 15.9994 + 215 2 H 1 4.924260 1.062350 17.252263 1.0000 1.0079 + 216 2 H 1 5.141880 2.316120 16.105863 1.0000 1.0079 + 217 1 O 8 2.790350 14.222800 30.826163 6.0000 15.9994 + 218 2 H 1 3.671860 14.120600 30.249563 1.0000 1.0079 + 219 2 H 1 2.084080 13.774600 30.256763 1.0000 1.0079 + 220 1 O 8 2.704920 6.379050 12.035363 6.0000 15.9994 + 221 2 H 1 2.683510 5.544470 12.516863 1.0000 1.0079 + 222 2 H 1 3.060770 7.152540 12.693063 1.0000 1.0079 + 223 1 O 8 -2.840810 6.459990 32.480363 6.0000 15.9994 + 224 2 H 1 13.257700 5.815430 32.297163 1.0000 1.0079 + 225 2 H 1 -2.900200 6.559690 33.428863 1.0000 1.0079 + 226 1 O 8 -7.735010 13.904100 11.330763 6.0000 15.9994 + 227 2 H 1 -7.013900 14.348400 11.818963 1.0000 1.0079 + 228 2 H 1 9.211960 12.981800 11.798663 1.0000 1.0079 + 229 1 O 8 5.470060 12.752500 24.619663 6.0000 15.9994 + 230 2 H 1 4.848360 13.218900 25.204163 1.0000 1.0079 + 231 2 H 1 5.558080 11.787100 24.840963 1.0000 1.0079 + 232 1 O 8 9.531370 6.201530 32.540763 6.0000 15.9994 + 233 2 H 1 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1 5.439880 14.475400 31.110063 1.0000 1.0079 + 652 1 O 8 0.910261 2.752980 25.594263 6.0000 15.9994 + 653 2 H 1 0.345635 2.496630 24.839863 1.0000 1.0079 + 654 2 H 1 1.704000 2.148710 25.805663 1.0000 1.0079 + 655 1 O 8 10.084300 10.612400 33.290263 6.0000 15.9994 + 656 2 H 1 -6.517260 11.547600 32.885063 1.0000 1.0079 + 657 2 H 1 10.627000 9.939030 32.913963 1.0000 1.0079 + 658 1 O 8 0.391092 8.467190 8.998463 6.0000 15.9994 + 659 2 H 1 0.452976 8.413720 7.995863 1.0000 1.0079 + 660 2 H 1 0.972459 9.137740 9.320963 1.0000 1.0079 + 661 1 O 8 -4.980110 9.246530 11.003963 6.0000 15.9994 + 662 2 H 1 11.097700 9.301880 11.598263 1.0000 1.0079 + 663 2 H 1 11.919800 8.209810 10.753863 1.0000 1.0079 + 664 1 O 8 8.025420 4.538730 22.790963 6.0000 15.9994 + 665 2 H 1 7.733480 4.314840 23.756963 1.0000 1.0079 + 666 2 H 1 7.397320 5.113030 22.349763 1.0000 1.0079 + 667 1 O 8 -3.891070 10.073900 20.243663 6.0000 15.9994 + 668 2 H 1 -4.885170 10.237900 20.311363 1.0000 1.0079 + 669 2 H 1 -3.679780 10.523200 19.397763 1.0000 1.0079 + 670 1 O 8 10.625500 2.242840 31.601963 6.0000 15.9994 + 671 2 H 1 10.677500 1.185580 31.434563 1.0000 1.0079 + 672 2 H 1 9.806210 2.402190 32.134963 1.0000 1.0079 + 673 1 O 8 -4.237450 13.013600 9.051463 6.0000 15.9994 + 674 2 H 1 -4.629680 12.090300 9.037863 1.0000 1.0079 + 675 2 H 1 -5.047060 13.653000 8.953563 1.0000 1.0079 + 676 1 O 8 -1.722190 12.139200 8.020063 6.0000 15.9994 + 677 2 H 1 -1.601270 11.309300 8.531863 1.0000 1.0079 + 678 2 H 1 -2.636830 12.493800 8.080163 1.0000 1.0079 + 679 1 O 8 9.496990 2.578220 29.129863 6.0000 15.9994 + 680 2 H 1 9.875740 2.491250 30.030763 1.0000 1.0079 + 681 2 H 1 8.873190 1.774820 29.110263 1.0000 1.0079 + 682 1 O 8 5.300760 1.375880 24.953863 6.0000 15.9994 + 683 2 H 1 5.208420 2.369940 25.095063 1.0000 1.0079 + 684 2 H 1 4.442890 1.065920 25.417563 1.0000 1.0079 + 685 1 O 8 -0.451723 13.645600 19.756063 6.0000 15.9994 + 686 2 H 1 -0.852126 13.306300 20.670163 1.0000 1.0079 + 687 2 H 1 -0.297198 14.558200 19.951563 1.0000 1.0079 + 688 1 O 8 -5.809770 10.720300 8.796563 6.0000 15.9994 + 689 2 H 1 -5.354850 10.117300 9.480063 1.0000 1.0079 + 690 2 H 1 11.019000 10.117400 7.997763 1.0000 1.0079 + 691 3 Pt 78 1.584060 0.649960 35.594340 10.0000 195.0840 + 692 3 Pt 78 4.434340 0.683544 35.656734 10.0000 195.0840 + 693 3 Pt 78 7.175900 0.539680 35.563026 10.0000 195.0840 + 694 3 Pt 78 10.030200 0.625711 35.715870 10.0000 195.0840 + 695 3 Pt 78 12.858600 0.563527 35.649835 10.0000 195.0840 + 696 3 Pt 78 15.811900 0.686076 35.547381 10.0000 195.0840 + 697 3 Pt 78 3.075230 3.153970 35.596689 10.0000 195.0840 + 698 3 Pt 78 5.743530 3.044890 35.750174 10.0000 195.0840 + 699 3 Pt 78 8.594810 3.132310 35.614029 10.0000 195.0840 + 700 3 Pt 78 11.469300 3.018910 35.743983 10.0000 195.0840 + 701 3 Pt 78 14.257900 3.091510 35.803802 10.0000 195.0840 + 702 3 Pt 78 0.302775 3.070660 35.489507 10.0000 195.0840 + 703 3 Pt 78 4.394890 5.678620 35.601392 10.0000 195.0840 + 704 3 Pt 78 7.254810 5.397320 35.773837 10.0000 195.0840 + 705 3 Pt 78 10.140900 5.495300 35.807092 10.0000 195.0840 + 706 3 Pt 78 12.995500 5.589390 35.694202 10.0000 195.0840 + 707 3 Pt 78 -1.188130 5.591810 35.658329 10.0000 195.0840 + 708 3 Pt 78 1.606430 5.521180 35.584696 10.0000 195.0840 + 709 3 Pt 78 5.919260 7.937540 35.641440 10.0000 195.0840 + 710 3 Pt 78 8.717320 7.874930 35.625011 10.0000 195.0840 + 711 3 Pt 78 11.475200 7.884330 35.729450 10.0000 195.0840 + 712 3 Pt 78 -2.507610 8.016220 35.711788 10.0000 195.0840 + 713 3 Pt 78 0.132479 8.021930 35.673826 10.0000 195.0840 + 714 3 Pt 78 2.864800 7.995800 35.639129 10.0000 195.0840 + 715 3 Pt 78 7.337870 10.397000 35.664485 10.0000 195.0840 + 716 3 Pt 78 10.273500 10.344300 35.405337 10.0000 195.0840 + 717 3 Pt 78 -3.945040 10.400600 35.600806 10.0000 195.0840 + 718 3 Pt 78 -1.148880 10.628900 35.612293 10.0000 195.0840 + 719 3 Pt 78 1.595330 10.434600 35.688978 10.0000 195.0840 + 720 3 Pt 78 4.538480 10.454600 35.825448 10.0000 195.0840 + 721 3 Pt 78 8.647840 12.736300 35.692105 10.0000 195.0840 + 722 3 Pt 78 -5.382290 12.883200 35.724529 10.0000 195.0840 + 723 3 Pt 78 -2.564270 12.804200 35.576528 10.0000 195.0840 + 724 3 Pt 78 0.268182 12.819400 35.712792 10.0000 195.0840 + 725 3 Pt 78 3.160600 12.844400 35.726019 10.0000 195.0840 + 726 3 Pt 78 5.893240 12.827500 35.758670 10.0000 195.0840 + 727 3 Pt 78 0.315359 1.567790 37.988773 10.0000 195.0840 + 728 3 Pt 78 3.099660 1.422890 37.944403 10.0000 195.0840 + 729 3 Pt 78 5.884710 1.445490 38.084553 10.0000 195.0840 + 730 3 Pt 78 8.640680 1.451140 37.986213 10.0000 195.0840 + 731 3 Pt 78 11.453100 1.401910 38.095293 10.0000 195.0840 + 732 3 Pt 78 14.274100 1.610760 38.026903 10.0000 195.0840 + 733 3 Pt 78 1.598310 4.000110 37.918783 10.0000 195.0840 + 734 3 Pt 78 4.473810 3.901860 37.880363 10.0000 195.0840 + 735 3 Pt 78 7.255230 3.787710 38.026773 10.0000 195.0840 + 736 3 Pt 78 9.934590 3.814720 38.129853 10.0000 195.0840 + 737 3 Pt 78 12.821500 3.941940 38.045583 10.0000 195.0840 + 738 3 Pt 78 -1.191870 3.853220 37.982963 10.0000 195.0840 + 739 3 Pt 78 3.062100 6.365110 37.901833 10.0000 195.0840 + 740 3 Pt 78 5.828410 6.366100 38.003323 10.0000 195.0840 + 741 3 Pt 78 8.662280 6.328790 38.037693 10.0000 195.0840 + 742 3 Pt 78 11.417000 6.325720 38.042683 10.0000 195.0840 + 743 3 Pt 78 -2.641230 6.486610 38.058313 10.0000 195.0840 + 744 3 Pt 78 0.227971 6.294500 37.999903 10.0000 195.0840 + 745 3 Pt 78 4.461750 8.785540 38.069873 10.0000 195.0840 + 746 3 Pt 78 7.131230 8.768100 38.018403 10.0000 195.0840 + 747 3 Pt 78 10.061800 8.785910 37.946383 10.0000 195.0840 + 748 3 Pt 78 -3.943960 8.818410 37.981873 10.0000 195.0840 + 749 3 Pt 78 -1.036470 8.830720 38.077293 10.0000 195.0840 + 750 3 Pt 78 1.638910 8.870890 38.013393 10.0000 195.0840 + 751 3 Pt 78 5.856600 11.298200 38.095893 10.0000 195.0840 + 752 3 Pt 78 8.583170 11.189600 37.972773 10.0000 195.0840 + 753 3 Pt 78 -5.403180 11.166300 38.021383 10.0000 195.0840 + 754 3 Pt 78 -2.678980 11.329700 37.967203 10.0000 195.0840 + 755 3 Pt 78 0.292903 11.262700 38.033293 10.0000 195.0840 + 756 3 Pt 78 3.028120 11.255500 38.129353 10.0000 195.0840 + 757 3 Pt 78 7.279310 13.923300 38.040353 10.0000 195.0840 + 758 3 Pt 78 -6.912410 13.612600 37.948693 10.0000 195.0840 + 759 3 Pt 78 -4.055910 13.651300 37.995583 10.0000 195.0840 + 760 3 Pt 78 -1.170630 13.625000 38.080753 10.0000 195.0840 + 761 3 Pt 78 1.606100 13.554500 38.034633 10.0000 195.0840 + 762 3 Pt 78 4.437580 13.716000 38.027683 10.0000 195.0840 + 763 3 Pt 78 -8.256410 14.502500 40.280383 10.0000 195.0840 + 764 3 Pt 78 -5.432520 14.527700 40.185953 10.0000 195.0840 + 765 3 Pt 78 -2.576610 14.435900 40.318933 10.0000 195.0840 + 766 3 Pt 78 0.149831 14.379900 40.364593 10.0000 195.0840 + 767 3 Pt 78 2.993490 14.470900 40.346783 10.0000 195.0840 + 768 3 Pt 78 5.810950 14.564400 40.462253 10.0000 195.0840 + 769 3 Pt 78 1.557050 2.445070 40.272303 10.0000 195.0840 + 770 3 Pt 78 4.434040 2.432420 40.347643 10.0000 195.0840 + 771 3 Pt 78 7.263040 2.350840 40.454493 10.0000 195.0840 + 772 3 Pt 78 10.006100 2.158270 40.372393 10.0000 195.0840 + 773 3 Pt 78 12.921100 2.303880 40.441513 10.0000 195.0840 + 774 3 Pt 78 -1.234960 2.309520 40.335593 10.0000 195.0840 + 775 3 Pt 78 3.109840 4.841200 40.289713 10.0000 195.0840 + 776 3 Pt 78 5.842740 4.810520 40.320423 10.0000 195.0840 + 777 3 Pt 78 8.738400 4.778500 40.422003 10.0000 195.0840 + 778 3 Pt 78 11.389500 4.763860 40.393103 10.0000 195.0840 + 779 3 Pt 78 -2.646470 4.734150 40.328923 10.0000 195.0840 + 780 3 Pt 78 0.240787 4.741100 40.320283 10.0000 195.0840 + 781 3 Pt 78 4.437140 7.284710 40.354753 10.0000 195.0840 + 782 3 Pt 78 7.195340 7.161150 40.354003 10.0000 195.0840 + 783 3 Pt 78 10.003900 7.345160 40.286433 10.0000 195.0840 + 784 3 Pt 78 -4.140930 7.201850 40.335953 10.0000 195.0840 + 785 3 Pt 78 -1.138750 7.177960 40.405263 10.0000 195.0840 + 786 3 Pt 78 1.634030 7.183940 40.300433 10.0000 195.0840 + 787 3 Pt 78 5.806050 9.729420 40.352743 10.0000 195.0840 + 788 3 Pt 78 8.641780 9.653020 40.234593 10.0000 195.0840 + 789 3 Pt 78 -5.371850 9.679100 40.208563 10.0000 195.0840 + 790 3 Pt 78 -2.609020 9.561830 40.255713 10.0000 195.0840 + 791 3 Pt 78 0.329709 9.574620 40.345903 10.0000 195.0840 + 792 3 Pt 78 3.028330 9.675320 40.403113 10.0000 195.0840 + 793 3 Pt 78 7.202030 12.119700 40.367483 10.0000 195.0840 + 794 3 Pt 78 -6.916820 12.107400 40.207183 10.0000 195.0840 + 795 3 Pt 78 -4.022620 12.067000 40.336383 10.0000 195.0840 + 796 3 Pt 78 -1.229640 11.989300 40.307513 10.0000 195.0840 + 797 3 Pt 78 1.545740 12.109800 40.409333 10.0000 195.0840 + 798 3 Pt 78 4.326170 12.156600 40.364073 10.0000 195.0840 + 799 3 Pt 78 1.595780 0.732257 1.037713 10.0000 195.0840 + 800 3 Pt 78 4.456520 0.613557 1.012723 10.0000 195.0840 + 801 3 Pt 78 7.203800 0.685835 1.173613 10.0000 195.0840 + 802 3 Pt 78 9.912260 0.675589 1.254033 10.0000 195.0840 + 803 3 Pt 78 12.794500 0.633046 1.264893 10.0000 195.0840 + 804 3 Pt 78 15.521600 0.690975 1.203533 10.0000 195.0840 + 805 3 Pt 78 3.045450 3.063980 1.143713 10.0000 195.0840 + 806 3 Pt 78 5.729740 3.166230 1.238103 10.0000 195.0840 + 807 3 Pt 78 8.519760 3.212780 1.196753 10.0000 195.0840 + 808 3 Pt 78 11.340200 3.068220 1.210393 10.0000 195.0840 + 809 3 Pt 78 14.192600 3.070290 1.268613 10.0000 195.0840 + 810 3 Pt 78 0.163457 3.063810 1.216813 10.0000 195.0840 + 811 3 Pt 78 4.333390 5.595770 1.164273 10.0000 195.0840 + 812 3 Pt 78 7.136310 5.695180 1.162473 10.0000 195.0840 + 813 3 Pt 78 9.906570 5.635790 1.224603 10.0000 195.0840 + 814 3 Pt 78 12.684500 5.510800 1.138223 10.0000 195.0840 + 815 3 Pt 78 -1.219650 5.517720 1.143093 10.0000 195.0840 + 816 3 Pt 78 1.680470 5.460280 1.106093 10.0000 195.0840 + 817 3 Pt 78 5.781720 8.071900 1.188223 10.0000 195.0840 + 818 3 Pt 78 8.610090 8.069450 1.183373 10.0000 195.0840 + 819 3 Pt 78 11.417100 8.017420 1.163013 10.0000 195.0840 + 820 3 Pt 78 -2.691350 7.932030 1.174263 10.0000 195.0840 + 821 3 Pt 78 0.185819 7.891340 1.185903 10.0000 195.0840 + 822 3 Pt 78 3.008650 8.016260 1.183473 10.0000 195.0840 + 823 3 Pt 78 7.182740 10.539700 1.102673 10.0000 195.0840 + 824 3 Pt 78 9.978480 10.462200 1.020053 10.0000 195.0840 + 825 3 Pt 78 -3.999180 10.441400 1.062503 10.0000 195.0840 + 826 3 Pt 78 -1.244580 10.349700 1.226533 10.0000 195.0840 + 827 3 Pt 78 1.470480 10.498100 1.297573 10.0000 195.0840 + 828 3 Pt 78 4.340760 10.431600 1.137803 10.0000 195.0840 + 829 3 Pt 78 8.558940 12.935300 1.183243 10.0000 195.0840 + 830 3 Pt 78 -5.536180 12.775400 0.889083 10.0000 195.0840 + 831 3 Pt 78 -2.641380 12.786600 1.198073 10.0000 195.0840 + 832 3 Pt 78 0.045090 12.768300 1.231103 10.0000 195.0840 + 833 3 Pt 78 2.848220 12.910900 1.335233 10.0000 195.0840 + 834 3 Pt 78 5.720820 12.926600 1.247163 10.0000 195.0840 + 835 3 Pt 78 0.112659 1.419250 3.506523 10.0000 195.0840 + 836 3 Pt 78 2.922260 1.459800 3.313313 10.0000 195.0840 + 837 3 Pt 78 5.746790 1.483790 3.412473 10.0000 195.0840 + 838 3 Pt 78 8.616410 1.504870 3.447633 10.0000 195.0840 + 839 3 Pt 78 11.280800 1.438050 3.637813 10.0000 195.0840 + 840 3 Pt 78 14.092300 1.423810 3.578893 10.0000 195.0840 + 841 3 Pt 78 1.479810 3.932210 3.496383 10.0000 195.0840 + 842 3 Pt 78 4.301970 3.877790 3.349703 10.0000 195.0840 + 843 3 Pt 78 7.147840 4.032370 3.478193 10.0000 195.0840 + 844 3 Pt 78 9.951810 3.935560 3.483503 10.0000 195.0840 + 845 3 Pt 78 12.828800 3.873720 3.442863 10.0000 195.0840 + 846 3 Pt 78 -1.213180 3.982940 3.437193 10.0000 195.0840 + 847 3 Pt 78 3.012600 6.413270 3.468233 10.0000 195.0840 + 848 3 Pt 78 5.679640 6.388290 3.498873 10.0000 195.0840 + 849 3 Pt 78 8.564110 6.438830 3.506933 10.0000 195.0840 + 850 3 Pt 78 11.434800 6.393970 3.528243 10.0000 195.0840 + 851 3 Pt 78 -2.578600 6.297200 3.458373 10.0000 195.0840 + 852 3 Pt 78 0.286355 6.340230 3.542713 10.0000 195.0840 + 853 3 Pt 78 4.363420 8.816040 3.411893 10.0000 195.0840 + 854 3 Pt 78 7.201680 8.874800 3.509993 10.0000 195.0840 + 855 3 Pt 78 9.963320 8.747670 3.391963 10.0000 195.0840 + 856 3 Pt 78 -4.030840 8.743550 3.482003 10.0000 195.0840 + 857 3 Pt 78 -1.230870 8.637870 3.438263 10.0000 195.0840 + 858 3 Pt 78 1.525370 8.744170 3.433573 10.0000 195.0840 + 859 3 Pt 78 5.848810 11.233600 3.528473 10.0000 195.0840 + 860 3 Pt 78 8.732390 11.189900 3.552983 10.0000 195.0840 + 861 3 Pt 78 -5.456790 11.197700 3.370363 10.0000 195.0840 + 862 3 Pt 78 -2.700260 11.230900 3.444733 10.0000 195.0840 + 863 3 Pt 78 -0.017657 11.140700 3.585823 10.0000 195.0840 + 864 3 Pt 78 2.930770 11.236800 3.509053 10.0000 195.0840 + 865 3 Pt 78 7.269470 13.629300 3.598713 10.0000 195.0840 + 866 3 Pt 78 -6.838450 13.615500 3.323543 10.0000 195.0840 + 867 3 Pt 78 -4.098740 13.772500 3.520203 10.0000 195.0840 + 868 3 Pt 78 -1.301190 13.620200 3.581823 10.0000 195.0840 + 869 3 Pt 78 1.539850 13.601700 3.540413 10.0000 195.0840 + 870 3 Pt 78 4.370050 13.568200 3.662533 10.0000 195.0840 + 871 3 Pt 78 -8.253720 14.479400 5.841363 10.0000 195.0840 + 872 3 Pt 78 -5.484810 14.525600 5.688763 10.0000 195.0840 + 873 3 Pt 78 -2.504620 14.569800 5.766163 10.0000 195.0840 + 874 3 Pt 78 0.280094 14.547300 5.798163 10.0000 195.0840 + 875 3 Pt 78 2.970940 14.427600 6.064463 10.0000 195.0840 + 876 3 Pt 78 5.712980 14.470900 5.898463 10.0000 195.0840 + 877 3 Pt 78 1.644380 2.267510 5.751863 10.0000 195.0840 + 878 3 Pt 78 4.491420 2.350640 5.762763 10.0000 195.0840 + 879 3 Pt 78 7.339760 2.223140 5.818763 10.0000 195.0840 + 880 3 Pt 78 10.100000 2.445140 5.880163 10.0000 195.0840 + 881 3 Pt 78 12.882100 2.350370 5.945563 10.0000 195.0840 + 882 3 Pt 78 -1.274290 2.288670 5.696363 10.0000 195.0840 + 883 3 Pt 78 3.037760 4.728060 5.640663 10.0000 195.0840 + 884 3 Pt 78 5.848760 4.796610 5.747163 10.0000 195.0840 + 885 3 Pt 78 8.658400 4.745800 5.799163 10.0000 195.0840 + 886 3 Pt 78 11.512000 4.884500 5.858563 10.0000 195.0840 + 887 3 Pt 78 -2.632160 4.813740 5.684163 10.0000 195.0840 + 888 3 Pt 78 0.165843 4.691250 5.930663 10.0000 195.0840 + 889 3 Pt 78 4.187300 7.091550 5.808463 10.0000 195.0840 + 890 3 Pt 78 7.109860 7.214820 5.836263 10.0000 195.0840 + 891 3 Pt 78 9.968970 7.285920 5.887763 10.0000 195.0840 + 892 3 Pt 78 -4.040500 7.120150 5.752463 10.0000 195.0840 + 893 3 Pt 78 -1.214380 7.065660 5.800463 10.0000 195.0840 + 894 3 Pt 78 1.582850 7.176380 6.126763 10.0000 195.0840 + 895 3 Pt 78 5.598690 9.550020 5.614663 10.0000 195.0840 + 896 3 Pt 78 8.498040 9.588850 5.749863 10.0000 195.0840 + 897 3 Pt 78 -5.444290 9.631560 5.653163 10.0000 195.0840 + 898 3 Pt 78 -2.740450 9.600100 5.751663 10.0000 195.0840 + 899 3 Pt 78 0.253752 9.435840 5.752763 10.0000 195.0840 + 900 3 Pt 78 2.898420 9.563720 5.957763 10.0000 195.0840 + 901 3 Pt 78 7.179410 12.084600 5.922263 10.0000 195.0840 + 902 3 Pt 78 -6.879720 12.169200 5.800763 10.0000 195.0840 + 903 3 Pt 78 -4.048110 12.101300 5.836563 10.0000 195.0840 + 904 3 Pt 78 -1.202340 11.910200 5.834863 10.0000 195.0840 + 905 3 Pt 78 1.567640 11.988900 5.744763 10.0000 195.0840 + 906 3 Pt 78 4.327200 11.972300 5.949963 10.0000 195.0840 + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 500 + 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 500 0 + -------------------------------------------------------- + Mixing method: BROYDEN_MIXING + charge density mixing in g-space + -------------------------------------------------------- + Smear method: FERMI_DIRAC + Electronic temperature [K]: 300.0 + Electronic temperature [a.u.]: 9.50E-04 + Accuracy threshold: 1.00E-10 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 256 processors + PW_GRID| Real space group dimensions 16 16 + PW_GRID| the grid is blocked: YES + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -108 107 Points: 216 + PW_GRID| Bounds 2 -108 107 Points: 216 + PW_GRID| Bounds 3 -250 249 Points: 500 + PW_GRID| Volume element (a.u.^3) 0.2957E-02 Volume (a.u.^3) 68980.0845 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 91125.0 96768 87048 + PW_GRID| G-Rays 421.9 448 403 + PW_GRID| Real Space Points 91125.0 96768 87048 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 256 processors + PW_GRID| Real space group dimensions 16 16 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + 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 -150 149 Points: 300 + PW_GRID| Volume element (a.u.^3) 0.1597E-01 Volume (a.u.^3) 68980.0845 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 16875.0 53760 0 + PW_GRID| G-Rays 140.6 448 0 + PW_GRID| Real Space Points 16875.0 19200 14700 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 256 processors + PW_GRID| Real space group dimensions 16 16 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + 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 -90 89 Points: 180 + PW_GRID| Volume element (a.u.^3) 0.7392E-01 Volume (a.u.^3) 68980.0845 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 3645.0 32256 0 + PW_GRID| G-Rays 50.6 448 0 + PW_GRID| Real Space Points 3645.0 4500 2880 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 256 processors + PW_GRID| Real space group dimensions 16 16 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + 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 -50 49 Points: 100 + PW_GRID| Volume element (a.u.^3) 0.4311 Volume (a.u.^3) 68980.0845 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 625.0 17360 0 + PW_GRID| G-Rays 15.6 434 0 + PW_GRID| Real Space Points 625.0 900 400 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -108 107 Points: 216 + RS_GRID| Bounds 2 -108 107 Points: 216 + RS_GRID| Bounds 3 -250 249 Points: 500 + RS_GRID| Real space distribution over 8 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 55 + RS_GRID| Real space distribution over 32 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 55 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 137.0 137 137 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 125.6 126 125 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -60 59 Points: 120 + RS_GRID| Bounds 2 -60 59 Points: 120 + RS_GRID| Bounds 3 -150 149 Points: 300 + RS_GRID| Real space distribution over 8 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 36 + RS_GRID| Real space distribution over 32 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 36 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 87.0 87 87 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 81.4 82 81 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -90 89 Points: 180 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -20 19 Points: 40 + RS_GRID| Bounds 2 -20 19 Points: 40 + RS_GRID| Bounds 3 -50 49 Points: 100 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 4000 + Number of occupied orbitals: 2000 + Number of molecular orbitals: 2500 + + Number of orbital functions: 9610 + Number of independent orbital functions: 9610 + + 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 :: -27.410650992750 + 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 + + 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 + + Guess for atomic kind: Pt + + Electronic structure + Total number of core electrons 68.00 + Total number of valence electrons 10.00 + Total number of electrons 78.00 + Multiplicity not specified + S [ 2.00 2.00 2.00 2.00 2.00] 1.00 + P [ 6.00 6.00 6.00 6.00] + D [ 10.00 10.00] 9.00 + F [ 14.00] + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.31440 -25.408827593796 + 2 1.51653 -25.553485547781 + 3 0.756718E-01 -25.848084769772 + 4 0.846688E-02 -25.848827784449 + 5 0.789087E-04 -25.848836001288 + 6 0.389389E-04 -25.848836001863 + 7 0.125193E-06 -25.848836002049 + + Energy components [Hartree] Total Energy :: -25.848836002049 + Band Energy :: -2.040347634070 + Kinetic Energy :: 20.020057968093 + Potential Energy :: -45.868893970142 + Virial (-V/T) :: 2.291146910925 + Core Energy :: -46.706460602493 + XC Energy :: -4.268953034213 + Coulomb Energy :: 25.126577634658 + Total Pseudopotential Energy :: -66.819945130261 + Local Pseudopotential Energy :: -50.953816608059 + Nonlocal Pseudopotential Energy :: -15.866128522202 + Confinement :: 0.934265596747 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.180914 -4.922914 + + 1 2 9.000 -0.206604 -5.621974 + + + Total Electron Density at R=0: 0.000036 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 4000 4000.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 NoMix/Diag. 0.30E+00 7.0 0.74558228 -9569.2929627080 -9.57E+03 + 2 Broy./Diag. 0.30E+00 5.8 0.34859836 -9442.0186202158 1.27E+02 + 3 Broy./Diag. 0.30E+00 5.5 0.79938204 -9577.0169846740 -1.35E+02 + 4 Broy./Diag. 0.30E+00 5.4 0.60117774 -9695.0506769418 -1.18E+02 + 5 Broy./Diag. 0.30E+00 5.3 0.50909869 -9706.2305029849 -1.12E+01 + 6 Broy./Diag. 0.30E+00 5.5 0.39995827 -9695.3259337335 1.09E+01 + 7 Broy./Diag. 0.30E+00 5.3 0.16132168 -9661.9673183661 3.34E+01 + 8 Broy./Diag. 0.30E+00 5.4 0.18407773 -9641.1026121140 2.09E+01 + 9 Broy./Diag. 0.30E+00 5.2 0.06722550 -9634.1470619974 6.96E+00 + 10 Broy./Diag. 0.30E+00 5.2 0.05082105 -9633.8723326043 2.75E-01 + 11 Broy./Diag. 0.30E+00 5.2 0.05021911 -9634.1245335711 -2.52E-01 + 12 Broy./Diag. 0.30E+00 5.3 0.03342049 -9635.6140420817 -1.49E+00 + 13 Broy./Diag. 0.30E+00 5.2 0.01547365 -9636.6960848857 -1.08E+00 + 14 Broy./Diag. 0.30E+00 5.3 0.01254383 -9637.7529920644 -1.06E+00 + 15 Broy./Diag. 0.30E+00 5.2 0.00920199 -9638.0260693640 -2.73E-01 + 16 Broy./Diag. 0.30E+00 5.3 0.00844765 -9638.1407408391 -1.15E-01 + 17 Broy./Diag. 0.30E+00 5.2 0.00598160 -9638.0924543392 4.83E-02 + 18 Broy./Diag. 0.30E+00 5.3 0.00601993 -9637.8942159291 1.98E-01 + 19 Broy./Diag. 0.30E+00 5.2 0.00532967 -9637.7687539137 1.25E-01 + 20 Broy./Diag. 0.30E+00 5.3 0.00424493 -9637.7116758153 5.71E-02 + 21 Broy./Diag. 0.30E+00 5.2 0.00394753 -9637.6580065226 5.37E-02 + 22 Broy./Diag. 0.30E+00 5.3 0.00269383 -9637.6582960490 -2.90E-04 + 23 Broy./Diag. 0.30E+00 5.2 0.00174546 -9637.7207650861 -6.25E-02 + 24 Broy./Diag. 0.30E+00 5.3 0.00102268 -9637.7499939143 -2.92E-02 + 25 Broy./Diag. 0.30E+00 5.2 0.00116413 -9637.7663096145 -1.63E-02 + 26 Broy./Diag. 0.30E+00 5.3 0.00101937 -9637.7880835742 -2.18E-02 + 27 Broy./Diag. 0.30E+00 5.2 0.00083550 -9637.7688195365 1.93E-02 + 28 Broy./Diag. 0.30E+00 5.2 0.00080414 -9637.7449368350 2.39E-02 + 29 Broy./Diag. 0.30E+00 5.2 0.00059326 -9637.7295697622 1.54E-02 + 30 Broy./Diag. 0.30E+00 5.3 0.00037955 -9637.7176090529 1.20E-02 + 31 Broy./Diag. 0.30E+00 5.2 0.00037915 -9637.7105340741 7.07E-03 + 32 Broy./Diag. 0.30E+00 5.3 0.00026417 -9637.7133064594 -2.77E-03 + 33 Broy./Diag. 0.30E+00 5.2 0.00018964 -9637.7188421120 -5.54E-03 + 34 Broy./Diag. 0.30E+00 5.2 0.00013451 -9637.7228263552 -3.98E-03 + 35 Broy./Diag. 0.30E+00 5.2 0.00009534 -9637.7252334135 -2.41E-03 + 36 Broy./Diag. 0.30E+00 5.2 0.00014563 -9637.7246580499 5.75E-04 + 37 Broy./Diag. 0.30E+00 5.2 0.00012349 -9637.7236431560 1.01E-03 + 38 Broy./Diag. 0.30E+00 5.2 0.00009853 -9637.7231375219 5.06E-04 + 39 Broy./Diag. 0.30E+00 5.3 0.00004869 -9637.7224721923 6.65E-04 + 40 Broy./Diag. 0.30E+00 5.2 0.00004291 -9637.7233542229 -8.82E-04 + 41 Broy./Diag. 0.30E+00 5.2 0.00003124 -9637.7253658617 -2.01E-03 + 42 Broy./Diag. 0.30E+00 5.2 0.00003876 -9637.7266697746 -1.30E-03 + 43 Broy./Diag. 0.30E+00 5.2 0.00002358 -9637.7268096370 -1.40E-04 + 44 Broy./Diag. 0.30E+00 5.2 0.00002667 -9637.7263143382 4.95E-04 + 45 Broy./Diag. 0.30E+00 5.2 0.00003652 -9637.7251258746 1.19E-03 + 46 Broy./Diag. 0.30E+00 5.2 0.00001948 -9637.7237632665 1.36E-03 + 47 Broy./Diag. 0.30E+00 5.2 0.00001727 -9637.7232735240 4.90E-04 + 48 Broy./Diag. 0.30E+00 5.2 0.00001265 -9637.7235284133 -2.55E-04 + 49 Broy./Diag. 0.30E+00 5.3 0.00000903 -9637.7241551913 -6.27E-04 + 50 Broy./Diag. 0.30E+00 5.2 0.00000820 -9637.7249305501 -7.75E-04 + 51 Broy./Diag. 0.30E+00 5.3 0.00000930 -9637.7254559037 -5.25E-04 + 52 Broy./Diag. 0.30E+00 5.2 0.00000996 -9637.7255701213 -1.14E-04 + 53 Broy./Diag. 0.30E+00 5.2 0.00000945 -9637.7254479612 1.22E-04 + 54 Broy./Diag. 0.30E+00 5.2 0.00000448 -9637.7252906548 1.57E-04 + 55 Broy./Diag. 0.30E+00 5.3 0.00000405 -9637.7250978635 1.93E-04 + 56 Broy./Diag. 0.30E+00 5.2 0.00000300 -9637.7250188728 7.90E-05 + 57 Broy./Diag. 0.30E+00 5.2 0.00000259 -9637.7250480848 -2.92E-05 + 58 Broy./Diag. 0.30E+00 5.2 0.00000202 -9637.7251068940 -5.88E-05 + 59 Broy./Diag. 0.30E+00 5.2 0.00000197 -9637.7251678586 -6.10E-05 + 60 Broy./Diag. 0.30E+00 5.2 0.00000155 -9637.7251735497 -5.69E-06 + 61 Broy./Diag. 0.30E+00 5.3 0.00000170 -9637.7251249723 4.86E-05 + 62 Broy./Diag. 0.30E+00 5.2 0.00000129 -9637.7250610474 6.39E-05 + 63 Broy./Diag. 0.30E+00 5.3 0.00000094 -9637.7250267701 3.43E-05 + + *** SCF run converged in 63 steps *** + + + Electronic density on regular grids: -3999.9999999778 0.0000000222 + Core density on regular grids: 3999.9999999995 -0.0000000005 + Total charge density on r-space grids: 0.0000000216 + Total charge density g-space grids: 0.0000000216 + + Overlap energy of the core charge distribution: 0.00004073152044 + Self energy of the core charge distribution: -20091.48120495707553 + Core Hamiltonian energy: 6174.15464155871086 + Hartree energy: 6232.18206956584618 + Exchange-correlation energy: -1946.56470268629482 + Dispersion energy: -5.98230159703245 + Electronic entropic energy: -0.03356939383239 + Fermi energy: 0.11566464941878 + + Total energy: -9637.72502677014745 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.295121 -0.295121 + 2 H 2 0.853527 0.146473 + 3 H 2 0.847792 0.152208 + 4 O 1 6.298633 -0.298633 + 5 H 2 0.845452 0.154548 + 6 H 2 0.827268 0.172732 + 7 O 1 6.271166 -0.271166 + 8 H 2 0.861741 0.138259 + 9 H 2 0.868313 0.131687 + 10 O 1 6.332268 -0.332268 + 11 H 2 0.836838 0.163162 + 12 H 2 0.832800 0.167200 + 13 O 1 6.286347 -0.286347 + 14 H 2 0.858363 0.141637 + 15 H 2 0.847022 0.152978 + 16 O 1 6.317623 -0.317623 + 17 H 2 0.863136 0.136864 + 18 H 2 0.842710 0.157290 + 19 O 1 6.268531 -0.268531 + 20 H 2 0.861981 0.138019 + 21 H 2 0.848560 0.151440 + 22 O 1 6.306498 -0.306498 + 23 H 2 0.859082 0.140918 + 24 H 2 0.865271 0.134729 + 25 O 1 6.371985 -0.371985 + 26 H 2 0.839458 0.160542 + 27 H 2 0.849775 0.150225 + 28 O 1 6.290578 -0.290578 + 29 H 2 0.871191 0.128809 + 30 H 2 0.831144 0.168856 + 31 O 1 6.299415 -0.299415 + 32 H 2 0.873770 0.126230 + 33 H 2 0.852187 0.147813 + 34 O 1 6.257507 -0.257507 + 35 H 2 0.859585 0.140415 + 36 H 2 0.874054 0.125946 + 37 O 1 6.377698 -0.377698 + 38 H 2 0.859802 0.140198 + 39 H 2 0.809763 0.190237 + 40 O 1 6.331958 -0.331958 + 41 H 2 0.807093 0.192907 + 42 H 2 0.875111 0.124889 + 43 O 1 6.267384 -0.267384 + 44 H 2 0.841731 0.158269 + 45 H 2 0.856621 0.143379 + 46 O 1 6.381812 -0.381812 + 47 H 2 0.815409 0.184591 + 48 H 2 0.829561 0.170439 + 49 O 1 6.320386 -0.320386 + 50 H 2 0.847303 0.152697 + 51 H 2 0.849504 0.150496 + 52 O 1 6.362196 -0.362196 + 53 H 2 0.832661 0.167339 + 54 H 2 0.852033 0.147967 + 55 O 1 6.316518 -0.316518 + 56 H 2 0.833275 0.166725 + 57 H 2 0.852488 0.147512 + 58 O 1 6.321266 -0.321266 + 59 H 2 0.835608 0.164392 + 60 H 2 0.864047 0.135953 + 61 O 1 6.267522 -0.267522 + 62 H 2 0.873460 0.126540 + 63 H 2 0.872524 0.127476 + 64 O 1 6.322782 -0.322782 + 65 H 2 0.838095 0.161905 + 66 H 2 0.814123 0.185877 + 67 O 1 6.280726 -0.280726 + 68 H 2 0.855857 0.144143 + 69 H 2 0.846427 0.153573 + 70 O 1 6.347029 -0.347029 + 71 H 2 0.855363 0.144637 + 72 H 2 0.835831 0.164169 + 73 O 1 6.326675 -0.326675 + 74 H 2 0.853326 0.146674 + 75 H 2 0.850691 0.149309 + 76 O 1 6.344500 -0.344500 + 77 H 2 0.822073 0.177927 + 78 H 2 0.815954 0.184046 + 79 O 1 6.304347 -0.304347 + 80 H 2 0.826277 0.173723 + 81 H 2 0.860931 0.139069 + 82 O 1 6.302138 -0.302138 + 83 H 2 0.850654 0.149346 + 84 H 2 0.858323 0.141677 + 85 O 1 6.316151 -0.316151 + 86 H 2 0.818265 0.181735 + 87 H 2 0.840248 0.159752 + 88 O 1 6.306213 -0.306213 + 89 H 2 0.837732 0.162268 + 90 H 2 0.843019 0.156981 + 91 O 1 6.285488 -0.285488 + 92 H 2 0.824390 0.175610 + 93 H 2 0.825580 0.174420 + 94 O 1 6.281784 -0.281784 + 95 H 2 0.834847 0.165153 + 96 H 2 0.850328 0.149672 + 97 O 1 6.283061 -0.283061 + 98 H 2 0.851082 0.148918 + 99 H 2 0.850035 0.149965 + 100 O 1 6.304503 -0.304503 + 101 H 2 0.824292 0.175708 + 102 H 2 0.850761 0.149239 + 103 O 1 6.286020 -0.286020 + 104 H 2 0.838812 0.161188 + 105 H 2 0.846645 0.153355 + 106 O 1 6.314932 -0.314932 + 107 H 2 0.863520 0.136480 + 108 H 2 0.827155 0.172845 + 109 O 1 6.311351 -0.311351 + 110 H 2 0.812221 0.187779 + 111 H 2 0.855615 0.144385 + 112 O 1 6.275782 -0.275782 + 113 H 2 0.846468 0.153532 + 114 H 2 0.861720 0.138280 + 115 O 1 6.291289 -0.291289 + 116 H 2 0.850087 0.149913 + 117 H 2 0.837994 0.162006 + 118 O 1 6.291248 -0.291248 + 119 H 2 0.863868 0.136132 + 120 H 2 0.833694 0.166306 + 121 O 1 6.300607 -0.300607 + 122 H 2 0.869108 0.130892 + 123 H 2 0.840920 0.159080 + 124 O 1 6.277727 -0.277727 + 125 H 2 0.851349 0.148651 + 126 H 2 0.846553 0.153447 + 127 O 1 6.328558 -0.328558 + 128 H 2 0.839529 0.160471 + 129 H 2 0.829792 0.170208 + 130 O 1 6.340668 -0.340668 + 131 H 2 0.835802 0.164198 + 132 H 2 0.834875 0.165125 + 133 O 1 6.289528 -0.289528 + 134 H 2 0.811944 0.188056 + 135 H 2 0.843079 0.156921 + 136 O 1 6.280456 -0.280456 + 137 H 2 0.861383 0.138617 + 138 H 2 0.866523 0.133477 + 139 O 1 6.308693 -0.308693 + 140 H 2 0.851898 0.148102 + 141 H 2 0.838702 0.161298 + 142 O 1 6.354576 -0.354576 + 143 H 2 0.819849 0.180151 + 144 H 2 0.888844 0.111156 + 145 O 1 6.306424 -0.306424 + 146 H 2 0.858390 0.141610 + 147 H 2 0.824740 0.175260 + 148 O 1 6.262831 -0.262831 + 149 H 2 0.836850 0.163150 + 150 H 2 0.842354 0.157646 + 151 O 1 6.290203 -0.290203 + 152 H 2 0.843929 0.156071 + 153 H 2 0.830008 0.169992 + 154 O 1 6.304493 -0.304493 + 155 H 2 0.859248 0.140752 + 156 H 2 0.834921 0.165079 + 157 O 1 6.336071 -0.336071 + 158 H 2 0.859800 0.140200 + 159 H 2 0.809854 0.190146 + 160 O 1 6.317498 -0.317498 + 161 H 2 0.858866 0.141134 + 162 H 2 0.856941 0.143059 + 163 O 1 6.312058 -0.312058 + 164 H 2 0.868074 0.131926 + 165 H 2 0.852176 0.147824 + 166 O 1 6.240774 -0.240774 + 167 H 2 0.865501 0.134499 + 168 H 2 0.851434 0.148566 + 169 O 1 6.279296 -0.279296 + 170 H 2 0.865173 0.134827 + 171 H 2 0.848815 0.151185 + 172 O 1 6.272989 -0.272989 + 173 H 2 0.853189 0.146811 + 174 H 2 0.833893 0.166107 + 175 O 1 6.236774 -0.236774 + 176 H 2 0.831701 0.168299 + 177 H 2 0.841179 0.158821 + 178 O 1 6.271256 -0.271256 + 179 H 2 0.840031 0.159969 + 180 H 2 0.844329 0.155671 + 181 O 1 6.329751 -0.329751 + 182 H 2 0.832776 0.167224 + 183 H 2 0.853444 0.146556 + 184 O 1 6.286885 -0.286885 + 185 H 2 0.827691 0.172309 + 186 H 2 0.847625 0.152375 + 187 O 1 6.263806 -0.263806 + 188 H 2 0.842562 0.157438 + 189 H 2 0.825940 0.174060 + 190 O 1 6.298021 -0.298021 + 191 H 2 0.824922 0.175078 + 192 H 2 0.852817 0.147183 + 193 O 1 6.303209 -0.303209 + 194 H 2 0.859869 0.140131 + 195 H 2 0.848084 0.151916 + 196 O 1 6.321472 -0.321472 + 197 H 2 0.846671 0.153329 + 198 H 2 0.827858 0.172142 + 199 O 1 6.272629 -0.272629 + 200 H 2 0.859090 0.140910 + 201 H 2 0.859045 0.140955 + 202 O 1 6.287521 -0.287521 + 203 H 2 0.852171 0.147829 + 204 H 2 0.855574 0.144426 + 205 O 1 6.189555 -0.189555 + 206 H 2 0.873504 0.126496 + 207 H 2 0.884101 0.115899 + 208 O 1 6.299182 -0.299182 + 209 H 2 0.858805 0.141195 + 210 H 2 0.830793 0.169207 + 211 O 1 6.298534 -0.298534 + 212 H 2 0.839531 0.160469 + 213 H 2 0.868292 0.131708 + 214 O 1 6.356569 -0.356569 + 215 H 2 0.825492 0.174508 + 216 H 2 0.849347 0.150653 + 217 O 1 6.338574 -0.338574 + 218 H 2 0.818482 0.181518 + 219 H 2 0.840509 0.159491 + 220 O 1 6.347817 -0.347817 + 221 H 2 0.873350 0.126650 + 222 H 2 0.804743 0.195257 + 223 O 1 6.281409 -0.281409 + 224 H 2 0.828912 0.171088 + 225 H 2 0.884392 0.115608 + 226 O 1 6.323543 -0.323543 + 227 H 2 0.867540 0.132460 + 228 H 2 0.844426 0.155574 + 229 O 1 6.294473 -0.294473 + 230 H 2 0.842671 0.157329 + 231 H 2 0.856397 0.143603 + 232 O 1 6.262373 -0.262373 + 233 H 2 0.846094 0.153906 + 234 H 2 0.860280 0.139720 + 235 O 1 6.290861 -0.290861 + 236 H 2 0.864891 0.135109 + 237 H 2 0.865460 0.134540 + 238 O 1 6.270979 -0.270979 + 239 H 2 0.834519 0.165481 + 240 H 2 0.845300 0.154700 + 241 O 1 6.350030 -0.350030 + 242 H 2 0.839113 0.160887 + 243 H 2 0.843824 0.156176 + 244 O 1 6.329033 -0.329033 + 245 H 2 0.853427 0.146573 + 246 H 2 0.852195 0.147805 + 247 O 1 6.313268 -0.313268 + 248 H 2 0.826191 0.173809 + 249 H 2 0.849292 0.150708 + 250 O 1 6.344492 -0.344492 + 251 H 2 0.860516 0.139484 + 252 H 2 0.827273 0.172727 + 253 O 1 6.317331 -0.317331 + 254 H 2 0.835789 0.164211 + 255 H 2 0.857340 0.142660 + 256 O 1 6.285847 -0.285847 + 257 H 2 0.864178 0.135822 + 258 H 2 0.861515 0.138485 + 259 O 1 6.401163 -0.401163 + 260 H 2 0.838737 0.161263 + 261 H 2 0.805249 0.194751 + 262 O 1 6.330451 -0.330451 + 263 H 2 0.848533 0.151467 + 264 H 2 0.843270 0.156730 + 265 O 1 6.290351 -0.290351 + 266 H 2 0.854818 0.145182 + 267 H 2 0.853662 0.146338 + 268 O 1 6.296253 -0.296253 + 269 H 2 0.859077 0.140923 + 270 H 2 0.830956 0.169044 + 271 O 1 6.215145 -0.215145 + 272 H 2 0.850848 0.149152 + 273 H 2 0.851798 0.148202 + 274 O 1 6.289008 -0.289008 + 275 H 2 0.869175 0.130825 + 276 H 2 0.849518 0.150482 + 277 O 1 6.346625 -0.346625 + 278 H 2 0.818907 0.181093 + 279 H 2 0.841385 0.158615 + 280 O 1 6.306420 -0.306420 + 281 H 2 0.834210 0.165790 + 282 H 2 0.831692 0.168308 + 283 O 1 6.293147 -0.293147 + 284 H 2 0.852123 0.147877 + 285 H 2 0.829315 0.170685 + 286 O 1 6.315343 -0.315343 + 287 H 2 0.855715 0.144285 + 288 H 2 0.847335 0.152665 + 289 O 1 6.317224 -0.317224 + 290 H 2 0.833815 0.166185 + 291 H 2 0.866053 0.133947 + 292 O 1 6.274387 -0.274387 + 293 H 2 0.842239 0.157761 + 294 H 2 0.863418 0.136582 + 295 O 1 6.240890 -0.240890 + 296 H 2 0.811247 0.188753 + 297 H 2 0.848368 0.151632 + 298 O 1 6.357392 -0.357392 + 299 H 2 0.829729 0.170271 + 300 H 2 0.837659 0.162341 + 301 O 1 6.293381 -0.293381 + 302 H 2 0.832459 0.167541 + 303 H 2 0.848096 0.151904 + 304 O 1 6.243282 -0.243282 + 305 H 2 0.846724 0.153276 + 306 H 2 0.869485 0.130515 + 307 O 1 6.321449 -0.321449 + 308 H 2 0.844312 0.155688 + 309 H 2 0.851836 0.148164 + 310 O 1 6.336718 -0.336718 + 311 H 2 0.834536 0.165464 + 312 H 2 0.844060 0.155940 + 313 O 1 6.320449 -0.320449 + 314 H 2 0.849596 0.150404 + 315 H 2 0.870046 0.129954 + 316 O 1 6.201532 -0.201532 + 317 H 2 0.843963 0.156037 + 318 H 2 0.845229 0.154771 + 319 O 1 6.333437 -0.333437 + 320 H 2 0.830936 0.169064 + 321 H 2 0.852657 0.147343 + 322 O 1 6.356945 -0.356945 + 323 H 2 0.851028 0.148972 + 324 H 2 0.814589 0.185411 + 325 O 1 6.260733 -0.260733 + 326 H 2 0.815198 0.184802 + 327 H 2 0.856700 0.143300 + 328 O 1 6.315270 -0.315270 + 329 H 2 0.845750 0.154250 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Pt 3 9.978406 0.021594 + 819 Pt 3 9.983576 0.016424 + 820 Pt 3 9.986606 0.013394 + 821 Pt 3 9.976459 0.023541 + 822 Pt 3 9.988486 0.011514 + 823 Pt 3 9.983727 0.016273 + 824 Pt 3 9.994138 0.005862 + 825 Pt 3 9.971375 0.028625 + 826 Pt 3 9.982399 0.017601 + 827 Pt 3 9.997091 0.002909 + 828 Pt 3 9.991715 0.008285 + 829 Pt 3 9.986702 0.013298 + 830 Pt 3 9.999386 0.000614 + 831 Pt 3 9.977425 0.022575 + 832 Pt 3 9.969384 0.030616 + 833 Pt 3 9.978152 0.021848 + 834 Pt 3 9.987754 0.012246 + 835 Pt 3 9.991463 0.008537 + 836 Pt 3 9.979228 0.020772 + 837 Pt 3 9.982973 0.017027 + 838 Pt 3 9.977218 0.022782 + 839 Pt 3 9.979992 0.020008 + 840 Pt 3 9.972017 0.027983 + 841 Pt 3 9.987860 0.012140 + 842 Pt 3 9.975201 0.024799 + 843 Pt 3 9.985984 0.014016 + 844 Pt 3 9.971510 0.028490 + 845 Pt 3 9.987263 0.012737 + 846 Pt 3 9.975226 0.024774 + 847 Pt 3 9.946575 0.053425 + 848 Pt 3 9.983097 0.016903 + 849 Pt 3 9.988863 0.011137 + 850 Pt 3 9.979224 0.020776 + 851 Pt 3 9.967315 0.032685 + 852 Pt 3 9.970885 0.029115 + 853 Pt 3 9.962582 0.037418 + 854 Pt 3 9.965733 0.034267 + 855 Pt 3 9.958209 0.041791 + 856 Pt 3 9.971178 0.028822 + 857 Pt 3 9.974626 0.025374 + 858 Pt 3 9.966554 0.033446 + 859 Pt 3 9.986379 0.013621 + 860 Pt 3 9.972177 0.027823 + 861 Pt 3 9.988454 0.011546 + 862 Pt 3 9.973601 0.026399 + 863 Pt 3 9.972887 0.027113 + 864 Pt 3 9.988854 0.011146 + 865 Pt 3 9.973434 0.026566 + 866 Pt 3 9.970837 0.029163 + 867 Pt 3 9.971234 0.028766 + 868 Pt 3 9.992943 0.007057 + 869 Pt 3 9.965085 0.034915 + 870 Pt 3 9.969626 0.030374 + 871 Pt 3 10.178980 -0.178980 + 872 Pt 3 10.044010 -0.044010 + 873 Pt 3 10.070763 -0.070763 + 874 Pt 3 10.059938 -0.059938 + 875 Pt 3 9.927380 0.072620 + 876 Pt 3 10.100246 -0.100246 + 877 Pt 3 10.097633 -0.097633 + 878 Pt 3 9.973483 0.026517 + 879 Pt 3 10.033853 -0.033853 + 880 Pt 3 10.143751 -0.143751 + 881 Pt 3 10.108208 -0.108208 + 882 Pt 3 10.099729 -0.099729 + 883 Pt 3 10.066381 -0.066381 + 884 Pt 3 10.083624 -0.083624 + 885 Pt 3 9.992373 0.007627 + 886 Pt 3 10.133165 -0.133165 + 887 Pt 3 10.032304 -0.032304 + 888 Pt 3 9.970001 0.029999 + 889 Pt 3 9.982410 0.017590 + 890 Pt 3 10.088251 -0.088251 + 891 Pt 3 9.958023 0.041977 + 892 Pt 3 10.129141 -0.129141 + 893 Pt 3 10.044463 -0.044463 + 894 Pt 3 10.091031 -0.091031 + 895 Pt 3 10.127858 -0.127858 + 896 Pt 3 10.063244 -0.063244 + 897 Pt 3 10.149172 -0.149172 + 898 Pt 3 10.064719 -0.064719 + 899 Pt 3 10.118193 -0.118193 + 900 Pt 3 10.078486 -0.078486 + 901 Pt 3 10.010823 -0.010823 + 902 Pt 3 10.035476 -0.035476 + 903 Pt 3 10.071256 -0.071256 + 904 Pt 3 9.992019 0.007981 + 905 Pt 3 10.060745 -0.060745 + 906 Pt 3 10.097021 -0.097021 + # Total charge 4000.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 7.170 -1.170 + 2 H 2 1.000 0.402 0.598 + 3 H 2 1.000 0.423 0.577 + 4 O 1 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607 O 1 6.000 7.024 -1.024 + 608 H 2 1.000 0.415 0.585 + 609 H 2 1.000 0.398 0.602 + 610 O 1 6.000 7.201 -1.201 + 611 H 2 1.000 0.399 0.601 + 612 H 2 1.000 0.415 0.585 + 613 O 1 6.000 7.192 -1.192 + 614 H 2 1.000 0.396 0.604 + 615 H 2 1.000 0.419 0.581 + 616 O 1 6.000 7.200 -1.200 + 617 H 2 1.000 0.411 0.589 + 618 H 2 1.000 0.413 0.587 + 619 O 1 6.000 7.129 -1.129 + 620 H 2 1.000 0.395 0.605 + 621 H 2 1.000 0.400 0.600 + 622 O 1 6.000 7.161 -1.161 + 623 H 2 1.000 0.427 0.573 + 624 H 2 1.000 0.414 0.586 + 625 O 1 6.000 7.161 -1.161 + 626 H 2 1.000 0.422 0.578 + 627 H 2 1.000 0.414 0.586 + 628 O 1 6.000 7.153 -1.153 + 629 H 2 1.000 0.420 0.580 + 630 H 2 1.000 0.416 0.584 + 631 O 1 6.000 7.156 -1.156 + 632 H 2 1.000 0.445 0.555 + 633 H 2 1.000 0.392 0.608 + 634 O 1 6.000 7.176 -1.176 + 635 H 2 1.000 0.420 0.580 + 636 H 2 1.000 0.402 0.598 + 637 O 1 6.000 7.187 -1.187 + 638 H 2 1.000 0.406 0.594 + 639 H 2 1.000 0.405 0.595 + 640 O 1 6.000 7.158 -1.158 + 641 H 2 1.000 0.409 0.591 + 642 H 2 1.000 0.421 0.579 + 643 O 1 6.000 6.714 -0.714 + 644 H 2 1.000 0.413 0.587 + 645 H 2 1.000 0.409 0.591 + 646 O 1 6.000 7.152 -1.152 + 647 H 2 1.000 0.415 0.585 + 648 H 2 1.000 0.414 0.586 + 649 O 1 6.000 7.168 -1.168 + 650 H 2 1.000 0.421 0.579 + 651 H 2 1.000 0.424 0.576 + 652 O 1 6.000 7.192 -1.192 + 653 H 2 1.000 0.411 0.589 + 654 H 2 1.000 0.398 0.602 + 655 O 1 6.000 6.570 -0.570 + 656 H 2 1.000 0.382 0.618 + 657 H 2 1.000 0.426 0.574 + 658 O 1 6.000 7.023 -1.023 + 659 H 2 1.000 0.393 0.607 + 660 H 2 1.000 0.428 0.572 + 661 O 1 6.000 7.183 -1.183 + 662 H 2 1.000 0.432 0.568 + 663 H 2 1.000 0.389 0.611 + 664 O 1 6.000 7.182 -1.182 + 665 H 2 1.000 0.395 0.605 + 666 H 2 1.000 0.436 0.564 + 667 O 1 6.000 7.158 -1.158 + 668 H 2 1.000 0.416 0.584 + 669 H 2 1.000 0.417 0.583 + 670 O 1 6.000 7.158 -1.158 + 671 H 2 1.000 0.390 0.610 + 672 H 2 1.000 0.423 0.577 + 673 O 1 6.000 7.065 -1.065 + 674 H 2 1.000 0.412 0.588 + 675 H 2 1.000 0.399 0.601 + 676 O 1 6.000 6.680 -0.680 + 677 H 2 1.000 0.409 0.591 + 678 H 2 1.000 0.403 0.597 + 679 O 1 6.000 7.172 -1.172 + 680 H 2 1.000 0.421 0.579 + 681 H 2 1.000 0.407 0.593 + 682 O 1 6.000 7.197 -1.197 + 683 H 2 1.000 0.410 0.590 + 684 H 2 1.000 0.403 0.597 + 685 O 1 6.000 7.166 -1.166 + 686 H 2 1.000 0.400 0.600 + 687 H 2 1.000 0.440 0.560 + 688 O 1 6.000 7.034 -1.034 + 689 H 2 1.000 0.409 0.591 + 690 H 2 1.000 0.405 0.595 + 691 Pt 3 10.000 10.291 -0.291 + 692 Pt 3 10.000 10.286 -0.286 + 693 Pt 3 10.000 10.230 -0.230 + 694 Pt 3 10.000 10.121 -0.121 + 695 Pt 3 10.000 10.162 -0.162 + 696 Pt 3 10.000 10.200 -0.200 + 697 Pt 3 10.000 10.199 -0.199 + 698 Pt 3 10.000 10.184 -0.184 + 699 Pt 3 10.000 10.153 -0.153 + 700 Pt 3 10.000 10.223 -0.223 + 701 Pt 3 10.000 10.134 -0.134 + 702 Pt 3 10.000 10.219 -0.219 + 703 Pt 3 10.000 10.233 -0.233 + 704 Pt 3 10.000 10.128 -0.128 + 705 Pt 3 10.000 10.180 -0.180 + 706 Pt 3 10.000 10.278 -0.278 + 707 Pt 3 10.000 10.155 -0.155 + 708 Pt 3 10.000 10.148 -0.148 + 709 Pt 3 10.000 10.303 -0.303 + 710 Pt 3 10.000 10.255 -0.255 + 711 Pt 3 10.000 10.135 -0.135 + 712 Pt 3 10.000 10.208 -0.208 + 713 Pt 3 10.000 10.172 -0.172 + 714 Pt 3 10.000 10.193 -0.193 + 715 Pt 3 10.000 10.316 -0.316 + 716 Pt 3 10.000 10.210 -0.210 + 717 Pt 3 10.000 10.208 -0.208 + 718 Pt 3 10.000 10.217 -0.217 + 719 Pt 3 10.000 10.156 -0.156 + 720 Pt 3 10.000 10.154 -0.154 + 721 Pt 3 10.000 10.120 -0.120 + 722 Pt 3 10.000 10.138 -0.138 + 723 Pt 3 10.000 10.249 -0.249 + 724 Pt 3 10.000 10.112 -0.112 + 725 Pt 3 10.000 10.134 -0.134 + 726 Pt 3 10.000 10.149 -0.149 + 727 Pt 3 10.000 9.981 0.019 + 728 Pt 3 10.000 9.992 0.008 + 729 Pt 3 10.000 9.986 0.014 + 730 Pt 3 10.000 9.987 0.013 + 731 Pt 3 10.000 9.988 0.012 + 732 Pt 3 10.000 9.982 0.018 + 733 Pt 3 10.000 9.987 0.013 + 734 Pt 3 10.000 9.985 0.015 + 735 Pt 3 10.000 9.983 0.017 + 736 Pt 3 10.000 9.985 0.015 + 737 Pt 3 10.000 9.988 0.012 + 738 Pt 3 10.000 9.983 0.017 + 739 Pt 3 10.000 9.987 0.013 + 740 Pt 3 10.000 9.986 0.014 + 741 Pt 3 10.000 9.987 0.013 + 742 Pt 3 10.000 9.983 0.017 + 743 Pt 3 10.000 9.990 0.010 + 744 Pt 3 10.000 9.990 0.010 + 745 Pt 3 10.000 9.991 0.009 + 746 Pt 3 10.000 9.983 0.017 + 747 Pt 3 10.000 9.990 0.010 + 748 Pt 3 10.000 9.981 0.019 + 749 Pt 3 10.000 9.990 0.010 + 750 Pt 3 10.000 9.983 0.017 + 751 Pt 3 10.000 9.987 0.013 + 752 Pt 3 10.000 9.989 0.011 + 753 Pt 3 10.000 9.988 0.012 + 754 Pt 3 10.000 9.987 0.013 + 755 Pt 3 10.000 9.977 0.023 + 756 Pt 3 10.000 9.987 0.013 + 757 Pt 3 10.000 9.988 0.012 + 758 Pt 3 10.000 9.981 0.019 + 759 Pt 3 10.000 9.981 0.019 + 760 Pt 3 10.000 9.979 0.021 + 761 Pt 3 10.000 9.980 0.020 + 762 Pt 3 10.000 9.982 0.018 + 763 Pt 3 10.000 9.996 0.004 + 764 Pt 3 10.000 10.002 -0.002 + 765 Pt 3 10.000 9.992 0.008 + 766 Pt 3 10.000 9.998 0.002 + 767 Pt 3 10.000 9.997 0.003 + 768 Pt 3 10.000 9.994 0.006 + 769 Pt 3 10.000 9.998 0.002 + 770 Pt 3 10.000 10.005 -0.005 + 771 Pt 3 10.000 10.003 -0.003 + 772 Pt 3 10.000 10.001 -0.001 + 773 Pt 3 10.000 10.000 0.000 + 774 Pt 3 10.000 9.995 0.005 + 775 Pt 3 10.000 9.999 0.001 + 776 Pt 3 10.000 10.004 -0.004 + 777 Pt 3 10.000 9.998 0.002 + 778 Pt 3 10.000 9.998 0.002 + 779 Pt 3 10.000 10.004 -0.004 + 780 Pt 3 10.000 9.998 0.002 + 781 Pt 3 10.000 9.996 0.004 + 782 Pt 3 10.000 9.997 0.003 + 783 Pt 3 10.000 10.002 -0.002 + 784 Pt 3 10.000 9.995 0.005 + 785 Pt 3 10.000 9.998 0.002 + 786 Pt 3 10.000 9.997 0.003 + 787 Pt 3 10.000 9.993 0.007 + 788 Pt 3 10.000 9.994 0.006 + 789 Pt 3 10.000 9.990 0.010 + 790 Pt 3 10.000 10.003 -0.003 + 791 Pt 3 10.000 10.000 0.000 + 792 Pt 3 10.000 9.999 0.001 + 793 Pt 3 10.000 9.998 0.002 + 794 Pt 3 10.000 9.992 0.008 + 795 Pt 3 10.000 9.994 0.006 + 796 Pt 3 10.000 9.999 0.001 + 797 Pt 3 10.000 9.994 0.006 + 798 Pt 3 10.000 9.999 0.001 + 799 Pt 3 10.000 10.003 -0.003 + 800 Pt 3 10.000 10.001 -0.001 + 801 Pt 3 10.000 10.001 -0.001 + 802 Pt 3 10.000 9.993 0.007 + 803 Pt 3 10.000 9.994 0.006 + 804 Pt 3 10.000 9.997 0.003 + 805 Pt 3 10.000 9.991 0.009 + 806 Pt 3 10.000 9.990 0.010 + 807 Pt 3 10.000 9.992 0.008 + 808 Pt 3 10.000 10.006 -0.006 + 809 Pt 3 10.000 9.996 0.004 + 810 Pt 3 10.000 9.998 0.002 + 811 Pt 3 10.000 9.999 0.001 + 812 Pt 3 10.000 10.000 0.000 + 813 Pt 3 10.000 9.996 0.004 + 814 Pt 3 10.000 10.002 -0.002 + 815 Pt 3 10.000 10.002 -0.002 + 816 Pt 3 10.000 10.002 -0.002 + 817 Pt 3 10.000 9.996 0.004 + 818 Pt 3 10.000 9.995 0.005 + 819 Pt 3 10.000 9.998 0.002 + 820 Pt 3 10.000 9.998 0.002 + 821 Pt 3 10.000 10.000 -0.000 + 822 Pt 3 10.000 9.994 0.006 + 823 Pt 3 10.000 10.003 -0.003 + 824 Pt 3 10.000 10.004 -0.004 + 825 Pt 3 10.000 9.997 0.003 + 826 Pt 3 10.000 9.999 0.001 + 827 Pt 3 10.000 10.001 -0.001 + 828 Pt 3 10.000 9.999 0.001 + 829 Pt 3 10.000 9.999 0.001 + 830 Pt 3 10.000 9.995 0.005 + 831 Pt 3 10.000 9.995 0.005 + 832 Pt 3 10.000 9.997 0.003 + 833 Pt 3 10.000 9.996 0.004 + 834 Pt 3 10.000 10.002 -0.002 + 835 Pt 3 10.000 9.987 0.013 + 836 Pt 3 10.000 9.989 0.011 + 837 Pt 3 10.000 9.991 0.009 + 838 Pt 3 10.000 9.982 0.018 + 839 Pt 3 10.000 9.990 0.010 + 840 Pt 3 10.000 9.983 0.017 + 841 Pt 3 10.000 9.988 0.012 + 842 Pt 3 10.000 9.985 0.015 + 843 Pt 3 10.000 9.989 0.011 + 844 Pt 3 10.000 9.987 0.013 + 845 Pt 3 10.000 9.988 0.012 + 846 Pt 3 10.000 9.981 0.019 + 847 Pt 3 10.000 9.980 0.020 + 848 Pt 3 10.000 9.987 0.013 + 849 Pt 3 10.000 9.990 0.010 + 850 Pt 3 10.000 9.990 0.010 + 851 Pt 3 10.000 9.983 0.017 + 852 Pt 3 10.000 9.987 0.013 + 853 Pt 3 10.000 9.983 0.017 + 854 Pt 3 10.000 9.979 0.021 + 855 Pt 3 10.000 9.979 0.021 + 856 Pt 3 10.000 9.982 0.018 + 857 Pt 3 10.000 9.984 0.016 + 858 Pt 3 10.000 9.978 0.022 + 859 Pt 3 10.000 9.988 0.012 + 860 Pt 3 10.000 9.983 0.017 + 861 Pt 3 10.000 9.991 0.009 + 862 Pt 3 10.000 9.985 0.015 + 863 Pt 3 10.000 9.979 0.021 + 864 Pt 3 10.000 9.988 0.012 + 865 Pt 3 10.000 9.983 0.017 + 866 Pt 3 10.000 9.981 0.019 + 867 Pt 3 10.000 9.986 0.014 + 868 Pt 3 10.000 9.990 0.010 + 869 Pt 3 10.000 9.985 0.015 + 870 Pt 3 10.000 9.988 0.012 + 871 Pt 3 10.000 10.339 -0.339 + 872 Pt 3 10.000 10.120 -0.120 + 873 Pt 3 10.000 10.173 -0.173 + 874 Pt 3 10.000 10.161 -0.161 + 875 Pt 3 10.000 10.189 -0.189 + 876 Pt 3 10.000 10.199 -0.199 + 877 Pt 3 10.000 10.223 -0.223 + 878 Pt 3 10.000 10.195 -0.195 + 879 Pt 3 10.000 10.165 -0.165 + 880 Pt 3 10.000 10.293 -0.293 + 881 Pt 3 10.000 10.221 -0.221 + 882 Pt 3 10.000 10.145 -0.145 + 883 Pt 3 10.000 10.118 -0.118 + 884 Pt 3 10.000 10.188 -0.188 + 885 Pt 3 10.000 10.155 -0.155 + 886 Pt 3 10.000 10.276 -0.276 + 887 Pt 3 10.000 10.112 -0.112 + 888 Pt 3 10.000 10.218 -0.218 + 889 Pt 3 10.000 10.160 -0.160 + 890 Pt 3 10.000 10.202 -0.202 + 891 Pt 3 10.000 10.189 -0.189 + 892 Pt 3 10.000 10.283 -0.283 + 893 Pt 3 10.000 10.159 -0.159 + 894 Pt 3 10.000 10.323 -0.323 + 895 Pt 3 10.000 10.241 -0.241 + 896 Pt 3 10.000 10.166 -0.166 + 897 Pt 3 10.000 10.269 -0.269 + 898 Pt 3 10.000 10.184 -0.184 + 899 Pt 3 10.000 10.198 -0.198 + 900 Pt 3 10.000 10.279 -0.279 + 901 Pt 3 10.000 10.156 -0.156 + 902 Pt 3 10.000 10.164 -0.164 + 903 Pt 3 10.000 10.216 -0.216 + 904 Pt 3 10.000 10.190 -0.190 + 905 Pt 3 10.000 10.122 -0.122 + 906 Pt 3 10.000 10.272 -0.272 + + Total Charge 0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -9637.725071302593278 + + FORCES| Atomic forces [hartree/bohr] + FORCES| Atom x y z |f| + FORCES| 1 2.22104600E-02 1.20909520E-02 6.09903053E-03 2.60133394E-02 + FORCES| 2 -4.41516392E-03 -1.31707283E-03 3.66336744E-03 5.88630735E-03 + FORCES| 3 -1.17691429E-02 -2.01099802E-02 -1.22427086E-02 2.63212451E-02 + FORCES| 4 -7.46563089E-05 -2.28338978E-02 2.07250037E-03 2.29278809E-02 + FORCES| 5 -9.22650651E-03 3.70168039E-03 1.10520598E-03 1.00026167E-02 + FORCES| 6 2.00379922E-03 1.50081916E-02 4.69127175E-03 1.58514686E-02 + FORCES| 7 2.84845516E-02 -4.19792975E-03 -2.64157662E-02 3.90740963E-02 + FORCES| 8 -1.96345262E-02 2.01076130E-03 2.13931542E-03 1.98528197E-02 + FORCES| 9 -9.09938501E-03 2.95707982E-03 1.95221482E-02 2.17406853E-02 + FORCES| 10 9.22347810E-03 5.26727520E-03 1.10552266E-02 1.53308438E-02 + FORCES| 11 -8.76247949E-03 -5.55554589E-03 1.17272426E-03 1.04412844E-02 + FORCES| 12 1.65585461E-03 -2.00574404E-03 -1.04620818E-02 1.07805389E-02 + FORCES| 13 1.82884149E-02 1.01766804E-02 6.65836472E-03 2.19628041E-02 + FORCES| 14 -7.85645674E-03 -8.32826939E-03 -1.39096209E-02 1.80155915E-02 + FORCES| 15 -1.26270099E-02 -1.65804566E-03 -4.81280234E-03 1.36144614E-02 + FORCES| 16 -3.11800554E-03 -1.15574627E-02 8.67514539E-03 1.47836075E-02 + FORCES| 17 -4.95771161E-03 8.29082215E-03 -1.75159574E-02 2.00031348E-02 + FORCES| 18 9.42434763E-03 6.10215489E-03 1.01412990E-02 1.51294603E-02 + FORCES| 19 -1.77682188E-02 2.89730139E-03 8.67557129E-03 1.99842311E-02 + FORCES| 20 2.09082487E-02 -7.17002891E-03 -6.36165020E-03 2.30007558E-02 + FORCES| 21 -8.96642329E-03 8.88395298E-03 2.67193135E-03 1.29019605E-02 + FORCES| 22 2.56935179E-02 -7.61317613E-03 1.92278346E-02 3.29822215E-02 + FORCES| 23 -4.24213760E-03 -4.17757733E-03 -7.78643527E-03 9.80185992E-03 + FORCES| 24 -1.52558271E-02 1.40865814E-02 -1.15530317E-02 2.37622510E-02 + FORCES| 25 -3.36250748E-02 4.25227883E-03 1.60288118E-02 3.74920037E-02 + FORCES| 26 2.73267282E-02 -4.96501032E-04 -1.05836066E-02 2.93088607E-02 + FORCES| 27 9.04829146E-03 -3.95043070E-03 -9.60975759E-03 1.37776965E-02 + FORCES| 28 -6.74799524E-03 3.97929588E-02 -3.48018933E-02 5.32934029E-02 + FORCES| 29 -9.42278246E-03 -7.34509393E-03 1.60649653E-02 2.00205480E-02 + FORCES| 30 1.13786084E-02 -2.48683847E-02 9.65184084E-03 2.90011606E-02 + FORCES| 31 2.62872608E-02 1.44885191E-02 -1.85039287E-02 3.52609223E-02 + FORCES| 32 -1.34044401E-02 2.73321818E-03 9.84957649E-03 1.68571543E-02 + FORCES| 33 -1.46883177E-02 -1.97409400E-02 -2.40933344E-03 2.47235975E-02 + FORCES| 34 5.20497500E-03 1.31361724E-02 -4.75882700E-03 1.49096352E-02 + FORCES| 35 -5.55053625E-03 7.47665368E-03 2.06540183E-03 9.53806519E-03 + FORCES| 36 -7.52581045E-04 -2.54905543E-02 5.52636810E-03 2.60935908E-02 + FORCES| 37 2.68484200E-02 2.49148480E-02 1.94006504E-02 4.14484323E-02 + FORCES| 38 -5.27358832E-03 5.09765745E-04 -1.46974792E-02 1.56232676E-02 + FORCES| 39 -2.22392088E-02 -2.40589520E-02 -1.14083487E-02 3.46924487E-02 + FORCES| 40 5.96335721E-02 -1.53865221E-02 1.34691821E-02 6.30422624E-02 + FORCES| 41 -5.34668670E-02 1.51438601E-03 -9.45771378E-03 5.43180226E-02 + FORCES| 42 -1.04916368E-03 7.19640694E-04 1.87692729E-03 2.26748389E-03 + FORCES| 43 1.45421804E-03 -1.01108468E-03 -1.02447063E-03 2.04611398E-03 + FORCES| 44 -7.69223124E-03 -1.98117903E-03 -1.17659647E-03 8.02993593E-03 + FORCES| 45 5.04332760E-03 -6.10454385E-03 -1.56734575E-03 8.07199985E-03 + FORCES| 46 2.69372129E-02 -2.74563732E-02 -2.67494161E-03 3.85567268E-02 + FORCES| 47 -1.20075831E-02 2.08985133E-02 2.54548929E-02 3.50554059E-02 + FORCES| 48 -2.15320321E-02 -2.51211162E-03 -1.46501640E-02 2.61642201E-02 + FORCES| 49 9.94579380E-03 -9.73800419E-03 -1.31888150E-02 1.91753065E-02 + FORCES| 50 -7.45495400E-03 9.03447077E-03 1.74118493E-03 1.18418633E-02 + FORCES| 51 6.13925094E-03 1.22496589E-02 5.86808705E-04 1.37145503E-02 + FORCES| 52 5.76760009E-03 1.03096857E-02 -2.75213600E-03 1.21296778E-02 + FORCES| 53 -4.92806707E-03 -3.76130404E-03 2.02210194E-02 2.11500090E-02 + FORCES| 54 5.75827538E-04 3.74428089E-03 -1.93036851E-02 1.96718956E-02 + FORCES| 55 4.67996188E-03 -1.40056381E-02 1.27397514E-02 1.95028512E-02 + FORCES| 56 -1.53883717E-02 4.13680336E-03 -1.69434997E-02 2.32593488E-02 + FORCES| 57 -2.45874783E-04 1.21093642E-02 2.10558929E-03 1.22935211E-02 + FORCES| 58 7.96907298E-04 1.35234210E-02 -2.37236419E-02 2.73190256E-02 + FORCES| 59 -1.24588576E-02 -3.60264394E-03 1.64826499E-02 2.09733145E-02 + FORCES| 60 8.74469397E-03 -2.52179003E-03 1.15086304E-04 9.10177689E-03 + FORCES| 61 -1.00239929E-02 2.68416961E-02 1.67439173E-02 3.31860791E-02 + FORCES| 62 1.51469884E-02 -3.88864352E-02 -1.79209212E-02 4.54174583E-02 + FORCES| 63 1.47917524E-02 1.16509725E-02 -2.09445087E-03 1.89453906E-02 + FORCES| 64 -2.39641889E-02 -2.78938050E-03 -3.48274591E-02 4.23676162E-02 + FORCES| 65 -1.01426578E-02 -1.14786954E-02 1.86360049E-02 2.41233214E-02 + FORCES| 66 2.86479205E-02 1.56007652E-02 1.22252382E-02 3.48359537E-02 + FORCES| 67 -1.39220877E-02 1.08443224E-02 -3.22778458E-02 3.67869975E-02 + FORCES| 68 -3.15997907E-03 -1.44154012E-02 2.12986847E-02 2.59118357E-02 + FORCES| 69 1.08572951E-02 1.79486363E-03 4.02311751E-03 1.17169905E-02 + FORCES| 70 2.50967841E-02 -2.15319620E-02 -2.61151648E-02 4.21363951E-02 + FORCES| 71 -8.50253300E-03 9.05456138E-03 3.01403633E-03 1.27813366E-02 + FORCES| 72 -2.35497301E-02 1.52525855E-02 3.08493423E-02 4.17002766E-02 + FORCES| 73 -5.26839842E-03 1.32852219E-02 4.75646482E-03 1.50624400E-02 + FORCES| 74 2.32169380E-03 -1.12895590E-03 1.21383684E-03 2.85275365E-03 + FORCES| 75 1.09344674E-03 -1.28044059E-02 -8.15090766E-03 1.52179411E-02 + FORCES| 76 2.73231547E-03 3.46048683E-02 -1.45198261E-03 3.47429232E-02 + FORCES| 77 -1.29233642E-02 -8.51726601E-03 1.27517142E-02 2.00540115E-02 + FORCES| 78 6.74980829E-03 -2.88052804E-02 -1.20632258E-02 3.19503601E-02 + FORCES| 79 -6.41312868E-03 -7.39297322E-03 1.32858730E-02 1.65014755E-02 + FORCES| 80 1.02286472E-02 3.75635588E-03 -1.24366402E-02 1.65349766E-02 + FORCES| 81 -1.17437581E-02 1.20264757E-02 -1.31423239E-02 2.13371190E-02 + FORCES| 82 -4.08473530E-03 1.33808031E-03 -1.88749912E-02 1.93582234E-02 + FORCES| 83 1.03655621E-02 -1.56561365E-03 9.03048210E-03 1.38363879E-02 + FORCES| 84 -4.66131485E-03 3.99485124E-03 7.27579401E-03 9.51965708E-03 + FORCES| 85 1.72653640E-02 1.47773734E-02 -7.96227038E-04 2.27397787E-02 + FORCES| 86 -2.28000257E-02 -4.11599723E-03 3.37046152E-04 2.31710208E-02 + FORCES| 87 6.98385087E-03 -7.54045307E-03 -1.99616940E-03 1.04698280E-02 + FORCES| 88 5.20505796E-03 -1.13420347E-03 -1.02061806E-02 1.15128263E-02 + FORCES| 89 -3.10229557E-03 -1.61639404E-03 1.13548057E-03 3.67780963E-03 + FORCES| 90 2.24873365E-03 1.62851620E-03 5.91400771E-03 6.53332651E-03 + FORCES| 91 2.36172497E-02 -1.37403229E-02 1.78091487E-02 3.26149772E-02 + FORCES| 92 -1.51496347E-02 -4.74758168E-03 -1.12180779E-02 1.94395533E-02 + FORCES| 93 2.37166458E-03 1.12215919E-02 -6.71965421E-03 1.32929556E-02 + FORCES| 94 -3.41610684E-03 -2.32806177E-03 -1.73960457E-02 1.78804940E-02 + FORCES| 95 4.12644992E-03 3.14902835E-03 3.80100445E-03 6.43363065E-03 + FORCES| 96 -5.30925464E-03 1.47144664E-02 8.74442398E-03 1.79211790E-02 + FORCES| 97 -1.84233221E-02 1.50441926E-02 -1.83503201E-02 3.00413178E-02 + FORCES| 98 5.94960133E-03 -7.18294016E-03 6.20350218E-03 1.12015992E-02 + FORCES| 99 1.34723211E-02 -1.37202615E-02 1.43161176E-02 2.39729063E-02 + FORCES| 100 2.58320849E-03 1.95223313E-02 -1.87879304E-03 1.97819172E-02 + FORCES| 101 -6.18291687E-03 -2.17595798E-02 9.37286798E-03 2.44858822E-02 + FORCES| 102 -5.26696147E-04 -8.55607926E-03 -7.75291334E-03 1.15581818E-02 + FORCES| 103 5.14232412E-03 -9.65558261E-03 -2.05188637E-03 1.11303194E-02 + FORCES| 104 -3.56424855E-03 -1.77479431E-04 8.82908651E-04 3.67626092E-03 + FORCES| 105 -8.66306515E-03 7.75858400E-03 2.61534799E-03 1.19199148E-02 + FORCES| 106 -3.74764567E-02 -2.54641839E-02 -2.38872124E-02 5.12201951E-02 + FORCES| 107 3.67918989E-02 4.92746365E-03 -7.91507185E-04 3.71288325E-02 + FORCES| 108 -3.92060084E-03 1.97001594E-02 1.97667022E-02 2.81813752E-02 + FORCES| 109 -1.02163412E-02 -3.61174528E-04 5.42907695E-03 1.15749277E-02 + FORCES| 110 2.33768649E-02 1.39863792E-02 -6.59897147E-03 2.80293246E-02 + FORCES| 111 -5.07783251E-03 -6.15812006E-03 -7.44172820E-03 1.09126598E-02 + FORCES| 112 -4.20654851E-03 2.55266153E-04 5.65165337E-03 7.04992177E-03 + FORCES| 113 8.17645404E-03 5.60483466E-04 5.57327600E-03 9.91110225E-03 + FORCES| 114 -2.91545698E-03 -1.47887841E-03 3.10992422E-04 3.28385247E-03 + FORCES| 115 -1.52070750E-02 -1.72909905E-02 -2.23261724E-02 3.20732202E-02 + FORCES| 116 -1.75446763E-03 -5.99259770E-03 8.45073435E-03 1.05073448E-02 + FORCES| 117 2.13193768E-02 8.65271338E-03 6.27753309E-03 2.38493752E-02 + FORCES| 118 6.21093985E-03 1.48106206E-02 -8.87889395E-03 1.83511584E-02 + FORCES| 119 -1.86456858E-02 2.34054308E-03 2.12579834E-03 1.89118683E-02 + FORCES| 120 1.39702612E-03 -1.26950689E-02 3.53169666E-03 1.32510127E-02 + FORCES| 121 -5.14981359E-02 -1.20637178E-02 -9.83240181E-03 5.37983961E-02 + FORCES| 122 3.57870643E-02 1.10995275E-02 2.56970388E-03 3.75568484E-02 + FORCES| 123 3.81135030E-03 3.78911125E-03 1.25560962E-02 1.36579394E-02 + FORCES| 124 9.70262856E-03 2.11205857E-02 -1.30496624E-02 2.66554653E-02 + FORCES| 125 -9.71125767E-03 -3.30743935E-02 2.18618025E-03 3.45398815E-02 + FORCES| 126 2.27993681E-03 6.21583818E-05 1.10174246E-03 2.53294532E-03 + FORCES| 127 -8.49996462E-03 -7.60588652E-03 -3.77763325E-02 3.94607426E-02 + FORCES| 128 -7.62587401E-03 3.61374843E-03 9.24373216E-03 1.25163779E-02 + FORCES| 129 6.74330775E-03 1.01057351E-03 2.12113412E-02 2.22803603E-02 + FORCES| 130 4.48022744E-04 -5.23336726E-04 -2.00734226E-02 2.00852409E-02 + FORCES| 131 1.10861688E-02 -4.66852199E-03 -5.43290226E-03 1.31990403E-02 + FORCES| 132 -3.60192582E-03 5.55208356E-03 2.58504302E-02 2.66841572E-02 + FORCES| 133 -2.66688389E-03 -2.53236330E-02 -1.65675035E-03 2.55175132E-02 + FORCES| 134 -1.14431166E-02 1.74835795E-02 3.53775103E-03 2.11928326E-02 + FORCES| 135 4.00516296E-03 1.67437441E-03 -1.04435902E-02 1.13098822E-02 + FORCES| 136 1.61799714E-02 1.77546111E-02 1.19943853E-02 2.68492639E-02 + FORCES| 137 -8.20668920E-03 -6.10481480E-03 2.03686746E-03 1.04291582E-02 + FORCES| 138 -1.18825349E-02 -5.73561667E-03 -1.40904682E-02 1.93037103E-02 + FORCES| 139 6.48502989E-03 7.04116226E-03 2.20384029E-02 2.40275837E-02 + FORCES| 140 2.49078030E-03 -1.59663303E-02 -1.02357247E-02 1.91284539E-02 + FORCES| 141 -1.44785602E-02 7.09795036E-03 -1.32248115E-02 2.08543819E-02 + FORCES| 142 4.36063503E-02 -9.21625744E-03 -2.68205102E-02 5.20172370E-02 + FORCES| 143 -1.66995482E-02 4.24754117E-03 2.22558608E-02 2.81467556E-02 + FORCES| 144 -1.65603991E-02 2.22402792E-03 1.48605803E-02 2.23613498E-02 + FORCES| 145 -3.81643585E-03 3.18770543E-02 -1.02378679E-02 3.36975624E-02 + FORCES| 146 -1.56372212E-02 -4.50845113E-03 2.91480317E-03 1.65331454E-02 + FORCES| 147 1.45624596E-02 -3.22111212E-02 9.17189550E-03 3.65204768E-02 + FORCES| 148 7.02246555E-03 1.06909274E-02 -1.01137664E-02 1.63064166E-02 + FORCES| 149 5.60306883E-03 -9.08802455E-03 -2.96023557E-04 1.06805524E-02 + FORCES| 150 -4.85315556E-03 -8.28363849E-04 5.65339072E-03 7.49667474E-03 + FORCES| 151 -1.45868332E-02 5.66631352E-03 6.55947451E-03 1.69678967E-02 + FORCES| 152 3.10977919E-03 5.61164399E-03 -1.08622220E-02 1.26154327E-02 + FORCES| 153 2.09108744E-02 3.93648960E-03 5.34257270E-03 2.19386349E-02 + FORCES| 154 -4.32220482E-04 1.50637982E-02 6.68385029E-04 1.50848126E-02 + FORCES| 155 -6.91495371E-03 1.63338371E-03 -6.79253667E-03 9.82970404E-03 + FORCES| 156 -3.21299371E-03 -1.41678175E-02 4.09890151E-03 1.50947466E-02 + FORCES| 157 -5.92285288E-03 3.56076331E-03 -3.92302004E-02 3.98342547E-02 + FORCES| 158 -1.02741207E-02 5.00319609E-04 -3.59663817E-03 1.08969574E-02 + FORCES| 159 2.09706284E-02 -2.06869017E-03 4.05585022E-02 4.57060044E-02 + FORCES| 160 9.70419334E-03 8.33306221E-03 7.28728057E-03 1.47212687E-02 + FORCES| 161 -9.25035809E-03 -1.11649862E-02 -6.01444716E-03 1.56971213E-02 + FORCES| 162 2.54996260E-04 -2.70452118E-03 1.01691954E-02 1.05257775E-02 + FORCES| 163 1.03742665E-02 6.89683936E-03 -1.63101297E-02 2.05234531E-02 + FORCES| 164 -5.15355301E-03 -3.16031840E-04 8.44424881E-03 9.89769280E-03 + FORCES| 165 -3.46952647E-03 -8.37060519E-03 3.92655241E-03 9.87534601E-03 + FORCES| 166 -3.34767223E-02 -1.17189901E-02 4.76453679E-03 3.57872390E-02 + FORCES| 167 3.49424335E-02 2.51567328E-02 -1.14154970E-02 4.45437811E-02 + FORCES| 168 -7.63425707E-03 -1.65195475E-02 -2.23806120E-03 1.83353824E-02 + FORCES| 169 -5.67421311E-03 -3.62335315E-03 -1.89399332E-02 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1.38001667E-02 1.47696925E-02 + FORCES| 883 -1.25132180E-02 -1.29867460E-02 1.55185507E-02 2.37920493E-02 + FORCES| 884 -2.28703337E-03 -8.53896441E-03 -2.73869954E-04 8.84417547E-03 + FORCES| 885 -2.96286730E-03 6.65814209E-03 8.65949354E-03 1.13179621E-02 + FORCES| 886 -1.67593420E-02 -3.01536783E-02 -1.88390323E-03 3.45495145E-02 + FORCES| 887 -1.69066588E-03 -2.37675928E-02 1.99482332E-02 3.10755342E-02 + FORCES| 888 1.31758081E-02 -1.58066900E-03 -8.17640661E-03 1.55869836E-02 + FORCES| 889 2.85550011E-02 1.07436416E-02 1.01743784E-02 3.21610308E-02 + FORCES| 890 6.14826163E-04 -5.45298111E-03 -7.52602390E-03 9.31418542E-03 + FORCES| 891 5.09455441E-04 -9.91194425E-03 -1.73007561E-03 1.00746883E-02 + FORCES| 892 5.76128410E-03 2.17686458E-02 5.80599609E-03 2.32545894E-02 + FORCES| 893 3.63844858E-03 2.13457560E-02 6.25879117E-03 2.25400105E-02 + FORCES| 894 -1.50462621E-02 -1.40372976E-02 -1.85226530E-02 2.76861771E-02 + FORCES| 895 1.55980588E-02 2.68767544E-03 2.79306887E-02 3.21036822E-02 + FORCES| 896 9.43469293E-03 1.14088744E-02 1.16972331E-02 1.88679916E-02 + FORCES| 897 -1.63090583E-02 7.87041898E-03 1.11971121E-02 2.12909417E-02 + FORCES| 898 1.79135905E-02 -2.67759342E-03 -2.60691116E-03 1.82992409E-02 + FORCES| 899 -2.37733302E-02 1.17023875E-02 1.15538450E-02 2.89068925E-02 + FORCES| 900 -6.82725851E-05 6.33201483E-04 -1.54383581E-02 1.54514887E-02 + FORCES| 901 -3.26053479E-03 -8.10221215E-03 -5.25045920E-03 1.01903999E-02 + FORCES| 902 7.99414372E-03 -1.43438522E-02 -6.21770631E-04 1.64328643E-02 + FORCES| 903 -6.51082281E-03 8.85814172E-04 -1.54656885E-02 1.68036604E-02 + FORCES| 904 -2.94795107E-03 4.50567520E-03 9.71813795E-03 1.11100733E-02 + FORCES| 905 -4.22036919E-03 -2.15700597E-03 1.36229012E-02 1.44238562E-02 + FORCES| 906 6.06763912E-03 1.31882527E-03 -7.50723125E-03 9.74238500E-03 + FORCES| Sum -1.82462703E-02 -3.35941561E-03 -8.58599217E-03 + FORCES| Total atomic force 2.04433685E-02 + + STRESS| Analytical stress tensor [bar] + STRESS| x y z + STRESS| x -2.60150458500E+04 -8.76461756245E+02 -2.91228225972E+02 + STRESS| y -8.76461756245E+02 -2.75167750761E+04 1.66613676580E+03 + STRESS| z -2.91228225972E+02 1.66613676580E+03 -5.18237563546E+03 + STRESS| 1/3 Trace -1.95713988538E+04 + STRESS| Determinant -3.63042098986E+12 + + STRESS| Eigenvectors and eigenvalues of the analytical stress tensor [bar] + STRESS| 1 2 3 + STRESS| Eigenvalues -2.80063677617E+04 -2.56550927309E+04 -5.05273606895E+03 + STRESS| x 0.394477371093 0.918748909043 -0.016971912881 + STRESS| y 0.916818829748 -0.392270335782 0.074613786159 + STRESS| z -0.061893756668 0.044993619517 0.997068070439 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 5 x 5 x 128 30806425600 0.0% 100.0% 0.0% + flops 5 x 5 x 132 31769126400 0.0% 100.0% 0.0% + flops 5 x 13 x 128 34703851520 0.0% 100.0% 0.0% + flops 13 x 5 x 128 34727280640 0.0% 100.0% 0.0% + flops 20 x 13 x 128 35458908160 0.0% 100.0% 0.0% + flops 13 x 20 x 128 35548364800 0.0% 100.0% 0.0% + flops 5 x 13 x 132 35788346880 0.0% 100.0% 0.0% + flops 13 x 5 x 132 35812508160 0.0% 100.0% 0.0% + flops 20 x 13 x 132 36566999040 0.0% 100.0% 0.0% + flops 13 x 20 x 132 36659251200 0.0% 100.0% 0.0% + flops 13 x 13 x 128 36815241216 0.0% 100.0% 0.0% + flops 13 x 13 x 132 37965717504 0.0% 100.0% 0.0% + flops 20 x 5 x 128 38587596800 0.0% 100.0% 0.0% + flops 5 x 20 x 128 38602342400 0.0% 100.0% 0.0% + flops 20 x 5 x 132 39793459200 0.0% 100.0% 0.0% + flops 5 x 20 x 132 39808665600 0.0% 100.0% 0.0% + flops 20 x 20 x 128 153590169600 0.0% 100.0% 0.0% + flops 20 x 20 x 132 158389862400 0.0% 100.0% 0.0% + flops 5 x 5 x 160 539112448000 0.0% 100.0% 0.0% + flops 5 x 13 x 160 607317401600 0.0% 100.0% 0.0% + flops 13 x 5 x 160 607727411200 0.0% 100.0% 0.0% + flops 20 x 13 x 160 620530892800 0.0% 100.0% 0.0% + flops 13 x 20 x 160 622096384000 0.0% 100.0% 0.0% + flops 13 x 13 x 160 644266721280 0.0% 100.0% 0.0% + flops 20 x 5 x 160 675282944000 0.0% 100.0% 0.0% + flops 5 x 20 x 160 675540992000 0.0% 100.0% 0.0% + flops 20 x 20 x 160 2687827968000 0.0% 100.0% 0.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 8.571097E+12 0.0% 100.0% 0.0% + flops max/rank 42.467200E+09 0.0% 100.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 246703104 0.0% 100.0% 0.0% + number of processed stacks 2337792 0.0% 100.0% 0.0% + average stack size 0.0 105.5 0.0 + marketing flops 24.372077E+12 + ------------------------------------------------------------------------------- + # multiplications 64 + max memory usage/rank 917.016576E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 491520 + MPI messages size (bytes): + total size 369.024041E+09 + min size 613.376000E+03 + max size 770.560000E+03 + average size 750.781312E+03 + MPI breakdown and total messages size (bytes): + size <= 128 0 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 491520 369024000000 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Bcast 28 12. + MP_Allreduce 393 12. + MP_Alltoall 1792 660976. + MP_ISend 4096 355942. + MP_IRecv 4096 351150. + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - DBM STATISTICS - + - - + ------------------------------------------------------------------------------- + M x N x K COUNT PERCENT + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - GRID STATISTICS - + - - + ------------------------------------------------------------------------------- + LP KERNEL BACKEND COUNT PERCENT + 3 collocate general CPU 44493312 18.85% + 3 integrate general CPU 44030040 18.66% + 2 collocate general CPU 41710208 17.67% + 2 integrate general CPU 41058486 17.40% + 4 collocate general CPU 31343232 13.28% + 4 integrate general CPU 30853494 13.07% + 6 integrate general CPU 695208 0.29% + 5 integrate general CPU 651722 0.28% + 7 integrate general CPU 489738 0.21% + 0 collocate general CPU 463872 0.20% + 0 integrate general CPU 231936 0.10% + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 874 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2236564 cutoff [a.u.] 200.00 + count for grid 2: 2123780 cutoff [a.u.] 66.67 + count for grid 3: 1442823 cutoff [a.u.] 22.22 + count for grid 4: 1123634 cutoff [a.u.] 7.41 + total gridlevel count : 6926801 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 222 2659372. + MP_Allreduce 1397 141097. + MP_Sync 835 + MP_Alltoall 2064 303419690. + MP_SendRecv 33660 21013. + MP_ISendRecv 32640 21600. + MP_Wait 47448 + MP_ISend 23096 214006. + MP_IRecv 23096 214006. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - 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 + + 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 + + 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 + + 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 0.062 0.067 400.687 400.689 + qs_forces 1 2.0 0.004 0.006 399.482 399.485 + qs_energies 1 3.0 0.001 0.005 395.096 395.107 + scf_env_do_scf 1 4.0 0.001 0.003 334.526 334.984 + scf_env_do_scf_inner_loop 63 5.0 0.011 0.017 334.524 334.982 + qs_scf_new_mos 63 6.0 0.002 0.003 208.657 209.024 + eigensolver 63 7.0 0.010 0.026 198.347 198.515 + cp_fm_diag_elpa 63 8.0 0.001 0.002 141.192 141.440 + cp_fm_diag_elpa_base 63 9.0 139.389 140.565 141.026 141.042 + rebuild_ks_matrix 64 7.0 0.001 0.002 69.145 69.169 + qs_ks_build_kohn_sham_matrix 64 8.0 0.018 0.026 69.144 69.167 + qs_ks_update_qs_env 63 6.0 0.001 0.002 66.642 66.668 + cp_fm_triangular_multiply 189 8.0 56.241 57.149 56.241 57.149 + sum_up_and_integrate 64 9.0 0.002 0.003 53.586 53.645 + integrate_v_rspace 64 10.0 0.003 0.005 53.532 53.593 + qs_rho_update_rho_low 64 6.0 0.001 0.001 53.413 53.471 + calculate_rho_elec 64 7.0 0.024 0.027 53.412 53.471 + scf_post_calculation_gpw 1 4.0 0.000 0.000 52.046 52.116 + write_available_results 1 5.0 0.000 0.000 52.046 52.115 + mp_sum_dm 134 5.4 51.182 51.687 51.182 51.687 + write_mo_dependent_results 1 6.0 0.000 0.002 15.376 50.568 + write_mos_molden 1 7.0 0.144 35.839 15.375 50.568 + write_mo_free_results 1 6.0 0.003 0.005 36.670 36.816 + mulliken_population_analysis 1 7.0 0.002 0.003 36.168 36.315 + grid_collocate_task_list 64 8.0 30.002 31.992 30.002 31.992 + grid_integrate_task_list 64 11.0 27.902 29.034 27.902 29.034 + mp_waitany 11960 12.4 22.398 27.517 22.398 27.517 + density_rs2pw 64 8.0 0.004 0.006 22.147 23.959 + potential_pw2rs 64 11.0 0.004 0.006 23.779 23.866 + transfer_pw2rs 258 11.9 0.005 0.011 22.192 22.316 + transfer_rs2pw 258 9.0 0.007 0.014 19.988 22.031 + fft_wrap_pw1pw2 1151 11.0 0.025 0.031 18.154 18.782 + fft_wrap_pw1pw2_200 767 12.3 0.536 0.701 16.529 17.237 + transfer_pw2rs_200 66 12.8 3.767 5.792 14.375 15.502 + cp_fm_get_submatrix 1 8.0 0.563 0.683 15.232 15.302 + fft3d_pb 767 13.3 3.583 4.340 14.224 15.068 + transfer_rs2pw_200 66 10.0 2.100 5.160 12.625 14.544 + qs_vxc_create 64 9.0 0.002 0.006 12.585 12.740 + xc_vxc_pw_create 64 10.0 0.097 0.170 12.583 12.738 + mp_alltoall_z22v 1918 15.1 9.254 10.603 9.254 10.603 + mp_waitall_1 44704 13.7 7.677 10.003 7.677 10.003 + xc_pw_derive 384 12.0 0.004 0.005 9.000 9.270 + cp_dbcsr_plus_fm_fm_t 64 8.0 0.004 0.006 7.833 8.212 + calculate_dm_sparse 63 7.0 0.009 0.011 7.696 8.059 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 0 + + 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200 zcmbR27wQ`j$;eQ~P_3SlTAW;@Zl$1ZlV+i=qoAIaUsO_*m=~X4l#&V(cT3DEP6dh= zXCxM+0{I$-ItrGWItsN4WCN}%oW2tc_NN?>EAZ#|6DxM$^@J7kN_PF-5951rE= 2023 STRESS| block for a diagonal tensor, with eigenvector trailer.""" + zero = f"{0.0:20.11E}" + return [ + f" STRESS| {kind} stress tensor [{unit}]", + " STRESS| x y z", + f" STRESS| x {diag:20.11E}{zero}{zero}", + f" STRESS| y {zero}{diag:20.11E}{zero}", + f" STRESS| z {zero}{zero}{diag:20.11E}", + f" STRESS| 1/3 Trace {diag:20.11E}", + f" STRESS| Determinant {diag**3:20.11E}", + "", + f" STRESS| Eigenvectors and eigenvalues of the {kind.lower()} stress tensor [{unit}]", + " STRESS| 1 2 3", + f" STRESS| Eigenvalues {diag:20.11E}{diag:20.11E}{diag:20.11E}", + " STRESS| x 1.000000000000 0.000000000000 0.000000000000", + " STRESS| y 0.000000000000 1.000000000000 0.000000000000", + " STRESS| z 0.000000000000 0.000000000000 1.000000000000", + ] + + def test_cp2k2025_stress_block_matches_legacy_block(self): + """STRESS| blocks in GPa or bar give the same virial as the legacy GPa block.""" + fname = self.create_cp2k_output_2025() + try: + legacy = dpdata.LabeledSystem(fname, fmt="cp2k/output") + finally: + os.unlink(fname) + for kind, unit, diag in [ + ("Analytical", "GPa", 0.12345678), + ("Analytical", "bar", 0.12345678e4), + ("Numerical", "bar", 0.12345678e4), + ]: + with self.subTest(kind=kind, unit=unit): + fname = self.create_cp2k_output_2025( + stress_lines=self.stress_block_lines(kind, unit, diag) + ) + try: + system = dpdata.LabeledSystem(fname, fmt="cp2k/output") + finally: + os.unlink(fname) + np.testing.assert_allclose( + system.data["virials"], legacy.data["virials"], rtol=1e-10 + ) + + def test_cp2k2025_stress_block_unsupported_unit(self): + """An unknown STRESS| unit is reported instead of silently misconverted.""" + fname = self.create_cp2k_output_2025( + stress_lines=self.stress_block_lines("Analytical", "atm", 1.0) + ) + try: + with self.assertRaisesRegex(RuntimeError, r"stress unit \[atm\]"): + dpdata.formats.cp2k.output.get_frames(fname) + finally: + os.unlink(fname) + + +class TestCp2k2025_2Output(unittest.TestCase, CompLabeledSys): + """Real CP2K 2025.2 ENERGY_FORCE output with a STRESS| block in bar.""" + + def setUp(self): + self.system_1 = dpdata.LabeledSystem( + "cp2k/cp2k_2025_2_output/cp2k_output", fmt="cp2k/output" + ) + self.system_2 = dpdata.LabeledSystem( + "cp2k/cp2k_2025_2_output/deepmd", fmt="deepmd/npy" + ) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + def test_atoms(self): + self.assertEqual(self.system_1.data["atom_names"], ["O", "H", "Pt"]) + self.assertEqual(self.system_1.data["atom_numbs"], [230, 460, 216]) + + def test_virial_from_stress_block(self): + # stress [bar] * 1e5 Pa/bar * V [angstrom^3] * 1e-30 / e [J/eV] + expected = np.array( + [ + [-165.97467866, -5.59178174, -1.85802137], + [-5.59178174, -175.55563528, 10.62986842], + [-1.85802137, 10.62986842, -33.06329482], + ] + ) + np.testing.assert_allclose( + self.system_1.data["virials"][0], expected, rtol=1e-8 + ) + if __name__ == "__main__": unittest.main() From 58802ed180df1a4d15e566a56d3cb2f9b3a95b17 Mon Sep 17 00:00:00 2001 From: "Zhu, Jia-Xin" Date: Thu, 24 Sep 2026 15:46:21 +0200 Subject: [PATCH 2/2] fix(cp2k): reset stress when a legacy STRESS TENSOR block starts A STRESS| block cleared the collected stress rows, but the legacy "STRESS TENSOR [GPa]" header did not, so a legacy block following a STRESS| block appended to it and produced a (6, 3) virial. Clear the rows and the STRESS| state on the legacy header too, so the last printed tensor wins in either order. Co-Authored-By: Claude Opus 5.5 --- dpdata/formats/cp2k/output.py | 2 ++ tests/test_cp2k_2025_output.py | 27 +++++++++++++++++++++++++++ 2 files changed, 29 insertions(+) diff --git a/dpdata/formats/cp2k/output.py b/dpdata/formats/cp2k/output.py index 689dd942..e6480944 100644 --- a/dpdata/formats/cp2k/output.py +++ b/dpdata/formats/cp2k/output.py @@ -491,6 +491,8 @@ def get_frames(fname): force.append(ii.split()[3:6]) # add reading stress tensor if "STRESS TENSOR [GPa" in ii: + stress = [] + stress_block_idx = None stress_flag = True stress_idx = idx if stress_flag: diff --git a/tests/test_cp2k_2025_output.py b/tests/test_cp2k_2025_output.py index 45fa60a9..9f49acde 100644 --- a/tests/test_cp2k_2025_output.py +++ b/tests/test_cp2k_2025_output.py @@ -264,6 +264,33 @@ def test_cp2k2025_stress_block_matches_legacy_block(self): system.data["virials"], legacy.data["virials"], rtol=1e-10 ) + def test_cp2k2025_stress_last_block_wins(self): + """A legacy block after a STRESS| block replaces it rather than appending.""" + fname = self.create_cp2k_output_2025() + try: + legacy = dpdata.LabeledSystem(fname, fmt="cp2k/output") + finally: + os.unlink(fname) + fname = self.create_cp2k_output_2025( + stress_lines=[ + *self.stress_block_lines("Analytical", "GPa", 9.0), + "", + " STRESS TENSOR [GPa]", + "", + " X Y Z", + " X 0.12345678 0.00000000 0.00000000", + " Y 0.00000000 0.12345678 0.00000000", + " Z 0.00000000 0.00000000 0.12345678", + ] + ) + try: + system = dpdata.LabeledSystem(fname, fmt="cp2k/output") + finally: + os.unlink(fname) + np.testing.assert_allclose( + system.data["virials"], legacy.data["virials"], rtol=1e-10 + ) + def test_cp2k2025_stress_block_unsupported_unit(self): """An unknown STRESS| unit is reported instead of silently misconverted.""" fname = self.create_cp2k_output_2025(