----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:21:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.391329349155292 0.000000000000000 0.000000000000000 b -3.695664674577646 6.401078984105983 0.000000000000000 c 0.000000000000000 0.000000000000000 4.248782680000000 Atomic positions (fractional): *1 Cl 0.30243689281186 0.91466272405074 0.75000000000000 35.453 2 Cl 0.38777416876112 0.30243689281186 0.25000000000000 35.453 3 Cl 0.69756310718814 0.08533727594926 0.25000000000000 35.453 4 Cl 0.61222583123888 0.69756310718814 0.75000000000000 35.453 5 Cl 0.08533727594926 0.38777416876112 0.75000000000000 35.453 6 Cl 0.91466272405074 0.61222583123888 0.25000000000000 35.453 *7 Pr 0.66666666666667 0.33333333333333 0.75000000000000 140.908 8 Pr 0.33333333333333 0.66666666666667 0.25000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.391329349155292 0.000000000000000 0.000000000000000 b -3.695664674577646 6.401078984105983 0.000000000000000 c 0.000000000000000 0.000000000000000 4.248782680000000 Atomic positions (fractional): *1 Cl 0.30243689281186 0.91466272405074 0.75000000000000 35.453 > 1 2 Cl 0.38777416876112 0.30243689281186 0.25000000000000 35.453 > 2 3 Cl 0.69756310718814 0.08533727594926 0.25000000000000 35.453 > 3 4 Cl 0.61222583123888 0.69756310718814 0.75000000000000 35.453 > 4 5 Cl 0.08533727594926 0.38777416876112 0.75000000000000 35.453 > 5 6 Cl 0.91466272405074 0.61222583123888 0.25000000000000 35.453 > 6 *7 Pr 0.66666666666667 0.33333333333333 0.75000000000000 140.908 > 7 8 Pr 0.33333333333333 0.66666666666667 0.25000000000000 140.908 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.782658698310584 0.000000000000000 0.000000000000000 b -7.391329349155292 12.802157968211967 0.000000000000000 c 0.000000000000000 0.000000000000000 16.995130719999999 Atomic positions (fractional): *1 Cl 0.15121844640593 0.45733136202537 0.18750000000000 35.453 > 1 2 Cl 0.65121844640593 0.45733136202537 0.18750000000000 35.453 > 1 3 Cl 0.15121844640593 0.95733136202537 0.18750000000000 35.453 > 1 4 Cl 0.65121844640593 0.95733136202537 0.18750000000000 35.453 > 1 5 Cl 0.15121844640593 0.45733136202537 0.43750000000000 35.453 > 1 6 Cl 0.65121844640593 0.45733136202537 0.43750000000000 35.453 > 1 7 Cl 0.15121844640593 0.95733136202537 0.43750000000000 35.453 > 1 8 Cl 0.65121844640593 0.95733136202537 0.43750000000000 35.453 > 1 9 Cl 0.15121844640593 0.45733136202537 0.68750000000000 35.453 > 1 10 Cl 0.65121844640593 0.45733136202537 0.68750000000000 35.453 > 1 11 Cl 0.15121844640593 0.95733136202537 0.68750000000000 35.453 > 1 12 Cl 0.65121844640593 0.95733136202537 0.68750000000000 35.453 > 1 13 Cl 0.15121844640593 0.45733136202537 0.93750000000000 35.453 > 1 14 Cl 0.65121844640593 0.45733136202537 0.93750000000000 35.453 > 1 15 Cl 0.15121844640593 0.95733136202537 0.93750000000000 35.453 > 1 16 Cl 0.65121844640593 0.95733136202537 0.93750000000000 35.453 > 1 17 Cl 0.19388708438056 0.15121844640593 0.06250000000000 35.453 > 2 18 Cl 0.69388708438056 0.15121844640593 0.06250000000000 35.453 > 2 19 Cl 0.19388708438056 0.65121844640593 0.06250000000000 35.453 > 2 20 Cl 0.69388708438056 0.65121844640593 0.06250000000000 35.453 > 2 21 Cl 0.19388708438056 0.15121844640593 0.31250000000000 35.453 > 2 22 Cl 0.69388708438056 0.15121844640593 0.31250000000000 35.453 > 2 23 Cl 0.19388708438056 0.65121844640593 0.31250000000000 35.453 > 2 24 Cl 0.69388708438056 0.65121844640593 0.31250000000000 35.453 > 2 25 Cl 0.19388708438056 0.15121844640593 0.56250000000000 35.453 > 2 26 Cl 0.69388708438056 0.15121844640593 0.56250000000000 35.453 > 2 27 Cl 0.19388708438056 0.65121844640593 0.56250000000000 35.453 > 2 28 Cl 0.69388708438056 0.65121844640593 0.56250000000000 35.453 > 2 29 Cl 0.19388708438056 0.15121844640593 0.81250000000000 35.453 > 2 30 Cl 0.69388708438056 0.15121844640593 0.81250000000000 35.453 > 2 31 Cl 0.19388708438056 0.65121844640593 0.81250000000000 35.453 > 2 32 Cl 0.69388708438056 0.65121844640593 0.81250000000000 35.453 > 2 33 Cl 0.34878155359407 0.04266863797463 0.06250000000000 35.453 > 3 34 Cl 0.84878155359407 0.04266863797463 0.06250000000000 35.453 > 3 35 Cl 0.34878155359407 0.54266863797463 0.06250000000000 35.453 > 3 36 Cl 0.84878155359407 0.54266863797463 0.06250000000000 35.453 > 3 37 Cl 0.34878155359407 0.04266863797463 0.31250000000000 35.453 > 3 38 Cl 0.84878155359407 0.04266863797463 0.31250000000000 35.453 > 3 39 Cl 0.34878155359407 0.54266863797463 0.31250000000000 35.453 > 3 40 Cl 0.84878155359407 0.54266863797463 0.31250000000000 35.453 > 3 41 Cl 0.34878155359407 0.04266863797463 0.56250000000000 35.453 > 3 42 Cl 0.84878155359407 0.04266863797463 0.56250000000000 35.453 > 3 43 Cl 0.34878155359407 0.54266863797463 0.56250000000000 35.453 > 3 44 Cl 0.84878155359407 0.54266863797463 0.56250000000000 35.453 > 3 45 Cl 0.34878155359407 0.04266863797463 0.81250000000000 35.453 > 3 46 Cl 0.84878155359407 0.04266863797463 0.81250000000000 35.453 > 3 47 Cl 0.34878155359407 0.54266863797463 0.81250000000000 35.453 > 3 48 Cl 0.84878155359407 0.54266863797463 0.81250000000000 35.453 > 3 49 Cl 0.30611291561944 0.34878155359407 0.18750000000000 35.453 > 4 50 Cl 0.80611291561944 0.34878155359407 0.18750000000000 35.453 > 4 51 Cl 0.30611291561944 0.84878155359407 0.18750000000000 35.453 > 4 52 Cl 0.80611291561944 0.84878155359407 0.18750000000000 35.453 > 4 53 Cl 0.30611291561944 0.34878155359407 0.43750000000000 35.453 > 4 54 Cl 0.80611291561944 0.34878155359407 0.43750000000000 35.453 > 4 55 Cl 0.30611291561944 0.84878155359407 0.43750000000000 35.453 > 4 56 Cl 0.80611291561944 0.84878155359407 0.43750000000000 35.453 > 4 57 Cl 0.30611291561944 0.34878155359407 0.68750000000000 35.453 > 4 58 Cl 0.80611291561944 0.34878155359407 0.68750000000000 35.453 > 4 59 Cl 0.30611291561944 0.84878155359407 0.68750000000000 35.453 > 4 60 Cl 0.80611291561944 0.84878155359407 0.68750000000000 35.453 > 4 61 Cl 0.30611291561944 0.34878155359407 0.93750000000000 35.453 > 4 62 Cl 0.80611291561944 0.34878155359407 0.93750000000000 35.453 > 4 63 Cl 0.30611291561944 0.84878155359407 0.93750000000000 35.453 > 4 64 Cl 0.80611291561944 0.84878155359407 0.93750000000000 35.453 > 4 65 Cl 0.04266863797463 0.19388708438056 0.18750000000000 35.453 > 5 66 Cl 0.54266863797463 0.19388708438056 0.18750000000000 35.453 > 5 67 Cl 0.04266863797463 0.69388708438056 0.18750000000000 35.453 > 5 68 Cl 0.54266863797463 0.69388708438056 0.18750000000000 35.453 > 5 69 Cl 0.04266863797463 0.19388708438056 0.43750000000000 35.453 > 5 70 Cl 0.54266863797463 0.19388708438056 0.43750000000000 35.453 > 5 71 Cl 0.04266863797463 0.69388708438056 0.43750000000000 35.453 > 5 72 Cl 0.54266863797463 0.69388708438056 0.43750000000000 35.453 > 5 73 Cl 0.04266863797463 0.19388708438056 0.68750000000000 35.453 > 5 74 Cl 0.54266863797463 0.19388708438056 0.68750000000000 35.453 > 5 75 Cl 0.04266863797463 0.69388708438056 0.68750000000000 35.453 > 5 76 Cl 0.54266863797463 0.69388708438056 0.68750000000000 35.453 > 5 77 Cl 0.04266863797463 0.19388708438056 0.93750000000000 35.453 > 5 78 Cl 0.54266863797463 0.19388708438056 0.93750000000000 35.453 > 5 79 Cl 0.04266863797463 0.69388708438056 0.93750000000000 35.453 > 5 80 Cl 0.54266863797463 0.69388708438056 0.93750000000000 35.453 > 5 81 Cl 0.45733136202537 0.30611291561944 0.06250000000000 35.453 > 6 82 Cl 0.95733136202537 0.30611291561944 0.06250000000000 35.453 > 6 83 Cl 0.45733136202537 0.80611291561944 0.06250000000000 35.453 > 6 84 Cl 0.95733136202537 0.80611291561944 0.06250000000000 35.453 > 6 85 Cl 0.45733136202537 0.30611291561944 0.31250000000000 35.453 > 6 86 Cl 0.95733136202537 0.30611291561944 0.31250000000000 35.453 > 6 87 Cl 0.45733136202537 0.80611291561944 0.31250000000000 35.453 > 6 88 Cl 0.95733136202537 0.80611291561944 0.31250000000000 35.453 > 6 89 Cl 0.45733136202537 0.30611291561944 0.56250000000000 35.453 > 6 90 Cl 0.95733136202537 0.30611291561944 0.56250000000000 35.453 > 6 91 Cl 0.45733136202537 0.80611291561944 0.56250000000000 35.453 > 6 92 Cl 0.95733136202537 0.80611291561944 0.56250000000000 35.453 > 6 93 Cl 0.45733136202537 0.30611291561944 0.81250000000000 35.453 > 6 94 Cl 0.95733136202537 0.30611291561944 0.81250000000000 35.453 > 6 95 Cl 0.45733136202537 0.80611291561944 0.81250000000000 35.453 > 6 96 Cl 0.95733136202537 0.80611291561944 0.81250000000000 35.453 > 6 *97 Pr 0.33333333333333 0.16666666666667 0.18750000000000 140.908 > 7 98 Pr 0.83333333333333 0.16666666666667 0.18750000000000 140.908 > 7 99 Pr 0.33333333333333 0.66666666666667 0.18750000000000 140.908 > 7 100 Pr 0.83333333333333 0.66666666666667 0.18750000000000 140.908 > 7 101 Pr 0.33333333333333 0.16666666666667 0.43750000000000 140.908 > 7 102 Pr 0.83333333333333 0.16666666666667 0.43750000000000 140.908 > 7 103 Pr 0.33333333333333 0.66666666666667 0.43750000000000 140.908 > 7 104 Pr 0.83333333333333 0.66666666666667 0.43750000000000 140.908 > 7 105 Pr 0.33333333333333 0.16666666666667 0.68750000000000 140.908 > 7 106 Pr 0.83333333333333 0.16666666666667 0.68750000000000 140.908 > 7 107 Pr 0.33333333333333 0.66666666666667 0.68750000000000 140.908 > 7 108 Pr 0.83333333333333 0.66666666666667 0.68750000000000 140.908 > 7 109 Pr 0.33333333333333 0.16666666666667 0.93750000000000 140.908 > 7 110 Pr 0.83333333333333 0.16666666666667 0.93750000000000 140.908 > 7 111 Pr 0.33333333333333 0.66666666666667 0.93750000000000 140.908 > 7 112 Pr 0.83333333333333 0.66666666666667 0.93750000000000 140.908 > 7 113 Pr 0.16666666666667 0.33333333333333 0.06250000000000 140.908 > 8 114 Pr 0.66666666666667 0.33333333333333 0.06250000000000 140.908 > 8 115 Pr 0.16666666666667 0.83333333333333 0.06250000000000 140.908 > 8 116 Pr 0.66666666666667 0.83333333333333 0.06250000000000 140.908 > 8 117 Pr 0.16666666666667 0.33333333333333 0.31250000000000 140.908 > 8 118 Pr 0.66666666666667 0.33333333333333 0.31250000000000 140.908 > 8 119 Pr 0.16666666666667 0.83333333333333 0.31250000000000 140.908 > 8 120 Pr 0.66666666666667 0.83333333333333 0.31250000000000 140.908 > 8 121 Pr 0.16666666666667 0.33333333333333 0.56250000000000 140.908 > 8 122 Pr 0.66666666666667 0.33333333333333 0.56250000000000 140.908 > 8 123 Pr 0.16666666666667 0.83333333333333 0.56250000000000 140.908 > 8 124 Pr 0.66666666666667 0.83333333333333 0.56250000000000 140.908 > 8 125 Pr 0.16666666666667 0.33333333333333 0.81250000000000 140.908 > 8 126 Pr 0.66666666666667 0.33333333333333 0.81250000000000 140.908 > 8 127 Pr 0.16666666666667 0.83333333333333 0.81250000000000 140.908 > 8 128 Pr 0.66666666666667 0.83333333333333 0.81250000000000 140.908 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8262726 0.0000004 0.0000000 -0.0000004 3.8262726 0.0000000 0.0000000 0.0000000 4.1709834 -------------------------- Born effective charges -------------------------- 1 Cl -0.6397565 -0.0132697 0.0000000 0.0084392 -1.7459431 0.0000000 0.0000000 0.0000000 -1.4444064 2 Cl -1.4673048 0.4693460 0.0000000 0.4910549 -0.9183948 0.0000000 0.0000000 0.0000000 -1.4444064 3 Cl -0.6397565 -0.0132697 0.0000000 0.0084392 -1.7459431 0.0000000 0.0000000 0.0000000 -1.4444064 4 Cl -1.4673048 0.4693460 0.0000000 0.4910549 -0.9183948 0.0000000 0.0000000 0.0000000 -1.4444064 5 Cl -1.4714881 -0.4886397 0.0000000 -0.4669308 -0.9142115 0.0000000 0.0000000 0.0000000 -1.4444064 6 Cl -1.4714881 -0.4886397 0.0000000 -0.4669308 -0.9142115 0.0000000 0.0000000 0.0000000 -1.4444064 7 Pr 3.5785494 0.0325634 0.0000000 -0.0325634 3.5785494 0.0000000 0.0000000 0.0000000 4.3332192 8 Pr 3.5785494 0.0325634 0.0000000 -0.0325634 3.5785494 0.0000000 0.0000000 0.0000000 4.3332192 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 209 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.015 Solver_block: 80 / 80 - Time: 0.334 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.351 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 209 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:21:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.391329349155292 0.000000000000000 0.000000000000000 b -3.695664674577646 6.401078984105983 0.000000000000000 c 0.000000000000000 0.000000000000000 4.248782680000000 Atomic positions (fractional): 1 Cl 0.30243689281186 0.91466272405074 0.75000000000000 35.453 2 Cl 0.38777416876112 0.30243689281186 0.25000000000000 35.453 3 Cl 0.69756310718814 0.08533727594926 0.25000000000000 35.453 4 Cl 0.61222583123888 0.69756310718814 0.75000000000000 35.453 5 Cl 0.08533727594926 0.38777416876112 0.75000000000000 35.453 6 Cl 0.91466272405074 0.61222583123888 0.25000000000000 35.453 7 Pr 0.66666666666667 0.33333333333333 0.75000000000000 140.908 8 Pr 0.33333333333333 0.66666666666667 0.25000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.782658698310584 0.000000000000000 0.000000000000000 b -7.391329349155292 12.802157968211967 0.000000000000000 c 0.000000000000000 0.000000000000000 16.995130719999999 Atomic positions (fractional): 1 Cl 0.15121844640593 0.45733136202537 0.18750000000000 35.453 > 1 2 Cl 0.65121844640593 0.45733136202537 0.18750000000000 35.453 > 1 3 Cl 0.15121844640593 0.95733136202537 0.18750000000000 35.453 > 1 4 Cl 0.65121844640593 0.95733136202537 0.18750000000000 35.453 > 1 5 Cl 0.15121844640593 0.45733136202537 0.43750000000000 35.453 > 1 6 Cl 0.65121844640593 0.45733136202537 0.43750000000000 35.453 > 1 7 Cl 0.15121844640593 0.95733136202537 0.43750000000000 35.453 > 1 8 Cl 0.65121844640593 0.95733136202537 0.43750000000000 35.453 > 1 9 Cl 0.15121844640593 0.45733136202537 0.68750000000000 35.453 > 1 10 Cl 0.65121844640593 0.45733136202537 0.68750000000000 35.453 > 1 11 Cl 0.15121844640593 0.95733136202537 0.68750000000000 35.453 > 1 12 Cl 0.65121844640593 0.95733136202537 0.68750000000000 35.453 > 1 13 Cl 0.15121844640593 0.45733136202537 0.93750000000000 35.453 > 1 14 Cl 0.65121844640593 0.45733136202537 0.93750000000000 35.453 > 1 15 Cl 0.15121844640593 0.95733136202537 0.93750000000000 35.453 > 1 16 Cl 0.65121844640593 0.95733136202537 0.93750000000000 35.453 > 1 17 Cl 0.19388708438056 0.15121844640593 0.06250000000000 35.453 > 17 18 Cl 0.69388708438056 0.15121844640593 0.06250000000000 35.453 > 17 19 Cl 0.19388708438056 0.65121844640593 0.06250000000000 35.453 > 17 20 Cl 0.69388708438056 0.65121844640593 0.06250000000000 35.453 > 17 21 Cl 0.19388708438056 0.15121844640593 0.31250000000000 35.453 > 17 22 Cl 0.69388708438056 0.15121844640593 0.31250000000000 35.453 > 17 23 Cl 0.19388708438056 0.65121844640593 0.31250000000000 35.453 > 17 24 Cl 0.69388708438056 0.65121844640593 0.31250000000000 35.453 > 17 25 Cl 0.19388708438056 0.15121844640593 0.56250000000000 35.453 > 17 26 Cl 0.69388708438056 0.15121844640593 0.56250000000000 35.453 > 17 27 Cl 0.19388708438056 0.65121844640593 0.56250000000000 35.453 > 17 28 Cl 0.69388708438056 0.65121844640593 0.56250000000000 35.453 > 17 29 Cl 0.19388708438056 0.15121844640593 0.81250000000000 35.453 > 17 30 Cl 0.69388708438056 0.15121844640593 0.81250000000000 35.453 > 17 31 Cl 0.19388708438056 0.65121844640593 0.81250000000000 35.453 > 17 32 Cl 0.69388708438056 0.65121844640593 0.81250000000000 35.453 > 17 33 Cl 0.34878155359407 0.04266863797463 0.06250000000000 35.453 > 33 34 Cl 0.84878155359407 0.04266863797463 0.06250000000000 35.453 > 33 35 Cl 0.34878155359407 0.54266863797463 0.06250000000000 35.453 > 33 36 Cl 0.84878155359407 0.54266863797463 0.06250000000000 35.453 > 33 37 Cl 0.34878155359407 0.04266863797463 0.31250000000000 35.453 > 33 38 Cl 0.84878155359407 0.04266863797463 0.31250000000000 35.453 > 33 39 Cl 0.34878155359407 0.54266863797463 0.31250000000000 35.453 > 33 40 Cl 0.84878155359407 0.54266863797463 0.31250000000000 35.453 > 33 41 Cl 0.34878155359407 0.04266863797463 0.56250000000000 35.453 > 33 42 Cl 0.84878155359407 0.04266863797463 0.56250000000000 35.453 > 33 43 Cl 0.34878155359407 0.54266863797463 0.56250000000000 35.453 > 33 44 Cl 0.84878155359407 0.54266863797463 0.56250000000000 35.453 > 33 45 Cl 0.34878155359407 0.04266863797463 0.81250000000000 35.453 > 33 46 Cl 0.84878155359407 0.04266863797463 0.81250000000000 35.453 > 33 47 Cl 0.34878155359407 0.54266863797463 0.81250000000000 35.453 > 33 48 Cl 0.84878155359407 0.54266863797463 0.81250000000000 35.453 > 33 49 Cl 0.30611291561944 0.34878155359407 0.18750000000000 35.453 > 49 50 Cl 0.80611291561944 0.34878155359407 0.18750000000000 35.453 > 49 51 Cl 0.30611291561944 0.84878155359407 0.18750000000000 35.453 > 49 52 Cl 0.80611291561944 0.84878155359407 0.18750000000000 35.453 > 49 53 Cl 0.30611291561944 0.34878155359407 0.43750000000000 35.453 > 49 54 Cl 0.80611291561944 0.34878155359407 0.43750000000000 35.453 > 49 55 Cl 0.30611291561944 0.84878155359407 0.43750000000000 35.453 > 49 56 Cl 0.80611291561944 0.84878155359407 0.43750000000000 35.453 > 49 57 Cl 0.30611291561944 0.34878155359407 0.68750000000000 35.453 > 49 58 Cl 0.80611291561944 0.34878155359407 0.68750000000000 35.453 > 49 59 Cl 0.30611291561944 0.84878155359407 0.68750000000000 35.453 > 49 60 Cl 0.80611291561944 0.84878155359407 0.68750000000000 35.453 > 49 61 Cl 0.30611291561944 0.34878155359407 0.93750000000000 35.453 > 49 62 Cl 0.80611291561944 0.34878155359407 0.93750000000000 35.453 > 49 63 Cl 0.30611291561944 0.84878155359407 0.93750000000000 35.453 > 49 64 Cl 0.80611291561944 0.84878155359407 0.93750000000000 35.453 > 49 65 Cl 0.04266863797463 0.19388708438056 0.18750000000000 35.453 > 65 66 Cl 0.54266863797463 0.19388708438056 0.18750000000000 35.453 > 65 67 Cl 0.04266863797463 0.69388708438056 0.18750000000000 35.453 > 65 68 Cl 0.54266863797463 0.69388708438056 0.18750000000000 35.453 > 65 69 Cl 0.04266863797463 0.19388708438056 0.43750000000000 35.453 > 65 70 Cl 0.54266863797463 0.19388708438056 0.43750000000000 35.453 > 65 71 Cl 0.04266863797463 0.69388708438056 0.43750000000000 35.453 > 65 72 Cl 0.54266863797463 0.69388708438056 0.43750000000000 35.453 > 65 73 Cl 0.04266863797463 0.19388708438056 0.68750000000000 35.453 > 65 74 Cl 0.54266863797463 0.19388708438056 0.68750000000000 35.453 > 65 75 Cl 0.04266863797463 0.69388708438056 0.68750000000000 35.453 > 65 76 Cl 0.54266863797463 0.69388708438056 0.68750000000000 35.453 > 65 77 Cl 0.04266863797463 0.19388708438056 0.93750000000000 35.453 > 65 78 Cl 0.54266863797463 0.19388708438056 0.93750000000000 35.453 > 65 79 Cl 0.04266863797463 0.69388708438056 0.93750000000000 35.453 > 65 80 Cl 0.54266863797463 0.69388708438056 0.93750000000000 35.453 > 65 81 Cl 0.45733136202537 0.30611291561944 0.06250000000000 35.453 > 81 82 Cl 0.95733136202537 0.30611291561944 0.06250000000000 35.453 > 81 83 Cl 0.45733136202537 0.80611291561944 0.06250000000000 35.453 > 81 84 Cl 0.95733136202537 0.80611291561944 0.06250000000000 35.453 > 81 85 Cl 0.45733136202537 0.30611291561944 0.31250000000000 35.453 > 81 86 Cl 0.95733136202537 0.30611291561944 0.31250000000000 35.453 > 81 87 Cl 0.45733136202537 0.80611291561944 0.31250000000000 35.453 > 81 88 Cl 0.95733136202537 0.80611291561944 0.31250000000000 35.453 > 81 89 Cl 0.45733136202537 0.30611291561944 0.56250000000000 35.453 > 81 90 Cl 0.95733136202537 0.30611291561944 0.56250000000000 35.453 > 81 91 Cl 0.45733136202537 0.80611291561944 0.56250000000000 35.453 > 81 92 Cl 0.95733136202537 0.80611291561944 0.56250000000000 35.453 > 81 93 Cl 0.45733136202537 0.30611291561944 0.81250000000000 35.453 > 81 94 Cl 0.95733136202537 0.30611291561944 0.81250000000000 35.453 > 81 95 Cl 0.45733136202537 0.80611291561944 0.81250000000000 35.453 > 81 96 Cl 0.95733136202537 0.80611291561944 0.81250000000000 35.453 > 81 97 Pr 0.33333333333333 0.16666666666667 0.18750000000000 140.908 > 97 98 Pr 0.83333333333333 0.16666666666667 0.18750000000000 140.908 > 97 99 Pr 0.33333333333333 0.66666666666667 0.18750000000000 140.908 > 97 100 Pr 0.83333333333333 0.66666666666667 0.18750000000000 140.908 > 97 101 Pr 0.33333333333333 0.16666666666667 0.43750000000000 140.908 > 97 102 Pr 0.83333333333333 0.16666666666667 0.43750000000000 140.908 > 97 103 Pr 0.33333333333333 0.66666666666667 0.43750000000000 140.908 > 97 104 Pr 0.83333333333333 0.66666666666667 0.43750000000000 140.908 > 97 105 Pr 0.33333333333333 0.16666666666667 0.68750000000000 140.908 > 97 106 Pr 0.83333333333333 0.16666666666667 0.68750000000000 140.908 > 97 107 Pr 0.33333333333333 0.66666666666667 0.68750000000000 140.908 > 97 108 Pr 0.83333333333333 0.66666666666667 0.68750000000000 140.908 > 97 109 Pr 0.33333333333333 0.16666666666667 0.93750000000000 140.908 > 97 110 Pr 0.83333333333333 0.16666666666667 0.93750000000000 140.908 > 97 111 Pr 0.33333333333333 0.66666666666667 0.93750000000000 140.908 > 97 112 Pr 0.83333333333333 0.66666666666667 0.93750000000000 140.908 > 97 113 Pr 0.16666666666667 0.33333333333333 0.06250000000000 140.908 > 113 114 Pr 0.66666666666667 0.33333333333333 0.06250000000000 140.908 > 113 115 Pr 0.16666666666667 0.83333333333333 0.06250000000000 140.908 > 113 116 Pr 0.66666666666667 0.83333333333333 0.06250000000000 140.908 > 113 117 Pr 0.16666666666667 0.33333333333333 0.31250000000000 140.908 > 113 118 Pr 0.66666666666667 0.33333333333333 0.31250000000000 140.908 > 113 119 Pr 0.16666666666667 0.83333333333333 0.31250000000000 140.908 > 113 120 Pr 0.66666666666667 0.83333333333333 0.31250000000000 140.908 > 113 121 Pr 0.16666666666667 0.33333333333333 0.56250000000000 140.908 > 113 122 Pr 0.66666666666667 0.33333333333333 0.56250000000000 140.908 > 113 123 Pr 0.16666666666667 0.83333333333333 0.56250000000000 140.908 > 113 124 Pr 0.66666666666667 0.83333333333333 0.56250000000000 140.908 > 113 125 Pr 0.16666666666667 0.33333333333333 0.81250000000000 140.908 > 113 126 Pr 0.66666666666667 0.33333333333333 0.81250000000000 140.908 > 113 127 Pr 0.16666666666667 0.83333333333333 0.81250000000000 140.908 > 113 128 Pr 0.66666666666667 0.83333333333333 0.81250000000000 140.908 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8262726 0.0000004 0.0000000 -0.0000004 3.8262726 0.0000000 0.0000000 0.0000000 4.1709834 -------------------------- Born effective charges -------------------------- 1 Cl -0.6397565 -0.0132697 0.0000000 0.0084392 -1.7459431 0.0000000 0.0000000 0.0000000 -1.4444064 2 Cl -1.4673048 0.4693460 0.0000000 0.4910549 -0.9183948 0.0000000 0.0000000 0.0000000 -1.4444064 3 Cl -0.6397565 -0.0132697 0.0000000 0.0084392 -1.7459431 0.0000000 0.0000000 0.0000000 -1.4444064 4 Cl -1.4673048 0.4693460 0.0000000 0.4910549 -0.9183948 0.0000000 0.0000000 0.0000000 -1.4444064 5 Cl -1.4714881 -0.4886397 0.0000000 -0.4669308 -0.9142115 0.0000000 0.0000000 0.0000000 -1.4444064 6 Cl -1.4714881 -0.4886397 0.0000000 -0.4669308 -0.9142115 0.0000000 0.0000000 0.0000000 -1.4444064 7 Pr 3.5785494 0.0325634 0.0000000 -0.0325634 3.5785494 0.0000000 0.0000000 0.0000000 4.3332192 8 Pr 3.5785494 0.0325634 0.0000000 -0.0325634 3.5785494 0.0000000 0.0000000 0.0000000 4.3332192 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000011 (xxx) -0.00000011 (xxx) -0.00000011 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000068 (yx) -0.00000068 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.391329349155292 0.000000000000000 0.000000000000000 b -3.695664674577646 6.401078984105983 0.000000000000000 c 0.000000000000000 0.000000000000000 4.248782680000000 Atomic positions (fractional): 1 Cl 0.30243689281186 0.91466272405074 0.75000000000000 35.453 2 Cl 0.38777416876112 0.30243689281186 0.25000000000000 35.453 3 Cl 0.69756310718814 0.08533727594926 0.25000000000000 35.453 4 Cl 0.61222583123888 0.69756310718814 0.75000000000000 35.453 5 Cl 0.08533727594926 0.38777416876112 0.75000000000000 35.453 6 Cl 0.91466272405074 0.61222583123888 0.25000000000000 35.453 7 Pr 0.66666666666667 0.33333333333333 0.75000000000000 140.908 8 Pr 0.33333333333333 0.66666666666667 0.25000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.782658698310584 0.000000000000000 0.000000000000000 b -7.391329349155292 12.802157968211967 0.000000000000000 c 0.000000000000000 0.000000000000000 16.995130719999999 Atomic positions (fractional): 1 Cl 0.15121844640593 0.45733136202537 0.18750000000000 35.453 > 1 2 Cl 0.65121844640593 0.45733136202537 0.18750000000000 35.453 > 1 3 Cl 0.15121844640593 0.95733136202537 0.18750000000000 35.453 > 1 4 Cl 0.65121844640593 0.95733136202537 0.18750000000000 35.453 > 1 5 Cl 0.15121844640593 0.45733136202537 0.43750000000000 35.453 > 1 6 Cl 0.65121844640593 0.45733136202537 0.43750000000000 35.453 > 1 7 Cl 0.15121844640593 0.95733136202537 0.43750000000000 35.453 > 1 8 Cl 0.65121844640593 0.95733136202537 0.43750000000000 35.453 > 1 9 Cl 0.15121844640593 0.45733136202537 0.68750000000000 35.453 > 1 10 Cl 0.65121844640593 0.45733136202537 0.68750000000000 35.453 > 1 11 Cl 0.15121844640593 0.95733136202537 0.68750000000000 35.453 > 1 12 Cl 0.65121844640593 0.95733136202537 0.68750000000000 35.453 > 1 13 Cl 0.15121844640593 0.45733136202537 0.93750000000000 35.453 > 1 14 Cl 0.65121844640593 0.45733136202537 0.93750000000000 35.453 > 1 15 Cl 0.15121844640593 0.95733136202537 0.93750000000000 35.453 > 1 16 Cl 0.65121844640593 0.95733136202537 0.93750000000000 35.453 > 1 17 Cl 0.19388708438056 0.15121844640593 0.06250000000000 35.453 > 17 18 Cl 0.69388708438056 0.15121844640593 0.06250000000000 35.453 > 17 19 Cl 0.19388708438056 0.65121844640593 0.06250000000000 35.453 > 17 20 Cl 0.69388708438056 0.65121844640593 0.06250000000000 35.453 > 17 21 Cl 0.19388708438056 0.15121844640593 0.31250000000000 35.453 > 17 22 Cl 0.69388708438056 0.15121844640593 0.31250000000000 35.453 > 17 23 Cl 0.19388708438056 0.65121844640593 0.31250000000000 35.453 > 17 24 Cl 0.69388708438056 0.65121844640593 0.31250000000000 35.453 > 17 25 Cl 0.19388708438056 0.15121844640593 0.56250000000000 35.453 > 17 26 Cl 0.69388708438056 0.15121844640593 0.56250000000000 35.453 > 17 27 Cl 0.19388708438056 0.65121844640593 0.56250000000000 35.453 > 17 28 Cl 0.69388708438056 0.65121844640593 0.56250000000000 35.453 > 17 29 Cl 0.19388708438056 0.15121844640593 0.81250000000000 35.453 > 17 30 Cl 0.69388708438056 0.15121844640593 0.81250000000000 35.453 > 17 31 Cl 0.19388708438056 0.65121844640593 0.81250000000000 35.453 > 17 32 Cl 0.69388708438056 0.65121844640593 0.81250000000000 35.453 > 17 33 Cl 0.34878155359407 0.04266863797463 0.06250000000000 35.453 > 33 34 Cl 0.84878155359407 0.04266863797463 0.06250000000000 35.453 > 33 35 Cl 0.34878155359407 0.54266863797463 0.06250000000000 35.453 > 33 36 Cl 0.84878155359407 0.54266863797463 0.06250000000000 35.453 > 33 37 Cl 0.34878155359407 0.04266863797463 0.31250000000000 35.453 > 33 38 Cl 0.84878155359407 0.04266863797463 0.31250000000000 35.453 > 33 39 Cl 0.34878155359407 0.54266863797463 0.31250000000000 35.453 > 33 40 Cl 0.84878155359407 0.54266863797463 0.31250000000000 35.453 > 33 41 Cl 0.34878155359407 0.04266863797463 0.56250000000000 35.453 > 33 42 Cl 0.84878155359407 0.04266863797463 0.56250000000000 35.453 > 33 43 Cl 0.34878155359407 0.54266863797463 0.56250000000000 35.453 > 33 44 Cl 0.84878155359407 0.54266863797463 0.56250000000000 35.453 > 33 45 Cl 0.34878155359407 0.04266863797463 0.81250000000000 35.453 > 33 46 Cl 0.84878155359407 0.04266863797463 0.81250000000000 35.453 > 33 47 Cl 0.34878155359407 0.54266863797463 0.81250000000000 35.453 > 33 48 Cl 0.84878155359407 0.54266863797463 0.81250000000000 35.453 > 33 49 Cl 0.30611291561944 0.34878155359407 0.18750000000000 35.453 > 49 50 Cl 0.80611291561944 0.34878155359407 0.18750000000000 35.453 > 49 51 Cl 0.30611291561944 0.84878155359407 0.18750000000000 35.453 > 49 52 Cl 0.80611291561944 0.84878155359407 0.18750000000000 35.453 > 49 53 Cl 0.30611291561944 0.34878155359407 0.43750000000000 35.453 > 49 54 Cl 0.80611291561944 0.34878155359407 0.43750000000000 35.453 > 49 55 Cl 0.30611291561944 0.84878155359407 0.43750000000000 35.453 > 49 56 Cl 0.80611291561944 0.84878155359407 0.43750000000000 35.453 > 49 57 Cl 0.30611291561944 0.34878155359407 0.68750000000000 35.453 > 49 58 Cl 0.80611291561944 0.34878155359407 0.68750000000000 35.453 > 49 59 Cl 0.30611291561944 0.84878155359407 0.68750000000000 35.453 > 49 60 Cl 0.80611291561944 0.84878155359407 0.68750000000000 35.453 > 49 61 Cl 0.30611291561944 0.34878155359407 0.93750000000000 35.453 > 49 62 Cl 0.80611291561944 0.34878155359407 0.93750000000000 35.453 > 49 63 Cl 0.30611291561944 0.84878155359407 0.93750000000000 35.453 > 49 64 Cl 0.80611291561944 0.84878155359407 0.93750000000000 35.453 > 49 65 Cl 0.04266863797463 0.19388708438056 0.18750000000000 35.453 > 65 66 Cl 0.54266863797463 0.19388708438056 0.18750000000000 35.453 > 65 67 Cl 0.04266863797463 0.69388708438056 0.18750000000000 35.453 > 65 68 Cl 0.54266863797463 0.69388708438056 0.18750000000000 35.453 > 65 69 Cl 0.04266863797463 0.19388708438056 0.43750000000000 35.453 > 65 70 Cl 0.54266863797463 0.19388708438056 0.43750000000000 35.453 > 65 71 Cl 0.04266863797463 0.69388708438056 0.43750000000000 35.453 > 65 72 Cl 0.54266863797463 0.69388708438056 0.43750000000000 35.453 > 65 73 Cl 0.04266863797463 0.19388708438056 0.68750000000000 35.453 > 65 74 Cl 0.54266863797463 0.19388708438056 0.68750000000000 35.453 > 65 75 Cl 0.04266863797463 0.69388708438056 0.68750000000000 35.453 > 65 76 Cl 0.54266863797463 0.69388708438056 0.68750000000000 35.453 > 65 77 Cl 0.04266863797463 0.19388708438056 0.93750000000000 35.453 > 65 78 Cl 0.54266863797463 0.19388708438056 0.93750000000000 35.453 > 65 79 Cl 0.04266863797463 0.69388708438056 0.93750000000000 35.453 > 65 80 Cl 0.54266863797463 0.69388708438056 0.93750000000000 35.453 > 65 81 Cl 0.45733136202537 0.30611291561944 0.06250000000000 35.453 > 81 82 Cl 0.95733136202537 0.30611291561944 0.06250000000000 35.453 > 81 83 Cl 0.45733136202537 0.80611291561944 0.06250000000000 35.453 > 81 84 Cl 0.95733136202537 0.80611291561944 0.06250000000000 35.453 > 81 85 Cl 0.45733136202537 0.30611291561944 0.31250000000000 35.453 > 81 86 Cl 0.95733136202537 0.30611291561944 0.31250000000000 35.453 > 81 87 Cl 0.45733136202537 0.80611291561944 0.31250000000000 35.453 > 81 88 Cl 0.95733136202537 0.80611291561944 0.31250000000000 35.453 > 81 89 Cl 0.45733136202537 0.30611291561944 0.56250000000000 35.453 > 81 90 Cl 0.95733136202537 0.30611291561944 0.56250000000000 35.453 > 81 91 Cl 0.45733136202537 0.80611291561944 0.56250000000000 35.453 > 81 92 Cl 0.95733136202537 0.80611291561944 0.56250000000000 35.453 > 81 93 Cl 0.45733136202537 0.30611291561944 0.81250000000000 35.453 > 81 94 Cl 0.95733136202537 0.30611291561944 0.81250000000000 35.453 > 81 95 Cl 0.45733136202537 0.80611291561944 0.81250000000000 35.453 > 81 96 Cl 0.95733136202537 0.80611291561944 0.81250000000000 35.453 > 81 97 Pr 0.33333333333333 0.16666666666667 0.18750000000000 140.908 > 97 98 Pr 0.83333333333333 0.16666666666667 0.18750000000000 140.908 > 97 99 Pr 0.33333333333333 0.66666666666667 0.18750000000000 140.908 > 97 100 Pr 0.83333333333333 0.66666666666667 0.18750000000000 140.908 > 97 101 Pr 0.33333333333333 0.16666666666667 0.43750000000000 140.908 > 97 102 Pr 0.83333333333333 0.16666666666667 0.43750000000000 140.908 > 97 103 Pr 0.33333333333333 0.66666666666667 0.43750000000000 140.908 > 97 104 Pr 0.83333333333333 0.66666666666667 0.43750000000000 140.908 > 97 105 Pr 0.33333333333333 0.16666666666667 0.68750000000000 140.908 > 97 106 Pr 0.83333333333333 0.16666666666667 0.68750000000000 140.908 > 97 107 Pr 0.33333333333333 0.66666666666667 0.68750000000000 140.908 > 97 108 Pr 0.83333333333333 0.66666666666667 0.68750000000000 140.908 > 97 109 Pr 0.33333333333333 0.16666666666667 0.93750000000000 140.908 > 97 110 Pr 0.83333333333333 0.16666666666667 0.93750000000000 140.908 > 97 111 Pr 0.33333333333333 0.66666666666667 0.93750000000000 140.908 > 97 112 Pr 0.83333333333333 0.66666666666667 0.93750000000000 140.908 > 97 113 Pr 0.16666666666667 0.33333333333333 0.06250000000000 140.908 > 113 114 Pr 0.66666666666667 0.33333333333333 0.06250000000000 140.908 > 113 115 Pr 0.16666666666667 0.83333333333333 0.06250000000000 140.908 > 113 116 Pr 0.66666666666667 0.83333333333333 0.06250000000000 140.908 > 113 117 Pr 0.16666666666667 0.33333333333333 0.31250000000000 140.908 > 113 118 Pr 0.66666666666667 0.33333333333333 0.31250000000000 140.908 > 113 119 Pr 0.16666666666667 0.83333333333333 0.31250000000000 140.908 > 113 120 Pr 0.66666666666667 0.83333333333333 0.31250000000000 140.908 > 113 121 Pr 0.16666666666667 0.33333333333333 0.56250000000000 140.908 > 113 122 Pr 0.66666666666667 0.33333333333333 0.56250000000000 140.908 > 113 123 Pr 0.16666666666667 0.83333333333333 0.56250000000000 140.908 > 113 124 Pr 0.66666666666667 0.83333333333333 0.56250000000000 140.908 > 113 125 Pr 0.16666666666667 0.33333333333333 0.81250000000000 140.908 > 113 126 Pr 0.66666666666667 0.33333333333333 0.81250000000000 140.908 > 113 127 Pr 0.16666666666667 0.83333333333333 0.81250000000000 140.908 > 113 128 Pr 0.66666666666667 0.83333333333333 0.81250000000000 140.908 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8262726 0.0000004 0.0000000 -0.0000004 3.8262726 0.0000000 0.0000000 0.0000000 4.1709834 -------------------------- Born effective charges -------------------------- 1 Cl -0.6397565 -0.0132697 0.0000000 0.0084392 -1.7459431 0.0000000 0.0000000 0.0000000 -1.4444064 2 Cl -1.4673048 0.4693460 0.0000000 0.4910549 -0.9183948 0.0000000 0.0000000 0.0000000 -1.4444064 3 Cl -0.6397565 -0.0132697 0.0000000 0.0084392 -1.7459431 0.0000000 0.0000000 0.0000000 -1.4444064 4 Cl -1.4673048 0.4693460 0.0000000 0.4910549 -0.9183948 0.0000000 0.0000000 0.0000000 -1.4444064 5 Cl -1.4714881 -0.4886397 0.0000000 -0.4669308 -0.9142115 0.0000000 0.0000000 0.0000000 -1.4444064 6 Cl -1.4714881 -0.4886397 0.0000000 -0.4669308 -0.9142115 0.0000000 0.0000000 0.0000000 -1.4444064 7 Pr 3.5785494 0.0325634 0.0000000 -0.0325634 3.5785494 0.0000000 0.0000000 0.0000000 4.3332192 8 Pr 3.5785494 0.0325634 0.0000000 -0.0325634 3.5785494 0.0000000 0.0000000 0.0000000 4.3332192 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (xxx) -0.00000011 (xxx) -0.00000011 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 271, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 6.300 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.580 ( 0.000 0.000 0.000) 0.000 7.679 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 16.727 9.256 0.000) 19.117 0.522 ( 22.745 13.132 0.000) 26.264 0.737 ( 31.921 18.649 0.000) 36.969 2.603 ( -2.911 -1.681 0.000) 3.362 3.023 ( -6.332 -3.870 0.000) 7.421 3.074 ( -3.026 -1.531 0.000) 3.391 3.807 ( 4.948 2.843 0.000) 5.707 4.940 ( -4.744 -2.237 0.000) 5.245 4.951 ( -3.779 -2.818 0.000) 4.714 4.995 ( -0.293 -0.034 0.000) 0.295 5.013 ( -5.367 -4.060 0.000) 6.729 5.239 ( -11.695 -6.006 0.000) 13.147 5.361 ( -6.453 -2.418 0.000) 6.891 5.511 ( 4.609 1.719 0.000) 4.919 5.734 ( 2.922 1.678 0.000) 3.369 5.754 ( 4.955 2.828 0.000) 5.705 5.766 ( 5.518 3.194 0.000) 6.376 5.927 ( 3.173 2.053 0.000) 3.779 6.311 ( 0.389 0.226 0.000) 0.450 6.436 ( 2.146 -1.101 0.000) 2.412 6.475 ( 3.137 3.756 0.000) 4.894 6.559 ( -1.802 -1.040 0.000) 2.081 7.455 ( -1.016 -0.438 0.000) 1.106 7.686 ( 0.582 0.252 0.000) 0.634 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 13.795 6.778 0.000) 15.370 1.015 ( 20.711 11.959 0.000) 23.916 1.428 ( 28.519 17.198 0.000) 33.303 2.502 ( -6.018 -3.476 0.000) 6.950 2.869 ( -5.935 -4.256 0.000) 7.303 2.973 ( -6.512 -2.874 0.000) 7.118 3.930 ( 5.629 3.044 0.000) 6.399 4.809 ( -11.370 -9.102 0.000) 14.565 4.824 ( -5.615 -2.228 0.000) 6.041 4.845 ( -4.260 -3.645 0.000) 5.607 4.988 ( -0.381 -0.041 0.000) 0.383 5.032 ( -6.526 -1.659 0.000) 6.733 5.218 ( -6.612 -2.671 0.000) 7.131 5.593 ( 2.557 1.398 0.000) 2.914 5.808 ( 3.254 1.850 0.000) 3.743 5.840 ( 2.737 1.358 0.000) 3.055 5.917 ( 7.406 4.297 0.000) 8.562 6.027 ( 4.993 4.541 0.000) 6.749 6.301 ( -0.984 -0.802 0.000) 1.269 6.466 ( 2.828 -3.058 0.000) 4.166 6.499 ( -3.490 -2.016 0.000) 4.030 6.574 ( 3.053 4.313 0.000) 5.284 7.439 ( -0.420 0.540 0.000) 0.684 7.695 ( 0.195 -0.284 0.000) 0.344 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 7.563 3.135 0.000) 8.187 1.436 ( 15.855 9.156 0.000) 18.309 2.022 ( 23.061 14.355 0.000) 27.164 2.339 ( -7.980 -4.610 0.000) 9.216 2.762 ( -2.394 -5.412 0.000) 5.917 2.792 ( -10.848 -2.312 0.000) 11.091 4.052 ( 5.583 2.673 0.000) 6.190 4.517 ( -11.560 -7.621 0.000) 13.846 4.726 ( -3.558 -1.235 0.000) 3.767 4.755 ( -2.555 -2.410 0.000) 3.512 4.958 ( -2.009 -0.445 0.000) 2.058 4.982 ( -0.270 -0.030 0.000) 0.271 5.107 ( -3.709 -1.517 0.000) 4.007 5.622 ( 0.057 0.812 0.000) 0.814 5.868 ( 1.936 1.093 0.000) 2.223 5.877 ( 1.286 -0.164 0.000) 1.297 6.084 ( 6.993 4.057 0.000) 8.085 6.174 ( 4.929 7.115 0.000) 8.656 6.275 ( -0.776 -0.945 0.000) 1.223 6.405 ( -4.726 -2.731 0.000) 5.458 6.446 ( -0.290 -5.722 0.000) 5.729 6.648 ( 1.701 2.268 0.000) 2.835 7.460 ( 1.206 1.854 0.000) 2.212 7.682 ( -0.854 -1.108 0.000) 1.399 ======================= Grid point 4 (5/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.624 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 -0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.379 ( -0.000 -0.000 0.000) 0.000 6.673 ( 0.000 0.000 0.000) 0.000 7.488 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/84) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 9.872 18.933 0.000) 21.352 0.888 ( 12.425 21.520 0.000) 24.849 1.220 ( 16.292 27.043 0.000) 31.572 2.536 ( -2.998 -5.192 0.000) 5.995 2.918 ( -3.986 -5.604 0.000) 6.877 2.999 ( -2.883 -6.362 0.000) 6.984 3.896 ( 3.163 5.697 0.000) 6.516 4.837 ( -3.316 -6.141 0.000) 6.979 4.890 ( -7.355 -7.502 0.000) 10.506 4.910 ( -2.437 -3.289 0.000) 4.093 4.972 ( -0.454 -1.328 0.000) 1.403 5.057 ( -3.898 -11.523 0.000) 12.165 5.252 ( -3.171 -7.324 0.000) 7.980 5.576 ( 2.224 4.345 0.000) 4.881 5.798 ( 2.408 4.222 0.000) 4.860 5.855 ( 2.574 5.055 0.000) 5.673 5.865 ( 3.803 6.545 0.000) 7.570 5.966 ( 2.798 2.598 0.000) 3.818 6.294 ( -1.425 -1.887 0.000) 2.364 6.431 ( -0.961 2.173 0.000) 2.376 6.519 ( -1.766 -3.058 0.000) 3.531 6.606 ( 4.967 7.131 0.000) 8.691 7.432 ( -0.396 -1.729 0.000) 1.774 7.690 ( -0.296 0.016 0.000) 0.297 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 3.776 20.583 0.000) 20.927 1.305 ( 13.850 16.604 0.000) 21.622 1.747 ( 21.578 13.349 0.000) 25.373 2.400 ( -5.902 -6.958 0.000) 9.124 2.792 ( -6.333 -5.734 0.000) 8.543 2.876 ( -3.122 -4.290 0.000) 5.306 4.009 ( 3.898 5.093 0.000) 6.413 4.649 ( -11.668 -6.482 0.000) 13.347 4.730 ( -2.523 -5.068 0.000) 5.661 4.825 ( -4.543 -0.432 0.000) 4.564 4.922 ( -0.006 -9.490 0.000) 9.490 4.959 ( 0.923 -2.605 0.000) 2.764 5.132 ( -3.316 -4.741 0.000) 5.786 5.651 ( 1.240 3.600 0.000) 3.807 5.875 ( 1.208 4.525 0.000) 4.683 5.887 ( -1.412 2.121 0.000) 2.548 6.009 ( 6.215 4.877 0.000) 7.900 6.104 ( 8.296 2.980 0.000) 8.815 6.246 ( -0.634 -3.134 0.000) 3.198 6.432 ( -1.346 0.884 0.000) 1.610 6.442 ( -3.337 -3.857 0.000) 5.101 6.729 ( -0.329 9.452 0.000) 9.457 7.428 ( 2.208 -1.703 0.000) 2.788 7.669 ( -0.848 -2.444 0.000) 2.587 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -5.194 19.545 0.000) 20.223 1.639 ( 7.261 10.974 0.000) 13.159 2.195 ( 21.933 3.121 0.000) 22.154 2.225 ( -4.793 -6.879 0.000) 8.384 2.545 ( -9.680 -15.797 0.000) 18.527 2.847 ( -3.395 6.630 0.000) 7.449 4.133 ( 4.095 6.014 0.000) 7.275 4.411 ( -9.223 -3.408 0.000) 9.833 4.663 ( -0.337 -3.204 0.000) 3.222 4.767 ( -2.764 1.855 0.000) 3.329 4.862 ( 3.469 -9.342 0.000) 9.965 4.951 ( 1.373 -2.879 0.000) 3.189 5.062 ( -1.140 -1.640 0.000) 1.997 5.677 ( -2.258 3.676 0.000) 4.314 5.888 ( 0.695 0.173 0.000) 0.716 5.920 ( -0.821 3.832 0.000) 3.919 6.154 ( 5.457 2.930 0.000) 6.194 6.199 ( 1.361 -3.659 0.000) 3.904 6.256 ( 3.173 -0.303 0.000) 3.187 6.339 ( -3.605 -3.869 0.000) 5.288 6.414 ( -1.171 2.952 0.000) 3.176 6.783 ( -4.277 10.024 0.000) 10.899 7.462 ( 2.439 -1.458 0.000) 2.841 7.624 ( 0.666 -4.753 0.000) 4.800 ======================= Grid point 13 (9/84) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -13.353 15.219 0.000) 20.246 1.639 ( -13.136 -0.803 0.000) 13.160 2.175 ( -13.902 -18.108 0.000) 22.829 2.225 ( 8.356 0.714 0.000) 8.386 2.553 ( 18.516 0.278 0.000) 18.518 2.844 ( -4.597 6.215 0.000) 7.730 4.143 ( -6.940 -0.316 0.000) 6.948 4.418 ( 8.472 7.185 0.000) 11.108 4.661 ( 2.715 -1.311 0.000) 3.015 4.771 ( 0.102 3.440 0.000) 3.442 4.850 ( 5.597 -8.769 0.000) 10.403 4.950 ( 1.702 -2.750 0.000) 3.234 5.061 ( 1.721 0.307 0.000) 1.748 5.662 ( -2.768 2.715 0.000) 3.877 5.910 ( 0.510 1.331 0.000) 1.426 5.920 ( -2.888 2.644 0.000) 3.915 6.153 ( -5.278 -3.275 0.000) 6.211 6.155 ( -2.269 -4.850 0.000) 5.355 6.249 ( 0.407 -2.029 0.000) 2.070 6.339 ( 5.151 1.189 0.000) 5.286 6.463 ( 1.552 2.397 0.000) 2.856 6.785 ( -6.886 9.523 0.000) 11.752 7.443 ( -0.728 -4.010 0.000) 4.075 7.635 ( 4.112 -2.345 0.000) 4.734 ======================= Grid point 14 (10/84) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -20.060 6.141 0.000) 20.979 1.305 ( -21.303 -3.691 0.000) 21.621 1.730 ( -21.794 -11.371 0.000) 24.582 2.400 ( 8.975 1.630 0.000) 9.122 2.825 ( 12.743 0.878 0.000) 12.773 2.842 ( 0.580 2.295 0.000) 2.367 4.015 ( -6.642 -1.216 0.000) 6.753 4.682 ( 12.169 6.828 0.000) 13.954 4.726 ( 5.582 -0.045 0.000) 5.582 4.831 ( 2.711 3.390 0.000) 4.341 4.890 ( 7.858 -4.906 0.000) 9.264 4.955 ( 1.799 -2.070 0.000) 2.743 5.126 ( 5.272 1.016 0.000) 5.369 5.637 ( -2.840 1.294 0.000) 3.121 5.875 ( -4.525 1.200 0.000) 4.681 5.914 ( -2.564 2.241 0.000) 3.405 6.009 ( -7.327 -2.933 0.000) 7.893 6.048 ( -4.406 -3.388 0.000) 5.558 6.259 ( 2.476 -1.602 0.000) 2.948 6.442 ( 5.007 0.960 0.000) 5.098 6.475 ( -0.412 -1.978 0.000) 2.020 6.727 ( -8.930 5.827 0.000) 10.663 7.410 ( 0.969 -1.879 0.000) 2.114 7.678 ( 2.258 -0.964 0.000) 2.455 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 9.446 19.351 0.000) 21.533 1.629 ( 9.076 15.715 0.000) 18.148 1.936 ( 6.476 8.077 0.000) 10.353 2.234 ( -5.688 -9.846 0.000) 11.371 2.549 ( -9.998 -16.738 0.000) 19.496 2.910 ( 2.904 4.742 0.000) 5.561 4.133 ( 3.893 7.645 0.000) 8.579 4.534 ( -5.875 -7.101 0.000) 9.217 4.649 ( -1.611 -2.973 0.000) 3.381 4.717 ( -2.907 -8.594 0.000) 9.072 4.818 ( -0.496 -0.287 0.000) 0.573 4.907 ( -1.036 -2.197 0.000) 2.429 5.068 ( -1.088 -1.854 0.000) 2.150 5.707 ( 2.839 2.316 0.000) 3.664 5.892 ( -3.244 -1.734 0.000) 3.679 5.959 ( 1.950 3.424 0.000) 3.940 6.108 ( 3.122 5.362 0.000) 6.205 6.158 ( 5.433 3.065 0.000) 6.238 6.215 ( -1.081 -0.489 0.000) 1.187 6.352 ( -2.992 -5.175 0.000) 5.978 6.462 ( -1.431 1.296 0.000) 1.931 6.904 ( 3.503 7.310 0.000) 8.107 7.397 ( 1.471 -0.351 0.000) 1.513 7.598 ( -3.569 -4.730 0.000) 5.926 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -11.332 20.995 0.000) 23.858 1.842 ( -5.129 8.878 0.000) 10.253 2.080 ( 4.207 -7.282 0.000) 8.410 2.181 ( 0.015 -14.574 0.000) 14.574 2.206 ( 10.428 -4.819 0.000) 11.488 2.970 ( -2.345 4.022 0.000) 4.656 4.269 ( -3.021 5.779 0.000) 6.521 4.382 ( -0.144 0.784 0.000) 0.797 4.619 ( 0.635 -1.153 0.000) 1.317 4.649 ( 5.087 -9.754 0.000) 11.001 4.813 ( -1.426 2.681 0.000) 3.037 4.885 ( 1.849 -3.363 0.000) 3.837 5.051 ( 0.014 0.011 0.000) 0.017 5.745 ( -2.893 3.436 0.000) 4.492 5.850 ( 3.164 -3.600 0.000) 4.793 5.993 ( -1.591 2.771 0.000) 3.195 6.191 ( -1.564 2.123 0.000) 2.637 6.195 ( -0.722 1.221 0.000) 1.418 6.228 ( 0.298 -1.732 0.000) 1.758 6.268 ( 1.588 -2.734 0.000) 3.162 6.465 ( 0.138 1.219 0.000) 1.227 6.974 ( -3.769 7.155 0.000) 8.088 7.428 ( -0.798 -0.864 0.000) 1.176 7.517 ( 3.846 -5.054 0.000) 6.351 ======================= Grid point 73 (13/84) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 0.000 26.447) 26.447 0.526 ( -0.000 0.000 26.447) 26.447 0.833 ( 0.000 -0.000 41.862) 41.862 2.703 ( 0.000 0.000 6.579) 6.579 3.100 ( -0.000 0.000 -0.721) 0.721 3.100 ( 0.000 0.000 -0.721) 0.721 3.827 ( 0.000 0.000 8.582) 8.582 4.907 ( 0.000 0.000 -8.635) 8.635 4.907 ( 0.000 -0.000 -8.635) 8.635 4.988 ( 0.000 0.000 -8.967) 8.967 4.988 ( 0.000 -0.000 -8.967) 8.967 5.391 ( 0.000 0.000 -0.710) 0.710 5.483 ( -0.000 0.000 1.897) 1.897 5.483 ( 0.000 -0.000 1.897) 1.897 5.592 ( 0.000 0.000 -7.347) 7.347 5.592 ( 0.000 -0.000 -7.347) 7.347 6.035 ( -0.000 -0.000 11.099) 11.099 6.035 ( 0.000 0.000 11.099) 11.099 6.260 ( -0.000 0.000 -3.989) 3.989 6.440 ( 0.000 0.000 1.588) 1.588 6.440 ( 0.000 0.000 1.588) 1.588 6.525 ( 0.000 0.000 -5.442) 5.442 7.580 ( 0.000 0.000 -1.162) 1.162 7.665 ( -0.000 0.000 -1.452) 1.452 ======================= Grid point 74 (14/84) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 11.063 6.601 15.241) 19.956 0.651 ( 9.814 5.413 21.178) 23.961 1.203 ( 22.844 13.228 31.808) 41.335 2.662 ( -3.544 -2.045 5.767) 7.071 3.042 ( -4.818 -2.844 1.178) 5.717 3.074 ( -2.367 -1.303 0.249) 2.714 3.864 ( 2.987 1.719 5.899) 6.832 4.829 ( -5.515 -1.529 -9.871) 11.410 4.836 ( -3.926 -4.296 -9.618) 11.242 4.958 ( -4.409 -2.663 -3.787) 6.393 5.002 ( -0.854 0.146 -4.516) 4.598 5.242 ( -7.561 -4.505 -1.379) 8.909 5.471 ( -3.255 -1.051 3.906) 5.192 5.505 ( 3.151 0.573 -2.331) 3.962 5.583 ( 0.190 0.085 -2.656) 2.664 5.639 ( 3.024 2.240 -4.966) 6.231 5.945 ( -1.713 -1.066 8.308) 8.550 6.025 ( -0.346 0.313 5.567) 5.586 6.319 ( 1.183 -0.715 -0.854) 1.625 6.420 ( -1.429 -0.615 -3.821) 4.126 6.518 ( 5.286 4.870 3.946) 8.200 6.577 ( 4.117 1.235 1.305) 4.492 7.485 ( -4.774 -2.701 1.496) 5.686 7.669 ( 0.245 0.106 -1.783) 1.803 ======================= Grid point 75 (15/84) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 10.850 6.514 14.928) 19.570 0.953 ( 21.533 11.862 0.324) 24.586 1.722 ( 22.115 12.876 23.288) 34.600 2.548 ( -6.547 -3.672 4.499) 8.751 2.905 ( -6.675 -3.708 1.945) 7.880 2.995 ( -4.631 -2.789 3.195) 6.280 3.949 ( 4.445 2.483 2.114) 5.513 4.676 ( -6.940 -8.237 -8.836) 13.931 4.735 ( -5.560 1.047 -7.256) 9.201 4.848 ( -4.294 -3.070 -2.997) 6.070 4.970 ( -2.067 0.033 -2.258) 3.061 5.082 ( -6.246 -4.034 3.605) 8.263 5.322 ( -7.644 -4.614 8.146) 12.086 5.595 ( 4.480 1.656 -3.504) 5.924 5.676 ( 6.317 3.002 -9.598) 11.876 5.716 ( 2.443 4.019 -6.278) 7.844 5.926 ( -0.015 -1.782 3.174) 3.640 6.052 ( 0.738 3.626 -2.286) 4.349 6.301 ( 1.038 -4.937 -0.587) 5.079 6.395 ( -1.846 1.819 -3.473) 4.334 6.626 ( 1.587 2.680 9.678) 10.167 6.673 ( 5.467 1.328 5.285) 7.719 7.414 ( -1.683 -0.486 -1.728) 2.461 7.669 ( -0.299 -0.410 -2.579) 2.629 ======================= Grid point 76 (16/84) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 6.600 3.335 12.612) 14.620 1.429 ( 19.477 11.438 0.138) 22.587 2.144 ( 11.775 5.369 10.075) 16.401 2.396 ( -3.983 -0.595 6.615) 7.744 2.776 ( -5.294 -0.887 -0.319) 5.377 2.857 ( -6.605 -6.045 7.658) 11.782 4.061 ( 5.630 3.066 0.945) 6.480 4.461 ( -8.677 -7.311 -4.692) 12.278 4.667 ( -3.868 1.295 -5.297) 6.685 4.763 ( -2.097 -2.411 -0.006) 3.195 4.947 ( -0.361 -0.542 -2.512) 2.595 4.975 ( -3.204 -1.191 0.767) 3.503 5.174 ( -4.730 -3.143 6.143) 8.366 5.652 ( 1.022 0.705 1.304) 1.801 5.792 ( 2.646 3.902 -5.745) 7.432 5.814 ( 4.666 2.812 -13.112) 14.199 5.904 ( 0.410 -3.466 -1.426) 3.770 6.087 ( -1.054 3.003 -11.997) 12.412 6.278 ( 1.138 -3.219 0.705) 3.487 6.403 ( 0.222 2.859 0.852) 2.991 6.633 ( -0.686 -2.180 13.411) 13.604 6.754 ( 2.336 1.428 7.049) 7.563 7.418 ( 1.044 1.503 -3.810) 4.226 7.647 ( -1.227 -1.152 -3.323) 3.725 ======================= Grid point 77 (17/84) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 0.000 12.158) 12.158 1.721 ( 0.000 0.000 6.669) 6.669 2.110 ( 0.000 0.000 -7.318) 7.318 2.542 ( -0.000 -0.000 7.410) 7.410 2.666 ( 0.000 0.000 13.400) 13.400 2.746 ( 0.000 0.000 0.860) 0.860 4.167 ( 0.000 0.000 2.324) 2.324 4.302 ( 0.000 0.000 -3.730) 3.730 4.638 ( 0.000 0.000 -4.623) 4.623 4.735 ( 0.000 0.000 1.231) 1.231 4.939 ( 0.000 -0.000 -0.395) 0.395 4.947 ( -0.000 0.000 -3.319) 3.319 5.116 ( 0.000 0.000 4.977) 4.977 5.661 ( 0.000 0.000 2.535) 2.535 5.848 ( 0.000 0.000 -3.944) 3.944 5.869 ( 0.000 0.000 -2.118) 2.118 5.883 ( 0.000 0.000 -15.467) 15.467 6.085 ( 0.000 0.000 -16.305) 16.305 6.273 ( 0.000 0.000 1.143) 1.143 6.433 ( 0.000 0.000 1.414) 1.414 6.601 ( 0.000 -0.000 16.438) 16.438 6.780 ( -0.000 0.000 7.305) 7.305 7.444 ( 0.000 0.000 -4.231) 4.231 7.624 ( -0.000 0.000 -3.622) 3.622 ======================= Grid point 83 (18/84) ======================= q-point: ( 0.12 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 11.787 19.284 1.704) 22.665 0.866 ( 7.668 14.837 15.434) 22.742 1.573 ( 12.565 21.542 26.227) 36.191 2.585 ( -3.289 -5.772 4.800) 8.196 2.954 ( -3.267 -5.660 1.908) 6.808 3.012 ( -2.796 -4.881 2.427) 6.126 3.923 ( 2.361 4.178 2.913) 5.614 4.706 ( -5.427 -6.418 -9.567) 12.734 4.789 ( -1.263 -4.373 -8.199) 9.377 4.880 ( -2.779 -4.345 -3.772) 6.390 4.971 ( -0.783 -3.613 -1.264) 3.907 5.115 ( -4.532 -7.140 2.559) 8.836 5.367 ( -4.727 -8.188 8.738) 12.875 5.557 ( 1.699 4.666 -4.975) 7.029 5.646 ( 2.952 5.669 -8.681) 10.780 5.704 ( 3.830 3.403 -5.203) 7.302 5.941 ( -1.388 0.071 2.881) 3.198 6.035 ( 3.570 1.366 2.201) 4.410 6.252 ( -4.652 -3.111 -3.308) 6.501 6.479 ( 0.804 1.919 0.819) 2.236 6.578 ( 4.193 2.689 3.433) 6.050 6.657 ( 1.861 6.153 5.934) 8.748 7.421 ( -1.476 -3.139 -0.497) 3.504 7.667 ( -0.409 -0.411 -2.286) 2.359 ======================= Grid point 84 (19/84) ======================= q-point: ( 0.25 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 3.757 17.041 9.901) 20.064 1.252 ( 17.468 16.690 -0.762) 24.172 1.975 ( 14.166 11.287 18.690) 26.027 2.444 ( -5.392 -7.056 4.492) 9.951 2.852 ( -4.086 -0.888 0.762) 4.250 2.881 ( -4.804 -8.943 5.212) 11.411 4.019 ( 3.846 4.802 1.118) 6.253 4.538 ( -7.489 -5.039 -7.891) 11.989 4.724 ( -2.701 -4.241 -5.019) 7.104 4.784 ( -2.853 -2.287 -0.570) 3.701 4.920 ( -0.642 -4.201 -1.046) 4.376 4.993 ( -2.251 -4.579 1.848) 5.427 5.204 ( -4.883 -6.519 6.871) 10.656 5.647 ( 2.819 3.670 -3.168) 5.608 5.741 ( 3.102 2.940 -10.388) 11.232 5.817 ( 3.912 5.150 -5.576) 8.539 5.899 ( -2.331 -0.944 -3.902) 4.642 6.143 ( -2.443 1.793 -5.539) 6.313 6.157 ( 5.328 -2.576 -0.020) 5.919 6.490 ( -1.844 3.871 3.667) 5.642 6.617 ( -0.227 -1.471 10.765) 10.868 6.764 ( 1.953 6.559 3.659) 7.760 7.395 ( 1.305 -1.472 -2.698) 3.339 7.641 ( -1.056 -2.571 -2.796) 3.942 ======================= Grid point 85 (20/84) ======================= q-point: ( 0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -3.679 15.551 8.725) 18.207 1.675 ( 12.731 13.106 3.215) 18.553 2.114 ( -4.054 -6.401 -1.628) 7.750 2.410 ( 10.517 -0.373 12.188) 16.102 2.668 ( -7.207 -12.571 11.289) 18.369 2.823 ( -2.396 5.019 -2.172) 5.970 4.150 ( 4.804 6.163 1.469) 7.951 4.363 ( -7.732 -2.747 -4.290) 9.259 4.628 ( -1.454 -5.148 -3.565) 6.429 4.759 ( -1.110 1.826 0.157) 2.143 4.877 ( 1.543 -4.943 -0.607) 5.214 4.948 ( 0.315 -2.781 -0.358) 2.821 5.100 ( -1.091 -3.508 4.808) 6.051 5.694 ( -1.187 3.172 0.764) 3.472 5.815 ( 3.935 -0.139 -10.640) 11.345 5.849 ( -2.020 -1.528 -9.360) 9.697 5.922 ( 1.663 5.512 -4.046) 7.037 6.075 ( 0.087 -5.198 -9.017) 10.409 6.253 ( 0.383 4.068 -2.549) 4.816 6.504 ( -2.018 4.097 4.303) 6.275 6.579 ( 0.325 -2.522 15.304) 15.514 6.828 ( -1.591 6.106 3.931) 7.435 7.423 ( 2.084 -0.859 -3.639) 4.281 7.592 ( 0.306 -4.434 -3.041) 5.385 ======================= Grid point 86 (21/84) ======================= q-point: (-0.50 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -11.242 11.482 8.126) 18.007 1.665 ( -17.299 -5.128 2.564) 18.224 2.156 ( 9.714 3.922 -0.451) 10.486 2.368 ( -7.529 -12.975 12.687) 19.647 2.648 ( 11.550 0.405 7.382) 13.714 2.846 ( -0.512 4.346 1.217) 4.542 4.151 ( -7.361 -1.004 0.689) 7.461 4.392 ( 8.016 7.797 -2.608) 11.483 4.589 ( 2.209 -4.262 -5.131) 7.026 4.766 ( -0.074 1.805 -0.851) 1.997 4.889 ( 4.026 -2.771 0.145) 4.890 4.936 ( 1.478 -2.273 0.262) 2.724 5.105 ( 3.916 -0.658 5.236) 6.572 5.686 ( -2.267 1.750 1.435) 3.203 5.796 ( -2.448 -1.401 -12.224) 12.545 5.857 ( 0.343 -0.510 -7.800) 7.824 5.951 ( -1.965 1.075 -4.426) 4.960 6.064 ( 1.930 -1.037 -10.245) 10.477 6.248 ( -2.160 -0.226 -0.174) 2.179 6.476 ( -3.034 2.455 5.717) 6.922 6.618 ( 2.869 0.487 12.040) 12.386 6.831 ( -4.530 4.957 4.015) 7.823 7.407 ( -0.907 -3.143 -3.281) 4.633 7.600 ( 3.919 -2.024 -3.275) 5.494 ======================= Grid point 87 (22/84) ======================= q-point: (-0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -17.217 5.119 8.622) 19.924 1.249 ( -22.541 -6.898 -0.364) 23.575 1.980 ( -18.046 -7.162 20.379) 28.147 2.435 ( 10.039 1.908 3.397) 10.769 2.826 ( 6.956 3.293 -0.495) 7.712 2.906 ( 5.910 -0.536 6.572) 8.855 4.022 ( -6.161 -1.070 0.803) 6.305 4.609 ( 6.358 -1.061 -9.381) 11.382 4.633 ( 7.575 6.018 -3.366) 10.244 4.802 ( 3.286 0.418 -2.300) 4.032 4.920 ( 2.195 -1.256 -2.335) 3.442 4.990 ( 6.251 -0.215 4.746) 7.851 5.209 ( 7.981 0.646 7.656) 11.078 5.644 ( -3.647 -0.693 -2.382) 4.411 5.742 ( -3.128 -0.223 -9.569) 10.070 5.789 ( -6.848 0.031 -8.748) 11.109 5.939 ( 0.847 -1.254 -3.103) 3.452 6.070 ( -2.986 2.768 -3.065) 5.096 6.220 ( 2.873 -4.984 -0.437) 5.769 6.474 ( -1.685 4.755 1.941) 5.405 6.634 ( -0.786 -1.616 9.909) 10.070 6.769 ( -6.468 1.564 4.108) 7.820 7.382 ( 1.173 -1.185 -2.264) 2.812 7.647 ( 2.508 -0.703 -3.005) 3.977 ======================= Grid point 92 (23/84) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 6.950 18.005 6.447) 20.348 1.550 ( 11.786 14.051 -3.243) 18.625 2.154 ( -1.948 7.613 14.562) 16.547 2.260 ( -0.259 -11.376 5.476) 12.628 2.661 ( -6.609 -12.751 9.802) 17.388 2.879 ( 0.600 2.718 -2.840) 3.977 4.139 ( 4.232 7.468 0.617) 8.606 4.482 ( -7.669 -0.965 -6.962) 10.403 4.553 ( 1.446 -11.268 -2.467) 11.625 4.770 ( -0.067 0.283 0.230) 0.371 4.872 ( -4.165 -0.891 0.452) 4.283 4.895 ( 0.323 -5.005 2.257) 5.499 5.097 ( -2.575 -3.975 4.333) 6.420 5.711 ( 2.701 2.481 -2.103) 4.228 5.789 ( 0.220 1.910 -10.620) 10.792 5.872 ( 1.682 -0.341 -8.123) 8.302 5.913 ( -0.350 3.020 -7.215) 7.829 6.053 ( -2.848 -3.785 -4.256) 6.368 6.275 ( 5.112 6.553 -0.822) 8.352 6.513 ( 1.546 -0.540 7.913) 8.080 6.596 ( -3.472 -1.325 11.429) 12.017 6.898 ( 2.956 6.085 -0.371) 6.775 7.374 ( 1.384 0.138 -1.995) 2.432 7.569 ( -3.303 -4.605 -2.771) 6.308 ======================= Grid point 93 (24/84) ======================= q-point: ( 0.38 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -9.658 18.072 1.709) 20.562 1.880 ( -6.518 0.744 4.037) 7.703 1.966 ( 9.192 -3.815 -4.431) 10.894 2.350 ( 0.195 -5.761 14.920) 15.995 2.447 ( 4.671 -5.990 16.771) 18.411 2.910 ( -1.286 2.652 -5.783) 6.490 4.279 ( -3.715 4.802 0.953) 6.146 4.358 ( 0.864 3.410 -3.157) 4.727 4.491 ( 2.656 -8.214 -5.310) 10.135 4.796 ( -0.813 -2.287 4.581) 5.184 4.808 ( 1.361 2.713 0.698) 3.115 4.875 ( 1.623 -3.896 -0.512) 4.252 5.057 ( 0.687 -1.031 2.404) 2.704 5.747 ( -2.117 1.899 -1.485) 3.208 5.799 ( 1.915 -1.290 -8.525) 8.832 5.864 ( -2.275 2.989 -11.781) 12.365 5.964 ( 2.624 -4.835 -9.171) 10.695 5.994 ( 0.088 1.221 -2.575) 2.851 6.364 ( -3.879 5.520 -3.099) 7.424 6.521 ( -2.185 -1.068 11.243) 11.503 6.549 ( 4.016 -1.306 11.575) 12.322 6.959 ( -2.717 5.166 -1.469) 6.019 7.405 ( -0.976 -0.025 -2.078) 2.296 7.493 ( 3.400 -4.671 -2.183) 6.176 ======================= Grid point 146 (25/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -0.000 0.000 24.894) 24.894 1.031 ( -0.000 0.000 24.894) 24.894 1.629 ( 0.000 0.000 38.927) 38.927 2.876 ( 0.000 0.000 10.560) 10.560 3.079 ( -0.000 0.000 -1.521) 1.521 3.079 ( -0.000 -0.000 -1.521) 1.521 4.066 ( 0.000 0.000 15.354) 15.354 4.702 ( -0.000 -0.000 -11.485) 11.485 4.702 ( 0.000 0.000 -11.485) 11.485 4.777 ( 0.000 0.000 -11.640) 11.640 4.777 ( -0.000 0.000 -11.640) 11.640 5.374 ( 0.000 -0.000 -0.950) 0.950 5.438 ( 0.000 0.000 -8.320) 8.320 5.438 ( 0.000 0.000 -8.320) 8.320 5.491 ( 0.000 0.000 -1.519) 1.519 5.491 ( -0.000 0.000 -1.519) 1.519 6.149 ( 0.000 0.000 -7.026) 7.026 6.259 ( -0.000 0.000 11.165) 11.165 6.259 ( 0.000 -0.000 11.165) 11.165 6.378 ( 0.000 0.000 -9.189) 9.189 6.490 ( 0.000 0.000 3.590) 3.590 6.490 ( -0.000 0.000 3.590) 3.590 7.543 ( 0.000 -0.000 -2.669) 2.669 7.617 ( 0.000 -0.000 -3.544) 3.544 ======================= Grid point 147 (26/84) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.993 -0.553 24.472) 24.498 1.097 ( 5.488 3.157 23.173) 24.023 1.848 ( 15.576 8.975 32.955) 37.539 2.809 ( -5.180 -2.964 8.423) 10.323 3.037 ( -3.828 -2.201 -1.404) 4.634 3.097 ( 0.916 0.505 1.743) 2.032 4.034 ( -2.088 -1.199 10.789) 11.054 4.615 ( -4.742 -3.488 -11.102) 12.566 4.653 ( -2.477 -0.589 -8.342) 8.722 4.817 ( 0.109 -0.929 -9.325) 9.372 4.848 ( 2.463 2.573 -10.172) 10.778 5.181 ( -5.698 -3.765 -3.928) 7.878 5.403 ( -0.633 0.372 -8.017) 8.051 5.459 ( -0.266 -1.659 -2.778) 3.247 5.544 ( 0.916 1.545 -2.711) 3.252 5.612 ( 4.220 2.548 -1.230) 5.081 6.056 ( -4.150 -3.372 1.633) 5.591 6.149 ( -9.391 -1.113 6.868) 11.687 6.280 ( 3.072 -8.871 -2.911) 9.829 6.363 ( -1.762 7.440 -0.052) 7.646 6.574 ( 7.945 1.636 2.576) 8.511 6.609 ( 5.876 5.057 2.075) 8.026 7.493 ( -3.808 -2.191 -0.684) 4.446 7.614 ( -0.349 -0.208 -3.862) 3.883 ======================= Grid point 148 (27/84) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 12.437 7.227 14.032) 20.095 1.252 ( 7.564 4.453 19.993) 21.835 2.211 ( 15.067 8.026 25.044) 30.309 2.665 ( -7.689 -3.635 6.798) 10.888 2.907 ( -7.237 -4.012 -1.277) 8.373 3.096 ( -1.061 -1.006 5.759) 5.942 4.014 ( 0.952 0.588 4.220) 4.366 4.493 ( -4.569 -5.355 -9.410) 11.752 4.617 ( -3.020 1.603 -3.976) 5.244 4.749 ( -3.287 -2.047 -6.204) 7.314 4.874 ( -0.826 0.944 -7.003) 7.114 5.121 ( -1.271 -3.546 -0.460) 3.795 5.432 ( 2.916 -0.397 -7.084) 7.671 5.451 ( -3.141 -2.783 0.767) 4.266 5.513 ( 1.151 2.398 -6.458) 6.984 5.676 ( 0.378 4.729 -2.160) 5.213 5.963 ( -3.130 -4.608 -2.469) 6.094 5.995 ( -6.950 -1.161 2.445) 7.458 6.274 ( 6.318 -8.097 -1.923) 10.449 6.397 ( -3.521 8.930 2.523) 9.925 6.728 ( 7.951 -0.939 0.789) 8.045 6.752 ( 4.519 6.495 2.609) 8.331 7.401 ( -3.774 -2.055 0.459) 4.321 7.598 ( -1.084 -0.711 -4.503) 4.686 ======================= Grid point 149 (28/84) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 5.843 2.537 17.763) 18.870 1.478 ( 18.861 12.205 5.577) 23.148 2.311 ( -9.698 -8.400 6.233) 14.264 2.611 ( 4.686 5.032 12.809) 14.538 2.776 ( -2.870 -0.191 1.760) 3.372 3.037 ( -3.480 -3.412 9.459) 10.641 4.082 ( 4.723 2.749 0.649) 5.503 4.357 ( -5.339 -5.305 -6.162) 9.727 4.571 ( -3.227 0.876 -2.989) 4.485 4.722 ( 0.445 0.697 -3.981) 4.066 4.868 ( -0.924 1.849 -4.733) 5.164 5.019 ( -3.966 -6.054 3.180) 7.905 5.312 ( -4.749 -4.365 6.990) 9.511 5.511 ( 4.500 1.029 -11.091) 12.013 5.634 ( 5.674 4.076 -9.379) 11.695 5.721 ( -1.938 7.587 -4.327) 8.946 5.858 ( -4.751 -2.533 -6.170) 8.189 5.887 ( -1.827 -6.503 -0.719) 6.792 6.306 ( 4.133 -4.640 1.913) 6.502 6.428 ( -1.753 6.454 1.473) 6.848 6.820 ( 4.074 -0.604 3.876) 5.655 6.857 ( 1.856 2.669 3.134) 4.515 7.347 ( -1.056 -0.193 -2.273) 2.514 7.564 ( -1.620 -1.151 -4.744) 5.143 ======================= Grid point 150 (29/84) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 206 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 0.000 0.000 17.599) 17.599 1.881 ( 0.000 0.000 9.182) 9.182 1.986 ( -0.000 -0.000 -4.768) 4.768 2.655 ( 0.000 -0.000 1.997) 1.997 2.840 ( -0.000 -0.000 9.778) 9.778 2.944 ( 0.000 0.000 13.836) 13.836 4.208 ( 0.000 0.000 0.299) 0.299 4.215 ( -0.000 -0.000 -5.132) 5.132 4.546 ( 0.000 0.000 -3.047) 3.047 4.739 ( 0.000 0.000 -2.529) 2.529 4.880 ( -0.000 -0.000 -1.236) 1.236 4.933 ( 0.000 0.000 0.020) 0.020 5.246 ( 0.000 0.000 7.600) 7.600 5.562 ( 0.000 0.000 -11.199) 11.199 5.742 ( 0.000 0.000 -5.667) 5.667 5.749 ( 0.000 0.000 -17.065) 17.065 5.779 ( 0.000 -0.000 2.401) 2.401 5.816 ( -0.000 0.000 -2.973) 2.973 6.318 ( 0.000 0.000 3.438) 3.438 6.449 ( 0.000 -0.000 0.199) 0.199 6.854 ( 0.000 -0.000 8.139) 8.139 6.878 ( -0.000 0.000 1.914) 1.914 7.345 ( 0.000 0.000 -4.799) 4.799 7.539 ( -0.000 0.000 -4.476) 4.476 ======================= Grid point 156 (30/84) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 4.537 7.764 17.690) 19.845 1.227 ( 5.431 9.361 20.040) 22.775 2.114 ( 8.904 15.946 27.715) 33.192 2.708 ( -3.785 -7.213 6.955) 10.712 2.952 ( -3.641 -6.489 -1.463) 7.583 3.098 ( -0.719 -0.831 4.865) 4.987 4.012 ( -0.041 -0.131 5.765) 5.767 4.508 ( -4.720 -5.489 -10.109) 12.434 4.653 ( 1.210 -1.377 -5.013) 5.337 4.762 ( -2.181 -3.256 -7.321) 8.304 4.887 ( 1.209 -0.458 -6.963) 7.082 5.116 ( -3.552 -1.994 -1.816) 4.460 5.400 ( 0.507 1.842 -8.947) 9.148 5.471 ( -0.162 0.511 -3.979) 4.015 5.538 ( -1.899 -2.489 0.518) 3.173 5.651 ( 4.316 1.310 -2.335) 5.079 5.971 ( -5.597 -8.042 1.598) 9.927 6.071 ( 3.557 -0.551 1.098) 3.763 6.217 ( -8.830 0.194 0.297) 8.838 6.454 ( 8.171 1.216 -2.383) 8.598 6.633 ( 0.050 6.058 2.806) 6.676 6.744 ( 4.497 6.697 1.825) 8.271 7.426 ( -2.298 -4.102 0.676) 4.750 7.602 ( -0.694 -1.107 -4.303) 4.498 ======================= Grid point 157 (31/84) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 12.390 11.736 8.435) 19.037 1.435 ( 6.370 12.724 15.986) 21.401 2.351 ( 0.622 4.285 16.913) 17.459 2.581 ( 0.212 -4.299 10.058) 10.940 2.818 ( -4.037 -4.351 -2.488) 6.436 3.044 ( -2.813 -4.432 8.747) 10.202 4.050 ( 2.706 3.286 1.573) 4.538 4.380 ( -4.086 -4.669 -7.858) 10.012 4.632 ( -2.599 -2.272 -3.670) 5.038 4.721 ( 0.088 -0.064 -4.648) 4.649 4.883 ( 0.169 -1.249 -3.733) 3.940 5.014 ( -3.975 -4.972 1.155) 6.470 5.349 ( -5.623 -5.878 6.282) 10.278 5.460 ( 3.079 3.449 -11.020) 11.951 5.606 ( 3.773 4.879 -8.645) 10.620 5.728 ( 2.773 -2.977 -2.640) 4.850 5.836 ( -1.515 -2.645 -0.927) 3.186 6.046 ( -9.595 3.414 -3.973) 10.932 6.169 ( 4.880 -2.222 0.894) 5.436 6.545 ( -0.623 5.498 1.968) 5.873 6.719 ( 5.081 0.673 0.742) 5.179 6.855 ( 2.399 3.700 2.954) 5.308 7.360 ( -1.362 -1.827 -0.125) 2.282 7.566 ( -1.322 -2.577 -4.546) 5.390 ======================= Grid point 158 (32/84) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 1.278 8.637 12.792) 15.488 1.758 ( 15.757 14.637 5.744) 22.260 2.136 ( -15.848 -9.172 3.328) 18.610 2.640 ( 2.125 -0.157 7.248) 7.554 2.806 ( 3.782 0.798 4.086) 5.624 2.926 ( -2.780 -7.184 13.538) 15.576 4.159 ( 5.005 4.943 -2.430) 7.442 4.274 ( -4.801 -2.473 -3.648) 6.517 4.550 ( -2.113 -3.620 -3.142) 5.238 4.744 ( 0.528 1.467 -3.226) 3.583 4.858 ( -0.816 -4.192 0.567) 4.308 4.935 ( -0.133 -0.530 -0.392) 0.673 5.241 ( -1.388 -2.753 8.381) 8.930 5.550 ( 3.135 2.779 -12.146) 12.848 5.645 ( -0.987 -5.608 -9.887) 11.409 5.710 ( 2.725 -0.030 -2.288) 3.558 5.880 ( -1.728 2.508 -1.907) 3.593 5.923 ( -4.748 4.686 -5.994) 8.968 6.224 ( 3.161 -1.363 -0.150) 3.446 6.561 ( -4.134 5.910 1.923) 7.464 6.790 ( 4.075 -2.002 4.854) 6.647 6.898 ( 0.084 1.417 2.326) 2.725 7.348 ( 0.022 0.275 -3.021) 3.034 7.519 ( -0.060 -3.379 -3.972) 5.215 ======================= Grid point 159 (33/84) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -7.751 3.757 13.675) 16.162 1.735 ( -19.911 -6.942 4.498) 21.561 2.175 ( 16.726 10.807 2.505) 20.071 2.644 ( -3.567 -3.291 9.916) 11.040 2.738 ( -0.996 -4.054 5.728) 7.088 2.968 ( 6.740 -0.263 10.390) 12.388 4.155 ( -6.212 -1.697 -1.025) 6.521 4.301 ( 5.565 4.138 -6.951) 9.819 4.522 ( 2.213 -1.740 -0.680) 2.896 4.732 ( -1.835 -0.450 -2.511) 3.143 4.834 ( 1.194 -0.964 -3.517) 3.837 4.978 ( 4.332 0.682 3.035) 5.333 5.256 ( 4.323 0.263 9.176) 10.147 5.551 ( -2.227 -3.278 -8.507) 9.385 5.629 ( 1.901 0.339 -13.149) 13.290 5.747 ( -7.630 -1.483 -6.853) 10.362 5.759 ( 2.499 -0.275 -4.431) 5.094 6.004 ( 0.410 8.476 0.021) 8.486 6.245 ( 2.487 -4.046 0.500) 4.775 6.521 ( -6.258 4.878 0.158) 7.936 6.817 ( 1.376 -2.973 6.309) 7.109 6.892 ( -1.845 0.727 1.092) 2.263 7.340 ( -0.553 -0.278 -2.714) 2.784 7.523 ( 3.087 -1.400 -4.105) 5.323 ======================= Grid point 160 (34/84) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -16.774 -5.180 9.044) 19.748 1.428 ( -13.437 1.466 15.159) 20.310 2.411 ( -12.930 -1.850 21.762) 25.380 2.519 ( 12.226 1.153 4.820) 13.192 2.810 ( 6.767 1.931 -1.074) 7.119 3.058 ( 4.235 -0.672 7.912) 9.000 4.050 ( -4.220 -0.691 1.889) 4.675 4.413 ( 5.958 -0.998 -10.430) 12.053 4.587 ( 3.174 3.827 -1.091) 5.091 4.718 ( 0.880 0.125 -4.879) 4.959 4.856 ( 1.416 0.851 -4.477) 4.772 5.066 ( 5.591 -1.850 2.870) 6.552 5.372 ( 8.055 0.414 7.520) 11.027 5.475 ( -3.584 -2.201 -8.646) 9.614 5.587 ( -7.471 0.665 -10.998) 13.312 5.661 ( -0.805 1.470 -7.392) 7.580 5.832 ( 6.513 -0.929 -1.816) 6.825 6.069 ( -2.108 6.988 1.518) 7.455 6.233 ( 3.691 -8.776 1.325) 9.612 6.471 ( -6.043 7.250 -2.116) 9.673 6.758 ( -3.354 -5.178 3.015) 6.867 6.848 ( -4.576 0.491 2.000) 5.018 7.355 ( 2.582 0.560 0.108) 2.644 7.569 ( 2.741 -0.299 -4.610) 5.371 ======================= Grid point 165 (35/84) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 7.998 15.336 4.435) 17.855 1.678 ( 8.295 11.374 10.960) 17.841 2.277 ( -10.152 -11.696 3.877) 15.966 2.581 ( 4.813 4.863 19.636) 20.794 2.751 ( 1.348 -2.883 -4.257) 5.315 2.933 ( -6.144 -6.414 11.211) 14.303 4.140 ( 3.282 5.502 -1.715) 6.633 4.323 ( -2.798 -1.346 -7.742) 8.342 4.528 ( -1.729 -7.107 -0.827) 7.361 4.737 ( 1.867 1.562 -2.850) 3.748 4.842 ( -0.132 -1.890 -1.732) 2.567 4.949 ( -4.178 -2.777 2.311) 5.523 5.247 ( -3.205 -4.124 9.217) 10.594 5.524 ( 2.107 2.078 -9.159) 9.625 5.638 ( -2.743 -3.377 -11.391) 12.194 5.710 ( 1.825 6.468 -6.799) 9.560 5.823 ( 6.407 -0.930 -1.267) 6.597 6.030 ( -7.071 -3.761 -0.046) 8.010 6.223 ( 2.486 4.929 -3.082) 6.323 6.608 ( 4.678 1.990 1.451) 5.287 6.752 ( -2.137 1.334 3.439) 4.263 6.901 ( 1.102 1.522 0.318) 1.906 7.343 ( 0.802 0.364 -0.578) 1.053 7.501 ( -2.546 -3.812 -3.737) 5.914 ======================= Grid point 166 (36/84) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -6.032 11.569 6.881) 14.751 1.932 ( -2.337 -6.217 1.472) 6.803 2.004 ( 4.102 2.994 7.483) 9.043 2.668 ( 0.324 3.658 11.366) 11.945 2.747 ( -5.421 -4.958 4.413) 8.570 2.816 ( 7.635 -4.079 9.677) 12.984 4.218 ( -0.551 0.250 -10.299) 10.316 4.303 ( -1.426 5.146 0.557) 5.369 4.443 ( 2.209 -6.031 -0.247) 6.428 4.775 ( -1.732 1.418 -2.511) 3.364 4.811 ( 0.527 -0.373 -1.619) 1.743 4.908 ( 2.050 -2.227 2.706) 4.060 5.202 ( 0.957 -1.223 11.081) 11.190 5.558 ( -1.448 -0.937 -9.278) 9.437 5.588 ( 2.345 -0.549 -12.112) 12.349 5.782 ( -0.748 6.572 -1.985) 6.906 5.864 ( -7.550 -3.011 -6.510) 10.414 5.939 ( 7.615 -2.541 -0.659) 8.055 6.277 ( -2.115 3.811 -4.267) 6.099 6.648 ( -3.611 3.394 2.791) 5.688 6.742 ( 3.199 -2.911 5.697) 7.153 6.920 ( -0.495 0.761 -2.620) 2.773 7.365 ( -1.385 1.660 -1.541) 2.655 7.445 ( 2.393 -3.593 -2.336) 4.908 ======================= Grid point 219 (37/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.000 -0.000 22.480) 22.480 1.496 ( 0.000 0.000 22.480) 22.480 2.345 ( -0.000 0.000 33.645) 33.645 3.036 ( 0.000 0.000 -3.034) 3.034 3.036 ( 0.000 -0.000 -3.034) 3.034 3.098 ( 0.000 0.000 11.708) 11.708 4.406 ( 0.000 0.000 18.577) 18.577 4.479 ( -0.000 -0.000 -10.790) 10.790 4.479 ( -0.000 0.000 -10.790) 10.790 4.558 ( 0.000 -0.000 -10.186) 10.186 4.558 ( 0.000 -0.000 -10.186) 10.186 5.269 ( 0.000 0.000 -8.621) 8.621 5.269 ( 0.000 0.000 -8.621) 8.621 5.359 ( -0.000 -0.000 -0.508) 0.508 5.420 ( 0.000 0.000 -5.520) 5.520 5.420 ( 0.000 0.000 -5.520) 5.520 5.995 ( -0.000 0.000 -8.446) 8.446 6.179 ( 0.000 -0.000 -10.650) 10.650 6.461 ( -0.000 -0.000 9.217) 9.217 6.461 ( 0.000 0.000 9.217) 9.217 6.575 ( 0.000 0.000 4.734) 4.734 6.575 ( 0.000 0.000 4.734) 4.734 7.474 ( -0.000 -0.000 -4.316) 4.316 7.526 ( -0.000 0.000 -5.719) 5.719 ======================= Grid point 220 (38/84) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -3.013 -1.799 23.129) 23.394 1.539 ( 3.592 2.145 21.661) 22.062 2.467 ( 9.228 5.290 29.526) 31.384 2.934 ( -6.405 -3.522 2.277) 7.656 2.992 ( -3.938 -2.441 -3.339) 5.711 3.162 ( 2.837 1.657 6.235) 7.048 4.211 ( -8.555 -4.975 4.157) 10.734 4.411 ( -3.873 -2.591 -9.354) 10.450 4.543 ( -0.191 2.667 -4.043) 4.847 4.621 ( 5.233 -2.153 -10.434) 11.870 4.687 ( 5.302 6.173 -1.308) 8.242 5.101 ( -5.047 -4.170 -4.181) 7.767 5.228 ( -2.380 0.386 -9.066) 9.381 5.391 ( 0.959 -4.093 -3.976) 5.786 5.441 ( -0.870 3.579 -7.508) 8.363 5.554 ( 6.650 3.834 -4.415) 8.855 5.999 ( 0.694 -0.217 -5.974) 6.018 6.160 ( -2.716 -0.167 -5.362) 6.013 6.331 ( -6.702 -8.069 7.681) 13.001 6.436 ( -1.645 3.297 6.054) 7.087 6.632 ( 4.449 -0.251 3.194) 5.482 6.659 ( 4.331 4.226 2.842) 6.685 7.459 ( -1.399 -0.783 -2.741) 3.176 7.519 ( -0.597 -0.365 -5.712) 5.755 ======================= Grid point 221 (39/84) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 4.088 1.951 19.213) 19.739 1.648 ( 5.432 3.748 19.903) 20.969 2.650 ( 1.534 -1.137 16.195) 16.307 2.788 ( -4.441 0.629 6.593) 7.974 2.874 ( -3.977 -3.675 -0.973) 5.502 3.204 ( 0.822 0.497 5.657) 5.738 4.078 ( -2.741 -2.184 1.359) 3.759 4.316 ( -4.644 -2.267 -8.457) 9.911 4.570 ( -0.764 4.273 -3.624) 5.654 4.636 ( 1.104 -5.711 -5.135) 7.758 4.760 ( -0.120 3.677 -0.995) 3.811 5.071 ( 2.692 -2.068 -4.138) 5.352 5.278 ( 4.624 5.405 -8.546) 11.119 5.352 ( 1.373 -7.473 -3.935) 8.556 5.441 ( -2.795 3.278 -7.415) 8.576 5.617 ( -3.093 4.282 -2.493) 5.841 5.954 ( -3.209 -5.092 1.287) 6.155 6.083 ( -8.444 -2.673 5.523) 10.438 6.220 ( 6.840 -5.285 -3.422) 9.296 6.462 ( -3.250 8.116 3.767) 9.520 6.714 ( 6.520 -1.718 -1.270) 6.861 6.768 ( 3.569 3.982 -0.691) 5.392 7.409 ( -3.111 -1.472 -0.344) 3.459 7.500 ( -0.928 -0.768 -5.238) 5.375 ======================= Grid point 222 (40/84) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 12.959 5.603 10.382) 17.524 1.776 ( 4.174 5.120 18.508) 19.652 2.401 ( -15.436 -10.261 3.119) 18.796 2.720 ( -4.092 -2.519 0.664) 4.851 2.952 ( 6.191 4.481 12.487) 14.640 3.201 ( -0.850 -0.685 7.214) 7.296 4.063 ( 2.110 -0.926 -2.541) 3.430 4.213 ( -5.658 -0.585 -7.938) 9.766 4.572 ( -1.618 -0.069 0.955) 1.880 4.618 ( 1.352 -0.461 -6.135) 6.299 4.816 ( 2.973 4.059 0.922) 5.115 5.067 ( -1.889 -3.907 0.720) 4.399 5.314 ( 3.238 -5.274 -8.400) 10.434 5.359 ( 0.101 -1.892 -7.460) 7.697 5.481 ( 2.862 4.468 -2.035) 5.683 5.590 ( -6.062 10.888 -3.038) 12.827 5.861 ( -3.059 -1.529 2.684) 4.347 5.904 ( -3.479 -10.816 2.777) 11.697 6.325 ( 8.407 -3.711 -1.024) 9.247 6.463 ( -6.218 8.453 2.463) 10.778 6.808 ( 5.629 -1.134 -3.257) 6.602 6.851 ( 2.149 2.596 -3.817) 5.092 7.337 ( -3.258 -1.219 0.350) 3.496 7.475 ( -0.849 -0.858 -4.068) 4.243 ======================= Grid point 223 (41/84) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 0.000 0.000 13.633) 13.633 1.958 ( 0.000 0.000 4.491) 4.491 2.066 ( -0.000 -0.000 9.188) 9.188 2.667 ( 0.000 0.000 0.290) 0.290 3.040 ( -0.000 0.000 8.824) 8.824 3.181 ( 0.000 0.000 9.941) 9.941 4.105 ( 0.000 0.000 -5.566) 5.566 4.133 ( -0.000 0.000 -6.801) 6.801 4.556 ( 0.000 0.000 1.790) 1.790 4.631 ( 0.000 0.000 -6.897) 6.897 4.929 ( -0.000 -0.000 4.894) 4.894 4.953 ( 0.000 0.000 2.903) 2.903 5.331 ( 0.000 0.000 -6.060) 6.060 5.342 ( 0.000 0.000 -11.507) 11.507 5.498 ( 0.000 0.000 -1.283) 1.283 5.657 ( 0.000 0.000 -1.862) 1.862 5.782 ( 0.000 -0.000 0.139) 0.139 5.833 ( 0.000 0.000 2.577) 2.577 6.400 ( 0.000 -0.000 4.608) 4.608 6.431 ( 0.000 0.000 -2.411) 2.411 6.856 ( 0.000 0.000 -3.491) 3.491 6.883 ( 0.000 0.000 -4.781) 4.781 7.299 ( 0.000 0.000 0.037) 0.037 7.462 ( 0.000 0.000 -3.346) 3.346 ======================= Grid point 229 (42/84) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.304 0.958 21.370) 21.393 1.622 ( 3.791 5.929 19.850) 21.060 2.629 ( 4.697 9.793 24.027) 26.368 2.813 ( -3.352 -8.799 2.556) 9.757 2.907 ( -4.259 -5.785 -2.938) 7.761 3.195 ( 0.700 1.145 5.697) 5.853 4.107 ( -2.701 -4.011 2.634) 5.506 4.320 ( -3.175 -5.744 -8.884) 11.046 4.562 ( 2.339 -1.551 -6.597) 7.169 4.663 ( -3.213 5.682 -2.821) 7.112 4.756 ( 4.889 -0.826 -2.359) 5.491 5.082 ( -3.085 3.579 -1.322) 4.906 5.211 ( 3.000 -2.411 -9.289) 10.055 5.310 ( -3.070 0.426 -9.756) 10.237 5.541 ( -2.191 1.589 -2.469) 3.663 5.586 ( 7.231 -0.764 -4.097) 8.346 6.013 ( -7.584 -1.717 0.418) 7.787 6.064 ( 4.423 -4.572 -0.577) 6.388 6.256 ( -10.284 -0.075 3.154) 10.757 6.435 ( 8.900 -2.435 1.559) 9.358 6.686 ( -1.548 4.951 2.042) 5.575 6.746 ( 4.070 4.522 -0.820) 6.139 7.429 ( -1.166 -2.405 -0.759) 2.779 7.503 ( -0.824 -1.133 -5.519) 5.694 ======================= Grid point 230 (43/84) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 7.069 6.600 14.920) 17.780 1.768 ( 5.037 7.735 17.220) 19.538 2.551 ( -12.001 -8.139 4.064) 15.060 2.760 ( -5.224 -5.599 -1.980) 7.909 2.863 ( 8.095 3.666 15.445) 17.819 3.197 ( -0.362 -1.385 6.976) 7.122 4.050 ( -1.546 -0.848 -2.167) 2.794 4.237 ( -0.483 -3.952 -6.553) 7.667 4.558 ( -0.034 -2.773 -5.313) 5.993 4.669 ( -2.639 3.652 0.196) 4.510 4.803 ( 2.590 1.470 -2.784) 4.077 5.052 ( -1.874 -1.995 2.841) 3.945 5.232 ( 1.658 0.612 -11.882) 12.013 5.348 ( 1.660 1.413 -7.274) 7.594 5.494 ( -0.384 1.428 -0.477) 1.553 5.706 ( 5.654 -1.656 -1.650) 6.118 5.845 ( -6.513 -2.213 2.323) 7.261 6.003 ( -10.112 -0.814 0.030) 10.145 6.188 ( 3.531 -1.244 0.866) 3.843 6.566 ( 5.075 1.672 0.284) 5.350 6.709 ( 0.840 2.366 -0.779) 2.629 6.838 ( 2.410 2.824 -4.048) 5.493 7.377 ( -2.303 -1.718 0.949) 3.026 7.472 ( -0.877 -1.898 -4.836) 5.269 ======================= Grid point 231 (44/84) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 8.807 6.851 10.203) 15.120 1.933 ( 5.277 8.658 12.300) 15.941 2.218 ( -15.980 -7.655 4.371) 18.250 2.652 ( -1.112 -4.215 -1.628) 4.653 3.002 ( 4.572 0.669 11.048) 11.975 3.163 ( -0.279 -3.147 10.254) 10.730 4.036 ( 1.948 -2.383 -8.151) 8.712 4.207 ( -2.847 1.554 -4.547) 5.585 4.525 ( 0.879 -3.566 -1.743) 4.065 4.662 ( -1.512 2.862 -2.594) 4.148 4.886 ( 4.309 -0.060 0.970) 4.417 4.971 ( -3.078 -2.751 5.060) 6.530 5.288 ( 2.029 3.077 -13.668) 14.156 5.359 ( 0.436 1.644 0.218) 1.715 5.535 ( -0.993 1.693 -0.638) 2.064 5.668 ( 0.370 -9.539 0.437) 9.556 5.798 ( -8.769 5.188 -3.792) 10.871 5.893 ( 1.529 4.392 0.477) 4.675 6.237 ( 5.040 -4.579 0.913) 6.871 6.588 ( -5.367 4.335 0.930) 6.961 6.786 ( 6.179 -0.798 -3.641) 7.216 6.876 ( 0.551 -0.278 -4.776) 4.815 7.327 ( -2.406 0.319 0.434) 2.466 7.447 ( 0.429 -1.873 -3.283) 3.804 ======================= Grid point 232 (45/84) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -10.873 -6.786 12.471) 17.882 1.850 ( -8.174 2.463 8.961) 12.376 2.252 ( 13.567 10.301 5.141) 17.794 2.656 ( 4.427 -1.155 -1.864) 4.940 2.988 ( -3.545 -4.163 12.797) 13.916 3.168 ( 2.917 -1.205 9.080) 9.613 4.067 ( 4.122 -3.131 -8.007) 9.534 4.166 ( -3.368 2.982 -5.398) 7.027 4.531 ( 2.598 -2.128 -1.583) 3.713 4.668 ( -1.373 3.195 -2.368) 4.207 4.831 ( -3.048 -4.006 4.026) 6.445 5.026 ( 5.218 1.235 1.007) 5.456 5.339 ( 1.536 0.348 -12.386) 12.486 5.420 ( 1.466 7.032 -0.566) 7.205 5.484 ( -2.339 -2.690 4.339) 5.616 5.529 ( -7.688 -4.737 -7.493) 11.734 5.779 ( 3.068 0.299 1.294) 3.343 6.007 ( 1.495 10.194 0.268) 10.306 6.263 ( 5.585 -8.834 0.622) 10.470 6.504 ( -8.120 3.253 -1.424) 8.863 6.850 ( 0.861 -2.172 -1.990) 3.069 6.855 ( -0.770 -0.924 -4.695) 4.847 7.317 ( 0.376 1.742 -0.087) 1.784 7.453 ( 1.703 -0.933 -2.978) 3.555 ======================= Grid point 233 (46/84) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -9.929 -3.731 15.132) 18.480 1.749 ( -7.981 0.922 16.872) 18.687 2.579 ( 14.016 5.773 1.725) 15.256 2.745 ( 3.575 0.744 2.360) 4.348 2.857 ( -4.665 -4.014 14.158) 15.438 3.199 ( 1.199 -0.487 6.465) 6.593 4.074 ( -0.057 -0.477 -0.007) 0.480 4.208 ( 5.779 0.196 -9.933) 11.494 4.548 ( 0.727 -0.570 -4.592) 4.684 4.689 ( 0.152 3.630 2.589) 4.461 4.766 ( -2.673 -0.483 -3.243) 4.230 5.094 ( 2.956 -1.244 -0.741) 3.292 5.306 ( -6.128 -8.705 -9.078) 13.991 5.341 ( -2.165 -0.249 -10.111) 10.343 5.506 ( 3.933 -0.486 2.259) 4.562 5.527 ( -0.565 10.816 -2.860) 11.202 5.867 ( 7.163 0.397 3.830) 8.132 6.100 ( -1.902 5.459 1.461) 5.963 6.251 ( 5.665 -11.286 -0.871) 12.658 6.420 ( -5.967 6.381 -1.271) 8.828 6.783 ( -2.858 -4.025 -0.357) 4.949 6.826 ( -4.102 0.533 -3.306) 5.295 7.368 ( 3.028 1.608 0.183) 3.433 7.478 ( 1.860 -0.457 -4.279) 4.689 ======================= Grid point 238 (47/84) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 5.794 12.679 10.312) 17.339 1.913 ( 6.353 6.027 12.449) 15.221 2.354 ( -8.604 -11.534 3.650) 14.845 2.638 ( -3.534 -6.106 -5.286) 8.816 2.942 ( 3.376 4.272 15.950) 16.853 3.149 ( -2.227 -3.371 9.682) 10.491 4.018 ( -2.699 -2.436 -9.459) 10.133 4.223 ( 3.577 2.632 -3.601) 5.718 4.497 ( -2.750 -3.793 -3.734) 5.991 4.709 ( -0.062 1.481 1.454) 2.076 4.808 ( 2.461 -1.020 -1.291) 2.960 5.005 ( -3.521 -1.791 3.159) 5.058 5.338 ( -0.376 3.715 -6.149) 7.193 5.369 ( -0.831 4.821 -4.847) 6.887 5.540 ( 4.042 3.723 -3.368) 6.445 5.563 ( 1.610 -8.208 2.578) 8.753 5.827 ( 4.453 -2.398 0.375) 5.072 6.022 ( -12.755 -1.301 -1.299) 12.886 6.177 ( 2.584 1.525 -1.244) 3.248 6.587 ( 7.702 2.159 -2.611) 8.414 6.772 ( -3.545 2.682 -0.350) 4.459 6.861 ( 0.529 -0.603 -4.765) 4.832 7.349 ( 0.382 -0.791 0.467) 0.995 7.433 ( -1.696 -1.920 -3.053) 3.985 ======================= Grid point 239 (48/84) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -1.053 6.989 10.185) 12.397 2.001 ( -4.606 -2.096 5.274) 7.309 2.162 ( 2.262 1.340 7.950) 8.373 2.567 ( 2.006 -3.502 -7.003) 8.083 3.010 ( -1.142 1.039 13.725) 13.812 3.091 ( 2.378 -3.512 12.632) 13.325 3.985 ( 1.418 -1.885 -12.160) 12.387 4.283 ( -3.956 5.266 -3.201) 7.323 4.435 ( 3.587 -5.253 -2.486) 6.830 4.722 ( -1.421 3.336 -0.736) 3.700 4.808 ( 1.113 -4.352 1.381) 4.700 4.975 ( 0.802 0.284 3.646) 3.744 5.363 ( -2.177 3.446 -3.416) 5.318 5.427 ( 3.387 3.764 -0.595) 5.098 5.481 ( -1.303 -6.247 1.919) 6.664 5.617 ( -2.251 3.212 -6.783) 7.836 5.815 ( -5.701 0.801 -0.806) 5.813 5.939 ( 7.997 -3.401 -0.534) 8.706 6.207 ( -1.073 1.510 -2.935) 3.470 6.653 ( -5.143 3.259 -1.644) 6.307 6.767 ( 4.713 -2.281 -2.310) 5.723 6.852 ( -0.139 -1.036 -4.179) 4.308 7.350 ( -1.492 1.823 -0.348) 2.382 7.406 ( 1.600 -2.173 -1.736) 3.209 ======================= Grid point 292 (49/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 0.000 0.000 19.547) 19.547 1.909 ( 0.000 0.000 19.547) 19.547 2.930 ( 0.000 0.000 25.557) 25.557 2.950 ( 0.000 0.000 -6.057) 6.057 2.950 ( 0.000 0.000 -6.057) 6.057 3.318 ( 0.000 0.000 10.242) 10.242 4.299 ( -0.000 0.000 -7.151) 7.151 4.299 ( -0.000 0.000 -7.151) 7.151 4.387 ( -0.000 0.000 -7.196) 7.196 4.387 ( 0.000 0.000 -7.196) 7.196 4.767 ( -0.000 0.000 17.571) 17.571 5.115 ( -0.000 0.000 -6.700) 6.700 5.115 ( 0.000 -0.000 -6.700) 6.700 5.288 ( 0.000 0.000 -7.554) 7.554 5.288 ( 0.000 -0.000 -7.554) 7.554 5.355 ( 0.000 -0.000 0.015) 0.015 5.833 ( 0.000 0.000 -7.597) 7.597 5.975 ( 0.000 0.000 -9.858) 9.858 6.616 ( 0.000 0.000 6.480) 6.480 6.616 ( -0.000 0.000 6.480) 6.480 6.665 ( 0.000 0.000 4.194) 4.194 6.665 ( -0.000 0.000 4.194) 4.194 7.378 ( 0.000 -0.000 -5.228) 5.228 7.402 ( -0.000 -0.000 -6.564) 6.564 ======================= Grid point 293 (50/84) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -3.010 -1.801 19.969) 20.274 1.939 ( 2.546 1.543 19.021) 19.252 2.885 ( -5.612 -3.291 -5.508) 8.524 2.907 ( -3.525 -1.986 -5.258) 6.635 2.987 ( 4.408 2.515 22.154) 22.728 3.327 ( 0.480 0.292 9.009) 9.026 4.198 ( -6.182 -3.843 -2.692) 7.761 4.256 ( -3.286 -1.522 -6.324) 7.287 4.414 ( 0.652 2.577 -7.323) 7.791 4.433 ( 4.030 -0.127 -8.598) 9.496 4.858 ( 3.964 3.201 13.353) 14.292 5.021 ( -2.550 -4.397 -3.726) 6.302 5.074 ( -2.257 0.904 -5.798) 6.287 5.270 ( -1.202 -0.334 -9.012) 9.098 5.310 ( 0.787 -0.188 -4.785) 4.853 5.463 ( 6.199 4.002 -4.084) 8.433 5.872 ( 3.787 1.797 -6.181) 7.468 6.038 ( 4.059 2.593 -6.698) 8.250 6.478 ( -9.141 -6.123 6.855) 12.963 6.558 ( -3.060 -0.834 5.894) 6.693 6.689 ( -0.556 1.525 2.314) 2.826 6.711 ( 2.928 -0.299 2.197) 3.673 7.389 ( 0.200 0.445 -4.280) 4.308 7.401 ( 0.258 -0.159 -5.837) 5.845 ======================= Grid point 294 (51/84) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -0.490 -0.677 18.446) 18.465 2.018 ( 3.904 2.894 17.501) 18.163 2.701 ( -10.343 -6.204 -4.287) 12.801 2.810 ( -4.565 -2.819 -3.480) 6.395 3.092 ( 4.250 2.265 15.709) 16.431 3.331 ( -0.205 0.219 7.103) 7.110 4.073 ( -3.693 -3.601 -0.943) 5.243 4.172 ( -5.074 -0.700 -5.829) 7.760 4.452 ( -0.105 3.799 -7.240) 8.177 4.489 ( 3.736 -2.968 -9.674) 10.787 4.876 ( -0.481 1.764 9.179) 9.359 4.970 ( 0.350 -1.841 -5.375) 5.692 5.150 ( 2.854 2.164 -5.846) 6.856 5.282 ( 5.232 -0.988 -4.039) 6.682 5.316 ( -0.530 2.801 -0.966) 3.010 5.564 ( 1.464 3.692 -3.213) 5.108 5.962 ( 3.561 -1.563 -1.079) 4.036 6.120 ( 2.761 4.680 -2.952) 6.184 6.232 ( -9.689 -9.692 5.965) 14.946 6.536 ( -1.904 4.241 3.379) 5.747 6.687 ( -0.332 1.164 -1.847) 2.209 6.742 ( 2.605 -2.760 -1.285) 4.007 7.373 ( -2.132 0.218 -3.326) 3.956 7.409 ( 0.676 -0.795 -3.658) 3.803 ======================= Grid point 295 (52/84) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 4.913 1.790 12.509) 13.558 2.114 ( 2.912 4.204 15.287) 16.119 2.437 ( -11.471 -8.229 0.613) 14.130 2.715 ( -3.386 -2.142 -1.450) 4.261 3.155 ( 1.577 0.390 8.270) 8.428 3.331 ( -0.284 0.759 6.279) 6.331 4.011 ( 0.582 -3.717 -2.039) 4.279 4.083 ( -5.606 1.598 -4.465) 7.343 4.476 ( -1.130 3.337 -8.034) 8.772 4.499 ( 1.935 -3.773 -9.197) 10.127 4.939 ( 5.803 0.848 8.619) 10.425 5.001 ( 1.897 3.192 -4.744) 6.025 5.146 ( -3.756 3.002 -11.368) 12.343 5.260 ( 0.165 -9.033 3.424) 9.662 5.475 ( 7.084 7.739 1.320) 10.575 5.613 ( 0.221 4.902 2.088) 5.333 5.918 ( -4.435 -1.977 2.535) 5.478 5.988 ( -6.306 -10.936 4.917) 13.548 6.256 ( 6.940 2.939 -4.868) 8.972 6.526 ( -5.319 5.147 3.647) 8.251 6.719 ( 1.480 1.545 -7.457) 7.758 6.754 ( 3.287 -3.790 -3.219) 5.961 7.331 ( -2.589 0.077 -1.149) 2.834 7.406 ( 0.109 -0.976 -3.176) 3.324 ======================= Grid point 296 (53/84) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 206 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 0.000 0.000 6.126) 6.126 2.199 ( 0.000 -0.000 14.185) 14.185 2.221 ( 0.000 0.000 6.196) 6.196 2.672 ( 0.000 0.000 -0.349) 0.349 3.167 ( 0.000 0.000 4.813) 4.813 3.333 ( 0.000 0.000 6.050) 6.050 4.011 ( 0.000 0.000 -4.658) 4.658 4.030 ( 0.000 -0.000 -1.489) 1.489 4.482 ( 0.000 0.000 -8.678) 8.678 4.495 ( 0.000 -0.000 -8.595) 8.595 5.015 ( 0.000 0.000 -1.080) 1.080 5.058 ( 0.000 -0.000 -0.327) 0.327 5.146 ( 0.000 0.000 0.478) 0.478 5.156 ( 0.000 -0.000 -1.662) 1.662 5.595 ( 0.000 0.000 5.851) 5.851 5.667 ( 0.000 0.000 1.984) 1.984 5.828 ( 0.000 0.000 3.547) 3.547 5.872 ( 0.000 0.000 1.024) 1.024 6.350 ( 0.000 0.000 -5.177) 5.177 6.487 ( 0.000 0.000 4.136) 4.136 6.732 ( 0.000 0.000 -8.969) 8.969 6.776 ( 0.000 0.000 -3.950) 3.950 7.305 ( 0.000 0.000 -0.087) 0.087 7.401 ( 0.000 0.000 -3.104) 3.104 ======================= Grid point 302 (54/84) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( -1.234 -1.661 19.481) 19.590 1.993 ( 2.544 3.707 17.762) 18.322 2.774 ( -4.811 -8.160 -5.136) 10.776 2.827 ( -3.329 -5.539 -4.280) 7.751 3.065 ( 2.600 4.696 18.164) 18.941 3.331 ( 0.116 -0.124 7.588) 7.590 4.115 ( -4.067 -3.869 -0.855) 5.678 4.169 ( -1.371 -6.496 -6.073) 8.998 4.420 ( 0.806 -0.212 -7.542) 7.588 4.522 ( 1.844 6.764 -9.450) 11.766 4.853 ( 0.133 -3.390 6.236) 7.099 5.034 ( -2.941 2.370 -3.539) 5.176 5.119 ( 6.032 5.184 -0.423) 7.965 5.142 ( -2.621 -3.811 -4.262) 6.289 5.445 ( 0.612 6.241 -6.786) 9.240 5.507 ( 4.800 0.415 -3.332) 5.858 5.948 ( 0.506 6.552 -4.276) 7.840 6.073 ( 1.301 -1.810 -0.744) 2.350 6.331 ( -7.219 -6.805 4.510) 10.898 6.514 ( 2.353 -3.602 5.645) 7.098 6.676 ( 0.508 -0.493 -2.764) 2.853 6.751 ( -0.958 2.725 1.035) 3.069 7.383 ( 0.544 -1.610 -4.207) 4.537 7.405 ( -0.853 0.779 -3.653) 3.831 ======================= Grid point 303 (55/84) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 1.741 2.516 15.939) 16.230 2.091 ( 4.259 4.067 15.346) 16.437 2.559 ( -10.897 -7.927 -2.179) 13.650 2.712 ( -2.407 -6.872 -3.022) 7.884 3.141 ( 1.698 2.699 11.941) 12.360 3.332 ( 0.449 -0.442 7.054) 7.083 3.987 ( -3.704 -6.057 -2.850) 7.650 4.127 ( -0.028 -1.701 -4.664) 4.964 4.416 ( 0.621 -3.095 -9.413) 9.928 4.603 ( -2.366 8.967 -8.407) 12.517 4.837 ( 3.758 -2.900 4.214) 6.348 5.033 ( -0.692 2.541 -4.797) 5.472 5.126 ( 2.534 -0.483 2.201) 3.391 5.247 ( 1.861 2.954 -0.534) 3.532 5.475 ( 0.321 5.992 -1.875) 6.287 5.632 ( 5.468 2.683 -4.736) 7.716 5.932 ( -4.973 -2.196 5.073) 7.436 6.019 ( -4.388 -7.297 0.602) 8.536 6.206 ( -0.480 0.903 1.376) 1.714 6.575 ( 6.454 -2.171 1.268) 6.927 6.688 ( -0.456 1.919 -3.707) 4.200 6.734 ( -2.479 1.465 -3.916) 4.861 7.374 ( -0.574 -1.720 -1.599) 2.418 7.385 ( -0.902 -0.094 -3.652) 3.763 ======================= Grid point 304 (56/84) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 4.646 5.778 9.392) 11.966 2.195 ( 1.827 1.794 13.011) 13.260 2.292 ( -9.481 -4.500 3.052) 10.929 2.627 ( 0.619 -6.503 -1.268) 6.655 3.175 ( 0.020 1.910 6.859) 7.120 3.332 ( 0.050 -0.940 7.332) 7.393 3.907 ( 2.007 -6.704 -3.799) 7.963 4.108 ( -2.675 2.147 -4.823) 5.918 4.396 ( 2.169 -4.893 -10.437) 11.729 4.620 ( -4.433 7.942 -5.744) 10.757 4.928 ( 7.227 -0.990 2.660) 7.764 5.033 ( 0.673 -3.590 -6.114) 7.122 5.145 ( -3.463 2.719 8.947) 9.972 5.276 ( -1.064 7.428 -4.881) 8.951 5.580 ( 3.987 3.658 2.629) 6.016 5.689 ( -2.239 -3.092 -0.183) 3.822 5.814 ( -3.940 -1.594 5.084) 6.627 5.896 ( -0.235 -0.794 -0.691) 1.079 6.245 ( 4.126 -3.485 0.065) 5.402 6.597 ( -5.173 1.012 -0.081) 5.272 6.696 ( 2.770 -0.585 -4.886) 5.647 6.754 ( 2.172 1.500 -6.199) 6.737 7.330 ( -2.427 -0.203 -0.564) 2.500 7.386 ( 1.042 -0.835 -3.069) 3.347 ======================= Grid point 305 (57/84) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -8.160 -0.177 7.855) 11.328 2.105 ( 0.288 -1.521 12.772) 12.865 2.357 ( 6.757 6.457 4.855) 10.532 2.626 ( 5.543 -4.281 -1.330) 7.129 3.184 ( -1.254 1.532 7.640) 7.893 3.317 ( 0.043 -1.333 6.352) 6.490 3.925 ( 6.855 -5.259 -4.714) 9.842 4.082 ( -3.143 3.195 -3.284) 5.557 4.399 ( 3.061 -3.870 -10.359) 11.474 4.625 ( -3.935 7.766 -5.704) 10.408 4.954 ( -1.601 -8.891 5.072) 10.360 5.006 ( 1.377 -0.739 -3.450) 3.788 5.121 ( -2.747 5.117 -3.277) 6.668 5.363 ( 0.077 10.405 -0.821) 10.438 5.515 ( -6.313 -8.771 3.075) 11.235 5.620 ( -3.581 0.057 5.763) 6.785 5.814 ( 5.827 -0.192 1.867) 6.122 6.009 ( 5.781 8.081 -0.849) 9.972 6.241 ( 1.599 -8.951 -2.240) 9.365 6.500 ( -5.408 0.902 1.695) 5.739 6.724 ( 0.089 0.058 -7.757) 7.758 6.794 ( 1.045 0.127 -3.239) 3.406 7.310 ( 0.022 0.731 -0.929) 1.183 7.400 ( 1.121 -0.300 -2.690) 2.930 ======================= Grid point 306 (58/84) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -3.671 -0.952 15.786) 16.235 2.069 ( -3.985 -0.134 15.265) 15.777 2.573 ( 10.852 4.671 -2.131) 12.005 2.713 ( 7.469 -1.616 -2.908) 8.176 3.148 ( -3.613 -0.514 12.799) 13.309 3.320 ( 0.804 0.085 6.105) 6.158 4.023 ( 9.007 -3.209 -5.122) 10.847 4.079 ( -0.400 3.227 -2.012) 3.823 4.415 ( 1.686 -1.678 -8.807) 9.123 4.620 ( -5.591 5.477 -9.149) 12.040 4.844 ( -0.731 -5.808 6.798) 8.971 5.010 ( -0.344 2.244 -4.683) 5.204 5.127 ( -0.231 0.405 -6.432) 6.449 5.301 ( -7.970 -7.563 4.139) 11.741 5.467 ( -1.658 9.932 -1.887) 10.245 5.546 ( -3.108 -2.348 -0.304) 3.907 5.952 ( 8.461 1.714 3.932) 9.486 6.109 ( -5.448 -6.803 -1.844) 8.909 6.197 ( 6.960 3.805 -1.239) 8.029 6.465 ( 0.081 0.963 4.840) 4.936 6.699 ( -2.188 -0.478 -7.101) 7.446 6.790 ( -0.912 -0.831 -1.056) 1.624 7.341 ( 1.946 1.364 -2.547) 3.484 7.412 ( 0.587 -0.588 -2.772) 2.894 ======================= Grid point 311 (59/84) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 3.143 8.308 11.595) 14.606 2.149 ( 4.825 0.787 11.232) 12.250 2.405 ( -8.130 -7.433 1.414) 11.106 2.567 ( -3.100 -6.926 -2.035) 7.856 3.197 ( 0.795 2.889 10.139) 10.573 3.310 ( 0.334 -1.571 7.241) 7.417 3.859 ( -4.153 -5.798 -5.109) 8.774 4.136 ( 2.613 2.068 -5.315) 6.273 4.348 ( -2.592 -3.704 -11.047) 11.936 4.764 ( 3.149 5.264 -7.279) 9.519 4.798 ( -0.434 0.719 6.512) 6.566 5.006 ( -0.980 -2.889 -2.475) 3.928 5.213 ( 4.795 4.938 0.625) 6.912 5.337 ( -3.026 6.962 1.857) 7.815 5.534 ( 4.343 -1.684 1.224) 4.816 5.646 ( 4.180 1.591 0.794) 4.542 5.832 ( -0.498 -5.444 0.577) 5.498 5.986 ( -12.103 -1.061 -1.597) 12.254 6.178 ( 2.091 -2.089 1.382) 3.263 6.548 ( 6.136 1.403 -0.479) 6.312 6.735 ( 1.199 0.414 -7.357) 7.466 6.753 ( -4.355 0.944 -1.543) 4.716 7.337 ( 1.170 -1.290 -1.783) 2.492 7.383 ( -1.766 -0.490 -2.241) 2.895 ======================= Grid point 312 (60/84) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 2.931 8.995 7.735) 12.220 2.134 ( -9.884 -4.086 8.343) 13.564 2.285 ( 5.664 -1.528 4.456) 7.367 2.498 ( 2.106 -4.671 -0.175) 5.127 3.228 ( -1.156 3.047 8.778) 9.364 3.295 ( 0.662 -2.441 8.501) 8.869 3.795 ( 2.315 -3.598 -5.746) 7.164 4.174 ( -2.976 4.175 -7.452) 9.045 4.297 ( 3.165 -4.920 -10.866) 12.341 4.767 ( -4.036 7.057 1.364) 8.243 4.891 ( 2.546 -4.162 7.844) 9.237 4.939 ( 1.622 -2.998 -9.093) 9.711 5.273 ( -5.818 7.662 2.034) 9.833 5.415 ( 4.593 5.678 -0.031) 7.303 5.503 ( -2.527 -9.185 2.959) 9.976 5.697 ( -1.073 5.810 4.141) 7.215 5.793 ( -5.845 -2.163 -0.580) 6.259 5.893 ( 9.086 -2.563 -4.341) 10.391 6.175 ( 0.070 -1.749 0.714) 1.890 6.613 ( -4.278 1.916 -1.667) 4.975 6.698 ( 2.734 -0.755 -3.736) 4.691 6.763 ( 0.737 -0.358 -4.801) 4.871 7.334 ( -1.371 0.849 -1.436) 2.160 7.369 ( 1.358 -1.092 -2.218) 2.821 ======================= Grid point 365 (61/84) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 0.000 0.000 16.549) 16.549 2.263 ( 0.000 0.000 16.549) 16.549 2.792 ( 0.000 -0.000 -10.058) 10.058 2.792 ( 0.000 0.000 -10.058) 10.058 3.330 ( 0.000 0.000 14.787) 14.787 3.479 ( -0.000 0.000 5.462) 5.462 4.208 ( 0.000 0.000 -2.068) 2.068 4.208 ( 0.000 -0.000 -2.068) 2.068 4.274 ( 0.000 0.000 -4.479) 4.479 4.274 ( -0.000 0.000 -4.479) 4.479 5.024 ( 0.000 0.000 -2.135) 2.135 5.024 ( 0.000 0.000 -2.135) 2.135 5.071 ( -0.000 0.000 12.928) 12.928 5.142 ( 0.000 0.000 -6.893) 6.893 5.142 ( 0.000 0.000 -6.893) 6.893 5.345 ( 0.000 -0.000 -1.693) 1.693 5.718 ( -0.000 -0.000 -3.461) 3.461 5.806 ( -0.000 -0.000 -7.015) 7.015 6.713 ( 0.000 0.000 3.427) 3.427 6.713 ( 0.000 0.000 3.427) 3.427 6.730 ( -0.000 0.000 2.307) 2.307 6.730 ( 0.000 0.000 2.307) 2.307 7.283 ( -0.000 0.000 -4.024) 4.024 7.287 ( 0.000 0.000 -4.594) 4.594 ======================= Grid point 366 (62/84) ======================= q-point: ( 0.12 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( -3.108 -1.848 16.387) 16.781 2.281 ( 1.510 0.936 15.814) 15.913 2.731 ( -5.124 -2.936 -9.622) 11.290 2.767 ( -2.046 -1.220 -8.923) 9.236 3.343 ( 0.903 0.496 13.334) 13.374 3.474 ( -0.501 -0.254 5.202) 5.232 4.162 ( -3.752 -2.014 -0.622) 4.303 4.174 ( -2.689 -1.591 -1.627) 3.522 4.281 ( 0.645 -0.357 -6.527) 6.569 4.287 ( 0.609 0.941 -5.776) 5.884 4.963 ( -3.004 -3.479 -1.570) 4.857 5.002 ( -2.107 1.055 0.555) 2.421 5.071 ( -1.847 -0.678 -2.045) 2.838 5.158 ( 4.387 1.559 2.674) 5.369 5.205 ( 4.661 2.591 -3.059) 6.148 5.406 ( 4.075 2.571 -2.416) 5.390 5.786 ( 5.735 3.190 -1.943) 6.844 5.907 ( 7.254 4.274 -6.284) 10.506 6.591 ( -9.032 -5.052 4.568) 11.313 6.650 ( -3.817 -3.633 2.916) 6.022 6.718 ( -3.881 2.848 0.871) 4.892 6.740 ( 1.569 -2.941 0.765) 3.420 7.299 ( 0.733 0.697 -3.587) 3.727 7.312 ( 2.058 0.939 -3.568) 4.224 ======================= Grid point 367 (63/84) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -3.015 -2.051 15.034) 15.470 2.324 ( 1.673 1.564 13.444) 13.638 2.582 ( -7.388 -4.385 -7.433) 11.360 2.708 ( -2.792 -1.882 -6.683) 7.483 3.350 ( -0.419 -0.828 10.351) 10.392 3.458 ( -1.075 0.166 4.979) 5.096 4.064 ( -4.967 -1.845 -0.127) 5.300 4.104 ( -2.884 -2.115 -0.698) 3.644 4.282 ( 1.600 -3.232 -9.986) 10.617 4.302 ( -0.993 2.621 -7.643) 8.141 4.890 ( -0.949 -3.392 -2.155) 4.129 4.994 ( -3.680 3.480 -5.784) 7.688 5.062 ( 3.227 1.808 6.643) 7.604 5.281 ( 7.723 0.365 -0.279) 7.737 5.341 ( 7.037 4.561 3.998) 9.290 5.497 ( 3.317 3.332 -3.265) 5.724 5.936 ( 6.507 2.723 -0.290) 7.060 6.053 ( 3.817 2.940 -3.875) 6.182 6.353 ( -10.677 -6.734 5.902) 13.934 6.554 ( -2.844 -1.617 -2.866) 4.349 6.666 ( -5.022 2.375 1.313) 5.708 6.728 ( 1.250 -4.154 -0.554) 4.373 7.312 ( -0.347 0.874 -2.086) 2.288 7.345 ( 1.073 -0.253 -3.014) 3.209 ======================= Grid point 368 (64/84) ======================= q-point: ( 0.38 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( -0.530 -0.887 11.592) 11.638 2.342 ( -2.454 0.847 5.878) 6.426 2.440 ( -2.894 -3.082 1.380) 4.447 2.649 ( -1.818 -1.525 -5.031) 5.563 3.314 ( -1.573 -1.941 8.515) 8.874 3.445 ( -1.088 0.901 4.847) 5.048 3.981 ( -2.851 -0.760 -1.085) 3.144 4.048 ( -1.470 -1.391 -0.061) 2.025 4.280 ( 3.266 -5.353 -10.827) 12.512 4.302 ( -3.104 4.392 -8.909) 10.407 4.870 ( 1.523 -1.968 -4.127) 4.819 4.949 ( -4.131 2.115 -7.946) 9.202 5.193 ( 6.382 5.127 12.778) 15.175 5.381 ( 3.836 -2.525 7.318) 8.639 5.517 ( 7.713 5.629 1.940) 9.744 5.606 ( 5.661 4.528 -3.756) 8.165 5.943 ( -6.463 -2.673 0.168) 6.996 6.022 ( -6.636 -7.158 -2.416) 10.055 6.239 ( 2.575 2.991 4.868) 6.267 6.548 ( 1.163 0.856 -8.552) 8.673 6.601 ( -4.342 1.274 3.267) 5.581 6.710 ( 1.185 -3.209 -1.943) 3.934 7.305 ( -1.224 0.654 -1.016) 1.720 7.346 ( 0.126 -0.982 -2.823) 2.992 ======================= Grid point 369 (65/84) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 0.000 0.000 8.610) 8.610 2.296 ( 0.000 0.000 1.148) 1.148 2.420 ( 0.000 -0.000 7.900) 7.900 2.625 ( 0.000 0.000 -4.457) 4.457 3.286 ( 0.000 0.000 8.227) 8.227 3.440 ( 0.000 0.000 4.737) 4.737 3.954 ( 0.000 0.000 -1.606) 1.606 4.029 ( 0.000 0.000 0.005) 0.005 4.288 ( -0.000 0.000 -9.842) 9.842 4.289 ( 0.000 -0.000 -10.015) 10.015 4.886 ( 0.000 -0.000 -6.184) 6.184 4.913 ( -0.000 0.000 -6.891) 6.891 5.313 ( 0.000 -0.000 12.130) 12.130 5.366 ( 0.000 0.000 13.274) 13.274 5.691 ( -0.000 -0.000 3.624) 3.624 5.697 ( 0.000 0.000 0.167) 0.167 5.825 ( 0.000 -0.000 -5.651) 5.651 5.854 ( 0.000 0.000 -3.097) 3.097 6.305 ( 0.000 0.000 2.492) 2.492 6.542 ( 0.000 0.000 -2.788) 2.788 6.585 ( 0.000 -0.000 -1.431) 1.431 6.707 ( 0.000 0.000 -3.352) 3.352 7.295 ( 0.000 0.000 -0.554) 0.554 7.341 ( 0.000 0.000 -2.841) 2.841 ======================= Grid point 375 (66/84) ======================= q-point: ( 0.12 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -2.042 -3.133 15.635) 16.076 2.309 ( 1.326 1.643 14.274) 14.430 2.635 ( -3.771 -6.531 -8.665) 11.487 2.716 ( -2.358 -3.725 -6.983) 8.258 3.355 ( -0.037 0.542 11.159) 11.172 3.463 ( -0.063 -0.916 5.111) 5.192 4.091 ( -2.384 -6.064 -0.636) 6.547 4.113 ( -2.365 -2.960 0.290) 3.800 4.264 ( -1.983 -1.415 -8.032) 8.393 4.323 ( 1.861 2.425 -10.064) 10.518 4.908 ( -3.256 -0.837 1.046) 3.521 5.005 ( 3.955 -3.049 -0.958) 5.085 5.053 ( 0.710 2.203 -0.682) 2.413 5.231 ( 1.230 6.534 2.750) 7.195 5.316 ( 3.461 7.231 -2.371) 8.360 5.463 ( 2.719 2.553 -1.644) 4.076 5.896 ( 3.552 7.429 -0.476) 8.248 6.021 ( 3.429 4.978 -4.147) 7.330 6.425 ( -6.270 -9.997 4.722) 12.710 6.598 ( -4.435 -3.669 -2.980) 6.482 6.634 ( 1.920 -5.088 4.109) 6.816 6.756 ( -1.709 0.825 -0.742) 2.038 7.309 ( 0.776 -0.016 -2.476) 2.595 7.340 ( 0.202 1.460 -3.108) 3.440 ======================= Grid point 376 (67/84) ======================= q-point: ( 0.25 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( -1.583 -0.511 13.229) 13.333 2.353 ( 2.038 0.985 10.909) 11.141 2.488 ( -6.481 -4.888 -5.099) 9.586 2.633 ( -1.486 -5.449 -4.868) 7.456 3.339 ( -2.000 0.221 8.896) 9.121 3.463 ( 0.343 -0.074 5.208) 5.220 3.984 ( -2.317 -6.473 3.143) 7.559 4.054 ( -1.629 -1.970 -2.711) 3.726 4.202 ( -0.768 -4.869 -10.943) 12.002 4.375 ( -0.123 4.570 -13.417) 14.174 4.877 ( -1.244 2.063 1.886) 3.059 5.041 ( 0.363 1.862 -0.815) 2.065 5.143 ( 4.436 5.557 3.612) 7.975 5.311 ( 2.475 3.370 3.280) 5.314 5.454 ( 5.140 6.306 0.513) 8.152 5.549 ( 5.050 1.537 -3.353) 6.254 5.985 ( -0.939 0.947 0.476) 1.417 6.030 ( -3.071 -6.654 0.170) 7.331 6.261 ( -2.809 -1.374 4.673) 5.623 6.543 ( 0.195 0.069 -8.361) 8.364 6.623 ( 2.265 -3.535 3.091) 5.214 6.711 ( -4.206 0.935 -0.762) 4.375 7.320 ( 0.956 -0.766 -2.116) 2.446 7.338 ( -1.293 0.111 -2.266) 2.611 ======================= Grid point 377 (68/84) ======================= q-point: ( 0.38 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -0.093 2.696 9.277) 9.661 2.331 ( -5.254 -2.224 0.472) 5.725 2.404 ( 1.872 -0.642 7.566) 7.821 2.577 ( 1.480 -5.442 -4.006) 6.918 3.314 ( -1.742 2.160 8.232) 8.687 3.458 ( -1.145 0.129 5.105) 5.234 3.908 ( 0.896 -5.801 3.660) 6.917 4.023 ( -0.225 -0.986 -3.845) 3.976 4.165 ( 2.956 -6.243 -11.177) 13.139 4.402 ( -2.613 5.635 -14.782) 16.034 4.889 ( -0.989 3.518 -0.312) 3.667 5.041 ( -5.010 6.453 -2.291) 8.485 5.267 ( 3.903 1.398 7.446) 8.523 5.371 ( 1.445 2.724 11.892) 12.286 5.611 ( 7.437 3.926 -0.549) 8.428 5.665 ( 5.888 0.371 -3.045) 6.639 5.840 ( -5.301 -7.482 -2.312) 9.457 5.889 ( -6.377 -5.205 -0.821) 8.273 6.284 ( 2.033 0.487 4.966) 5.388 6.552 ( -0.127 0.417 -5.643) 5.659 6.630 ( -3.697 1.238 -0.336) 3.913 6.676 ( 2.796 -0.102 -2.072) 3.481 7.308 ( -1.512 -0.555 -1.270) 2.051 7.329 ( 0.867 -0.369 -2.490) 2.663 ======================= Grid point 378 (69/84) ======================= q-point: (-0.50 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( -2.054 2.148 8.735) 9.227 2.291 ( 2.357 0.230 5.223) 5.735 2.428 ( 1.306 0.567 2.725) 3.074 2.582 ( 4.419 -3.941 -3.550) 6.903 3.330 ( -0.136 3.775 8.019) 8.864 3.435 ( -0.811 -0.486 5.636) 5.715 3.904 ( 3.989 -3.650 2.105) 5.802 4.027 ( 1.307 -0.273 -2.729) 3.038 4.178 ( 5.204 -5.493 -10.256) 12.745 4.399 ( -4.039 5.250 -15.326) 16.696 4.904 ( -0.855 2.468 -1.146) 2.852 5.010 ( -6.166 7.048 -2.066) 9.590 5.237 ( -4.144 -3.972 10.829) 12.256 5.440 ( 0.865 4.816 7.930) 9.318 5.577 ( -6.571 -7.816 1.769) 10.363 5.671 ( -7.009 -4.455 -1.602) 8.458 5.814 ( 9.785 1.118 -1.442) 9.954 5.932 ( 9.819 3.393 -6.157) 12.076 6.270 ( -2.659 -2.249 5.805) 6.769 6.558 ( 0.003 1.423 0.958) 1.716 6.574 ( -2.641 -0.615 -4.612) 5.350 6.727 ( 1.802 1.001 -3.677) 4.215 7.290 ( -0.070 -0.112 -0.626) 0.640 7.344 ( 0.940 0.054 -2.874) 3.025 ======================= Grid point 379 (70/84) ======================= q-point: (-0.38 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 0.879 0.688 13.089) 13.136 2.330 ( 0.028 0.278 10.891) 10.895 2.500 ( 5.972 2.254 -5.222) 8.247 2.639 ( 5.344 -1.802 -4.780) 7.393 3.357 ( 0.030 1.009 8.879) 8.936 3.438 ( 0.969 0.874 5.498) 5.651 3.972 ( 6.336 -0.455 0.535) 6.375 4.060 ( 2.689 -0.039 -0.550) 2.744 4.223 ( 4.870 -3.360 -9.406) 11.112 4.369 ( -4.188 3.115 -14.492) 15.403 4.908 ( 0.020 -0.058 0.792) 0.795 4.981 ( -3.495 4.526 -0.842) 5.780 5.121 ( -5.470 -0.654 5.770) 7.978 5.388 ( -7.251 -5.861 0.845) 9.362 5.451 ( -5.939 2.456 1.200) 6.538 5.514 ( -3.779 -3.502 -1.345) 5.325 5.983 ( 4.343 1.645 -0.173) 4.648 6.054 ( 0.458 -2.899 -2.597) 3.919 6.250 ( 5.018 3.018 5.515) 8.044 6.536 ( -0.180 0.167 -6.418) 6.423 6.583 ( 2.036 -0.133 3.980) 4.473 6.755 ( 0.773 0.294 -2.684) 2.808 7.300 ( 0.660 0.439 -1.120) 1.372 7.355 ( 0.172 -0.232 -2.989) 3.003 ======================= Grid point 384 (71/84) ======================= q-point: ( 0.25 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 0.924 3.313 9.751) 10.340 2.337 ( 2.865 -3.348 7.466) 8.669 2.410 ( -5.425 -2.551 -1.152) 6.104 2.525 ( -2.634 -4.553 -2.863) 5.988 3.365 ( -0.611 2.131 7.914) 8.218 3.447 ( 1.622 -1.324 6.240) 6.582 3.862 ( -2.777 -5.043 5.855) 8.211 4.024 ( -0.773 -1.109 -5.605) 5.766 4.108 ( -3.164 -4.196 -11.922) 13.029 4.458 ( 1.990 3.295 -19.675) 20.048 4.942 ( 1.389 3.626 8.085) 8.969 5.079 ( 2.320 1.817 6.960) 7.559 5.254 ( 7.309 5.327 0.725) 9.073 5.408 ( -4.437 6.477 3.240) 8.493 5.551 ( 5.943 -1.336 -0.849) 6.150 5.586 ( 1.129 7.215 -2.651) 7.769 5.838 ( -4.662 -9.867 -0.049) 10.913 5.944 ( -6.193 -6.899 -3.773) 10.010 6.258 ( 1.509 0.835 7.062) 7.269 6.558 ( 0.718 2.163 -2.370) 3.288 6.607 ( 3.757 0.506 -2.276) 4.422 6.713 ( -3.596 -0.871 -2.510) 4.471 7.300 ( 0.850 -0.737 -1.355) 1.761 7.336 ( -1.338 -0.542 -2.514) 2.899 ======================= Grid point 385 (72/84) ======================= q-point: ( 0.38 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -1.570 5.577 5.889) 8.261 2.285 ( -3.039 -1.397 5.871) 6.757 2.367 ( 4.873 -4.310 3.818) 7.543 2.483 ( 1.261 -2.427 -2.902) 3.988 3.383 ( -1.192 3.885 7.648) 8.661 3.443 ( -0.351 -1.621 6.616) 6.820 3.809 ( 1.954 -3.318 7.588) 8.509 4.013 ( -0.093 0.200 -8.200) 8.203 4.060 ( 2.419 -3.805 -11.757) 12.592 4.491 ( -1.578 2.704 -21.586) 21.812 4.983 ( -2.980 5.421 8.759) 10.723 5.099 ( 1.155 -2.388 11.909) 12.200 5.335 ( -7.274 7.685 -1.171) 10.646 5.464 ( 3.967 5.332 7.039) 9.681 5.559 ( -0.972 -9.586 0.342) 9.641 5.681 ( 5.025 2.986 -2.539) 6.373 5.732 ( -3.402 -5.222 -6.054) 8.688 5.804 ( 3.396 -2.004 -4.954) 6.332 6.274 ( 0.074 -0.585 8.747) 8.767 6.596 ( -0.442 3.689 -1.924) 4.184 6.630 ( -4.381 -0.999 -2.782) 5.285 6.676 ( 3.882 -0.927 -3.037) 5.015 7.301 ( -0.847 0.198 -1.529) 1.760 7.322 ( 1.008 -0.630 -2.354) 2.638 ======================= Grid point 438 (73/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( -0.000 -0.000 -13.574) 13.574 2.559 ( 0.000 0.000 -13.574) 13.574 2.559 ( -0.000 -0.000 13.574) 13.574 2.559 ( 0.000 -0.000 13.574) 13.574 3.506 ( 0.000 -0.000 -3.346) 3.346 3.506 ( -0.000 0.000 3.346) 3.346 4.210 ( 0.000 0.000 -1.931) 1.931 4.210 ( 0.000 0.000 -1.931) 1.931 4.210 ( 0.000 0.000 1.931) 1.931 4.210 ( 0.000 0.000 1.931) 1.931 5.037 ( 0.000 0.000 -3.320) 3.320 5.037 ( 0.000 0.000 -3.320) 3.320 5.037 ( -0.000 0.000 3.320) 3.320 5.037 ( -0.000 0.000 3.320) 3.320 5.265 ( -0.000 -0.000 -6.824) 6.824 5.265 ( 0.000 0.000 6.824) 6.824 5.710 ( 0.000 0.000 -2.516) 2.516 5.710 ( 0.000 -0.000 2.516) 2.516 6.750 ( 0.000 0.000 -0.381) 0.381 6.750 ( 0.000 -0.000 -0.381) 0.381 6.750 ( -0.000 0.000 0.381) 0.381 6.750 ( 0.000 0.000 0.381) 0.381 7.239 ( 0.000 -0.000 -0.005) 0.005 7.239 ( -0.000 0.000 0.005) 0.005 ======================= Grid point 440 (74/84) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( -3.995 -2.336 -12.828) 13.637 2.510 ( -3.995 -2.336 12.828) 13.637 2.558 ( -0.097 -0.026 -12.318) 12.319 2.558 ( -0.097 -0.026 12.318) 12.319 3.502 ( -0.377 -0.220 -2.948) 2.980 3.502 ( -0.377 -0.220 2.948) 2.980 4.178 ( -3.100 -1.514 -2.078) 4.027 4.178 ( -3.100 -1.514 2.078) 4.027 4.200 ( -0.496 -0.580 -2.175) 2.305 4.200 ( -0.496 -0.580 2.175) 2.305 4.974 ( -4.079 -2.199 -2.716) 5.371 4.974 ( -4.079 -2.199 2.716) 5.371 5.072 ( 3.553 1.912 -4.723) 6.212 5.072 ( 3.553 1.912 4.723) 6.212 5.328 ( 4.408 2.538 -6.149) 7.980 5.328 ( 4.408 2.538 6.149) 7.980 5.805 ( 7.322 4.236 -3.641) 9.209 5.805 ( 7.322 4.236 3.641) 9.209 6.656 ( -7.512 -4.326 -1.926) 8.880 6.656 ( -7.512 -4.326 1.926) 8.880 6.738 ( -1.016 -0.598 -0.926) 1.499 6.738 ( -1.016 -0.598 0.926) 1.499 7.269 ( 1.937 1.119 -0.518) 2.297 7.269 ( 1.937 1.119 0.518) 2.297 ======================= Grid point 442 (75/84) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -5.241 -3.168 -10.601) 12.243 2.399 ( -5.241 -3.168 10.601) 12.243 2.552 ( -0.550 -0.158 -9.181) 9.199 2.552 ( -0.550 -0.158 9.181) 9.199 3.486 ( -0.995 -0.608 -2.916) 3.140 3.486 ( -0.995 -0.608 2.916) 3.140 4.087 ( -4.748 -2.168 -2.788) 5.918 4.087 ( -4.748 -2.168 2.788) 5.918 4.189 ( 0.005 -0.758 -2.625) 2.733 4.189 ( 0.005 -0.758 2.625) 2.733 4.895 ( -3.085 -1.158 -2.830) 4.343 4.895 ( -3.085 -1.158 2.830) 4.343 5.206 ( 8.398 4.464 -6.517) 11.530 5.206 ( 8.398 4.464 6.517) 11.530 5.432 ( 4.565 2.482 -3.967) 6.537 5.432 ( 4.565 2.482 3.967) 6.537 5.973 ( 5.694 3.405 -3.676) 7.585 5.973 ( 5.694 3.405 3.676) 7.585 6.463 ( -8.140 -4.636 -5.344) 10.785 6.463 ( -8.140 -4.636 5.344) 10.785 6.706 ( -1.712 -1.060 -1.790) 2.695 6.706 ( -1.712 -1.060 1.790) 2.695 7.302 ( 0.760 0.446 -1.024) 1.351 7.302 ( 0.760 0.446 1.024) 1.351 ======================= Grid point 444 (76/84) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -3.512 -2.205 -7.535) 8.601 2.294 ( -3.512 -2.205 7.535) 8.601 2.538 ( -0.721 -0.209 -5.942) 5.989 2.538 ( -0.721 -0.209 5.942) 5.989 3.461 ( -0.995 -0.629 -4.542) 4.692 3.461 ( -0.995 -0.629 4.542) 4.692 4.001 ( -2.868 -1.280 -3.969) 5.061 4.001 ( -2.868 -1.280 3.969) 5.061 4.185 ( 0.206 -0.516 -1.953) 2.031 4.185 ( 0.206 -0.516 1.953) 2.031 4.848 ( -1.649 -0.327 -2.052) 2.653 4.848 ( -1.649 -0.327 2.052) 2.653 5.426 ( 10.456 6.218 -8.946) 15.101 5.426 ( 10.456 6.218 8.946) 15.101 5.521 ( 3.741 1.248 -1.482) 4.213 5.521 ( 3.741 1.248 1.482) 4.213 5.963 ( -7.436 -3.891 -2.445) 8.741 5.963 ( -7.436 -3.891 2.445) 8.741 6.380 ( 1.138 0.764 -8.248) 8.361 6.380 ( 1.138 0.764 8.248) 8.361 6.664 ( -1.745 -1.147 -2.861) 3.542 6.664 ( -1.745 -1.147 2.861) 3.542 7.305 ( -0.316 -0.170 -1.154) 1.209 7.305 ( -0.316 -0.170 1.154) 1.209 ======================= Grid point 446 (77/84) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 0.000 0.000 -5.799) 5.799 2.252 ( 0.000 0.000 5.799) 5.799 2.530 ( 0.000 0.000 -4.582) 4.582 2.530 ( 0.000 0.000 4.582) 4.582 3.449 ( 0.000 0.000 -5.611) 5.611 3.449 ( 0.000 0.000 5.611) 5.611 3.971 ( 0.000 0.000 -4.419) 4.419 3.971 ( 0.000 0.000 4.419) 4.419 4.184 ( 0.000 0.000 -0.447) 0.447 4.184 ( 0.000 0.000 0.447) 0.447 4.832 ( 0.000 0.000 -0.909) 0.909 4.832 ( 0.000 -0.000 0.909) 0.909 5.540 ( -0.000 0.000 -4.748) 4.748 5.540 ( 0.000 -0.000 4.748) 4.748 5.650 ( 0.000 -0.000 -0.633) 0.633 5.650 ( -0.000 0.000 0.633) 0.633 5.782 ( 0.000 0.000 -3.017) 3.017 5.782 ( -0.000 -0.000 3.017) 3.017 6.414 ( -0.000 0.000 -6.944) 6.944 6.414 ( 0.000 -0.000 6.944) 6.944 6.639 ( 0.000 0.000 -3.503) 3.503 6.639 ( 0.000 0.000 3.503) 3.503 7.299 ( 0.000 0.000 -1.194) 1.194 7.299 ( 0.000 0.000 1.194) 1.194 ======================= Grid point 458 (78/84) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -2.880 -4.780 -11.713) 12.974 2.436 ( -2.880 -4.780 11.713) 12.974 2.549 ( -0.438 -0.985 -10.187) 10.244 2.549 ( -0.438 -0.985 10.187) 10.244 3.494 ( -0.345 -0.560 -2.698) 2.777 3.494 ( -0.345 -0.560 2.698) 2.777 4.131 ( -1.229 -4.354 -4.124) 6.122 4.131 ( -1.229 -4.354 4.124) 6.122 4.165 ( -2.308 -1.557 -4.866) 5.606 4.165 ( -2.308 -1.557 4.866) 5.606 4.948 ( 0.381 -0.461 -3.163) 3.219 4.948 ( 0.381 -0.461 3.163) 3.219 5.129 ( 2.255 4.775 -6.448) 8.335 5.129 ( 2.255 4.775 6.448) 8.335 5.407 ( 2.771 4.944 -4.733) 7.383 5.407 ( 2.771 4.944 4.733) 7.383 5.934 ( 4.301 7.326 -3.922) 9.357 5.934 ( 4.301 7.326 3.922) 9.357 6.514 ( -5.110 -8.929 -4.485) 11.223 6.514 ( -5.110 -8.929 4.485) 11.223 6.717 ( -0.914 -1.497 -3.264) 3.706 6.717 ( -0.914 -1.497 3.264) 3.706 7.296 ( 0.682 1.173 -1.044) 1.712 7.296 ( 0.682 1.173 1.044) 1.712 ======================= Grid point 460 (79/84) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( -3.775 -2.488 -9.479) 10.502 2.339 ( -3.775 -2.488 9.479) 10.502 2.526 ( -0.124 -2.636 -6.438) 6.958 2.526 ( -0.124 -2.636 6.438) 6.958 3.481 ( -0.947 0.228 -4.108) 4.222 3.481 ( -0.947 0.228 4.108) 4.222 4.040 ( -3.873 -3.287 -2.047) 5.477 4.040 ( -3.873 -3.287 2.047) 5.477 4.134 ( 1.295 -3.509 -9.515) 10.224 4.134 ( 1.295 -3.509 9.515) 10.224 4.953 ( -3.807 6.501 -5.401) 9.270 4.953 ( -3.807 6.501 5.401) 9.270 5.270 ( 10.137 2.512 -6.393) 12.245 5.270 ( 10.137 2.512 6.393) 12.245 5.499 ( 2.521 3.925 -2.702) 5.391 5.499 ( 2.521 3.925 2.702) 5.391 6.005 ( -1.923 -2.392 -1.823) 3.570 6.005 ( -1.923 -2.392 1.823) 3.570 6.385 ( -1.355 -1.425 -7.497) 7.750 6.385 ( -1.355 -1.425 7.497) 7.750 6.681 ( -1.535 -1.406 -2.425) 3.196 6.681 ( -1.535 -1.406 2.425) 3.196 7.306 ( -0.068 -0.153 -0.646) 0.668 7.306 ( -0.068 -0.153 0.646) 0.668 ======================= Grid point 462 (80/84) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -2.267 0.616 -6.336) 6.757 2.276 ( -2.267 0.616 6.336) 6.757 2.501 ( 1.012 -3.562 -3.390) 5.020 2.501 ( 1.012 -3.562 3.390) 5.020 3.470 ( -1.220 1.481 -5.242) 5.582 3.470 ( -1.220 1.481 5.242) 5.582 3.967 ( -0.940 -2.546 -1.969) 3.353 3.967 ( -0.940 -2.546 1.969) 3.353 4.130 ( 2.289 -3.655 -10.267) 11.136 4.130 ( 2.289 -3.655 10.267) 11.136 4.946 ( -5.964 9.351 -5.131) 12.220 4.946 ( -5.964 9.351 5.131) 12.220 5.477 ( 9.638 -0.738 -11.014) 14.654 5.477 ( 9.638 -0.738 11.014) 14.654 5.574 ( 4.039 3.737 -7.308) 9.148 5.574 ( 4.039 3.737 7.308) 9.148 5.839 ( -7.928 -8.211 -2.421) 11.668 5.839 ( -7.928 -8.211 2.422) 11.668 6.418 ( 1.229 2.634 -7.507) 8.050 6.418 ( 1.229 2.634 7.507) 8.050 6.646 ( -1.029 -0.633 -1.303) 1.777 6.646 ( -1.029 -0.633 1.303) 1.777 7.298 ( -0.176 -0.466 -0.512) 0.714 7.298 ( -0.176 -0.466 0.512) 0.714 ======================= Grid point 464 (81/84) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 0.743 2.429 -5.696) 6.237 2.279 ( 0.743 2.429 5.696) 6.237 2.498 ( 2.410 -2.828 -4.424) 5.777 2.498 ( 2.410 -2.828 4.424) 5.777 3.471 ( -0.627 1.824 -3.963) 4.408 3.471 ( -0.627 1.824 3.963) 4.408 3.964 ( 2.345 -0.673 -3.561) 4.317 3.964 ( 2.345 -0.673 3.561) 4.317 4.137 ( 2.542 -3.548 -8.324) 9.399 4.137 ( 2.542 -3.548 8.324) 9.399 4.939 ( -5.616 9.423 -3.787) 11.605 4.939 ( -5.616 9.423 3.787) 11.605 5.471 ( -4.074 -7.687 -11.270) 14.237 5.471 ( -4.074 -7.687 11.270) 14.237 5.596 ( -5.393 -2.284 -5.204) 7.835 5.596 ( -5.393 -2.284 5.204) 7.835 5.828 ( 11.382 2.738 -3.353) 12.178 5.828 ( 11.382 2.738 3.353) 12.178 6.416 ( -2.977 0.187 -7.998) 8.536 6.416 ( -2.977 0.187 7.998) 8.536 6.648 ( 1.172 0.653 -4.362) 4.563 6.648 ( 1.172 0.653 4.362) 4.563 7.298 ( 0.481 -0.087 -1.528) 1.604 7.298 ( 0.481 -0.087 1.528) 1.604 ======================= Grid point 466 (82/84) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 3.967 1.894 -9.010) 10.026 2.342 ( 3.967 1.894 9.010) 10.026 2.522 ( 2.430 -1.056 -7.094) 7.572 2.522 ( 2.430 -1.056 7.094) 7.572 3.482 ( 0.258 0.890 -2.503) 2.669 3.482 ( 0.258 0.890 2.503) 2.669 4.030 ( 4.603 1.805 -3.844) 6.263 4.030 ( 4.603 1.805 3.844) 6.263 4.147 ( 2.565 -3.178 -5.143) 6.567 4.147 ( 2.565 -3.178 5.143) 6.567 4.941 ( -3.618 6.877 -2.490) 8.159 4.941 ( -3.618 6.877 2.490) 8.159 5.277 ( -7.208 -7.454 -8.606) 13.476 5.277 ( -7.208 -7.454 8.606) 13.476 5.504 ( -5.014 -0.639 -1.507) 5.274 5.504 ( -5.014 -0.639 1.507) 5.274 6.001 ( 3.269 0.728 -2.300) 4.063 6.001 ( 3.269 0.728 2.300) 4.063 6.383 ( 1.953 0.540 -7.620) 7.885 6.383 ( 1.953 0.540 7.620) 7.885 6.683 ( 1.923 0.522 -4.638) 5.048 6.683 ( 1.923 0.522 4.638) 5.048 7.306 ( 0.172 -0.007 -1.665) 1.674 7.306 ( 0.172 -0.007 1.665) 1.674 ======================= Grid point 476 (83/84) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( -0.357 -0.188 -7.366) 7.378 2.313 ( -0.357 -0.188 7.367) 7.378 2.459 ( -1.837 -3.650 -4.084) 5.777 2.459 ( -1.837 -3.650 4.084) 5.777 3.494 ( 0.457 0.869 -3.123) 3.274 3.494 ( 0.457 0.869 3.123) 3.274 3.956 ( -2.159 -4.262 -1.545) 5.021 3.956 ( -2.159 -4.262 1.545) 5.021 4.093 ( -0.974 -0.961 -15.945) 16.004 4.093 ( -0.974 -0.961 15.945) 16.004 5.095 ( 4.547 6.393 -6.215) 10.009 5.095 ( 4.547 6.393 6.215) 10.009 5.332 ( 2.082 4.538 -8.061) 9.482 5.332 ( 2.082 4.538 8.061) 9.482 5.572 ( 1.302 3.458 -2.206) 4.303 5.572 ( 1.302 3.458 2.206) 4.303 5.861 ( -5.619 -10.634 -3.182) 12.441 5.861 ( -5.619 -10.634 3.182) 12.441 6.420 ( 2.049 3.356 -8.453) 9.323 6.420 ( 2.049 3.356 8.453) 9.323 6.655 ( -0.845 -1.234 -3.369) 3.686 6.655 ( -0.845 -1.234 3.369) 3.686 7.297 ( -0.336 -0.600 -1.092) 1.291 7.297 ( -0.336 -0.600 1.092) 1.291 ======================= Grid point 478 (84/84) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( -1.694 3.161 -4.008) 5.378 2.317 ( -1.694 3.161 4.008) 5.378 2.415 ( 2.444 -4.472 -1.959) 5.460 2.415 ( 2.444 -4.472 1.959) 5.460 3.504 ( -0.783 1.382 -2.398) 2.876 3.504 ( -0.783 1.382 2.398) 2.876 3.910 ( 1.267 -2.311 -0.320) 2.655 3.910 ( 1.267 -2.311 0.320) 2.655 4.083 ( 0.723 -1.077 -18.366) 18.412 4.083 ( 0.723 -1.077 18.366) 18.412 5.161 ( -6.662 11.015 -7.652) 14.975 5.161 ( -6.662 11.015 7.652) 14.975 5.409 ( 3.761 -6.340 -11.527) 13.682 5.409 ( 3.761 -6.340 11.527) 13.682 5.628 ( 0.681 1.097 -7.169) 7.284 5.628 ( 0.681 1.097 7.169) 7.284 5.697 ( 1.255 -4.171 -3.843) 5.809 5.697 ( 1.255 -4.171 3.843) 5.809 6.461 ( -0.825 1.339 -9.237) 9.370 6.461 ( -0.825 1.339 9.237) 9.370 6.639 ( 0.129 -0.122 -1.442) 1.453 6.639 ( 0.129 -0.122 1.442) 1.453 7.290 ( 0.158 -0.280 -0.599) 0.680 7.290 ( 0.158 -0.280 0.599) 0.680 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/18432 10.0 881.050 881.050 938.369 0.000 -0.000 0.000 3/18432 20.0 246.011 246.011 356.599 0.000 -0.000 0.000 3/18432 30.0 96.770 96.770 150.997 0.000 -0.000 0.000 3/18432 40.0 46.342 46.342 73.828 0.000 -0.000 0.000 3/18432 50.0 26.303 26.303 42.702 0.000 -0.000 0.000 3/18432 60.0 17.154 17.154 28.348 0.000 -0.000 0.000 3/18432 70.0 12.379 12.379 20.764 0.000 -0.000 0.000 3/18432 80.0 9.591 9.591 16.278 0.000 -0.000 0.000 3/18432 90.0 7.812 7.812 13.381 0.000 -0.000 0.000 3/18432 100.0 6.596 6.596 11.377 0.000 -0.000 0.000 3/18432 110.0 5.717 5.717 9.914 0.000 -0.000 0.000 3/18432 120.0 5.054 5.054 8.801 0.000 -0.000 0.000 3/18432 130.0 4.536 4.536 7.926 0.000 -0.000 0.000 3/18432 140.0 4.120 4.120 7.218 0.000 -0.000 0.000 3/18432 150.0 3.779 3.779 6.633 0.000 -0.000 0.000 3/18432 160.0 3.493 3.493 6.142 0.000 -0.000 0.000 3/18432 170.0 3.250 3.250 5.722 0.000 -0.000 0.000 3/18432 180.0 3.040 3.040 5.359 0.000 -0.000 0.000 3/18432 190.0 2.857 2.857 5.041 0.000 -0.000 0.000 3/18432 200.0 2.696 2.696 4.761 0.000 -0.000 0.000 3/18432 210.0 2.553 2.553 4.512 0.000 -0.000 0.000 3/18432 220.0 2.426 2.426 4.289 0.000 -0.000 0.000 3/18432 230.0 2.311 2.311 4.087 0.000 -0.000 0.000 3/18432 240.0 2.206 2.206 3.905 0.000 -0.000 0.000 3/18432 250.0 2.112 2.112 3.738 0.000 -0.000 0.000 3/18432 260.0 2.025 2.025 3.586 0.000 -0.000 0.000 3/18432 270.0 1.945 1.945 3.446 0.000 -0.000 0.000 3/18432 280.0 1.872 1.872 3.317 0.000 -0.000 0.000 3/18432 290.0 1.804 1.804 3.197 0.000 -0.000 0.000 3/18432 300.0 1.741 1.741 3.086 0.000 -0.000 0.000 3/18432 310.0 1.682 1.682 2.983 0.000 -0.000 0.000 3/18432 320.0 1.628 1.628 2.886 0.000 -0.000 0.000 3/18432 330.0 1.577 1.577 2.796 0.000 -0.000 0.000 3/18432 340.0 1.529 1.529 2.711 0.000 -0.000 0.000 3/18432 350.0 1.484 1.484 2.632 0.000 -0.000 0.000 3/18432 360.0 1.441 1.441 2.557 0.000 -0.000 0.000 3/18432 370.0 1.401 1.401 2.486 0.000 -0.000 0.000 3/18432 380.0 1.363 1.363 2.419 0.000 -0.000 0.000 3/18432 390.0 1.328 1.328 2.356 0.000 -0.000 0.000 3/18432 400.0 1.294 1.294 2.296 0.000 -0.000 0.000 3/18432 410.0 1.261 1.261 2.239 0.000 -0.000 0.000 3/18432 420.0 1.231 1.231 2.185 0.000 -0.000 0.000 3/18432 430.0 1.202 1.202 2.133 0.000 -0.000 0.000 3/18432 440.0 1.174 1.174 2.084 0.000 -0.000 0.000 3/18432 450.0 1.147 1.147 2.037 0.000 -0.000 0.000 3/18432 460.0 1.122 1.122 1.992 0.000 -0.000 0.000 3/18432 470.0 1.098 1.098 1.949 0.000 -0.000 0.000 3/18432 480.0 1.075 1.075 1.908 0.000 -0.000 0.000 3/18432 490.0 1.052 1.052 1.869 0.000 -0.000 0.000 3/18432 500.0 1.031 1.031 1.831 0.000 -0.000 0.000 3/18432 510.0 1.011 1.011 1.795 0.000 -0.000 0.000 3/18432 520.0 0.991 0.991 1.760 0.000 -0.000 0.000 3/18432 530.0 0.972 0.972 1.726 0.000 -0.000 0.000 3/18432 540.0 0.954 0.954 1.694 0.000 -0.000 0.000 3/18432 550.0 0.937 0.937 1.663 0.000 -0.000 0.000 3/18432 560.0 0.920 0.920 1.633 0.000 -0.000 0.000 3/18432 570.0 0.903 0.903 1.604 0.000 -0.000 0.000 3/18432 580.0 0.888 0.888 1.576 0.000 -0.000 0.000 3/18432 590.0 0.873 0.873 1.550 0.000 -0.000 0.000 3/18432 600.0 0.858 0.858 1.524 0.000 -0.000 0.000 3/18432 610.0 0.844 0.844 1.498 0.000 -0.000 0.000 3/18432 620.0 0.830 0.830 1.474 0.000 -0.000 0.000 3/18432 630.0 0.817 0.817 1.451 0.000 -0.000 0.000 3/18432 640.0 0.804 0.804 1.428 0.000 -0.000 0.000 3/18432 650.0 0.792 0.792 1.406 0.000 -0.000 0.000 3/18432 660.0 0.780 0.780 1.384 0.000 -0.000 0.000 3/18432 670.0 0.768 0.768 1.364 0.000 -0.000 0.000 3/18432 680.0 0.757 0.757 1.344 0.000 -0.000 0.000 3/18432 690.0 0.746 0.746 1.324 0.000 -0.000 0.000 3/18432 700.0 0.735 0.735 1.305 0.000 -0.000 0.000 3/18432 710.0 0.724 0.724 1.287 0.000 -0.000 0.000 3/18432 720.0 0.714 0.714 1.269 0.000 -0.000 0.000 3/18432 730.0 0.705 0.705 1.251 0.000 -0.000 0.000 3/18432 740.0 0.695 0.695 1.234 0.000 -0.000 0.000 3/18432 750.0 0.686 0.686 1.218 0.000 -0.000 0.000 3/18432 760.0 0.677 0.677 1.202 0.000 -0.000 0.000 3/18432 770.0 0.668 0.668 1.186 0.000 -0.000 0.000 3/18432 780.0 0.659 0.659 1.171 0.000 -0.000 0.000 3/18432 790.0 0.651 0.651 1.156 0.000 -0.000 0.000 3/18432 800.0 0.643 0.643 1.142 0.000 -0.000 0.000 3/18432 810.0 0.635 0.635 1.128 0.000 -0.000 0.000 3/18432 820.0 0.627 0.627 1.114 0.000 -0.000 0.000 3/18432 830.0 0.620 0.620 1.100 0.000 -0.000 0.000 3/18432 840.0 0.612 0.612 1.087 0.000 -0.000 0.000 3/18432 850.0 0.605 0.605 1.074 0.000 -0.000 0.000 3/18432 860.0 0.598 0.598 1.062 0.000 -0.000 0.000 3/18432 870.0 0.591 0.591 1.050 0.000 -0.000 0.000 3/18432 880.0 0.584 0.584 1.038 0.000 -0.000 0.000 3/18432 890.0 0.578 0.578 1.026 0.000 -0.000 0.000 3/18432 900.0 0.571 0.571 1.015 0.000 -0.000 0.000 3/18432 910.0 0.565 0.565 1.004 0.000 -0.000 0.000 3/18432 920.0 0.559 0.559 0.993 0.000 -0.000 0.000 3/18432 930.0 0.553 0.553 0.982 0.000 -0.000 0.000 3/18432 940.0 0.547 0.547 0.971 0.000 -0.000 0.000 3/18432 950.0 0.541 0.541 0.961 0.000 -0.000 0.000 3/18432 960.0 0.536 0.536 0.951 0.000 -0.000 0.000 3/18432 970.0 0.530 0.530 0.941 0.000 -0.000 0.000 3/18432 980.0 0.525 0.525 0.932 0.000 -0.000 0.000 3/18432 990.0 0.519 0.519 0.922 0.000 -0.000 0.000 3/18432 1000.0 0.514 0.514 0.913 0.000 -0.000 0.000 3/18432 Thermal conductivity related properties were written into "kappa-m8812.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|