----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:20:49]------------------------- 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 7.361216912623695 0.000000000000000 0.000000000000000 b -3.680608456311847 6.375000849099774 0.000000000000000 c 0.000000000000000 0.000000000000000 4.203210830000000 Atomic positions (fractional): *1 Cl 0.30251175678082 0.38800565194426 0.25000000000000 35.453 2 Cl 0.38800565194426 0.08549389516345 0.75000000000000 35.453 3 Cl 0.69748824321918 0.61199434805574 0.75000000000000 35.453 4 Cl 0.61199434805574 0.91450610483655 0.25000000000000 35.453 5 Cl 0.08549389516345 0.69748824321918 0.25000000000000 35.453 6 Cl 0.91450610483655 0.30251175678082 0.75000000000000 35.453 *7 Nd 0.66666666666667 0.33333333333333 0.25000000000000 144.242 8 Nd 0.33333333333333 0.66666666666667 0.75000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.361216912623695 0.000000000000000 0.000000000000000 b -3.680608456311847 6.375000849099774 0.000000000000000 c 0.000000000000000 0.000000000000000 4.203210830000000 Atomic positions (fractional): *1 Cl 0.30251175678082 0.38800565194426 0.25000000000000 35.453 > 1 2 Cl 0.38800565194426 0.08549389516345 0.75000000000000 35.453 > 2 3 Cl 0.69748824321918 0.61199434805574 0.75000000000000 35.453 > 3 4 Cl 0.61199434805574 0.91450610483655 0.25000000000000 35.453 > 4 5 Cl 0.08549389516345 0.69748824321918 0.25000000000000 35.453 > 5 6 Cl 0.91450610483655 0.30251175678082 0.75000000000000 35.453 > 6 *7 Nd 0.66666666666667 0.33333333333333 0.25000000000000 144.242 > 7 8 Nd 0.33333333333333 0.66666666666667 0.75000000000000 144.242 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.722433825247389 0.000000000000000 0.000000000000000 b -7.361216912623694 12.750001698199547 0.000000000000000 c 0.000000000000000 0.000000000000000 16.812843319999999 Atomic positions (fractional): *1 Cl 0.15125587839041 0.19400282597213 0.06250000000000 35.453 > 1 2 Cl 0.65125587839041 0.19400282597213 0.06250000000000 35.453 > 1 3 Cl 0.15125587839041 0.69400282597213 0.06250000000000 35.453 > 1 4 Cl 0.65125587839041 0.69400282597213 0.06250000000000 35.453 > 1 5 Cl 0.15125587839041 0.19400282597213 0.31250000000000 35.453 > 1 6 Cl 0.65125587839041 0.19400282597213 0.31250000000000 35.453 > 1 7 Cl 0.15125587839041 0.69400282597213 0.31250000000000 35.453 > 1 8 Cl 0.65125587839041 0.69400282597213 0.31250000000000 35.453 > 1 9 Cl 0.15125587839041 0.19400282597213 0.56250000000000 35.453 > 1 10 Cl 0.65125587839041 0.19400282597213 0.56250000000000 35.453 > 1 11 Cl 0.15125587839041 0.69400282597213 0.56250000000000 35.453 > 1 12 Cl 0.65125587839041 0.69400282597213 0.56250000000000 35.453 > 1 13 Cl 0.15125587839041 0.19400282597213 0.81250000000000 35.453 > 1 14 Cl 0.65125587839041 0.19400282597213 0.81250000000000 35.453 > 1 15 Cl 0.15125587839041 0.69400282597213 0.81250000000000 35.453 > 1 16 Cl 0.65125587839041 0.69400282597213 0.81250000000000 35.453 > 1 17 Cl 0.19400282597213 0.04274694758172 0.18750000000000 35.453 > 2 18 Cl 0.69400282597213 0.04274694758172 0.18750000000000 35.453 > 2 19 Cl 0.19400282597213 0.54274694758172 0.18750000000000 35.453 > 2 20 Cl 0.69400282597213 0.54274694758172 0.18750000000000 35.453 > 2 21 Cl 0.19400282597213 0.04274694758172 0.43750000000000 35.453 > 2 22 Cl 0.69400282597213 0.04274694758172 0.43750000000000 35.453 > 2 23 Cl 0.19400282597213 0.54274694758172 0.43750000000000 35.453 > 2 24 Cl 0.69400282597213 0.54274694758172 0.43750000000000 35.453 > 2 25 Cl 0.19400282597213 0.04274694758172 0.68750000000000 35.453 > 2 26 Cl 0.69400282597213 0.04274694758172 0.68750000000000 35.453 > 2 27 Cl 0.19400282597213 0.54274694758172 0.68750000000000 35.453 > 2 28 Cl 0.69400282597213 0.54274694758172 0.68750000000000 35.453 > 2 29 Cl 0.19400282597213 0.04274694758172 0.93750000000000 35.453 > 2 30 Cl 0.69400282597213 0.04274694758172 0.93750000000000 35.453 > 2 31 Cl 0.19400282597213 0.54274694758172 0.93750000000000 35.453 > 2 32 Cl 0.69400282597213 0.54274694758172 0.93750000000000 35.453 > 2 33 Cl 0.34874412160959 0.30599717402787 0.18750000000000 35.453 > 3 34 Cl 0.84874412160959 0.30599717402787 0.18750000000000 35.453 > 3 35 Cl 0.34874412160959 0.80599717402787 0.18750000000000 35.453 > 3 36 Cl 0.84874412160959 0.80599717402787 0.18750000000000 35.453 > 3 37 Cl 0.34874412160959 0.30599717402787 0.43750000000000 35.453 > 3 38 Cl 0.84874412160959 0.30599717402787 0.43750000000000 35.453 > 3 39 Cl 0.34874412160959 0.80599717402787 0.43750000000000 35.453 > 3 40 Cl 0.84874412160959 0.80599717402787 0.43750000000000 35.453 > 3 41 Cl 0.34874412160959 0.30599717402787 0.68750000000000 35.453 > 3 42 Cl 0.84874412160959 0.30599717402787 0.68750000000000 35.453 > 3 43 Cl 0.34874412160959 0.80599717402787 0.68750000000000 35.453 > 3 44 Cl 0.84874412160959 0.80599717402787 0.68750000000000 35.453 > 3 45 Cl 0.34874412160959 0.30599717402787 0.93750000000000 35.453 > 3 46 Cl 0.84874412160959 0.30599717402787 0.93750000000000 35.453 > 3 47 Cl 0.34874412160959 0.80599717402787 0.93750000000000 35.453 > 3 48 Cl 0.84874412160959 0.80599717402787 0.93750000000000 35.453 > 3 49 Cl 0.30599717402787 0.45725305241828 0.06250000000000 35.453 > 4 50 Cl 0.80599717402787 0.45725305241828 0.06250000000000 35.453 > 4 51 Cl 0.30599717402787 0.95725305241828 0.06250000000000 35.453 > 4 52 Cl 0.80599717402787 0.95725305241828 0.06250000000000 35.453 > 4 53 Cl 0.30599717402787 0.45725305241828 0.31250000000000 35.453 > 4 54 Cl 0.80599717402787 0.45725305241828 0.31250000000000 35.453 > 4 55 Cl 0.30599717402787 0.95725305241828 0.31250000000000 35.453 > 4 56 Cl 0.80599717402787 0.95725305241828 0.31250000000000 35.453 > 4 57 Cl 0.30599717402787 0.45725305241828 0.56250000000000 35.453 > 4 58 Cl 0.80599717402787 0.45725305241828 0.56250000000000 35.453 > 4 59 Cl 0.30599717402787 0.95725305241828 0.56250000000000 35.453 > 4 60 Cl 0.80599717402787 0.95725305241828 0.56250000000000 35.453 > 4 61 Cl 0.30599717402787 0.45725305241828 0.81250000000000 35.453 > 4 62 Cl 0.80599717402787 0.45725305241828 0.81250000000000 35.453 > 4 63 Cl 0.30599717402787 0.95725305241828 0.81250000000000 35.453 > 4 64 Cl 0.80599717402787 0.95725305241828 0.81250000000000 35.453 > 4 65 Cl 0.04274694758172 0.34874412160959 0.06250000000000 35.453 > 5 66 Cl 0.54274694758172 0.34874412160959 0.06250000000000 35.453 > 5 67 Cl 0.04274694758172 0.84874412160959 0.06250000000000 35.453 > 5 68 Cl 0.54274694758172 0.84874412160959 0.06250000000000 35.453 > 5 69 Cl 0.04274694758172 0.34874412160959 0.31250000000000 35.453 > 5 70 Cl 0.54274694758172 0.34874412160959 0.31250000000000 35.453 > 5 71 Cl 0.04274694758172 0.84874412160959 0.31250000000000 35.453 > 5 72 Cl 0.54274694758172 0.84874412160959 0.31250000000000 35.453 > 5 73 Cl 0.04274694758172 0.34874412160959 0.56250000000000 35.453 > 5 74 Cl 0.54274694758172 0.34874412160959 0.56250000000000 35.453 > 5 75 Cl 0.04274694758172 0.84874412160959 0.56250000000000 35.453 > 5 76 Cl 0.54274694758172 0.84874412160959 0.56250000000000 35.453 > 5 77 Cl 0.04274694758172 0.34874412160959 0.81250000000000 35.453 > 5 78 Cl 0.54274694758172 0.34874412160959 0.81250000000000 35.453 > 5 79 Cl 0.04274694758172 0.84874412160959 0.81250000000000 35.453 > 5 80 Cl 0.54274694758172 0.84874412160959 0.81250000000000 35.453 > 5 81 Cl 0.45725305241828 0.15125587839041 0.18750000000000 35.453 > 6 82 Cl 0.95725305241828 0.15125587839041 0.18750000000000 35.453 > 6 83 Cl 0.45725305241828 0.65125587839041 0.18750000000000 35.453 > 6 84 Cl 0.95725305241828 0.65125587839041 0.18750000000000 35.453 > 6 85 Cl 0.45725305241828 0.15125587839041 0.43750000000000 35.453 > 6 86 Cl 0.95725305241828 0.15125587839041 0.43750000000000 35.453 > 6 87 Cl 0.45725305241828 0.65125587839041 0.43750000000000 35.453 > 6 88 Cl 0.95725305241828 0.65125587839041 0.43750000000000 35.453 > 6 89 Cl 0.45725305241828 0.15125587839041 0.68750000000000 35.453 > 6 90 Cl 0.95725305241828 0.15125587839041 0.68750000000000 35.453 > 6 91 Cl 0.45725305241828 0.65125587839041 0.68750000000000 35.453 > 6 92 Cl 0.95725305241828 0.65125587839041 0.68750000000000 35.453 > 6 93 Cl 0.45725305241828 0.15125587839041 0.93750000000000 35.453 > 6 94 Cl 0.95725305241828 0.15125587839041 0.93750000000000 35.453 > 6 95 Cl 0.45725305241828 0.65125587839041 0.93750000000000 35.453 > 6 96 Cl 0.95725305241828 0.65125587839041 0.93750000000000 35.453 > 6 *97 Nd 0.33333333333333 0.16666666666667 0.06250000000000 144.242 > 7 98 Nd 0.83333333333333 0.16666666666667 0.06250000000000 144.242 > 7 99 Nd 0.33333333333333 0.66666666666667 0.06250000000000 144.242 > 7 100 Nd 0.83333333333333 0.66666666666667 0.06250000000000 144.242 > 7 101 Nd 0.33333333333333 0.16666666666667 0.31250000000000 144.242 > 7 102 Nd 0.83333333333333 0.16666666666667 0.31250000000000 144.242 > 7 103 Nd 0.33333333333333 0.66666666666667 0.31250000000000 144.242 > 7 104 Nd 0.83333333333333 0.66666666666667 0.31250000000000 144.242 > 7 105 Nd 0.33333333333333 0.16666666666667 0.56250000000000 144.242 > 7 106 Nd 0.83333333333333 0.16666666666667 0.56250000000000 144.242 > 7 107 Nd 0.33333333333333 0.66666666666667 0.56250000000000 144.242 > 7 108 Nd 0.83333333333333 0.66666666666667 0.56250000000000 144.242 > 7 109 Nd 0.33333333333333 0.16666666666667 0.81250000000000 144.242 > 7 110 Nd 0.83333333333333 0.16666666666667 0.81250000000000 144.242 > 7 111 Nd 0.33333333333333 0.66666666666667 0.81250000000000 144.242 > 7 112 Nd 0.83333333333333 0.66666666666667 0.81250000000000 144.242 > 7 113 Nd 0.16666666666667 0.33333333333333 0.18750000000000 144.242 > 8 114 Nd 0.66666666666667 0.33333333333333 0.18750000000000 144.242 > 8 115 Nd 0.16666666666667 0.83333333333333 0.18750000000000 144.242 > 8 116 Nd 0.66666666666667 0.83333333333333 0.18750000000000 144.242 > 8 117 Nd 0.16666666666667 0.33333333333333 0.43750000000000 144.242 > 8 118 Nd 0.66666666666667 0.33333333333333 0.43750000000000 144.242 > 8 119 Nd 0.16666666666667 0.83333333333333 0.43750000000000 144.242 > 8 120 Nd 0.66666666666667 0.83333333333333 0.43750000000000 144.242 > 8 121 Nd 0.16666666666667 0.33333333333333 0.68750000000000 144.242 > 8 122 Nd 0.66666666666667 0.33333333333333 0.68750000000000 144.242 > 8 123 Nd 0.16666666666667 0.83333333333333 0.68750000000000 144.242 > 8 124 Nd 0.66666666666667 0.83333333333333 0.68750000000000 144.242 > 8 125 Nd 0.16666666666667 0.33333333333333 0.93750000000000 144.242 > 8 126 Nd 0.66666666666667 0.33333333333333 0.93750000000000 144.242 > 8 127 Nd 0.16666666666667 0.83333333333333 0.93750000000000 144.242 > 8 128 Nd 0.66666666666667 0.83333333333333 0.93750000000000 144.242 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8547960 -0.0000006 0.0000000 0.0000006 3.8547960 0.0000000 0.0000000 0.0000000 4.2027088 -------------------------- Born effective charges -------------------------- 1 Cl -1.4554706 0.4857511 0.0000000 0.4617767 -0.9107795 0.0000000 0.0000000 0.0000000 -1.4407408 2 Cl -0.6366607 0.0109634 0.0000000 -0.0130109 -1.7295894 0.0000000 0.0000000 0.0000000 -1.4407408 3 Cl -1.4554706 0.4857511 0.0000000 0.4617767 -0.9107795 0.0000000 0.0000000 0.0000000 -1.4407408 4 Cl -0.6366607 0.0109634 0.0000000 -0.0130109 -1.7295894 0.0000000 0.0000000 0.0000000 -1.4407408 5 Cl -1.4572439 -0.4607529 0.0000000 -0.4847273 -0.9090063 0.0000000 0.0000000 0.0000000 -1.4407408 6 Cl -1.4572439 -0.4607529 0.0000000 -0.4847273 -0.9090063 0.0000000 0.0000000 0.0000000 -1.4407408 7 Nd 3.5493753 -0.0359615 0.0000000 0.0359615 3.5493753 0.0000000 0.0000000 0.0000000 4.3222224 8 Nd 3.5493753 -0.0359615 0.0000000 0.0359615 3.5493753 0.0000000 0.0000000 0.0000000 4.3222224 ---------------------------------------------------------------------------- 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: 208 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): 0.016 Solver_block: 80 / 80 - Time: 0.348 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.398 --------------------------------- 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: 208 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 05:20:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:20:54]------------------------- 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 7.361216912623695 0.000000000000000 0.000000000000000 b -3.680608456311847 6.375000849099774 0.000000000000000 c 0.000000000000000 0.000000000000000 4.203210830000000 Atomic positions (fractional): 1 Cl 0.30251175678082 0.38800565194426 0.25000000000000 35.453 2 Cl 0.38800565194426 0.08549389516345 0.75000000000000 35.453 3 Cl 0.69748824321918 0.61199434805574 0.75000000000000 35.453 4 Cl 0.61199434805574 0.91450610483655 0.25000000000000 35.453 5 Cl 0.08549389516345 0.69748824321918 0.25000000000000 35.453 6 Cl 0.91450610483655 0.30251175678082 0.75000000000000 35.453 7 Nd 0.66666666666667 0.33333333333333 0.25000000000000 144.242 8 Nd 0.33333333333333 0.66666666666667 0.75000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.722433825247389 0.000000000000000 0.000000000000000 b -7.361216912623694 12.750001698199547 0.000000000000000 c 0.000000000000000 0.000000000000000 16.812843319999999 Atomic positions (fractional): 1 Cl 0.15125587839041 0.19400282597213 0.06250000000000 35.453 > 1 2 Cl 0.65125587839041 0.19400282597213 0.06250000000000 35.453 > 1 3 Cl 0.15125587839041 0.69400282597213 0.06250000000000 35.453 > 1 4 Cl 0.65125587839041 0.69400282597213 0.06250000000000 35.453 > 1 5 Cl 0.15125587839041 0.19400282597213 0.31250000000000 35.453 > 1 6 Cl 0.65125587839041 0.19400282597213 0.31250000000000 35.453 > 1 7 Cl 0.15125587839041 0.69400282597213 0.31250000000000 35.453 > 1 8 Cl 0.65125587839041 0.69400282597213 0.31250000000000 35.453 > 1 9 Cl 0.15125587839041 0.19400282597213 0.56250000000000 35.453 > 1 10 Cl 0.65125587839041 0.19400282597213 0.56250000000000 35.453 > 1 11 Cl 0.15125587839041 0.69400282597213 0.56250000000000 35.453 > 1 12 Cl 0.65125587839041 0.69400282597213 0.56250000000000 35.453 > 1 13 Cl 0.15125587839041 0.19400282597213 0.81250000000000 35.453 > 1 14 Cl 0.65125587839041 0.19400282597213 0.81250000000000 35.453 > 1 15 Cl 0.15125587839041 0.69400282597213 0.81250000000000 35.453 > 1 16 Cl 0.65125587839041 0.69400282597213 0.81250000000000 35.453 > 1 17 Cl 0.19400282597213 0.04274694758172 0.18750000000000 35.453 > 17 18 Cl 0.69400282597213 0.04274694758172 0.18750000000000 35.453 > 17 19 Cl 0.19400282597213 0.54274694758172 0.18750000000000 35.453 > 17 20 Cl 0.69400282597213 0.54274694758172 0.18750000000000 35.453 > 17 21 Cl 0.19400282597213 0.04274694758172 0.43750000000000 35.453 > 17 22 Cl 0.69400282597213 0.04274694758172 0.43750000000000 35.453 > 17 23 Cl 0.19400282597213 0.54274694758172 0.43750000000000 35.453 > 17 24 Cl 0.69400282597213 0.54274694758172 0.43750000000000 35.453 > 17 25 Cl 0.19400282597213 0.04274694758172 0.68750000000000 35.453 > 17 26 Cl 0.69400282597213 0.04274694758172 0.68750000000000 35.453 > 17 27 Cl 0.19400282597213 0.54274694758172 0.68750000000000 35.453 > 17 28 Cl 0.69400282597213 0.54274694758172 0.68750000000000 35.453 > 17 29 Cl 0.19400282597213 0.04274694758172 0.93750000000000 35.453 > 17 30 Cl 0.69400282597213 0.04274694758172 0.93750000000000 35.453 > 17 31 Cl 0.19400282597213 0.54274694758172 0.93750000000000 35.453 > 17 32 Cl 0.69400282597213 0.54274694758172 0.93750000000000 35.453 > 17 33 Cl 0.34874412160959 0.30599717402787 0.18750000000000 35.453 > 33 34 Cl 0.84874412160959 0.30599717402787 0.18750000000000 35.453 > 33 35 Cl 0.34874412160959 0.80599717402787 0.18750000000000 35.453 > 33 36 Cl 0.84874412160959 0.80599717402787 0.18750000000000 35.453 > 33 37 Cl 0.34874412160959 0.30599717402787 0.43750000000000 35.453 > 33 38 Cl 0.84874412160959 0.30599717402787 0.43750000000000 35.453 > 33 39 Cl 0.34874412160959 0.80599717402787 0.43750000000000 35.453 > 33 40 Cl 0.84874412160959 0.80599717402787 0.43750000000000 35.453 > 33 41 Cl 0.34874412160959 0.30599717402787 0.68750000000000 35.453 > 33 42 Cl 0.84874412160959 0.30599717402787 0.68750000000000 35.453 > 33 43 Cl 0.34874412160959 0.80599717402787 0.68750000000000 35.453 > 33 44 Cl 0.84874412160959 0.80599717402787 0.68750000000000 35.453 > 33 45 Cl 0.34874412160959 0.30599717402787 0.93750000000000 35.453 > 33 46 Cl 0.84874412160959 0.30599717402787 0.93750000000000 35.453 > 33 47 Cl 0.34874412160959 0.80599717402787 0.93750000000000 35.453 > 33 48 Cl 0.84874412160959 0.80599717402787 0.93750000000000 35.453 > 33 49 Cl 0.30599717402787 0.45725305241828 0.06250000000000 35.453 > 49 50 Cl 0.80599717402787 0.45725305241828 0.06250000000000 35.453 > 49 51 Cl 0.30599717402787 0.95725305241828 0.06250000000000 35.453 > 49 52 Cl 0.80599717402787 0.95725305241828 0.06250000000000 35.453 > 49 53 Cl 0.30599717402787 0.45725305241828 0.31250000000000 35.453 > 49 54 Cl 0.80599717402787 0.45725305241828 0.31250000000000 35.453 > 49 55 Cl 0.30599717402787 0.95725305241828 0.31250000000000 35.453 > 49 56 Cl 0.80599717402787 0.95725305241828 0.31250000000000 35.453 > 49 57 Cl 0.30599717402787 0.45725305241828 0.56250000000000 35.453 > 49 58 Cl 0.80599717402787 0.45725305241828 0.56250000000000 35.453 > 49 59 Cl 0.30599717402787 0.95725305241828 0.56250000000000 35.453 > 49 60 Cl 0.80599717402787 0.95725305241828 0.56250000000000 35.453 > 49 61 Cl 0.30599717402787 0.45725305241828 0.81250000000000 35.453 > 49 62 Cl 0.80599717402787 0.45725305241828 0.81250000000000 35.453 > 49 63 Cl 0.30599717402787 0.95725305241828 0.81250000000000 35.453 > 49 64 Cl 0.80599717402787 0.95725305241828 0.81250000000000 35.453 > 49 65 Cl 0.04274694758172 0.34874412160959 0.06250000000000 35.453 > 65 66 Cl 0.54274694758172 0.34874412160959 0.06250000000000 35.453 > 65 67 Cl 0.04274694758172 0.84874412160959 0.06250000000000 35.453 > 65 68 Cl 0.54274694758172 0.84874412160959 0.06250000000000 35.453 > 65 69 Cl 0.04274694758172 0.34874412160959 0.31250000000000 35.453 > 65 70 Cl 0.54274694758172 0.34874412160959 0.31250000000000 35.453 > 65 71 Cl 0.04274694758172 0.84874412160959 0.31250000000000 35.453 > 65 72 Cl 0.54274694758172 0.84874412160959 0.31250000000000 35.453 > 65 73 Cl 0.04274694758172 0.34874412160959 0.56250000000000 35.453 > 65 74 Cl 0.54274694758172 0.34874412160959 0.56250000000000 35.453 > 65 75 Cl 0.04274694758172 0.84874412160959 0.56250000000000 35.453 > 65 76 Cl 0.54274694758172 0.84874412160959 0.56250000000000 35.453 > 65 77 Cl 0.04274694758172 0.34874412160959 0.81250000000000 35.453 > 65 78 Cl 0.54274694758172 0.34874412160959 0.81250000000000 35.453 > 65 79 Cl 0.04274694758172 0.84874412160959 0.81250000000000 35.453 > 65 80 Cl 0.54274694758172 0.84874412160959 0.81250000000000 35.453 > 65 81 Cl 0.45725305241828 0.15125587839041 0.18750000000000 35.453 > 81 82 Cl 0.95725305241828 0.15125587839041 0.18750000000000 35.453 > 81 83 Cl 0.45725305241828 0.65125587839041 0.18750000000000 35.453 > 81 84 Cl 0.95725305241828 0.65125587839041 0.18750000000000 35.453 > 81 85 Cl 0.45725305241828 0.15125587839041 0.43750000000000 35.453 > 81 86 Cl 0.95725305241828 0.15125587839041 0.43750000000000 35.453 > 81 87 Cl 0.45725305241828 0.65125587839041 0.43750000000000 35.453 > 81 88 Cl 0.95725305241828 0.65125587839041 0.43750000000000 35.453 > 81 89 Cl 0.45725305241828 0.15125587839041 0.68750000000000 35.453 > 81 90 Cl 0.95725305241828 0.15125587839041 0.68750000000000 35.453 > 81 91 Cl 0.45725305241828 0.65125587839041 0.68750000000000 35.453 > 81 92 Cl 0.95725305241828 0.65125587839041 0.68750000000000 35.453 > 81 93 Cl 0.45725305241828 0.15125587839041 0.93750000000000 35.453 > 81 94 Cl 0.95725305241828 0.15125587839041 0.93750000000000 35.453 > 81 95 Cl 0.45725305241828 0.65125587839041 0.93750000000000 35.453 > 81 96 Cl 0.95725305241828 0.65125587839041 0.93750000000000 35.453 > 81 97 Nd 0.33333333333333 0.16666666666667 0.06250000000000 144.242 > 97 98 Nd 0.83333333333333 0.16666666666667 0.06250000000000 144.242 > 97 99 Nd 0.33333333333333 0.66666666666667 0.06250000000000 144.242 > 97 100 Nd 0.83333333333333 0.66666666666667 0.06250000000000 144.242 > 97 101 Nd 0.33333333333333 0.16666666666667 0.31250000000000 144.242 > 97 102 Nd 0.83333333333333 0.16666666666667 0.31250000000000 144.242 > 97 103 Nd 0.33333333333333 0.66666666666667 0.31250000000000 144.242 > 97 104 Nd 0.83333333333333 0.66666666666667 0.31250000000000 144.242 > 97 105 Nd 0.33333333333333 0.16666666666667 0.56250000000000 144.242 > 97 106 Nd 0.83333333333333 0.16666666666667 0.56250000000000 144.242 > 97 107 Nd 0.33333333333333 0.66666666666667 0.56250000000000 144.242 > 97 108 Nd 0.83333333333333 0.66666666666667 0.56250000000000 144.242 > 97 109 Nd 0.33333333333333 0.16666666666667 0.81250000000000 144.242 > 97 110 Nd 0.83333333333333 0.16666666666667 0.81250000000000 144.242 > 97 111 Nd 0.33333333333333 0.66666666666667 0.81250000000000 144.242 > 97 112 Nd 0.83333333333333 0.66666666666667 0.81250000000000 144.242 > 97 113 Nd 0.16666666666667 0.33333333333333 0.18750000000000 144.242 > 113 114 Nd 0.66666666666667 0.33333333333333 0.18750000000000 144.242 > 113 115 Nd 0.16666666666667 0.83333333333333 0.18750000000000 144.242 > 113 116 Nd 0.66666666666667 0.83333333333333 0.18750000000000 144.242 > 113 117 Nd 0.16666666666667 0.33333333333333 0.43750000000000 144.242 > 113 118 Nd 0.66666666666667 0.33333333333333 0.43750000000000 144.242 > 113 119 Nd 0.16666666666667 0.83333333333333 0.43750000000000 144.242 > 113 120 Nd 0.66666666666667 0.83333333333333 0.43750000000000 144.242 > 113 121 Nd 0.16666666666667 0.33333333333333 0.68750000000000 144.242 > 113 122 Nd 0.66666666666667 0.33333333333333 0.68750000000000 144.242 > 113 123 Nd 0.16666666666667 0.83333333333333 0.68750000000000 144.242 > 113 124 Nd 0.66666666666667 0.83333333333333 0.68750000000000 144.242 > 113 125 Nd 0.16666666666667 0.33333333333333 0.93750000000000 144.242 > 113 126 Nd 0.66666666666667 0.33333333333333 0.93750000000000 144.242 > 113 127 Nd 0.16666666666667 0.83333333333333 0.93750000000000 144.242 > 113 128 Nd 0.66666666666667 0.83333333333333 0.93750000000000 144.242 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8547960 -0.0000006 0.0000000 0.0000006 3.8547960 0.0000000 0.0000000 0.0000000 4.2027088 -------------------------- Born effective charges -------------------------- 1 Cl -1.4554706 0.4857511 0.0000000 0.4617767 -0.9107795 0.0000000 0.0000000 0.0000000 -1.4407408 2 Cl -0.6366607 0.0109634 0.0000000 -0.0130109 -1.7295894 0.0000000 0.0000000 0.0000000 -1.4407408 3 Cl -1.4554706 0.4857511 0.0000000 0.4617767 -0.9107795 0.0000000 0.0000000 0.0000000 -1.4407408 4 Cl -0.6366607 0.0109634 0.0000000 -0.0130109 -1.7295894 0.0000000 0.0000000 0.0000000 -1.4407408 5 Cl -1.4572439 -0.4607529 0.0000000 -0.4847273 -0.9090063 0.0000000 0.0000000 0.0000000 -1.4407408 6 Cl -1.4572439 -0.4607529 0.0000000 -0.4847273 -0.9090063 0.0000000 0.0000000 0.0000000 -1.4407408 7 Nd 3.5493753 -0.0359615 0.0000000 0.0359615 3.5493753 0.0000000 0.0000000 0.0000000 4.3222224 8 Nd 3.5493753 -0.0359615 0.0000000 0.0359615 3.5493753 0.0000000 0.0000000 0.0000000 4.3222224 ---------------------------------------------------------------------------- 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: 0.00000021 (xyx) 0.00000021 (xyx) 0.00000021 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000029 (yx) 0.00000029 (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 05:21:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:02]------------------------- 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 7.361216912623695 0.000000000000000 0.000000000000000 b -3.680608456311847 6.375000849099774 0.000000000000000 c 0.000000000000000 0.000000000000000 4.203210830000000 Atomic positions (fractional): 1 Cl 0.30251175678082 0.38800565194426 0.25000000000000 35.453 2 Cl 0.38800565194426 0.08549389516345 0.75000000000000 35.453 3 Cl 0.69748824321918 0.61199434805574 0.75000000000000 35.453 4 Cl 0.61199434805574 0.91450610483655 0.25000000000000 35.453 5 Cl 0.08549389516345 0.69748824321918 0.25000000000000 35.453 6 Cl 0.91450610483655 0.30251175678082 0.75000000000000 35.453 7 Nd 0.66666666666667 0.33333333333333 0.25000000000000 144.242 8 Nd 0.33333333333333 0.66666666666667 0.75000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.722433825247389 0.000000000000000 0.000000000000000 b -7.361216912623694 12.750001698199547 0.000000000000000 c 0.000000000000000 0.000000000000000 16.812843319999999 Atomic positions (fractional): 1 Cl 0.15125587839041 0.19400282597213 0.06250000000000 35.453 > 1 2 Cl 0.65125587839041 0.19400282597213 0.06250000000000 35.453 > 1 3 Cl 0.15125587839041 0.69400282597213 0.06250000000000 35.453 > 1 4 Cl 0.65125587839041 0.69400282597213 0.06250000000000 35.453 > 1 5 Cl 0.15125587839041 0.19400282597213 0.31250000000000 35.453 > 1 6 Cl 0.65125587839041 0.19400282597213 0.31250000000000 35.453 > 1 7 Cl 0.15125587839041 0.69400282597213 0.31250000000000 35.453 > 1 8 Cl 0.65125587839041 0.69400282597213 0.31250000000000 35.453 > 1 9 Cl 0.15125587839041 0.19400282597213 0.56250000000000 35.453 > 1 10 Cl 0.65125587839041 0.19400282597213 0.56250000000000 35.453 > 1 11 Cl 0.15125587839041 0.69400282597213 0.56250000000000 35.453 > 1 12 Cl 0.65125587839041 0.69400282597213 0.56250000000000 35.453 > 1 13 Cl 0.15125587839041 0.19400282597213 0.81250000000000 35.453 > 1 14 Cl 0.65125587839041 0.19400282597213 0.81250000000000 35.453 > 1 15 Cl 0.15125587839041 0.69400282597213 0.81250000000000 35.453 > 1 16 Cl 0.65125587839041 0.69400282597213 0.81250000000000 35.453 > 1 17 Cl 0.19400282597213 0.04274694758172 0.18750000000000 35.453 > 17 18 Cl 0.69400282597213 0.04274694758172 0.18750000000000 35.453 > 17 19 Cl 0.19400282597213 0.54274694758172 0.18750000000000 35.453 > 17 20 Cl 0.69400282597213 0.54274694758172 0.18750000000000 35.453 > 17 21 Cl 0.19400282597213 0.04274694758172 0.43750000000000 35.453 > 17 22 Cl 0.69400282597213 0.04274694758172 0.43750000000000 35.453 > 17 23 Cl 0.19400282597213 0.54274694758172 0.43750000000000 35.453 > 17 24 Cl 0.69400282597213 0.54274694758172 0.43750000000000 35.453 > 17 25 Cl 0.19400282597213 0.04274694758172 0.68750000000000 35.453 > 17 26 Cl 0.69400282597213 0.04274694758172 0.68750000000000 35.453 > 17 27 Cl 0.19400282597213 0.54274694758172 0.68750000000000 35.453 > 17 28 Cl 0.69400282597213 0.54274694758172 0.68750000000000 35.453 > 17 29 Cl 0.19400282597213 0.04274694758172 0.93750000000000 35.453 > 17 30 Cl 0.69400282597213 0.04274694758172 0.93750000000000 35.453 > 17 31 Cl 0.19400282597213 0.54274694758172 0.93750000000000 35.453 > 17 32 Cl 0.69400282597213 0.54274694758172 0.93750000000000 35.453 > 17 33 Cl 0.34874412160959 0.30599717402787 0.18750000000000 35.453 > 33 34 Cl 0.84874412160959 0.30599717402787 0.18750000000000 35.453 > 33 35 Cl 0.34874412160959 0.80599717402787 0.18750000000000 35.453 > 33 36 Cl 0.84874412160959 0.80599717402787 0.18750000000000 35.453 > 33 37 Cl 0.34874412160959 0.30599717402787 0.43750000000000 35.453 > 33 38 Cl 0.84874412160959 0.30599717402787 0.43750000000000 35.453 > 33 39 Cl 0.34874412160959 0.80599717402787 0.43750000000000 35.453 > 33 40 Cl 0.84874412160959 0.80599717402787 0.43750000000000 35.453 > 33 41 Cl 0.34874412160959 0.30599717402787 0.68750000000000 35.453 > 33 42 Cl 0.84874412160959 0.30599717402787 0.68750000000000 35.453 > 33 43 Cl 0.34874412160959 0.80599717402787 0.68750000000000 35.453 > 33 44 Cl 0.84874412160959 0.80599717402787 0.68750000000000 35.453 > 33 45 Cl 0.34874412160959 0.30599717402787 0.93750000000000 35.453 > 33 46 Cl 0.84874412160959 0.30599717402787 0.93750000000000 35.453 > 33 47 Cl 0.34874412160959 0.80599717402787 0.93750000000000 35.453 > 33 48 Cl 0.84874412160959 0.80599717402787 0.93750000000000 35.453 > 33 49 Cl 0.30599717402787 0.45725305241828 0.06250000000000 35.453 > 49 50 Cl 0.80599717402787 0.45725305241828 0.06250000000000 35.453 > 49 51 Cl 0.30599717402787 0.95725305241828 0.06250000000000 35.453 > 49 52 Cl 0.80599717402787 0.95725305241828 0.06250000000000 35.453 > 49 53 Cl 0.30599717402787 0.45725305241828 0.31250000000000 35.453 > 49 54 Cl 0.80599717402787 0.45725305241828 0.31250000000000 35.453 > 49 55 Cl 0.30599717402787 0.95725305241828 0.31250000000000 35.453 > 49 56 Cl 0.80599717402787 0.95725305241828 0.31250000000000 35.453 > 49 57 Cl 0.30599717402787 0.45725305241828 0.56250000000000 35.453 > 49 58 Cl 0.80599717402787 0.45725305241828 0.56250000000000 35.453 > 49 59 Cl 0.30599717402787 0.95725305241828 0.56250000000000 35.453 > 49 60 Cl 0.80599717402787 0.95725305241828 0.56250000000000 35.453 > 49 61 Cl 0.30599717402787 0.45725305241828 0.81250000000000 35.453 > 49 62 Cl 0.80599717402787 0.45725305241828 0.81250000000000 35.453 > 49 63 Cl 0.30599717402787 0.95725305241828 0.81250000000000 35.453 > 49 64 Cl 0.80599717402787 0.95725305241828 0.81250000000000 35.453 > 49 65 Cl 0.04274694758172 0.34874412160959 0.06250000000000 35.453 > 65 66 Cl 0.54274694758172 0.34874412160959 0.06250000000000 35.453 > 65 67 Cl 0.04274694758172 0.84874412160959 0.06250000000000 35.453 > 65 68 Cl 0.54274694758172 0.84874412160959 0.06250000000000 35.453 > 65 69 Cl 0.04274694758172 0.34874412160959 0.31250000000000 35.453 > 65 70 Cl 0.54274694758172 0.34874412160959 0.31250000000000 35.453 > 65 71 Cl 0.04274694758172 0.84874412160959 0.31250000000000 35.453 > 65 72 Cl 0.54274694758172 0.84874412160959 0.31250000000000 35.453 > 65 73 Cl 0.04274694758172 0.34874412160959 0.56250000000000 35.453 > 65 74 Cl 0.54274694758172 0.34874412160959 0.56250000000000 35.453 > 65 75 Cl 0.04274694758172 0.84874412160959 0.56250000000000 35.453 > 65 76 Cl 0.54274694758172 0.84874412160959 0.56250000000000 35.453 > 65 77 Cl 0.04274694758172 0.34874412160959 0.81250000000000 35.453 > 65 78 Cl 0.54274694758172 0.34874412160959 0.81250000000000 35.453 > 65 79 Cl 0.04274694758172 0.84874412160959 0.81250000000000 35.453 > 65 80 Cl 0.54274694758172 0.84874412160959 0.81250000000000 35.453 > 65 81 Cl 0.45725305241828 0.15125587839041 0.18750000000000 35.453 > 81 82 Cl 0.95725305241828 0.15125587839041 0.18750000000000 35.453 > 81 83 Cl 0.45725305241828 0.65125587839041 0.18750000000000 35.453 > 81 84 Cl 0.95725305241828 0.65125587839041 0.18750000000000 35.453 > 81 85 Cl 0.45725305241828 0.15125587839041 0.43750000000000 35.453 > 81 86 Cl 0.95725305241828 0.15125587839041 0.43750000000000 35.453 > 81 87 Cl 0.45725305241828 0.65125587839041 0.43750000000000 35.453 > 81 88 Cl 0.95725305241828 0.65125587839041 0.43750000000000 35.453 > 81 89 Cl 0.45725305241828 0.15125587839041 0.68750000000000 35.453 > 81 90 Cl 0.95725305241828 0.15125587839041 0.68750000000000 35.453 > 81 91 Cl 0.45725305241828 0.65125587839041 0.68750000000000 35.453 > 81 92 Cl 0.95725305241828 0.65125587839041 0.68750000000000 35.453 > 81 93 Cl 0.45725305241828 0.15125587839041 0.93750000000000 35.453 > 81 94 Cl 0.95725305241828 0.15125587839041 0.93750000000000 35.453 > 81 95 Cl 0.45725305241828 0.65125587839041 0.93750000000000 35.453 > 81 96 Cl 0.95725305241828 0.65125587839041 0.93750000000000 35.453 > 81 97 Nd 0.33333333333333 0.16666666666667 0.06250000000000 144.242 > 97 98 Nd 0.83333333333333 0.16666666666667 0.06250000000000 144.242 > 97 99 Nd 0.33333333333333 0.66666666666667 0.06250000000000 144.242 > 97 100 Nd 0.83333333333333 0.66666666666667 0.06250000000000 144.242 > 97 101 Nd 0.33333333333333 0.16666666666667 0.31250000000000 144.242 > 97 102 Nd 0.83333333333333 0.16666666666667 0.31250000000000 144.242 > 97 103 Nd 0.33333333333333 0.66666666666667 0.31250000000000 144.242 > 97 104 Nd 0.83333333333333 0.66666666666667 0.31250000000000 144.242 > 97 105 Nd 0.33333333333333 0.16666666666667 0.56250000000000 144.242 > 97 106 Nd 0.83333333333333 0.16666666666667 0.56250000000000 144.242 > 97 107 Nd 0.33333333333333 0.66666666666667 0.56250000000000 144.242 > 97 108 Nd 0.83333333333333 0.66666666666667 0.56250000000000 144.242 > 97 109 Nd 0.33333333333333 0.16666666666667 0.81250000000000 144.242 > 97 110 Nd 0.83333333333333 0.16666666666667 0.81250000000000 144.242 > 97 111 Nd 0.33333333333333 0.66666666666667 0.81250000000000 144.242 > 97 112 Nd 0.83333333333333 0.66666666666667 0.81250000000000 144.242 > 97 113 Nd 0.16666666666667 0.33333333333333 0.18750000000000 144.242 > 113 114 Nd 0.66666666666667 0.33333333333333 0.18750000000000 144.242 > 113 115 Nd 0.16666666666667 0.83333333333333 0.18750000000000 144.242 > 113 116 Nd 0.66666666666667 0.83333333333333 0.18750000000000 144.242 > 113 117 Nd 0.16666666666667 0.33333333333333 0.43750000000000 144.242 > 113 118 Nd 0.66666666666667 0.33333333333333 0.43750000000000 144.242 > 113 119 Nd 0.16666666666667 0.83333333333333 0.43750000000000 144.242 > 113 120 Nd 0.66666666666667 0.83333333333333 0.43750000000000 144.242 > 113 121 Nd 0.16666666666667 0.33333333333333 0.68750000000000 144.242 > 113 122 Nd 0.66666666666667 0.33333333333333 0.68750000000000 144.242 > 113 123 Nd 0.16666666666667 0.83333333333333 0.68750000000000 144.242 > 113 124 Nd 0.66666666666667 0.83333333333333 0.68750000000000 144.242 > 113 125 Nd 0.16666666666667 0.33333333333333 0.93750000000000 144.242 > 113 126 Nd 0.66666666666667 0.33333333333333 0.93750000000000 144.242 > 113 127 Nd 0.16666666666667 0.83333333333333 0.93750000000000 144.242 > 113 128 Nd 0.66666666666667 0.83333333333333 0.93750000000000 144.242 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8547960 -0.0000006 0.0000000 0.0000006 3.8547960 0.0000000 0.0000000 0.0000000 4.2027088 -------------------------- Born effective charges -------------------------- 1 Cl -1.4554706 0.4857511 0.0000000 0.4617767 -0.9107795 0.0000000 0.0000000 0.0000000 -1.4407408 2 Cl -0.6366607 0.0109634 0.0000000 -0.0130109 -1.7295894 0.0000000 0.0000000 0.0000000 -1.4407408 3 Cl -1.4554706 0.4857511 0.0000000 0.4617767 -0.9107795 0.0000000 0.0000000 0.0000000 -1.4407408 4 Cl -0.6366607 0.0109634 0.0000000 -0.0130109 -1.7295894 0.0000000 0.0000000 0.0000000 -1.4407408 5 Cl -1.4572439 -0.4607529 0.0000000 -0.4847273 -0.9090063 0.0000000 0.0000000 0.0000000 -1.4407408 6 Cl -1.4572439 -0.4607529 0.0000000 -0.4847273 -0.9090063 0.0000000 0.0000000 0.0000000 -1.4407408 7 Nd 3.5493753 -0.0359615 0.0000000 0.0359615 3.5493753 0.0000000 0.0000000 0.0000000 4.3222224 8 Nd 3.5493753 -0.0359615 0.0000000 0.0359615 3.5493753 0.0000000 0.0000000 0.0000000 4.3222224 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000021 (xyx) 0.00000021 (xyx) 0.00000021 (xxy) 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: 269, 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 2.32e-04 2.32e-04 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 2.630 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 7.766 ( 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 16.448 9.967 0.000) 19.232 0.528 ( 22.892 13.216 0.000) 26.433 0.740 ( 32.076 18.258 0.000) 36.909 2.599 ( -2.773 -1.601 0.000) 3.202 2.999 ( -6.560 -3.550 0.000) 7.459 3.055 ( -2.486 -1.676 0.000) 2.998 3.825 ( 4.897 2.841 0.000) 5.662 4.950 ( -2.958 -1.753 0.000) 3.438 4.982 ( -4.554 -1.854 0.000) 4.917 5.015 ( -4.347 -2.323 0.000) 4.929 5.039 ( -1.601 -1.067 0.000) 1.924 5.284 ( -12.390 -7.826 0.000) 14.655 5.434 ( -4.686 -4.543 0.000) 6.527 5.564 ( 2.895 3.435 0.000) 4.492 5.822 ( 2.985 1.732 0.000) 3.451 5.833 ( 5.418 3.006 0.000) 6.196 5.853 ( 5.525 3.182 0.000) 6.375 6.017 ( 3.242 1.640 0.000) 3.633 6.409 ( -0.042 0.020 0.000) 0.047 6.515 ( -0.330 2.033 0.000) 2.060 6.559 ( 4.710 0.834 0.000) 4.784 6.665 ( -1.856 -1.072 0.000) 2.143 7.423 ( -0.079 -0.165 0.000) 0.183 7.769 ( 0.207 0.175 0.000) 0.271 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 12.784 8.789 0.000) 15.514 1.026 ( 20.781 11.997 0.000) 23.996 1.431 ( 29.124 15.878 0.000) 33.171 2.502 ( -5.780 -3.336 0.000) 6.673 2.843 ( -6.968 -2.854 0.000) 7.530 2.964 ( -5.018 -4.083 0.000) 6.469 3.948 ( 5.469 3.361 0.000) 6.419 4.833 ( -11.625 -3.551 0.000) 12.155 4.854 ( -4.616 -3.075 0.000) 5.547 4.903 ( -5.316 -2.452 0.000) 5.854 5.016 ( -0.508 -0.508 0.000) 0.718 5.023 ( -6.714 -6.607 0.000) 9.420 5.299 ( -4.981 -4.678 0.000) 6.833 5.644 ( 2.197 2.453 0.000) 3.293 5.898 ( 3.304 1.935 0.000) 3.829 5.929 ( 3.314 1.432 0.000) 3.610 6.006 ( 7.523 4.323 0.000) 8.677 6.107 ( 5.372 1.818 0.000) 5.671 6.389 ( -1.828 -0.386 0.000) 1.868 6.531 ( -1.480 2.990 0.000) 3.336 6.603 ( -3.596 -2.076 0.000) 4.152 6.657 ( 5.095 0.686 0.000) 5.141 7.434 ( 1.732 0.328 0.000) 1.763 7.768 ( -0.691 -0.101 0.000) 0.698 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 6.443 5.209 0.000) 8.286 1.449 ( 15.829 9.137 0.000) 18.277 2.023 ( 23.990 12.191 0.000) 26.910 2.343 ( -7.746 -4.469 0.000) 8.942 2.724 ( -7.061 0.682 0.000) 7.094 2.804 ( -5.937 -7.701 0.000) 9.723 4.071 ( 5.119 3.493 0.000) 6.197 4.557 ( -12.417 -5.972 0.000) 13.779 4.760 ( -2.935 -2.176 0.000) 3.654 4.807 ( -3.390 -1.345 0.000) 3.647 4.927 ( -1.599 -1.801 0.000) 2.408 5.006 ( -0.204 -0.258 0.000) 0.329 5.195 ( -2.729 -2.638 0.000) 3.795 5.680 ( 0.697 0.348 0.000) 0.779 5.960 ( 1.957 1.154 0.000) 2.272 5.975 ( 0.947 0.867 0.000) 1.284 6.176 ( 7.174 4.123 0.000) 8.274 6.230 ( 7.237 0.425 0.000) 7.250 6.355 ( -1.756 0.360 0.000) 1.793 6.502 ( -4.498 1.582 0.000) 4.769 6.505 ( -4.882 -2.816 0.000) 5.636 6.731 ( 2.773 0.503 0.000) 2.818 7.490 ( 3.602 1.037 0.000) 3.749 7.739 ( -2.117 -0.680 0.000) 2.223 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.457 ( -0.000 -0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 5.003 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.348 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 -0.000 0.000) 0.000 6.447 ( -0.000 0.000 0.000) 0.000 6.757 ( 0.000 -0.000 0.000) 0.000 7.539 ( 0.000 0.000 0.000) 0.000 7.707 ( 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 11.641 17.988 0.000) 21.426 0.898 ( 12.478 21.614 0.000) 24.957 1.224 ( 15.109 27.625 0.000) 31.487 2.535 ( -2.871 -4.974 0.000) 5.743 2.892 ( -2.895 -6.628 0.000) 7.233 2.988 ( -3.783 -4.895 0.000) 6.187 3.914 ( 3.352 5.591 0.000) 6.518 4.873 ( -3.263 -5.333 0.000) 6.252 4.891 ( -1.512 -7.735 0.000) 7.881 4.969 ( -1.487 -4.325 0.000) 4.574 4.993 ( -1.561 -1.263 0.000) 2.008 5.080 ( -8.929 -10.828 0.000) 14.035 5.318 ( -5.419 -6.486 0.000) 8.451 5.634 ( 3.566 3.931 0.000) 5.308 5.888 ( 2.514 4.304 0.000) 4.985 5.935 ( 2.635 5.283 0.000) 5.903 5.952 ( 3.788 6.605 0.000) 7.614 6.054 ( 0.859 2.968 0.000) 3.090 6.383 ( -1.013 -2.903 0.000) 3.074 6.504 ( 1.850 -0.060 0.000) 1.851 6.623 ( -1.818 -3.150 0.000) 3.637 6.688 ( 3.580 7.803 0.000) 8.585 7.415 ( -0.557 -0.078 0.000) 0.563 7.768 ( -0.137 -0.616 0.000) 0.631 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 4.941 20.437 0.000) 21.026 1.317 ( 13.850 16.606 0.000) 21.624 1.729 ( 20.318 12.932 0.000) 24.084 2.404 ( -5.704 -6.728 0.000) 8.821 2.801 ( -2.891 -6.300 0.000) 6.932 2.838 ( -6.006 -3.132 0.000) 6.773 4.034 ( 4.406 5.195 0.000) 6.812 4.725 ( -11.860 -6.931 0.000) 13.736 4.769 ( -2.751 -4.405 0.000) 5.193 4.879 ( -4.747 -0.968 0.000) 4.844 4.880 ( -0.340 -7.903 0.000) 7.910 4.977 ( 1.202 -2.878 0.000) 3.119 5.184 ( -2.891 -5.514 0.000) 6.226 5.709 ( 0.487 3.838 0.000) 3.869 5.967 ( 1.228 4.647 0.000) 4.807 5.996 ( -0.446 3.536 0.000) 3.564 6.099 ( 6.355 4.914 0.000) 8.033 6.122 ( 4.538 1.221 0.000) 4.699 6.341 ( 0.145 -3.547 0.000) 3.550 6.533 ( 1.150 -0.900 0.000) 1.460 6.543 ( -3.437 -3.973 0.000) 5.253 6.807 ( -0.664 10.532 0.000) 10.553 7.424 ( 2.636 -0.801 0.000) 2.755 7.744 ( -0.928 -2.684 0.000) 2.840 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -6.608 19.069 0.000) 20.181 1.651 ( 7.224 10.915 0.000) 13.089 2.165 ( 22.141 2.557 0.000) 22.289 2.232 ( -4.680 -6.719 0.000) 8.188 2.558 ( -9.010 -15.839 0.000) 18.222 2.827 ( -2.834 7.606 0.000) 8.117 4.163 ( 3.619 5.934 0.000) 6.950 4.457 ( -10.448 -3.926 0.000) 11.162 4.706 ( -0.434 -2.453 0.000) 2.491 4.811 ( -2.955 1.047 0.000) 3.135 4.846 ( 3.713 -7.041 0.000) 7.960 4.972 ( 1.598 -2.877 0.000) 3.291 5.118 ( 0.257 -3.415 0.000) 3.425 5.737 ( -1.604 4.635 0.000) 4.905 5.998 ( -0.868 -0.025 0.000) 0.868 6.013 ( -0.880 3.929 0.000) 4.026 6.214 ( 5.010 -0.286 0.000) 5.018 6.247 ( 5.686 2.973 0.000) 6.417 6.324 ( 1.151 -2.210 0.000) 2.492 6.436 ( -3.755 -3.998 0.000) 5.485 6.512 ( -2.738 -0.371 0.000) 2.763 6.864 ( -4.547 10.441 0.000) 11.388 7.488 ( 4.845 -0.766 0.000) 4.905 7.687 ( -0.813 -4.817 0.000) 4.885 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -14.386 14.029 0.000) 20.094 1.651 ( -13.063 -0.797 0.000) 13.088 2.203 ( -13.575 -17.395 0.000) 22.065 2.232 ( 8.157 0.691 0.000) 8.186 2.522 ( 17.401 0.688 0.000) 17.415 2.843 ( -3.101 6.143 0.000) 6.881 4.154 ( -7.288 -0.386 0.000) 7.298 4.447 ( 7.562 6.019 0.000) 9.665 4.709 ( 2.573 -0.830 0.000) 2.704 4.806 ( 0.227 2.921 0.000) 2.930 4.858 ( 5.008 -5.517 0.000) 7.451 4.974 ( 1.810 -2.678 0.000) 3.233 5.124 ( 3.517 -1.944 0.000) 4.019 5.745 ( -3.054 4.357 0.000) 5.321 5.984 ( -0.015 -0.645 0.000) 0.645 6.013 ( -2.982 2.710 0.000) 4.029 6.248 ( -5.407 -3.423 0.000) 6.399 6.270 ( 3.484 -2.337 0.000) 4.195 6.303 ( -2.583 -3.223 0.000) 4.130 6.436 ( 5.342 1.251 0.000) 5.487 6.474 ( -0.870 1.947 0.000) 2.133 6.864 ( -6.397 8.544 0.000) 10.674 7.506 ( -1.122 -3.595 0.000) 3.766 7.676 ( 4.352 -2.175 0.000) 4.865 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -19.688 6.992 0.000) 20.893 1.317 ( -21.308 -3.694 0.000) 21.626 1.752 ( -22.326 -12.110 0.000) 25.399 2.404 ( 8.681 1.577 0.000) 8.823 2.754 ( 7.886 2.893 0.000) 8.400 2.883 ( 5.084 0.306 0.000) 5.093 4.028 ( -6.429 -0.839 0.000) 6.483 4.682 ( 10.840 6.637 0.000) 12.710 4.772 ( 5.222 -0.107 0.000) 5.223 4.871 ( 3.167 3.865 0.000) 4.997 4.919 ( 7.821 -3.138 0.000) 8.427 4.981 ( 1.903 -2.440 0.000) 3.094 5.198 ( 6.815 -1.231 0.000) 6.926 5.709 ( -4.565 1.577 0.000) 4.829 5.967 ( -4.636 1.275 0.000) 4.808 5.984 ( -1.308 1.800 0.000) 2.225 6.099 ( -7.437 -3.057 0.000) 8.040 6.169 ( -5.928 -5.438 0.000) 8.044 6.320 ( 3.836 -0.674 0.000) 3.895 6.499 ( 0.426 1.368 0.000) 1.433 6.543 ( 5.161 0.992 0.000) 5.256 6.811 ( -7.973 5.019 0.000) 9.421 7.439 ( -1.167 -3.458 0.000) 3.650 7.737 ( 3.050 -0.135 0.000) 3.053 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 12.489 17.704 0.000) 21.666 1.641 ( 9.025 15.637 0.000) 18.054 1.934 ( 2.800 9.762 0.000) 10.156 2.241 ( -5.547 -9.613 0.000) 11.099 2.539 ( -8.409 -16.876 0.000) 18.855 2.899 ( 2.180 4.926 0.000) 5.387 4.154 ( 4.756 7.382 0.000) 8.781 4.574 ( -2.925 -9.092 0.000) 9.551 4.699 ( -1.597 -2.553 0.000) 3.011 4.730 ( -5.917 -5.910 0.000) 8.363 4.856 ( -0.275 -1.215 0.000) 1.245 4.927 ( -1.344 -1.792 0.000) 2.240 5.107 ( -1.591 -2.375 0.000) 2.858 5.787 ( 1.401 3.930 0.000) 4.173 5.984 ( -0.288 -3.392 0.000) 3.404 6.054 ( 2.054 3.511 0.000) 4.068 6.199 ( 3.132 5.471 0.000) 6.304 6.215 ( -0.511 6.211 0.000) 6.232 6.283 ( 0.628 -2.088 0.000) 2.180 6.450 ( -3.078 -5.339 0.000) 6.163 6.512 ( 1.149 -1.139 0.000) 1.618 6.984 ( 4.394 6.647 0.000) 7.968 7.432 ( -0.236 2.162 0.000) 2.175 7.659 ( -2.617 -5.753 0.000) 6.320 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -12.883 20.396 0.000) 24.124 1.854 ( -5.073 8.791 0.000) 10.150 2.089 ( 4.130 -7.159 0.000) 8.265 2.177 ( 18.760 -2.615 0.000) 18.942 2.201 ( -6.923 -16.236 0.000) 17.650 2.958 ( -2.209 4.062 0.000) 4.624 4.293 ( -3.623 5.858 0.000) 6.888 4.416 ( -0.568 0.181 0.000) 0.596 4.670 ( 5.698 -8.812 0.000) 10.494 4.673 ( 0.554 -0.894 0.000) 1.052 4.843 ( -1.420 2.210 0.000) 2.627 4.909 ( 1.939 -3.170 0.000) 3.716 5.085 ( 0.312 -0.472 0.000) 0.566 5.833 ( -1.981 4.523 0.000) 4.938 5.941 ( 1.646 -4.298 0.000) 4.602 6.090 ( -1.689 2.910 0.000) 3.365 6.252 ( -0.347 2.575 0.000) 2.598 6.287 ( 0.668 -1.613 0.000) 1.746 6.288 ( -0.647 1.151 0.000) 1.320 6.363 ( 1.606 -2.799 0.000) 3.227 6.506 ( -0.767 0.052 0.000) 0.769 7.053 ( -4.259 6.877 0.000) 8.089 7.480 ( 1.089 0.214 0.000) 1.109 7.569 ( 2.368 -5.621 0.000) 6.099 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 0.000 -0.000 26.589) 26.589 0.535 ( 0.000 0.000 26.589) 26.589 0.838 ( 0.000 0.000 41.631) 41.631 2.698 ( 0.000 0.000 6.618) 6.618 3.075 ( 0.000 -0.000 -0.865) 0.865 3.075 ( -0.000 -0.000 -0.865) 0.865 3.846 ( -0.000 -0.000 8.486) 8.486 4.950 ( 0.000 0.000 -7.982) 7.982 4.950 ( 0.000 0.000 -7.982) 7.982 4.966 ( -0.000 0.000 -9.151) 9.151 4.966 ( 0.000 -0.000 -9.151) 9.151 5.451 ( 0.000 0.000 -0.801) 0.801 5.558 ( 0.000 -0.000 2.468) 2.468 5.558 ( -0.000 -0.000 2.468) 2.468 5.661 ( 0.000 0.000 -8.414) 8.414 5.661 ( 0.000 0.000 -8.414) 8.414 6.133 ( 0.000 -0.000 11.189) 11.189 6.133 ( -0.000 -0.000 11.189) 11.189 6.361 ( 0.000 -0.000 -4.122) 4.122 6.524 ( -0.000 0.000 1.508) 1.508 6.524 ( 0.000 0.000 1.508) 1.508 6.629 ( 0.000 -0.000 -5.591) 5.591 7.566 ( 0.000 0.000 -0.798) 0.798 7.753 ( 0.000 0.000 -1.351) 1.351 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 10.910 6.066 15.234) 19.695 0.660 ( 9.567 5.805 21.342) 24.098 1.215 ( 22.998 13.227 31.755) 41.380 2.657 ( -3.574 -2.063 5.614) 6.967 3.019 ( -4.651 -2.592 1.296) 5.480 3.052 ( -2.037 -1.272 0.017) 2.401 3.882 ( 2.981 1.727 5.910) 6.841 4.862 ( -4.692 -2.212 -9.159) 10.526 4.873 ( -4.015 -2.707 -10.398) 11.470 4.953 ( -5.044 -1.818 -4.185) 6.802 4.996 ( 0.595 -1.022 -5.156) 5.290 5.294 ( -8.460 -4.764 -1.119) 9.773 5.542 ( -2.284 -2.440 4.177) 5.350 5.571 ( 1.100 2.292 -1.313) 2.862 5.663 ( 0.674 0.398 -3.203) 3.297 5.711 ( 3.626 1.522 -5.796) 7.004 6.040 ( -2.223 -1.167 8.245) 8.618 6.128 ( 0.311 -0.418 5.755) 5.779 6.411 ( -0.763 1.415 -1.248) 2.035 6.510 ( -0.662 -1.144 -3.341) 3.593 6.604 ( 6.734 2.354 4.141) 8.248 6.676 ( 2.959 2.719 0.926) 4.124 7.464 ( -4.747 -2.786 2.338) 5.981 7.753 ( -0.082 -0.024 -1.669) 1.671 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 11.413 6.100 14.689) 19.576 0.952 ( 20.826 12.924 0.034) 24.510 1.736 ( 22.127 12.546 23.537) 34.655 2.541 ( -6.461 -3.804 3.953) 8.476 2.889 ( -6.324 -3.444 2.765) 7.714 2.980 ( -4.247 -2.682 2.729) 5.717 3.968 ( 4.370 2.614 2.188) 5.543 4.719 ( -10.696 -1.757 -8.774) 13.945 4.779 ( -1.755 -5.124 -7.703) 9.416 4.839 ( -4.165 -2.043 -3.646) 5.901 4.980 ( -0.151 -1.878 -3.481) 3.959 5.108 ( -8.208 -3.909 4.762) 10.263 5.404 ( -7.187 -4.167 8.091) 11.597 5.648 ( 3.149 3.601 -3.694) 6.044 5.756 ( 5.826 3.591 -8.838) 11.178 5.792 ( 4.888 0.093 -6.903) 8.459 6.020 ( -1.297 0.897 2.835) 3.244 6.145 ( 2.666 -1.813 -2.116) 3.857 6.383 ( -4.397 3.809 -0.986) 5.901 6.492 ( 0.966 -2.790 -3.105) 4.285 6.710 ( 3.159 -0.716 10.764) 11.241 6.765 ( 3.334 4.453 5.271) 7.664 7.408 ( 0.005 -0.463 -1.691) 1.753 7.743 ( -1.049 -0.420 -2.421) 2.671 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 6.183 4.176 12.667) 14.701 1.431 ( 19.778 11.237 -0.585) 22.755 2.151 ( 9.763 6.672 9.996) 15.484 2.395 ( -1.681 -2.703 6.441) 7.185 2.768 ( -3.835 -2.275 0.747) 4.521 2.847 ( -7.758 -4.064 7.139) 11.299 4.080 ( 5.430 3.340 0.968) 6.448 4.500 ( -10.760 -3.992 -4.824) 12.449 4.705 ( -1.517 -3.641 -5.187) 6.516 4.784 ( -1.182 -0.328 -2.090) 2.423 4.949 ( -2.586 -2.663 0.114) 3.714 4.980 ( -2.235 -0.251 -0.714) 2.360 5.266 ( -4.662 -2.469 6.236) 8.168 5.711 ( 1.203 1.251 0.629) 1.846 5.879 ( 5.985 -1.540 -8.370) 10.404 5.882 ( 3.635 4.180 -10.444) 11.822 5.999 ( -2.982 1.945 -1.630) 3.916 6.163 ( 1.783 -2.815 -11.803) 12.264 6.357 ( -2.418 2.953 0.585) 3.862 6.495 ( 2.109 -1.504 0.784) 2.706 6.707 ( -2.196 -0.185 14.511) 14.678 6.846 ( 2.278 1.644 7.352) 7.871 7.445 ( 3.285 1.023 -4.034) 5.302 7.706 ( -2.338 -0.948 -3.113) 4.007 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 0.000 12.224) 12.224 1.728 ( 0.000 0.000 6.130) 6.130 2.104 ( 0.000 0.000 -7.970) 7.970 2.552 ( 0.000 0.000 8.841) 8.841 2.672 ( -0.000 -0.000 13.902) 13.902 2.725 ( 0.000 -0.000 -0.282) 0.282 4.183 ( 0.000 0.000 2.082) 2.082 4.343 ( -0.000 0.000 -3.709) 3.709 4.672 ( 0.000 0.000 -4.613) 4.613 4.776 ( 0.000 0.000 0.178) 0.178 4.903 ( 0.000 0.000 -0.292) 0.292 4.970 ( 0.000 0.000 -3.068) 3.068 5.212 ( 0.000 0.000 5.078) 5.078 5.724 ( 0.000 0.000 2.151) 2.151 5.937 ( 0.000 -0.000 -11.734) 11.734 5.953 ( 0.000 -0.000 -2.885) 2.885 5.955 ( -0.000 0.000 -7.054) 7.054 6.160 ( 0.000 -0.000 -16.699) 16.699 6.352 ( 0.000 0.000 1.085) 1.085 6.516 ( 0.000 -0.000 1.701) 1.701 6.674 ( -0.000 0.000 17.104) 17.104 6.873 ( 0.000 -0.000 7.739) 7.739 7.493 ( 0.000 0.000 -4.457) 4.457 7.671 ( 0.000 0.000 -3.349) 3.349 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 10.851 19.919 1.153) 22.713 0.875 ( 9.041 14.000 15.594) 22.824 1.587 ( 12.294 21.648 26.382) 36.274 2.579 ( -3.353 -5.767 4.356) 7.967 2.936 ( -2.845 -5.388 2.724) 6.674 2.995 ( -2.843 -4.420 1.837) 5.567 3.942 ( 2.442 4.134 2.991) 5.657 4.748 ( -2.458 -7.540 -9.439) 12.329 4.834 ( -3.026 -3.372 -8.963) 10.043 4.864 ( -2.384 -4.416 -3.839) 6.319 4.985 ( -2.475 -1.046 -2.489) 3.662 5.148 ( -4.523 -8.972 2.967) 10.477 5.438 ( -4.696 -7.837 8.819) 12.698 5.623 ( 3.654 3.392 -4.490) 6.710 5.722 ( 3.091 5.223 -8.209) 10.209 5.778 ( 0.972 5.241 -5.948) 7.987 6.035 ( 0.876 -0.812 3.154) 3.373 6.131 ( -1.338 2.737 1.725) 3.501 6.340 ( 0.073 -5.882 -3.089) 6.644 6.574 ( 1.198 1.808 1.192) 2.475 6.664 ( -0.448 5.338 3.206) 6.243 6.747 ( 4.583 3.886 6.454) 8.818 7.406 ( -1.480 -2.015 -0.151) 2.505 7.746 ( -0.420 -0.949 -2.168) 2.404 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 4.470 17.406 7.988) 19.667 1.250 ( 17.215 16.069 -0.393) 23.552 1.990 ( 14.765 11.877 20.768) 28.114 2.430 ( -6.505 -7.632 2.700) 10.385 2.830 ( -5.489 -2.619 -0.776) 6.131 2.882 ( -2.765 -6.480 7.414) 10.228 4.041 ( 4.027 4.846 0.885) 6.362 4.655 ( -3.407 -5.816 -9.412) 11.577 4.674 ( -7.967 -3.955 -3.728) 9.645 4.800 ( -1.185 -1.945 -3.580) 4.243 4.937 ( -0.971 -2.122 -2.303) 3.279 5.004 ( -3.101 -6.009 4.530) 8.139 5.285 ( -3.923 -7.162 8.461) 11.759 5.717 ( 2.535 3.433 -2.824) 5.117 5.816 ( 1.753 2.463 -9.531) 9.999 5.861 ( 3.297 6.148 -8.977) 11.370 6.035 ( 0.596 -1.583 -2.862) 3.325 6.144 ( -1.230 3.240 -3.493) 4.921 6.310 ( 2.677 -5.169 -0.130) 5.822 6.568 ( -3.582 4.060 1.523) 5.624 6.708 ( 1.226 -0.334 10.917) 10.991 6.858 ( 2.111 5.846 4.753) 7.825 7.393 ( 1.791 -0.545 -2.406) 3.048 7.714 ( -1.239 -2.819 -2.848) 4.194 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -4.242 15.200 7.960) 17.675 1.671 ( 13.314 12.488 2.024) 18.366 2.150 ( -8.374 -6.527 -0.775) 10.645 2.372 ( 14.592 -0.025 13.120) 19.623 2.663 ( -6.037 -10.050 7.839) 14.103 2.825 ( -3.137 3.389 1.050) 4.736 4.171 ( 4.349 5.959 0.756) 7.416 4.429 ( -10.634 -3.091 -2.829) 11.430 4.634 ( 2.219 -3.862 -5.313) 6.933 4.787 ( 0.108 0.709 -1.959) 2.086 4.883 ( -1.297 -3.885 0.663) 4.150 4.950 ( 0.977 -2.485 -0.899) 2.818 5.185 ( -0.493 -4.811 6.381) 8.006 5.763 ( -1.064 3.746 1.120) 4.052 5.869 ( 2.870 0.789 -13.358) 13.686 5.936 ( 0.435 0.297 -6.875) 6.896 6.039 ( -0.187 1.673 -4.774) 5.062 6.136 ( -0.086 -1.559 -10.270) 10.388 6.326 ( 1.232 0.538 -0.132) 1.351 6.564 ( -1.161 3.824 5.331) 6.663 6.688 ( -1.684 -2.075 13.240) 13.507 6.919 ( -1.779 5.848 4.625) 7.665 7.450 ( 4.184 -0.130 -3.491) 5.451 7.654 ( -0.947 -4.536 -3.082) 5.565 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -11.537 10.601 8.723) 17.932 1.681 ( -17.910 -4.593 2.557) 18.665 2.113 ( 8.286 0.885 -2.070) 8.586 2.421 ( -5.583 -9.742 12.499) 16.802 2.657 ( 13.159 0.379 11.800) 17.679 2.817 ( -2.067 4.398 -2.182) 5.327 4.170 ( -7.676 -0.856 1.396) 7.848 4.402 ( 6.250 5.315 -4.140) 9.189 4.666 ( 4.559 -1.087 -4.116) 6.238 4.792 ( -1.156 0.954 -0.735) 1.670 4.871 ( 4.453 -2.221 0.363) 4.989 4.954 ( 1.556 -1.687 -1.972) 3.026 5.182 ( 4.229 -2.081 5.754) 7.438 5.762 ( -3.134 3.013 0.197) 4.352 5.887 ( -1.229 -3.053 -12.008) 12.451 5.942 ( 2.407 0.565 -8.453) 8.807 6.005 ( -5.823 1.470 -4.007) 7.220 6.154 ( 4.418 -2.207 -8.794) 10.086 6.324 ( -3.326 0.862 -2.470) 4.232 6.586 ( -2.017 3.849 4.787) 6.465 6.659 ( 2.064 -1.165 15.766) 15.943 6.915 ( -4.382 3.981 4.300) 7.317 7.465 ( -1.423 -2.861 -3.746) 4.923 7.646 ( 4.238 -1.821 -2.881) 5.438 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -16.532 5.039 9.770) 19.853 1.253 ( -23.299 -6.708 -1.196) 24.275 1.990 ( -16.759 -6.586 18.970) 26.155 2.438 ( 8.632 1.097 3.760) 9.479 2.830 ( 4.288 3.444 4.423) 7.058 2.881 ( 8.018 -0.688 2.190) 8.340 4.039 ( -6.121 -0.910 1.169) 6.297 4.581 ( 8.157 4.214 -7.654) 11.953 4.759 ( 5.637 0.551 -4.940) 7.516 4.794 ( 1.576 0.290 -2.906) 3.318 4.956 ( 4.202 -2.002 -0.740) 4.713 4.985 ( 5.907 1.167 1.836) 6.295 5.282 ( 8.268 -0.014 7.333) 11.052 5.706 ( -5.097 0.307 -3.473) 6.175 5.817 ( -3.969 -1.464 -10.082) 10.933 5.896 ( -6.630 -0.940 -5.943) 8.953 5.995 ( 2.143 1.528 -4.410) 5.136 6.227 ( -2.368 3.186 -3.681) 5.414 6.233 ( 2.556 -5.816 -1.113) 6.450 6.583 ( -2.154 3.705 3.870) 5.774 6.702 ( 2.008 -0.647 11.367) 11.561 6.847 ( -6.676 1.471 3.852) 7.847 7.406 ( -0.947 -2.476 -2.702) 3.785 7.710 ( 3.288 -0.045 -2.696) 4.252 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 13.260 14.237 6.165) 20.409 1.550 ( 5.151 17.759 -3.620) 18.842 2.164 ( 7.214 1.342 14.255) 16.033 2.257 ( -9.723 -4.855 5.560) 12.208 2.666 ( -6.859 -12.244 10.905) 17.773 2.863 ( 1.729 2.367 -3.334) 4.439 4.162 ( 4.460 7.544 0.668) 8.789 4.525 ( 3.225 -7.589 -6.475) 10.484 4.591 ( -10.673 -4.216 -3.286) 11.937 4.781 ( -0.106 0.450 -0.415) 0.621 4.891 ( 0.999 -4.816 1.210) 5.065 4.907 ( -3.671 -1.252 -0.600) 3.925 5.161 ( -2.527 -4.676 6.163) 8.139 5.790 ( 1.714 3.815 -3.183) 5.256 5.864 ( 1.375 1.633 -9.932) 10.159 5.956 ( -1.445 1.612 -7.923) 8.214 5.996 ( 2.536 0.419 -8.525) 8.904 6.136 ( -1.829 -4.053 -3.315) 5.547 6.339 ( 2.838 6.581 -0.946) 7.229 6.606 ( -1.180 0.693 7.908) 8.026 6.669 ( 0.213 -3.505 12.473) 12.958 6.981 ( 3.752 5.448 -0.023) 6.615 7.408 ( 0.143 2.387 -1.988) 3.110 7.630 ( -2.621 -5.514 -2.703) 6.677 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -10.740 16.981 1.227) 20.130 1.889 ( 3.649 6.614 3.835) 8.471 1.960 ( -2.281 -10.178 -4.781) 11.474 2.357 ( 5.374 -2.602 15.453) 16.566 2.456 ( 2.120 -7.378 17.127) 18.769 2.897 ( -1.570 2.528 -5.839) 6.554 4.302 ( -2.671 5.819 0.835) 6.456 4.394 ( -2.914 0.845 -2.751) 4.096 4.533 ( 5.717 -6.640 -5.706) 10.456 4.801 ( 1.496 -0.717 3.594) 3.959 4.832 ( -2.244 0.937 -0.935) 2.605 4.893 ( 2.270 -3.077 -1.273) 4.030 5.115 ( 0.985 -1.808 4.650) 5.086 5.834 ( -0.933 2.832 -2.404) 3.830 5.880 ( -0.140 -1.216 -8.813) 8.897 5.941 ( -1.207 2.758 -11.667) 12.049 6.042 ( 3.137 -4.732 -8.167) 9.947 6.081 ( -1.211 0.587 -3.185) 3.458 6.418 ( -2.255 5.031 -3.363) 6.458 6.605 ( 1.212 1.024 11.582) 11.690 6.629 ( -0.406 -3.200 12.571) 12.979 7.040 ( -3.041 4.820 -1.121) 5.808 7.456 ( 0.454 0.891 -2.153) 2.374 7.546 ( 2.276 -5.130 -2.101) 5.993 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.000 0.000 24.857) 24.857 1.047 ( 0.000 -0.000 24.857) 24.857 1.638 ( -0.000 -0.000 38.701) 38.701 2.875 ( 0.000 -0.000 10.734) 10.734 3.050 ( 0.000 -0.000 -1.705) 1.705 3.050 ( -0.000 -0.000 -1.705) 1.705 4.084 ( 0.000 0.000 15.085) 15.085 4.750 ( -0.000 -0.000 -11.884) 11.884 4.750 ( 0.000 0.000 -11.884) 11.884 4.754 ( 0.000 0.000 -10.844) 10.844 4.754 ( -0.000 0.000 -10.844) 10.844 5.431 ( 0.000 0.000 -1.163) 1.163 5.488 ( 0.000 0.000 -8.984) 8.984 5.488 ( -0.000 -0.000 -8.984) 8.984 5.575 ( 0.000 0.000 -1.229) 1.229 5.575 ( 0.000 0.000 -1.229) 1.229 6.247 ( 0.000 -0.000 -7.182) 7.182 6.359 ( 0.000 -0.000 11.137) 11.137 6.359 ( 0.000 0.000 11.137) 11.137 6.476 ( 0.000 -0.000 -9.414) 9.414 6.574 ( -0.000 -0.000 3.619) 3.619 6.574 ( 0.000 0.000 3.619) 3.619 7.539 ( 0.000 -0.000 -2.054) 2.054 7.707 ( 0.000 -0.000 -3.430) 3.430 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -1.658 -0.994 24.659) 24.735 1.112 ( 5.426 3.163 23.143) 23.980 1.863 ( 15.816 9.145 32.660) 37.423 2.801 ( -5.569 -3.238 7.963) 10.242 3.013 ( -3.362 -1.960 -1.580) 4.200 3.077 ( 1.356 0.814 2.201) 2.710 4.055 ( -1.885 -1.093 10.863) 11.080 4.650 ( -5.474 -1.465 -11.133) 12.493 4.676 ( -1.228 -2.859 -8.796) 9.330 4.810 ( -1.747 1.767 -9.267) 9.595 4.838 ( 3.808 -0.342 -9.791) 10.511 5.232 ( -6.420 -3.320 -4.200) 8.360 5.468 ( 0.124 -0.328 -8.680) 8.687 5.535 ( -1.385 0.363 -2.825) 3.167 5.614 ( 1.617 0.040 -2.351) 2.854 5.683 ( 4.855 2.623 -1.141) 5.635 6.147 ( -5.781 -2.289 1.261) 6.344 6.249 ( -5.226 -7.992 6.232) 11.402 6.366 ( -6.646 7.061 -2.613) 10.042 6.461 ( 5.537 -5.185 0.026) 7.585 6.662 ( 5.380 6.412 2.678) 8.788 6.703 ( 7.633 2.661 1.927) 8.310 7.489 ( -3.674 -2.128 0.230) 4.252 7.701 ( -0.617 -0.350 -3.710) 3.777 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 12.223 6.876 14.040) 19.844 1.268 ( 7.556 4.445 19.945) 21.786 2.230 ( 14.440 8.955 24.835) 30.091 2.648 ( -7.120 -4.866 6.236) 10.643 2.896 ( -6.486 -3.928 -1.354) 7.702 3.086 ( -0.965 -0.180 6.371) 6.446 4.037 ( 0.953 0.527 4.477) 4.607 4.531 ( -7.042 -1.259 -9.529) 11.915 4.648 ( 0.733 -3.336 -4.797) 5.889 4.738 ( -4.013 -1.498 -6.039) 7.403 4.866 ( 0.793 -1.098 -7.432) 7.554 5.156 ( -4.208 -0.161 -0.557) 4.248 5.490 ( 0.798 2.384 -7.491) 7.901 5.529 ( -3.776 -0.562 0.540) 3.855 5.595 ( 2.695 -0.181 -5.897) 6.486 5.748 ( 4.240 -2.509 -2.046) 5.335 6.038 ( -6.787 0.921 -1.818) 7.087 6.097 ( -3.555 -7.145 1.197) 8.069 6.354 ( -4.038 9.275 -1.780) 10.272 6.496 ( 5.817 -7.278 2.440) 9.631 6.821 ( 3.256 7.992 0.372) 8.638 6.848 ( 7.802 0.364 3.008) 8.369 7.406 ( -3.030 -1.903 1.511) 3.884 7.676 ( -1.652 -0.874 -4.250) 4.643 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 5.295 3.478 17.941) 19.027 1.468 ( 19.801 10.641 4.989) 23.026 2.304 ( -12.811 -5.069 5.263) 14.748 2.626 ( 8.485 2.752 14.134) 16.713 2.765 ( -2.814 -2.701 0.744) 3.971 3.037 ( -4.050 -1.146 10.149) 10.987 4.104 ( 4.665 2.741 0.878) 5.481 4.390 ( -7.360 -2.365 -6.421) 10.049 4.606 ( -1.347 -2.812 -3.343) 4.571 4.716 ( 1.511 0.228 -4.725) 4.966 4.869 ( 1.684 -1.577 -5.084) 5.583 5.037 ( -7.954 -1.067 3.574) 8.786 5.404 ( -5.908 -1.460 6.752) 9.090 5.554 ( 2.713 3.005 -10.860) 11.590 5.720 ( 6.738 3.085 -9.729) 12.230 5.789 ( 5.752 -6.097 -5.335) 9.936 5.931 ( -7.373 2.403 -3.805) 8.638 5.981 ( -4.295 -3.469 -2.407) 6.023 6.384 ( -1.904 5.984 1.963) 6.580 6.522 ( 4.310 -4.901 1.545) 6.707 6.915 ( 1.360 3.776 4.216) 5.821 6.952 ( 3.228 0.462 3.330) 4.661 7.371 ( 0.422 -0.280 -2.050) 2.112 7.629 ( -2.414 -1.173 -4.289) 5.059 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 206 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 0.000 0.000 17.671) 17.671 1.880 ( -0.000 -0.000 8.774) 8.774 1.967 ( 0.000 0.000 -5.255) 5.255 2.676 ( 0.000 0.000 0.211) 0.211 2.816 ( 0.000 0.000 11.668) 11.668 2.960 ( -0.000 -0.000 14.143) 14.143 4.217 ( 0.000 0.000 -0.058) 0.058 4.257 ( -0.000 -0.000 -4.928) 4.928 4.579 ( 0.000 0.000 -3.136) 3.136 4.741 ( 0.000 0.000 -4.780) 4.780 4.902 ( 0.000 0.000 0.377) 0.377 4.923 ( -0.000 0.000 -0.043) 0.043 5.342 ( 0.000 0.000 7.439) 7.439 5.600 ( 0.000 0.000 -11.276) 11.276 5.811 ( -0.000 0.000 -16.641) 16.641 5.846 ( 0.000 -0.000 -5.292) 5.292 5.863 ( 0.000 -0.000 2.252) 2.252 5.886 ( -0.000 0.000 -4.337) 4.337 6.397 ( 0.000 0.000 3.533) 3.533 6.537 ( 0.000 -0.000 0.392) 0.392 6.945 ( 0.000 0.000 9.001) 9.001 6.976 ( 0.000 -0.000 1.873) 1.873 7.385 ( 0.000 0.000 -5.257) 5.257 7.595 ( 0.000 0.000 -3.733) 3.733 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 4.157 7.411 17.806) 19.730 1.241 ( 5.403 9.250 20.010) 22.697 2.133 ( 9.394 15.811 27.517) 33.097 2.693 ( -4.506 -7.208 6.353) 10.612 2.937 ( -3.417 -5.691 -1.615) 6.831 3.085 ( -0.120 -0.627 5.497) 5.534 4.035 ( -0.063 -0.066 6.012) 6.013 4.549 ( -1.999 -6.541 -10.040) 12.148 4.677 ( -2.646 0.478 -6.503) 7.037 4.750 ( -0.764 -3.864 -6.637) 7.717 4.880 ( -0.934 1.383 -7.446) 7.630 5.156 ( -0.840 -4.803 -1.621) 5.139 5.466 ( 1.443 0.908 -9.088) 9.247 5.538 ( 0.283 -0.090 -4.124) 4.135 5.621 ( -0.673 -2.443 0.768) 2.648 5.724 ( -1.294 4.666 -2.267) 5.347 6.060 ( -2.963 -9.270 0.984) 9.782 6.156 ( -3.948 2.539 0.704) 4.746 6.311 ( 5.171 -7.706 0.577) 9.298 6.545 ( -3.797 7.942 -2.691) 9.205 6.724 ( 5.671 2.831 3.106) 7.059 6.840 ( 3.553 7.382 1.791) 8.386 7.426 ( -2.155 -3.587 1.782) 4.549 7.683 ( -0.834 -1.529 -4.093) 4.448 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 12.893 11.903 8.716) 19.592 1.443 ( 5.454 12.169 15.231) 20.244 2.428 ( 5.683 9.887 20.796) 23.718 2.505 ( -4.672 -9.536 5.348) 11.889 2.806 ( -4.939 -4.548 -1.543) 6.889 3.052 ( -1.255 -3.690 8.764) 9.592 4.073 ( 2.706 3.359 2.129) 4.810 4.454 ( -2.758 -5.576 -10.712) 12.388 4.611 ( -3.742 -1.399 -2.464) 4.694 4.711 ( -0.694 -0.164 -4.065) 4.127 4.859 ( -1.539 -0.113 -5.305) 5.525 5.083 ( -1.744 -6.743 2.900) 7.545 5.455 ( -3.367 -6.963 7.172) 10.548 5.538 ( 3.000 2.376 -8.766) 9.565 5.660 ( 2.948 6.383 -10.623) 12.739 5.732 ( -1.056 1.809 -7.364) 7.656 5.927 ( -2.212 -6.601 -1.860) 7.206 6.142 ( -4.961 5.332 1.277) 7.395 6.325 ( 5.226 -7.837 1.399) 9.523 6.557 ( -3.382 8.908 -2.475) 9.844 6.851 ( 6.220 0.017 3.534) 7.154 6.946 ( 1.894 4.211 2.054) 5.054 7.370 ( -1.043 -1.099 0.846) 1.735 7.641 ( -1.598 -2.842 -4.282) 5.382 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 1.604 8.142 13.185) 15.580 1.735 ( 15.190 13.898 4.492) 21.073 2.162 ( -17.580 -8.792 2.235) 19.783 2.671 ( 5.178 1.370 10.272) 11.585 2.724 ( 2.728 -1.040 4.551) 5.407 2.971 ( -2.550 -5.732 11.632) 13.216 4.182 ( 4.637 5.053 -0.339) 6.867 4.329 ( -6.797 -3.026 -7.681) 10.694 4.556 ( 0.547 -3.076 -1.483) 3.458 4.735 ( 1.708 1.908 -3.223) 4.117 4.837 ( 0.337 -1.450 -3.142) 3.477 4.980 ( -3.046 -4.257 2.809) 5.941 5.347 ( -1.998 -3.985 9.136) 10.166 5.608 ( 2.805 1.475 -9.022) 9.562 5.697 ( -0.896 -1.220 -12.686) 12.776 5.825 ( 5.234 4.819 -12.084) 14.023 5.851 ( -0.691 -2.192 0.583) 2.371 6.078 ( -7.821 4.440 -0.302) 8.998 6.326 ( 2.204 -5.044 0.670) 5.545 6.606 ( -1.090 7.832 0.133) 7.909 6.908 ( 1.931 -2.778 7.023) 7.796 6.989 ( 0.278 1.657 1.231) 2.083 7.378 ( 1.187 1.134 -2.771) 3.221 7.583 ( -0.843 -3.534 -3.540) 5.073 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -7.980 2.395 12.606) 15.110 1.752 ( -20.358 -5.879 5.270) 21.836 2.130 ( 15.700 9.436 3.195) 18.593 2.663 ( -0.811 -2.070 6.070) 6.464 2.783 ( -1.962 -2.274 5.477) 6.246 2.939 ( 6.392 -1.609 13.771) 15.267 4.183 ( -7.084 -1.607 -1.672) 7.454 4.308 ( 4.971 3.235 -4.477) 7.431 4.576 ( 3.784 -0.607 -3.822) 5.413 4.747 ( -1.878 0.321 -4.392) 4.788 4.891 ( 7.273 -0.703 2.330) 7.669 4.913 ( -1.717 -0.880 -1.490) 2.438 5.329 ( 2.995 -0.791 8.079) 8.653 5.604 ( -4.282 -0.056 -11.575) 12.342 5.724 ( 5.993 -2.052 -10.605) 12.352 5.787 ( -2.007 -2.665 -3.194) 4.618 5.961 ( -3.535 2.008 -0.695) 4.125 6.005 ( 0.671 7.694 -6.672) 10.206 6.299 ( -0.129 -4.137 0.062) 4.140 6.649 ( -2.710 6.676 2.159) 7.522 6.881 ( -0.221 -4.769 4.994) 6.909 6.992 ( -1.234 0.480 2.735) 3.038 7.387 ( -1.191 -0.024 -3.013) 3.240 7.578 ( 3.362 -1.264 -3.430) 4.967 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -16.563 -5.268 8.099) 19.175 1.445 ( -13.735 1.183 16.070) 21.173 2.365 ( -2.238 2.424 15.546) 15.892 2.571 ( 1.511 -3.278 10.887) 11.470 2.813 ( 5.741 1.558 -2.716) 6.539 3.040 ( 4.663 0.016 9.446) 10.534 4.072 ( -4.193 -0.634 1.825) 4.617 4.422 ( 6.094 1.546 -7.978) 10.158 4.650 ( 3.960 0.258 -5.310) 6.629 4.719 ( -0.924 0.187 -3.965) 4.075 4.888 ( -0.237 -0.275 -5.128) 5.141 5.034 ( 8.163 0.576 2.273) 8.493 5.426 ( 7.275 1.289 5.213) 9.042 5.521 ( -4.317 -0.036 -10.397) 11.258 5.683 ( -5.931 -1.293 -8.448) 10.403 5.807 ( 1.027 -4.015 -2.582) 4.883 5.911 ( 3.118 1.314 -1.695) 3.785 6.142 ( 2.095 9.700 -3.675) 10.583 6.244 ( -0.001 -5.565 0.960) 5.647 6.640 ( -4.227 3.167 1.928) 5.623 6.808 ( -3.063 -4.359 0.571) 5.358 6.951 ( -4.256 -0.111 3.419) 5.460 7.376 ( 1.092 -0.018 0.631) 1.262 7.638 ( 3.414 0.119 -4.246) 5.449 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 8.892 14.767 4.208) 17.744 1.689 ( 6.031 12.286 10.795) 17.431 2.269 ( -5.300 -14.056 3.574) 15.441 2.597 ( 1.945 6.632 19.705) 20.882 2.748 ( -2.699 -0.656 -5.379) 6.054 2.935 ( -2.550 -7.932 12.671) 15.165 4.167 ( 3.470 5.986 -1.067) 7.001 4.362 ( -0.229 -3.499 -8.627) 9.312 4.547 ( -4.737 -4.895 -1.911) 7.075 4.739 ( 0.476 2.616 -2.591) 3.713 4.858 ( -2.642 -0.090 -2.480) 3.625 4.940 ( -0.002 -6.643 2.477) 7.090 5.329 ( -1.731 -4.668 9.072) 10.348 5.591 ( 0.893 2.995 -9.240) 9.755 5.718 ( -1.723 -4.081 -11.347) 12.181 5.784 ( 4.894 5.075 -7.752) 10.479 5.902 ( -4.037 4.691 -0.532) 6.212 6.120 ( -0.090 -7.992 0.079) 7.993 6.289 ( 2.943 3.995 -3.019) 5.808 6.698 ( -0.919 5.195 1.073) 5.384 6.840 ( 2.371 -1.299 3.843) 4.699 6.995 ( 0.713 1.369 0.828) 1.752 7.379 ( 0.482 1.993 -0.182) 2.058 7.566 ( -2.258 -4.499 -3.371) 6.058 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -6.422 10.360 6.615) 13.868 1.920 ( 4.739 -2.032 1.203) 5.294 2.013 ( -3.358 -0.445 7.555) 8.279 2.686 ( -3.544 0.916 7.934) 8.737 2.737 ( 5.722 2.133 4.360) 7.503 2.826 ( 1.094 -7.836 13.362) 15.529 4.263 ( 0.056 0.755 -10.162) 10.190 4.320 ( -3.839 4.164 0.152) 5.666 4.469 ( 4.108 -5.400 -1.101) 6.874 4.786 ( -0.703 2.224 -3.182) 3.945 4.820 ( 0.665 0.257 -0.429) 0.832 4.892 ( 0.819 -3.934 1.523) 4.298 5.287 ( 0.622 -1.570 11.188) 11.315 5.628 ( 1.192 1.058 -9.280) 9.416 5.664 ( -0.539 -2.260 -12.374) 12.590 5.860 ( -5.739 4.022 -3.329) 7.759 5.944 ( 6.916 5.040 -5.809) 10.343 6.023 ( -1.679 -7.970 -0.377) 8.153 6.338 ( -2.019 3.270 -3.813) 5.413 6.737 ( -1.187 5.040 2.738) 5.857 6.832 ( 0.911 -4.248 5.827) 7.269 7.010 ( -0.297 0.534 -2.174) 2.258 7.415 ( -0.919 2.411 -1.323) 2.900 7.503 ( 1.918 -3.911 -1.857) 4.736 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -0.000 -0.000 22.154) 22.154 1.514 ( -0.000 0.000 22.154) 22.154 2.357 ( 0.000 0.000 33.452) 33.452 3.004 ( 0.000 0.000 -3.091) 3.091 3.004 ( 0.000 -0.000 -3.091) 3.091 3.105 ( 0.000 0.000 11.998) 11.998 4.420 ( 0.000 0.000 18.178) 18.178 4.517 ( 0.000 -0.000 -11.065) 11.065 4.517 ( -0.000 -0.000 -11.065) 11.065 4.547 ( 0.000 0.000 -9.549) 9.549 4.547 ( 0.000 0.000 -9.549) 9.549 5.308 ( -0.000 -0.000 -8.900) 8.900 5.308 ( -0.000 0.000 -8.900) 8.900 5.410 ( -0.000 0.000 -0.917) 0.917 5.505 ( 0.000 -0.000 -5.643) 5.643 5.505 ( 0.000 0.000 -5.643) 5.643 6.088 ( 0.000 -0.000 -8.519) 8.519 6.271 ( -0.000 0.000 -10.881) 10.881 6.562 ( 0.000 0.000 9.190) 9.190 6.562 ( 0.000 -0.000 9.190) 9.190 6.662 ( 0.000 0.000 4.920) 4.920 6.662 ( -0.000 0.000 4.920) 4.920 7.483 ( 0.000 -0.000 -3.536) 3.536 7.616 ( -0.000 0.000 -5.683) 5.683 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -3.544 -1.999 23.041) 23.398 1.556 ( 3.599 2.020 21.347) 21.742 2.482 ( 9.373 5.449 29.214) 31.161 2.909 ( -6.278 -3.807 1.345) 7.465 2.965 ( -3.572 -1.891 -3.339) 5.243 3.162 ( 2.929 1.676 7.369) 8.105 4.241 ( -8.348 -4.784 4.743) 10.727 4.446 ( -4.118 -1.725 -9.269) 10.288 4.543 ( 2.521 -2.289 -5.437) 6.415 4.609 ( 0.265 5.348 -10.349) 11.652 4.695 ( 7.301 1.790 -0.447) 7.531 5.144 ( -6.080 -2.472 -4.500) 7.958 5.282 ( -0.290 -1.539 -9.346) 9.477 5.464 ( -2.815 2.849 -4.230) 5.825 5.512 ( 2.106 -3.009 -7.700) 8.531 5.623 ( 7.102 4.229 -4.680) 9.498 6.084 ( -0.510 0.313 -6.097) 6.126 6.251 ( -1.658 -2.349 -5.146) 5.895 6.425 ( -10.566 -1.842 7.452) 13.060 6.531 ( 2.063 -3.241 5.848) 6.997 6.723 ( 1.946 3.954 3.288) 5.499 6.753 ( 5.999 1.840 2.973) 6.943 7.474 ( -0.901 -0.541 -1.759) 2.050 7.607 ( -0.785 -0.441 -5.604) 5.676 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 3.283 2.207 19.365) 19.765 1.665 ( 5.875 2.908 19.610) 20.677 2.653 ( -3.534 -0.146 12.577) 13.065 2.779 ( 1.990 -1.933 9.578) 9.971 2.859 ( -4.883 -1.452 -1.214) 5.237 3.209 ( 1.216 0.684 6.440) 6.589 4.107 ( -3.471 -1.411 1.488) 4.032 4.351 ( -4.384 -3.006 -8.497) 10.023 4.570 ( 3.518 -2.875 -5.249) 6.942 4.629 ( -3.856 4.647 -5.285) 8.024 4.759 ( 2.735 -2.264 0.441) 3.578 5.105 ( -0.795 2.545 -3.818) 4.656 5.334 ( 5.923 1.560 -8.595) 10.554 5.425 ( -5.887 5.464 -4.704) 9.308 5.509 ( 2.583 -5.008 -8.183) 9.935 5.697 ( 1.924 -4.437 -2.208) 5.317 6.036 ( -6.223 1.022 1.365) 6.453 6.166 ( -5.837 -7.552 4.754) 10.663 6.305 ( -2.071 8.579 -2.964) 9.310 6.559 ( 5.567 -7.120 3.593) 9.726 6.802 ( 1.569 6.712 -1.353) 7.025 6.865 ( 5.164 1.265 -0.751) 5.370 7.438 ( -2.142 -1.585 0.952) 2.830 7.582 ( -1.445 -0.641 -4.999) 5.243 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 11.598 8.000 10.387) 17.504 1.792 ( 5.918 1.430 18.305) 19.290 2.385 ( -16.115 -8.356 3.016) 18.402 2.718 ( -4.470 -2.252 -0.523) 5.032 2.958 ( 6.938 3.228 13.197) 15.255 3.217 ( -0.509 -0.137 7.864) 7.882 4.087 ( 0.199 2.205 -2.672) 3.470 4.242 ( -3.642 -4.900 -7.947) 10.021 4.595 ( -0.415 -1.585 -0.076) 1.640 4.600 ( -0.204 1.930 -6.338) 6.628 4.816 ( 5.305 0.931 1.420) 5.570 5.086 ( -4.398 -0.531 0.827) 4.507 5.373 ( -2.663 4.583 -7.326) 9.043 5.421 ( -1.879 2.142 -9.147) 9.581 5.566 ( 6.258 0.269 -2.973) 6.933 5.660 ( 5.484 -10.514 -1.809) 11.996 5.950 ( -4.492 1.555 2.848) 5.542 5.977 ( -9.925 -1.538 1.889) 10.219 6.406 ( 1.072 9.262 -0.905) 9.368 6.557 ( 4.109 -9.953 2.346) 11.021 6.899 ( 1.811 5.911 -3.482) 7.095 6.948 ( 3.232 0.636 -4.043) 5.215 7.378 ( -2.242 -2.155 1.560) 3.479 7.551 ( -1.389 -0.414 -3.416) 3.711 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 0.000 0.000 12.527) 12.527 1.932 ( 0.000 0.000 5.304) 5.304 2.063 ( -0.000 -0.000 9.255) 9.255 2.664 ( 0.000 0.000 -0.622) 0.622 3.042 ( 0.000 -0.000 9.621) 9.621 3.205 ( 0.000 0.000 10.164) 10.164 4.139 ( 0.000 0.000 -6.775) 6.775 4.147 ( -0.000 -0.000 -5.769) 5.769 4.580 ( 0.000 -0.000 1.013) 1.013 4.612 ( 0.000 0.000 -7.177) 7.177 4.930 ( -0.000 -0.000 3.498) 3.498 4.973 ( 0.000 0.000 4.350) 4.350 5.391 ( 0.000 0.000 -10.128) 10.128 5.401 ( 0.000 -0.000 -8.676) 8.676 5.586 ( 0.000 0.000 1.364) 1.364 5.746 ( 0.000 0.000 -3.233) 3.233 5.832 ( 0.000 0.000 -0.597) 0.597 5.920 ( 0.000 -0.000 2.499) 2.499 6.484 ( 0.000 0.000 4.797) 4.797 6.520 ( 0.000 0.000 -2.474) 2.474 6.950 ( 0.000 0.000 -3.734) 3.734 6.980 ( 0.000 0.000 -5.205) 5.205 7.343 ( 0.000 0.000 1.064) 1.064 7.535 ( 0.000 0.000 -2.359) 2.359 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.352 0.273 21.486) 21.490 1.638 ( 3.229 6.106 19.557) 20.741 2.648 ( 6.269 8.895 23.540) 25.934 2.787 ( -6.015 -7.176 2.173) 9.613 2.889 ( -2.569 -5.950 -3.008) 7.145 3.199 ( 0.847 1.523 6.520) 6.749 4.137 ( -2.180 -4.436 2.889) 5.725 4.359 ( -3.347 -5.578 -9.070) 11.162 4.548 ( -2.312 0.640 -7.038) 7.436 4.660 ( 6.372 1.012 -4.451) 7.839 4.758 ( -3.049 3.376 -0.412) 4.568 5.120 ( 3.430 -1.065 -1.464) 3.878 5.270 ( -2.462 1.212 -9.769) 10.147 5.377 ( 1.319 -2.850 -9.827) 10.317 5.624 ( 3.537 -1.306 -2.608) 4.585 5.655 ( -4.977 6.769 -4.446) 9.505 6.088 ( 3.233 -6.715 -0.462) 7.467 6.150 ( -7.426 0.299 0.236) 7.435 6.353 ( 5.476 -9.363 2.937) 11.238 6.522 ( -7.290 6.538 1.500) 9.907 6.781 ( 5.404 1.093 1.998) 5.865 6.840 ( 1.758 5.861 -0.815) 6.173 7.452 ( -1.136 -1.600 0.407) 2.004 7.588 ( -0.737 -1.491 -5.273) 5.529 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 7.796 6.523 15.302) 18.370 1.765 ( 3.398 7.171 16.602) 18.401 2.555 ( -11.762 -8.812 1.706) 14.795 2.745 ( -2.941 -4.466 -0.408) 5.363 2.866 ( 6.343 3.804 16.219) 17.826 3.210 ( 0.115 -0.906 7.151) 7.209 4.103 ( 0.410 0.234 0.264) 0.540 4.238 ( -3.628 -5.602 -10.532) 12.469 4.541 ( 1.022 -1.115 -5.135) 5.353 4.704 ( -4.226 2.332 1.974) 5.215 4.757 ( 2.840 2.182 -2.604) 4.428 5.112 ( -1.259 -3.714 -0.171) 3.925 5.370 ( 10.937 1.221 -8.264) 13.762 5.396 ( 0.841 0.520 -11.126) 11.170 5.584 ( -4.701 -0.175 -3.099) 5.633 5.610 ( -5.851 3.406 1.827) 7.012 5.956 ( -3.605 -6.596 3.407) 8.253 6.167 ( -3.631 4.362 1.184) 5.798 6.345 ( 6.473 -10.879 -0.914) 12.692 6.499 ( -2.631 8.389 -1.249) 8.881 6.882 ( 4.934 0.515 -0.318) 4.971 6.920 ( 1.574 3.895 -3.460) 5.443 7.405 ( -2.487 -1.287 1.412) 3.136 7.557 ( -0.825 -1.971 -3.856) 4.408 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 12.613 7.193 10.855) 18.129 1.864 ( 0.288 6.551 10.248) 12.166 2.239 ( -15.081 -5.859 5.320) 17.032 2.648 ( -1.047 -5.059 -2.680) 5.820 3.000 ( 4.692 1.445 13.122) 14.010 3.189 ( -0.024 -2.867 9.583) 10.003 4.107 ( 0.586 -5.353 -8.510) 10.070 4.175 ( -1.071 4.529 -5.193) 6.973 4.536 ( 1.075 -3.645 -3.614) 5.244 4.673 ( -2.867 3.529 -1.351) 4.744 4.842 ( 5.780 1.446 4.392) 7.402 5.024 ( -3.939 -5.219 1.112) 6.632 5.393 ( -1.277 -0.633 -12.060) 12.144 5.492 ( -5.568 2.155 -3.508) 6.925 5.559 ( 4.411 0.324 5.171) 6.804 5.613 ( 5.962 4.328 -5.865) 9.417 5.864 ( -1.948 -2.716 0.461) 3.374 6.077 ( -9.701 4.193 0.200) 10.570 6.347 ( 4.853 -10.046 0.675) 11.177 6.588 ( 1.607 8.754 -1.525) 9.030 6.945 ( -0.159 -1.996 -3.288) 3.850 6.952 ( 2.596 0.105 -3.645) 4.477 7.364 ( -1.578 1.202 0.838) 2.153 7.527 ( -0.187 -2.029 -2.141) 2.956 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -11.111 -5.055 9.553) 15.501 1.927 ( -8.184 0.674 12.509) 14.963 2.214 ( 13.378 10.014 4.679) 17.354 2.643 ( 4.575 -1.742 -2.553) 5.521 3.011 ( -3.001 -2.899 11.680) 12.403 3.185 ( 2.428 -1.532 10.527) 10.911 4.068 ( 0.532 -2.547 -8.220) 8.622 4.225 ( 0.974 3.198 -4.881) 5.916 4.525 ( 2.221 -3.313 -3.570) 5.353 4.669 ( -1.783 3.672 -1.377) 4.308 4.897 ( -5.163 -3.641 0.039) 6.318 4.975 ( 7.643 0.673 6.134) 9.823 5.346 ( -3.432 -0.225 -13.081) 13.526 5.427 ( -2.477 0.453 -1.898) 3.153 5.619 ( -0.728 1.919 0.792) 2.200 5.736 ( 8.200 -5.258 0.542) 9.756 5.880 ( -1.885 10.502 -5.080) 11.817 5.971 ( -2.782 1.085 0.687) 3.064 6.315 ( 1.587 -7.239 1.028) 7.482 6.680 ( -0.667 6.904 0.989) 7.006 6.873 ( -2.540 -6.098 -3.917) 7.680 6.973 ( -0.086 -0.674 -4.954) 5.000 7.377 ( 0.466 2.531 1.390) 2.925 7.521 ( 1.547 -1.242 -2.434) 3.140 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -9.055 -2.828 15.037) 17.779 1.780 ( -8.848 -0.438 16.995) 19.165 2.537 ( 12.957 6.211 3.497) 14.788 2.750 ( 7.595 0.966 -2.966) 8.210 2.874 ( -7.875 -4.367 16.310) 18.630 3.209 ( 0.876 -0.461 7.624) 7.688 4.079 ( 1.326 1.114 -1.940) 2.601 4.271 ( 4.307 -1.521 -7.137) 8.474 4.542 ( 1.954 -1.550 -5.818) 6.330 4.682 ( -2.215 4.184 -0.144) 4.736 4.800 ( -2.442 -1.590 -2.161) 3.628 5.081 ( 3.519 0.595 2.808) 4.541 5.293 ( -1.238 -1.237 -11.498) 11.630 5.402 ( -2.147 -0.733 -7.975) 8.291 5.581 ( -1.156 1.089 -0.880) 1.816 5.786 ( -1.857 -5.711 -1.918) 6.305 5.912 ( 5.646 5.576 2.444) 8.303 6.098 ( 5.895 7.619 -0.358) 9.640 6.266 ( -0.369 -3.556 0.977) 3.706 6.657 ( -3.749 -4.806 -0.019) 6.096 6.799 ( -2.446 1.556 -0.442) 2.932 6.933 ( -3.642 -0.763 -4.357) 5.730 7.415 ( 1.851 0.887 2.119) 2.950 7.551 ( 2.376 0.023 -4.298) 4.911 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 7.731 11.458 10.421) 17.310 1.921 ( 2.306 7.765 12.205) 14.649 2.346 ( -5.650 -12.129 3.835) 13.919 2.620 ( -3.632 -6.631 -5.833) 9.549 2.964 ( 2.217 5.091 15.871) 16.814 3.168 ( -1.650 -3.246 10.086) 10.723 4.056 ( -0.477 -3.431 -9.531) 10.141 4.239 ( -0.159 3.991 -4.213) 5.805 4.493 ( -1.329 -3.842 -4.583) 6.126 4.727 ( 1.516 0.574 2.455) 2.942 4.814 ( -1.729 2.995 -1.670) 3.840 5.004 ( -0.996 -5.703 3.557) 6.795 5.394 ( 4.112 1.673 -6.730) 8.062 5.434 ( 3.767 2.312 -5.833) 7.318 5.618 ( -1.032 4.037 -4.704) 6.284 5.647 ( -5.348 -2.149 4.825) 7.517 5.907 ( -3.960 2.656 -0.120) 4.770 6.110 ( 5.358 -11.983 -1.601) 13.223 6.243 ( -0.593 2.885 -1.128) 3.153 6.669 ( -2.172 7.973 -2.851) 8.742 6.867 ( 4.270 -2.220 -0.067) 4.813 6.956 ( -0.849 0.236 -4.946) 5.024 7.400 ( -0.535 0.742 1.382) 1.657 7.509 ( -0.960 -2.683 -2.352) 3.694 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -4.700 3.860 10.224) 11.896 1.987 ( 2.681 2.660 5.248) 6.466 2.176 ( -1.790 -0.091 8.160) 8.355 2.543 ( 2.361 -4.178 -7.666) 9.044 3.031 ( -0.675 1.875 13.849) 13.991 3.115 ( 1.916 -3.764 12.732) 13.414 4.024 ( 0.855 -2.138 -12.503) 12.713 4.292 ( -2.369 5.954 -3.611) 7.356 4.439 ( 2.549 -5.609 -3.666) 7.169 4.739 ( -2.539 3.373 0.300) 4.232 4.835 ( 3.846 -3.151 2.220) 5.445 4.946 ( -0.768 -1.140 3.137) 3.425 5.425 ( -2.515 3.952 -4.787) 6.697 5.498 ( -4.293 -1.181 -1.950) 4.861 5.550 ( 6.247 -2.279 1.479) 6.812 5.699 ( -2.073 3.670 -4.036) 5.836 5.901 ( 2.541 5.338 -1.373) 6.069 6.022 ( -1.524 -8.468 -0.793) 8.640 6.270 ( -0.439 1.276 -2.954) 3.248 6.739 ( 0.007 6.123 -1.814) 6.386 6.855 ( -0.551 -5.421 -2.564) 6.022 6.949 ( 0.961 -0.417 -3.829) 3.969 7.411 ( -1.068 2.744 0.386) 2.970 7.477 ( 1.168 -2.684 -0.940) 3.074 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.000 0.000 18.895) 18.895 1.921 ( 0.000 0.000 18.895) 18.895 2.918 ( -0.000 0.000 -5.816) 5.816 2.918 ( 0.000 -0.000 -5.816) 5.816 2.946 ( -0.000 0.000 25.456) 25.456 3.333 ( 0.000 -0.000 10.518) 10.518 4.330 ( 0.000 -0.000 -7.395) 7.395 4.330 ( 0.000 -0.000 -7.395) 7.395 4.387 ( -0.000 -0.000 -6.542) 6.542 4.387 ( 0.000 0.000 -6.542) 6.542 4.778 ( 0.000 -0.000 17.213) 17.213 5.150 ( 0.000 0.000 -6.663) 6.663 5.150 ( -0.000 -0.000 -6.663) 6.663 5.366 ( 0.000 0.000 -8.001) 8.001 5.366 ( 0.000 -0.000 -8.001) 8.001 5.395 ( 0.000 0.000 -0.710) 0.710 5.925 ( 0.000 0.000 -7.524) 7.524 6.060 ( 0.000 -0.000 -9.997) 9.997 6.718 ( 0.000 0.000 6.442) 6.442 6.718 ( 0.000 -0.000 6.442) 6.442 6.757 ( 0.000 -0.000 4.426) 4.426 6.757 ( -0.000 0.000 4.426) 4.426 7.403 ( 0.000 0.000 -4.289) 4.289 7.490 ( -0.000 0.000 -6.726) 6.726 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -3.239 -1.815 19.512) 19.862 1.951 ( 2.581 1.426 18.396) 18.631 2.856 ( -5.413 -3.181 -5.428) 8.299 2.880 ( -3.187 -1.768 -5.302) 6.434 3.003 ( 4.403 2.554 22.335) 22.908 3.341 ( 0.514 0.282 9.343) 9.361 4.231 ( -6.484 -3.471 -2.952) 7.925 4.288 ( -2.896 -2.054 -6.509) 7.414 4.411 ( 2.278 -0.621 -6.840) 7.236 4.428 ( 1.755 3.175 -7.805) 8.607 4.866 ( 4.718 2.019 13.207) 14.169 5.060 ( -4.714 -0.372 -3.754) 6.037 5.122 ( 0.045 -1.805 -6.029) 6.294 5.332 ( -1.999 -1.116 -9.450) 9.723 5.377 ( 0.138 0.278 -4.984) 4.993 5.518 ( 7.373 3.932 -5.190) 9.836 5.956 ( 2.873 2.011 -5.983) 6.935 6.129 ( 4.642 2.439 -6.704) 8.511 6.570 ( -10.296 -5.139 6.720) 13.326 6.652 ( -2.593 -2.271 5.829) 6.772 6.783 ( 1.064 -1.676 2.459) 3.161 6.808 ( 1.113 2.973 2.311) 3.927 7.424 ( 1.312 0.657 -3.032) 3.368 7.488 ( -0.153 -0.019 -6.052) 6.054 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -1.120 -0.307 18.363) 18.400 2.030 ( 4.425 1.996 16.942) 17.624 2.678 ( -10.038 -5.773 -3.950) 12.235 2.790 ( -4.550 -2.265 -3.785) 6.338 3.108 ( 4.084 2.527 15.753) 16.469 3.349 ( 0.362 -0.107 7.375) 7.385 4.099 ( -5.356 -1.724 -1.333) 5.783 4.203 ( -3.289 -4.048 -6.064) 7.999 4.443 ( 2.000 -0.693 -6.999) 7.312 4.485 ( 0.612 3.252 -8.891) 9.487 4.893 ( 1.372 -1.204 10.016) 10.181 5.017 ( -1.497 1.715 -4.756) 5.273 5.196 ( 3.917 1.473 -5.902) 7.235 5.324 ( 1.333 4.108 -5.488) 6.984 5.378 ( 1.496 -1.969 -2.009) 3.186 5.636 ( 4.302 0.082 -4.149) 5.977 6.044 ( 1.072 4.304 -1.030) 4.554 6.208 ( 4.635 -1.187 -1.838) 5.125 6.314 ( -13.763 -3.277 5.173) 15.064 6.628 ( 2.915 -3.623 3.027) 5.548 6.775 ( 0.780 -1.452 -1.754) 2.407 6.839 ( -1.477 4.041 -1.191) 4.464 7.431 ( -0.342 -1.527 -1.529) 2.188 7.489 ( -0.187 0.857 -4.114) 4.206 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 3.798 3.067 12.627) 13.538 2.126 ( 4.910 0.605 14.858) 15.660 2.423 ( -12.236 -5.745 0.909) 13.548 2.698 ( -3.581 -1.734 -1.817) 4.374 3.171 ( 1.148 1.117 8.513) 8.663 3.355 ( 0.736 -0.405 6.343) 6.398 4.026 ( -3.027 1.646 -2.584) 4.307 4.111 ( -1.782 -5.197 -4.498) 7.100 4.459 ( 0.598 -0.412 -7.874) 7.908 4.505 ( -0.501 1.198 -9.181) 9.272 4.959 ( 4.320 4.148 11.021) 12.543 5.040 ( 2.586 -0.090 -5.050) 5.674 5.200 ( 0.812 -4.288 -11.070) 11.899 5.307 ( -8.076 5.029 1.814) 9.686 5.524 ( 11.591 1.877 -0.182) 11.744 5.696 ( 4.191 -1.566 1.760) 4.808 6.005 ( -4.366 -3.956 2.216) 6.294 6.054 ( -13.024 0.331 5.105) 13.992 6.337 ( 6.018 4.726 -4.870) 9.071 6.620 ( 1.771 -7.671 3.699) 8.699 6.806 ( 2.290 0.694 -7.721) 8.083 6.847 ( -2.135 5.042 -3.107) 6.296 7.395 ( -1.071 -2.316 -0.013) 2.551 7.491 ( -0.485 0.717 -2.765) 2.897 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 206 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 0.000 0.000 5.932) 5.932 2.200 ( 0.000 0.000 14.194) 14.194 2.224 ( -0.000 -0.000 6.434) 6.434 2.654 ( 0.000 0.000 -0.717) 0.717 3.182 ( 0.000 -0.000 5.223) 5.223 3.361 ( 0.000 0.000 5.959) 5.959 4.017 ( -0.000 0.000 -4.546) 4.546 4.062 ( 0.000 -0.000 -2.134) 2.134 4.461 ( 0.000 0.000 -8.471) 8.471 4.504 ( 0.000 -0.000 -8.905) 8.905 5.055 ( -0.000 -0.000 0.381) 0.381 5.065 ( 0.000 0.000 5.800) 5.800 5.187 ( -0.000 0.000 -5.322) 5.322 5.224 ( 0.000 -0.000 -2.698) 2.698 5.687 ( -0.000 -0.000 5.104) 5.104 5.729 ( 0.000 0.000 0.943) 0.943 5.875 ( -0.000 0.000 3.861) 3.861 5.954 ( 0.000 -0.000 0.608) 0.608 6.436 ( 0.000 0.000 -5.270) 5.270 6.575 ( 0.000 0.000 4.163) 4.163 6.822 ( -0.000 0.000 -8.950) 8.950 6.867 ( 0.000 -0.000 -3.939) 3.939 7.371 ( 0.000 -0.000 0.895) 0.895 7.490 ( -0.000 0.000 -2.446) 2.446 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -0.987 -2.124 19.295) 19.437 2.005 ( 1.936 3.967 17.195) 17.753 2.749 ( -4.632 -7.757 -4.781) 10.222 2.805 ( -2.813 -5.518 -4.454) 7.629 3.081 ( 2.795 4.674 18.084) 18.887 3.347 ( -0.037 0.245 7.875) 7.879 4.145 ( -1.426 -5.576 -1.124) 5.864 4.199 ( -5.108 -4.757 -6.484) 9.527 4.412 ( -0.271 0.302 -6.827) 6.839 4.514 ( 4.228 4.945 -8.739) 10.895 4.874 ( -2.526 -0.946 7.445) 7.919 5.085 ( 6.459 -1.188 -3.042) 7.237 5.147 ( -2.018 7.344 -0.406) 7.627 5.197 ( -1.677 -4.652 -6.914) 8.500 5.520 ( 5.531 3.786 -7.328) 9.930 5.564 ( -2.161 4.717 -4.246) 6.705 6.024 ( 4.995 3.527 -3.753) 7.174 6.168 ( -2.249 0.014 -0.432) 2.290 6.418 ( -2.273 -9.867 3.865) 10.838 6.605 ( -4.370 -0.012 5.874) 7.322 6.764 ( -1.055 0.152 -3.065) 3.245 6.851 ( 3.088 0.387 1.229) 3.347 7.436 ( -0.766 0.355 -1.992) 2.164 7.486 ( 0.547 -0.320 -4.610) 4.653 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 2.308 2.539 15.914) 16.280 2.081 ( 2.272 3.234 14.750) 15.271 2.555 ( -9.204 -6.593 -1.740) 11.454 2.696 ( -2.179 -7.362 -3.143) 8.296 3.166 ( 2.150 3.041 12.666) 13.202 3.342 ( -0.175 -0.431 6.295) 6.312 4.053 ( -2.148 -9.352 -5.888) 11.258 4.097 ( -2.596 1.412 -1.809) 3.465 4.407 ( 0.580 -2.477 -8.504) 8.876 4.608 ( -1.375 7.460 -8.934) 11.720 4.869 ( 4.703 -1.698 8.007) 9.439 5.060 ( -2.611 1.068 -3.280) 4.326 5.182 ( -0.358 0.427 -7.502) 7.523 5.328 ( 11.801 2.913 2.702) 12.452 5.522 ( -8.057 6.540 -2.589) 10.695 5.631 ( 3.937 1.952 -1.320) 4.588 6.037 ( -5.991 -7.553 3.856) 10.383 6.178 ( 7.375 2.139 -0.704) 7.711 6.284 ( -5.998 -4.540 -2.262) 7.855 6.552 ( -0.769 -0.027 5.205) 5.261 6.786 ( 1.538 1.894 -7.558) 7.942 6.891 ( 1.103 0.311 -0.895) 1.454 7.404 ( -2.043 -0.740 -1.215) 2.490 7.494 ( 0.433 -0.566 -2.644) 2.738 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 4.057 6.861 8.151) 11.400 2.115 ( 0.732 -1.464 12.258) 12.367 2.351 ( -8.176 -1.799 5.179) 9.844 2.606 ( 0.931 -7.307 -1.540) 7.526 3.202 ( -0.771 2.079 7.724) 8.036 3.345 ( 1.211 -0.661 6.349) 6.498 3.950 ( 0.773 -8.244 -5.351) 9.859 4.096 ( -1.005 3.731 -3.150) 4.985 4.388 ( 1.674 -4.564 -10.172) 11.274 4.624 ( -4.510 7.630 -6.574) 11.035 4.982 ( 9.258 -2.078 6.354) 11.419 5.032 ( -1.012 -2.673 0.842) 2.980 5.169 ( -3.780 4.359 -6.125) 8.414 5.424 ( -9.188 5.874 -1.912) 11.072 5.563 ( 12.502 1.264 2.161) 12.750 5.710 ( 1.391 3.102 5.102) 6.131 5.881 ( -3.197 -5.655 0.968) 6.568 6.081 ( -10.235 -0.710 -0.523) 10.273 6.322 ( 7.303 -6.403 -2.408) 10.006 6.585 ( 2.034 4.967 1.882) 5.687 6.813 ( -0.131 -0.064 -7.813) 7.814 6.891 ( -0.935 -0.742 -3.219) 3.433 7.376 ( -0.624 0.704 0.091) 0.945 7.487 ( -0.141 -1.121 -2.144) 2.423 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -7.306 -0.922 9.271) 11.840 2.193 ( -0.499 -0.428 12.796) 12.813 2.296 ( 6.498 5.623 3.401) 9.242 2.606 ( 5.502 -4.119 -1.416) 7.017 3.194 ( -1.774 1.189 7.049) 7.366 3.358 ( 0.639 -0.654 7.278) 7.335 3.930 ( 4.606 -4.649 -4.384) 7.877 4.123 ( -0.021 2.939 -4.855) 5.675 4.385 ( 3.021 -4.104 -10.035) 11.255 4.621 ( -4.761 7.846 -6.650) 11.333 4.948 ( -2.599 -6.951 4.470) 8.664 5.091 ( 4.863 -3.499 -3.798) 7.093 5.160 ( -2.509 5.859 6.082) 8.810 5.338 ( -6.267 4.270 -4.578) 8.858 5.650 ( -6.185 -2.263 0.691) 6.622 5.761 ( 5.217 0.367 -0.306) 5.239 5.881 ( 2.340 3.171 4.867) 6.263 5.972 ( 1.771 0.328 -0.663) 1.920 6.324 ( 1.019 -5.819 0.072) 5.908 6.687 ( 2.302 4.659 -0.413) 5.213 6.784 ( -0.864 -2.402 -4.236) 4.945 6.845 ( -2.883 -1.079 -6.394) 7.096 7.399 ( 1.134 2.135 0.297) 2.436 7.474 ( 0.200 -1.364 -2.425) 2.789 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -2.824 -0.139 15.996) 16.244 2.100 ( -5.417 -1.681 14.927) 15.969 2.545 ( 11.615 5.345 -1.959) 12.935 2.691 ( 7.207 -1.491 -3.146) 8.004 3.160 ( -3.336 0.003 11.947) 12.404 3.353 ( -0.110 -0.690 7.161) 7.195 4.013 ( 7.040 0.636 -3.237) 7.775 4.148 ( 2.206 -1.161 -5.010) 5.595 4.405 ( 2.256 -1.781 -8.699) 9.161 4.599 ( -6.478 5.564 -8.493) 12.043 4.863 ( 0.714 -4.248 5.940) 7.338 5.090 ( -3.501 3.627 -4.794) 6.956 5.163 ( 1.371 -3.257 2.531) 4.346 5.282 ( -4.258 -1.331 -2.092) 4.927 5.542 ( -5.352 3.644 -3.499) 7.359 5.701 ( -5.313 -3.750 -5.284) 8.379 6.011 ( 5.110 2.665 5.953) 8.286 6.103 ( 8.379 0.628 0.106) 8.404 6.285 ( -0.205 1.062 1.225) 1.634 6.665 ( -1.019 -7.354 1.405) 7.557 6.781 ( -1.920 1.028 -4.611) 5.099 6.825 ( 0.378 3.866 -3.143) 4.997 7.433 ( 1.096 -0.048 -0.428) 1.177 7.474 ( 0.563 0.255 -3.396) 3.452 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 5.380 6.851 11.786) 14.656 2.155 ( -1.595 3.969 10.910) 11.719 2.403 ( -2.135 -9.634 1.571) 9.992 2.541 ( -4.580 -6.622 -1.977) 8.291 3.219 ( 2.107 2.314 10.007) 10.485 3.335 ( -1.361 -0.431 7.238) 7.377 3.887 ( -2.923 -6.528 -5.667) 9.125 4.145 ( 0.213 2.848 -5.363) 6.076 4.340 ( -1.838 -3.964 -10.736) 11.591 4.751 ( 2.923 5.807 -8.145) 10.422 4.833 ( 1.371 0.011 7.336) 7.463 5.042 ( -3.494 -3.213 0.845) 4.821 5.266 ( 2.855 6.231 -0.508) 6.873 5.376 ( 7.547 2.168 0.501) 7.869 5.599 ( -4.129 2.989 0.390) 5.112 5.729 ( 0.308 4.320 -0.420) 4.351 5.896 ( -4.478 -3.708 -0.259) 5.820 6.073 ( 5.039 -11.140 -1.187) 12.284 6.246 ( -3.504 0.628 1.554) 3.884 6.631 ( -1.883 5.938 -0.210) 6.233 6.824 ( -0.370 0.318 -7.218) 7.235 6.853 ( 3.201 -2.437 -1.708) 4.371 7.407 ( -1.469 0.777 -0.713) 1.808 7.469 ( 0.376 -1.709 -1.869) 2.560 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -9.180 1.978 7.446) 11.984 2.127 ( 7.744 5.973 9.044) 13.321 2.299 ( -1.042 -4.917 3.753) 6.273 2.467 ( 3.239 -4.471 0.300) 5.529 3.251 ( -2.105 2.746 8.680) 9.344 3.321 ( 1.758 -1.913 8.418) 8.810 3.822 ( 1.889 -3.695 -6.347) 7.583 4.178 ( -1.864 4.189 -7.409) 8.713 4.290 ( 2.483 -4.828 -10.696) 11.995 4.779 ( -4.492 8.062 -2.131) 9.472 4.930 ( -3.380 -6.962 4.306) 8.856 4.939 ( 8.212 -1.467 1.025) 8.405 5.322 ( -4.609 9.440 0.423) 10.513 5.478 ( -7.563 -2.005 -0.071) 7.825 5.557 ( 10.457 -2.107 2.456) 10.946 5.779 ( -5.968 3.841 1.120) 7.185 5.868 ( 6.440 4.800 -0.210) 8.035 5.968 ( -3.094 -9.528 -4.690) 11.061 6.242 ( 1.911 -1.432 1.303) 2.720 6.696 ( 0.505 4.580 -1.661) 4.898 6.783 ( -0.519 -2.884 -3.569) 4.618 6.865 ( -0.320 -0.603 -4.662) 4.712 7.410 ( -0.271 2.029 -0.660) 2.151 7.454 ( 0.418 -1.951 -1.596) 2.555 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 0.000 -0.000 15.694) 15.694 2.264 ( 0.000 0.000 15.694) 15.694 2.767 ( 0.000 -0.000 -9.467) 9.467 2.767 ( 0.000 0.000 -9.467) 9.467 3.349 ( 0.000 -0.000 14.813) 14.813 3.499 ( -0.000 0.000 5.596) 5.596 4.234 ( 0.000 0.000 -2.347) 2.347 4.234 ( -0.000 -0.000 -2.347) 2.347 4.285 ( 0.000 0.000 -3.914) 3.914 4.285 ( -0.000 0.000 -3.914) 3.914 5.063 ( 0.000 -0.000 -1.726) 1.726 5.063 ( -0.000 0.000 -1.726) 1.726 5.080 ( 0.000 -0.000 12.804) 12.804 5.206 ( -0.000 0.000 -7.559) 7.559 5.206 ( -0.000 -0.000 -7.559) 7.559 5.368 ( 0.000 0.000 -2.500) 2.500 5.810 ( 0.000 0.000 -3.470) 3.470 5.889 ( 0.000 -0.000 -6.894) 6.894 6.816 ( -0.000 0.000 3.349) 3.349 6.816 ( -0.000 0.000 3.349) 3.349 6.828 ( -0.000 0.000 2.504) 2.504 6.828 ( 0.000 0.000 2.504) 2.504 7.327 ( 0.000 0.000 -2.954) 2.954 7.367 ( 0.000 0.000 -5.132) 5.132 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -3.076 -1.724 15.647) 16.039 2.283 ( 1.584 0.854 14.991) 15.099 2.709 ( -4.848 -2.829 -9.033) 10.635 2.744 ( -1.921 -1.064 -8.426) 8.708 3.362 ( 0.870 0.527 13.376) 13.415 3.494 ( -0.479 -0.311 5.341) 5.371 4.188 ( -3.741 -2.236 -0.845) 4.440 4.198 ( -2.799 -1.658 -2.163) 3.907 4.289 ( -0.124 0.524 -5.638) 5.664 4.296 ( 0.984 0.111 -5.322) 5.414 5.005 ( -3.882 -1.015 -1.291) 4.215 5.047 ( -0.067 -1.580 1.386) 2.103 5.103 ( -0.198 -0.373 1.425) 1.487 5.189 ( 2.045 1.309 0.309) 2.448 5.261 ( 3.653 2.774 -5.729) 7.339 5.435 ( 4.631 2.408 -3.637) 6.362 5.875 ( 5.436 3.251 -1.670) 6.551 5.998 ( 7.803 4.420 -6.265) 10.940 6.682 ( -9.497 -5.724 4.481) 11.959 6.743 ( -5.692 -1.620 2.740) 6.522 6.816 ( 0.774 -5.299 1.140) 5.475 6.840 ( -1.974 3.217 0.821) 3.863 7.366 ( 2.483 1.161 -2.487) 3.701 7.384 ( 1.279 0.976 -3.954) 4.269 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -3.278 -1.592 14.610) 15.057 2.326 ( 2.270 0.736 12.726) 12.947 2.567 ( -7.108 -4.030 -6.922) 10.708 2.689 ( -2.861 -1.355 -6.302) 7.053 3.369 ( -0.914 0.029 10.396) 10.436 3.479 ( -0.301 -0.930 5.006) 5.100 4.082 ( -4.665 -3.412 -0.337) 5.790 4.125 ( -3.337 -1.758 -1.660) 4.121 4.286 ( -1.873 2.489 -8.595) 9.142 4.310 ( 1.429 -1.884 -7.337) 7.709 4.942 ( -3.034 0.998 -2.216) 3.888 5.047 ( 0.640 -4.545 -6.415) 7.888 5.094 ( 3.547 1.574 8.413) 9.265 5.315 ( 5.601 6.257 1.841) 8.597 5.371 ( 5.318 3.792 1.011) 6.609 5.536 ( 5.185 1.487 -5.646) 7.808 6.027 ( 6.051 4.456 0.477) 7.530 6.153 ( 4.658 1.917 -3.584) 6.182 6.428 ( -12.059 -6.344 5.673) 14.759 6.633 ( -3.277 -1.848 -3.429) 5.090 6.763 ( -0.359 -5.901 1.722) 6.158 6.827 ( -3.206 3.442 -0.450) 4.725 7.394 ( 0.951 -1.001 -1.571) 2.091 7.422 ( 0.782 1.745 -2.687) 3.298 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -1.188 -0.131 11.542) 11.604 2.348 ( -0.454 -2.573 5.220) 5.838 2.432 ( -3.659 -0.665 1.781) 4.123 2.633 ( -2.168 -0.747 -4.629) 5.166 3.332 ( -2.443 -0.419 8.467) 8.823 3.469 ( 0.314 -1.310 4.705) 4.894 3.989 ( -2.607 -2.088 -1.533) 3.675 4.066 ( -1.915 -0.819 -1.224) 2.416 4.280 ( -2.559 4.161 -9.235) 10.448 4.307 ( 1.654 -3.782 -8.403) 9.362 4.927 ( -0.875 2.508 -4.182) 4.955 5.000 ( -0.356 -4.368 -7.794) 8.941 5.224 ( 7.778 2.160 13.353) 15.603 5.408 ( -1.628 4.233 6.779) 8.156 5.542 ( 9.766 4.477 0.858) 10.777 5.668 ( 7.943 3.478 -5.379) 10.204 6.029 ( -6.969 -5.531 0.616) 8.918 6.109 ( -10.586 -2.271 -1.084) 10.881 6.312 ( 5.010 1.234 4.387) 6.773 6.629 ( 1.594 0.785 -9.042) 9.215 6.695 ( -0.935 -4.650 3.547) 5.923 6.806 ( -2.585 2.733 -1.823) 4.180 7.388 ( -0.022 -1.418 -0.317) 1.453 7.437 ( -0.295 0.869 -2.603) 2.760 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 0.000 0.000 8.788) 8.788 2.302 ( 0.000 0.000 1.106) 1.106 2.419 ( 0.000 -0.000 7.570) 7.570 2.610 ( 0.000 0.000 -3.989) 3.989 3.305 ( 0.000 0.000 8.106) 8.106 3.465 ( 0.000 0.000 4.537) 4.537 3.957 ( -0.000 0.000 -2.202) 2.202 4.045 ( 0.000 -0.000 -1.200) 1.200 4.280 ( -0.000 0.000 -8.480) 8.480 4.300 ( 0.000 -0.000 -9.100) 9.100 4.947 ( 0.000 0.000 -6.195) 6.195 4.961 ( -0.000 0.000 -6.691) 6.691 5.353 ( -0.000 -0.000 11.027) 11.027 5.367 ( 0.000 0.000 12.740) 12.740 5.746 ( -0.000 -0.000 -0.148) 0.148 5.774 ( 0.000 0.000 3.680) 3.680 5.880 ( -0.000 -0.000 -5.287) 5.287 5.928 ( 0.000 -0.000 -3.263) 3.263 6.391 ( 0.000 -0.000 2.462) 2.462 6.624 ( -0.000 0.000 -2.769) 2.769 6.682 ( 0.000 0.000 -1.332) 1.332 6.798 ( 0.000 0.000 -3.299) 3.299 7.378 ( 0.000 -0.000 0.224) 0.224 7.438 ( -0.000 0.000 -2.655) 2.655 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -1.658 -3.264 15.096) 15.534 2.311 ( 0.784 1.983 13.527) 13.694 2.618 ( -3.596 -6.158 -8.094) 10.788 2.696 ( -1.914 -3.723 -6.588) 7.805 3.374 ( 0.477 0.249 11.202) 11.214 3.484 ( -0.707 -0.448 5.191) 5.258 4.115 ( -3.942 -5.339 -0.984) 6.709 4.134 ( -1.741 -3.719 -0.139) 4.109 4.267 ( -0.452 -2.658 -7.475) 7.946 4.330 ( 1.076 2.619 -9.268) 9.691 4.955 ( 0.810 -2.782 1.661) 3.340 5.057 ( -3.577 1.667 -0.975) 4.065 5.097 ( 0.963 2.109 -0.785) 2.448 5.245 ( 4.498 4.784 5.644) 8.659 5.367 ( 5.110 5.524 -6.298) 9.813 5.493 ( 0.599 3.743 -3.177) 4.946 5.984 ( 4.703 6.977 0.227) 8.417 6.119 ( 2.830 5.856 -4.053) 7.664 6.503 ( -5.928 -11.116 4.508) 13.381 6.680 ( -1.630 -6.255 -3.558) 7.379 6.730 ( -5.152 -0.956 4.720) 7.053 6.858 ( 1.690 -1.127 -0.731) 2.160 7.389 ( -0.533 1.173 -1.983) 2.365 7.415 ( 1.760 1.277 -2.778) 3.527 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( -1.148 -0.406 12.892) 12.949 2.333 ( -0.131 0.051 10.223) 10.224 2.489 ( -4.663 -3.654 -4.692) 7.557 2.623 ( -1.012 -5.423 -4.432) 7.076 3.376 ( -0.925 0.525 8.913) 8.976 3.462 ( -1.098 -0.295 5.409) 5.527 3.991 ( -3.200 -5.708 -0.056) 6.544 4.074 ( -1.430 -2.648 -1.053) 3.189 4.221 ( 0.411 -6.173 -8.883) 10.825 4.372 ( -0.656 4.803 -13.349) 14.201 4.962 ( 0.561 -0.019 1.379) 1.489 5.040 ( -2.431 5.608 -0.955) 6.186 5.158 ( 2.549 4.837 6.075) 8.174 5.408 ( 9.395 3.187 3.178) 10.418 5.490 ( -1.444 6.268 -0.610) 6.461 5.555 ( 7.518 1.603 -5.244) 9.306 6.074 ( -4.380 -4.035 0.605) 5.986 6.152 ( 2.679 -1.657 -1.752) 3.605 6.317 ( -5.574 -2.811 5.108) 8.066 6.616 ( 0.307 0.622 -7.648) 7.680 6.674 ( -1.124 -2.110 5.063) 5.599 6.856 ( -0.769 -0.578 -2.720) 2.885 7.382 ( -0.661 -0.139 -0.470) 0.823 7.442 ( 0.528 0.081 -2.708) 2.760 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -1.076 2.777 8.852) 9.340 2.295 ( -1.176 -1.948 4.934) 5.434 2.427 ( -0.947 -0.561 2.686) 2.903 2.566 ( 1.199 -5.818 -3.033) 6.670 3.349 ( -3.194 2.088 7.983) 8.848 3.460 ( 0.827 0.549 5.454) 5.543 3.916 ( 0.722 -5.020 1.198) 5.211 4.038 ( -0.298 -1.608 -3.207) 3.600 4.174 ( 2.272 -7.427 -9.456) 12.237 4.398 ( -2.401 5.721 -14.315) 15.602 4.963 ( -1.543 1.879 -1.047) 2.647 5.065 ( -3.473 9.117 -1.650) 9.895 5.267 ( 5.150 1.971 11.284) 12.560 5.464 ( -5.144 2.210 5.814) 8.071 5.616 ( 11.447 2.403 1.924) 11.854 5.741 ( 8.879 3.765 -3.415) 10.231 5.872 ( -7.220 -9.405 -0.803) 11.884 6.013 ( -8.824 -7.368 -5.778) 12.866 6.352 ( 3.765 1.518 5.993) 7.239 6.642 ( -1.571 0.732 -0.254) 1.751 6.667 ( 2.404 2.143 -3.175) 4.522 6.823 ( -2.142 -1.158 -3.768) 4.486 7.375 ( 0.096 0.200 0.107) 0.247 7.439 ( -0.274 -0.717 -2.643) 2.752 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -2.120 1.614 9.266) 9.642 2.334 ( 4.531 3.202 0.587) 5.579 2.403 ( -0.727 -1.900 7.185) 7.467 2.560 ( 3.960 -4.042 -3.431) 6.617 3.334 ( -1.036 2.669 8.078) 8.570 3.483 ( 0.344 1.076 5.024) 5.149 3.919 ( 4.434 -3.149 2.744) 6.091 4.035 ( 1.308 -0.655 -4.162) 4.411 4.162 ( 4.145 -5.805 -10.358) 12.577 4.402 ( -3.301 4.777 -14.010) 15.166 4.947 ( -2.650 2.461 -0.195) 3.621 5.092 ( -3.384 7.665 -1.315) 8.481 5.318 ( -1.830 -1.911 6.674) 7.179 5.381 ( -4.231 1.000 11.344) 12.149 5.641 ( -7.808 -5.628 -1.869) 9.804 5.740 ( -4.561 -6.041 -3.899) 8.515 5.894 ( 10.964 1.247 -1.471) 11.133 5.975 ( 8.621 3.491 -0.979) 9.352 6.365 ( -1.949 -1.775 5.168) 5.801 6.637 ( -0.311 0.560 -5.286) 5.324 6.729 ( 0.768 4.006 -0.648) 4.130 6.764 ( -1.329 -2.741 -1.912) 3.596 7.392 ( 0.988 1.074 -0.563) 1.564 7.425 ( -0.150 -0.996 -2.290) 2.502 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 1.275 1.200 12.972) 13.089 2.356 ( -1.919 -1.420 10.409) 10.679 2.479 ( 7.019 3.135 -4.812) 9.069 2.616 ( 5.345 -1.460 -4.393) 7.071 3.359 ( 0.757 1.852 8.818) 9.042 3.485 ( -0.254 -0.362 5.205) 5.223 4.000 ( 6.864 -0.612 2.604) 7.367 4.070 ( 2.989 0.170 -3.019) 4.252 4.202 ( 4.862 -2.006 -10.326) 11.588 4.378 ( -3.564 2.277 -12.717) 13.401 4.931 ( -1.316 1.829 2.250) 3.184 5.090 ( -2.204 1.489 -0.156) 2.664 5.194 ( -7.474 -1.087 3.751) 8.433 5.335 ( -3.448 -0.930 4.621) 5.840 5.479 ( -7.633 -0.375 -1.932) 7.883 5.591 ( -4.673 -4.612 -5.747) 8.726 6.082 ( -0.053 1.168 0.907) 1.480 6.120 ( 8.434 -0.390 1.405) 8.559 6.330 ( 2.300 1.805 4.092) 5.029 6.621 ( -0.592 -0.200 -8.792) 8.814 6.717 ( 2.240 -3.918 3.315) 5.599 6.810 ( 1.376 4.423 -0.662) 4.679 7.407 ( 0.353 -1.623 -1.533) 2.260 7.421 ( -0.340 1.417 -1.992) 2.468 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 2.336 2.360 9.657) 10.212 2.337 ( -4.305 0.608 6.976) 8.220 2.410 ( 0.699 -5.429 -0.926) 5.552 2.508 ( -2.628 -4.541 -2.172) 5.679 3.386 ( 2.176 0.671 7.814) 8.139 3.473 ( -1.872 0.844 6.248) 6.577 3.878 ( -3.026 -5.110 5.237) 7.918 4.032 ( -0.728 -1.577 -5.714) 5.972 4.103 ( -2.164 -4.801 -11.740) 12.867 4.454 ( 1.687 3.075 -18.744) 19.069 4.995 ( 2.504 3.058 8.828) 9.673 5.140 ( 0.476 2.590 7.572) 8.017 5.303 ( 0.012 9.897 0.967) 9.944 5.431 ( 8.690 -0.442 3.788) 9.490 5.595 ( -2.841 5.675 -0.741) 6.389 5.626 ( 5.446 4.266 -7.572) 10.256 5.898 ( -7.050 -10.693 0.579) 12.821 6.033 ( -3.617 -9.673 -3.991) 11.071 6.337 ( 0.405 2.432 7.599) 7.989 6.647 ( 1.779 1.748 -2.278) 3.378 6.694 ( -1.600 3.712 -2.039) 4.528 6.811 ( 0.996 -3.749 -2.647) 4.697 7.388 ( -1.025 0.595 -0.736) 1.395 7.428 ( 0.352 -1.249 -2.228) 2.578 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -3.986 4.287 5.818) 8.253 2.288 ( 2.679 1.695 5.986) 6.773 2.369 ( 1.393 -6.530 3.529) 7.552 2.468 ( 1.342 -2.009 -2.182) 3.255 3.405 ( -2.865 3.176 7.614) 8.733 3.469 ( 1.599 -0.540 6.627) 6.838 3.823 ( 1.856 -3.336 6.803) 7.801 4.017 ( 0.062 -0.216 -8.276) 8.279 4.056 ( 2.042 -3.807 -11.588) 12.367 4.484 ( -1.426 2.502 -20.691) 20.890 5.039 ( -3.095 5.009 9.378) 11.073 5.153 ( 1.565 -2.297 12.732) 13.031 5.379 ( -3.372 11.017 -0.090) 11.522 5.512 ( -7.995 0.131 5.197) 9.537 5.614 ( 10.649 -2.833 0.981) 11.063 5.711 ( -5.246 -3.856 -3.782) 7.530 5.784 ( 5.675 -1.605 -8.164) 10.071 5.874 ( 0.518 -3.647 -5.458) 6.585 6.360 ( 0.370 -0.240 9.586) 9.596 6.682 ( -2.775 2.496 -1.037) 3.873 6.725 ( 3.126 3.042 -2.609) 5.083 6.769 ( -1.452 -3.773 -3.894) 5.613 7.390 ( 0.104 1.060 -0.965) 1.437 7.416 ( 0.139 -1.304 -2.023) 2.411 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 0.000 0.000 -12.751) 12.751 2.546 ( 0.000 -0.000 -12.751) 12.751 2.546 ( -0.000 0.000 12.751) 12.751 2.546 ( 0.000 -0.000 12.751) 12.751 3.528 ( 0.000 0.000 -3.374) 3.374 3.528 ( 0.000 0.000 3.374) 3.374 4.229 ( -0.000 0.000 -1.559) 1.559 4.229 ( 0.000 0.000 -1.559) 1.559 4.229 ( 0.000 0.000 1.559) 1.559 4.229 ( 0.000 0.000 1.559) 1.559 5.087 ( 0.000 0.000 -4.007) 4.007 5.087 ( 0.000 -0.000 -4.007) 4.007 5.087 ( -0.000 0.000 4.007) 4.007 5.087 ( 0.000 0.000 4.007) 4.007 5.276 ( 0.000 0.000 -7.073) 7.073 5.276 ( 0.000 -0.000 7.073) 7.073 5.798 ( 0.000 -0.000 -2.145) 2.145 5.798 ( 0.000 0.000 2.145) 2.145 6.851 ( 0.000 -0.000 -0.245) 0.245 6.851 ( 0.000 0.000 -0.245) 0.245 6.851 ( -0.000 -0.000 0.245) 0.245 6.851 ( 0.000 0.000 0.245) 0.245 7.304 ( 0.000 0.000 -0.962) 0.962 7.304 ( -0.000 0.000 0.962) 0.962 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -3.805 -2.167 -12.070) 12.839 2.500 ( -3.805 -2.167 12.070) 12.839 2.546 ( -0.004 -0.034 -11.560) 11.561 2.546 ( -0.004 -0.034 11.560) 11.561 3.524 ( -0.384 -0.218 -2.966) 2.999 3.524 ( -0.384 -0.218 2.966) 2.999 4.195 ( -3.056 -2.110 -1.369) 3.958 4.195 ( -3.056 -2.110 1.369) 3.958 4.219 ( -0.807 -0.104 -1.581) 1.778 4.219 ( -0.807 -0.104 1.581) 1.778 5.021 ( -3.928 -2.400 -2.999) 5.494 5.021 ( -3.928 -2.400 2.999) 5.494 5.122 ( 3.486 2.117 -5.203) 6.611 5.122 ( 3.486 2.117 5.203) 6.611 5.341 ( 4.197 2.440 -6.442) 8.066 5.341 ( 4.197 2.440 6.442) 8.066 5.896 ( 7.596 4.377 -3.541) 9.455 5.896 ( 7.596 4.377 3.542) 9.455 6.747 ( -8.148 -4.715 -1.916) 9.607 6.747 ( -8.148 -4.715 1.916) 9.607 6.839 ( -1.032 -0.584 -0.886) 1.480 6.839 ( -1.032 -0.584 0.886) 1.480 7.341 ( 2.457 1.418 -0.342) 2.858 7.341 ( 2.457 1.418 0.342) 2.858 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -5.079 -2.783 -10.059) 11.607 2.394 ( -5.079 -2.783 10.059) 11.607 2.542 ( -0.304 -0.339 -8.578) 8.590 2.542 ( -0.304 -0.339 8.578) 8.590 3.508 ( -1.033 -0.539 -2.964) 3.185 3.508 ( -1.033 -0.539 2.964) 3.185 4.095 ( -4.685 -3.473 -2.107) 6.200 4.095 ( -4.685 -3.473 2.107) 6.200 4.208 ( -0.675 0.541 -2.035) 2.211 4.208 ( -0.675 0.541 2.035) 2.211 4.944 ( -2.398 -1.947 -2.745) 4.132 4.944 ( -2.398 -1.947 2.745) 4.132 5.259 ( 8.425 5.044 -6.878) 11.989 5.259 ( 8.425 5.044 6.878) 11.989 5.437 ( 3.882 2.540 -4.307) 6.330 5.437 ( 3.882 2.540 4.307) 6.330 6.074 ( 6.349 3.542 -3.836) 8.220 6.074 ( 6.349 3.542 3.836) 8.220 6.537 ( -8.845 -5.169 -5.415) 11.588 6.537 ( -8.845 -5.169 5.415) 11.588 6.806 ( -1.849 -0.992 -1.798) 2.764 6.806 ( -1.849 -0.992 1.798) 2.764 7.385 ( 1.191 0.679 -0.817) 1.596 7.385 ( 1.191 0.679 0.817) 1.596 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -3.470 -1.816 -7.395) 8.368 2.294 ( -3.470 -1.816 7.395) 8.368 2.530 ( -0.458 -0.478 -5.472) 5.512 2.530 ( -0.458 -0.478 5.472) 5.512 3.483 ( -1.063 -0.513 -4.701) 4.847 3.483 ( -1.063 -0.513 4.701) 4.847 3.998 ( -2.862 -2.237 -3.830) 5.279 3.998 ( -2.862 -2.237 3.830) 5.279 4.205 ( -0.346 0.595 -1.662) 1.799 4.205 ( -0.346 0.595 1.662) 1.799 4.900 ( -1.039 -1.175 -1.851) 2.426 4.900 ( -1.039 -1.175 1.851) 2.426 5.481 ( 9.249 3.139 -11.510) 15.096 5.481 ( 9.249 3.139 11.510) 15.096 5.524 ( 4.533 5.511 -4.230) 8.296 5.524 ( 4.533 5.511 4.230) 8.296 6.059 ( -8.162 -5.147 -2.602) 9.994 6.059 ( -8.162 -5.147 2.602) 9.994 6.454 ( 2.073 1.105 -8.439) 8.760 6.454 ( 2.073 1.105 8.439) 8.760 6.761 ( -2.103 -1.068 -2.867) 3.713 6.761 ( -2.103 -1.068 2.867) 3.713 7.396 ( -0.039 -0.038 -1.330) 1.331 7.396 ( -0.039 -0.038 1.330) 1.331 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 0.000 0.000 -5.983) 5.983 2.254 ( 0.000 0.000 5.983) 5.983 2.523 ( 0.000 0.000 -4.150) 4.150 2.523 ( 0.000 0.000 4.150) 4.150 3.470 ( 0.000 0.000 -5.846) 5.846 3.470 ( 0.000 0.000 5.846) 5.846 3.962 ( 0.000 0.000 -4.558) 4.558 3.962 ( 0.000 0.000 4.558) 4.558 4.205 ( 0.000 0.000 -0.802) 0.802 4.205 ( 0.000 0.000 0.802) 0.802 4.885 ( 0.000 0.000 -0.423) 0.423 4.885 ( 0.000 0.000 0.423) 0.423 5.534 ( 0.000 0.000 -1.218) 1.218 5.534 ( 0.000 0.000 1.218) 1.218 5.729 ( 0.000 0.000 -2.799) 2.799 5.729 ( 0.000 0.000 2.799) 2.799 5.853 ( 0.000 0.000 -3.459) 3.459 5.853 ( 0.000 0.000 3.459) 3.459 6.500 ( 0.000 0.000 -6.912) 6.912 6.500 ( 0.000 0.000 6.912) 6.912 6.731 ( 0.000 0.000 -3.370) 3.370 6.731 ( 0.000 0.000 3.370) 3.370 7.394 ( 0.000 -0.000 -1.560) 1.560 7.394 ( 0.000 0.000 1.560) 1.560 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( -2.540 -4.617 -11.029) 12.223 2.429 ( -2.540 -4.617 11.029) 12.223 2.539 ( -0.567 -0.750 -9.495) 9.541 2.539 ( -0.567 -0.750 9.495) 9.541 3.516 ( -0.298 -0.580 -2.731) 2.808 3.516 ( -0.298 -0.580 2.731) 2.808 4.144 ( -3.665 -3.485 -3.379) 6.083 4.144 ( -3.665 -3.485 3.379) 6.083 4.181 ( 0.023 -3.011 -4.579) 5.480 4.181 ( 0.023 -3.011 4.579) 5.480 4.998 ( -0.329 0.427 -3.081) 3.127 4.998 ( -0.329 0.427 3.081) 3.127 5.178 ( 2.904 4.410 -6.694) 8.526 5.178 ( 2.904 4.410 6.694) 8.526 5.415 ( 2.704 4.411 -5.175) 7.318 5.415 ( 2.704 4.411 5.175) 7.318 6.032 ( 4.500 7.923 -4.068) 9.979 6.032 ( 4.500 7.923 4.068) 9.979 6.593 ( -5.627 -9.667 -4.555) 12.077 6.593 ( -5.627 -9.667 4.555) 12.077 6.818 ( -0.857 -1.575 -3.359) 3.808 6.818 ( -0.857 -1.575 3.359) 3.808 7.377 ( 0.936 1.632 -0.813) 2.050 7.377 ( 0.936 1.632 0.813) 2.050 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( -3.421 -2.329 -8.565) 9.513 2.340 ( -3.421 -2.329 8.565) 9.513 2.514 ( -0.240 -2.476 -6.524) 6.982 2.514 ( -0.240 -2.476 6.524) 6.982 3.504 ( -0.866 0.291 -2.631) 2.785 3.504 ( -0.866 0.291 2.631) 2.785 4.031 ( -4.420 -3.301 -3.430) 6.496 4.031 ( -4.420 -3.301 3.430) 6.496 4.164 ( 1.686 -4.153 -5.348) 6.978 4.164 ( 1.686 -4.153 5.348) 6.978 4.998 ( -4.246 7.098 -2.529) 8.649 4.998 ( -4.246 7.098 2.529) 8.649 5.328 ( 10.148 2.370 -9.110) 13.842 5.328 ( 10.148 2.370 9.110) 13.842 5.506 ( 3.170 3.837 -1.352) 5.157 5.506 ( 3.170 3.837 1.352) 5.157 6.104 ( -2.735 -3.055 -2.473) 4.789 6.104 ( -2.735 -3.055 2.473) 4.789 6.452 ( -1.125 -1.003 -7.894) 8.036 6.452 ( -1.125 -1.003 7.894) 8.036 6.781 ( -1.553 -1.531 -4.794) 5.267 6.781 ( -1.553 -1.531 4.794) 5.267 7.395 ( 0.173 0.135 -1.721) 1.735 7.395 ( 0.173 0.135 1.721) 1.735 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( -2.364 0.565 -5.730) 6.224 2.280 ( -2.364 0.565 5.730) 6.224 2.492 ( 1.230 -3.355 -3.990) 5.356 2.492 ( 1.230 -3.355 3.990) 5.356 3.494 ( -1.342 1.606 -4.200) 4.693 3.494 ( -1.342 1.606 4.200) 4.693 3.956 ( -0.774 -2.295 -3.791) 4.499 3.956 ( -0.774 -2.295 3.791) 4.499 4.153 ( 2.008 -4.524 -8.043) 9.444 4.153 ( 2.008 -4.524 8.043) 9.444 4.997 ( -5.596 9.997 -3.707) 12.042 4.997 ( -5.596 9.997 3.707) 12.042 5.498 ( 5.377 -0.064 -9.149) 10.612 5.498 ( 5.377 -0.064 9.149) 10.612 5.632 ( 8.862 3.628 -3.544) 10.211 5.632 ( 8.862 3.628 3.544) 10.211 5.906 ( -8.986 -9.648 -4.043) 13.791 5.906 ( -8.986 -9.648 4.043) 13.791 6.502 ( 1.702 3.341 -8.019) 8.853 6.502 ( 1.702 3.341 8.019) 8.853 6.741 ( -1.367 -0.919 -4.464) 4.759 6.741 ( -1.367 -0.919 4.464) 4.759 7.392 ( -0.060 -0.336 -1.751) 1.784 7.392 ( -0.060 -0.336 1.751) 1.784 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 0.541 2.163 -6.397) 6.775 2.278 ( 0.541 2.163 6.397) 6.775 2.495 ( 2.464 -2.565 -2.975) 4.637 2.495 ( 2.464 -2.565 2.975) 4.637 3.493 ( -0.804 1.903 -5.512) 5.887 3.493 ( -0.804 1.903 5.512) 5.887 3.963 ( 2.889 -0.071 -2.420) 3.770 3.963 ( 2.889 -0.071 2.420) 3.770 4.144 ( 2.249 -4.417 -9.621) 10.823 4.144 ( 2.249 -4.417 9.621) 10.823 5.003 ( -5.401 10.190 -5.022) 12.579 5.003 ( -5.401 10.190 5.022) 12.579 5.514 ( -1.316 -4.109 -8.741) 9.748 5.514 ( -1.316 -4.109 8.741) 9.748 5.600 ( -8.763 -6.727 -7.421) 13.308 5.600 ( -8.763 -6.727 7.421) 13.308 5.918 ( 12.499 2.968 -3.206) 13.241 5.918 ( 12.499 2.968 3.206) 13.241 6.504 ( -3.677 0.261 -7.581) 8.430 6.504 ( -3.677 0.261 7.581) 8.430 6.739 ( 1.369 0.640 -1.060) 1.846 6.739 ( 1.369 0.640 1.060) 1.846 7.392 ( 0.334 -0.108 -0.842) 0.912 7.392 ( 0.334 -0.108 0.842) 0.912 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 3.809 1.937 -9.074) 10.030 2.337 ( 3.809 1.937 9.074) 10.030 2.518 ( 2.175 -1.190 -5.907) 6.406 2.518 ( 2.175 -1.190 5.907) 6.406 3.503 ( 0.224 0.975 -4.243) 4.359 3.503 ( 0.224 0.975 4.243) 4.359 4.045 ( 5.180 2.020 -1.315) 5.714 4.045 ( 5.180 2.020 1.315) 5.714 4.147 ( 2.622 -3.210 -8.896) 9.815 4.147 ( 2.622 -3.210 8.896) 9.815 5.008 ( -4.106 6.918 -5.294) 9.630 5.008 ( -4.106 6.918 5.294) 9.630 5.327 ( -7.504 -8.154 -6.178) 12.687 5.327 ( -7.504 -8.154 6.178) 12.687 5.496 ( -4.230 0.060 -3.551) 5.524 5.496 ( -4.230 0.060 3.551) 5.524 6.108 ( 3.756 0.559 -1.769) 4.189 6.108 ( 3.756 0.559 1.769) 4.189 6.454 ( 1.400 0.407 -7.762) 7.898 6.454 ( 1.400 0.407 7.762) 7.898 6.780 ( 2.167 0.689 -2.504) 3.382 6.780 ( 2.167 0.689 2.504) 3.382 7.395 ( -0.209 -0.094 -0.442) 0.498 7.395 ( -0.209 -0.094 0.442) 0.498 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 0.053 -0.365 -7.112) 7.122 2.313 ( 0.053 -0.365 7.112) 7.122 2.454 ( -2.158 -3.248 -3.543) 5.268 2.454 ( -2.158 -3.248 3.543) 5.268 3.519 ( 0.672 0.998 -3.375) 3.583 3.519 ( 0.672 0.998 3.375) 3.583 3.954 ( -2.951 -4.110 -1.150) 5.189 3.954 ( -2.951 -4.110 1.150) 5.189 4.100 ( -0.361 -1.732 -15.298) 15.400 4.100 ( -0.361 -1.732 15.298) 15.400 5.163 ( 3.589 7.441 -6.691) 10.631 5.163 ( 3.589 7.441 6.691) 10.631 5.384 ( 2.382 4.303 -8.246) 9.601 5.384 ( 2.382 4.303 8.246) 9.601 5.572 ( 2.965 3.039 -1.805) 4.614 5.572 ( 2.965 3.039 1.805) 4.614 5.941 ( -7.197 -11.508 -4.035) 14.160 5.941 ( -7.197 -11.508 4.035) 14.160 6.506 ( 2.412 4.364 -8.575) 9.919 6.506 ( 2.412 4.364 8.575) 9.919 6.748 ( -0.846 -1.711 -3.594) 4.069 6.748 ( -0.846 -1.711 3.594) 4.069 7.391 ( -0.241 -0.395 -1.163) 1.251 7.391 ( -0.241 -0.395 1.163) 1.251 ======================= 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 2.32e-04 2.32e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( -1.828 2.926 -4.252) 5.476 2.317 ( -1.828 2.926 4.252) 5.476 2.412 ( 2.559 -4.182 -1.412) 5.102 2.412 ( 2.559 -4.182 1.412) 5.102 3.532 ( -0.941 1.568 -2.631) 3.204 3.532 ( -0.941 1.568 2.631) 3.204 3.906 ( 1.428 -2.211 -0.454) 2.671 3.906 ( 1.428 -2.211 0.454) 2.671 4.087 ( 0.732 -1.549 -17.619) 17.702 4.087 ( 0.732 -1.549 17.619) 17.702 5.230 ( -6.672 11.939 -8.292) 15.995 5.230 ( -6.672 11.939 8.292) 15.995 5.457 ( 3.411 -5.320 -12.425) 13.940 5.457 ( 3.411 -5.320 12.425) 13.940 5.651 ( -1.104 -1.158 -6.481) 6.675 5.651 ( -1.104 -1.158 6.481) 6.675 5.750 ( 3.536 -3.949 -5.611) 7.719 5.750 ( 3.536 -3.949 5.611) 7.719 6.558 ( -0.956 1.755 -9.354) 9.566 6.558 ( -0.956 1.755 9.354) 9.566 6.727 ( 0.151 -0.377 -1.390) 1.448 6.727 ( 0.151 -0.377 1.390) 1.448 7.386 ( 0.139 -0.233 -0.704) 0.755 7.386 ( 0.139 -0.233 0.704) 0.755 =================== 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 10.0 585.287 585.287 478.025 0.000 -0.000 -0.000 3/18432 20.0 183.989 183.989 231.844 0.000 -0.000 -0.000 3/18432 30.0 80.210 80.210 117.120 -0.000 -0.000 -0.000 3/18432 40.0 41.003 41.003 63.442 -0.000 -0.000 -0.000 3/18432 50.0 24.093 24.093 38.553 -0.000 -0.000 -0.000 3/18432 60.0 16.007 16.007 26.247 -0.000 -0.000 -0.000 3/18432 70.0 11.674 11.674 19.498 -0.000 0.000 -0.000 3/18432 80.0 9.105 9.105 15.418 -0.000 0.000 -0.000 3/18432 90.0 7.449 7.449 12.745 -0.000 0.000 -0.000 3/18432 100.0 6.309 6.309 10.878 -0.000 0.000 -0.000 3/18432 110.0 5.481 5.481 9.506 -0.000 0.000 -0.000 3/18432 120.0 4.855 4.855 8.457 -0.000 0.000 -0.000 3/18432 130.0 4.364 4.364 7.628 -0.000 0.000 -0.000 3/18432 140.0 3.969 3.969 6.956 -0.000 0.000 -0.000 3/18432 150.0 3.644 3.644 6.400 -0.000 0.000 -0.000 3/18432 160.0 3.371 3.371 5.930 -0.000 0.000 -0.000 3/18432 170.0 3.138 3.138 5.529 -0.000 0.000 -0.000 3/18432 180.0 2.938 2.938 5.182 -0.000 0.000 -0.000 3/18432 190.0 2.763 2.763 4.877 -0.000 0.000 -0.000 3/18432 200.0 2.608 2.608 4.609 -0.000 0.000 -0.000 3/18432 210.0 2.471 2.471 4.369 -0.000 0.000 -0.000 3/18432 220.0 2.349 2.349 4.155 -0.000 0.000 -0.000 3/18432 230.0 2.238 2.238 3.961 -0.000 0.000 -0.000 3/18432 240.0 2.138 2.138 3.785 -0.000 0.000 -0.000 3/18432 250.0 2.047 2.047 3.625 -0.000 0.000 -0.000 3/18432 260.0 1.963 1.963 3.478 -0.000 0.000 -0.000 3/18432 270.0 1.886 1.886 3.343 -0.000 0.000 -0.000 3/18432 280.0 1.816 1.816 3.218 -0.000 0.000 -0.000 3/18432 290.0 1.750 1.750 3.103 -0.000 0.000 -0.000 3/18432 300.0 1.689 1.689 2.996 -0.000 0.000 -0.000 3/18432 310.0 1.633 1.633 2.896 -0.000 0.000 -0.000 3/18432 320.0 1.580 1.580 2.802 -0.000 0.000 -0.000 3/18432 330.0 1.530 1.530 2.715 -0.000 0.000 -0.000 3/18432 340.0 1.484 1.484 2.633 -0.000 0.000 -0.000 3/18432 350.0 1.441 1.441 2.556 -0.000 0.000 -0.000 3/18432 360.0 1.400 1.400 2.484 -0.000 0.000 -0.000 3/18432 370.0 1.361 1.361 2.415 -0.000 0.000 -0.000 3/18432 380.0 1.324 1.324 2.350 -0.000 0.000 -0.000 3/18432 390.0 1.290 1.290 2.289 -0.000 0.000 -0.000 3/18432 400.0 1.257 1.257 2.231 -0.000 0.000 -0.000 3/18432 410.0 1.226 1.226 2.176 -0.000 0.000 -0.000 3/18432 420.0 1.196 1.196 2.123 -0.000 0.000 -0.000 3/18432 430.0 1.168 1.168 2.073 -0.000 0.000 -0.000 3/18432 440.0 1.141 1.141 2.025 -0.000 0.000 -0.000 3/18432 450.0 1.115 1.115 1.980 -0.000 0.000 -0.000 3/18432 460.0 1.091 1.091 1.936 -0.000 0.000 -0.000 3/18432 470.0 1.067 1.067 1.895 -0.000 0.000 -0.000 3/18432 480.0 1.045 1.045 1.855 -0.000 0.000 -0.000 3/18432 490.0 1.023 1.023 1.817 -0.000 0.000 -0.000 3/18432 500.0 1.003 1.003 1.780 -0.000 0.000 -0.000 3/18432 510.0 0.983 0.983 1.745 -0.000 0.000 -0.000 3/18432 520.0 0.964 0.964 1.711 -0.000 0.000 -0.000 3/18432 530.0 0.945 0.945 1.679 -0.000 0.000 -0.000 3/18432 540.0 0.928 0.928 1.648 -0.000 0.000 -0.000 3/18432 550.0 0.911 0.911 1.617 -0.000 0.000 -0.000 3/18432 560.0 0.894 0.894 1.588 -0.000 0.000 -0.000 3/18432 570.0 0.879 0.879 1.560 -0.000 0.000 -0.000 3/18432 580.0 0.863 0.863 1.533 -0.000 0.000 -0.000 3/18432 590.0 0.849 0.849 1.507 -0.000 0.000 -0.000 3/18432 600.0 0.834 0.834 1.482 -0.000 0.000 -0.000 3/18432 610.0 0.821 0.821 1.458 -0.000 0.000 -0.000 3/18432 620.0 0.807 0.807 1.434 -0.000 0.000 -0.000 3/18432 630.0 0.795 0.795 1.411 -0.000 0.000 -0.000 3/18432 640.0 0.782 0.782 1.389 -0.000 0.000 -0.000 3/18432 650.0 0.770 0.770 1.368 -0.000 0.000 -0.000 3/18432 660.0 0.758 0.758 1.347 -0.000 0.000 -0.000 3/18432 670.0 0.747 0.747 1.327 -0.000 0.000 -0.000 3/18432 680.0 0.736 0.736 1.307 -0.000 0.000 -0.000 3/18432 690.0 0.725 0.725 1.288 -0.000 0.000 -0.000 3/18432 700.0 0.715 0.715 1.270 -0.000 0.000 -0.000 3/18432 710.0 0.705 0.705 1.252 -0.000 0.000 -0.000 3/18432 720.0 0.695 0.695 1.235 -0.000 0.000 -0.000 3/18432 730.0 0.686 0.686 1.218 -0.000 0.000 -0.000 3/18432 740.0 0.676 0.676 1.201 -0.000 0.000 -0.000 3/18432 750.0 0.667 0.667 1.185 -0.000 0.000 -0.000 3/18432 760.0 0.658 0.658 1.170 -0.000 0.000 -0.000 3/18432 770.0 0.650 0.650 1.154 -0.000 0.000 -0.000 3/18432 780.0 0.642 0.642 1.140 -0.000 0.000 -0.000 3/18432 790.0 0.633 0.633 1.125 -0.000 0.000 -0.000 3/18432 800.0 0.626 0.626 1.111 -0.000 0.000 -0.000 3/18432 810.0 0.618 0.618 1.097 -0.000 0.000 -0.000 3/18432 820.0 0.610 0.610 1.084 -0.000 0.000 -0.000 3/18432 830.0 0.603 0.603 1.071 -0.000 0.000 -0.000 3/18432 840.0 0.596 0.596 1.058 -0.000 0.000 -0.000 3/18432 850.0 0.589 0.589 1.046 -0.000 0.000 -0.000 3/18432 860.0 0.582 0.582 1.034 -0.000 0.000 -0.000 3/18432 870.0 0.575 0.575 1.022 -0.000 0.000 -0.000 3/18432 880.0 0.569 0.569 1.010 -0.000 0.000 -0.000 3/18432 890.0 0.562 0.562 0.999 -0.000 0.000 -0.000 3/18432 900.0 0.556 0.556 0.988 -0.000 0.000 -0.000 3/18432 910.0 0.550 0.550 0.977 -0.000 0.000 -0.000 3/18432 920.0 0.544 0.544 0.966 -0.000 0.000 -0.000 3/18432 930.0 0.538 0.538 0.956 -0.000 0.000 -0.000 3/18432 940.0 0.532 0.532 0.946 -0.000 0.000 -0.000 3/18432 950.0 0.527 0.527 0.936 -0.000 0.000 -0.000 3/18432 960.0 0.521 0.521 0.926 -0.000 0.000 -0.000 3/18432 970.0 0.516 0.516 0.917 -0.000 0.000 -0.000 3/18432 980.0 0.511 0.511 0.907 -0.000 0.000 -0.000 3/18432 990.0 0.506 0.506 0.898 -0.000 0.000 -0.000 3/18432 1000.0 0.500 0.500 0.889 -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 05:21:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|