----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:11:04]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.869325720883907 0.000000000000000 0.000000000000000 b -4.434662860441954 7.681061388724193 0.000000000000000 c 0.000000000000000 0.000000000000000 5.983276000000000 Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.32205751767530 32.065 2 S 0.66666666666667 0.33333333333333 0.67794248232470 32.065 3 S 0.33333333333333 0.66666666666667 0.67794248232470 32.065 4 S 0.33333333333333 0.66666666666667 0.32205751767530 32.065 *5 S 0.00000000000000 0.00000000000000 0.82334587458664 32.065 6 S 0.00000000000000 0.00000000000000 0.17665412541336 32.065 *7 Rb 0.00000000000000 0.30592201077963 0.50000000000000 85.468 8 Rb 0.69407798922037 0.69407798922037 0.50000000000000 85.468 9 Rb 0.30592201077963 0.00000000000000 0.50000000000000 85.468 *10 Rb 0.00000000000000 0.64155846756404 0.00000000000000 85.468 11 Rb 0.35844153243596 0.35844153243596 0.00000000000000 85.468 12 Rb 0.64155846756404 0.00000000000000 0.00000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.869325720883907 0.000000000000000 0.000000000000000 b -4.434662860441954 7.681061388724193 0.000000000000000 c 0.000000000000000 0.000000000000000 5.983276000000000 Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.32205751767530 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.67794248232470 32.065 > 2 3 S 0.33333333333333 0.66666666666667 0.67794248232470 32.065 > 3 4 S 0.33333333333333 0.66666666666667 0.32205751767530 32.065 > 4 *5 S 0.00000000000000 0.00000000000000 0.82334587458664 32.065 > 5 6 S 0.00000000000000 0.00000000000000 0.17665412541336 32.065 > 6 *7 Rb 0.00000000000000 0.30592201077963 0.50000000000000 85.468 > 7 8 Rb 0.69407798922037 0.69407798922037 0.50000000000000 85.468 > 8 9 Rb 0.30592201077963 0.00000000000000 0.50000000000000 85.468 > 9 *10 Rb 0.00000000000000 0.64155846756404 0.00000000000000 85.468 > 10 11 Rb 0.35844153243596 0.35844153243596 0.00000000000000 85.468 > 11 12 Rb 0.64155846756404 0.00000000000000 0.00000000000000 85.468 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.738651441767814 0.000000000000000 0.000000000000000 b -8.869325720883907 15.362122777448386 0.000000000000000 c 0.000000000000000 0.000000000000000 17.949828000000000 Atomic positions (fractional): *1 S 0.33333333333333 0.16666666666667 0.10735250589177 32.065 > 1 2 S 0.83333333333333 0.16666666666667 0.10735250589177 32.065 > 1 3 S 0.33333333333333 0.66666666666667 0.10735250589177 32.065 > 1 4 S 0.83333333333333 0.66666666666667 0.10735250589177 32.065 > 1 5 S 0.33333333333333 0.16666666666667 0.44068583922510 32.065 > 1 6 S 0.83333333333333 0.16666666666667 0.44068583922510 32.065 > 1 7 S 0.33333333333333 0.66666666666667 0.44068583922510 32.065 > 1 8 S 0.83333333333333 0.66666666666667 0.44068583922510 32.065 > 1 9 S 0.33333333333333 0.16666666666667 0.77401917255843 32.065 > 1 10 S 0.83333333333333 0.16666666666667 0.77401917255843 32.065 > 1 11 S 0.33333333333333 0.66666666666667 0.77401917255843 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.77401917255843 32.065 > 1 13 S 0.33333333333333 0.16666666666667 0.22598082744157 32.065 > 2 14 S 0.83333333333333 0.16666666666667 0.22598082744157 32.065 > 2 15 S 0.33333333333333 0.66666666666667 0.22598082744157 32.065 > 2 16 S 0.83333333333333 0.66666666666667 0.22598082744157 32.065 > 2 17 S 0.33333333333333 0.16666666666667 0.55931416077490 32.065 > 2 18 S 0.83333333333333 0.16666666666667 0.55931416077490 32.065 > 2 19 S 0.33333333333333 0.66666666666667 0.55931416077490 32.065 > 2 20 S 0.83333333333333 0.66666666666667 0.55931416077490 32.065 > 2 21 S 0.33333333333333 0.16666666666667 0.89264749410823 32.065 > 2 22 S 0.83333333333333 0.16666666666667 0.89264749410823 32.065 > 2 23 S 0.33333333333333 0.66666666666667 0.89264749410823 32.065 > 2 24 S 0.83333333333333 0.66666666666667 0.89264749410823 32.065 > 2 25 S 0.16666666666667 0.33333333333333 0.22598082744157 32.065 > 3 26 S 0.66666666666667 0.33333333333333 0.22598082744157 32.065 > 3 27 S 0.16666666666667 0.83333333333333 0.22598082744157 32.065 > 3 28 S 0.66666666666667 0.83333333333333 0.22598082744157 32.065 > 3 29 S 0.16666666666667 0.33333333333333 0.55931416077490 32.065 > 3 30 S 0.66666666666667 0.33333333333333 0.55931416077490 32.065 > 3 31 S 0.16666666666667 0.83333333333333 0.55931416077490 32.065 > 3 32 S 0.66666666666667 0.83333333333333 0.55931416077490 32.065 > 3 33 S 0.16666666666667 0.33333333333333 0.89264749410823 32.065 > 3 34 S 0.66666666666667 0.33333333333333 0.89264749410823 32.065 > 3 35 S 0.16666666666667 0.83333333333333 0.89264749410823 32.065 > 3 36 S 0.66666666666667 0.83333333333333 0.89264749410823 32.065 > 3 37 S 0.16666666666667 0.33333333333333 0.10735250589177 32.065 > 4 38 S 0.66666666666667 0.33333333333333 0.10735250589177 32.065 > 4 39 S 0.16666666666667 0.83333333333333 0.10735250589177 32.065 > 4 40 S 0.66666666666667 0.83333333333333 0.10735250589177 32.065 > 4 41 S 0.16666666666667 0.33333333333333 0.44068583922510 32.065 > 4 42 S 0.66666666666667 0.33333333333333 0.44068583922510 32.065 > 4 43 S 0.16666666666667 0.83333333333333 0.44068583922510 32.065 > 4 44 S 0.66666666666667 0.83333333333333 0.44068583922510 32.065 > 4 45 S 0.16666666666667 0.33333333333333 0.77401917255843 32.065 > 4 46 S 0.66666666666667 0.33333333333333 0.77401917255843 32.065 > 4 47 S 0.16666666666667 0.83333333333333 0.77401917255843 32.065 > 4 48 S 0.66666666666667 0.83333333333333 0.77401917255843 32.065 > 4 *49 S 0.00000000000000 0.00000000000000 0.27444862486221 32.065 > 5 50 S 0.50000000000000 0.00000000000000 0.27444862486221 32.065 > 5 51 S 0.00000000000000 0.50000000000000 0.27444862486221 32.065 > 5 52 S 0.50000000000000 0.50000000000000 0.27444862486221 32.065 > 5 53 S 0.00000000000000 0.00000000000000 0.60778195819555 32.065 > 5 54 S 0.50000000000000 0.00000000000000 0.60778195819555 32.065 > 5 55 S 0.00000000000000 0.50000000000000 0.60778195819555 32.065 > 5 56 S 0.50000000000000 0.50000000000000 0.60778195819555 32.065 > 5 57 S 0.00000000000000 0.00000000000000 0.94111529152888 32.065 > 5 58 S 0.50000000000000 0.00000000000000 0.94111529152888 32.065 > 5 59 S 0.00000000000000 0.50000000000000 0.94111529152888 32.065 > 5 60 S 0.50000000000000 0.50000000000000 0.94111529152888 32.065 > 5 61 S 0.00000000000000 0.00000000000000 0.05888470847112 32.065 > 6 62 S 0.50000000000000 0.00000000000000 0.05888470847112 32.065 > 6 63 S 0.00000000000000 0.50000000000000 0.05888470847112 32.065 > 6 64 S 0.50000000000000 0.50000000000000 0.05888470847112 32.065 > 6 65 S 0.00000000000000 0.00000000000000 0.39221804180445 32.065 > 6 66 S 0.50000000000000 0.00000000000000 0.39221804180445 32.065 > 6 67 S 0.00000000000000 0.50000000000000 0.39221804180445 32.065 > 6 68 S 0.50000000000000 0.50000000000000 0.39221804180445 32.065 > 6 69 S 0.00000000000000 0.00000000000000 0.72555137513778 32.065 > 6 70 S 0.50000000000000 0.00000000000000 0.72555137513778 32.065 > 6 71 S 0.00000000000000 0.50000000000000 0.72555137513778 32.065 > 6 72 S 0.50000000000000 0.50000000000000 0.72555137513778 32.065 > 6 *73 Rb 0.00000000000000 0.15296100538981 0.16666666666667 85.468 > 7 74 Rb 0.50000000000000 0.15296100538981 0.16666666666667 85.468 > 7 75 Rb 0.00000000000000 0.65296100538981 0.16666666666667 85.468 > 7 76 Rb 0.50000000000000 0.65296100538981 0.16666666666667 85.468 > 7 77 Rb 0.00000000000000 0.15296100538981 0.50000000000000 85.468 > 7 78 Rb 0.50000000000000 0.15296100538981 0.50000000000000 85.468 > 7 79 Rb 0.00000000000000 0.65296100538981 0.50000000000000 85.468 > 7 80 Rb 0.50000000000000 0.65296100538981 0.50000000000000 85.468 > 7 81 Rb 0.00000000000000 0.15296100538981 0.83333333333333 85.468 > 7 82 Rb 0.50000000000000 0.15296100538981 0.83333333333333 85.468 > 7 83 Rb 0.00000000000000 0.65296100538981 0.83333333333333 85.468 > 7 84 Rb 0.50000000000000 0.65296100538981 0.83333333333333 85.468 > 7 85 Rb 0.34703899461019 0.34703899461019 0.16666666666667 85.468 > 8 86 Rb 0.84703899461019 0.34703899461019 0.16666666666667 85.468 > 8 87 Rb 0.34703899461019 0.84703899461019 0.16666666666667 85.468 > 8 88 Rb 0.84703899461019 0.84703899461019 0.16666666666667 85.468 > 8 89 Rb 0.34703899461019 0.34703899461019 0.50000000000000 85.468 > 8 90 Rb 0.84703899461019 0.34703899461019 0.50000000000000 85.468 > 8 91 Rb 0.34703899461019 0.84703899461019 0.50000000000000 85.468 > 8 92 Rb 0.84703899461019 0.84703899461019 0.50000000000000 85.468 > 8 93 Rb 0.34703899461019 0.34703899461019 0.83333333333333 85.468 > 8 94 Rb 0.84703899461019 0.34703899461019 0.83333333333333 85.468 > 8 95 Rb 0.34703899461019 0.84703899461019 0.83333333333333 85.468 > 8 96 Rb 0.84703899461019 0.84703899461019 0.83333333333333 85.468 > 8 97 Rb 0.15296100538981 0.00000000000000 0.16666666666667 85.468 > 9 98 Rb 0.65296100538981 0.00000000000000 0.16666666666667 85.468 > 9 99 Rb 0.15296100538981 0.50000000000000 0.16666666666667 85.468 > 9 100 Rb 0.65296100538981 0.50000000000000 0.16666666666667 85.468 > 9 101 Rb 0.15296100538981 0.00000000000000 0.50000000000000 85.468 > 9 102 Rb 0.65296100538981 0.00000000000000 0.50000000000000 85.468 > 9 103 Rb 0.15296100538981 0.50000000000000 0.50000000000000 85.468 > 9 104 Rb 0.65296100538981 0.50000000000000 0.50000000000000 85.468 > 9 105 Rb 0.15296100538981 0.00000000000000 0.83333333333333 85.468 > 9 106 Rb 0.65296100538981 0.00000000000000 0.83333333333333 85.468 > 9 107 Rb 0.15296100538981 0.50000000000000 0.83333333333333 85.468 > 9 108 Rb 0.65296100538981 0.50000000000000 0.83333333333333 85.468 > 9 *109 Rb 0.00000000000000 0.32077923378202 0.00000000000000 85.468 > 10 110 Rb 0.50000000000000 0.32077923378202 0.00000000000000 85.468 > 10 111 Rb 0.00000000000000 0.82077923378202 0.00000000000000 85.468 > 10 112 Rb 0.50000000000000 0.82077923378202 0.00000000000000 85.468 > 10 113 Rb 0.00000000000000 0.32077923378202 0.33333333333333 85.468 > 10 114 Rb 0.50000000000000 0.32077923378202 0.33333333333333 85.468 > 10 115 Rb 0.00000000000000 0.82077923378202 0.33333333333333 85.468 > 10 116 Rb 0.50000000000000 0.82077923378202 0.33333333333333 85.468 > 10 117 Rb 0.00000000000000 0.32077923378202 0.66666666666667 85.468 > 10 118 Rb 0.50000000000000 0.32077923378202 0.66666666666667 85.468 > 10 119 Rb 0.00000000000000 0.82077923378202 0.66666666666667 85.468 > 10 120 Rb 0.50000000000000 0.82077923378202 0.66666666666667 85.468 > 10 121 Rb 0.17922076621798 0.17922076621798 0.00000000000000 85.468 > 11 122 Rb 0.67922076621798 0.17922076621798 0.00000000000000 85.468 > 11 123 Rb 0.17922076621798 0.67922076621798 0.00000000000000 85.468 > 11 124 Rb 0.67922076621798 0.67922076621798 0.00000000000000 85.468 > 11 125 Rb 0.17922076621798 0.17922076621798 0.33333333333333 85.468 > 11 126 Rb 0.67922076621798 0.17922076621798 0.33333333333333 85.468 > 11 127 Rb 0.17922076621798 0.67922076621798 0.33333333333333 85.468 > 11 128 Rb 0.67922076621798 0.67922076621798 0.33333333333333 85.468 > 11 129 Rb 0.17922076621798 0.17922076621798 0.66666666666667 85.468 > 11 130 Rb 0.67922076621798 0.17922076621798 0.66666666666667 85.468 > 11 131 Rb 0.17922076621798 0.67922076621798 0.66666666666667 85.468 > 11 132 Rb 0.67922076621798 0.67922076621798 0.66666666666667 85.468 > 11 133 Rb 0.32077923378202 0.00000000000000 0.00000000000000 85.468 > 12 134 Rb 0.82077923378202 0.00000000000000 0.00000000000000 85.468 > 12 135 Rb 0.32077923378202 0.50000000000000 0.00000000000000 85.468 > 12 136 Rb 0.82077923378202 0.50000000000000 0.00000000000000 85.468 > 12 137 Rb 0.32077923378202 0.00000000000000 0.33333333333333 85.468 > 12 138 Rb 0.82077923378202 0.00000000000000 0.33333333333333 85.468 > 12 139 Rb 0.32077923378202 0.50000000000000 0.33333333333333 85.468 > 12 140 Rb 0.82077923378202 0.50000000000000 0.33333333333333 85.468 > 12 141 Rb 0.32077923378202 0.00000000000000 0.66666666666667 85.468 > 12 142 Rb 0.82077923378202 0.00000000000000 0.66666666666667 85.468 > 12 143 Rb 0.32077923378202 0.50000000000000 0.66666666666667 85.468 > 12 144 Rb 0.82077923378202 0.50000000000000 0.66666666666667 85.468 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9987584 -0.0000000 0.0000000 0.0000000 2.9987584 0.0000000 0.0000000 0.0000000 3.5859404 -------------------------- Born effective charges -------------------------- 1 S -1.1512736 -0.0080733 0.0000000 0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 2 S -1.1512736 -0.0080733 0.0000000 0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 3 S -1.1512736 0.0080733 0.0000000 -0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 4 S -1.1512736 0.0080733 0.0000000 -0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 5 S -1.1425048 0.0000000 0.0000000 -0.0000000 -1.1425048 0.0000000 0.0000000 0.0000000 -1.0272548 6 S -1.1425048 0.0000000 0.0000000 -0.0000000 -1.1425048 0.0000000 0.0000000 0.0000000 -1.0272548 7 Rb 1.1558706 0.0064557 0.0000000 0.0064557 1.1484162 0.0000000 0.0000000 0.0000000 0.9375879 8 Rb 1.1558706 -0.0064557 0.0000000 -0.0064557 1.1484162 0.0000000 0.0000000 0.0000000 0.9375879 9 Rb 1.1446890 -0.0000000 0.0000000 -0.0000000 1.1595977 0.0000000 0.0000000 0.0000000 0.9375879 10 Rb 1.1356645 -0.0154040 0.0000000 -0.0154040 1.1534515 0.0000000 0.0000000 0.0000000 1.1597192 11 Rb 1.1356645 0.0154040 0.0000000 0.0154040 1.1534515 0.0000000 0.0000000 0.0000000 1.1597192 12 Rb 1.1623450 0.0000000 0.0000000 -0.0000000 1.1267710 0.0000000 0.0000000 0.0000000 1.1597192 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 727 Number of blocks in projector: 410 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 9 --- Eigsh_solver_block: 1 / 9 --- Block_size: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 9 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 3 / 9 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 4 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 9 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (727, 716), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (122, 118), data: True |-- (240, 240), data: True |-- (359, 352), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.021 Solver_block: 100 / 160 - Time: 0.779 Solver_block: 160 / 160 - Time: 0.516 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.323 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 727 Number of blocks in projector: 410 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 9 --- Eigsh_solver_block: 1 / 9 --- Block_size: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 9 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 3 / 9 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 4 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 9 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (727, 716), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (122, 118), data: True |-- (240, 240), data: True |-- (359, 352), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-07 23:11:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:11:15]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.869325720883907 0.000000000000000 0.000000000000000 b -4.434662860441954 7.681061388724193 0.000000000000000 c 0.000000000000000 0.000000000000000 5.983276000000000 Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.32205751767530 32.065 2 S 0.66666666666667 0.33333333333333 0.67794248232470 32.065 3 S 0.33333333333333 0.66666666666667 0.67794248232470 32.065 4 S 0.33333333333333 0.66666666666667 0.32205751767530 32.065 5 S 0.00000000000000 0.00000000000000 0.82334587458664 32.065 6 S 0.00000000000000 0.00000000000000 0.17665412541336 32.065 7 Rb 0.00000000000000 0.30592201077963 0.50000000000000 85.468 8 Rb 0.69407798922037 0.69407798922037 0.50000000000000 85.468 9 Rb 0.30592201077963 0.00000000000000 0.50000000000000 85.468 10 Rb 0.00000000000000 0.64155846756404 0.00000000000000 85.468 11 Rb 0.35844153243596 0.35844153243596 0.00000000000000 85.468 12 Rb 0.64155846756404 0.00000000000000 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.738651441767814 0.000000000000000 0.000000000000000 b -8.869325720883907 15.362122777448386 0.000000000000000 c 0.000000000000000 0.000000000000000 17.949828000000000 Atomic positions (fractional): 1 S 0.33333333333333 0.16666666666667 0.10735250589177 32.065 > 1 2 S 0.83333333333333 0.16666666666667 0.10735250589177 32.065 > 1 3 S 0.33333333333333 0.66666666666667 0.10735250589177 32.065 > 1 4 S 0.83333333333333 0.66666666666667 0.10735250589177 32.065 > 1 5 S 0.33333333333333 0.16666666666667 0.44068583922510 32.065 > 1 6 S 0.83333333333333 0.16666666666667 0.44068583922510 32.065 > 1 7 S 0.33333333333333 0.66666666666667 0.44068583922510 32.065 > 1 8 S 0.83333333333333 0.66666666666667 0.44068583922510 32.065 > 1 9 S 0.33333333333333 0.16666666666667 0.77401917255843 32.065 > 1 10 S 0.83333333333333 0.16666666666667 0.77401917255843 32.065 > 1 11 S 0.33333333333333 0.66666666666667 0.77401917255843 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.77401917255843 32.065 > 1 13 S 0.33333333333333 0.16666666666667 0.22598082744157 32.065 > 13 14 S 0.83333333333333 0.16666666666667 0.22598082744157 32.065 > 13 15 S 0.33333333333333 0.66666666666667 0.22598082744157 32.065 > 13 16 S 0.83333333333333 0.66666666666667 0.22598082744157 32.065 > 13 17 S 0.33333333333333 0.16666666666667 0.55931416077490 32.065 > 13 18 S 0.83333333333333 0.16666666666667 0.55931416077490 32.065 > 13 19 S 0.33333333333333 0.66666666666667 0.55931416077490 32.065 > 13 20 S 0.83333333333333 0.66666666666667 0.55931416077490 32.065 > 13 21 S 0.33333333333333 0.16666666666667 0.89264749410823 32.065 > 13 22 S 0.83333333333333 0.16666666666667 0.89264749410823 32.065 > 13 23 S 0.33333333333333 0.66666666666667 0.89264749410823 32.065 > 13 24 S 0.83333333333333 0.66666666666667 0.89264749410823 32.065 > 13 25 S 0.16666666666667 0.33333333333333 0.22598082744157 32.065 > 25 26 S 0.66666666666667 0.33333333333333 0.22598082744157 32.065 > 25 27 S 0.16666666666667 0.83333333333333 0.22598082744157 32.065 > 25 28 S 0.66666666666667 0.83333333333333 0.22598082744157 32.065 > 25 29 S 0.16666666666667 0.33333333333333 0.55931416077490 32.065 > 25 30 S 0.66666666666667 0.33333333333333 0.55931416077490 32.065 > 25 31 S 0.16666666666667 0.83333333333333 0.55931416077490 32.065 > 25 32 S 0.66666666666667 0.83333333333333 0.55931416077490 32.065 > 25 33 S 0.16666666666667 0.33333333333333 0.89264749410823 32.065 > 25 34 S 0.66666666666667 0.33333333333333 0.89264749410823 32.065 > 25 35 S 0.16666666666667 0.83333333333333 0.89264749410823 32.065 > 25 36 S 0.66666666666667 0.83333333333333 0.89264749410823 32.065 > 25 37 S 0.16666666666667 0.33333333333333 0.10735250589177 32.065 > 37 38 S 0.66666666666667 0.33333333333333 0.10735250589177 32.065 > 37 39 S 0.16666666666667 0.83333333333333 0.10735250589177 32.065 > 37 40 S 0.66666666666667 0.83333333333333 0.10735250589177 32.065 > 37 41 S 0.16666666666667 0.33333333333333 0.44068583922510 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.44068583922510 32.065 > 37 43 S 0.16666666666667 0.83333333333333 0.44068583922510 32.065 > 37 44 S 0.66666666666667 0.83333333333333 0.44068583922510 32.065 > 37 45 S 0.16666666666667 0.33333333333333 0.77401917255843 32.065 > 37 46 S 0.66666666666667 0.33333333333333 0.77401917255843 32.065 > 37 47 S 0.16666666666667 0.83333333333333 0.77401917255843 32.065 > 37 48 S 0.66666666666667 0.83333333333333 0.77401917255843 32.065 > 37 49 S 0.00000000000000 0.00000000000000 0.27444862486221 32.065 > 49 50 S 0.50000000000000 0.00000000000000 0.27444862486221 32.065 > 49 51 S 0.00000000000000 0.50000000000000 0.27444862486221 32.065 > 49 52 S 0.50000000000000 0.50000000000000 0.27444862486221 32.065 > 49 53 S 0.00000000000000 0.00000000000000 0.60778195819555 32.065 > 49 54 S 0.50000000000000 0.00000000000000 0.60778195819555 32.065 > 49 55 S 0.00000000000000 0.50000000000000 0.60778195819555 32.065 > 49 56 S 0.50000000000000 0.50000000000000 0.60778195819555 32.065 > 49 57 S 0.00000000000000 0.00000000000000 0.94111529152888 32.065 > 49 58 S 0.50000000000000 0.00000000000000 0.94111529152888 32.065 > 49 59 S 0.00000000000000 0.50000000000000 0.94111529152888 32.065 > 49 60 S 0.50000000000000 0.50000000000000 0.94111529152888 32.065 > 49 61 S 0.00000000000000 0.00000000000000 0.05888470847112 32.065 > 61 62 S 0.50000000000000 0.00000000000000 0.05888470847112 32.065 > 61 63 S 0.00000000000000 0.50000000000000 0.05888470847112 32.065 > 61 64 S 0.50000000000000 0.50000000000000 0.05888470847112 32.065 > 61 65 S 0.00000000000000 0.00000000000000 0.39221804180445 32.065 > 61 66 S 0.50000000000000 0.00000000000000 0.39221804180445 32.065 > 61 67 S 0.00000000000000 0.50000000000000 0.39221804180445 32.065 > 61 68 S 0.50000000000000 0.50000000000000 0.39221804180445 32.065 > 61 69 S 0.00000000000000 0.00000000000000 0.72555137513778 32.065 > 61 70 S 0.50000000000000 0.00000000000000 0.72555137513778 32.065 > 61 71 S 0.00000000000000 0.50000000000000 0.72555137513778 32.065 > 61 72 S 0.50000000000000 0.50000000000000 0.72555137513778 32.065 > 61 73 Rb 0.00000000000000 0.15296100538981 0.16666666666667 85.468 > 73 74 Rb 0.50000000000000 0.15296100538981 0.16666666666667 85.468 > 73 75 Rb 0.00000000000000 0.65296100538981 0.16666666666667 85.468 > 73 76 Rb 0.50000000000000 0.65296100538981 0.16666666666667 85.468 > 73 77 Rb 0.00000000000000 0.15296100538981 0.50000000000000 85.468 > 73 78 Rb 0.50000000000000 0.15296100538981 0.50000000000000 85.468 > 73 79 Rb 0.00000000000000 0.65296100538981 0.50000000000000 85.468 > 73 80 Rb 0.50000000000000 0.65296100538981 0.50000000000000 85.468 > 73 81 Rb 0.00000000000000 0.15296100538981 0.83333333333333 85.468 > 73 82 Rb 0.50000000000000 0.15296100538981 0.83333333333333 85.468 > 73 83 Rb 0.00000000000000 0.65296100538981 0.83333333333333 85.468 > 73 84 Rb 0.50000000000000 0.65296100538981 0.83333333333333 85.468 > 73 85 Rb 0.34703899461019 0.34703899461019 0.16666666666667 85.468 > 85 86 Rb 0.84703899461019 0.34703899461019 0.16666666666667 85.468 > 85 87 Rb 0.34703899461019 0.84703899461019 0.16666666666667 85.468 > 85 88 Rb 0.84703899461019 0.84703899461019 0.16666666666667 85.468 > 85 89 Rb 0.34703899461019 0.34703899461019 0.50000000000000 85.468 > 85 90 Rb 0.84703899461019 0.34703899461019 0.50000000000000 85.468 > 85 91 Rb 0.34703899461019 0.84703899461019 0.50000000000000 85.468 > 85 92 Rb 0.84703899461019 0.84703899461019 0.50000000000000 85.468 > 85 93 Rb 0.34703899461019 0.34703899461019 0.83333333333333 85.468 > 85 94 Rb 0.84703899461019 0.34703899461019 0.83333333333333 85.468 > 85 95 Rb 0.34703899461019 0.84703899461019 0.83333333333333 85.468 > 85 96 Rb 0.84703899461019 0.84703899461019 0.83333333333333 85.468 > 85 97 Rb 0.15296100538981 0.00000000000000 0.16666666666667 85.468 > 97 98 Rb 0.65296100538981 0.00000000000000 0.16666666666667 85.468 > 97 99 Rb 0.15296100538981 0.50000000000000 0.16666666666667 85.468 > 97 100 Rb 0.65296100538981 0.50000000000000 0.16666666666667 85.468 > 97 101 Rb 0.15296100538981 0.00000000000000 0.50000000000000 85.468 > 97 102 Rb 0.65296100538981 0.00000000000000 0.50000000000000 85.468 > 97 103 Rb 0.15296100538981 0.50000000000000 0.50000000000000 85.468 > 97 104 Rb 0.65296100538981 0.50000000000000 0.50000000000000 85.468 > 97 105 Rb 0.15296100538981 0.00000000000000 0.83333333333333 85.468 > 97 106 Rb 0.65296100538981 0.00000000000000 0.83333333333333 85.468 > 97 107 Rb 0.15296100538981 0.50000000000000 0.83333333333333 85.468 > 97 108 Rb 0.65296100538981 0.50000000000000 0.83333333333333 85.468 > 97 109 Rb 0.00000000000000 0.32077923378202 0.00000000000000 85.468 > 109 110 Rb 0.50000000000000 0.32077923378202 0.00000000000000 85.468 > 109 111 Rb 0.00000000000000 0.82077923378202 0.00000000000000 85.468 > 109 112 Rb 0.50000000000000 0.82077923378202 0.00000000000000 85.468 > 109 113 Rb 0.00000000000000 0.32077923378202 0.33333333333333 85.468 > 109 114 Rb 0.50000000000000 0.32077923378202 0.33333333333333 85.468 > 109 115 Rb 0.00000000000000 0.82077923378202 0.33333333333333 85.468 > 109 116 Rb 0.50000000000000 0.82077923378202 0.33333333333333 85.468 > 109 117 Rb 0.00000000000000 0.32077923378202 0.66666666666667 85.468 > 109 118 Rb 0.50000000000000 0.32077923378202 0.66666666666667 85.468 > 109 119 Rb 0.00000000000000 0.82077923378202 0.66666666666667 85.468 > 109 120 Rb 0.50000000000000 0.82077923378202 0.66666666666667 85.468 > 109 121 Rb 0.17922076621798 0.17922076621798 0.00000000000000 85.468 > 121 122 Rb 0.67922076621798 0.17922076621798 0.00000000000000 85.468 > 121 123 Rb 0.17922076621798 0.67922076621798 0.00000000000000 85.468 > 121 124 Rb 0.67922076621798 0.67922076621798 0.00000000000000 85.468 > 121 125 Rb 0.17922076621798 0.17922076621798 0.33333333333333 85.468 > 121 126 Rb 0.67922076621798 0.17922076621798 0.33333333333333 85.468 > 121 127 Rb 0.17922076621798 0.67922076621798 0.33333333333333 85.468 > 121 128 Rb 0.67922076621798 0.67922076621798 0.33333333333333 85.468 > 121 129 Rb 0.17922076621798 0.17922076621798 0.66666666666667 85.468 > 121 130 Rb 0.67922076621798 0.17922076621798 0.66666666666667 85.468 > 121 131 Rb 0.17922076621798 0.67922076621798 0.66666666666667 85.468 > 121 132 Rb 0.67922076621798 0.67922076621798 0.66666666666667 85.468 > 121 133 Rb 0.32077923378202 0.00000000000000 0.00000000000000 85.468 > 133 134 Rb 0.82077923378202 0.00000000000000 0.00000000000000 85.468 > 133 135 Rb 0.32077923378202 0.50000000000000 0.00000000000000 85.468 > 133 136 Rb 0.82077923378202 0.50000000000000 0.00000000000000 85.468 > 133 137 Rb 0.32077923378202 0.00000000000000 0.33333333333333 85.468 > 133 138 Rb 0.82077923378202 0.00000000000000 0.33333333333333 85.468 > 133 139 Rb 0.32077923378202 0.50000000000000 0.33333333333333 85.468 > 133 140 Rb 0.82077923378202 0.50000000000000 0.33333333333333 85.468 > 133 141 Rb 0.32077923378202 0.00000000000000 0.66666666666667 85.468 > 133 142 Rb 0.82077923378202 0.00000000000000 0.66666666666667 85.468 > 133 143 Rb 0.32077923378202 0.50000000000000 0.66666666666667 85.468 > 133 144 Rb 0.82077923378202 0.50000000000000 0.66666666666667 85.468 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9987584 -0.0000000 0.0000000 0.0000000 2.9987584 0.0000000 0.0000000 0.0000000 3.5859404 -------------------------- Born effective charges -------------------------- 1 S -1.1512736 -0.0080733 0.0000000 0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 2 S -1.1512736 -0.0080733 0.0000000 0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 3 S -1.1512736 0.0080733 0.0000000 -0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 4 S -1.1512736 0.0080733 0.0000000 -0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 5 S -1.1425048 0.0000000 0.0000000 -0.0000000 -1.1425048 0.0000000 0.0000000 0.0000000 -1.0272548 6 S -1.1425048 0.0000000 0.0000000 -0.0000000 -1.1425048 0.0000000 0.0000000 0.0000000 -1.0272548 7 Rb 1.1558706 0.0064557 0.0000000 0.0064557 1.1484162 0.0000000 0.0000000 0.0000000 0.9375879 8 Rb 1.1558706 -0.0064557 0.0000000 -0.0064557 1.1484162 0.0000000 0.0000000 0.0000000 0.9375879 9 Rb 1.1446890 -0.0000000 0.0000000 -0.0000000 1.1595977 0.0000000 0.0000000 0.0000000 0.9375879 10 Rb 1.1356645 -0.0154040 0.0000000 -0.0154040 1.1534515 0.0000000 0.0000000 0.0000000 1.1597192 11 Rb 1.1356645 0.0154040 0.0000000 0.0154040 1.1534515 0.0000000 0.0000000 0.0000000 1.1597192 12 Rb 1.1623450 0.0000000 0.0000000 -0.0000000 1.1267710 0.0000000 0.0000000 0.0000000 1.1597192 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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] Computing fc3[ 73, 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] Computing fc3[ 109, 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: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 2026-01-07 23:11:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:11:27]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.869325720883907 0.000000000000000 0.000000000000000 b -4.434662860441954 7.681061388724193 0.000000000000000 c 0.000000000000000 0.000000000000000 5.983276000000000 Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.32205751767530 32.065 2 S 0.66666666666667 0.33333333333333 0.67794248232470 32.065 3 S 0.33333333333333 0.66666666666667 0.67794248232470 32.065 4 S 0.33333333333333 0.66666666666667 0.32205751767530 32.065 5 S 0.00000000000000 0.00000000000000 0.82334587458664 32.065 6 S 0.00000000000000 0.00000000000000 0.17665412541336 32.065 7 Rb 0.00000000000000 0.30592201077963 0.50000000000000 85.468 8 Rb 0.69407798922037 0.69407798922037 0.50000000000000 85.468 9 Rb 0.30592201077963 0.00000000000000 0.50000000000000 85.468 10 Rb 0.00000000000000 0.64155846756404 0.00000000000000 85.468 11 Rb 0.35844153243596 0.35844153243596 0.00000000000000 85.468 12 Rb 0.64155846756404 0.00000000000000 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.738651441767814 0.000000000000000 0.000000000000000 b -8.869325720883907 15.362122777448386 0.000000000000000 c 0.000000000000000 0.000000000000000 17.949828000000000 Atomic positions (fractional): 1 S 0.33333333333333 0.16666666666667 0.10735250589177 32.065 > 1 2 S 0.83333333333333 0.16666666666667 0.10735250589177 32.065 > 1 3 S 0.33333333333333 0.66666666666667 0.10735250589177 32.065 > 1 4 S 0.83333333333333 0.66666666666667 0.10735250589177 32.065 > 1 5 S 0.33333333333333 0.16666666666667 0.44068583922510 32.065 > 1 6 S 0.83333333333333 0.16666666666667 0.44068583922510 32.065 > 1 7 S 0.33333333333333 0.66666666666667 0.44068583922510 32.065 > 1 8 S 0.83333333333333 0.66666666666667 0.44068583922510 32.065 > 1 9 S 0.33333333333333 0.16666666666667 0.77401917255843 32.065 > 1 10 S 0.83333333333333 0.16666666666667 0.77401917255843 32.065 > 1 11 S 0.33333333333333 0.66666666666667 0.77401917255843 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.77401917255843 32.065 > 1 13 S 0.33333333333333 0.16666666666667 0.22598082744157 32.065 > 13 14 S 0.83333333333333 0.16666666666667 0.22598082744157 32.065 > 13 15 S 0.33333333333333 0.66666666666667 0.22598082744157 32.065 > 13 16 S 0.83333333333333 0.66666666666667 0.22598082744157 32.065 > 13 17 S 0.33333333333333 0.16666666666667 0.55931416077490 32.065 > 13 18 S 0.83333333333333 0.16666666666667 0.55931416077490 32.065 > 13 19 S 0.33333333333333 0.66666666666667 0.55931416077490 32.065 > 13 20 S 0.83333333333333 0.66666666666667 0.55931416077490 32.065 > 13 21 S 0.33333333333333 0.16666666666667 0.89264749410823 32.065 > 13 22 S 0.83333333333333 0.16666666666667 0.89264749410823 32.065 > 13 23 S 0.33333333333333 0.66666666666667 0.89264749410823 32.065 > 13 24 S 0.83333333333333 0.66666666666667 0.89264749410823 32.065 > 13 25 S 0.16666666666667 0.33333333333333 0.22598082744157 32.065 > 25 26 S 0.66666666666667 0.33333333333333 0.22598082744157 32.065 > 25 27 S 0.16666666666667 0.83333333333333 0.22598082744157 32.065 > 25 28 S 0.66666666666667 0.83333333333333 0.22598082744157 32.065 > 25 29 S 0.16666666666667 0.33333333333333 0.55931416077490 32.065 > 25 30 S 0.66666666666667 0.33333333333333 0.55931416077490 32.065 > 25 31 S 0.16666666666667 0.83333333333333 0.55931416077490 32.065 > 25 32 S 0.66666666666667 0.83333333333333 0.55931416077490 32.065 > 25 33 S 0.16666666666667 0.33333333333333 0.89264749410823 32.065 > 25 34 S 0.66666666666667 0.33333333333333 0.89264749410823 32.065 > 25 35 S 0.16666666666667 0.83333333333333 0.89264749410823 32.065 > 25 36 S 0.66666666666667 0.83333333333333 0.89264749410823 32.065 > 25 37 S 0.16666666666667 0.33333333333333 0.10735250589177 32.065 > 37 38 S 0.66666666666667 0.33333333333333 0.10735250589177 32.065 > 37 39 S 0.16666666666667 0.83333333333333 0.10735250589177 32.065 > 37 40 S 0.66666666666667 0.83333333333333 0.10735250589177 32.065 > 37 41 S 0.16666666666667 0.33333333333333 0.44068583922510 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.44068583922510 32.065 > 37 43 S 0.16666666666667 0.83333333333333 0.44068583922510 32.065 > 37 44 S 0.66666666666667 0.83333333333333 0.44068583922510 32.065 > 37 45 S 0.16666666666667 0.33333333333333 0.77401917255843 32.065 > 37 46 S 0.66666666666667 0.33333333333333 0.77401917255843 32.065 > 37 47 S 0.16666666666667 0.83333333333333 0.77401917255843 32.065 > 37 48 S 0.66666666666667 0.83333333333333 0.77401917255843 32.065 > 37 49 S 0.00000000000000 0.00000000000000 0.27444862486221 32.065 > 49 50 S 0.50000000000000 0.00000000000000 0.27444862486221 32.065 > 49 51 S 0.00000000000000 0.50000000000000 0.27444862486221 32.065 > 49 52 S 0.50000000000000 0.50000000000000 0.27444862486221 32.065 > 49 53 S 0.00000000000000 0.00000000000000 0.60778195819555 32.065 > 49 54 S 0.50000000000000 0.00000000000000 0.60778195819555 32.065 > 49 55 S 0.00000000000000 0.50000000000000 0.60778195819555 32.065 > 49 56 S 0.50000000000000 0.50000000000000 0.60778195819555 32.065 > 49 57 S 0.00000000000000 0.00000000000000 0.94111529152888 32.065 > 49 58 S 0.50000000000000 0.00000000000000 0.94111529152888 32.065 > 49 59 S 0.00000000000000 0.50000000000000 0.94111529152888 32.065 > 49 60 S 0.50000000000000 0.50000000000000 0.94111529152888 32.065 > 49 61 S 0.00000000000000 0.00000000000000 0.05888470847112 32.065 > 61 62 S 0.50000000000000 0.00000000000000 0.05888470847112 32.065 > 61 63 S 0.00000000000000 0.50000000000000 0.05888470847112 32.065 > 61 64 S 0.50000000000000 0.50000000000000 0.05888470847112 32.065 > 61 65 S 0.00000000000000 0.00000000000000 0.39221804180445 32.065 > 61 66 S 0.50000000000000 0.00000000000000 0.39221804180445 32.065 > 61 67 S 0.00000000000000 0.50000000000000 0.39221804180445 32.065 > 61 68 S 0.50000000000000 0.50000000000000 0.39221804180445 32.065 > 61 69 S 0.00000000000000 0.00000000000000 0.72555137513778 32.065 > 61 70 S 0.50000000000000 0.00000000000000 0.72555137513778 32.065 > 61 71 S 0.00000000000000 0.50000000000000 0.72555137513778 32.065 > 61 72 S 0.50000000000000 0.50000000000000 0.72555137513778 32.065 > 61 73 Rb 0.00000000000000 0.15296100538981 0.16666666666667 85.468 > 73 74 Rb 0.50000000000000 0.15296100538981 0.16666666666667 85.468 > 73 75 Rb 0.00000000000000 0.65296100538981 0.16666666666667 85.468 > 73 76 Rb 0.50000000000000 0.65296100538981 0.16666666666667 85.468 > 73 77 Rb 0.00000000000000 0.15296100538981 0.50000000000000 85.468 > 73 78 Rb 0.50000000000000 0.15296100538981 0.50000000000000 85.468 > 73 79 Rb 0.00000000000000 0.65296100538981 0.50000000000000 85.468 > 73 80 Rb 0.50000000000000 0.65296100538981 0.50000000000000 85.468 > 73 81 Rb 0.00000000000000 0.15296100538981 0.83333333333333 85.468 > 73 82 Rb 0.50000000000000 0.15296100538981 0.83333333333333 85.468 > 73 83 Rb 0.00000000000000 0.65296100538981 0.83333333333333 85.468 > 73 84 Rb 0.50000000000000 0.65296100538981 0.83333333333333 85.468 > 73 85 Rb 0.34703899461019 0.34703899461019 0.16666666666667 85.468 > 85 86 Rb 0.84703899461019 0.34703899461019 0.16666666666667 85.468 > 85 87 Rb 0.34703899461019 0.84703899461019 0.16666666666667 85.468 > 85 88 Rb 0.84703899461019 0.84703899461019 0.16666666666667 85.468 > 85 89 Rb 0.34703899461019 0.34703899461019 0.50000000000000 85.468 > 85 90 Rb 0.84703899461019 0.34703899461019 0.50000000000000 85.468 > 85 91 Rb 0.34703899461019 0.84703899461019 0.50000000000000 85.468 > 85 92 Rb 0.84703899461019 0.84703899461019 0.50000000000000 85.468 > 85 93 Rb 0.34703899461019 0.34703899461019 0.83333333333333 85.468 > 85 94 Rb 0.84703899461019 0.34703899461019 0.83333333333333 85.468 > 85 95 Rb 0.34703899461019 0.84703899461019 0.83333333333333 85.468 > 85 96 Rb 0.84703899461019 0.84703899461019 0.83333333333333 85.468 > 85 97 Rb 0.15296100538981 0.00000000000000 0.16666666666667 85.468 > 97 98 Rb 0.65296100538981 0.00000000000000 0.16666666666667 85.468 > 97 99 Rb 0.15296100538981 0.50000000000000 0.16666666666667 85.468 > 97 100 Rb 0.65296100538981 0.50000000000000 0.16666666666667 85.468 > 97 101 Rb 0.15296100538981 0.00000000000000 0.50000000000000 85.468 > 97 102 Rb 0.65296100538981 0.00000000000000 0.50000000000000 85.468 > 97 103 Rb 0.15296100538981 0.50000000000000 0.50000000000000 85.468 > 97 104 Rb 0.65296100538981 0.50000000000000 0.50000000000000 85.468 > 97 105 Rb 0.15296100538981 0.00000000000000 0.83333333333333 85.468 > 97 106 Rb 0.65296100538981 0.00000000000000 0.83333333333333 85.468 > 97 107 Rb 0.15296100538981 0.50000000000000 0.83333333333333 85.468 > 97 108 Rb 0.65296100538981 0.50000000000000 0.83333333333333 85.468 > 97 109 Rb 0.00000000000000 0.32077923378202 0.00000000000000 85.468 > 109 110 Rb 0.50000000000000 0.32077923378202 0.00000000000000 85.468 > 109 111 Rb 0.00000000000000 0.82077923378202 0.00000000000000 85.468 > 109 112 Rb 0.50000000000000 0.82077923378202 0.00000000000000 85.468 > 109 113 Rb 0.00000000000000 0.32077923378202 0.33333333333333 85.468 > 109 114 Rb 0.50000000000000 0.32077923378202 0.33333333333333 85.468 > 109 115 Rb 0.00000000000000 0.82077923378202 0.33333333333333 85.468 > 109 116 Rb 0.50000000000000 0.82077923378202 0.33333333333333 85.468 > 109 117 Rb 0.00000000000000 0.32077923378202 0.66666666666667 85.468 > 109 118 Rb 0.50000000000000 0.32077923378202 0.66666666666667 85.468 > 109 119 Rb 0.00000000000000 0.82077923378202 0.66666666666667 85.468 > 109 120 Rb 0.50000000000000 0.82077923378202 0.66666666666667 85.468 > 109 121 Rb 0.17922076621798 0.17922076621798 0.00000000000000 85.468 > 121 122 Rb 0.67922076621798 0.17922076621798 0.00000000000000 85.468 > 121 123 Rb 0.17922076621798 0.67922076621798 0.00000000000000 85.468 > 121 124 Rb 0.67922076621798 0.67922076621798 0.00000000000000 85.468 > 121 125 Rb 0.17922076621798 0.17922076621798 0.33333333333333 85.468 > 121 126 Rb 0.67922076621798 0.17922076621798 0.33333333333333 85.468 > 121 127 Rb 0.17922076621798 0.67922076621798 0.33333333333333 85.468 > 121 128 Rb 0.67922076621798 0.67922076621798 0.33333333333333 85.468 > 121 129 Rb 0.17922076621798 0.17922076621798 0.66666666666667 85.468 > 121 130 Rb 0.67922076621798 0.17922076621798 0.66666666666667 85.468 > 121 131 Rb 0.17922076621798 0.67922076621798 0.66666666666667 85.468 > 121 132 Rb 0.67922076621798 0.67922076621798 0.66666666666667 85.468 > 121 133 Rb 0.32077923378202 0.00000000000000 0.00000000000000 85.468 > 133 134 Rb 0.82077923378202 0.00000000000000 0.00000000000000 85.468 > 133 135 Rb 0.32077923378202 0.50000000000000 0.00000000000000 85.468 > 133 136 Rb 0.82077923378202 0.50000000000000 0.00000000000000 85.468 > 133 137 Rb 0.32077923378202 0.00000000000000 0.33333333333333 85.468 > 133 138 Rb 0.82077923378202 0.00000000000000 0.33333333333333 85.468 > 133 139 Rb 0.32077923378202 0.50000000000000 0.33333333333333 85.468 > 133 140 Rb 0.82077923378202 0.50000000000000 0.33333333333333 85.468 > 133 141 Rb 0.32077923378202 0.00000000000000 0.66666666666667 85.468 > 133 142 Rb 0.82077923378202 0.00000000000000 0.66666666666667 85.468 > 133 143 Rb 0.32077923378202 0.50000000000000 0.66666666666667 85.468 > 133 144 Rb 0.82077923378202 0.50000000000000 0.66666666666667 85.468 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9987584 -0.0000000 0.0000000 0.0000000 2.9987584 0.0000000 0.0000000 0.0000000 3.5859404 -------------------------- Born effective charges -------------------------- 1 S -1.1512736 -0.0080733 0.0000000 0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 2 S -1.1512736 -0.0080733 0.0000000 0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 3 S -1.1512736 0.0080733 0.0000000 -0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 4 S -1.1512736 0.0080733 0.0000000 -0.0080733 -1.1512736 0.0000000 0.0000000 0.0000000 -1.0593529 5 S -1.1425048 0.0000000 0.0000000 -0.0000000 -1.1425048 0.0000000 0.0000000 0.0000000 -1.0272548 6 S -1.1425048 0.0000000 0.0000000 -0.0000000 -1.1425048 0.0000000 0.0000000 0.0000000 -1.0272548 7 Rb 1.1558706 0.0064557 0.0000000 0.0064557 1.1484162 0.0000000 0.0000000 0.0000000 0.9375879 8 Rb 1.1558706 -0.0064557 0.0000000 -0.0064557 1.1484162 0.0000000 0.0000000 0.0000000 0.9375879 9 Rb 1.1446890 -0.0000000 0.0000000 -0.0000000 1.1595977 0.0000000 0.0000000 0.0000000 0.9375879 10 Rb 1.1356645 -0.0154040 0.0000000 -0.0154040 1.1534515 0.0000000 0.0000000 0.0000000 1.1597192 11 Rb 1.1356645 0.0154040 0.0000000 0.0154040 1.1534515 0.0000000 0.0000000 0.0000000 1.1597192 12 Rb 1.1623450 0.0000000 0.0000000 -0.0000000 1.1267710 0.0000000 0.0000000 0.0000000 1.1597192 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 7 7 8 ] 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: 0.56, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 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 1.627 ( 0.000 0.000 0.000) 0.000 1.627 ( -0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.802 ( -0.000 0.000 0.000) 0.000 2.068 ( 0.000 -0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.259 ( -0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 -0.000 0.000) 0.000 2.372 ( -0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 -0.000 0.000) 0.000 3.042 ( 0.000 -0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 -0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 4.037 ( -0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.099 ( -0.000 0.000 0.000) 0.000 4.099 ( -0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.216 ( -0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.308 ( -0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 13.635 ( 0.000 0.000 0.000) 0.000 13.660 ( 0.000 0.000 0.000) 0.000 14.293 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 14.428 8.330 0.000) 16.660 0.352 ( 16.194 9.349 0.000) 18.699 0.609 ( 27.974 16.151 0.000) 32.302 1.602 ( -2.522 -1.456 0.000) 2.913 1.637 ( 0.082 0.047 0.000) 0.094 1.770 ( -1.959 -1.131 0.000) 2.262 1.813 ( 1.138 0.657 0.000) 1.315 1.969 ( -10.442 -6.029 0.000) 12.057 1.988 ( -9.296 -5.367 0.000) 10.734 2.104 ( -1.091 -0.630 0.000) 1.259 2.151 ( -2.175 -1.256 0.000) 2.511 2.219 ( -1.227 -0.708 0.000) 1.417 2.249 ( 0.571 0.330 0.000) 0.660 2.340 ( -2.617 -1.511 0.000) 3.022 2.378 ( -0.166 -0.096 0.000) 0.192 2.407 ( 0.358 0.206 0.000) 0.413 2.529 ( 1.826 1.054 0.000) 2.108 2.705 ( 0.441 0.255 0.000) 0.509 2.984 ( -6.178 -3.567 0.000) 7.134 3.050 ( 1.161 0.670 0.000) 1.341 3.208 ( -1.312 -0.757 0.000) 1.515 3.360 ( -0.056 -0.032 0.000) 0.065 3.381 ( 1.422 0.821 0.000) 1.642 4.027 ( -0.756 -0.437 0.000) 0.873 4.036 ( 0.091 0.053 0.000) 0.105 4.104 ( 0.463 0.267 0.000) 0.534 4.209 ( 2.355 1.359 0.000) 2.719 4.215 ( -0.158 -0.091 0.000) 0.183 4.224 ( 0.730 0.422 0.000) 0.843 4.327 ( 1.205 0.695 0.000) 1.391 4.471 ( 2.634 1.521 0.000) 3.041 4.500 ( 4.601 2.656 0.000) 5.313 5.456 ( -3.386 -1.955 0.000) 3.910 13.636 ( 0.099 0.057 0.000) 0.114 13.658 ( -0.107 -0.062 0.000) 0.124 14.293 ( 0.002 0.001 0.000) 0.002 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 15.603 9.008 0.000) 18.017 0.691 ( 15.265 8.813 0.000) 17.627 1.190 ( 25.629 14.797 0.000) 29.594 1.503 ( -7.241 -4.180 0.000) 8.361 1.591 ( -3.256 -1.880 0.000) 3.760 1.649 ( -16.815 -9.708 0.000) 19.417 1.730 ( -14.175 -8.184 0.000) 16.368 1.783 ( 2.712 1.566 0.000) 3.132 1.856 ( 3.083 1.780 0.000) 3.560 2.051 ( -2.442 -1.410 0.000) 2.820 2.135 ( -0.571 -0.330 0.000) 0.660 2.204 ( -0.151 -0.087 0.000) 0.174 2.252 ( -5.497 -3.174 0.000) 6.347 2.275 ( 0.697 0.403 0.000) 0.805 2.363 ( -0.609 -0.352 0.000) 0.703 2.419 ( 0.474 0.273 0.000) 0.547 2.577 ( 2.346 1.354 0.000) 2.708 2.719 ( 0.724 0.418 0.000) 0.835 2.779 ( -12.200 -7.044 0.000) 14.087 3.089 ( 2.057 1.188 0.000) 2.375 3.180 ( -1.104 -0.638 0.000) 1.275 3.359 ( -0.054 -0.031 0.000) 0.063 3.406 ( 0.712 0.411 0.000) 0.822 4.010 ( -0.782 -0.451 0.000) 0.903 4.047 ( 1.030 0.595 0.000) 1.190 4.116 ( 0.574 0.331 0.000) 0.663 4.205 ( -0.812 -0.469 0.000) 0.938 4.242 ( 0.768 0.443 0.000) 0.886 4.242 ( 0.682 0.394 0.000) 0.787 4.341 ( 0.146 0.084 0.000) 0.169 4.527 ( 2.460 1.420 0.000) 2.840 4.679 ( 10.887 6.285 0.000) 12.571 5.349 ( -6.528 -3.769 0.000) 7.538 13.639 ( 0.164 0.095 0.000) 0.189 13.655 ( -0.175 -0.101 0.000) 0.202 14.293 ( 0.002 0.001 0.000) 0.003 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 16.528 9.542 0.000) 19.085 0.999 ( 12.826 7.405 0.000) 14.810 1.302 ( -10.527 -6.078 0.000) 12.155 1.311 ( -14.180 -8.187 0.000) 16.374 1.413 ( -9.975 -5.759 0.000) 11.518 1.541 ( -1.242 -0.717 0.000) 1.435 1.720 ( 19.865 11.469 0.000) 22.938 1.831 ( 1.219 0.704 0.000) 1.408 1.952 ( 5.329 3.077 0.000) 6.154 2.007 ( -2.501 -1.444 0.000) 2.888 2.079 ( -5.799 -3.348 0.000) 6.696 2.120 ( -6.107 -3.526 0.000) 7.052 2.209 ( 0.366 0.211 0.000) 0.422 2.251 ( -2.135 -1.233 0.000) 2.465 2.378 ( 1.981 1.144 0.000) 2.287 2.425 ( 0.096 0.056 0.000) 0.111 2.524 ( -9.007 -5.200 0.000) 10.401 2.617 ( 1.104 0.638 0.000) 1.275 2.730 ( 0.264 0.152 0.000) 0.304 3.124 ( 0.950 0.549 0.000) 1.097 3.163 ( -0.415 -0.240 0.000) 0.479 3.358 ( -0.014 -0.008 0.000) 0.017 3.412 ( 0.057 0.033 0.000) 0.066 3.997 ( -0.309 -0.179 0.000) 0.357 4.074 ( 1.047 0.604 0.000) 1.209 4.126 ( 0.266 0.154 0.000) 0.307 4.184 ( -0.845 -0.488 0.000) 0.975 4.247 ( -0.000 -0.000 0.000) 0.000 4.254 ( 0.307 0.177 0.000) 0.354 4.341 ( -0.046 -0.026 0.000) 0.053 4.567 ( 1.025 0.592 0.000) 1.183 4.917 ( 10.108 5.836 0.000) 11.672 5.184 ( -8.136 -4.697 0.000) 9.395 13.643 ( 0.129 0.074 0.000) 0.149 13.652 ( -0.134 -0.077 0.000) 0.154 14.293 ( 0.001 0.001 0.000) 0.001 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 7.618 13.195 0.000) 15.237 0.602 ( 8.993 15.576 0.000) 17.985 1.053 ( 15.881 27.507 0.000) 31.762 1.551 ( -2.323 -4.024 0.000) 4.647 1.601 ( -2.760 -4.781 0.000) 5.521 1.761 ( -9.289 -16.088 0.000) 18.577 1.770 ( 1.281 2.219 0.000) 2.563 1.782 ( -8.630 -14.947 0.000) 17.259 1.838 ( 1.202 2.083 0.000) 2.405 2.075 ( -1.121 -1.941 0.000) 2.242 2.150 ( -0.497 -0.860 0.000) 0.993 2.172 ( -0.215 -0.373 0.000) 0.431 2.282 ( -2.779 -4.814 0.000) 5.559 2.293 ( 1.070 1.854 0.000) 2.141 2.363 ( -0.621 -1.076 0.000) 1.242 2.409 ( 0.048 0.083 0.000) 0.095 2.564 ( 1.483 2.568 0.000) 2.965 2.714 ( 0.367 0.636 0.000) 0.735 2.923 ( -3.334 -5.774 0.000) 6.667 2.998 ( -2.090 -3.621 0.000) 4.181 3.187 ( -0.712 -1.233 0.000) 1.424 3.360 ( 0.008 0.014 0.000) 0.016 3.400 ( 0.494 0.856 0.000) 0.988 4.013 ( -0.553 -0.958 0.000) 1.106 4.044 ( 0.550 0.953 0.000) 1.101 4.118 ( 0.683 1.182 0.000) 1.365 4.211 ( -0.280 -0.485 0.000) 0.560 4.235 ( 0.372 0.645 0.000) 0.745 4.239 ( 0.509 0.881 0.000) 1.018 4.339 ( 0.305 0.528 0.000) 0.609 4.558 ( 4.062 7.035 0.000) 8.124 4.577 ( 3.529 6.113 0.000) 7.059 5.383 ( -3.362 -5.823 0.000) 6.724 13.638 ( 0.088 0.153 0.000) 0.177 13.656 ( -0.095 -0.164 0.000) 0.190 14.293 ( 0.001 0.002 0.000) 0.003 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 13.860 8.490 0.000) 16.254 0.896 ( 10.716 12.362 0.000) 16.360 1.417 ( -11.071 -11.797 0.000) 16.179 1.421 ( -9.457 -4.177 0.000) 10.338 1.457 ( -5.746 -11.222 0.000) 12.607 1.515 ( 0.195 -6.338 0.000) 6.341 1.602 ( 12.091 16.645 0.000) 20.573 1.833 ( 1.398 3.901 0.000) 4.144 1.895 ( 4.074 2.176 0.000) 4.619 2.037 ( -1.770 -0.446 0.000) 1.825 2.134 ( -1.627 0.466 0.000) 1.693 2.168 ( -4.889 -5.607 0.000) 7.439 2.177 ( 1.590 -1.976 0.000) 2.537 2.295 ( -3.740 1.035 0.000) 3.880 2.356 ( 1.848 -0.630 0.000) 1.953 2.414 ( 0.601 -0.353 0.000) 0.697 2.614 ( 1.325 2.520 0.000) 2.847 2.705 ( -15.902 -1.653 0.000) 15.988 2.723 ( 0.345 -0.157 0.000) 0.379 2.991 ( 7.360 -10.985 0.000) 13.223 3.167 ( -0.531 -0.642 0.000) 0.834 3.361 ( -0.048 0.313 0.000) 0.317 3.407 ( 0.181 -0.388 0.000) 0.428 3.997 ( -0.318 -0.738 0.000) 0.804 4.072 ( 0.999 2.014 0.000) 2.248 4.142 ( 0.065 2.283 0.000) 2.283 4.193 ( -1.007 -0.881 0.000) 1.338 4.243 ( 0.098 -0.395 0.000) 0.407 4.246 ( 0.535 0.032 0.000) 0.535 4.344 ( -0.091 0.188 0.000) 0.209 4.632 ( -2.468 9.239 0.000) 9.563 4.781 ( 12.146 4.349 0.000) 12.901 5.243 ( -6.135 -7.518 0.000) 9.704 13.642 ( 0.129 0.163 0.000) 0.208 13.653 ( -0.135 -0.170 0.000) 0.217 14.293 ( 0.001 0.002 0.000) 0.002 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 2.365 -4.097 0.000) 4.730 1.111 ( 2.001 -3.465 0.000) 4.001 1.125 ( -1.814 3.142 0.000) 3.628 1.238 ( -1.200 2.079 0.000) 2.401 1.292 ( 3.484 -6.034 0.000) 6.968 1.487 ( 2.868 -4.968 0.000) 5.737 1.861 ( -1.498 2.595 0.000) 2.996 1.952 ( -3.413 5.912 0.000) 6.827 1.985 ( 0.425 -0.736 0.000) 0.850 2.024 ( -3.668 6.353 0.000) 7.335 2.053 ( -0.799 1.384 0.000) 1.598 2.058 ( 1.061 -1.838 0.000) 2.122 2.184 ( 0.869 -1.506 0.000) 1.739 2.235 ( 0.052 -0.089 0.000) 0.103 2.384 ( 0.779 -1.350 0.000) 1.559 2.420 ( 0.087 -0.151 0.000) 0.174 2.522 ( -2.821 4.885 0.000) 5.641 2.639 ( -0.955 1.654 0.000) 1.910 2.723 ( 0.492 -0.852 0.000) 0.984 3.001 ( 7.222 -12.509 0.000) 14.444 3.160 ( 0.071 -0.124 0.000) 0.143 3.363 ( -0.283 0.490 0.000) 0.566 3.405 ( 0.447 -0.774 0.000) 0.894 3.991 ( 0.225 -0.390 0.000) 0.450 4.096 ( -0.910 1.576 0.000) 1.820 4.155 ( -1.405 2.434 0.000) 2.810 4.175 ( 0.289 -0.501 0.000) 0.578 4.241 ( 0.376 -0.651 0.000) 0.752 4.251 ( 0.234 -0.406 0.000) 0.468 4.343 ( -0.124 0.215 0.000) 0.248 4.655 ( -4.708 8.154 0.000) 9.416 4.968 ( 1.275 -2.209 0.000) 2.550 5.092 ( 1.872 -3.243 0.000) 3.745 13.644 ( -0.043 0.074 0.000) 0.085 13.650 ( 0.044 -0.076 0.000) 0.088 14.293 ( -0.000 0.001 0.000) 0.001 ======================= Grid point 17 (8/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 6.139 10.633 0.000) 12.278 1.126 ( 6.670 11.552 0.000) 13.340 1.174 ( -6.324 -10.953 0.000) 12.647 1.207 ( -6.320 -10.947 0.000) 12.640 1.352 ( -3.648 -6.319 0.000) 7.297 1.374 ( -2.763 -4.785 0.000) 5.525 1.923 ( 2.471 4.280 0.000) 4.942 1.928 ( 1.313 2.275 0.000) 2.627 1.988 ( 9.813 16.996 0.000) 19.625 2.028 ( -0.155 -0.268 0.000) 0.309 2.054 ( -3.608 -6.248 0.000) 7.215 2.134 ( -1.190 -2.061 0.000) 2.380 2.169 ( 1.833 3.175 0.000) 3.666 2.283 ( -2.116 -3.665 0.000) 4.232 2.347 ( 0.193 0.333 0.000) 0.385 2.419 ( 0.541 0.937 0.000) 1.082 2.662 ( 1.355 2.346 0.000) 2.709 2.668 ( -2.753 -4.769 0.000) 5.507 2.709 ( -0.736 -1.275 0.000) 1.472 2.767 ( -4.421 -7.657 0.000) 8.842 3.159 ( -0.142 -0.246 0.000) 0.284 3.371 ( 0.403 0.699 0.000) 0.807 3.393 ( -0.519 -0.900 0.000) 1.039 3.987 ( -0.175 -0.303 0.000) 0.350 4.116 ( 1.392 2.412 0.000) 2.785 4.168 ( -1.032 -1.788 0.000) 2.065 4.187 ( 1.237 2.143 0.000) 2.475 4.229 ( -0.610 -1.057 0.000) 1.221 4.245 ( -0.022 -0.038 0.000) 0.044 4.346 ( 0.019 0.033 0.000) 0.038 4.817 ( 3.296 5.709 0.000) 6.593 4.850 ( 3.777 6.542 0.000) 7.554 5.078 ( -5.487 -9.504 0.000) 10.974 13.645 ( 0.104 0.180 0.000) 0.208 13.649 ( -0.106 -0.183 0.000) 0.212 14.293 ( 0.000 0.001 0.000) 0.001 ======================= Grid point 55 (9/40) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -0.000 0.000 19.075) 19.075 0.399 ( 0.000 0.000 19.075) 19.075 0.538 ( 0.000 0.000 25.507) 25.507 1.651 ( 0.000 0.000 1.955) 1.955 1.651 ( 0.000 0.000 1.955) 1.955 1.801 ( -0.000 0.000 -0.201) 0.201 1.801 ( 0.000 0.000 -0.201) 0.201 2.018 ( 0.000 -0.000 -3.630) 3.630 2.077 ( -0.000 0.000 -1.779) 1.779 2.077 ( -0.000 0.000 -1.779) 1.779 2.160 ( -0.000 0.000 0.665) 0.665 2.216 ( -0.000 0.000 -3.661) 3.661 2.216 ( 0.000 0.000 -3.661) 3.661 2.310 ( 0.000 0.000 -5.502) 5.502 2.310 ( -0.000 0.000 -5.502) 5.502 2.427 ( 0.000 0.000 4.161) 4.161 2.596 ( 0.000 -0.000 7.024) 7.024 2.827 ( 0.000 -0.000 -5.290) 5.290 3.010 ( 0.000 0.000 -2.842) 2.842 3.077 ( 0.000 -0.000 3.732) 3.732 3.451 ( 0.000 0.000 7.867) 7.867 3.451 ( 0.000 0.000 7.867) 7.867 4.074 ( 0.000 0.000 0.325) 0.325 4.074 ( 0.000 0.000 0.325) 0.325 4.111 ( 0.000 -0.000 3.987) 3.987 4.111 ( 0.000 0.000 3.987) 3.987 4.213 ( 0.000 -0.000 -2.498) 2.498 4.253 ( 0.000 -0.000 2.496) 2.496 4.253 ( 0.000 -0.000 2.496) 2.496 4.327 ( 0.000 0.000 2.381) 2.381 4.327 ( 0.000 0.000 2.381) 2.381 4.464 ( 0.000 0.000 0.633) 0.633 4.464 ( -0.000 0.000 0.633) 0.633 13.657 ( 0.000 0.000 1.952) 1.952 13.680 ( 0.000 0.000 1.875) 1.875 14.312 ( 0.000 -0.000 1.671) 1.671 ======================= Grid point 56 (10/40) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 8.245 4.760 9.824) 13.680 0.497 ( 8.370 4.833 14.931) 17.786 0.882 ( 21.131 12.200 18.867) 30.844 1.618 ( -3.145 -1.816 1.206) 3.826 1.658 ( -0.010 -0.006 1.666) 1.666 1.773 ( -1.897 -1.095 0.087) 2.192 1.810 ( 0.894 0.516 -0.426) 1.117 1.951 ( -9.070 -5.236 -1.316) 10.555 1.964 ( -8.540 -4.930 -1.827) 10.029 2.071 ( -1.422 -0.821 -2.168) 2.719 2.116 ( -2.642 -1.525 -2.555) 3.979 2.173 ( -1.154 -0.666 -3.700) 3.933 2.227 ( 0.200 0.115 -1.778) 1.793 2.296 ( -1.374 -0.793 -6.432) 6.624 2.330 ( 1.640 0.947 -4.554) 4.932 2.402 ( -2.040 -1.178 4.021) 4.661 2.619 ( 1.822 1.052 7.080) 7.386 2.824 ( 0.042 0.024 -0.663) 0.664 2.983 ( -5.519 -3.186 0.981) 6.448 3.026 ( -1.016 -0.587 0.773) 1.405 3.453 ( -0.055 -0.032 8.054) 8.055 3.460 ( 0.595 0.344 7.518) 7.549 3.572 ( -15.855 -9.154 18.843) 26.273 4.077 ( 0.133 0.077 1.807) 1.813 4.094 ( 0.292 0.169 4.693) 4.705 4.106 ( -0.219 -0.126 2.843) 2.854 4.200 ( 2.002 1.156 0.027) 2.311 4.259 ( 0.379 0.219 3.247) 3.277 4.277 ( 0.568 0.328 3.949) 4.003 4.337 ( 0.710 0.410 1.363) 1.590 4.471 ( 2.348 1.356 0.402) 2.741 4.494 ( 3.360 1.940 -0.233) 3.887 4.950 ( 18.213 10.515 -25.535) 33.080 13.658 ( 0.092 0.053 1.947) 1.949 13.678 ( -0.147 -0.085 1.859) 1.867 14.311 ( -0.019 -0.011 1.661) 1.661 ======================= Grid point 57 (11/40) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 15.091 8.713 -0.088) 17.426 0.728 ( 12.663 7.311 9.191) 17.271 1.346 ( 20.439 11.800 12.349) 26.636 1.507 ( -7.073 -4.084 0.384) 8.177 1.614 ( -3.895 -2.249 1.665) 4.796 1.649 ( -14.980 -8.649 0.213) 17.298 1.728 ( -11.276 -6.510 0.027) 13.020 1.783 ( 0.751 0.434 -0.037) 0.868 1.844 ( 2.445 1.411 -1.282) 3.100 2.021 ( -2.015 -1.163 -2.386) 3.333 2.115 ( 0.421 0.243 -1.883) 1.945 2.155 ( -1.482 -0.856 -4.470) 4.787 2.184 ( -2.872 -1.658 -4.185) 5.340 2.292 ( 0.952 0.550 -4.172) 4.315 2.351 ( -2.623 -1.515 3.243) 4.438 2.369 ( 1.705 0.984 -1.879) 2.722 2.658 ( 1.177 0.680 6.194) 6.341 2.772 ( -8.917 -5.148 -0.240) 10.299 2.856 ( -0.790 -0.456 9.373) 9.418 3.037 ( 1.067 0.616 -3.040) 3.280 3.362 ( -5.020 -2.898 12.516) 13.793 3.461 ( 0.077 0.044 8.789) 8.790 3.477 ( 0.274 0.158 6.452) 6.460 4.072 ( -0.509 -0.294 5.053) 5.087 4.105 ( 0.821 0.474 4.455) 4.555 4.109 ( 0.391 0.226 0.356) 0.575 4.230 ( 0.584 0.337 0.287) 0.732 4.262 ( -0.248 -0.143 3.843) 3.854 4.290 ( 0.564 0.326 3.724) 3.781 4.347 ( 0.108 0.063 0.668) 0.680 4.520 ( 2.090 1.207 -0.260) 2.427 4.635 ( 9.049 5.224 -3.709) 11.087 5.120 ( 0.620 0.358 -17.530) 17.544 13.661 ( 0.151 0.087 1.930) 1.937 13.675 ( -0.161 -0.093 1.826) 1.836 14.311 ( 0.002 0.001 1.638) 1.638 ======================= Grid point 58 (12/40) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 13.743 7.935 -1.179) 15.913 1.025 ( 14.579 8.417 4.981) 17.555 1.284 ( -11.230 -6.484 -1.208) 13.024 1.340 ( -13.329 -7.696 2.425) 15.581 1.432 ( -8.831 -5.099 1.851) 10.364 1.581 ( -1.310 -0.757 3.185) 3.526 1.780 ( 11.463 6.618 3.527) 13.698 1.821 ( 3.689 2.130 0.178) 4.264 1.924 ( 4.956 2.861 -1.829) 6.008 1.992 ( -0.399 -0.231 -1.153) 1.241 2.071 ( -4.100 -2.367 -4.895) 6.810 2.108 ( -1.847 -1.067 0.064) 2.134 2.167 ( -0.310 -0.179 -2.195) 2.224 2.263 ( -4.360 -2.517 1.436) 5.235 2.330 ( 1.175 0.679 -3.425) 3.684 2.400 ( 1.132 0.654 -0.178) 1.319 2.530 ( -8.005 -4.622 1.740) 9.406 2.706 ( 0.691 0.399 7.052) 7.097 2.860 ( 0.258 0.149 9.772) 9.777 3.056 ( 0.498 0.288 -4.227) 4.266 3.296 ( -1.389 -0.802 9.050) 9.191 3.462 ( 0.049 0.028 8.795) 8.795 3.479 ( -0.033 -0.019 6.015) 6.016 4.063 ( -0.256 -0.148 5.750) 5.758 4.116 ( 0.223 0.129 -0.808) 0.848 4.126 ( 0.763 0.440 4.427) 4.513 4.233 ( -0.013 -0.008 3.305) 3.305 4.250 ( -0.563 -0.325 1.536) 1.668 4.300 ( 0.287 0.166 3.742) 3.757 4.346 ( -0.043 -0.025 0.588) 0.591 4.553 ( 0.872 0.503 -0.800) 1.286 4.833 ( 7.984 4.610 -7.462) 11.861 5.058 ( -4.875 -2.814 -10.736) 12.122 13.664 ( 0.114 0.066 1.904) 1.908 13.672 ( -0.113 -0.065 1.846) 1.851 14.311 ( 0.003 0.002 1.635) 1.635 ======================= Grid point 63 (13/40) ======================= q-point: ( 0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 8.576 14.854 1.433) 17.212 0.637 ( 5.789 10.028 11.102) 16.041 1.231 ( 12.956 22.441 14.106) 29.503 1.560 ( -2.552 -4.421 0.611) 5.141 1.618 ( -2.943 -5.098 1.171) 6.002 1.754 ( -8.543 -14.796 -0.587) 17.095 1.756 ( -2.628 -4.551 -0.847) 5.323 1.796 ( -3.971 -6.878 0.874) 7.990 1.829 ( 0.720 1.247 -0.829) 1.662 2.043 ( -0.876 -1.517 -2.509) 3.060 2.108 ( -0.468 -0.811 -3.189) 3.323 2.147 ( 0.189 0.328 -2.041) 2.076 2.210 ( -1.805 -3.126 -5.730) 6.772 2.313 ( -0.131 -0.226 -3.950) 3.958 2.326 ( 0.707 1.225 -1.983) 2.435 2.375 ( -0.710 -1.230 2.929) 3.255 2.651 ( 1.230 2.131 6.818) 7.248 2.829 ( -0.035 -0.061 2.181) 2.182 2.917 ( -3.276 -5.674 4.919) 8.192 2.968 ( -1.750 -3.031 -2.447) 4.270 3.397 ( -3.810 -6.599 14.306) 16.209 3.455 ( -0.002 -0.004 8.106) 8.106 3.477 ( 0.095 0.164 7.071) 7.073 4.074 ( -0.327 -0.566 4.653) 4.699 4.104 ( 0.496 0.859 5.107) 5.202 4.110 ( 0.460 0.797 0.123) 0.929 4.230 ( 0.622 1.077 -0.259) 1.270 4.259 ( -0.130 -0.225 3.863) 3.872 4.288 ( 0.391 0.677 4.048) 4.123 4.345 ( 0.193 0.334 0.714) 0.811 4.538 ( 3.260 5.647 -1.401) 6.669 4.557 ( 2.898 5.019 -1.518) 5.991 5.107 ( 2.089 3.619 -19.935) 20.368 13.660 ( 0.082 0.142 1.935) 1.942 13.676 ( -0.093 -0.160 1.829) 1.838 14.311 ( -0.001 -0.001 1.642) 1.642 ======================= Grid point 64 (14/40) ======================= q-point: ( 0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 10.946 8.855 5.129) 14.984 0.884 ( 11.758 11.968 1.292) 16.828 1.404 ( -10.458 -6.758 -0.301) 12.455 1.446 ( -10.282 -10.819 1.622) 15.014 1.477 ( -6.326 -10.757 1.481) 12.566 1.551 ( -0.283 -7.086 2.742) 7.603 1.687 ( 11.895 16.122 7.428) 21.368 1.827 ( 0.676 4.191 -0.614) 4.290 1.875 ( 3.969 1.976 -1.722) 4.756 2.012 ( -1.407 -0.289 -2.237) 2.658 2.107 ( -1.034 -1.295 -4.123) 4.444 2.118 ( -2.742 -2.479 -3.954) 5.413 2.156 ( 0.625 -1.470 -1.752) 2.370 2.300 ( -2.091 -0.393 -0.892) 2.307 2.338 ( -0.589 0.686 -0.462) 1.016 2.377 ( 1.701 0.238 0.312) 1.746 2.665 ( -7.184 -0.235 2.306) 7.548 2.723 ( -5.078 -0.398 4.333) 6.687 2.855 ( -0.057 -0.212 9.211) 9.213 2.957 ( 5.433 -8.417 -2.011) 10.218 3.309 ( -2.001 -2.553 10.332) 10.830 3.456 ( 0.293 -0.303 8.146) 8.157 3.477 ( -0.052 -0.300 6.373) 6.380 4.062 ( -0.240 -0.716 5.612) 5.662 4.127 ( 0.713 1.713 4.639) 4.996 4.130 ( 0.063 1.949 -0.825) 2.117 4.235 ( -0.284 -0.043 0.948) 0.990 4.250 ( -0.241 -1.037 3.396) 3.559 4.297 ( 0.250 0.291 4.261) 4.279 4.348 ( -0.036 0.056 0.452) 0.457 4.604 ( -1.794 7.565 -2.220) 8.086 4.723 ( 10.012 3.840 -5.029) 11.844 5.089 ( -3.061 -4.000 -12.819) 13.773 13.663 ( 0.117 0.150 1.914) 1.924 13.673 ( -0.117 -0.149 1.836) 1.846 14.311 ( 0.004 0.005 1.636) 1.636 ======================= Grid point 65 (15/40) ======================= q-point: ( 0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -1.592 2.757 0.687) 3.257 1.123 ( 1.780 -3.083 2.573) 4.392 1.162 ( 1.034 -1.791 3.639) 4.185 1.229 ( -1.030 1.783 -0.512) 2.122 1.328 ( 2.876 -4.981 3.256) 6.609 1.518 ( 3.370 -5.837 2.338) 7.134 1.836 ( -1.432 2.480 -1.919) 3.447 1.905 ( -0.983 1.702 -2.478) 3.163 1.977 ( -0.873 1.512 -2.049) 2.692 2.025 ( 0.370 -0.640 -2.715) 2.814 2.065 ( -2.420 4.192 1.440) 5.050 2.088 ( 0.125 -0.217 0.057) 0.257 2.165 ( -0.900 1.559 0.821) 1.978 2.219 ( 0.348 -0.602 -0.657) 0.956 2.344 ( -0.107 0.186 -2.679) 2.688 2.402 ( 0.121 -0.210 0.535) 0.587 2.521 ( -2.109 3.652 1.500) 4.476 2.723 ( -0.503 0.871 6.515) 6.592 2.854 ( 0.498 -0.862 9.657) 9.708 2.964 ( 5.366 -9.294 -2.369) 10.990 3.281 ( 0.369 -0.640 8.826) 8.857 3.457 ( 0.180 -0.311 8.204) 8.212 3.474 ( 0.285 -0.493 6.195) 6.221 4.056 ( 0.261 -0.451 5.737) 5.760 4.141 ( -1.203 2.084 -1.027) 2.616 4.145 ( -0.789 1.366 4.006) 4.305 4.230 ( 0.223 -0.386 4.649) 4.671 4.240 ( 0.394 -0.682 0.253) 0.827 4.301 ( 0.061 -0.106 4.295) 4.297 4.347 ( -0.044 0.076 0.424) 0.433 4.625 ( -3.847 6.664 -2.441) 8.073 4.872 ( 0.866 -1.501 -8.361) 8.538 4.997 ( 1.534 -2.657 -8.391) 8.934 13.665 ( -0.041 0.070 1.895) 1.896 13.670 ( 0.039 -0.068 1.859) 1.861 14.311 ( -0.001 0.002 1.637) 1.637 ======================= Grid point 72 (16/40) ======================= q-point: ( 0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 5.415 9.379 5.235) 12.029 1.129 ( 7.281 12.611 0.114) 14.563 1.210 ( -5.693 -9.861 3.444) 11.895 1.237 ( -5.243 -9.081 2.805) 10.855 1.377 ( -4.338 -7.514 2.040) 8.913 1.381 ( -2.837 -4.913 0.412) 5.688 1.884 ( 2.458 4.258 -2.278) 5.419 1.892 ( 0.945 1.638 -2.797) 3.376 2.001 ( -0.257 -0.446 -2.548) 2.599 2.011 ( 0.134 0.233 -1.145) 1.176 2.050 ( 2.972 5.147 -0.578) 5.972 2.122 ( -1.031 -1.786 -2.129) 2.964 2.157 ( 4.049 7.012 0.143) 8.098 2.289 ( -1.191 -2.063 1.383) 2.754 2.331 ( -0.750 -1.299 -1.500) 2.122 2.400 ( 1.184 2.050 1.152) 2.633 2.642 ( -2.932 -5.079 0.246) 5.869 2.682 ( -1.554 -2.691 1.405) 3.411 2.829 ( -0.854 -1.479 5.575) 5.830 2.842 ( -0.746 -1.293 8.911) 9.035 3.276 ( -0.517 -0.896 8.875) 8.935 3.455 ( 0.143 0.247 7.399) 7.404 3.467 ( -0.366 -0.635 6.625) 6.666 4.051 ( -0.179 -0.311 5.690) 5.701 4.162 ( 0.981 1.699 3.450) 3.968 4.167 ( 0.864 1.496 -0.858) 1.928 4.227 ( -0.623 -1.079 4.269) 4.447 4.227 ( -0.386 -0.668 0.503) 0.921 4.299 ( -0.023 -0.039 4.699) 4.699 4.348 ( -0.004 -0.007 0.276) 0.276 4.757 ( 2.692 4.662 -5.185) 7.474 4.784 ( 3.147 5.450 -5.779) 8.544 4.979 ( -4.042 -7.001 -8.578) 11.787 13.666 ( 0.094 0.163 1.893) 1.903 13.670 ( -0.093 -0.161 1.863) 1.872 14.311 ( 0.002 0.003 1.638) 1.638 ======================= Grid point 110 (17/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -0.000 0.000 18.654) 18.654 0.794 ( 0.000 0.000 18.654) 18.654 1.060 ( 0.000 -0.000 24.337) 24.337 1.689 ( -0.000 0.000 1.213) 1.213 1.689 ( -0.000 0.000 1.213) 1.213 1.788 ( 0.000 0.000 -1.069) 1.069 1.788 ( 0.000 0.000 -1.069) 1.069 1.951 ( 0.000 0.000 -2.465) 2.465 2.027 ( -0.000 0.000 -3.457) 3.457 2.027 ( -0.000 0.000 -3.457) 3.457 2.132 ( -0.000 0.000 -3.796) 3.796 2.132 ( -0.000 0.000 -3.796) 3.796 2.168 ( 0.000 0.000 -7.123) 7.123 2.168 ( -0.000 0.000 -7.123) 7.123 2.190 ( 0.000 0.000 2.187) 2.187 2.475 ( 0.000 -0.000 -0.998) 0.998 2.674 ( 0.000 -0.000 -8.515) 8.515 2.748 ( 0.000 -0.000 6.667) 6.667 2.937 ( 0.000 0.000 -3.785) 3.785 3.222 ( 0.000 0.000 10.119) 10.119 3.647 ( 0.000 0.000 9.874) 9.874 3.647 ( 0.000 0.000 9.874) 9.874 4.052 ( -0.000 0.000 -1.532) 1.532 4.052 ( -0.000 0.000 -1.532) 1.532 4.130 ( 0.000 0.000 -5.549) 5.549 4.223 ( 0.000 0.000 4.190) 4.190 4.223 ( -0.000 0.000 4.190) 4.190 4.293 ( -0.000 0.000 2.112) 2.112 4.293 ( -0.000 0.000 2.112) 2.112 4.399 ( 0.000 0.000 3.449) 3.449 4.399 ( 0.000 -0.000 3.449) 3.449 4.515 ( 0.000 0.000 4.831) 4.831 4.515 ( 0.000 0.000 4.831) 4.831 13.709 ( 0.000 -0.000 2.786) 2.786 13.730 ( 0.000 0.000 2.651) 2.651 14.356 ( 0.000 -0.000 2.379) 2.379 ======================= Grid point 111 (18/40) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -2.712 -1.566 17.958) 18.229 0.841 ( 4.262 2.461 17.201) 17.891 1.295 ( 15.949 9.208 19.894) 27.110 1.636 ( -4.517 -2.608 0.312) 5.225 1.687 ( -0.681 -0.393 0.700) 1.053 1.768 ( -1.562 -0.902 -0.563) 1.890 1.788 ( -0.054 -0.031 -1.658) 1.659 1.920 ( -4.430 -2.558 -1.484) 5.326 1.937 ( -9.333 -5.389 -0.404) 10.785 2.022 ( -5.471 -3.159 -4.999) 8.056 2.042 ( -0.169 -0.097 -3.409) 3.414 2.070 ( -0.546 -0.315 -6.289) 6.321 2.123 ( -3.896 -2.249 -6.162) 7.630 2.197 ( 1.918 1.108 -3.898) 4.483 2.274 ( 4.522 2.611 0.732) 5.272 2.455 ( -1.742 -1.006 0.226) 2.024 2.721 ( 3.076 1.776 -7.308) 8.125 2.772 ( 1.834 1.059 6.621) 6.951 2.930 ( -0.630 -0.364 -3.499) 3.574 3.183 ( -3.205 -1.850 11.053) 11.656 3.647 ( -0.007 -0.004 9.544) 9.544 3.650 ( 0.086 0.050 9.842) 9.842 3.816 ( -12.346 -7.128 5.537) 15.293 4.062 ( 0.772 0.446 -1.474) 1.723 4.141 ( 1.981 1.143 -1.097) 2.537 4.223 ( -0.139 -0.080 5.057) 5.060 4.267 ( 0.294 0.170 5.778) 5.787 4.304 ( 1.233 0.712 1.332) 1.950 4.339 ( 0.914 0.528 1.040) 1.482 4.395 ( -0.396 -0.229 3.297) 3.328 4.512 ( 2.303 1.330 2.496) 3.647 4.526 ( 1.024 0.591 4.265) 4.426 4.590 ( 10.663 6.156 -9.035) 15.272 13.710 ( 0.082 0.047 2.782) 2.784 13.728 ( -0.142 -0.082 2.686) 2.691 14.356 ( -0.022 -0.013 2.392) 2.392 ======================= Grid point 112 (19/40) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 7.761 4.481 9.354) 12.954 0.974 ( 7.975 4.604 13.547) 16.380 1.486 ( -8.628 -4.981 -0.479) 9.974 1.627 ( 0.133 0.077 3.250) 3.253 1.651 ( 4.980 2.875 5.937) 8.266 1.664 ( -10.122 -5.844 2.844) 12.029 1.743 ( -1.351 -0.780 2.957) 3.343 1.785 ( -2.436 -1.406 0.339) 2.833 1.813 ( 0.438 0.253 -1.055) 1.170 1.958 ( -1.295 -0.748 -4.206) 4.464 2.002 ( -4.171 -2.408 -7.733) 9.111 2.034 ( -0.707 -0.408 -5.785) 5.842 2.104 ( 0.760 0.439 -4.290) 4.379 2.257 ( 3.375 1.949 0.201) 3.902 2.351 ( 1.811 1.046 1.583) 2.623 2.414 ( -1.321 -0.763 1.147) 1.909 2.725 ( -3.878 -2.239 -1.275) 4.656 2.823 ( 2.610 1.507 5.199) 6.009 2.925 ( 0.854 0.493 -2.571) 2.754 3.114 ( -2.629 -1.518 10.633) 11.058 3.583 ( -7.003 -4.043 7.841) 11.264 3.645 ( -0.218 -0.126 9.022) 9.026 3.671 ( -0.495 -0.286 9.798) 9.815 4.079 ( 0.768 0.443 -1.415) 1.670 4.175 ( 0.935 0.540 -0.192) 1.096 4.214 ( -0.546 -0.315 5.708) 5.743 4.275 ( 0.591 0.341 5.301) 5.345 4.340 ( 1.379 0.796 1.836) 2.431 4.351 ( 0.576 0.333 1.626) 1.757 4.385 ( -0.458 -0.264 3.175) 3.219 4.552 ( 1.250 0.722 3.910) 4.168 4.564 ( 3.525 2.035 -1.736) 4.425 4.769 ( 4.788 2.764 -14.253) 15.288 13.712 ( 0.131 0.076 2.772) 2.776 13.725 ( -0.157 -0.091 2.723) 2.729 14.356 ( -0.006 -0.003 2.402) 2.402 ======================= Grid point 113 (20/40) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 12.115 6.995 2.282) 14.174 1.171 ( 9.256 5.344 8.509) 13.662 1.259 ( -10.603 -6.121 -0.748) 12.266 1.416 ( -10.997 -6.349 4.868) 13.600 1.491 ( -5.850 -3.378 3.665) 7.685 1.634 ( -1.329 -0.767 0.975) 1.818 1.773 ( 0.098 0.056 -1.255) 1.260 1.837 ( 1.863 1.076 -1.959) 2.910 1.898 ( 1.349 0.779 -2.087) 2.604 1.920 ( -2.787 -1.609 -7.737) 8.379 2.012 ( 4.607 2.660 -0.132) 5.321 2.034 ( 1.466 0.846 -2.500) 3.019 2.143 ( 5.207 3.006 -0.821) 6.068 2.303 ( -5.639 -3.256 1.570) 6.698 2.319 ( 1.827 1.055 2.607) 3.353 2.433 ( 1.619 0.935 3.093) 3.614 2.595 ( -5.767 -3.330 3.798) 7.667 2.865 ( 1.099 0.634 7.457) 7.564 2.957 ( 1.357 0.783 -3.877) 4.182 3.074 ( -1.138 -0.657 8.846) 8.943 3.473 ( -2.754 -1.590 6.944) 7.638 3.639 ( -0.195 -0.113 8.705) 8.708 3.670 ( 0.043 0.025 10.021) 10.021 4.091 ( 0.311 0.180 -1.443) 1.487 4.185 ( 0.098 0.056 0.753) 0.761 4.205 ( -0.243 -0.140 5.214) 5.222 4.291 ( 0.653 0.377 4.895) 4.953 4.345 ( -0.287 -0.166 2.715) 2.736 4.367 ( 0.559 0.323 2.911) 2.981 4.376 ( -0.350 -0.202 3.204) 3.229 4.572 ( 0.522 0.301 3.323) 3.377 4.650 ( 3.346 1.932 -8.617) 9.444 4.808 ( -0.229 -0.132 -11.622) 11.625 13.715 ( 0.094 0.054 2.755) 2.757 13.722 ( -0.094 -0.054 2.744) 2.746 14.356 ( 0.002 0.001 2.403) 2.403 ======================= Grid point 118 (21/40) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 3.361 5.822 11.835) 13.611 0.919 ( 3.425 5.932 14.955) 16.449 1.551 ( 7.874 13.638 13.939) 21.031 1.565 ( -2.910 -5.041 -0.250) 5.826 1.632 ( -2.345 -4.062 0.621) 4.732 1.739 ( -5.749 -9.958 -0.888) 11.533 1.746 ( -1.608 -2.785 0.431) 3.244 1.813 ( -1.113 -1.928 -0.219) 2.237 1.817 ( -3.139 -5.438 1.253) 6.403 1.978 ( -1.041 -1.803 -3.876) 4.400 1.996 ( -1.080 -1.870 -8.321) 8.596 2.076 ( 0.026 0.046 -5.278) 5.278 2.077 ( -1.637 -2.836 -4.830) 5.835 2.245 ( 2.005 3.473 -1.632) 4.330 2.330 ( 1.687 2.921 2.227) 4.042 2.429 ( -0.840 -1.455 0.834) 1.875 2.765 ( 0.921 1.595 -5.193) 5.510 2.796 ( 0.597 1.034 6.118) 6.233 2.916 ( -0.491 -0.851 -2.116) 2.333 3.125 ( -2.118 -3.668 11.770) 12.509 3.625 ( -2.980 -5.161 8.014) 9.987 3.653 ( 0.004 0.007 9.900) 9.900 3.667 ( -2.269 -3.930 8.810) 9.910 4.079 ( 0.714 1.237 -1.385) 1.989 4.172 ( 0.864 1.497 -0.841) 1.922 4.215 ( -0.408 -0.707 5.726) 5.784 4.274 ( 0.317 0.549 5.477) 5.513 4.321 ( 0.711 1.232 1.405) 2.000 4.358 ( 0.823 1.425 1.597) 2.293 4.385 ( -0.382 -0.662 2.995) 3.091 4.543 ( 1.223 2.119 2.735) 3.670 4.548 ( 1.109 1.921 1.711) 2.801 4.734 ( 3.864 6.693 -14.197) 16.164 13.712 ( 0.073 0.126 2.775) 2.779 13.726 ( -0.094 -0.163 2.715) 2.721 14.356 ( -0.006 -0.011 2.401) 2.401 ======================= Grid point 119 (22/40) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 8.037 10.898 4.239) 14.189 1.062 ( 8.038 4.914 11.201) 14.636 1.396 ( -11.361 -4.522 -0.682) 12.247 1.497 ( -7.812 -10.593 3.137) 13.531 1.509 ( -3.101 -8.593 1.591) 9.273 1.600 ( -1.944 -7.986 1.723) 8.398 1.793 ( -0.269 2.083 -0.287) 2.120 1.821 ( 1.523 1.158 -1.473) 2.414 1.887 ( 5.294 8.744 2.968) 10.644 1.951 ( -1.086 -1.416 -5.242) 5.538 1.967 ( 0.835 1.162 -2.331) 2.735 2.037 ( -0.458 1.542 -3.764) 4.093 2.088 ( 2.959 -1.428 -4.297) 5.410 2.307 ( 1.170 2.669 1.619) 3.334 2.351 ( -1.182 -0.382 1.583) 2.012 2.426 ( 0.819 1.722 2.762) 3.357 2.699 ( -8.576 -0.634 1.368) 8.708 2.829 ( 3.701 -2.532 3.304) 5.569 2.922 ( 1.554 0.110 0.811) 1.756 3.071 ( -0.779 -2.468 9.952) 10.283 3.503 ( -3.738 -4.040 7.222) 9.081 3.643 ( -0.513 -0.116 9.048) 9.063 3.657 ( 0.630 -0.983 9.856) 9.925 4.101 ( 0.197 1.763 -1.525) 2.339 4.184 ( -0.150 0.103 -0.120) 0.218 4.203 ( -0.045 -0.826 5.424) 5.487 4.287 ( 0.537 0.834 5.370) 5.461 4.339 ( 0.447 -0.097 2.875) 2.911 4.372 ( -0.342 -0.250 2.336) 2.374 4.385 ( 0.154 1.576 3.031) 3.420 4.579 ( 0.200 2.488 1.097) 2.727 4.610 ( 3.883 2.519 -4.327) 6.336 4.801 ( 0.656 0.211 -12.847) 12.866 13.714 ( 0.099 0.133 2.764) 2.768 13.723 ( -0.102 -0.133 2.735) 2.741 14.356 ( 0.002 0.004 2.403) 2.403 ======================= Grid point 120 (23/40) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -2.498 4.327 1.844) 5.326 1.156 ( -1.027 1.779 -0.263) 2.071 1.265 ( 0.809 -1.402 4.909) 5.169 1.281 ( 1.425 -2.468 7.583) 8.101 1.423 ( 1.926 -3.336 5.601) 6.798 1.553 ( 4.080 -7.067 0.420) 8.171 1.799 ( -1.209 2.094 -1.462) 2.826 1.854 ( -0.109 0.189 -2.619) 2.628 1.904 ( -0.024 0.042 -7.149) 7.149 1.915 ( -0.594 1.030 -3.585) 3.777 2.011 ( 0.592 -1.025 -5.383) 5.511 2.055 ( 0.356 -0.616 -3.689) 3.757 2.232 ( -0.766 1.327 2.149) 2.640 2.247 ( -1.703 2.949 4.960) 6.017 2.348 ( -0.625 1.082 2.116) 2.457 2.455 ( -0.769 1.332 4.496) 4.752 2.587 ( -1.532 2.653 4.139) 5.149 2.849 ( 2.605 -4.512 3.668) 6.372 2.941 ( 0.106 -0.183 1.618) 1.632 3.052 ( 0.921 -1.594 8.450) 8.648 3.452 ( 0.333 -0.577 6.684) 6.717 3.638 ( 0.016 -0.027 8.843) 8.843 3.658 ( 0.622 -1.078 9.952) 10.029 4.112 ( -1.023 1.772 -1.728) 2.679 4.181 ( 0.222 -0.384 0.941) 1.040 4.199 ( 0.341 -0.590 4.348) 4.401 4.299 ( -0.299 0.517 5.128) 5.163 4.337 ( 0.272 -0.470 4.098) 4.134 4.368 ( 0.174 -0.301 1.970) 2.000 4.393 ( -0.911 1.578 3.820) 4.232 4.593 ( -1.190 2.062 0.653) 2.469 4.672 ( -0.039 0.068 -9.273) 9.273 4.792 ( 0.764 -1.323 -9.816) 9.934 13.716 ( -0.039 0.068 2.752) 2.753 13.721 ( 0.036 -0.063 2.749) 2.750 14.356 ( -0.002 0.003 2.404) 2.404 ======================= Grid point 127 (24/40) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 7.012 12.145 0.539) 14.034 1.163 ( 3.461 5.994 8.146) 10.689 1.307 ( -3.236 -5.605 2.820) 7.060 1.309 ( -4.669 -8.086 5.132) 10.654 1.389 ( -2.258 -3.911 1.218) 4.677 1.431 ( -4.735 -8.202 3.586) 10.127 1.836 ( 0.660 1.143 -2.344) 2.690 1.838 ( 1.076 1.865 -2.270) 3.128 1.910 ( -1.286 -2.227 -6.470) 6.963 1.928 ( -0.423 -0.733 -4.292) 4.375 2.002 ( 0.667 1.155 -4.113) 4.324 2.036 ( -0.935 -1.620 -5.697) 5.997 2.214 ( 6.069 10.512 4.307) 12.879 2.335 ( -0.886 -1.534 1.501) 2.322 2.339 ( -0.016 -0.027 2.642) 2.642 2.473 ( 1.920 3.325 5.300) 6.545 2.680 ( -2.132 -3.692 2.920) 5.168 2.724 ( -2.318 -4.015 2.701) 5.365 2.958 ( 1.607 2.784 5.821) 6.650 3.027 ( -1.415 -2.451 8.057) 8.540 3.448 ( -0.908 -1.573 6.630) 6.874 3.640 ( -0.154 -0.266 9.170) 9.175 3.643 ( -0.195 -0.337 9.678) 9.686 4.137 ( 1.034 1.791 -1.848) 2.774 4.175 ( -0.625 -1.082 -1.678) 2.092 4.189 ( -0.231 -0.401 6.155) 6.172 4.306 ( 0.662 1.147 5.400) 5.560 4.331 ( -0.454 -0.786 4.509) 4.600 4.365 ( -0.116 -0.200 1.757) 1.772 4.410 ( 0.396 0.685 4.783) 4.848 4.638 ( 1.221 2.114 -4.892) 5.467 4.650 ( 1.392 2.410 -5.675) 6.321 4.776 ( -1.298 -2.249 -9.257) 9.614 13.717 ( 0.083 0.145 2.756) 2.761 13.720 ( -0.081 -0.140 2.747) 2.751 14.356 ( 0.002 0.004 2.404) 2.404 ======================= Grid point 165 (25/40) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.000 0.000 17.050) 17.050 1.171 ( 0.000 0.000 17.050) 17.050 1.546 ( -0.000 0.000 21.951) 21.951 1.686 ( -0.000 0.000 -2.067) 2.067 1.686 ( 0.000 0.000 -2.067) 2.067 1.763 ( -0.000 0.000 -1.068) 1.068 1.763 ( -0.000 0.000 -1.068) 1.068 1.887 ( 0.000 0.000 -9.112) 9.112 1.887 ( -0.000 0.000 -9.112) 9.112 1.916 ( 0.000 0.000 -1.006) 1.006 2.072 ( 0.000 0.000 -1.819) 1.819 2.072 ( 0.000 0.000 -1.819) 1.819 2.078 ( 0.000 0.000 -1.507) 1.507 2.078 ( -0.000 0.000 -1.507) 1.507 2.233 ( 0.000 0.000 -0.195) 0.195 2.344 ( 0.000 0.000 -9.446) 9.446 2.532 ( 0.000 0.000 -4.488) 4.488 2.837 ( -0.000 0.000 0.174) 0.174 2.887 ( 0.000 0.000 0.868) 0.868 3.473 ( 0.000 0.000 13.002) 13.002 3.833 ( -0.000 0.000 7.484) 7.484 3.833 ( 0.000 0.000 7.484) 7.484 3.979 ( -0.000 0.000 -8.829) 8.829 4.015 ( 0.000 0.000 -2.129) 2.129 4.015 ( 0.000 0.000 -2.129) 2.129 4.260 ( -0.000 0.000 0.464) 0.464 4.260 ( -0.000 0.000 0.464) 0.464 4.334 ( 0.000 0.000 0.974) 0.974 4.334 ( 0.000 0.000 0.974) 0.974 4.480 ( 0.000 0.000 3.924) 3.924 4.480 ( 0.000 0.000 3.924) 3.924 4.627 ( -0.000 0.000 4.593) 4.593 4.627 ( 0.000 0.000 4.593) 4.593 13.762 ( 0.000 0.000 1.986) 1.986 13.780 ( 0.000 0.000 1.875) 1.875 14.401 ( 0.000 0.000 1.692) 1.692 ======================= Grid point 166 (26/40) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -5.476 -3.162 17.920) 19.003 1.194 ( 2.211 1.277 16.203) 16.403 1.625 ( -5.061 -2.922 -1.846) 6.129 1.633 ( 2.027 1.170 3.737) 4.409 1.690 ( -0.214 -0.123 1.998) 2.013 1.750 ( -0.907 -0.524 -1.667) 1.969 1.782 ( 2.718 1.569 4.310) 5.332 1.847 ( -0.525 -0.303 -5.312) 5.346 1.863 ( -0.644 -0.372 -7.290) 7.328 1.924 ( -2.868 -1.656 -2.274) 4.017 1.952 ( -6.959 -4.018 0.799) 8.075 2.011 ( -3.457 -1.996 -1.028) 4.123 2.036 ( -3.235 -1.868 -2.966) 4.770 2.146 ( 5.020 2.898 -1.033) 5.888 2.308 ( 5.271 3.043 0.207) 6.090 2.399 ( 1.776 1.025 -4.641) 5.074 2.558 ( 3.313 1.913 -7.003) 7.979 2.862 ( 1.605 0.927 -1.430) 2.341 2.886 ( 0.251 0.145 2.765) 2.780 3.437 ( -3.243 -1.872 12.370) 12.924 3.818 ( -3.883 -2.242 3.349) 5.596 3.835 ( -0.114 -0.066 7.506) 7.508 3.858 ( -3.561 -2.056 2.058) 4.598 4.024 ( 0.746 0.431 -2.200) 2.362 4.080 ( 2.517 1.453 -4.526) 5.378 4.272 ( 1.037 0.599 0.498) 1.296 4.315 ( 1.884 1.088 -1.496) 2.641 4.330 ( 0.008 0.004 0.487) 0.487 4.346 ( 2.200 1.270 0.392) 2.570 4.473 ( -0.556 -0.321 3.897) 3.950 4.490 ( 1.211 0.699 1.809) 2.287 4.624 ( -0.244 -0.141 4.238) 4.248 4.635 ( 0.715 0.413 4.440) 4.516 13.762 ( 0.078 0.045 1.986) 1.988 13.779 ( -0.086 -0.049 1.906) 1.908 14.401 ( 0.000 0.000 1.705) 1.705 ======================= Grid point 167 (27/40) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -0.297 -0.171 13.680) 13.684 1.265 ( 4.324 2.497 13.674) 14.557 1.454 ( -9.714 -5.608 -2.952) 11.598 1.596 ( -2.910 -1.680 -4.252) 5.419 1.676 ( -3.692 -2.132 0.359) 4.278 1.697 ( -4.054 -2.340 -0.795) 4.748 1.765 ( -1.204 -0.695 -2.812) 3.137 1.808 ( -3.604 -2.081 -0.079) 4.162 1.834 ( -2.528 -1.459 0.144) 2.922 1.875 ( 0.077 0.045 -7.037) 7.037 1.907 ( -4.522 -2.611 -2.450) 5.768 1.996 ( -0.461 -0.266 -2.203) 2.267 2.033 ( 9.920 5.727 9.408) 14.822 2.269 ( 5.566 3.213 0.593) 6.454 2.385 ( -2.067 -1.193 -1.902) 3.052 2.423 ( 5.083 2.935 2.805) 6.506 2.648 ( 3.281 1.894 -5.708) 6.851 2.868 ( 0.022 0.013 -0.758) 0.758 2.929 ( 2.969 1.714 2.747) 4.394 3.342 ( -5.279 -3.048 10.069) 11.770 3.675 ( -6.526 -3.768 1.138) 7.621 3.829 ( -0.297 -0.172 8.263) 8.270 3.851 ( 0.279 0.161 7.342) 7.349 4.041 ( 0.734 0.424 -2.327) 2.477 4.122 ( 1.285 0.742 -4.579) 4.813 4.287 ( -0.064 -0.037 1.431) 1.433 4.329 ( 0.984 0.568 -1.416) 1.815 4.339 ( 0.681 0.393 0.208) 0.814 4.399 ( 1.881 1.086 1.239) 2.501 4.460 ( -0.603 -0.348 3.781) 3.844 4.531 ( 1.750 1.010 -3.006) 3.622 4.621 ( 0.181 0.105 1.941) 1.952 4.653 ( 0.839 0.485 4.007) 4.122 13.765 ( 0.124 0.072 1.985) 1.990 13.777 ( -0.116 -0.067 1.959) 1.963 14.401 ( 0.008 0.005 1.728) 1.728 ======================= Grid point 168 (28/40) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 5.170 2.985 4.933) 7.744 1.247 ( -8.486 -4.899 1.077) 9.858 1.375 ( 5.312 3.067 9.067) 10.947 1.524 ( -5.499 -3.175 2.866) 6.966 1.566 ( -1.569 -0.906 2.908) 3.426 1.615 ( -3.485 -2.012 -0.463) 4.051 1.742 ( -0.629 -0.363 -1.971) 2.100 1.784 ( 0.333 0.192 -1.915) 1.953 1.805 ( -0.817 -0.472 -2.238) 2.428 1.839 ( -1.488 -0.859 -3.302) 3.722 1.893 ( 1.023 0.590 -6.153) 6.266 1.965 ( -1.316 -0.760 -6.333) 6.512 2.228 ( 6.258 3.613 5.639) 9.165 2.335 ( -1.922 -1.110 1.143) 2.497 2.359 ( 2.042 1.179 0.940) 2.538 2.521 ( 3.736 2.157 4.983) 6.591 2.657 ( -1.849 -1.067 1.463) 2.588 2.880 ( 0.683 0.395 -2.993) 3.096 3.000 ( 3.043 1.757 4.852) 5.991 3.232 ( -4.071 -2.350 5.832) 7.491 3.570 ( -2.717 -1.569 2.463) 3.989 3.823 ( -0.200 -0.116 8.659) 8.662 3.856 ( 0.098 0.057 7.456) 7.457 4.053 ( 0.293 0.169 -2.379) 2.403 4.137 ( 0.241 0.139 -4.668) 4.676 4.280 ( -0.268 -0.154 1.485) 1.516 4.341 ( 0.247 0.143 -0.887) 0.932 4.357 ( 0.554 0.320 -0.099) 0.647 4.438 ( 1.457 0.841 1.925) 2.557 4.451 ( -0.219 -0.126 3.105) 3.115 4.541 ( -0.408 -0.235 -1.485) 1.557 4.633 ( 0.544 0.314 -2.276) 2.361 4.667 ( 0.388 0.224 3.259) 3.290 13.767 ( 0.083 0.048 1.981) 1.983 13.775 ( -0.074 -0.043 1.993) 1.994 14.401 ( 0.006 0.004 1.741) 1.741 ======================= Grid point 173 (29/40) ======================= q-point: ( 0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.931 -1.612 15.377) 15.489 1.234 ( 1.709 2.960 14.571) 14.966 1.551 ( -3.024 -5.238 -1.055) 6.140 1.564 ( -4.406 -7.631 -6.282) 10.821 1.691 ( -0.115 -0.199 -0.362) 0.429 1.720 ( -2.213 -3.833 -0.899) 4.516 1.783 ( -0.548 -0.949 -4.565) 4.695 1.828 ( -2.994 -5.186 1.229) 6.113 1.860 ( -0.355 -0.614 -7.539) 7.573 1.860 ( -2.997 -5.191 2.145) 6.366 1.957 ( -1.294 -2.241 -4.798) 5.451 1.961 ( 5.352 9.270 12.054) 16.121 1.995 ( -0.951 -1.647 -2.746) 3.340 2.237 ( 3.493 6.049 0.256) 6.990 2.382 ( 1.452 2.516 -0.471) 2.943 2.410 ( 0.980 1.698 0.318) 1.986 2.633 ( 3.006 5.207 -7.171) 9.358 2.862 ( -0.583 -1.009 -0.259) 1.194 2.914 ( 1.609 2.787 2.377) 4.001 3.371 ( -2.895 -5.014 10.974) 12.407 3.715 ( -4.038 -6.994 0.514) 8.093 3.838 ( -0.192 -0.333 7.793) 7.803 3.840 ( 0.070 0.121 7.624) 7.626 4.040 ( 0.627 1.086 -2.382) 2.692 4.111 ( 0.845 1.464 -4.612) 4.912 4.283 ( 0.180 0.312 1.146) 1.201 4.329 ( 0.350 0.605 -0.328) 0.772 4.334 ( 0.468 0.811 -0.196) 0.957 4.388 ( 1.283 2.222 0.293) 2.583 4.460 ( -0.536 -0.928 3.831) 3.978 4.523 ( 1.517 2.627 -2.534) 3.953 4.619 ( -0.199 -0.345 3.714) 3.735 4.648 ( 0.523 0.906 3.709) 3.854 13.764 ( 0.070 0.121 1.986) 1.991 13.777 ( -0.067 -0.116 1.945) 1.950 14.401 ( 0.004 0.007 1.722) 1.722 ======================= Grid point 174 (30/40) ======================= q-point: ( 0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 2.446 4.300 8.568) 9.893 1.302 ( 3.326 1.103 10.356) 10.932 1.371 ( -9.048 -2.829 -1.524) 9.602 1.498 ( 1.467 -7.568 -2.458) 8.091 1.589 ( -4.927 -6.195 4.772) 9.243 1.639 ( -3.323 -4.617 2.242) 6.114 1.765 ( -1.207 0.427 -3.422) 3.654 1.785 ( -0.231 -0.105 -1.433) 1.455 1.808 ( -0.371 -0.578 -1.588) 1.730 1.855 ( -0.263 -1.320 -4.757) 4.943 1.898 ( -2.555 0.265 -5.925) 6.458 1.953 ( 0.384 -3.498 -5.452) 6.489 2.174 ( 6.652 8.157 8.906) 13.788 2.337 ( 2.421 3.399 0.995) 4.290 2.366 ( -1.404 -0.431 -0.706) 1.630 2.498 ( 3.431 4.928 4.470) 7.486 2.698 ( -1.254 2.940 -2.198) 3.879 2.847 ( 1.441 -2.424 0.134) 2.823 2.977 ( 2.551 3.307 2.644) 4.943 3.264 ( -4.005 -5.163 7.778) 10.158 3.597 ( -3.469 -4.108 1.951) 5.720 3.829 ( -0.560 -0.017 8.448) 8.466 3.845 ( 0.598 -0.682 7.764) 7.817 4.058 ( 0.151 1.229 -2.713) 2.982 4.127 ( 0.496 -0.280 -4.693) 4.728 4.279 ( -0.159 -0.604 1.567) 1.687 4.347 ( 0.174 1.315 -0.815) 1.557 4.354 ( 0.775 1.016 -0.324) 1.318 4.424 ( 1.299 1.540 1.317) 2.407 4.445 ( -0.051 -1.008 3.539) 3.680 4.558 ( -0.360 1.569 -2.806) 3.235 4.617 ( 0.738 -0.622 1.189) 1.532 4.665 ( 0.493 0.772 2.192) 2.376 13.767 ( 0.091 0.131 1.986) 1.992 13.775 ( -0.081 -0.115 1.981) 1.986 14.401 ( 0.007 0.010 1.738) 1.738 ======================= Grid point 175 (31/40) ======================= q-point: ( 0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -1.799 3.116 -0.269) 3.609 1.207 ( -1.340 2.321 4.379) 5.134 1.393 ( 1.187 -2.056 6.227) 6.664 1.433 ( 2.796 -4.842 3.410) 6.549 1.549 ( 0.743 -1.287 6.017) 6.198 1.552 ( 2.064 -3.575 2.494) 4.824 1.758 ( -0.872 1.510 -3.285) 3.718 1.793 ( -0.262 0.453 -2.054) 2.120 1.797 ( 0.000 -0.000 -2.677) 2.677 1.834 ( 0.032 -0.056 -3.967) 3.967 1.894 ( 0.210 -0.364 -5.310) 5.326 1.934 ( 1.261 -2.185 -7.148) 7.580 2.281 ( -0.793 1.374 1.862) 2.447 2.338 ( -0.992 1.719 3.229) 3.790 2.380 ( -0.418 0.725 0.804) 1.160 2.576 ( -1.724 2.986 6.099) 7.007 2.667 ( -1.388 2.404 3.052) 4.126 2.855 ( 1.866 -3.232 -1.492) 4.019 3.031 ( -0.903 1.564 4.756) 5.087 3.187 ( 1.245 -2.157 4.324) 4.990 3.546 ( 0.510 -0.884 2.439) 2.644 3.823 ( -0.071 0.123 8.660) 8.661 3.847 ( 0.498 -0.863 7.804) 7.867 4.066 ( -0.626 1.084 -2.882) 3.142 4.128 ( 0.552 -0.956 -4.642) 4.771 4.274 ( 0.222 -0.384 1.546) 1.608 4.355 ( -0.647 1.121 -0.949) 1.605 4.365 ( -0.249 0.431 0.124) 0.513 4.437 ( 0.408 -0.706 3.787) 3.874 4.452 ( -0.137 0.238 0.288) 0.398 4.555 ( -0.866 1.500 -0.940) 1.971 4.623 ( 0.697 -1.207 -0.768) 1.591 4.674 ( -0.194 0.335 1.369) 1.423 13.768 ( -0.043 0.074 1.983) 1.985 13.774 ( 0.038 -0.065 1.997) 1.998 14.401 ( -0.003 0.005 1.743) 1.743 ======================= Grid point 182 (32/40) ======================= q-point: ( 0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 4.408 7.635 2.452) 9.151 1.306 ( -1.196 -2.072 3.109) 3.923 1.320 ( -2.175 -3.768 -1.254) 4.528 1.375 ( -1.736 -3.007 4.068) 5.348 1.503 ( -0.865 -1.498 8.349) 8.526 1.545 ( -2.600 -4.504 6.697) 8.479 1.777 ( 0.461 0.799 -3.930) 4.037 1.793 ( 0.394 0.683 -1.993) 2.144 1.804 ( -0.221 -0.383 -2.676) 2.712 1.832 ( -0.598 -1.036 -4.397) 4.557 1.898 ( -0.328 -0.568 -7.217) 7.247 1.899 ( -0.680 -1.178 -5.239) 5.413 2.290 ( 1.893 3.278 2.374) 4.468 2.367 ( 0.440 0.762 1.393) 1.647 2.381 ( 0.473 0.819 1.335) 1.636 2.603 ( 3.297 5.711 6.401) 9.190 2.733 ( -0.156 -0.270 1.344) 1.380 2.784 ( -1.761 -3.050 2.593) 4.373 3.051 ( 2.542 4.402 2.914) 5.859 3.163 ( -2.984 -5.169 4.764) 7.637 3.539 ( -1.021 -1.768 2.182) 2.988 3.828 ( -0.048 -0.083 8.507) 8.507 3.833 ( -0.214 -0.370 8.236) 8.247 4.082 ( 0.698 1.209 -3.536) 3.801 4.113 ( -0.613 -1.062 -4.432) 4.598 4.270 ( -0.167 -0.289 1.643) 1.677 4.369 ( 0.381 0.659 -0.050) 0.763 4.370 ( 0.337 0.583 -0.649) 0.935 4.429 ( -0.254 -0.440 3.669) 3.704 4.453 ( 0.645 1.117 -0.642) 1.441 4.580 ( 0.352 0.610 -1.250) 1.435 4.601 ( -0.432 -0.749 1.106) 1.404 4.677 ( 0.204 0.354 0.471) 0.623 13.769 ( 0.083 0.144 1.989) 1.996 13.773 ( -0.077 -0.133 1.992) 1.998 14.402 ( 0.004 0.006 1.744) 1.744 ======================= Grid point 220 (33/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -0.000 0.000 0.000) 0.000 1.442 ( -0.000 0.000 0.000) 0.000 1.581 ( -0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.755 ( -0.000 0.000 0.000) 0.000 1.755 ( -0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( -0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.925 ( -0.000 0.000 -0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.054 ( -0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.066 ( -0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 -0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 -0.000 -0.000) 0.000 3.945 ( -0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.961 ( -0.000 0.000 -0.000) 0.000 3.961 ( -0.000 0.000 -0.000) 0.000 4.263 ( -0.000 0.000 0.000) 0.000 4.263 ( -0.000 0.000 0.000) 0.000 4.341 ( -0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 13.784 ( -0.000 0.000 0.000) 0.000 13.801 ( 0.000 0.000 0.000) 0.000 14.420 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 222 (34/40) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -3.150 -1.818 0.000) 3.637 1.451 ( 0.856 0.494 0.000) 0.988 1.455 ( -9.136 -5.275 -0.000) 10.549 1.568 ( -1.387 -0.801 -0.000) 1.602 1.704 ( -2.372 -1.369 0.000) 2.739 1.710 ( -3.557 -2.054 0.000) 4.107 1.752 ( -0.298 -0.172 -0.000) 0.344 1.754 ( -0.945 -0.546 0.000) 1.091 1.911 ( -1.215 -0.702 0.000) 1.403 1.975 ( -3.128 -1.806 -0.000) 3.611 1.980 ( -6.220 -3.591 0.000) 7.182 1.998 ( -3.199 -1.847 0.000) 3.694 2.072 ( 6.960 4.019 -0.000) 8.037 2.138 ( 5.983 3.454 0.000) 6.909 2.166 ( 8.388 4.843 0.000) 9.686 2.394 ( 6.195 3.577 0.000) 7.153 2.470 ( -0.400 -0.231 0.000) 0.461 2.840 ( 1.284 0.741 0.000) 1.482 2.921 ( 0.926 0.534 0.000) 1.069 3.624 ( -5.811 -3.355 0.000) 6.710 3.761 ( -3.651 -2.108 0.000) 4.216 3.948 ( 0.264 0.152 0.000) 0.305 3.969 ( 0.596 0.344 0.000) 0.689 3.971 ( 0.829 0.479 0.000) 0.957 3.974 ( 1.943 1.122 -0.000) 2.244 4.275 ( 1.009 0.582 0.000) 1.165 4.294 ( 2.193 1.266 0.000) 2.533 4.334 ( -0.555 -0.320 0.000) 0.641 4.348 ( 0.757 0.437 0.000) 0.874 4.520 ( -0.570 -0.329 0.000) 0.659 4.523 ( -0.191 -0.110 0.000) 0.220 4.672 ( -0.575 -0.332 0.000) 0.664 4.685 ( 0.597 0.345 0.000) 0.690 13.784 ( 0.079 0.045 0.000) 0.091 13.800 ( -0.058 -0.033 0.000) 0.067 14.420 ( 0.013 0.007 0.000) 0.015 ======================= Grid point 224 (35/40) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -8.185 -4.726 0.000) 9.452 1.330 ( -3.356 -1.937 -0.000) 3.875 1.477 ( 1.399 0.808 0.000) 1.616 1.518 ( -2.817 -1.626 -0.000) 3.253 1.664 ( -0.856 -0.494 0.000) 0.988 1.677 ( -1.081 -0.624 0.000) 1.249 1.741 ( -0.884 -0.510 -0.000) 1.020 1.742 ( 0.013 0.008 0.000) 0.015 1.835 ( -5.548 -3.203 -0.000) 6.407 1.850 ( -3.559 -2.055 0.000) 4.110 1.899 ( -3.097 -1.788 -0.000) 3.576 1.915 ( -3.996 -2.307 0.000) 4.615 2.237 ( 6.877 3.971 -0.000) 7.941 2.276 ( 5.968 3.446 0.000) 6.892 2.299 ( 2.080 1.201 0.000) 2.402 2.509 ( 5.420 3.129 -0.000) 6.259 2.526 ( 5.416 3.127 0.000) 6.254 2.860 ( 0.303 0.175 0.000) 0.349 2.960 ( 2.961 1.709 0.000) 3.419 3.471 ( -8.116 -4.686 0.000) 9.371 3.668 ( -4.459 -2.574 0.000) 5.149 3.956 ( 0.466 0.269 0.000) 0.538 3.981 ( 0.426 0.246 0.000) 0.492 3.989 ( 0.658 0.380 -0.000) 0.760 4.005 ( 0.754 0.435 -0.000) 0.871 4.298 ( 0.495 0.286 0.000) 0.572 4.313 ( 0.242 0.140 0.000) 0.280 4.336 ( 0.636 0.367 0.000) 0.734 4.387 ( 2.554 1.474 0.000) 2.949 4.505 ( -0.660 -0.381 0.000) 0.762 4.525 ( 0.477 0.275 0.000) 0.551 4.653 ( -1.154 -0.666 0.000) 1.332 4.700 ( 0.674 0.389 0.000) 0.779 13.787 ( 0.124 0.072 0.000) 0.143 13.798 ( -0.090 -0.052 0.000) 0.104 14.420 ( 0.020 0.011 0.000) 0.023 ======================= Grid point 226 (36/40) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -3.287 -1.898 0.000) 3.796 1.283 ( -0.974 -0.562 0.000) 1.125 1.471 ( -1.269 -0.732 0.000) 1.465 1.500 ( 0.469 0.271 0.000) 0.541 1.633 ( -1.841 -1.063 0.000) 2.126 1.657 ( -0.072 -0.042 0.000) 0.083 1.713 ( -1.041 -0.601 0.000) 1.202 1.755 ( 0.873 0.504 -0.000) 1.008 1.793 ( -1.275 -0.736 0.000) 1.473 1.793 ( 0.526 0.303 -0.000) 0.607 1.839 ( -2.194 -1.267 -0.000) 2.533 1.844 ( -2.296 -1.326 0.000) 2.651 2.294 ( -0.862 -0.498 0.000) 0.995 2.344 ( 2.778 1.604 0.000) 3.208 2.368 ( 2.241 1.294 0.000) 2.588 2.606 ( 1.846 1.066 -0.000) 2.132 2.648 ( 5.133 2.964 0.000) 5.927 2.846 ( -1.299 -0.750 0.000) 1.500 3.052 ( 4.931 2.847 0.000) 5.694 3.298 ( -6.869 -3.966 0.000) 7.932 3.592 ( -2.153 -1.243 0.000) 2.486 3.966 ( 0.309 0.178 0.000) 0.356 3.987 ( 0.157 0.091 0.000) 0.182 3.997 ( 0.140 0.081 -0.000) 0.162 4.010 ( -0.093 -0.054 -0.000) 0.108 4.291 ( -0.355 -0.205 0.000) 0.410 4.329 ( 0.504 0.291 0.000) 0.582 4.348 ( 0.416 0.240 0.000) 0.480 4.430 ( 1.129 0.652 0.000) 1.304 4.495 ( -0.286 -0.165 0.000) 0.330 4.541 ( 0.705 0.407 0.000) 0.815 4.628 ( -0.903 -0.521 0.000) 1.042 4.711 ( 0.282 0.163 0.000) 0.326 13.789 ( 0.081 0.047 0.000) 0.093 13.797 ( -0.063 -0.036 0.000) 0.072 14.421 ( 0.010 0.006 0.000) 0.012 ======================= Grid point 236 (37/40) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -4.528 -7.842 0.000) 9.056 1.353 ( -2.026 -3.509 -0.000) 4.052 1.463 ( 0.398 0.689 0.000) 0.795 1.512 ( -2.570 -4.452 -0.000) 5.140 1.684 ( -0.264 -0.457 0.000) 0.528 1.688 ( -0.076 -0.131 0.000) 0.151 1.732 ( -0.721 -1.249 0.000) 1.443 1.744 ( -0.503 -0.871 0.000) 1.006 1.876 ( -3.807 -6.594 -0.000) 7.614 1.881 ( -1.579 -2.735 0.000) 3.158 1.905 ( -2.506 -4.340 0.000) 5.011 1.933 ( -2.540 -4.399 0.000) 5.080 2.196 ( 4.442 7.693 -0.000) 8.883 2.241 ( 3.785 6.556 0.000) 7.570 2.280 ( 2.880 4.988 0.000) 5.760 2.488 ( 1.999 3.462 -0.000) 3.998 2.497 ( 3.810 6.599 0.000) 7.619 2.855 ( 0.318 0.551 0.000) 0.636 2.943 ( 1.154 1.998 0.000) 2.307 3.517 ( -4.445 -7.699 0.000) 8.890 3.694 ( -2.648 -4.586 0.000) 5.296 3.953 ( 0.211 0.365 0.000) 0.421 3.978 ( 0.290 0.502 0.000) 0.580 3.984 ( 0.440 0.762 -0.000) 0.880 4.000 ( 0.636 1.101 -0.000) 1.271 4.291 ( 0.514 0.890 0.000) 1.028 4.324 ( -0.174 -0.301 0.000) 0.347 4.325 ( 0.792 1.372 0.000) 1.584 4.372 ( 1.277 2.212 0.000) 2.555 4.506 ( -0.555 -0.961 0.000) 1.110 4.526 ( 0.311 0.538 0.000) 0.621 4.662 ( -0.442 -0.765 0.000) 0.883 4.693 ( 0.266 0.461 0.000) 0.533 13.786 ( 0.070 0.122 0.000) 0.141 13.799 ( -0.051 -0.088 0.000) 0.102 14.420 ( 0.011 0.020 0.000) 0.023 ======================= Grid point 238 (38/40) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -5.044 -1.616 0.000) 5.296 1.299 ( -1.595 -1.061 -0.000) 1.915 1.436 ( -0.151 -6.119 0.000) 6.120 1.474 ( 1.046 -1.168 0.000) 1.568 1.665 ( -2.377 -0.640 0.000) 2.461 1.684 ( -1.644 1.900 0.000) 2.513 1.708 ( -0.755 -3.096 -0.000) 3.186 1.731 ( 1.873 -0.793 0.000) 2.034 1.796 ( -0.887 -0.580 -0.000) 1.059 1.813 ( -2.776 -1.992 0.000) 3.417 1.841 ( -1.191 -3.885 0.000) 4.063 1.860 ( -1.885 -2.788 0.000) 3.366 2.311 ( -0.794 0.224 -0.000) 0.825 2.321 ( 3.380 4.415 0.000) 5.560 2.348 ( 2.839 3.675 0.000) 4.644 2.608 ( 5.071 6.621 -0.000) 8.340 2.610 ( 2.345 5.503 0.000) 5.982 2.851 ( -0.597 -1.224 0.000) 1.362 3.005 ( 3.753 3.149 0.000) 4.899 3.356 ( -6.277 -7.290 0.000) 9.620 3.609 ( -2.601 -3.438 0.000) 4.311 3.962 ( 0.423 0.358 0.000) 0.554 3.985 ( 0.171 0.227 0.000) 0.284 3.994 ( 0.244 0.145 -0.000) 0.284 4.007 ( -0.029 -0.399 -0.000) 0.400 4.292 ( -0.257 -0.566 0.000) 0.621 4.333 ( 0.243 1.451 0.000) 1.471 4.346 ( 0.605 0.707 0.000) 0.930 4.415 ( 1.505 1.286 0.000) 1.980 4.489 ( -0.229 -1.060 0.000) 1.084 4.545 ( 0.592 1.705 0.000) 1.805 4.642 ( -1.219 -0.652 0.000) 1.382 4.701 ( 0.573 -0.188 0.000) 0.603 13.789 ( 0.089 0.133 0.000) 0.160 13.797 ( -0.068 -0.102 0.000) 0.123 14.421 ( 0.012 0.017 0.000) 0.021 ======================= Grid point 240 (39/40) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -1.847 3.200 0.000) 3.695 1.283 ( -0.296 0.512 0.000) 0.591 1.405 ( 3.178 -5.504 -0.000) 6.356 1.474 ( 1.348 -2.335 0.000) 2.697 1.634 ( -0.454 0.786 0.000) 0.908 1.679 ( -1.196 2.071 -0.000) 2.391 1.687 ( 1.144 -1.981 0.000) 2.288 1.753 ( 0.358 -0.619 0.000) 0.715 1.781 ( 0.375 -0.650 0.000) 0.750 1.798 ( -0.082 0.142 -0.000) 0.164 1.801 ( 1.355 -2.347 0.000) 2.710 1.828 ( 0.165 -0.286 0.000) 0.330 2.300 ( -0.546 0.945 0.000) 1.091 2.372 ( -0.690 1.195 0.000) 1.380 2.388 ( -0.441 0.764 0.000) 0.882 2.656 ( -2.113 3.660 0.000) 4.227 2.701 ( -1.356 2.349 0.000) 2.713 2.827 ( 0.648 -1.123 0.000) 1.296 3.088 ( -0.221 0.383 0.000) 0.442 3.232 ( 1.358 -2.352 0.000) 2.716 3.568 ( 0.634 -1.099 0.000) 1.269 3.968 ( -0.101 0.175 0.000) 0.202 3.988 ( -0.029 0.050 0.000) 0.058 3.996 ( 0.088 -0.152 -0.000) 0.176 4.002 ( 0.415 -0.719 -0.000) 0.830 4.286 ( 0.150 -0.260 0.000) 0.300 4.342 ( -0.557 0.965 0.000) 1.114 4.355 ( -0.235 0.407 0.000) 0.470 4.434 ( 0.103 -0.178 0.000) 0.206 4.482 ( 0.458 -0.794 0.000) 0.916 4.563 ( -0.918 1.589 0.000) 1.835 4.623 ( 0.036 -0.062 0.000) 0.071 4.705 ( 0.355 -0.614 0.000) 0.709 13.790 ( -0.045 0.078 0.000) 0.090 13.796 ( 0.038 -0.067 0.000) 0.077 14.421 ( -0.003 0.006 0.000) 0.007 ======================= Grid point 254 (40/40) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 1.402 2.428 0.000) 2.804 1.291 ( -0.012 -0.021 -0.000) 0.025 1.321 ( -3.108 -5.383 0.000) 6.216 1.446 ( -0.697 -1.207 0.000) 1.394 1.651 ( -0.630 -1.092 0.000) 1.260 1.656 ( -0.730 -1.265 0.000) 1.461 1.719 ( 0.619 1.072 0.000) 1.238 1.728 ( 0.783 1.357 -0.000) 1.567 1.774 ( -1.677 -2.904 0.000) 3.353 1.776 ( -1.037 -1.795 0.000) 2.073 1.801 ( 0.455 0.788 0.000) 0.910 1.825 ( -0.692 -1.199 0.000) 1.384 2.312 ( 0.001 0.002 0.000) 0.003 2.384 ( 1.194 2.069 0.000) 2.389 2.395 ( 0.659 1.141 0.000) 1.318 2.700 ( 1.802 3.121 0.000) 3.604 2.725 ( 3.023 5.235 -0.000) 6.045 2.814 ( -1.548 -2.681 0.000) 3.096 3.080 ( 2.851 4.938 0.000) 5.701 3.216 ( -4.117 -7.131 0.000) 8.235 3.557 ( -0.985 -1.707 0.000) 1.971 3.971 ( 0.390 0.676 0.000) 0.780 3.989 ( 0.098 0.169 0.000) 0.195 3.992 ( -0.560 -0.971 -0.000) 1.121 3.993 ( -0.088 -0.152 -0.000) 0.175 4.284 ( -0.157 -0.272 0.000) 0.314 4.355 ( 0.415 0.719 0.000) 0.830 4.358 ( 0.299 0.517 0.000) 0.597 4.430 ( 0.202 0.349 0.000) 0.403 4.474 ( -0.271 -0.469 0.000) 0.542 4.582 ( 1.165 2.018 0.000) 2.330 4.623 ( -0.794 -1.376 0.000) 1.589 4.697 ( -0.096 -0.165 0.000) 0.191 13.791 ( 0.085 0.147 0.000) 0.169 13.795 ( -0.076 -0.131 0.000) 0.151 14.421 ( 0.005 0.008 0.000) 0.010 =================== 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 3/14112 10.0 237.270 237.270 152.157 0.000 0.000 -0.000 3/14112 20.0 38.391 38.391 25.615 0.000 0.000 -0.000 3/14112 30.0 16.692 16.692 11.058 0.000 0.000 -0.000 3/14112 40.0 9.880 9.880 6.650 0.000 0.000 -0.000 3/14112 50.0 6.863 6.863 4.707 0.000 0.000 -0.000 3/14112 60.0 5.234 5.234 3.650 0.000 0.000 -0.000 3/14112 70.0 4.233 4.233 2.994 0.000 0.000 -0.000 3/14112 80.0 3.559 3.559 2.545 0.000 0.000 -0.000 3/14112 90.0 3.075 3.075 2.219 0.000 0.000 -0.000 3/14112 100.0 2.711 2.711 1.971 0.000 0.000 -0.000 3/14112 110.0 2.426 2.426 1.774 0.000 0.000 -0.000 3/14112 120.0 2.197 2.197 1.615 0.000 0.000 -0.000 3/14112 130.0 2.009 2.009 1.483 0.000 0.000 -0.000 3/14112 140.0 1.852 1.852 1.371 0.000 0.000 -0.000 3/14112 150.0 1.718 1.718 1.275 0.000 0.000 -0.000 3/14112 160.0 1.602 1.602 1.193 0.000 0.000 -0.000 3/14112 170.0 1.502 1.502 1.120 0.000 0.000 -0.000 3/14112 180.0 1.413 1.413 1.056 0.000 0.000 -0.000 3/14112 190.0 1.335 1.335 0.999 0.000 0.000 -0.000 3/14112 200.0 1.265 1.265 0.948 0.000 0.000 -0.000 3/14112 210.0 1.202 1.202 0.902 0.000 0.000 -0.000 3/14112 220.0 1.146 1.146 0.861 0.000 0.000 -0.000 3/14112 230.0 1.094 1.094 0.823 0.000 0.000 -0.000 3/14112 240.0 1.047 1.047 0.788 0.000 0.000 -0.000 3/14112 250.0 1.004 1.004 0.756 0.000 0.000 -0.000 3/14112 260.0 0.964 0.964 0.727 0.000 0.000 -0.000 3/14112 270.0 0.927 0.927 0.700 0.000 0.000 -0.000 3/14112 280.0 0.894 0.894 0.675 0.000 0.000 -0.000 3/14112 290.0 0.862 0.862 0.652 0.000 0.000 -0.000 3/14112 300.0 0.833 0.833 0.630 0.000 0.000 -0.000 3/14112 310.0 0.805 0.805 0.609 0.000 0.000 -0.000 3/14112 320.0 0.780 0.780 0.590 0.000 0.000 -0.000 3/14112 330.0 0.756 0.756 0.572 0.000 0.000 -0.000 3/14112 340.0 0.733 0.733 0.556 0.000 0.000 -0.000 3/14112 350.0 0.712 0.712 0.540 0.000 0.000 -0.000 3/14112 360.0 0.692 0.692 0.525 0.000 0.000 -0.000 3/14112 370.0 0.673 0.673 0.511 0.000 0.000 -0.000 3/14112 380.0 0.655 0.655 0.497 0.000 0.000 -0.000 3/14112 390.0 0.638 0.638 0.485 0.000 0.000 -0.000 3/14112 400.0 0.622 0.622 0.473 0.000 0.000 -0.000 3/14112 410.0 0.606 0.606 0.461 0.000 0.000 -0.000 3/14112 420.0 0.592 0.592 0.450 0.000 0.000 -0.000 3/14112 430.0 0.578 0.578 0.440 0.000 0.000 -0.000 3/14112 440.0 0.565 0.565 0.430 0.000 0.000 -0.000 3/14112 450.0 0.552 0.552 0.420 0.000 0.000 -0.000 3/14112 460.0 0.540 0.540 0.411 0.000 0.000 -0.000 3/14112 470.0 0.528 0.528 0.403 0.000 0.000 -0.000 3/14112 480.0 0.517 0.517 0.394 0.000 0.000 -0.000 3/14112 490.0 0.507 0.507 0.386 0.000 0.000 -0.000 3/14112 500.0 0.496 0.496 0.379 0.000 0.000 -0.000 3/14112 510.0 0.487 0.487 0.371 0.000 0.000 -0.000 3/14112 520.0 0.477 0.477 0.364 0.000 0.000 -0.000 3/14112 530.0 0.468 0.468 0.357 0.000 0.000 -0.000 3/14112 540.0 0.459 0.459 0.351 0.000 0.000 -0.000 3/14112 550.0 0.451 0.451 0.345 0.000 0.000 -0.000 3/14112 560.0 0.443 0.443 0.338 0.000 0.000 -0.000 3/14112 570.0 0.435 0.435 0.333 0.000 0.000 -0.000 3/14112 580.0 0.428 0.428 0.327 0.000 0.000 -0.000 3/14112 590.0 0.420 0.420 0.321 0.000 0.000 -0.000 3/14112 600.0 0.413 0.413 0.316 0.000 0.000 -0.000 3/14112 610.0 0.406 0.406 0.311 0.000 0.000 -0.000 3/14112 620.0 0.400 0.400 0.306 0.000 0.000 -0.000 3/14112 630.0 0.394 0.394 0.301 0.000 0.000 -0.000 3/14112 640.0 0.387 0.387 0.297 0.000 0.000 -0.000 3/14112 650.0 0.381 0.381 0.292 0.000 0.000 -0.000 3/14112 660.0 0.376 0.376 0.288 0.000 0.000 -0.000 3/14112 670.0 0.370 0.370 0.283 0.000 0.000 -0.000 3/14112 680.0 0.364 0.364 0.279 0.000 0.000 -0.000 3/14112 690.0 0.359 0.359 0.275 0.000 0.000 -0.000 3/14112 700.0 0.354 0.354 0.272 0.000 0.000 -0.000 3/14112 710.0 0.349 0.349 0.268 0.000 0.000 -0.000 3/14112 720.0 0.344 0.344 0.264 0.000 0.000 -0.000 3/14112 730.0 0.339 0.339 0.261 0.000 0.000 -0.000 3/14112 740.0 0.335 0.335 0.257 0.000 0.000 -0.000 3/14112 750.0 0.330 0.330 0.254 0.000 0.000 -0.000 3/14112 760.0 0.326 0.326 0.250 0.000 0.000 -0.000 3/14112 770.0 0.322 0.322 0.247 0.000 0.000 -0.000 3/14112 780.0 0.318 0.318 0.244 0.000 0.000 -0.000 3/14112 790.0 0.314 0.314 0.241 0.000 0.000 -0.000 3/14112 800.0 0.310 0.310 0.238 0.000 0.000 -0.000 3/14112 810.0 0.306 0.306 0.235 0.000 0.000 -0.000 3/14112 820.0 0.302 0.302 0.232 0.000 0.000 -0.000 3/14112 830.0 0.298 0.298 0.230 0.000 0.000 -0.000 3/14112 840.0 0.295 0.295 0.227 0.000 0.000 -0.000 3/14112 850.0 0.291 0.291 0.224 0.000 0.000 -0.000 3/14112 860.0 0.288 0.288 0.222 0.000 0.000 -0.000 3/14112 870.0 0.285 0.285 0.219 0.000 0.000 -0.000 3/14112 880.0 0.281 0.281 0.217 0.000 0.000 -0.000 3/14112 890.0 0.278 0.278 0.214 0.000 0.000 -0.000 3/14112 900.0 0.275 0.275 0.212 0.000 0.000 -0.000 3/14112 910.0 0.272 0.272 0.210 0.000 0.000 -0.000 3/14112 920.0 0.269 0.269 0.208 0.000 0.000 -0.000 3/14112 930.0 0.266 0.266 0.205 0.000 0.000 -0.000 3/14112 940.0 0.263 0.263 0.203 0.000 0.000 -0.000 3/14112 950.0 0.261 0.261 0.201 0.000 0.000 -0.000 3/14112 960.0 0.258 0.258 0.199 0.000 0.000 -0.000 3/14112 970.0 0.255 0.255 0.197 0.000 0.000 -0.000 3/14112 980.0 0.253 0.253 0.195 0.000 0.000 -0.000 3/14112 990.0 0.250 0.250 0.193 0.000 0.000 -0.000 3/14112 1000.0 0.248 0.248 0.191 0.000 0.000 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m778.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:11:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|