----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:37:04]------------------------- 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 8.011348500186042 0.000000000000000 0.000000000000000 b -4.005674250093021 6.938031319731474 0.000000000000000 c 0.000000000000000 0.000000000000000 5.935718620000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.80486484135232 30.974 2 P 0.66666666666667 0.33333333333333 0.19513515864767 30.974 3 P 0.33333333333333 0.66666666666667 0.19513515864767 30.974 4 P 0.33333333333333 0.66666666666667 0.80486484135232 30.974 *5 P 0.00000000000000 0.00000000000000 0.31038962933933 30.974 6 P 0.00000000000000 0.00000000000000 0.68961037066067 30.974 *7 Sr 0.35873890608102 0.00000000000000 0.50000000000000 87.620 8 Sr 0.64126109391898 0.64126109391898 0.50000000000000 87.620 9 Sr 0.00000000000000 0.35873890608102 0.50000000000000 87.620 *10 Sr 0.69357557850867 0.00000000000000 0.00000000000000 87.620 11 Sr 0.30642442149133 0.30642442149133 0.00000000000000 87.620 12 Sr 0.00000000000000 0.69357557850867 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.011348500186042 0.000000000000000 0.000000000000000 b -4.005674250093021 6.938031319731474 0.000000000000000 c 0.000000000000000 0.000000000000000 5.935718620000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.80486484135232 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.19513515864767 30.974 > 2 3 P 0.33333333333333 0.66666666666667 0.19513515864767 30.974 > 3 4 P 0.33333333333333 0.66666666666667 0.80486484135232 30.974 > 4 *5 P 0.00000000000000 0.00000000000000 0.31038962933933 30.974 > 5 6 P 0.00000000000000 0.00000000000000 0.68961037066067 30.974 > 6 *7 Sr 0.35873890608102 0.00000000000000 0.50000000000000 87.620 > 7 8 Sr 0.64126109391898 0.64126109391898 0.50000000000000 87.620 > 8 9 Sr 0.00000000000000 0.35873890608102 0.50000000000000 87.620 > 9 *10 Sr 0.69357557850867 0.00000000000000 0.00000000000000 87.620 > 10 11 Sr 0.30642442149133 0.30642442149133 0.00000000000000 87.620 > 11 12 Sr 0.00000000000000 0.69357557850867 0.00000000000000 87.620 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.022697000372084 0.000000000000000 0.000000000000000 b -8.011348500186042 13.876062639462948 0.000000000000000 c 0.000000000000000 0.000000000000000 17.807155860000002 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.26828828045077 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.26828828045077 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.26828828045077 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.26828828045077 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.60162161378411 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.60162161378411 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.60162161378411 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.60162161378411 30.974 > 1 9 P 0.33333333333333 0.16666666666667 0.93495494711744 30.974 > 1 10 P 0.83333333333333 0.16666666666667 0.93495494711744 30.974 > 1 11 P 0.33333333333333 0.66666666666667 0.93495494711744 30.974 > 1 12 P 0.83333333333333 0.66666666666667 0.93495494711744 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.06504505288256 30.974 > 2 14 P 0.83333333333333 0.16666666666667 0.06504505288256 30.974 > 2 15 P 0.33333333333333 0.66666666666667 0.06504505288256 30.974 > 2 16 P 0.83333333333333 0.66666666666667 0.06504505288256 30.974 > 2 17 P 0.33333333333333 0.16666666666667 0.39837838621589 30.974 > 2 18 P 0.83333333333333 0.16666666666667 0.39837838621589 30.974 > 2 19 P 0.33333333333333 0.66666666666667 0.39837838621589 30.974 > 2 20 P 0.83333333333333 0.66666666666667 0.39837838621589 30.974 > 2 21 P 0.33333333333333 0.16666666666667 0.73171171954922 30.974 > 2 22 P 0.83333333333333 0.16666666666667 0.73171171954922 30.974 > 2 23 P 0.33333333333333 0.66666666666667 0.73171171954922 30.974 > 2 24 P 0.83333333333333 0.66666666666667 0.73171171954922 30.974 > 2 25 P 0.16666666666667 0.33333333333333 0.06504505288256 30.974 > 3 26 P 0.66666666666667 0.33333333333333 0.06504505288256 30.974 > 3 27 P 0.16666666666667 0.83333333333333 0.06504505288256 30.974 > 3 28 P 0.66666666666667 0.83333333333333 0.06504505288256 30.974 > 3 29 P 0.16666666666667 0.33333333333333 0.39837838621589 30.974 > 3 30 P 0.66666666666667 0.33333333333333 0.39837838621589 30.974 > 3 31 P 0.16666666666667 0.83333333333333 0.39837838621589 30.974 > 3 32 P 0.66666666666667 0.83333333333333 0.39837838621589 30.974 > 3 33 P 0.16666666666667 0.33333333333333 0.73171171954922 30.974 > 3 34 P 0.66666666666667 0.33333333333333 0.73171171954922 30.974 > 3 35 P 0.16666666666667 0.83333333333333 0.73171171954922 30.974 > 3 36 P 0.66666666666667 0.83333333333333 0.73171171954922 30.974 > 3 37 P 0.16666666666667 0.33333333333333 0.26828828045077 30.974 > 4 38 P 0.66666666666667 0.33333333333333 0.26828828045077 30.974 > 4 39 P 0.16666666666667 0.83333333333333 0.26828828045077 30.974 > 4 40 P 0.66666666666667 0.83333333333333 0.26828828045077 30.974 > 4 41 P 0.16666666666667 0.33333333333333 0.60162161378411 30.974 > 4 42 P 0.66666666666667 0.33333333333333 0.60162161378411 30.974 > 4 43 P 0.16666666666667 0.83333333333333 0.60162161378411 30.974 > 4 44 P 0.66666666666667 0.83333333333333 0.60162161378411 30.974 > 4 45 P 0.16666666666667 0.33333333333333 0.93495494711744 30.974 > 4 46 P 0.66666666666667 0.33333333333333 0.93495494711744 30.974 > 4 47 P 0.16666666666667 0.83333333333333 0.93495494711744 30.974 > 4 48 P 0.66666666666667 0.83333333333333 0.93495494711744 30.974 > 4 *49 P 0.00000000000000 0.00000000000000 0.10346320977978 30.974 > 5 50 P 0.50000000000000 0.00000000000000 0.10346320977978 30.974 > 5 51 P 0.00000000000000 0.50000000000000 0.10346320977978 30.974 > 5 52 P 0.50000000000000 0.50000000000000 0.10346320977978 30.974 > 5 53 P 0.00000000000000 0.00000000000000 0.43679654311311 30.974 > 5 54 P 0.50000000000000 0.00000000000000 0.43679654311311 30.974 > 5 55 P 0.00000000000000 0.50000000000000 0.43679654311311 30.974 > 5 56 P 0.50000000000000 0.50000000000000 0.43679654311311 30.974 > 5 57 P 0.00000000000000 0.00000000000000 0.77012987644644 30.974 > 5 58 P 0.50000000000000 0.00000000000000 0.77012987644644 30.974 > 5 59 P 0.00000000000000 0.50000000000000 0.77012987644644 30.974 > 5 60 P 0.50000000000000 0.50000000000000 0.77012987644644 30.974 > 5 61 P 0.00000000000000 0.00000000000000 0.22987012355356 30.974 > 6 62 P 0.50000000000000 0.00000000000000 0.22987012355356 30.974 > 6 63 P 0.00000000000000 0.50000000000000 0.22987012355356 30.974 > 6 64 P 0.50000000000000 0.50000000000000 0.22987012355356 30.974 > 6 65 P 0.00000000000000 0.00000000000000 0.56320345688689 30.974 > 6 66 P 0.50000000000000 0.00000000000000 0.56320345688689 30.974 > 6 67 P 0.00000000000000 0.50000000000000 0.56320345688689 30.974 > 6 68 P 0.50000000000000 0.50000000000000 0.56320345688689 30.974 > 6 69 P 0.00000000000000 0.00000000000000 0.89653679022022 30.974 > 6 70 P 0.50000000000000 0.00000000000000 0.89653679022022 30.974 > 6 71 P 0.00000000000000 0.50000000000000 0.89653679022022 30.974 > 6 72 P 0.50000000000000 0.50000000000000 0.89653679022022 30.974 > 6 *73 Sr 0.17936945304051 0.00000000000000 0.16666666666667 87.620 > 7 74 Sr 0.67936945304051 0.00000000000000 0.16666666666667 87.620 > 7 75 Sr 0.17936945304051 0.50000000000000 0.16666666666667 87.620 > 7 76 Sr 0.67936945304051 0.50000000000000 0.16666666666667 87.620 > 7 77 Sr 0.17936945304051 0.00000000000000 0.50000000000000 87.620 > 7 78 Sr 0.67936945304051 0.00000000000000 0.50000000000000 87.620 > 7 79 Sr 0.17936945304051 0.50000000000000 0.50000000000000 87.620 > 7 80 Sr 0.67936945304051 0.50000000000000 0.50000000000000 87.620 > 7 81 Sr 0.17936945304051 0.00000000000000 0.83333333333333 87.620 > 7 82 Sr 0.67936945304051 0.00000000000000 0.83333333333333 87.620 > 7 83 Sr 0.17936945304051 0.50000000000000 0.83333333333333 87.620 > 7 84 Sr 0.67936945304051 0.50000000000000 0.83333333333333 87.620 > 7 85 Sr 0.32063054695949 0.32063054695949 0.16666666666667 87.620 > 8 86 Sr 0.82063054695949 0.32063054695949 0.16666666666667 87.620 > 8 87 Sr 0.32063054695949 0.82063054695949 0.16666666666667 87.620 > 8 88 Sr 0.82063054695949 0.82063054695949 0.16666666666667 87.620 > 8 89 Sr 0.32063054695949 0.32063054695949 0.50000000000000 87.620 > 8 90 Sr 0.82063054695949 0.32063054695949 0.50000000000000 87.620 > 8 91 Sr 0.32063054695949 0.82063054695949 0.50000000000000 87.620 > 8 92 Sr 0.82063054695949 0.82063054695949 0.50000000000000 87.620 > 8 93 Sr 0.32063054695949 0.32063054695949 0.83333333333333 87.620 > 8 94 Sr 0.82063054695949 0.32063054695949 0.83333333333333 87.620 > 8 95 Sr 0.32063054695949 0.82063054695949 0.83333333333333 87.620 > 8 96 Sr 0.82063054695949 0.82063054695949 0.83333333333333 87.620 > 8 97 Sr 0.00000000000000 0.17936945304051 0.16666666666667 87.620 > 9 98 Sr 0.50000000000000 0.17936945304051 0.16666666666667 87.620 > 9 99 Sr 0.00000000000000 0.67936945304051 0.16666666666667 87.620 > 9 100 Sr 0.50000000000000 0.67936945304051 0.16666666666667 87.620 > 9 101 Sr 0.00000000000000 0.17936945304051 0.50000000000000 87.620 > 9 102 Sr 0.50000000000000 0.17936945304051 0.50000000000000 87.620 > 9 103 Sr 0.00000000000000 0.67936945304051 0.50000000000000 87.620 > 9 104 Sr 0.50000000000000 0.67936945304051 0.50000000000000 87.620 > 9 105 Sr 0.00000000000000 0.17936945304051 0.83333333333333 87.620 > 9 106 Sr 0.50000000000000 0.17936945304051 0.83333333333333 87.620 > 9 107 Sr 0.00000000000000 0.67936945304051 0.83333333333333 87.620 > 9 108 Sr 0.50000000000000 0.67936945304051 0.83333333333333 87.620 > 9 *109 Sr 0.34678778925434 0.00000000000000 0.00000000000000 87.620 > 10 110 Sr 0.84678778925434 0.00000000000000 0.00000000000000 87.620 > 10 111 Sr 0.34678778925434 0.50000000000000 0.00000000000000 87.620 > 10 112 Sr 0.84678778925434 0.50000000000000 0.00000000000000 87.620 > 10 113 Sr 0.34678778925434 0.00000000000000 0.33333333333333 87.620 > 10 114 Sr 0.84678778925434 0.00000000000000 0.33333333333333 87.620 > 10 115 Sr 0.34678778925434 0.50000000000000 0.33333333333333 87.620 > 10 116 Sr 0.84678778925434 0.50000000000000 0.33333333333333 87.620 > 10 117 Sr 0.34678778925434 0.00000000000000 0.66666666666667 87.620 > 10 118 Sr 0.84678778925434 0.00000000000000 0.66666666666667 87.620 > 10 119 Sr 0.34678778925434 0.50000000000000 0.66666666666667 87.620 > 10 120 Sr 0.84678778925434 0.50000000000000 0.66666666666667 87.620 > 10 121 Sr 0.15321221074566 0.15321221074566 0.00000000000000 87.620 > 11 122 Sr 0.65321221074566 0.15321221074566 0.00000000000000 87.620 > 11 123 Sr 0.15321221074566 0.65321221074566 0.00000000000000 87.620 > 11 124 Sr 0.65321221074566 0.65321221074566 0.00000000000000 87.620 > 11 125 Sr 0.15321221074566 0.15321221074566 0.33333333333333 87.620 > 11 126 Sr 0.65321221074566 0.15321221074566 0.33333333333333 87.620 > 11 127 Sr 0.15321221074566 0.65321221074566 0.33333333333333 87.620 > 11 128 Sr 0.65321221074566 0.65321221074566 0.33333333333333 87.620 > 11 129 Sr 0.15321221074566 0.15321221074566 0.66666666666667 87.620 > 11 130 Sr 0.65321221074566 0.15321221074566 0.66666666666667 87.620 > 11 131 Sr 0.15321221074566 0.65321221074566 0.66666666666667 87.620 > 11 132 Sr 0.65321221074566 0.65321221074566 0.66666666666667 87.620 > 11 133 Sr 0.00000000000000 0.34678778925434 0.00000000000000 87.620 > 12 134 Sr 0.50000000000000 0.34678778925434 0.00000000000000 87.620 > 12 135 Sr 0.00000000000000 0.84678778925434 0.00000000000000 87.620 > 12 136 Sr 0.50000000000000 0.84678778925434 0.00000000000000 87.620 > 12 137 Sr 0.00000000000000 0.34678778925434 0.33333333333333 87.620 > 12 138 Sr 0.50000000000000 0.34678778925434 0.33333333333333 87.620 > 12 139 Sr 0.00000000000000 0.84678778925434 0.33333333333333 87.620 > 12 140 Sr 0.50000000000000 0.84678778925434 0.33333333333333 87.620 > 12 141 Sr 0.00000000000000 0.34678778925434 0.66666666666667 87.620 > 12 142 Sr 0.50000000000000 0.34678778925434 0.66666666666667 87.620 > 12 143 Sr 0.00000000000000 0.84678778925434 0.66666666666667 87.620 > 12 144 Sr 0.50000000000000 0.84678778925434 0.66666666666667 87.620 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5848764 -0.0000000 0.0000000 0.0000000 6.5848764 0.0000000 0.0000000 0.0000000 10.1331770 -------------------------- Born effective charges -------------------------- 1 P -2.0721873 0.0436038 0.0000000 -0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 2 P -2.0721873 0.0436038 0.0000000 -0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 3 P -2.0721873 -0.0436038 0.0000000 0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 4 P -2.0721873 -0.0436038 0.0000000 0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 5 P -2.0778847 -0.0000000 0.0000000 0.0000000 -2.0778847 0.0000000 0.0000000 0.0000000 -2.0542716 6 P -2.0778847 -0.0000000 0.0000000 0.0000000 -2.0778847 0.0000000 0.0000000 0.0000000 -2.0542716 7 Sr 2.0701025 0.0000000 0.0000000 0.0000000 2.1975745 0.0000000 0.0000000 0.0000000 2.3785050 8 Sr 2.1657065 -0.0551970 0.0000000 -0.0551970 2.1019705 0.0000000 0.0000000 0.0000000 2.3785050 9 Sr 2.1657065 0.0551970 0.0000000 0.0551970 2.1019705 0.0000000 0.0000000 0.0000000 2.3785050 10 Sr 2.1119774 -0.0000000 0.0000000 0.0000000 1.9166914 0.0000000 0.0000000 0.0000000 1.8026664 11 Sr 1.9655129 0.0845613 0.0000000 0.0845613 2.0631559 0.0000000 0.0000000 0.0000000 1.8026664 12 Sr 1.9655129 -0.0845613 0.0000000 -0.0845613 2.0631559 0.0000000 0.0000000 0.0000000 1.8026664 ---------------------------------------------------------------------------- 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: 399 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 238 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- 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 |-- (1, 1), data: True |-- (1, 1), data: True |-- (122, 118), data: True |-- (238, 238), data: True |-- (359, 352), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.020 Solver_block: 100 / 160 - Time: 0.781 Solver_block: 160 / 160 - Time: 0.516 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.325 --------------------------------- 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: 399 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 238 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- 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 |-- (1, 1), data: True |-- (1, 1), data: True |-- (122, 118), data: True |-- (238, 238), 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 22:37:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:37:14]------------------------- 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 8.011348500186042 0.000000000000000 0.000000000000000 b -4.005674250093021 6.938031319731474 0.000000000000000 c 0.000000000000000 0.000000000000000 5.935718620000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.80486484135232 30.974 2 P 0.66666666666667 0.33333333333333 0.19513515864767 30.974 3 P 0.33333333333333 0.66666666666667 0.19513515864767 30.974 4 P 0.33333333333333 0.66666666666667 0.80486484135232 30.974 5 P 0.00000000000000 0.00000000000000 0.31038962933933 30.974 6 P 0.00000000000000 0.00000000000000 0.68961037066067 30.974 7 Sr 0.35873890608102 0.00000000000000 0.50000000000000 87.620 8 Sr 0.64126109391898 0.64126109391898 0.50000000000000 87.620 9 Sr 0.00000000000000 0.35873890608102 0.50000000000000 87.620 10 Sr 0.69357557850867 0.00000000000000 0.00000000000000 87.620 11 Sr 0.30642442149133 0.30642442149133 0.00000000000000 87.620 12 Sr 0.00000000000000 0.69357557850867 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.022697000372084 0.000000000000000 0.000000000000000 b -8.011348500186042 13.876062639462948 0.000000000000000 c 0.000000000000000 0.000000000000000 17.807155860000002 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.26828828045077 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.26828828045077 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.26828828045077 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.26828828045077 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.60162161378411 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.60162161378411 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.60162161378411 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.60162161378411 30.974 > 1 9 P 0.33333333333333 0.16666666666667 0.93495494711744 30.974 > 1 10 P 0.83333333333333 0.16666666666667 0.93495494711744 30.974 > 1 11 P 0.33333333333333 0.66666666666667 0.93495494711744 30.974 > 1 12 P 0.83333333333333 0.66666666666667 0.93495494711744 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.06504505288256 30.974 > 13 14 P 0.83333333333333 0.16666666666667 0.06504505288256 30.974 > 13 15 P 0.33333333333333 0.66666666666667 0.06504505288256 30.974 > 13 16 P 0.83333333333333 0.66666666666667 0.06504505288256 30.974 > 13 17 P 0.33333333333333 0.16666666666667 0.39837838621589 30.974 > 13 18 P 0.83333333333333 0.16666666666667 0.39837838621589 30.974 > 13 19 P 0.33333333333333 0.66666666666667 0.39837838621589 30.974 > 13 20 P 0.83333333333333 0.66666666666667 0.39837838621589 30.974 > 13 21 P 0.33333333333333 0.16666666666667 0.73171171954922 30.974 > 13 22 P 0.83333333333333 0.16666666666667 0.73171171954922 30.974 > 13 23 P 0.33333333333333 0.66666666666667 0.73171171954922 30.974 > 13 24 P 0.83333333333333 0.66666666666667 0.73171171954922 30.974 > 13 25 P 0.16666666666667 0.33333333333333 0.06504505288256 30.974 > 25 26 P 0.66666666666667 0.33333333333333 0.06504505288256 30.974 > 25 27 P 0.16666666666667 0.83333333333333 0.06504505288256 30.974 > 25 28 P 0.66666666666667 0.83333333333333 0.06504505288256 30.974 > 25 29 P 0.16666666666667 0.33333333333333 0.39837838621589 30.974 > 25 30 P 0.66666666666667 0.33333333333333 0.39837838621589 30.974 > 25 31 P 0.16666666666667 0.83333333333333 0.39837838621589 30.974 > 25 32 P 0.66666666666667 0.83333333333333 0.39837838621589 30.974 > 25 33 P 0.16666666666667 0.33333333333333 0.73171171954922 30.974 > 25 34 P 0.66666666666667 0.33333333333333 0.73171171954922 30.974 > 25 35 P 0.16666666666667 0.83333333333333 0.73171171954922 30.974 > 25 36 P 0.66666666666667 0.83333333333333 0.73171171954922 30.974 > 25 37 P 0.16666666666667 0.33333333333333 0.26828828045077 30.974 > 37 38 P 0.66666666666667 0.33333333333333 0.26828828045077 30.974 > 37 39 P 0.16666666666667 0.83333333333333 0.26828828045077 30.974 > 37 40 P 0.66666666666667 0.83333333333333 0.26828828045077 30.974 > 37 41 P 0.16666666666667 0.33333333333333 0.60162161378411 30.974 > 37 42 P 0.66666666666667 0.33333333333333 0.60162161378411 30.974 > 37 43 P 0.16666666666667 0.83333333333333 0.60162161378411 30.974 > 37 44 P 0.66666666666667 0.83333333333333 0.60162161378411 30.974 > 37 45 P 0.16666666666667 0.33333333333333 0.93495494711744 30.974 > 37 46 P 0.66666666666667 0.33333333333333 0.93495494711744 30.974 > 37 47 P 0.16666666666667 0.83333333333333 0.93495494711744 30.974 > 37 48 P 0.66666666666667 0.83333333333333 0.93495494711744 30.974 > 37 49 P 0.00000000000000 0.00000000000000 0.10346320977978 30.974 > 49 50 P 0.50000000000000 0.00000000000000 0.10346320977978 30.974 > 49 51 P 0.00000000000000 0.50000000000000 0.10346320977978 30.974 > 49 52 P 0.50000000000000 0.50000000000000 0.10346320977978 30.974 > 49 53 P 0.00000000000000 0.00000000000000 0.43679654311311 30.974 > 49 54 P 0.50000000000000 0.00000000000000 0.43679654311311 30.974 > 49 55 P 0.00000000000000 0.50000000000000 0.43679654311311 30.974 > 49 56 P 0.50000000000000 0.50000000000000 0.43679654311311 30.974 > 49 57 P 0.00000000000000 0.00000000000000 0.77012987644644 30.974 > 49 58 P 0.50000000000000 0.00000000000000 0.77012987644644 30.974 > 49 59 P 0.00000000000000 0.50000000000000 0.77012987644644 30.974 > 49 60 P 0.50000000000000 0.50000000000000 0.77012987644644 30.974 > 49 61 P 0.00000000000000 0.00000000000000 0.22987012355356 30.974 > 61 62 P 0.50000000000000 0.00000000000000 0.22987012355356 30.974 > 61 63 P 0.00000000000000 0.50000000000000 0.22987012355356 30.974 > 61 64 P 0.50000000000000 0.50000000000000 0.22987012355356 30.974 > 61 65 P 0.00000000000000 0.00000000000000 0.56320345688689 30.974 > 61 66 P 0.50000000000000 0.00000000000000 0.56320345688689 30.974 > 61 67 P 0.00000000000000 0.50000000000000 0.56320345688689 30.974 > 61 68 P 0.50000000000000 0.50000000000000 0.56320345688689 30.974 > 61 69 P 0.00000000000000 0.00000000000000 0.89653679022022 30.974 > 61 70 P 0.50000000000000 0.00000000000000 0.89653679022022 30.974 > 61 71 P 0.00000000000000 0.50000000000000 0.89653679022022 30.974 > 61 72 P 0.50000000000000 0.50000000000000 0.89653679022022 30.974 > 61 73 Sr 0.17936945304051 0.00000000000000 0.16666666666667 87.620 > 73 74 Sr 0.67936945304051 0.00000000000000 0.16666666666667 87.620 > 73 75 Sr 0.17936945304051 0.50000000000000 0.16666666666667 87.620 > 73 76 Sr 0.67936945304051 0.50000000000000 0.16666666666667 87.620 > 73 77 Sr 0.17936945304051 0.00000000000000 0.50000000000000 87.620 > 73 78 Sr 0.67936945304051 0.00000000000000 0.50000000000000 87.620 > 73 79 Sr 0.17936945304051 0.50000000000000 0.50000000000000 87.620 > 73 80 Sr 0.67936945304051 0.50000000000000 0.50000000000000 87.620 > 73 81 Sr 0.17936945304051 0.00000000000000 0.83333333333333 87.620 > 73 82 Sr 0.67936945304051 0.00000000000000 0.83333333333333 87.620 > 73 83 Sr 0.17936945304051 0.50000000000000 0.83333333333333 87.620 > 73 84 Sr 0.67936945304051 0.50000000000000 0.83333333333333 87.620 > 73 85 Sr 0.32063054695949 0.32063054695949 0.16666666666667 87.620 > 85 86 Sr 0.82063054695949 0.32063054695949 0.16666666666667 87.620 > 85 87 Sr 0.32063054695949 0.82063054695949 0.16666666666667 87.620 > 85 88 Sr 0.82063054695949 0.82063054695949 0.16666666666667 87.620 > 85 89 Sr 0.32063054695949 0.32063054695949 0.50000000000000 87.620 > 85 90 Sr 0.82063054695949 0.32063054695949 0.50000000000000 87.620 > 85 91 Sr 0.32063054695949 0.82063054695949 0.50000000000000 87.620 > 85 92 Sr 0.82063054695949 0.82063054695949 0.50000000000000 87.620 > 85 93 Sr 0.32063054695949 0.32063054695949 0.83333333333333 87.620 > 85 94 Sr 0.82063054695949 0.32063054695949 0.83333333333333 87.620 > 85 95 Sr 0.32063054695949 0.82063054695949 0.83333333333333 87.620 > 85 96 Sr 0.82063054695949 0.82063054695949 0.83333333333333 87.620 > 85 97 Sr 0.00000000000000 0.17936945304051 0.16666666666667 87.620 > 97 98 Sr 0.50000000000000 0.17936945304051 0.16666666666667 87.620 > 97 99 Sr 0.00000000000000 0.67936945304051 0.16666666666667 87.620 > 97 100 Sr 0.50000000000000 0.67936945304051 0.16666666666667 87.620 > 97 101 Sr 0.00000000000000 0.17936945304051 0.50000000000000 87.620 > 97 102 Sr 0.50000000000000 0.17936945304051 0.50000000000000 87.620 > 97 103 Sr 0.00000000000000 0.67936945304051 0.50000000000000 87.620 > 97 104 Sr 0.50000000000000 0.67936945304051 0.50000000000000 87.620 > 97 105 Sr 0.00000000000000 0.17936945304051 0.83333333333333 87.620 > 97 106 Sr 0.50000000000000 0.17936945304051 0.83333333333333 87.620 > 97 107 Sr 0.00000000000000 0.67936945304051 0.83333333333333 87.620 > 97 108 Sr 0.50000000000000 0.67936945304051 0.83333333333333 87.620 > 97 109 Sr 0.34678778925434 0.00000000000000 0.00000000000000 87.620 > 109 110 Sr 0.84678778925434 0.00000000000000 0.00000000000000 87.620 > 109 111 Sr 0.34678778925434 0.50000000000000 0.00000000000000 87.620 > 109 112 Sr 0.84678778925434 0.50000000000000 0.00000000000000 87.620 > 109 113 Sr 0.34678778925434 0.00000000000000 0.33333333333333 87.620 > 109 114 Sr 0.84678778925434 0.00000000000000 0.33333333333333 87.620 > 109 115 Sr 0.34678778925434 0.50000000000000 0.33333333333333 87.620 > 109 116 Sr 0.84678778925434 0.50000000000000 0.33333333333333 87.620 > 109 117 Sr 0.34678778925434 0.00000000000000 0.66666666666667 87.620 > 109 118 Sr 0.84678778925434 0.00000000000000 0.66666666666667 87.620 > 109 119 Sr 0.34678778925434 0.50000000000000 0.66666666666667 87.620 > 109 120 Sr 0.84678778925434 0.50000000000000 0.66666666666667 87.620 > 109 121 Sr 0.15321221074566 0.15321221074566 0.00000000000000 87.620 > 121 122 Sr 0.65321221074566 0.15321221074566 0.00000000000000 87.620 > 121 123 Sr 0.15321221074566 0.65321221074566 0.00000000000000 87.620 > 121 124 Sr 0.65321221074566 0.65321221074566 0.00000000000000 87.620 > 121 125 Sr 0.15321221074566 0.15321221074566 0.33333333333333 87.620 > 121 126 Sr 0.65321221074566 0.15321221074566 0.33333333333333 87.620 > 121 127 Sr 0.15321221074566 0.65321221074566 0.33333333333333 87.620 > 121 128 Sr 0.65321221074566 0.65321221074566 0.33333333333333 87.620 > 121 129 Sr 0.15321221074566 0.15321221074566 0.66666666666667 87.620 > 121 130 Sr 0.65321221074566 0.15321221074566 0.66666666666667 87.620 > 121 131 Sr 0.15321221074566 0.65321221074566 0.66666666666667 87.620 > 121 132 Sr 0.65321221074566 0.65321221074566 0.66666666666667 87.620 > 121 133 Sr 0.00000000000000 0.34678778925434 0.00000000000000 87.620 > 133 134 Sr 0.50000000000000 0.34678778925434 0.00000000000000 87.620 > 133 135 Sr 0.00000000000000 0.84678778925434 0.00000000000000 87.620 > 133 136 Sr 0.50000000000000 0.84678778925434 0.00000000000000 87.620 > 133 137 Sr 0.00000000000000 0.34678778925434 0.33333333333333 87.620 > 133 138 Sr 0.50000000000000 0.34678778925434 0.33333333333333 87.620 > 133 139 Sr 0.00000000000000 0.84678778925434 0.33333333333333 87.620 > 133 140 Sr 0.50000000000000 0.84678778925434 0.33333333333333 87.620 > 133 141 Sr 0.00000000000000 0.34678778925434 0.66666666666667 87.620 > 133 142 Sr 0.50000000000000 0.34678778925434 0.66666666666667 87.620 > 133 143 Sr 0.00000000000000 0.84678778925434 0.66666666666667 87.620 > 133 144 Sr 0.50000000000000 0.84678778925434 0.66666666666667 87.620 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5848764 -0.0000000 0.0000000 0.0000000 6.5848764 0.0000000 0.0000000 0.0000000 10.1331770 -------------------------- Born effective charges -------------------------- 1 P -2.0721873 0.0436038 0.0000000 -0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 2 P -2.0721873 0.0436038 0.0000000 -0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 3 P -2.0721873 -0.0436038 0.0000000 0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 4 P -2.0721873 -0.0436038 0.0000000 0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 5 P -2.0778847 -0.0000000 0.0000000 0.0000000 -2.0778847 0.0000000 0.0000000 0.0000000 -2.0542716 6 P -2.0778847 -0.0000000 0.0000000 0.0000000 -2.0778847 0.0000000 0.0000000 0.0000000 -2.0542716 7 Sr 2.0701025 0.0000000 0.0000000 0.0000000 2.1975745 0.0000000 0.0000000 0.0000000 2.3785050 8 Sr 2.1657065 -0.0551970 0.0000000 -0.0551970 2.1019705 0.0000000 0.0000000 0.0000000 2.3785050 9 Sr 2.1657065 0.0551970 0.0000000 0.0551970 2.1019705 0.0000000 0.0000000 0.0000000 2.3785050 10 Sr 2.1119774 -0.0000000 0.0000000 0.0000000 1.9166914 0.0000000 0.0000000 0.0000000 1.8026664 11 Sr 1.9655129 0.0845613 0.0000000 0.0845613 2.0631559 0.0000000 0.0000000 0.0000000 1.8026664 12 Sr 1.9655129 -0.0845613 0.0000000 -0.0845613 2.0631559 0.0000000 0.0000000 0.0000000 1.8026664 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: -0.00000028 (xxx) -0.00000028 (xxx) -0.00000028 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:37:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:37:27]------------------------- 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 8.011348500186042 0.000000000000000 0.000000000000000 b -4.005674250093021 6.938031319731474 0.000000000000000 c 0.000000000000000 0.000000000000000 5.935718620000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.80486484135232 30.974 2 P 0.66666666666667 0.33333333333333 0.19513515864767 30.974 3 P 0.33333333333333 0.66666666666667 0.19513515864767 30.974 4 P 0.33333333333333 0.66666666666667 0.80486484135232 30.974 5 P 0.00000000000000 0.00000000000000 0.31038962933933 30.974 6 P 0.00000000000000 0.00000000000000 0.68961037066067 30.974 7 Sr 0.35873890608102 0.00000000000000 0.50000000000000 87.620 8 Sr 0.64126109391898 0.64126109391898 0.50000000000000 87.620 9 Sr 0.00000000000000 0.35873890608102 0.50000000000000 87.620 10 Sr 0.69357557850867 0.00000000000000 0.00000000000000 87.620 11 Sr 0.30642442149133 0.30642442149133 0.00000000000000 87.620 12 Sr 0.00000000000000 0.69357557850867 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.022697000372084 0.000000000000000 0.000000000000000 b -8.011348500186042 13.876062639462948 0.000000000000000 c 0.000000000000000 0.000000000000000 17.807155860000002 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.26828828045077 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.26828828045077 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.26828828045077 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.26828828045077 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.60162161378411 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.60162161378411 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.60162161378411 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.60162161378411 30.974 > 1 9 P 0.33333333333333 0.16666666666667 0.93495494711744 30.974 > 1 10 P 0.83333333333333 0.16666666666667 0.93495494711744 30.974 > 1 11 P 0.33333333333333 0.66666666666667 0.93495494711744 30.974 > 1 12 P 0.83333333333333 0.66666666666667 0.93495494711744 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.06504505288256 30.974 > 13 14 P 0.83333333333333 0.16666666666667 0.06504505288256 30.974 > 13 15 P 0.33333333333333 0.66666666666667 0.06504505288256 30.974 > 13 16 P 0.83333333333333 0.66666666666667 0.06504505288256 30.974 > 13 17 P 0.33333333333333 0.16666666666667 0.39837838621589 30.974 > 13 18 P 0.83333333333333 0.16666666666667 0.39837838621589 30.974 > 13 19 P 0.33333333333333 0.66666666666667 0.39837838621589 30.974 > 13 20 P 0.83333333333333 0.66666666666667 0.39837838621589 30.974 > 13 21 P 0.33333333333333 0.16666666666667 0.73171171954922 30.974 > 13 22 P 0.83333333333333 0.16666666666667 0.73171171954922 30.974 > 13 23 P 0.33333333333333 0.66666666666667 0.73171171954922 30.974 > 13 24 P 0.83333333333333 0.66666666666667 0.73171171954922 30.974 > 13 25 P 0.16666666666667 0.33333333333333 0.06504505288256 30.974 > 25 26 P 0.66666666666667 0.33333333333333 0.06504505288256 30.974 > 25 27 P 0.16666666666667 0.83333333333333 0.06504505288256 30.974 > 25 28 P 0.66666666666667 0.83333333333333 0.06504505288256 30.974 > 25 29 P 0.16666666666667 0.33333333333333 0.39837838621589 30.974 > 25 30 P 0.66666666666667 0.33333333333333 0.39837838621589 30.974 > 25 31 P 0.16666666666667 0.83333333333333 0.39837838621589 30.974 > 25 32 P 0.66666666666667 0.83333333333333 0.39837838621589 30.974 > 25 33 P 0.16666666666667 0.33333333333333 0.73171171954922 30.974 > 25 34 P 0.66666666666667 0.33333333333333 0.73171171954922 30.974 > 25 35 P 0.16666666666667 0.83333333333333 0.73171171954922 30.974 > 25 36 P 0.66666666666667 0.83333333333333 0.73171171954922 30.974 > 25 37 P 0.16666666666667 0.33333333333333 0.26828828045077 30.974 > 37 38 P 0.66666666666667 0.33333333333333 0.26828828045077 30.974 > 37 39 P 0.16666666666667 0.83333333333333 0.26828828045077 30.974 > 37 40 P 0.66666666666667 0.83333333333333 0.26828828045077 30.974 > 37 41 P 0.16666666666667 0.33333333333333 0.60162161378411 30.974 > 37 42 P 0.66666666666667 0.33333333333333 0.60162161378411 30.974 > 37 43 P 0.16666666666667 0.83333333333333 0.60162161378411 30.974 > 37 44 P 0.66666666666667 0.83333333333333 0.60162161378411 30.974 > 37 45 P 0.16666666666667 0.33333333333333 0.93495494711744 30.974 > 37 46 P 0.66666666666667 0.33333333333333 0.93495494711744 30.974 > 37 47 P 0.16666666666667 0.83333333333333 0.93495494711744 30.974 > 37 48 P 0.66666666666667 0.83333333333333 0.93495494711744 30.974 > 37 49 P 0.00000000000000 0.00000000000000 0.10346320977978 30.974 > 49 50 P 0.50000000000000 0.00000000000000 0.10346320977978 30.974 > 49 51 P 0.00000000000000 0.50000000000000 0.10346320977978 30.974 > 49 52 P 0.50000000000000 0.50000000000000 0.10346320977978 30.974 > 49 53 P 0.00000000000000 0.00000000000000 0.43679654311311 30.974 > 49 54 P 0.50000000000000 0.00000000000000 0.43679654311311 30.974 > 49 55 P 0.00000000000000 0.50000000000000 0.43679654311311 30.974 > 49 56 P 0.50000000000000 0.50000000000000 0.43679654311311 30.974 > 49 57 P 0.00000000000000 0.00000000000000 0.77012987644644 30.974 > 49 58 P 0.50000000000000 0.00000000000000 0.77012987644644 30.974 > 49 59 P 0.00000000000000 0.50000000000000 0.77012987644644 30.974 > 49 60 P 0.50000000000000 0.50000000000000 0.77012987644644 30.974 > 49 61 P 0.00000000000000 0.00000000000000 0.22987012355356 30.974 > 61 62 P 0.50000000000000 0.00000000000000 0.22987012355356 30.974 > 61 63 P 0.00000000000000 0.50000000000000 0.22987012355356 30.974 > 61 64 P 0.50000000000000 0.50000000000000 0.22987012355356 30.974 > 61 65 P 0.00000000000000 0.00000000000000 0.56320345688689 30.974 > 61 66 P 0.50000000000000 0.00000000000000 0.56320345688689 30.974 > 61 67 P 0.00000000000000 0.50000000000000 0.56320345688689 30.974 > 61 68 P 0.50000000000000 0.50000000000000 0.56320345688689 30.974 > 61 69 P 0.00000000000000 0.00000000000000 0.89653679022022 30.974 > 61 70 P 0.50000000000000 0.00000000000000 0.89653679022022 30.974 > 61 71 P 0.00000000000000 0.50000000000000 0.89653679022022 30.974 > 61 72 P 0.50000000000000 0.50000000000000 0.89653679022022 30.974 > 61 73 Sr 0.17936945304051 0.00000000000000 0.16666666666667 87.620 > 73 74 Sr 0.67936945304051 0.00000000000000 0.16666666666667 87.620 > 73 75 Sr 0.17936945304051 0.50000000000000 0.16666666666667 87.620 > 73 76 Sr 0.67936945304051 0.50000000000000 0.16666666666667 87.620 > 73 77 Sr 0.17936945304051 0.00000000000000 0.50000000000000 87.620 > 73 78 Sr 0.67936945304051 0.00000000000000 0.50000000000000 87.620 > 73 79 Sr 0.17936945304051 0.50000000000000 0.50000000000000 87.620 > 73 80 Sr 0.67936945304051 0.50000000000000 0.50000000000000 87.620 > 73 81 Sr 0.17936945304051 0.00000000000000 0.83333333333333 87.620 > 73 82 Sr 0.67936945304051 0.00000000000000 0.83333333333333 87.620 > 73 83 Sr 0.17936945304051 0.50000000000000 0.83333333333333 87.620 > 73 84 Sr 0.67936945304051 0.50000000000000 0.83333333333333 87.620 > 73 85 Sr 0.32063054695949 0.32063054695949 0.16666666666667 87.620 > 85 86 Sr 0.82063054695949 0.32063054695949 0.16666666666667 87.620 > 85 87 Sr 0.32063054695949 0.82063054695949 0.16666666666667 87.620 > 85 88 Sr 0.82063054695949 0.82063054695949 0.16666666666667 87.620 > 85 89 Sr 0.32063054695949 0.32063054695949 0.50000000000000 87.620 > 85 90 Sr 0.82063054695949 0.32063054695949 0.50000000000000 87.620 > 85 91 Sr 0.32063054695949 0.82063054695949 0.50000000000000 87.620 > 85 92 Sr 0.82063054695949 0.82063054695949 0.50000000000000 87.620 > 85 93 Sr 0.32063054695949 0.32063054695949 0.83333333333333 87.620 > 85 94 Sr 0.82063054695949 0.32063054695949 0.83333333333333 87.620 > 85 95 Sr 0.32063054695949 0.82063054695949 0.83333333333333 87.620 > 85 96 Sr 0.82063054695949 0.82063054695949 0.83333333333333 87.620 > 85 97 Sr 0.00000000000000 0.17936945304051 0.16666666666667 87.620 > 97 98 Sr 0.50000000000000 0.17936945304051 0.16666666666667 87.620 > 97 99 Sr 0.00000000000000 0.67936945304051 0.16666666666667 87.620 > 97 100 Sr 0.50000000000000 0.67936945304051 0.16666666666667 87.620 > 97 101 Sr 0.00000000000000 0.17936945304051 0.50000000000000 87.620 > 97 102 Sr 0.50000000000000 0.17936945304051 0.50000000000000 87.620 > 97 103 Sr 0.00000000000000 0.67936945304051 0.50000000000000 87.620 > 97 104 Sr 0.50000000000000 0.67936945304051 0.50000000000000 87.620 > 97 105 Sr 0.00000000000000 0.17936945304051 0.83333333333333 87.620 > 97 106 Sr 0.50000000000000 0.17936945304051 0.83333333333333 87.620 > 97 107 Sr 0.00000000000000 0.67936945304051 0.83333333333333 87.620 > 97 108 Sr 0.50000000000000 0.67936945304051 0.83333333333333 87.620 > 97 109 Sr 0.34678778925434 0.00000000000000 0.00000000000000 87.620 > 109 110 Sr 0.84678778925434 0.00000000000000 0.00000000000000 87.620 > 109 111 Sr 0.34678778925434 0.50000000000000 0.00000000000000 87.620 > 109 112 Sr 0.84678778925434 0.50000000000000 0.00000000000000 87.620 > 109 113 Sr 0.34678778925434 0.00000000000000 0.33333333333333 87.620 > 109 114 Sr 0.84678778925434 0.00000000000000 0.33333333333333 87.620 > 109 115 Sr 0.34678778925434 0.50000000000000 0.33333333333333 87.620 > 109 116 Sr 0.84678778925434 0.50000000000000 0.33333333333333 87.620 > 109 117 Sr 0.34678778925434 0.00000000000000 0.66666666666667 87.620 > 109 118 Sr 0.84678778925434 0.00000000000000 0.66666666666667 87.620 > 109 119 Sr 0.34678778925434 0.50000000000000 0.66666666666667 87.620 > 109 120 Sr 0.84678778925434 0.50000000000000 0.66666666666667 87.620 > 109 121 Sr 0.15321221074566 0.15321221074566 0.00000000000000 87.620 > 121 122 Sr 0.65321221074566 0.15321221074566 0.00000000000000 87.620 > 121 123 Sr 0.15321221074566 0.65321221074566 0.00000000000000 87.620 > 121 124 Sr 0.65321221074566 0.65321221074566 0.00000000000000 87.620 > 121 125 Sr 0.15321221074566 0.15321221074566 0.33333333333333 87.620 > 121 126 Sr 0.65321221074566 0.15321221074566 0.33333333333333 87.620 > 121 127 Sr 0.15321221074566 0.65321221074566 0.33333333333333 87.620 > 121 128 Sr 0.65321221074566 0.65321221074566 0.33333333333333 87.620 > 121 129 Sr 0.15321221074566 0.15321221074566 0.66666666666667 87.620 > 121 130 Sr 0.65321221074566 0.15321221074566 0.66666666666667 87.620 > 121 131 Sr 0.15321221074566 0.65321221074566 0.66666666666667 87.620 > 121 132 Sr 0.65321221074566 0.65321221074566 0.66666666666667 87.620 > 121 133 Sr 0.00000000000000 0.34678778925434 0.00000000000000 87.620 > 133 134 Sr 0.50000000000000 0.34678778925434 0.00000000000000 87.620 > 133 135 Sr 0.00000000000000 0.84678778925434 0.00000000000000 87.620 > 133 136 Sr 0.50000000000000 0.84678778925434 0.00000000000000 87.620 > 133 137 Sr 0.00000000000000 0.34678778925434 0.33333333333333 87.620 > 133 138 Sr 0.50000000000000 0.34678778925434 0.33333333333333 87.620 > 133 139 Sr 0.00000000000000 0.84678778925434 0.33333333333333 87.620 > 133 140 Sr 0.50000000000000 0.84678778925434 0.33333333333333 87.620 > 133 141 Sr 0.00000000000000 0.34678778925434 0.66666666666667 87.620 > 133 142 Sr 0.50000000000000 0.34678778925434 0.66666666666667 87.620 > 133 143 Sr 0.00000000000000 0.84678778925434 0.66666666666667 87.620 > 133 144 Sr 0.50000000000000 0.84678778925434 0.66666666666667 87.620 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5848764 -0.0000000 0.0000000 0.0000000 6.5848764 0.0000000 0.0000000 0.0000000 10.1331770 -------------------------- Born effective charges -------------------------- 1 P -2.0721873 0.0436038 0.0000000 -0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 2 P -2.0721873 0.0436038 0.0000000 -0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 3 P -2.0721873 -0.0436038 0.0000000 0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 4 P -2.0721873 -0.0436038 0.0000000 0.0436038 -2.0721873 0.0000000 0.0000000 0.0000000 -2.1087428 5 P -2.0778847 -0.0000000 0.0000000 0.0000000 -2.0778847 0.0000000 0.0000000 0.0000000 -2.0542716 6 P -2.0778847 -0.0000000 0.0000000 0.0000000 -2.0778847 0.0000000 0.0000000 0.0000000 -2.0542716 7 Sr 2.0701025 0.0000000 0.0000000 0.0000000 2.1975745 0.0000000 0.0000000 0.0000000 2.3785050 8 Sr 2.1657065 -0.0551970 0.0000000 -0.0551970 2.1019705 0.0000000 0.0000000 0.0000000 2.3785050 9 Sr 2.1657065 0.0551970 0.0000000 0.0551970 2.1019705 0.0000000 0.0000000 0.0000000 2.3785050 10 Sr 2.1119774 -0.0000000 0.0000000 0.0000000 1.9166914 0.0000000 0.0000000 0.0000000 1.8026664 11 Sr 1.9655129 0.0845613 0.0000000 0.0845613 2.0631559 0.0000000 0.0000000 0.0000000 1.8026664 12 Sr 1.9655129 -0.0845613 0.0000000 -0.0845613 2.0631559 0.0000000 0.0000000 0.0000000 1.8026664 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000028 (xxx) -0.00000028 (xxx) -0.00000028 (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: 0.60, Number of G-points: 295, Lambda: 0.17 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 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 3.122 ( 0.000 -0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( -0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.232 ( -0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.379 ( -0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.599 ( -0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 -0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.852 ( -0.000 0.000 0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.010 ( -0.000 0.000 0.000) 0.000 6.360 ( -0.000 0.000 0.000) 0.000 6.360 ( -0.000 0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 10.371 ( 0.000 0.000 0.000) 0.000 10.539 ( 0.000 0.000 0.000) 0.000 12.369 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 23.200 13.394 0.000) 26.789 0.615 ( 25.668 14.819 0.000) 29.638 0.989 ( 41.002 23.673 0.000) 47.345 3.023 ( -9.450 -5.456 0.000) 10.912 3.108 ( -4.041 -2.333 0.000) 4.666 3.129 ( -0.496 -0.286 0.000) 0.573 3.183 ( -5.717 -3.301 0.000) 6.602 3.205 ( -2.201 -1.271 0.000) 2.542 3.294 ( -8.748 -5.050 0.000) 10.101 3.308 ( 5.926 3.421 0.000) 6.842 3.346 ( -1.790 -1.034 0.000) 2.067 3.519 ( -3.398 -1.962 0.000) 3.923 3.569 ( -1.905 -1.100 0.000) 2.199 3.794 ( -4.034 -2.329 0.000) 4.658 3.846 ( -1.084 -0.626 0.000) 1.251 4.252 ( -0.733 -0.423 0.000) 0.847 4.291 ( 2.859 1.650 0.000) 3.301 4.660 ( -8.543 -4.932 0.000) 9.864 4.662 ( -2.247 -1.297 0.000) 2.594 4.755 ( 2.208 1.275 0.000) 2.550 4.852 ( -0.037 -0.021 0.000) 0.042 4.884 ( 1.919 1.108 0.000) 2.215 5.201 ( -2.187 -1.263 0.000) 2.526 5.667 ( -2.847 -1.644 0.000) 3.287 5.675 ( -2.119 -1.223 0.000) 2.447 6.016 ( 0.242 0.140 0.000) 0.279 6.039 ( 1.863 1.075 0.000) 2.151 6.362 ( 0.268 0.155 0.000) 0.310 6.510 ( 1.347 0.777 0.000) 1.555 6.613 ( 1.899 1.096 0.000) 2.192 6.828 ( 2.560 1.478 0.000) 2.956 6.883 ( 5.225 3.017 0.000) 6.033 8.023 ( -3.107 -1.794 0.000) 3.587 10.379 ( 0.699 0.404 0.000) 0.807 10.531 ( -0.659 -0.381 0.000) 0.761 12.369 ( 0.026 0.015 0.000) 0.030 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 24.104 13.916 0.000) 27.833 1.215 ( 24.638 14.225 0.000) 28.449 1.931 ( 37.507 21.654 0.000) 43.309 2.720 ( -15.598 -9.006 0.000) 18.011 2.755 ( -20.672 -11.935 0.000) 23.871 2.898 ( -17.151 -9.902 0.000) 19.804 3.094 ( -2.793 -1.613 0.000) 3.225 3.175 ( 0.344 0.198 0.000) 0.397 3.216 ( 0.691 0.399 0.000) 0.798 3.339 ( 0.271 0.156 0.000) 0.313 3.490 ( 0.278 0.160 0.000) 0.321 3.494 ( 9.419 5.438 0.000) 10.877 3.538 ( -0.456 -0.263 0.000) 0.526 3.690 ( -4.238 -2.447 0.000) 4.894 3.816 ( -1.547 -0.893 0.000) 1.786 4.182 ( -5.602 -3.234 0.000) 6.469 4.324 ( -19.134 -11.047 0.000) 22.094 4.373 ( 3.639 2.101 0.000) 4.201 4.618 ( -1.246 -0.719 0.000) 1.439 4.835 ( 3.849 2.222 0.000) 4.444 4.846 ( -0.441 -0.255 0.000) 0.510 4.903 ( -0.845 -0.488 0.000) 0.975 5.134 ( -2.796 -1.614 0.000) 3.228 5.606 ( -1.950 -1.126 0.000) 2.252 5.653 ( 0.658 0.380 0.000) 0.759 6.011 ( -0.693 -0.400 0.000) 0.800 6.076 ( 1.079 0.623 0.000) 1.246 6.373 ( 0.608 0.351 0.000) 0.702 6.523 ( -0.179 -0.103 0.000) 0.206 6.641 ( 0.529 0.305 0.000) 0.611 6.877 ( 1.567 0.905 0.000) 1.809 7.110 ( 12.471 7.200 0.000) 14.400 7.911 ( -6.354 -3.669 0.000) 7.337 10.402 ( 1.119 0.646 0.000) 1.292 10.510 ( -1.075 -0.620 0.000) 1.241 12.370 ( 0.033 0.019 0.000) 0.039 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 24.126 13.929 0.000) 27.858 1.778 ( 22.356 12.907 0.000) 25.814 2.229 ( -20.371 -11.761 0.000) 23.522 2.299 ( -19.418 -11.211 0.000) 22.422 2.488 ( -10.065 -5.811 0.000) 11.622 2.804 ( 27.640 15.958 0.000) 31.916 3.036 ( -1.465 -0.846 0.000) 1.691 3.192 ( 0.609 0.352 0.000) 0.703 3.218 ( -1.966 -1.135 0.000) 2.270 3.331 ( -1.753 -1.012 0.000) 2.024 3.502 ( -0.127 -0.073 0.000) 0.146 3.532 ( -1.752 -1.012 0.000) 2.023 3.617 ( 0.140 0.081 0.000) 0.162 3.740 ( 10.921 6.305 0.000) 12.610 3.778 ( -2.111 -1.219 0.000) 2.438 3.829 ( -17.681 -10.208 0.000) 20.416 3.993 ( -9.774 -5.643 0.000) 11.287 4.445 ( 1.944 1.123 0.000) 2.245 4.598 ( -0.571 -0.330 0.000) 0.659 4.836 ( -0.301 -0.174 0.000) 0.348 4.860 ( -1.720 -0.993 0.000) 1.986 4.908 ( 1.797 1.037 0.000) 2.075 5.091 ( -0.802 -0.463 0.000) 0.926 5.577 ( -0.550 -0.317 0.000) 0.635 5.688 ( 1.391 0.803 0.000) 1.606 5.990 ( -0.738 -0.426 0.000) 0.852 6.091 ( 0.249 0.144 0.000) 0.288 6.386 ( 0.372 0.215 0.000) 0.430 6.512 ( -0.415 -0.239 0.000) 0.479 6.647 ( 0.090 0.052 0.000) 0.103 6.902 ( 0.530 0.306 0.000) 0.612 7.409 ( 11.241 6.490 0.000) 12.980 7.727 ( -8.474 -4.892 0.000) 9.785 10.428 ( 0.875 0.505 0.000) 1.010 10.484 ( -0.857 -0.495 0.000) 0.990 12.371 ( 0.015 0.009 0.000) 0.017 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 12.239 21.199 0.000) 24.478 1.057 ( 14.436 25.004 0.000) 28.872 1.708 ( 23.235 40.244 0.000) 46.469 2.908 ( -5.380 -9.318 0.000) 10.759 2.913 ( -10.891 -18.864 0.000) 21.783 2.928 ( -5.991 -10.377 0.000) 11.982 2.945 ( -10.049 -17.406 0.000) 20.099 3.238 ( 0.143 0.248 0.000) 0.287 3.325 ( 3.285 5.690 0.000) 6.571 3.347 ( 0.652 1.130 0.000) 1.305 3.376 ( 3.321 5.751 0.000) 6.641 3.444 ( -1.278 -2.214 0.000) 2.556 3.564 ( -0.178 -0.308 0.000) 0.356 3.762 ( -1.831 -3.172 0.000) 3.663 3.780 ( -1.563 -2.708 0.000) 3.127 4.214 ( -2.346 -4.064 0.000) 4.693 4.350 ( 2.151 3.726 0.000) 4.302 4.596 ( -4.360 -7.552 0.000) 8.720 4.627 ( -0.929 -1.610 0.000) 1.859 4.653 ( -3.253 -5.635 0.000) 6.507 4.846 ( -0.330 -0.571 0.000) 0.659 4.909 ( 0.250 0.433 0.000) 0.500 5.154 ( -1.727 -2.992 0.000) 3.455 5.597 ( -2.204 -3.817 0.000) 4.407 5.674 ( 0.667 1.156 0.000) 1.335 6.012 ( -0.382 -0.663 0.000) 0.765 6.070 ( 0.858 1.485 0.000) 1.715 6.375 ( 0.654 1.132 0.000) 1.307 6.529 ( 0.086 0.149 0.000) 0.172 6.633 ( 0.567 0.982 0.000) 1.134 6.940 ( 4.475 7.752 0.000) 8.951 6.969 ( 3.731 6.462 0.000) 7.462 7.946 ( -3.267 -5.659 0.000) 6.534 10.395 ( 0.606 1.050 0.000) 1.212 10.516 ( -0.578 -1.001 0.000) 1.156 12.370 ( 0.020 0.035 0.000) 0.040 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 20.345 14.059 0.000) 24.730 1.585 ( 17.732 20.523 0.000) 27.122 2.382 ( -6.447 -4.781 0.000) 8.026 2.480 ( -4.907 -12.708 0.000) 13.623 2.557 ( -19.234 -6.591 0.000) 20.332 2.665 ( 8.903 12.910 0.000) 15.682 2.833 ( 5.761 -16.168 0.000) 17.163 3.255 ( -0.362 2.252 0.000) 2.281 3.365 ( -1.422 2.420 0.000) 2.807 3.375 ( -5.375 11.744 0.000) 12.916 3.443 ( 3.383 -2.227 0.000) 4.050 3.565 ( -0.350 1.418 0.000) 1.461 3.584 ( 11.994 3.357 0.000) 12.455 3.664 ( -4.674 -0.855 0.000) 4.752 3.754 ( 1.020 -3.997 0.000) 4.125 4.071 ( -6.627 -7.600 0.000) 10.083 4.193 ( -27.938 -2.736 0.000) 28.072 4.430 ( 2.331 3.291 0.000) 4.033 4.601 ( -0.662 -1.008 0.000) 1.206 4.672 ( 12.501 -17.362 0.000) 21.394 4.833 ( -0.151 -0.796 0.000) 0.811 4.884 ( -1.970 -1.546 0.000) 2.505 5.100 ( -1.208 -1.523 0.000) 1.943 5.537 ( 0.047 -3.781 0.000) 3.782 5.723 ( 0.741 4.914 0.000) 4.970 5.988 ( -0.724 -1.924 0.000) 2.055 6.092 ( 0.293 0.711 0.000) 0.769 6.405 ( 0.293 2.593 0.000) 2.610 6.521 ( -0.621 -0.229 0.000) 0.662 6.645 ( 0.204 0.142 0.000) 0.249 7.010 ( -4.513 11.162 0.000) 12.040 7.229 ( 14.489 4.080 0.000) 15.053 7.790 ( -6.230 -8.014 0.000) 10.151 10.420 ( 0.862 1.046 0.000) 1.355 10.492 ( -0.840 -1.015 0.000) 1.318 12.370 ( 0.018 0.025 0.000) 0.031 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 2.264 -3.922 0.000) 4.528 1.934 ( 2.164 -3.749 0.000) 4.328 2.050 ( -3.119 5.403 0.000) 6.238 2.150 ( -2.724 4.718 0.000) 5.448 2.295 ( 6.002 -10.396 0.000) 12.004 2.800 ( 8.788 -15.221 0.000) 17.575 3.167 ( -4.965 8.599 0.000) 9.930 3.266 ( -4.451 7.710 0.000) 8.902 3.332 ( -0.874 1.514 0.000) 1.748 3.388 ( -6.819 11.810 0.000) 13.637 3.495 ( 0.400 -0.692 0.000) 0.799 3.520 ( -1.941 3.363 0.000) 3.883 3.657 ( -0.625 1.082 0.000) 1.249 3.742 ( 1.563 -2.706 0.000) 3.125 3.753 ( -3.817 6.611 0.000) 7.634 3.836 ( 1.526 -2.643 0.000) 3.052 3.845 ( 1.772 -3.069 0.000) 3.543 4.476 ( -0.998 1.729 0.000) 1.997 4.585 ( 0.522 -0.904 0.000) 1.044 4.697 ( 11.469 -19.866 0.000) 22.939 4.830 ( 0.166 -0.288 0.000) 0.332 4.846 ( 0.170 -0.295 0.000) 0.340 5.082 ( 0.229 -0.397 0.000) 0.458 5.519 ( 1.940 -3.361 0.000) 3.881 5.764 ( -2.695 4.668 0.000) 5.391 5.965 ( 1.095 -1.897 0.000) 2.191 6.097 ( -0.206 0.357 0.000) 0.412 6.424 ( -1.624 2.813 0.000) 3.248 6.511 ( -0.023 0.040 0.000) 0.046 6.647 ( 0.052 -0.090 0.000) 0.104 7.026 ( -6.139 10.633 0.000) 12.278 7.465 ( 1.711 -2.963 0.000) 3.421 7.612 ( 2.375 -4.114 0.000) 4.750 10.438 ( -0.239 0.414 0.000) 0.478 10.474 ( 0.233 -0.404 0.000) 0.467 12.371 ( -0.005 0.008 0.000) 0.010 ======================= Grid point 17 (8/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 9.681 16.769 0.000) 19.363 2.022 ( 12.214 21.155 0.000) 24.428 2.072 ( -8.787 -15.219 0.000) 17.574 2.113 ( -8.430 -14.602 0.000) 16.861 2.443 ( -6.634 -11.490 0.000) 13.267 2.481 ( -5.933 -10.275 0.000) 11.865 3.236 ( 12.136 21.020 0.000) 24.271 3.288 ( 0.575 0.996 0.000) 1.150 3.388 ( -0.807 -1.398 0.000) 1.614 3.472 ( 4.058 7.029 0.000) 8.116 3.615 ( 4.217 7.303 0.000) 8.433 3.616 ( -2.220 -3.845 0.000) 4.440 3.627 ( 3.297 5.711 0.000) 6.595 3.642 ( 3.627 6.283 0.000) 7.255 3.709 ( 1.421 2.462 0.000) 2.843 3.875 ( -6.423 -11.125 0.000) 12.846 4.129 ( -7.848 -13.593 0.000) 15.695 4.227 ( -7.941 -13.755 0.000) 15.883 4.500 ( 1.820 3.153 0.000) 3.640 4.570 ( -1.155 -2.000 0.000) 2.309 4.825 ( 0.091 0.158 0.000) 0.182 4.846 ( -0.954 -1.652 0.000) 1.908 5.077 ( -0.323 -0.559 0.000) 0.645 5.480 ( -0.855 -1.480 0.000) 1.709 5.827 ( 2.640 4.572 0.000) 5.280 5.933 ( -1.808 -3.131 0.000) 3.616 6.101 ( 0.133 0.231 0.000) 0.267 6.463 ( 1.461 2.530 0.000) 2.921 6.510 ( -0.520 -0.901 0.000) 1.040 6.645 ( -0.065 -0.112 0.000) 0.129 7.259 ( 3.775 6.539 0.000) 7.550 7.298 ( 4.431 7.674 0.000) 8.861 7.588 ( -6.347 -10.993 0.000) 12.694 10.443 ( 0.628 1.087 0.000) 1.255 10.470 ( -0.620 -1.074 0.000) 1.241 12.371 ( 0.007 0.012 0.000) 0.013 ======================= Grid point 55 (9/40) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 -0.000 30.438) 30.438 0.643 ( 0.000 -0.000 30.438) 30.438 0.976 ( 0.000 -0.000 45.861) 45.861 3.085 ( 0.000 0.000 -2.384) 2.384 3.096 ( 0.000 0.000 -3.953) 3.953 3.096 ( 0.000 0.000 -3.953) 3.953 3.170 ( -0.000 0.000 -5.088) 5.088 3.170 ( -0.000 0.000 -5.088) 5.088 3.255 ( 0.000 -0.000 1.818) 1.818 3.388 ( 0.000 -0.000 -0.382) 0.382 3.388 ( -0.000 0.000 -0.382) 0.382 3.589 ( -0.000 0.000 -1.057) 1.057 3.589 ( -0.000 0.000 -1.057) 1.057 3.742 ( -0.000 0.000 -7.464) 7.464 3.742 ( 0.000 0.000 -7.464) 7.464 4.287 ( 0.000 -0.000 0.378) 0.378 4.367 ( -0.000 0.000 7.826) 7.826 4.675 ( -0.000 -0.000 -3.831) 3.831 4.696 ( 0.000 0.000 -5.528) 5.528 4.928 ( 0.000 -0.000 4.935) 4.935 5.023 ( -0.000 0.000 14.498) 14.498 5.023 ( -0.000 0.000 14.498) 14.498 5.809 ( 0.000 0.000 8.802) 8.802 5.809 ( -0.000 -0.000 8.802) 8.802 6.105 ( -0.000 0.000 8.512) 8.512 6.105 ( -0.000 0.000 8.512) 8.512 6.353 ( 0.000 0.000 -0.626) 0.626 6.353 ( 0.000 0.000 -0.626) 0.626 6.375 ( 0.000 0.000 -0.101) 0.101 6.591 ( 0.000 0.000 0.677) 0.677 6.591 ( 0.000 0.000 0.677) 0.677 6.835 ( 0.000 -0.000 0.086) 0.086 6.835 ( 0.000 -0.000 0.086) 0.086 10.459 ( 0.000 0.000 7.985) 7.985 10.628 ( 0.000 0.000 8.011) 8.011 12.425 ( 0.000 -0.000 5.098) 5.098 ======================= Grid point 56 (10/40) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 14.521 8.384 18.557) 25.010 0.838 ( 14.677 8.474 22.927) 28.511 1.448 ( 29.599 17.089 32.797) 47.368 2.959 ( -8.143 -4.702 -4.968) 10.635 3.056 ( -3.150 -1.819 -3.910) 5.340 3.108 ( -4.303 -2.485 -2.675) 5.643 3.139 ( -1.713 -0.989 -2.882) 3.495 3.177 ( -3.192 -1.843 -4.578) 5.878 3.211 ( -0.337 -0.194 -2.475) 2.505 3.323 ( -8.677 -5.010 1.791) 10.178 3.408 ( 2.573 1.486 0.977) 3.128 3.488 ( -3.438 -1.985 -2.831) 4.876 3.573 ( -0.704 -0.406 0.522) 0.966 3.671 ( -4.745 -2.740 -9.742) 11.177 3.731 ( -0.107 -0.062 -6.629) 6.631 4.287 ( -1.014 -0.585 0.560) 1.298 4.422 ( 3.681 2.125 9.833) 10.712 4.621 ( -6.642 -3.835 -3.053) 8.255 4.690 ( 1.255 0.725 -5.061) 5.264 4.859 ( -3.868 -2.233 9.572) 10.563 5.025 ( 0.116 0.067 14.385) 14.386 5.041 ( 0.827 0.477 12.931) 12.966 5.647 ( -18.288 -10.559 25.245) 32.912 5.772 ( -2.539 -1.466 9.341) 9.790 5.780 ( -1.855 -1.071 9.425) 9.665 6.110 ( 0.171 0.099 8.361) 8.364 6.134 ( 1.844 1.065 8.397) 8.663 6.355 ( 0.218 0.126 -0.681) 0.726 6.505 ( 1.120 0.647 -0.534) 1.399 6.615 ( 1.623 0.937 0.215) 1.886 6.821 ( 2.882 1.664 -0.730) 3.407 6.874 ( 3.997 2.308 -0.783) 4.681 7.341 ( 21.885 12.635 -32.108) 40.860 10.468 ( 0.671 0.387 7.954) 7.992 10.617 ( -0.822 -0.475 7.932) 7.989 12.425 ( -0.022 -0.013 5.074) 5.074 ======================= Grid point 57 (11/40) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 22.319 12.886 4.043) 26.087 1.265 ( 20.311 11.727 13.980) 27.304 2.196 ( 31.340 18.094 21.520) 42.104 2.681 ( -14.947 -8.630 -3.238) 17.561 2.767 ( -19.065 -11.007 0.960) 22.035 2.894 ( -15.347 -8.860 -0.200) 17.722 3.031 ( -1.701 -0.982 -5.488) 5.829 3.125 ( -1.888 -1.090 -2.966) 3.681 3.205 ( -0.459 -0.265 -1.655) 1.738 3.231 ( 1.755 1.013 -7.441) 7.712 3.445 ( -0.067 -0.039 -3.665) 3.666 3.472 ( -0.616 -0.356 -4.695) 4.748 3.571 ( -2.548 -1.471 -9.318) 9.772 3.636 ( 6.238 3.601 6.100) 9.439 3.735 ( 0.397 0.229 -3.031) 3.065 4.194 ( -8.028 -4.635 -0.869) 9.311 4.350 ( -14.516 -8.381 2.959) 17.021 4.511 ( 3.426 1.978 11.320) 11.991 4.750 ( 3.065 1.770 -5.012) 6.136 4.802 ( -0.964 -0.557 11.893) 11.945 5.026 ( -0.054 -0.031 14.067) 14.067 5.034 ( -1.679 -0.970 11.694) 11.854 5.373 ( -7.141 -4.123 18.637) 20.380 5.716 ( -1.852 -1.070 9.803) 10.033 5.760 ( 0.541 0.312 9.724) 9.744 6.105 ( -0.644 -0.372 8.402) 8.435 6.172 ( 1.189 0.686 8.452) 8.563 6.365 ( 0.523 0.302 -0.841) 1.035 6.514 ( -0.275 -0.159 -0.939) 0.991 6.641 ( 0.501 0.289 -0.054) 0.581 6.870 ( 1.425 0.822 -0.496) 1.718 7.058 ( 10.383 5.995 -4.608) 12.844 7.599 ( 2.616 1.511 -23.167) 23.363 10.489 ( 1.074 0.620 7.877) 7.974 10.594 ( -1.092 -0.630 7.721) 7.823 12.425 ( 0.029 0.017 5.010) 5.011 ======================= Grid point 58 (12/40) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 21.574 12.456 0.544) 24.918 1.774 ( 21.679 12.516 6.622) 25.894 2.254 ( -18.794 -10.851 -0.042) 21.702 2.298 ( -19.543 -11.283 2.374) 22.691 2.520 ( -10.098 -5.830 2.871) 12.009 2.920 ( 20.656 11.926 8.816) 25.429 3.012 ( 0.530 0.306 -3.259) 3.316 3.102 ( -0.378 -0.218 -4.642) 4.663 3.205 ( 2.434 1.405 -0.878) 2.945 3.287 ( 1.522 0.879 -6.249) 6.491 3.426 ( -1.683 -0.972 -8.186) 8.413 3.450 ( -0.084 -0.049 -5.834) 5.835 3.544 ( 0.418 0.242 -6.483) 6.501 3.724 ( -1.831 -1.057 -0.433) 2.158 3.784 ( -9.018 -5.206 3.863) 11.106 3.877 ( -0.252 -0.145 4.404) 4.414 4.083 ( -8.798 -5.079 6.257) 11.931 4.575 ( 1.656 0.956 10.796) 10.965 4.788 ( -0.083 -0.048 14.365) 14.365 4.810 ( 1.203 0.694 -5.292) 5.471 4.983 ( -1.712 -0.989 11.404) 11.574 5.026 ( 0.039 0.023 13.388) 13.388 5.265 ( -2.212 -1.277 14.073) 14.303 5.688 ( -0.549 -0.317 9.908) 9.928 5.791 ( 1.236 0.714 9.369) 9.478 6.085 ( -0.690 -0.398 8.560) 8.597 6.189 ( 0.327 0.189 8.642) 8.650 6.376 ( 0.317 0.183 -0.998) 1.064 6.503 ( -0.405 -0.234 -1.028) 1.129 6.647 ( 0.083 0.048 -0.100) 0.138 6.892 ( 0.453 0.261 -0.716) 0.886 7.301 ( 8.500 4.908 -9.506) 13.664 7.560 ( -4.206 -2.429 -13.873) 14.698 10.514 ( 0.838 0.484 7.791) 7.851 10.569 ( -0.828 -0.478 7.683) 7.742 12.425 ( 0.019 0.011 4.995) 4.995 ======================= Grid point 63 (13/40) ======================= q-point: ( 0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 12.682 21.967 6.873) 26.280 1.109 ( 9.808 16.987 16.739) 25.787 2.005 ( 19.064 33.019 23.819) 44.956 2.831 ( -5.545 -9.604 -4.855) 12.106 2.906 ( -5.985 -10.366 -2.205) 12.171 2.932 ( -9.886 -17.124 0.041) 19.773 2.942 ( -8.635 -14.956 -0.152) 17.270 3.156 ( 0.643 1.114 -5.693) 5.836 3.207 ( 1.176 2.036 -6.516) 6.928 3.350 ( -0.917 -1.589 -2.522) 3.119 3.373 ( 0.361 0.625 -0.827) 1.097 3.461 ( 1.110 1.923 -1.428) 2.640 3.552 ( -0.616 -1.066 -6.320) 6.439 3.671 ( 0.258 0.446 -2.178) 2.238 3.705 ( -0.023 -0.040 -2.920) 2.921 4.246 ( -2.321 -4.020 0.658) 4.689 4.488 ( 1.910 3.309 11.142) 11.779 4.576 ( -3.821 -6.618 -1.185) 7.734 4.594 ( -2.564 -4.441 -4.512) 6.830 4.806 ( -1.054 -1.826 11.933) 12.118 5.018 ( -0.422 -0.730 14.353) 14.378 5.049 ( -0.262 -0.453 12.000) 12.012 5.423 ( -5.199 -9.004 20.411) 22.906 5.708 ( -2.059 -3.566 9.857) 10.683 5.780 ( 0.639 1.107 9.627) 9.711 6.106 ( -0.364 -0.630 8.302) 8.334 6.166 ( 0.903 1.565 8.495) 8.685 6.366 ( 0.570 0.987 -0.853) 1.423 6.520 ( 0.043 0.074 -0.909) 0.913 6.632 ( 0.482 0.835 -0.078) 0.968 6.915 ( 3.764 6.519 -2.098) 7.815 6.947 ( 3.089 5.351 -1.923) 6.471 7.569 ( 3.455 5.984 -26.276) 27.169 10.483 ( 0.582 1.008 7.901) 7.986 10.600 ( -0.607 -1.052 7.762) 7.856 12.425 ( 0.013 0.022 5.023) 5.023 ======================= Grid point 64 (14/40) ======================= q-point: ( 0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 17.211 13.061 10.186) 23.886 1.585 ( 17.190 19.835 1.817) 26.310 2.433 ( -14.763 -13.167 3.016) 20.010 2.518 ( -10.629 -13.934 1.675) 17.605 2.554 ( -13.055 -8.296 1.205) 15.515 2.774 ( 14.657 18.555 9.705) 25.560 2.814 ( 6.654 -11.180 -0.704) 13.030 3.189 ( 0.609 3.212 -5.729) 6.596 3.261 ( -2.049 4.724 -6.255) 8.102 3.290 ( -0.952 2.991 -6.495) 7.214 3.412 ( 2.254 -1.828 -4.351) 5.230 3.467 ( -2.585 -0.098 -7.655) 8.080 3.535 ( 0.835 -2.038 -9.627) 9.875 3.715 ( 1.361 2.525 4.630) 5.446 3.758 ( 4.998 3.473 5.011) 7.884 4.094 ( -12.002 -4.836 0.171) 12.941 4.230 ( -18.791 -3.996 4.093) 19.643 4.551 ( 3.734 -1.912 7.566) 8.651 4.634 ( 8.773 -9.417 -0.095) 12.871 4.783 ( -0.277 -1.185 13.634) 13.689 4.999 ( -0.663 -1.516 13.426) 13.528 5.017 ( -1.244 -1.545 12.375) 12.533 5.287 ( -2.910 -3.677 15.079) 15.791 5.650 ( -0.027 -3.627 10.109) 10.740 5.826 ( 0.625 4.670 9.384) 10.501 6.082 ( -0.660 -1.848 8.491) 8.715 6.189 ( 0.365 0.769 8.666) 8.708 6.392 ( 0.235 2.328 -1.192) 2.626 6.510 ( -0.665 -0.372 -1.101) 1.339 6.643 ( 0.249 0.013 -0.241) 0.347 6.980 ( -3.589 9.215 -2.543) 10.211 7.158 ( 11.843 3.477 -6.196) 13.810 7.583 ( -2.238 -3.498 -16.849) 17.353 10.506 ( 0.827 1.007 7.820) 7.928 10.576 ( -0.819 -0.991 7.679) 7.786 12.425 ( 0.022 0.030 4.997) 4.998 ======================= Grid point 65 (15/40) ======================= q-point: ( 0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 1.401 -2.427 4.462) 5.269 1.984 ( 0.518 -0.897 4.198) 4.324 2.066 ( -2.132 3.693 2.310) 4.850 2.136 ( -2.084 3.610 -0.520) 4.201 2.345 ( 5.204 -9.013 4.403) 11.300 2.780 ( 8.435 -14.610 -2.252) 17.019 3.160 ( -3.564 6.173 -1.361) 7.257 3.205 ( -3.121 5.406 -5.731) 8.474 3.282 ( -0.386 0.669 -5.477) 5.531 3.373 ( -3.063 5.306 -2.108) 6.479 3.425 ( 1.027 -1.779 -6.233) 6.563 3.454 ( -2.948 5.107 -6.151) 8.521 3.599 ( 0.877 -1.518 -4.878) 5.183 3.636 ( -3.862 6.689 -1.627) 7.893 3.760 ( -1.722 2.982 6.857) 7.673 3.930 ( 0.486 -0.841 4.744) 4.842 4.005 ( -0.104 0.181 8.570) 8.572 4.577 ( 3.600 -6.235 4.499) 8.490 4.671 ( 4.804 -8.321 2.429) 9.911 4.770 ( 0.957 -1.658 14.598) 14.723 4.974 ( -0.058 0.100 11.715) 11.715 5.002 ( 0.928 -1.607 14.058) 14.180 5.242 ( 0.427 -0.740 12.975) 13.003 5.632 ( 1.846 -3.197 10.112) 10.765 5.865 ( -2.621 4.540 9.120) 10.519 6.061 ( 1.070 -1.853 8.639) 8.901 6.196 ( -0.190 0.329 8.763) 8.772 6.410 ( -1.486 2.574 -1.402) 3.286 6.500 ( 0.088 -0.152 -1.213) 1.225 6.645 ( 0.120 -0.208 -0.262) 0.355 6.994 ( -5.053 8.753 -2.677) 10.456 7.339 ( 1.217 -2.107 -10.786) 11.057 7.489 ( 1.928 -3.340 -10.590) 11.270 10.524 ( -0.232 0.402 7.764) 7.777 10.559 ( 0.226 -0.392 7.694) 7.708 12.426 ( -0.006 0.011 4.996) 4.996 ======================= Grid point 72 (16/40) ======================= q-point: ( 0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 8.708 15.084 8.100) 19.208 2.011 ( 11.289 19.554 -0.407) 22.582 2.128 ( -8.002 -13.859 5.221) 16.833 2.178 ( -6.746 -11.685 5.438) 14.547 2.449 ( -6.769 -11.725 0.220) 13.540 2.456 ( -5.567 -9.643 -2.357) 11.381 3.236 ( 5.931 10.273 -1.881) 12.010 3.239 ( 1.075 1.861 -4.643) 5.116 3.299 ( -0.324 -0.562 -6.770) 6.801 3.393 ( 0.589 1.020 -7.564) 7.656 3.449 ( -1.422 -2.463 -8.113) 8.597 3.472 ( -0.426 -0.738 -12.133) 12.163 3.524 ( 12.278 21.265 0.037) 24.555 3.814 ( 1.632 2.827 7.321) 8.015 3.817 ( 2.779 4.813 6.811) 8.790 3.965 ( -4.865 -8.426 4.118) 10.566 4.157 ( -6.675 -11.562 3.727) 13.861 4.214 ( -6.525 -11.302 0.202) 13.051 4.657 ( 1.999 3.462 12.300) 12.934 4.743 ( -1.511 -2.618 13.656) 13.986 4.978 ( -0.299 -0.519 13.551) 13.564 4.982 ( -0.685 -1.187 12.254) 12.331 5.235 ( -0.725 -1.255 12.647) 12.730 5.595 ( -0.834 -1.445 10.278) 10.413 5.926 ( 2.553 4.422 8.999) 10.347 6.030 ( -1.759 -3.046 8.697) 9.381 6.200 ( 0.141 0.244 8.806) 8.810 6.446 ( 1.391 2.410 -1.639) 3.230 6.495 ( -0.640 -1.109 -1.500) 1.972 6.641 ( -0.075 -0.129 -0.397) 0.424 7.185 ( 2.997 5.190 -6.456) 8.809 7.217 ( 3.583 6.207 -7.095) 10.085 7.460 ( -4.426 -7.666 -10.903) 14.044 10.528 ( 0.605 1.048 7.757) 7.851 10.555 ( -0.598 -1.036 7.698) 7.790 12.426 ( 0.009 0.015 4.997) 4.997 ======================= Grid point 110 (17/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.000 0.000 29.646) 29.646 1.277 ( 0.000 0.000 29.646) 29.646 1.919 ( 0.000 0.000 43.328) 43.328 2.995 ( 0.000 0.000 -5.266) 5.266 2.995 ( 0.000 0.000 -5.266) 5.266 3.048 ( 0.000 0.000 -5.853) 5.853 3.048 ( -0.000 0.000 -5.853) 5.853 3.060 ( 0.000 0.000 0.161) 0.161 3.281 ( -0.000 0.000 -11.111) 11.111 3.281 ( 0.000 0.000 -11.111) 11.111 3.323 ( 0.000 0.000 4.736) 4.736 3.560 ( -0.000 0.000 -0.799) 0.799 3.560 ( -0.000 0.000 -0.799) 0.799 3.628 ( 0.000 0.000 -2.575) 2.575 3.628 ( 0.000 0.000 -2.575) 2.575 4.178 ( 0.000 0.000 -10.098) 10.098 4.367 ( 0.000 -0.000 -8.040) 8.040 4.499 ( -0.000 0.000 -13.460) 13.460 4.735 ( 0.000 0.000 9.137) 9.137 5.179 ( 0.000 0.000 17.631) 17.631 5.383 ( 0.000 0.000 18.185) 18.185 5.383 ( 0.000 0.000 18.185) 18.185 6.036 ( 0.000 0.000 11.257) 11.257 6.036 ( -0.000 0.000 11.257) 11.257 6.325 ( -0.000 0.000 10.539) 10.539 6.325 ( -0.000 0.000 10.539) 10.539 6.335 ( 0.000 0.000 -0.334) 0.334 6.335 ( 0.000 0.000 -0.334) 0.334 6.346 ( 0.000 -0.000 -3.192) 3.192 6.607 ( 0.000 -0.000 0.778) 0.778 6.607 ( 0.000 0.000 0.778) 0.778 6.839 ( 0.000 -0.000 0.288) 0.288 6.839 ( 0.000 0.000 0.288) 0.288 10.674 ( 0.000 0.000 11.341) 11.341 10.841 ( 0.000 0.000 11.148) 11.148 12.563 ( 0.000 -0.000 7.299) 7.299 ======================= Grid point 111 (18/40) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 2.324 1.342 27.790) 27.919 1.378 ( 8.170 4.717 26.938) 28.542 2.190 ( 19.447 11.228 35.916) 42.358 2.854 ( -8.325 -4.807 -4.627) 10.669 2.960 ( -2.814 -1.624 -4.664) 5.684 3.020 ( -2.743 -1.584 -5.044) 5.956 3.036 ( -0.748 -0.432 -6.238) 6.298 3.106 ( -1.672 -0.965 -1.381) 2.373 3.201 ( -5.259 -3.036 -0.730) 6.116 3.289 ( -0.566 -0.327 -12.031) 12.049 3.304 ( -1.338 -0.772 -8.730) 8.865 3.382 ( -12.483 -7.207 -1.894) 14.538 3.511 ( -7.436 -4.293 -4.272) 9.591 3.601 ( 4.275 2.468 2.092) 5.361 3.668 ( 3.889 2.245 0.823) 4.565 4.199 ( -0.173 -0.100 -8.153) 8.156 4.440 ( 3.297 1.904 -7.428) 8.347 4.515 ( 1.657 0.957 -10.914) 11.080 4.731 ( 0.222 0.128 10.689) 10.692 5.147 ( -2.219 -1.281 17.842) 18.025 5.383 ( -0.003 -0.002 18.167) 18.167 5.384 ( -0.161 -0.093 17.907) 17.908 5.993 ( -12.027 -6.944 8.818) 16.451 6.015 ( -2.275 -1.313 11.757) 12.046 6.027 ( -1.512 -0.873 13.158) 13.273 6.322 ( -0.040 -0.023 2.433) 2.433 6.329 ( 0.111 0.064 9.589) 9.590 6.359 ( 1.659 0.958 8.457) 8.671 6.477 ( 0.903 0.521 -2.594) 2.796 6.619 ( 0.853 0.493 0.045) 0.987 6.775 ( 6.643 3.835 -4.835) 9.067 6.859 ( 1.677 0.968 -0.431) 1.984 6.930 ( 9.264 5.348 -8.310) 13.545 10.681 ( 0.609 0.352 11.303) 11.325 10.830 ( -0.877 -0.506 11.204) 11.249 12.562 ( -0.037 -0.021 7.320) 7.320 ======================= Grid point 112 (19/40) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 11.922 6.883 16.654) 21.607 1.645 ( 13.779 7.955 20.819) 26.202 2.591 ( -12.160 -7.020 -2.499) 14.261 2.715 ( 18.296 10.563 21.342) 30.030 2.797 ( -14.933 -8.621 1.892) 17.346 2.880 ( -4.369 -2.522 -1.556) 5.279 2.939 ( -7.253 -4.187 -1.062) 8.442 3.029 ( -1.897 -1.095 -5.028) 5.484 3.090 ( -2.123 -1.225 -6.149) 6.619 3.157 ( -2.485 -1.435 -3.114) 4.234 3.253 ( -2.798 -1.615 -12.712) 13.116 3.304 ( -0.483 -0.279 -11.239) 11.252 3.388 ( -2.268 -1.309 -6.134) 6.669 3.750 ( 5.406 3.121 2.901) 6.883 3.770 ( 6.184 3.570 5.878) 9.249 4.128 ( -5.913 -3.414 -4.798) 8.345 4.382 ( -7.206 -4.160 -1.150) 8.399 4.601 ( 3.975 2.295 -7.931) 9.163 4.773 ( 3.003 1.734 11.890) 12.385 5.103 ( -0.961 -0.555 16.152) 16.190 5.360 ( -2.001 -1.155 17.735) 17.885 5.379 ( -0.390 -0.225 18.087) 18.093 5.723 ( -9.314 -5.377 12.312) 16.348 5.975 ( -1.427 -0.824 13.436) 13.536 6.022 ( 0.637 0.368 13.932) 13.952 6.322 ( -0.272 -0.157 1.684) 1.713 6.330 ( 0.224 0.129 8.586) 8.590 6.397 ( 1.305 0.753 9.930) 10.044 6.474 ( -0.636 -0.367 -3.107) 3.192 6.635 ( 0.380 0.219 -0.604) 0.746 6.862 ( 1.672 0.965 -0.347) 1.961 6.939 ( 5.259 3.036 -6.207) 8.684 7.152 ( 6.926 3.999 -16.884) 18.682 10.701 ( 0.988 0.570 11.216) 11.274 10.804 ( -1.191 -0.688 11.213) 11.297 12.562 ( -0.001 -0.001 7.326) 7.326 ======================= Grid point 113 (20/40) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 16.740 9.665 5.596) 20.123 2.003 ( 14.630 8.447 13.357) 21.536 2.230 ( -15.236 -8.797 -0.359) 17.597 2.415 ( -15.777 -9.109 7.600) 19.740 2.602 ( -8.481 -4.897 4.750) 10.884 2.871 ( -0.613 -0.354 -6.357) 6.396 2.999 ( -0.622 -0.359 -6.941) 6.978 3.046 ( 0.481 0.278 -1.941) 2.019 3.094 ( 0.737 0.425 -9.453) 9.491 3.193 ( -1.699 -0.981 -12.023) 12.182 3.274 ( 6.895 3.981 -0.307) 7.968 3.302 ( 0.439 0.254 -5.855) 5.877 3.426 ( 11.846 6.839 1.839) 13.801 3.777 ( -6.144 -3.547 4.079) 8.183 3.919 ( -6.185 -3.571 7.370) 10.262 3.958 ( 5.694 3.288 2.860) 7.170 4.192 ( -6.950 -4.013 3.562) 8.780 4.665 ( 1.310 0.756 -6.540) 6.713 4.838 ( 1.803 1.041 12.389) 12.563 5.101 ( 0.331 0.191 13.625) 13.630 5.308 ( -1.563 -0.902 18.213) 18.302 5.366 ( -0.603 -0.348 17.155) 17.170 5.566 ( -3.510 -2.027 12.688) 13.319 5.952 ( -0.481 -0.278 13.876) 13.887 6.047 ( 0.917 0.529 13.787) 13.828 6.310 ( -0.477 -0.275 7.869) 7.888 6.338 ( 0.230 0.133 2.595) 2.609 6.418 ( 0.428 0.247 10.181) 10.193 6.459 ( -0.445 -0.257 -3.394) 3.433 6.639 ( 0.039 0.023 -0.723) 0.724 6.884 ( 0.383 0.221 0.190) 0.481 7.057 ( 3.443 1.988 -12.443) 13.063 7.243 ( 1.245 0.719 -14.426) 14.498 10.724 ( 0.776 0.448 11.132) 11.168 10.778 ( -0.834 -0.482 11.183) 11.225 12.562 ( 0.010 0.006 7.314) 7.314 ======================= Grid point 118 (21/40) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 5.950 10.305 19.974) 23.250 1.543 ( 6.375 11.042 23.067) 26.357 2.571 ( 12.940 22.413 26.946) 37.361 2.723 ( -4.682 -8.109 -5.034) 10.631 2.842 ( -4.613 -7.990 -2.858) 9.658 2.925 ( -7.820 -13.545 -0.890) 15.666 2.941 ( -5.808 -10.060 -0.067) 11.616 3.046 ( -0.555 -0.961 -4.018) 4.168 3.093 ( -1.558 -2.698 -3.627) 4.781 3.259 ( -1.244 -2.154 -13.871) 14.092 3.265 ( -2.176 -3.770 -7.447) 8.626 3.322 ( -0.782 -1.354 -8.398) 8.542 3.352 ( -2.226 -3.856 -4.452) 6.296 3.713 ( 3.460 5.993 2.438) 7.337 3.741 ( 3.064 5.307 5.107) 7.977 4.178 ( -1.456 -2.522 -6.450) 7.077 4.471 ( -0.563 -0.976 -5.776) 5.884 4.515 ( -0.722 -1.250 -5.911) 6.084 4.754 ( 1.568 2.716 11.843) 12.251 5.108 ( -1.063 -1.841 17.022) 17.154 5.375 ( -0.648 -1.123 17.552) 17.599 5.378 ( -0.332 -0.574 18.355) 18.367 5.785 ( -6.170 -10.687 11.894) 17.139 5.967 ( -1.615 -2.798 13.461) 13.843 6.038 ( 0.834 1.444 13.615) 13.717 6.306 ( -0.154 -0.266 4.684) 4.694 6.353 ( 0.182 0.315 4.472) 4.486 6.384 ( 1.052 1.822 10.865) 11.067 6.481 ( -0.193 -0.335 -3.044) 3.069 6.627 ( 0.216 0.373 -0.586) 0.728 6.862 ( 2.528 4.378 -2.995) 5.876 6.902 ( 1.691 2.929 -2.063) 3.961 7.098 ( 4.849 8.399 -16.583) 19.210 10.695 ( 0.534 0.925 11.242) 11.293 10.812 ( -0.673 -1.166 11.219) 11.300 12.562 ( -0.006 -0.011 7.328) 7.328 ======================= Grid point 119 (22/40) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 10.977 15.024 9.216) 20.765 1.824 ( 13.024 9.215 17.160) 23.431 2.448 ( -16.412 -6.294 -1.859) 17.676 2.561 ( -13.390 -13.184 4.642) 19.356 2.622 ( -4.625 -14.450 3.176) 15.501 2.744 ( 1.906 -12.609 -2.701) 13.035 3.040 ( 1.227 4.898 -1.938) 5.408 3.063 ( 2.213 3.049 -3.535) 5.166 3.118 ( 2.780 8.781 -2.929) 9.665 3.199 ( 2.752 4.043 -0.385) 4.906 3.226 ( -1.211 0.941 -9.339) 9.464 3.284 ( 0.160 -0.582 -8.073) 8.095 3.341 ( 3.316 -1.770 -6.885) 7.844 3.823 ( 0.522 4.819 4.677) 6.736 3.876 ( 6.265 4.907 5.203) 9.508 4.074 ( -8.363 -1.828 -1.629) 8.714 4.309 ( -11.219 -2.922 2.397) 11.838 4.535 ( 6.833 -9.160 -3.090) 11.838 4.831 ( 2.248 3.999 11.548) 12.425 5.085 ( 0.146 -1.317 14.447) 14.508 5.334 ( -2.090 -1.152 17.888) 18.047 5.363 ( -0.170 -1.300 18.284) 18.331 5.597 ( -4.479 -6.080 12.185) 14.335 5.918 ( -0.069 -3.223 14.144) 14.507 6.082 ( 0.385 4.238 13.724) 14.369 6.300 ( 0.072 -1.236 8.527) 8.616 6.357 ( -0.543 1.499 0.872) 1.817 6.416 ( 0.726 0.939 10.668) 10.734 6.465 ( -0.770 -0.663 -3.169) 3.328 6.632 ( 0.329 -0.386 -0.969) 1.093 6.922 ( -1.194 4.780 -2.537) 5.542 7.000 ( 5.376 2.435 -8.109) 10.029 7.214 ( 2.298 1.363 -15.838) 16.062 10.717 ( 0.767 0.943 11.163) 11.230 10.786 ( -0.848 -1.036 11.181) 11.260 12.562 ( 0.010 0.017 7.318) 7.318 ======================= Grid point 120 (23/40) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( -1.835 3.178 2.685) 4.547 2.060 ( -3.175 5.500 3.832) 7.417 2.195 ( 0.593 -1.027 7.371) 7.466 2.212 ( 1.259 -2.180 10.945) 11.230 2.468 ( 3.926 -6.800 6.989) 10.512 2.703 ( 7.100 -12.298 -4.544) 14.910 3.063 ( -1.999 3.462 -7.803) 8.768 3.088 ( -1.402 2.428 -7.012) 7.551 3.108 ( -0.762 1.319 -8.074) 8.217 3.180 ( 0.060 -0.103 -12.351) 12.352 3.272 ( 1.184 -2.050 -8.112) 8.451 3.305 ( 0.786 -1.361 -8.553) 8.696 3.652 ( -3.195 5.533 6.510) 9.122 3.714 ( -3.575 6.191 7.157) 10.116 3.926 ( -2.065 3.577 7.656) 8.699 4.014 ( -0.223 0.387 3.754) 3.780 4.150 ( -0.482 0.835 5.030) 5.121 4.549 ( 6.551 -11.347 -2.413) 13.322 4.880 ( -1.637 2.836 11.916) 12.358 5.079 ( 1.319 -2.284 13.137) 13.399 5.305 ( -0.308 0.534 18.418) 18.429 5.352 ( 0.509 -0.882 17.622) 17.652 5.523 ( 1.058 -1.833 12.059) 12.243 5.901 ( 1.650 -2.857 14.258) 14.635 6.114 ( -2.429 4.208 13.334) 14.192 6.290 ( 0.913 -1.581 10.818) 10.971 6.362 ( -1.112 1.926 -0.950) 2.418 6.428 ( -0.331 0.573 10.950) 10.970 6.451 ( 0.328 -0.568 -3.606) 3.665 6.632 ( 0.331 -0.574 -1.068) 1.257 6.935 ( -2.525 4.374 -2.470) 5.622 7.076 ( 0.179 -0.310 -12.773) 12.778 7.231 ( 0.992 -1.718 -12.531) 12.687 10.733 ( -0.228 0.394 11.116) 11.126 10.769 ( 0.233 -0.404 11.167) 11.177 12.562 ( -0.006 0.010 7.311) 7.311 ======================= Grid point 127 (24/40) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 9.921 17.184 2.330) 19.979 2.027 ( 6.216 10.766 13.085) 18.049 2.283 ( -6.312 -10.932 9.056) 15.536 2.317 ( -5.005 -8.669 6.656) 12.021 2.396 ( -4.328 -7.497 -2.664) 9.057 2.457 ( -6.586 -11.407 1.762) 13.289 3.096 ( 1.295 2.243 -8.330) 8.723 3.104 ( 1.012 1.752 -9.188) 9.408 3.156 ( -1.067 -1.848 -6.895) 7.218 3.184 ( -0.309 -0.535 -13.611) 13.625 3.246 ( -0.612 -1.061 -7.194) 7.298 3.265 ( -1.002 -1.736 -9.528) 9.736 3.638 ( 11.952 20.702 8.272) 25.295 3.922 ( 0.667 1.155 3.102) 3.377 3.925 ( -0.429 -0.743 2.306) 2.461 4.052 ( 0.668 1.158 6.049) 6.195 4.261 ( -3.625 -6.279 3.853) 8.211 4.274 ( -5.015 -8.685 6.088) 11.732 4.925 ( 2.624 4.545 11.781) 12.897 5.038 ( -1.855 -3.212 13.002) 13.520 5.319 ( -0.129 -0.224 18.315) 18.317 5.336 ( -0.594 -1.029 18.938) 18.976 5.503 ( -1.465 -2.538 11.001) 11.385 5.868 ( -0.770 -1.333 14.481) 14.563 6.171 ( 2.255 3.905 13.097) 13.852 6.261 ( -1.415 -2.451 11.649) 11.988 6.393 ( 1.043 1.806 -2.917) 3.586 6.429 ( 0.172 0.297 7.870) 7.877 6.444 ( -0.733 -1.270 0.445) 1.533 6.624 ( -0.144 -0.250 -1.359) 1.389 7.026 ( 1.365 2.364 -7.750) 8.217 7.038 ( 1.740 3.013 -8.959) 9.611 7.203 ( -1.069 -1.851 -11.782) 11.974 10.738 ( 0.582 1.007 11.129) 11.190 10.764 ( -0.597 -1.034 11.142) 11.206 12.562 ( 0.007 0.012 7.310) 7.310 ======================= Grid point 165 (25/40) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 0.000 0.000 27.163) 27.163 1.880 ( 0.000 0.000 27.163) 27.163 2.783 ( -0.000 0.000 38.157) 38.157 2.863 ( 0.000 0.000 -10.481) 10.481 2.863 ( 0.000 0.000 -10.481) 10.481 2.944 ( 0.000 -0.000 -3.737) 3.737 2.944 ( -0.000 0.000 -3.737) 3.737 2.991 ( -0.000 0.000 -11.518) 11.518 2.991 ( 0.000 0.000 -11.518) 11.518 3.081 ( -0.000 0.000 1.343) 1.343 3.452 ( 0.000 0.000 7.364) 7.364 3.560 ( 0.000 0.000 0.323) 0.323 3.560 ( -0.000 0.000 0.323) 0.323 3.597 ( -0.000 0.000 -0.906) 0.906 3.597 ( -0.000 0.000 -0.906) 0.906 3.921 ( 0.000 -0.000 -13.448) 13.448 4.132 ( 0.000 -0.000 -20.932) 20.932 4.183 ( 0.000 0.000 -7.508) 7.508 4.912 ( 0.000 0.000 6.290) 6.290 5.585 ( 0.000 -0.000 19.441) 19.441 5.741 ( 0.000 0.000 14.947) 14.947 5.741 ( -0.000 0.000 14.947) 14.947 6.173 ( -0.000 0.000 -0.832) 0.832 6.173 ( 0.000 0.000 -0.832) 0.832 6.221 ( 0.000 -0.000 -8.988) 8.988 6.374 ( -0.000 0.000 6.245) 6.245 6.374 ( 0.000 0.000 6.245) 6.245 6.514 ( 0.000 0.000 5.139) 5.139 6.514 ( -0.000 0.000 5.139) 5.139 6.621 ( 0.000 0.000 0.802) 0.802 6.621 ( -0.000 0.000 0.802) 0.802 6.849 ( 0.000 0.000 0.744) 0.744 6.849 ( -0.000 0.000 0.744) 0.744 10.889 ( 0.000 0.000 8.026) 8.026 11.051 ( 0.000 -0.000 7.774) 7.774 12.702 ( 0.000 0.000 5.210) 5.210 ======================= Grid point 166 (26/40) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( -1.110 -0.641 27.253) 27.284 1.939 ( 4.846 2.798 25.697) 26.299 2.767 ( -8.234 -4.754 -4.071) 10.343 2.775 ( 0.505 0.292 1.046) 1.198 2.887 ( -2.656 -1.533 -2.188) 3.767 2.901 ( -1.345 -0.776 -7.986) 8.135 2.956 ( -2.222 -1.283 -10.983) 11.279 2.976 ( -0.287 -0.165 -11.051) 11.056 3.035 ( 9.901 5.716 17.221) 20.671 3.118 ( -0.565 -0.326 -0.548) 0.853 3.267 ( -10.111 -5.837 3.002) 12.054 3.378 ( -12.868 -7.429 0.042) 14.859 3.440 ( -9.131 -5.272 -2.841) 10.920 3.638 ( 6.063 3.500 1.230) 7.108 3.725 ( 7.464 4.309 4.107) 9.547 3.999 ( 1.832 1.058 -9.858) 10.083 4.195 ( 5.853 3.379 -18.813) 19.990 4.289 ( 6.203 3.581 -5.908) 9.285 4.923 ( 1.082 0.625 6.542) 6.660 5.545 ( -3.173 -1.832 18.446) 18.807 5.742 ( 0.003 0.002 14.974) 14.974 5.745 ( 0.056 0.032 15.463) 15.463 6.050 ( -7.573 -4.373 -2.381) 9.063 6.179 ( 0.520 0.300 -0.211) 0.637 6.255 ( 1.970 1.137 3.885) 4.502 6.346 ( -2.046 -1.182 5.868) 6.326 6.386 ( -0.543 -0.313 -1.635) 1.751 6.526 ( 1.049 0.605 5.638) 5.767 6.538 ( 1.738 1.003 5.036) 5.421 6.615 ( -0.382 -0.221 0.054) 0.445 6.671 ( 4.037 2.331 -2.927) 5.504 6.858 ( 0.744 0.429 0.157) 0.873 6.875 ( 1.906 1.101 0.295) 2.221 10.896 ( 0.559 0.322 8.005) 8.031 11.041 ( -0.788 -0.455 7.836) 7.888 12.702 ( -0.004 -0.002 5.233) 5.233 ======================= Grid point 167 (27/40) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 2.198 1.269 21.670) 21.818 2.101 ( 8.507 4.911 21.630) 23.756 2.526 ( -11.587 -6.690 -2.695) 13.649 2.747 ( -3.302 -1.906 -10.121) 10.815 2.820 ( -4.178 -2.412 -1.956) 5.205 2.843 ( -4.992 -2.882 -2.795) 6.406 2.885 ( -3.187 -1.840 -8.711) 9.457 2.963 ( -1.702 -0.983 -9.111) 9.321 3.018 ( -5.679 -3.279 0.840) 6.611 3.057 ( -3.470 -2.003 -6.138) 7.330 3.108 ( -7.992 -4.614 -3.113) 9.740 3.266 ( -5.326 -3.075 -5.600) 8.318 3.345 ( 13.847 7.994 23.137) 28.124 3.803 ( 6.437 3.717 1.800) 7.648 3.881 ( 5.199 3.002 4.218) 7.337 4.009 ( 0.582 0.336 -5.803) 5.842 4.304 ( 1.012 0.584 -7.016) 7.112 4.428 ( 5.661 3.269 -6.891) 9.499 4.973 ( 3.263 1.884 6.649) 7.643 5.447 ( -4.721 -2.726 15.185) 16.134 5.727 ( -1.563 -0.903 14.590) 14.702 5.735 ( -1.213 -0.700 15.578) 15.640 5.871 ( -6.312 -3.644 2.774) 7.799 6.196 ( 0.819 0.473 1.932) 2.151 6.292 ( -1.981 -1.144 4.744) 5.267 6.304 ( 1.101 0.636 10.528) 10.605 6.357 ( -0.656 -0.379 -7.680) 7.717 6.553 ( 0.927 0.535 7.738) 7.812 6.577 ( 1.370 0.791 5.432) 5.658 6.611 ( 0.142 0.082 -1.320) 1.330 6.769 ( 3.166 1.828 -6.987) 7.885 6.884 ( 1.224 0.707 -0.643) 1.553 6.932 ( 2.839 1.639 -3.809) 5.025 10.914 ( 0.922 0.532 7.956) 8.027 11.017 ( -1.159 -0.669 7.931) 8.043 12.702 ( 0.012 0.007 5.270) 5.270 ======================= Grid point 168 (28/40) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 7.065 4.079 10.285) 13.127 2.234 ( -9.277 -5.356 5.490) 12.038 2.340 ( 8.467 4.888 13.475) 16.648 2.593 ( -9.713 -5.608 7.685) 13.596 2.682 ( -2.547 -1.471 -1.873) 3.487 2.734 ( -4.094 -2.364 -5.039) 6.910 2.838 ( -1.072 -0.619 -4.953) 5.105 2.902 ( -1.330 -0.768 -5.732) 5.934 2.957 ( -0.751 -0.434 -6.181) 6.241 2.985 ( -2.227 -1.285 -7.058) 7.512 3.078 ( 2.591 1.496 -10.673) 11.085 3.161 ( -3.794 -2.191 -8.794) 9.825 3.654 ( 10.449 6.033 11.370) 16.579 3.858 ( -2.429 -1.402 3.251) 4.293 3.962 ( 2.003 1.157 -1.168) 2.591 4.088 ( 5.396 3.115 7.242) 9.554 4.244 ( -4.928 -2.845 1.984) 6.026 4.530 ( 2.389 1.380 -6.505) 7.066 5.065 ( 3.484 2.011 8.167) 9.104 5.340 ( -3.568 -2.060 8.754) 9.675 5.658 ( -2.851 -1.646 7.875) 8.535 5.698 ( -1.068 -0.616 17.789) 17.831 5.798 ( -0.709 -0.409 11.089) 11.119 6.214 ( 0.580 0.335 7.336) 7.367 6.254 ( -0.973 -0.562 -2.334) 2.590 6.293 ( -0.810 -0.468 1.565) 1.824 6.379 ( 1.066 0.615 3.247) 3.473 6.572 ( 0.718 0.415 9.860) 9.895 6.598 ( 0.389 0.225 5.733) 5.751 6.613 ( -0.202 -0.117 -1.129) 1.153 6.815 ( 0.929 0.536 -9.877) 9.936 6.905 ( 0.455 0.263 0.726) 0.897 6.992 ( 1.584 0.915 -8.678) 8.869 10.936 ( 0.727 0.420 7.908) 7.953 10.992 ( -0.816 -0.471 7.982) 8.037 12.702 ( 0.011 0.006 5.287) 5.287 ======================= Grid point 173 (29/40) ======================= q-point: ( 0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 0.850 1.472 23.808) 23.869 2.038 ( 3.871 6.705 23.150) 24.410 2.633 ( -4.586 -7.944 -3.338) 9.761 2.720 ( -4.239 -7.342 -8.141) 11.754 2.837 ( -0.493 -0.854 -4.908) 5.006 2.869 ( -2.031 -3.517 -4.919) 6.379 2.925 ( -1.166 -2.019 -9.405) 9.689 2.974 ( -0.394 -0.682 -11.250) 11.277 3.044 ( -3.770 -6.530 -1.496) 7.687 3.072 ( -5.241 -9.078 1.912) 10.656 3.207 ( -4.528 -7.843 -4.562) 10.140 3.254 ( 5.220 9.041 18.300) 21.068 3.281 ( -1.691 -2.928 2.968) 4.499 3.761 ( 4.246 7.354 1.689) 8.658 3.850 ( 3.677 6.369 5.072) 8.933 4.015 ( 0.367 0.635 -8.486) 8.518 4.310 ( 3.520 6.096 -13.116) 14.885 4.369 ( 1.747 3.026 -3.456) 4.914 4.953 ( 1.445 2.502 6.616) 7.220 5.476 ( -2.644 -4.579 16.451) 17.280 5.736 ( -0.655 -1.135 15.496) 15.551 5.742 ( -0.100 -0.174 15.267) 15.269 5.913 ( -4.515 -7.820 0.984) 9.083 6.188 ( 0.251 0.434 1.943) 2.007 6.296 ( -1.636 -2.834 3.884) 5.079 6.303 ( 1.792 3.103 8.934) 9.626 6.370 ( -0.820 -1.421 -5.751) 5.981 6.543 ( 0.447 0.775 6.821) 6.879 6.574 ( 1.261 2.184 5.537) 6.084 6.605 ( -0.292 -0.506 -0.982) 1.142 6.754 ( 2.643 4.578 -6.363) 8.272 6.867 ( 0.314 0.545 -1.165) 1.323 6.919 ( 1.601 2.774 -1.582) 3.572 10.909 ( 0.498 0.862 7.971) 8.033 11.024 ( -0.646 -1.119 7.908) 8.013 12.702 ( 0.005 0.009 5.261) 5.261 ======================= Grid point 174 (30/40) ======================= q-point: ( 0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 3.774 6.365 14.782) 16.530 2.207 ( 7.700 5.123 18.211) 20.425 2.412 ( -12.150 -3.825 -0.911) 12.771 2.600 ( 1.901 -10.366 -5.276) 11.786 2.683 ( -7.977 -9.643 5.864) 13.820 2.756 ( -4.554 -7.182 1.482) 8.632 2.889 ( -2.089 1.045 -9.662) 9.941 2.923 ( -2.567 -1.701 -4.387) 5.360 2.940 ( 0.458 -1.981 -6.482) 6.793 3.026 ( 1.394 -0.784 -11.104) 11.219 3.068 ( -4.830 -1.207 -6.860) 8.476 3.169 ( -1.539 -5.399 -7.196) 9.127 3.563 ( 9.783 12.167 16.566) 22.763 3.890 ( 1.124 4.167 1.642) 4.618 3.940 ( 1.863 1.876 -0.667) 2.727 4.064 ( 2.773 5.178 2.702) 6.465 4.331 ( -5.393 1.587 -0.466) 5.641 4.453 ( 5.691 -1.334 -4.691) 7.495 5.029 ( 3.334 3.612 6.671) 8.286 5.370 ( -3.557 -4.683 11.725) 13.117 5.690 ( -2.478 -2.511 10.874) 11.432 5.723 ( -2.085 -0.365 15.835) 15.976 5.785 ( -0.959 -4.119 8.938) 9.888 6.190 ( 0.404 -1.436 8.740) 8.867 6.255 ( -0.392 -0.776 -3.095) 3.214 6.320 ( -1.570 -0.687 -2.282) 2.853 6.385 ( 1.346 3.537 6.143) 7.215 6.551 ( 0.541 -0.598 8.113) 8.153 6.599 ( 0.265 -0.645 -0.835) 1.088 6.617 ( 0.529 2.189 6.069) 6.473 6.821 ( 0.498 2.607 -7.783) 8.223 6.885 ( 1.359 -0.324 -2.553) 2.911 6.978 ( 1.689 2.243 -5.694) 6.349 10.929 ( 0.725 0.910 7.931) 8.016 10.999 ( -0.840 -1.049 7.959) 8.072 12.702 ( 0.012 0.019 5.283) 5.283 ======================= Grid point 175 (31/40) ======================= q-point: ( 0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -2.231 3.865 3.302) 5.551 2.187 ( -1.950 3.377 8.352) 9.217 2.400 ( 1.318 -2.283 10.460) 10.787 2.467 ( 1.787 -3.095 10.596) 11.183 2.610 ( 4.361 -7.554 -2.992) 9.222 2.623 ( 2.052 -3.554 6.952) 8.073 2.876 ( -1.558 2.699 -8.588) 9.136 2.892 ( -0.151 0.261 -7.945) 7.951 2.956 ( 0.826 -1.431 -8.091) 8.258 2.977 ( -0.827 1.432 -6.322) 6.535 3.087 ( 0.901 -1.560 -9.100) 9.276 3.098 ( 1.393 -2.413 -10.939) 11.289 3.770 ( -1.954 3.385 4.075) 5.646 3.864 ( -1.829 3.168 5.863) 6.911 3.980 ( -0.160 0.278 -0.782) 0.845 4.182 ( -2.321 4.020 10.441) 11.426 4.221 ( -1.236 2.141 1.966) 3.159 4.499 ( 2.550 -4.416 -3.135) 5.986 5.102 ( -0.890 1.542 8.379) 8.566 5.292 ( 1.372 -2.376 6.787) 7.320 5.641 ( -0.026 0.044 6.892) 6.892 5.696 ( -0.238 0.412 17.726) 17.732 5.767 ( 1.351 -2.340 13.069) 13.345 6.182 ( 1.300 -2.251 11.277) 11.573 6.254 ( -0.338 0.585 -5.949) 5.987 6.296 ( -0.005 0.009 -4.905) 4.905 6.420 ( -1.697 2.939 8.654) 9.296 6.555 ( 0.803 -1.390 10.393) 10.516 6.595 ( 0.685 -1.187 -2.350) 2.720 6.633 ( -1.218 2.109 7.323) 7.718 6.837 ( -0.782 1.355 -9.765) 9.890 6.896 ( 0.538 -0.932 -2.027) 2.295 7.007 ( -0.267 0.462 -7.508) 7.527 10.945 ( -0.237 0.411 7.906) 7.920 10.982 ( 0.252 -0.437 7.979) 7.995 12.702 ( -0.005 0.009 5.289) 5.289 ======================= Grid point 182 (32/40) ======================= q-point: ( 0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 5.628 9.748 5.667) 12.602 2.291 ( 0.343 0.595 7.692) 7.723 2.371 ( -1.633 -2.828 4.476) 5.541 2.395 ( -2.827 -4.896 1.698) 5.903 2.508 ( -2.588 -4.483 11.144) 12.288 2.587 ( -4.411 -7.641 9.128) 12.695 2.908 ( 0.249 0.431 -9.539) 9.552 2.916 ( 0.124 0.215 -9.741) 9.744 2.921 ( 0.157 0.272 -7.463) 7.469 3.001 ( -1.090 -1.887 -7.689) 7.992 3.047 ( 0.051 0.088 -10.825) 10.825 3.079 ( -1.665 -2.884 -8.653) 9.272 3.792 ( 4.805 8.322 5.128) 10.893 3.942 ( -0.176 -0.305 0.384) 0.521 3.961 ( 0.496 0.860 0.939) 1.366 4.200 ( 4.388 7.600 6.697) 11.039 4.344 ( -1.739 -3.013 3.302) 4.797 4.379 ( -1.757 -3.043 3.393) 4.885 5.122 ( 2.917 5.053 6.518) 8.748 5.261 ( -3.160 -5.473 7.772) 10.017 5.647 ( -0.653 -1.131 5.742) 5.888 5.717 ( -0.814 -1.410 15.496) 15.582 5.720 ( -0.401 -0.695 16.553) 16.573 6.156 ( -0.639 -1.107 11.772) 11.841 6.263 ( 0.557 0.965 -6.831) 6.921 6.294 ( -0.780 -1.352 -7.000) 7.172 6.464 ( 1.913 3.313 10.849) 11.504 6.531 ( -0.789 -1.367 9.933) 10.058 6.580 ( -0.439 -0.761 -2.311) 2.472 6.659 ( 0.765 1.325 8.133) 8.276 6.859 ( 0.565 0.978 -7.967) 8.047 6.878 ( -0.140 -0.242 -6.327) 6.334 7.011 ( 0.508 0.879 -5.936) 6.022 10.950 ( 0.582 1.007 7.927) 8.012 10.976 ( -0.611 -1.059 7.953) 8.047 12.703 ( 0.007 0.012 5.290) 5.290 ======================= Grid point 220 (33/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 -0.000) 0.000 2.557 ( -0.000 0.000 -0.000) 0.000 2.901 ( -0.000 0.000 0.000) 0.000 2.901 ( -0.000 0.000 0.000) 0.000 2.907 ( -0.000 0.000 0.000) 0.000 2.907 ( -0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.440 ( -0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.574 ( -0.000 0.000 -0.000) 0.000 3.586 ( 0.000 0.000 -0.000) 0.000 3.587 ( -0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.804 ( -0.000 0.000 -0.000) 0.000 4.098 ( -0.000 0.000 0.000) 0.000 4.979 ( 0.000 -0.000 0.000) 0.000 5.928 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 5.993 ( 0.000 -0.000 0.000) 0.000 6.104 ( 0.000 0.000 -0.000) 0.000 6.104 ( 0.000 0.000 -0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.488 ( -0.000 0.000 0.000) 0.000 6.527 ( -0.000 0.000 -0.000) 0.000 6.527 ( 0.000 0.000 -0.000) 0.000 6.641 ( -0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 10.978 ( 0.000 0.000 0.000) 0.000 11.137 ( 0.000 0.000 0.000) 0.000 12.760 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 2.348 1.355 0.000) 2.711 2.364 ( 3.049 1.760 0.000) 3.521 2.449 ( -7.734 -4.465 -0.000) 8.930 2.577 ( 1.480 0.854 -0.000) 1.709 2.767 ( -7.970 -4.602 0.000) 9.204 2.854 ( -3.629 -2.095 0.000) 4.190 2.877 ( -1.803 -1.041 -0.000) 2.082 2.890 ( -1.321 -0.763 0.000) 1.526 3.118 ( -0.754 -0.436 0.000) 0.871 3.275 ( -10.361 -5.982 0.000) 11.964 3.370 ( -12.253 -7.074 0.000) 14.149 3.392 ( -10.077 -5.818 0.000) 11.636 3.573 ( 7.452 4.302 0.000) 8.604 3.651 ( 6.602 3.811 0.000) 7.623 3.750 ( 3.561 2.056 -0.000) 4.112 3.839 ( 5.399 3.117 -0.000) 6.234 3.864 ( 12.002 6.929 0.000) 13.858 4.224 ( 7.340 4.238 0.000) 8.475 4.993 ( 1.196 0.690 0.000) 1.381 5.845 ( -6.194 -3.576 -0.000) 7.152 5.899 ( -3.439 -1.986 0.000) 3.971 5.951 ( 0.226 0.131 0.000) 0.261 6.004 ( 0.283 0.164 0.000) 0.327 6.112 ( 0.618 0.357 -0.000) 0.713 6.158 ( 3.240 1.870 -0.000) 3.741 6.455 ( -2.345 -1.354 0.000) 2.708 6.460 ( -1.642 -0.948 0.000) 1.896 6.544 ( 1.368 0.790 -0.000) 1.579 6.551 ( 1.578 0.911 -0.000) 1.823 6.637 ( -0.054 -0.031 0.000) 0.062 6.658 ( 1.512 0.873 0.000) 1.746 6.861 ( -0.171 -0.099 0.000) 0.197 6.887 ( 1.776 1.025 0.000) 2.050 10.985 ( 0.541 0.312 0.000) 0.624 11.128 ( -0.737 -0.426 0.000) 0.851 12.760 ( 0.016 0.009 0.000) 0.018 ======================= Grid point 224 (35/40) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -7.698 -4.445 0.000) 8.889 2.395 ( 0.232 0.134 -0.000) 0.268 2.462 ( 4.883 2.819 0.000) 5.639 2.545 ( -5.647 -3.260 -0.000) 6.521 2.672 ( 1.965 1.134 -0.000) 2.269 2.776 ( -2.668 -1.541 0.000) 3.081 2.829 ( -1.814 -1.047 -0.000) 2.095 2.854 ( -1.717 -0.991 0.000) 1.982 3.023 ( -6.331 -3.655 -0.000) 7.310 3.047 ( -11.962 -6.906 0.000) 13.813 3.090 ( -5.211 -3.009 0.000) 6.017 3.177 ( -8.885 -5.130 0.000) 10.259 3.763 ( 7.422 4.285 -0.000) 8.570 3.774 ( 0.431 0.249 0.000) 0.498 3.824 ( 6.803 3.928 0.000) 7.855 4.028 ( 8.217 4.744 -0.000) 9.488 4.125 ( 9.456 5.459 0.000) 10.919 4.367 ( 4.196 2.422 0.000) 4.845 5.044 ( 3.332 1.923 0.000) 3.847 5.658 ( -9.102 -5.255 0.000) 10.510 5.802 ( -4.315 -2.492 0.000) 4.983 5.958 ( 0.398 0.230 0.000) 0.460 5.998 ( -0.681 -0.393 0.000) 0.787 6.130 ( 0.783 0.452 -0.000) 0.904 6.193 ( -1.051 -0.607 -0.000) 1.214 6.397 ( -2.220 -1.282 0.000) 2.564 6.468 ( 3.028 1.748 0.000) 3.497 6.560 ( -0.354 -0.204 -0.000) 0.408 6.597 ( 2.330 1.345 -0.000) 2.691 6.647 ( 0.637 0.368 0.000) 0.735 6.715 ( 3.003 1.734 0.000) 3.467 6.844 ( -1.344 -0.776 0.000) 1.552 6.928 ( 1.500 0.866 0.000) 1.732 11.003 ( 0.899 0.519 0.000) 1.038 11.105 ( -1.118 -0.645 0.000) 1.291 12.761 ( 0.028 0.016 0.000) 0.033 ======================= Grid point 226 (36/40) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -3.105 -1.793 0.000) 3.585 2.390 ( -0.212 -0.123 0.000) 0.245 2.436 ( -2.571 -1.484 -0.000) 2.969 2.567 ( 2.854 1.648 0.000) 3.295 2.705 ( -2.966 -1.712 0.000) 3.424 2.728 ( 1.346 0.777 0.000) 1.554 2.807 ( -1.033 -0.596 -0.000) 1.192 2.816 ( 0.798 0.461 -0.000) 0.921 2.897 ( -0.831 -0.480 0.000) 0.960 2.915 ( -1.502 -0.867 -0.000) 1.735 2.971 ( -4.689 -2.707 -0.000) 5.414 2.987 ( -6.312 -3.645 0.000) 7.289 3.787 ( 0.449 0.259 0.000) 0.519 3.892 ( 3.004 1.734 0.000) 3.469 3.940 ( 2.597 1.499 0.000) 2.998 4.184 ( 4.047 2.336 0.000) 4.673 4.288 ( 3.715 2.145 0.000) 4.289 4.422 ( 0.731 0.422 0.000) 0.844 5.154 ( 5.280 3.049 0.000) 6.097 5.442 ( -7.813 -4.511 0.000) 9.021 5.718 ( -2.129 -1.229 0.000) 2.459 5.968 ( 0.371 0.214 0.000) 0.428 5.980 ( -0.644 -0.372 0.000) 0.743 6.142 ( -0.259 -0.150 -0.000) 0.299 6.151 ( -0.892 -0.515 -0.000) 1.030 6.360 ( -0.836 -0.483 0.000) 0.965 6.548 ( -0.389 -0.224 0.000) 0.449 6.559 ( 3.127 1.805 0.000) 3.610 6.644 ( 1.321 0.763 -0.000) 1.525 6.657 ( 0.076 0.044 -0.000) 0.088 6.774 ( 1.488 0.859 0.000) 1.719 6.804 ( -1.583 -0.914 -0.000) 1.828 6.953 ( 0.514 0.297 0.000) 0.594 11.024 ( 0.707 0.408 0.000) 0.816 11.080 ( -0.795 -0.459 0.000) 0.918 12.761 ( 0.016 0.009 0.000) 0.018 ======================= Grid point 236 (37/40) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -4.248 -7.358 0.000) 8.496 2.398 ( 0.755 1.308 -0.000) 1.510 2.423 ( 2.190 3.793 0.000) 4.379 2.564 ( -2.541 -4.401 -0.000) 5.081 2.675 ( -0.448 -0.776 -0.000) 0.896 2.799 ( -1.474 -2.554 -0.000) 2.949 2.831 ( -1.711 -2.963 0.000) 3.421 2.860 ( -1.079 -1.869 0.000) 2.158 3.081 ( -2.084 -3.609 0.000) 4.168 3.107 ( -4.874 -8.442 0.000) 9.748 3.134 ( -7.959 -13.786 0.000) 15.918 3.225 ( -5.262 -9.115 0.000) 10.525 3.715 ( 4.728 8.190 0.000) 9.457 3.775 ( 0.510 0.884 0.000) 1.021 3.778 ( 4.261 7.381 0.000) 8.522 3.980 ( 5.122 8.872 -0.000) 10.245 4.067 ( 6.370 11.034 0.000) 12.741 4.333 ( 2.824 4.891 0.000) 5.648 5.024 ( 1.408 2.438 0.000) 2.815 5.716 ( -4.898 -8.484 -0.000) 9.796 5.831 ( -2.474 -4.286 0.000) 4.949 5.954 ( 0.133 0.231 0.000) 0.267 6.003 ( -0.256 -0.443 0.000) 0.512 6.120 ( 0.260 0.450 -0.000) 0.520 6.199 ( 0.384 0.665 -0.000) 0.768 6.401 ( -1.829 -3.168 0.000) 3.658 6.463 ( 1.213 2.101 0.000) 2.427 6.551 ( 0.014 0.024 -0.000) 0.027 6.596 ( 1.407 2.437 -0.000) 2.814 6.643 ( 0.536 0.928 0.000) 1.071 6.693 ( 1.401 2.426 -0.000) 2.801 6.854 ( -0.488 -0.846 0.000) 0.976 6.916 ( 0.917 1.589 0.000) 1.834 10.997 ( 0.485 0.841 0.000) 0.971 11.112 ( -0.620 -1.074 0.000) 1.240 12.760 ( 0.016 0.028 0.000) 0.032 ======================= Grid point 238 (38/40) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( -4.542 -1.513 0.000) 4.787 2.403 ( -0.678 0.567 -0.000) 0.884 2.444 ( -2.614 -5.794 -0.000) 6.356 2.507 ( 3.642 1.015 0.000) 3.781 2.715 ( 1.401 2.494 -0.000) 2.861 2.750 ( -2.620 -1.189 0.000) 2.877 2.787 ( 0.894 -2.245 -0.000) 2.416 2.810 ( -1.974 -3.699 0.000) 4.193 2.908 ( -3.250 -4.867 -0.000) 5.852 2.947 ( -4.546 -4.145 0.000) 6.152 2.993 ( -2.700 -5.477 0.000) 6.107 3.042 ( -5.428 -6.722 0.000) 8.640 3.799 ( 0.311 2.071 -0.000) 2.094 3.866 ( 3.718 5.088 0.000) 6.301 3.913 ( 3.324 4.076 0.000) 5.259 4.155 ( 4.467 6.846 0.000) 8.175 4.272 ( 4.550 8.050 0.000) 9.246 4.400 ( 1.537 0.426 0.000) 1.595 5.101 ( 3.915 3.561 0.000) 5.292 5.516 ( -7.134 -8.071 0.000) 10.771 5.741 ( -2.628 -3.115 0.000) 4.075 5.960 ( 0.426 0.034 0.000) 0.427 5.987 ( -0.680 -0.715 0.000) 0.986 6.129 ( 0.634 -0.343 -0.000) 0.721 6.171 ( -1.908 -1.564 -0.000) 2.467 6.347 ( -0.521 -2.759 0.000) 2.808 6.542 ( -0.120 -1.082 0.000) 1.089 6.549 ( 2.916 5.456 0.000) 6.186 6.642 ( 0.998 2.237 -0.000) 2.450 6.666 ( 0.086 1.550 -0.000) 1.552 6.749 ( 2.128 1.347 0.000) 2.518 6.821 ( -1.669 -1.663 0.000) 2.357 6.944 ( 0.779 0.560 0.000) 0.959 11.018 ( 0.709 0.901 0.000) 1.147 11.087 ( -0.821 -1.038 0.000) 1.324 12.761 ( 0.018 0.026 0.000) 0.032 ======================= Grid point 240 (39/40) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -1.850 3.205 0.000) 3.701 2.388 ( 1.942 -3.363 0.000) 3.883 2.401 ( -0.583 1.010 -0.000) 1.166 2.543 ( 1.671 -2.895 0.000) 3.342 2.703 ( -0.533 0.923 0.000) 1.066 2.734 ( -0.182 0.315 0.000) 0.364 2.771 ( 1.506 -2.608 0.000) 3.012 2.814 ( 0.385 -0.667 0.000) 0.770 2.882 ( 1.928 -3.339 0.000) 3.856 2.890 ( 0.421 -0.730 -0.000) 0.843 2.914 ( 0.693 -1.200 0.000) 1.385 2.931 ( 0.537 -0.930 0.000) 1.074 3.815 ( -1.169 2.024 0.000) 2.338 3.929 ( -0.952 1.649 0.000) 1.904 3.964 ( -0.416 0.721 0.000) 0.832 4.241 ( -1.710 2.962 0.000) 3.420 4.360 ( -2.362 4.091 0.000) 4.724 4.409 ( 0.914 -1.582 -0.000) 1.827 5.198 ( -0.310 0.537 0.000) 0.620 5.363 ( 1.328 -2.301 0.000) 2.656 5.697 ( 0.430 -0.745 0.000) 0.860 5.970 ( 0.226 -0.391 0.000) 0.451 5.970 ( 0.053 -0.092 0.000) 0.106 6.135 ( 0.134 -0.231 -0.000) 0.267 6.139 ( 0.461 -0.798 -0.000) 0.922 6.328 ( 1.080 -1.871 0.000) 2.161 6.534 ( 0.478 -0.827 -0.000) 0.955 6.621 ( -1.959 3.393 0.000) 3.918 6.669 ( -0.658 1.140 -0.000) 1.316 6.670 ( -0.770 1.334 0.000) 1.540 6.778 ( 0.277 -0.480 0.000) 0.554 6.785 ( 0.555 -0.961 -0.000) 1.109 6.954 ( 0.084 -0.146 0.000) 0.169 11.033 ( -0.244 0.422 0.000) 0.488 11.070 ( 0.260 -0.451 0.000) 0.521 12.761 ( -0.006 0.010 0.000) 0.012 ======================= Grid point 254 (40/40) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 1.510 2.616 0.000) 3.020 2.325 ( -3.006 -5.207 0.000) 6.012 2.416 ( 0.308 0.534 -0.000) 0.616 2.503 ( -0.479 -0.829 0.000) 0.957 2.724 ( -0.774 -1.340 -0.000) 1.548 2.730 ( -1.121 -1.942 -0.000) 2.243 2.760 ( 0.424 0.734 0.000) 0.848 2.775 ( 1.365 2.364 -0.000) 2.730 2.848 ( -2.681 -4.644 0.000) 5.363 2.875 ( 0.406 0.703 0.000) 0.812 2.903 ( -1.675 -2.902 0.000) 3.351 2.930 ( -2.283 -3.955 0.000) 4.566 3.842 ( 0.855 1.481 0.000) 1.710 3.950 ( 1.501 2.599 0.000) 3.001 3.970 ( 0.676 1.170 0.000) 1.352 4.283 ( 2.880 4.988 0.000) 5.760 4.380 ( -1.254 -2.173 0.000) 2.509 4.411 ( 2.429 4.206 0.000) 4.857 5.191 ( 2.993 5.184 0.000) 5.985 5.347 ( -4.385 -7.595 0.000) 8.770 5.689 ( -0.861 -1.491 0.000) 1.721 5.963 ( 0.125 0.216 0.000) 0.250 5.972 ( -0.367 -0.636 0.000) 0.734 6.124 ( -0.005 -0.008 -0.000) 0.009 6.137 ( -0.774 -1.340 -0.000) 1.548 6.306 ( -0.598 -1.036 0.000) 1.196 6.524 ( -0.306 -0.530 -0.000) 0.612 6.664 ( 2.876 4.982 0.000) 5.753 6.681 ( 0.819 1.418 -0.000) 1.637 6.692 ( 0.290 0.501 -0.000) 0.579 6.767 ( 0.242 0.418 0.000) 0.483 6.771 ( -1.816 -3.145 0.000) 3.631 6.951 ( 0.098 0.170 0.000) 0.196 11.038 ( 0.585 1.013 0.000) 1.169 11.065 ( -0.616 -1.066 0.000) 1.231 12.762 ( 0.008 0.014 0.000) 0.016 =================== 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 2789.980 2789.980 1704.915 0.000 -0.000 -0.000 3/14112 20.0 522.351 522.351 500.569 0.000 0.000 -0.000 3/14112 30.0 162.071 162.071 159.812 0.000 0.000 -0.000 3/14112 40.0 78.697 78.697 76.376 0.000 0.000 -0.000 3/14112 50.0 47.868 47.868 46.176 0.000 0.000 -0.000 3/14112 60.0 33.272 33.272 32.231 0.000 0.000 -0.000 3/14112 70.0 25.187 25.187 24.651 0.000 0.000 -0.000 3/14112 80.0 20.187 20.187 20.018 0.000 0.000 -0.000 3/14112 90.0 16.836 16.836 16.925 0.000 0.000 -0.000 3/14112 100.0 14.450 14.450 14.720 0.000 0.000 -0.000 3/14112 110.0 12.669 12.669 13.065 0.000 0.000 -0.000 3/14112 120.0 11.291 11.291 11.774 0.000 0.000 -0.000 3/14112 130.0 10.192 10.192 10.735 0.000 0.000 -0.000 3/14112 140.0 9.296 9.296 9.878 0.000 0.000 -0.000 3/14112 150.0 8.551 8.551 9.158 0.000 0.000 -0.000 3/14112 160.0 7.921 7.921 8.542 0.000 0.000 -0.000 3/14112 170.0 7.380 7.380 8.009 0.000 0.000 -0.000 3/14112 180.0 6.912 6.912 7.541 0.000 0.000 -0.000 3/14112 190.0 6.501 6.501 7.128 0.000 0.000 -0.000 3/14112 200.0 6.138 6.138 6.760 0.000 0.000 -0.000 3/14112 210.0 5.815 5.815 6.429 0.000 0.000 -0.000 3/14112 220.0 5.525 5.525 6.130 0.000 0.000 -0.000 3/14112 230.0 5.264 5.264 5.858 0.000 0.000 -0.000 3/14112 240.0 5.027 5.027 5.610 0.000 0.000 -0.000 3/14112 250.0 4.811 4.811 5.383 0.000 0.000 -0.000 3/14112 260.0 4.613 4.613 5.174 0.000 0.000 -0.000 3/14112 270.0 4.431 4.431 4.980 0.000 0.000 -0.000 3/14112 280.0 4.264 4.264 4.801 0.000 0.000 -0.000 3/14112 290.0 4.109 4.109 4.634 0.000 0.000 -0.000 3/14112 300.0 3.965 3.965 4.479 0.000 0.000 -0.000 3/14112 310.0 3.831 3.831 4.334 0.000 0.000 -0.000 3/14112 320.0 3.706 3.706 4.198 0.000 0.000 -0.000 3/14112 330.0 3.589 3.589 4.071 0.000 0.000 -0.000 3/14112 340.0 3.479 3.479 3.951 0.000 0.000 -0.000 3/14112 350.0 3.376 3.376 3.838 0.000 0.000 -0.000 3/14112 360.0 3.279 3.279 3.731 0.000 0.000 -0.000 3/14112 370.0 3.187 3.187 3.630 0.000 0.000 -0.000 3/14112 380.0 3.101 3.101 3.534 0.000 0.000 -0.000 3/14112 390.0 3.019 3.019 3.444 0.000 0.000 -0.000 3/14112 400.0 2.941 2.941 3.358 0.000 0.000 -0.000 3/14112 410.0 2.868 2.868 3.276 0.000 0.000 -0.000 3/14112 420.0 2.798 2.798 3.198 0.000 0.000 -0.000 3/14112 430.0 2.731 2.731 3.123 0.000 0.000 -0.000 3/14112 440.0 2.667 2.667 3.053 0.000 0.000 -0.000 3/14112 450.0 2.607 2.607 2.985 0.000 0.000 -0.000 3/14112 460.0 2.549 2.549 2.920 0.000 0.000 -0.000 3/14112 470.0 2.494 2.494 2.858 0.000 0.000 -0.000 3/14112 480.0 2.441 2.441 2.798 0.000 0.000 -0.000 3/14112 490.0 2.390 2.390 2.741 0.000 0.000 -0.000 3/14112 500.0 2.341 2.341 2.687 0.000 0.000 -0.000 3/14112 510.0 2.295 2.295 2.634 0.000 0.000 -0.000 3/14112 520.0 2.250 2.250 2.583 0.000 0.000 -0.000 3/14112 530.0 2.207 2.207 2.535 0.000 0.000 -0.000 3/14112 540.0 2.165 2.165 2.488 0.000 0.000 -0.000 3/14112 550.0 2.125 2.125 2.443 0.000 0.000 -0.000 3/14112 560.0 2.087 2.087 2.399 0.000 0.000 -0.000 3/14112 570.0 2.050 2.050 2.357 0.000 0.000 -0.000 3/14112 580.0 2.014 2.014 2.316 0.000 0.000 -0.000 3/14112 590.0 1.979 1.979 2.277 0.000 0.000 -0.000 3/14112 600.0 1.946 1.946 2.239 0.000 0.000 -0.000 3/14112 610.0 1.914 1.914 2.203 0.000 0.000 -0.000 3/14112 620.0 1.883 1.883 2.167 0.000 0.000 -0.000 3/14112 630.0 1.852 1.852 2.133 0.000 0.000 -0.000 3/14112 640.0 1.823 1.823 2.100 0.000 0.000 -0.000 3/14112 650.0 1.795 1.795 2.067 0.000 0.000 -0.000 3/14112 660.0 1.767 1.767 2.036 0.000 0.000 -0.000 3/14112 670.0 1.741 1.741 2.006 0.000 0.000 -0.000 3/14112 680.0 1.715 1.715 1.976 0.000 0.000 -0.000 3/14112 690.0 1.690 1.690 1.948 0.000 0.000 -0.000 3/14112 700.0 1.665 1.665 1.920 0.000 0.000 -0.000 3/14112 710.0 1.642 1.642 1.893 0.000 0.000 -0.000 3/14112 720.0 1.619 1.619 1.867 0.000 0.000 -0.000 3/14112 730.0 1.596 1.596 1.841 0.000 0.000 -0.000 3/14112 740.0 1.575 1.575 1.816 0.000 0.000 -0.000 3/14112 750.0 1.554 1.554 1.792 0.000 0.000 -0.000 3/14112 760.0 1.533 1.533 1.768 0.000 0.000 -0.000 3/14112 770.0 1.513 1.513 1.745 0.000 0.000 -0.000 3/14112 780.0 1.493 1.493 1.723 0.000 0.000 -0.000 3/14112 790.0 1.474 1.474 1.701 0.000 0.000 -0.000 3/14112 800.0 1.456 1.456 1.680 0.000 0.000 -0.000 3/14112 810.0 1.438 1.438 1.659 0.000 0.000 -0.000 3/14112 820.0 1.420 1.420 1.639 0.000 0.000 -0.000 3/14112 830.0 1.403 1.403 1.619 0.000 0.000 -0.000 3/14112 840.0 1.386 1.386 1.600 0.000 0.000 -0.000 3/14112 850.0 1.370 1.370 1.581 0.000 0.000 -0.000 3/14112 860.0 1.354 1.354 1.563 0.000 0.000 -0.000 3/14112 870.0 1.338 1.338 1.545 0.000 0.000 -0.000 3/14112 880.0 1.323 1.323 1.528 0.000 0.000 -0.000 3/14112 890.0 1.308 1.308 1.510 0.000 0.000 -0.000 3/14112 900.0 1.293 1.293 1.494 0.000 0.000 -0.000 3/14112 910.0 1.279 1.279 1.477 0.000 0.000 -0.000 3/14112 920.0 1.265 1.265 1.461 0.000 0.000 -0.000 3/14112 930.0 1.251 1.251 1.445 0.000 0.000 -0.000 3/14112 940.0 1.238 1.238 1.430 0.000 0.000 -0.000 3/14112 950.0 1.225 1.225 1.415 0.000 0.000 -0.000 3/14112 960.0 1.212 1.212 1.400 0.000 0.000 -0.000 3/14112 970.0 1.200 1.200 1.386 0.000 0.000 -0.000 3/14112 980.0 1.187 1.187 1.372 0.000 0.000 -0.000 3/14112 990.0 1.175 1.175 1.358 0.000 0.000 -0.000 3/14112 1000.0 1.163 1.163 1.344 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 22:37:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|