----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:36:04]------------------------- 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: Pnnm (58) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.477523990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.100467450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.928342650000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *3 Na 0.91608035449465 0.22927360820467 0.50000000000000 22.990 4 Na 0.08391964550535 0.77072639179533 0.50000000000000 22.990 5 Na 0.41608035449465 0.27072639179533 0.00000000000000 22.990 6 Na 0.58391964550535 0.72927360820467 0.00000000000000 22.990 *7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 *9 O 0.74467490815449 0.64728267606276 0.50000000000000 15.999 10 O 0.24467490815449 0.85271732393724 0.00000000000000 15.999 11 O 0.75532509184551 0.14728267606276 0.00000000000000 15.999 12 O 0.25532509184551 0.35271732393724 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.477523990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.100467450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.928342650000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 *3 Na 0.91608035449465 0.22927360820467 0.50000000000000 22.990 > 3 4 Na 0.08391964550535 0.77072639179533 0.50000000000000 22.990 > 4 5 Na 0.41608035449465 0.27072639179533 0.00000000000000 22.990 > 5 6 Na 0.58391964550535 0.72927360820467 0.00000000000000 22.990 > 6 *7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 7 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 8 *9 O 0.74467490815449 0.64728267606276 0.50000000000000 15.999 > 9 10 O 0.24467490815449 0.85271732393724 0.00000000000000 15.999 > 10 11 O 0.75532509184551 0.14728267606276 0.00000000000000 15.999 > 11 12 O 0.25532509184551 0.35271732393724 0.50000000000000 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.955047980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.200934900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785027950000000 Atomic positions (fractional): *1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.33333333333333 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.33333333333333 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.33333333333333 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.33333333333333 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.66666666666667 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.66666666666667 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.66666666666667 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.66666666666667 39.098 > 1 13 K 0.25000000000000 0.00000000000000 0.16666666666667 39.098 > 2 14 K 0.75000000000000 0.00000000000000 0.16666666666667 39.098 > 2 15 K 0.25000000000000 0.50000000000000 0.16666666666667 39.098 > 2 16 K 0.75000000000000 0.50000000000000 0.16666666666667 39.098 > 2 17 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 2 18 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 2 19 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 2 20 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 2 21 K 0.25000000000000 0.00000000000000 0.83333333333333 39.098 > 2 22 K 0.75000000000000 0.00000000000000 0.83333333333333 39.098 > 2 23 K 0.25000000000000 0.50000000000000 0.83333333333333 39.098 > 2 24 K 0.75000000000000 0.50000000000000 0.83333333333333 39.098 > 2 *25 Na 0.45804017724732 0.11463680410233 0.16666666666667 22.990 > 3 26 Na 0.95804017724732 0.11463680410233 0.16666666666667 22.990 > 3 27 Na 0.45804017724732 0.61463680410233 0.16666666666667 22.990 > 3 28 Na 0.95804017724732 0.61463680410233 0.16666666666667 22.990 > 3 29 Na 0.45804017724732 0.11463680410233 0.50000000000000 22.990 > 3 30 Na 0.95804017724732 0.11463680410233 0.50000000000000 22.990 > 3 31 Na 0.45804017724732 0.61463680410233 0.50000000000000 22.990 > 3 32 Na 0.95804017724732 0.61463680410233 0.50000000000000 22.990 > 3 33 Na 0.45804017724732 0.11463680410233 0.83333333333333 22.990 > 3 34 Na 0.95804017724732 0.11463680410233 0.83333333333333 22.990 > 3 35 Na 0.45804017724732 0.61463680410233 0.83333333333333 22.990 > 3 36 Na 0.95804017724732 0.61463680410233 0.83333333333333 22.990 > 3 37 Na 0.04195982275268 0.38536319589767 0.16666666666667 22.990 > 4 38 Na 0.54195982275268 0.38536319589767 0.16666666666667 22.990 > 4 39 Na 0.04195982275268 0.88536319589767 0.16666666666667 22.990 > 4 40 Na 0.54195982275268 0.88536319589767 0.16666666666667 22.990 > 4 41 Na 0.04195982275268 0.38536319589767 0.50000000000000 22.990 > 4 42 Na 0.54195982275268 0.38536319589767 0.50000000000000 22.990 > 4 43 Na 0.04195982275268 0.88536319589767 0.50000000000000 22.990 > 4 44 Na 0.54195982275268 0.88536319589767 0.50000000000000 22.990 > 4 45 Na 0.04195982275268 0.38536319589767 0.83333333333333 22.990 > 4 46 Na 0.54195982275268 0.38536319589767 0.83333333333333 22.990 > 4 47 Na 0.04195982275268 0.88536319589767 0.83333333333333 22.990 > 4 48 Na 0.54195982275268 0.88536319589767 0.83333333333333 22.990 > 4 49 Na 0.20804017724732 0.13536319589767 0.00000000000000 22.990 > 5 50 Na 0.70804017724732 0.13536319589767 0.00000000000000 22.990 > 5 51 Na 0.20804017724732 0.63536319589767 0.00000000000000 22.990 > 5 52 Na 0.70804017724732 0.63536319589767 0.00000000000000 22.990 > 5 53 Na 0.20804017724732 0.13536319589767 0.33333333333333 22.990 > 5 54 Na 0.70804017724732 0.13536319589767 0.33333333333333 22.990 > 5 55 Na 0.20804017724732 0.63536319589767 0.33333333333333 22.990 > 5 56 Na 0.70804017724732 0.63536319589767 0.33333333333333 22.990 > 5 57 Na 0.20804017724732 0.13536319589767 0.66666666666667 22.990 > 5 58 Na 0.70804017724732 0.13536319589767 0.66666666666667 22.990 > 5 59 Na 0.20804017724732 0.63536319589767 0.66666666666667 22.990 > 5 60 Na 0.70804017724732 0.63536319589767 0.66666666666667 22.990 > 5 61 Na 0.29195982275268 0.36463680410233 0.00000000000000 22.990 > 6 62 Na 0.79195982275268 0.36463680410233 0.00000000000000 22.990 > 6 63 Na 0.29195982275268 0.86463680410233 0.00000000000000 22.990 > 6 64 Na 0.79195982275268 0.86463680410233 0.00000000000000 22.990 > 6 65 Na 0.29195982275268 0.36463680410233 0.33333333333333 22.990 > 6 66 Na 0.79195982275268 0.36463680410233 0.33333333333333 22.990 > 6 67 Na 0.29195982275268 0.86463680410233 0.33333333333333 22.990 > 6 68 Na 0.79195982275268 0.86463680410233 0.33333333333333 22.990 > 6 69 Na 0.29195982275268 0.36463680410233 0.66666666666667 22.990 > 6 70 Na 0.79195982275268 0.36463680410233 0.66666666666667 22.990 > 6 71 Na 0.29195982275268 0.86463680410233 0.66666666666667 22.990 > 6 72 Na 0.79195982275268 0.86463680410233 0.66666666666667 22.990 > 6 *73 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 7 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 7 75 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 7 76 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 7 77 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 7 78 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 7 79 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 7 80 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 7 81 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 7 82 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 7 83 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 7 84 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 7 85 Au 0.25000000000000 0.25000000000000 0.16666666666667 196.967 > 8 86 Au 0.75000000000000 0.25000000000000 0.16666666666667 196.967 > 8 87 Au 0.25000000000000 0.75000000000000 0.16666666666667 196.967 > 8 88 Au 0.75000000000000 0.75000000000000 0.16666666666667 196.967 > 8 89 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 8 90 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 8 91 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 8 92 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 8 93 Au 0.25000000000000 0.25000000000000 0.83333333333333 196.967 > 8 94 Au 0.75000000000000 0.25000000000000 0.83333333333333 196.967 > 8 95 Au 0.25000000000000 0.75000000000000 0.83333333333333 196.967 > 8 96 Au 0.75000000000000 0.75000000000000 0.83333333333333 196.967 > 8 *97 O 0.37233745407724 0.32364133803138 0.16666666666667 15.999 > 9 98 O 0.87233745407724 0.32364133803138 0.16666666666667 15.999 > 9 99 O 0.37233745407724 0.82364133803138 0.16666666666667 15.999 > 9 100 O 0.87233745407724 0.82364133803138 0.16666666666667 15.999 > 9 101 O 0.37233745407724 0.32364133803138 0.50000000000000 15.999 > 9 102 O 0.87233745407724 0.32364133803138 0.50000000000000 15.999 > 9 103 O 0.37233745407724 0.82364133803138 0.50000000000000 15.999 > 9 104 O 0.87233745407724 0.82364133803138 0.50000000000000 15.999 > 9 105 O 0.37233745407724 0.32364133803138 0.83333333333333 15.999 > 9 106 O 0.87233745407724 0.32364133803138 0.83333333333333 15.999 > 9 107 O 0.37233745407724 0.82364133803138 0.83333333333333 15.999 > 9 108 O 0.87233745407724 0.82364133803138 0.83333333333333 15.999 > 9 109 O 0.12233745407724 0.42635866196862 0.00000000000000 15.999 > 10 110 O 0.62233745407724 0.42635866196862 0.00000000000000 15.999 > 10 111 O 0.12233745407724 0.92635866196862 0.00000000000000 15.999 > 10 112 O 0.62233745407724 0.92635866196862 0.00000000000000 15.999 > 10 113 O 0.12233745407724 0.42635866196862 0.33333333333333 15.999 > 10 114 O 0.62233745407724 0.42635866196862 0.33333333333333 15.999 > 10 115 O 0.12233745407724 0.92635866196862 0.33333333333333 15.999 > 10 116 O 0.62233745407724 0.92635866196862 0.33333333333333 15.999 > 10 117 O 0.12233745407724 0.42635866196862 0.66666666666667 15.999 > 10 118 O 0.62233745407724 0.42635866196862 0.66666666666667 15.999 > 10 119 O 0.12233745407724 0.92635866196862 0.66666666666667 15.999 > 10 120 O 0.62233745407724 0.92635866196862 0.66666666666667 15.999 > 10 121 O 0.37766254592276 0.07364133803138 0.00000000000000 15.999 > 11 122 O 0.87766254592276 0.07364133803138 0.00000000000000 15.999 > 11 123 O 0.37766254592276 0.57364133803138 0.00000000000000 15.999 > 11 124 O 0.87766254592276 0.57364133803138 0.00000000000000 15.999 > 11 125 O 0.37766254592276 0.07364133803138 0.33333333333333 15.999 > 11 126 O 0.87766254592276 0.07364133803138 0.33333333333333 15.999 > 11 127 O 0.37766254592276 0.57364133803138 0.33333333333333 15.999 > 11 128 O 0.87766254592276 0.57364133803138 0.33333333333333 15.999 > 11 129 O 0.37766254592276 0.07364133803138 0.66666666666667 15.999 > 11 130 O 0.87766254592276 0.07364133803138 0.66666666666667 15.999 > 11 131 O 0.37766254592276 0.57364133803138 0.66666666666667 15.999 > 11 132 O 0.87766254592276 0.57364133803138 0.66666666666667 15.999 > 11 133 O 0.12766254592276 0.17635866196862 0.16666666666667 15.999 > 12 134 O 0.62766254592276 0.17635866196862 0.16666666666667 15.999 > 12 135 O 0.12766254592276 0.67635866196862 0.16666666666667 15.999 > 12 136 O 0.62766254592276 0.67635866196862 0.16666666666667 15.999 > 12 137 O 0.12766254592276 0.17635866196862 0.50000000000000 15.999 > 12 138 O 0.62766254592276 0.17635866196862 0.50000000000000 15.999 > 12 139 O 0.12766254592276 0.67635866196862 0.50000000000000 15.999 > 12 140 O 0.62766254592276 0.67635866196862 0.50000000000000 15.999 > 12 141 O 0.12766254592276 0.17635866196862 0.83333333333333 15.999 > 12 142 O 0.62766254592276 0.17635866196862 0.83333333333333 15.999 > 12 143 O 0.12766254592276 0.67635866196862 0.83333333333333 15.999 > 12 144 O 0.62766254592276 0.67635866196862 0.83333333333333 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5716961 0.0000000 0.0000000 0.0000000 3.7710663 0.0000000 0.0000000 0.0000000 3.4184430 -------------------------- Born effective charges -------------------------- 1 K 1.4148395 -0.2955294 0.0000000 -0.0020534 0.9001294 0.0000000 0.0000000 0.0000000 1.2319850 2 K 1.4148395 0.2955294 0.0000000 0.0020534 0.9001294 0.0000000 0.0000000 0.0000000 1.2319850 3 Na 0.9605765 -0.0066086 0.0000000 0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 4 Na 0.9605765 -0.0066086 0.0000000 0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 5 Na 0.9605765 0.0066086 0.0000000 -0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 6 Na 0.9605765 0.0066086 0.0000000 -0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 7 Au 0.3413042 -1.5739401 0.0000000 -1.7043855 0.7001044 0.0000000 0.0000000 0.0000000 -1.0567910 8 Au 0.3413042 1.5739401 0.0000000 1.7043855 0.7001044 0.0000000 0.0000000 0.0000000 -1.0567910 9 O -1.8386484 -0.6794950 0.0000000 -0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 10 O -1.8386484 0.6794950 0.0000000 0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 11 O -1.8386484 0.6794950 0.0000000 0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 12 O -1.8386484 -0.6794950 0.0000000 -0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 ---------------------------------------------------------------------------- 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: 1092 Number of blocks in projector: 1092 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 140 Use standard eigh solver. Tree of FC basis block matrices: - (1092, 1072), data: False |-- (140, 140), data: True |-- (140, 140), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (296, 288), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 240 - Time: 1.604 Solver_block: 200 / 240 - Time: 1.532 Solver_block: 240 / 240 - Time: 0.691 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.856 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 1092 Number of blocks in projector: 1092 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 140 Use standard eigh solver. Tree of FC basis block matrices: - (1092, 1072), data: False |-- (140, 140), data: True |-- (140, 140), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (296, 288), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 14:36:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:36:22]------------------------- 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: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.477523990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.100467450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.928342650000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 3 Na 0.91608035449465 0.22927360820467 0.50000000000000 22.990 4 Na 0.08391964550535 0.77072639179533 0.50000000000000 22.990 5 Na 0.41608035449465 0.27072639179533 0.00000000000000 22.990 6 Na 0.58391964550535 0.72927360820467 0.00000000000000 22.990 7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 9 O 0.74467490815449 0.64728267606276 0.50000000000000 15.999 10 O 0.24467490815449 0.85271732393724 0.00000000000000 15.999 11 O 0.75532509184551 0.14728267606276 0.00000000000000 15.999 12 O 0.25532509184551 0.35271732393724 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.955047980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.200934900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785027950000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.33333333333333 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.33333333333333 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.33333333333333 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.33333333333333 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.66666666666667 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.66666666666667 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.66666666666667 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.66666666666667 39.098 > 1 13 K 0.25000000000000 0.00000000000000 0.16666666666667 39.098 > 13 14 K 0.75000000000000 0.00000000000000 0.16666666666667 39.098 > 13 15 K 0.25000000000000 0.50000000000000 0.16666666666667 39.098 > 13 16 K 0.75000000000000 0.50000000000000 0.16666666666667 39.098 > 13 17 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 13 18 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 13 19 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 13 20 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 13 21 K 0.25000000000000 0.00000000000000 0.83333333333333 39.098 > 13 22 K 0.75000000000000 0.00000000000000 0.83333333333333 39.098 > 13 23 K 0.25000000000000 0.50000000000000 0.83333333333333 39.098 > 13 24 K 0.75000000000000 0.50000000000000 0.83333333333333 39.098 > 13 25 Na 0.45804017724732 0.11463680410233 0.16666666666667 22.990 > 25 26 Na 0.95804017724732 0.11463680410233 0.16666666666667 22.990 > 25 27 Na 0.45804017724732 0.61463680410233 0.16666666666667 22.990 > 25 28 Na 0.95804017724732 0.61463680410233 0.16666666666667 22.990 > 25 29 Na 0.45804017724732 0.11463680410233 0.50000000000000 22.990 > 25 30 Na 0.95804017724732 0.11463680410233 0.50000000000000 22.990 > 25 31 Na 0.45804017724732 0.61463680410233 0.50000000000000 22.990 > 25 32 Na 0.95804017724732 0.61463680410233 0.50000000000000 22.990 > 25 33 Na 0.45804017724732 0.11463680410233 0.83333333333333 22.990 > 25 34 Na 0.95804017724732 0.11463680410233 0.83333333333333 22.990 > 25 35 Na 0.45804017724732 0.61463680410233 0.83333333333333 22.990 > 25 36 Na 0.95804017724732 0.61463680410233 0.83333333333333 22.990 > 25 37 Na 0.04195982275268 0.38536319589767 0.16666666666667 22.990 > 37 38 Na 0.54195982275268 0.38536319589767 0.16666666666667 22.990 > 37 39 Na 0.04195982275268 0.88536319589767 0.16666666666667 22.990 > 37 40 Na 0.54195982275268 0.88536319589767 0.16666666666667 22.990 > 37 41 Na 0.04195982275268 0.38536319589767 0.50000000000000 22.990 > 37 42 Na 0.54195982275268 0.38536319589767 0.50000000000000 22.990 > 37 43 Na 0.04195982275268 0.88536319589767 0.50000000000000 22.990 > 37 44 Na 0.54195982275268 0.88536319589767 0.50000000000000 22.990 > 37 45 Na 0.04195982275268 0.38536319589767 0.83333333333333 22.990 > 37 46 Na 0.54195982275268 0.38536319589767 0.83333333333333 22.990 > 37 47 Na 0.04195982275268 0.88536319589767 0.83333333333333 22.990 > 37 48 Na 0.54195982275268 0.88536319589767 0.83333333333333 22.990 > 37 49 Na 0.20804017724732 0.13536319589767 0.00000000000000 22.990 > 49 50 Na 0.70804017724732 0.13536319589767 0.00000000000000 22.990 > 49 51 Na 0.20804017724732 0.63536319589767 0.00000000000000 22.990 > 49 52 Na 0.70804017724732 0.63536319589767 0.00000000000000 22.990 > 49 53 Na 0.20804017724732 0.13536319589767 0.33333333333333 22.990 > 49 54 Na 0.70804017724732 0.13536319589767 0.33333333333333 22.990 > 49 55 Na 0.20804017724732 0.63536319589767 0.33333333333333 22.990 > 49 56 Na 0.70804017724732 0.63536319589767 0.33333333333333 22.990 > 49 57 Na 0.20804017724732 0.13536319589767 0.66666666666667 22.990 > 49 58 Na 0.70804017724732 0.13536319589767 0.66666666666667 22.990 > 49 59 Na 0.20804017724732 0.63536319589767 0.66666666666667 22.990 > 49 60 Na 0.70804017724732 0.63536319589767 0.66666666666667 22.990 > 49 61 Na 0.29195982275268 0.36463680410233 0.00000000000000 22.990 > 61 62 Na 0.79195982275268 0.36463680410233 0.00000000000000 22.990 > 61 63 Na 0.29195982275268 0.86463680410233 0.00000000000000 22.990 > 61 64 Na 0.79195982275268 0.86463680410233 0.00000000000000 22.990 > 61 65 Na 0.29195982275268 0.36463680410233 0.33333333333333 22.990 > 61 66 Na 0.79195982275268 0.36463680410233 0.33333333333333 22.990 > 61 67 Na 0.29195982275268 0.86463680410233 0.33333333333333 22.990 > 61 68 Na 0.79195982275268 0.86463680410233 0.33333333333333 22.990 > 61 69 Na 0.29195982275268 0.36463680410233 0.66666666666667 22.990 > 61 70 Na 0.79195982275268 0.36463680410233 0.66666666666667 22.990 > 61 71 Na 0.29195982275268 0.86463680410233 0.66666666666667 22.990 > 61 72 Na 0.79195982275268 0.86463680410233 0.66666666666667 22.990 > 61 73 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 73 76 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 73 78 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 73 79 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 73 80 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 73 81 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 73 82 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 73 83 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 73 84 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 73 85 Au 0.25000000000000 0.25000000000000 0.16666666666667 196.967 > 85 86 Au 0.75000000000000 0.25000000000000 0.16666666666667 196.967 > 85 87 Au 0.25000000000000 0.75000000000000 0.16666666666667 196.967 > 85 88 Au 0.75000000000000 0.75000000000000 0.16666666666667 196.967 > 85 89 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 85 90 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 85 91 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 85 92 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 85 93 Au 0.25000000000000 0.25000000000000 0.83333333333333 196.967 > 85 94 Au 0.75000000000000 0.25000000000000 0.83333333333333 196.967 > 85 95 Au 0.25000000000000 0.75000000000000 0.83333333333333 196.967 > 85 96 Au 0.75000000000000 0.75000000000000 0.83333333333333 196.967 > 85 97 O 0.37233745407724 0.32364133803138 0.16666666666667 15.999 > 97 98 O 0.87233745407724 0.32364133803138 0.16666666666667 15.999 > 97 99 O 0.37233745407724 0.82364133803138 0.16666666666667 15.999 > 97 100 O 0.87233745407724 0.82364133803138 0.16666666666667 15.999 > 97 101 O 0.37233745407724 0.32364133803138 0.50000000000000 15.999 > 97 102 O 0.87233745407724 0.32364133803138 0.50000000000000 15.999 > 97 103 O 0.37233745407724 0.82364133803138 0.50000000000000 15.999 > 97 104 O 0.87233745407724 0.82364133803138 0.50000000000000 15.999 > 97 105 O 0.37233745407724 0.32364133803138 0.83333333333333 15.999 > 97 106 O 0.87233745407724 0.32364133803138 0.83333333333333 15.999 > 97 107 O 0.37233745407724 0.82364133803138 0.83333333333333 15.999 > 97 108 O 0.87233745407724 0.82364133803138 0.83333333333333 15.999 > 97 109 O 0.12233745407724 0.42635866196862 0.00000000000000 15.999 > 109 110 O 0.62233745407724 0.42635866196862 0.00000000000000 15.999 > 109 111 O 0.12233745407724 0.92635866196862 0.00000000000000 15.999 > 109 112 O 0.62233745407724 0.92635866196862 0.00000000000000 15.999 > 109 113 O 0.12233745407724 0.42635866196862 0.33333333333333 15.999 > 109 114 O 0.62233745407724 0.42635866196862 0.33333333333333 15.999 > 109 115 O 0.12233745407724 0.92635866196862 0.33333333333333 15.999 > 109 116 O 0.62233745407724 0.92635866196862 0.33333333333333 15.999 > 109 117 O 0.12233745407724 0.42635866196862 0.66666666666667 15.999 > 109 118 O 0.62233745407724 0.42635866196862 0.66666666666667 15.999 > 109 119 O 0.12233745407724 0.92635866196862 0.66666666666667 15.999 > 109 120 O 0.62233745407724 0.92635866196862 0.66666666666667 15.999 > 109 121 O 0.37766254592276 0.07364133803138 0.00000000000000 15.999 > 121 122 O 0.87766254592276 0.07364133803138 0.00000000000000 15.999 > 121 123 O 0.37766254592276 0.57364133803138 0.00000000000000 15.999 > 121 124 O 0.87766254592276 0.57364133803138 0.00000000000000 15.999 > 121 125 O 0.37766254592276 0.07364133803138 0.33333333333333 15.999 > 121 126 O 0.87766254592276 0.07364133803138 0.33333333333333 15.999 > 121 127 O 0.37766254592276 0.57364133803138 0.33333333333333 15.999 > 121 128 O 0.87766254592276 0.57364133803138 0.33333333333333 15.999 > 121 129 O 0.37766254592276 0.07364133803138 0.66666666666667 15.999 > 121 130 O 0.87766254592276 0.07364133803138 0.66666666666667 15.999 > 121 131 O 0.37766254592276 0.57364133803138 0.66666666666667 15.999 > 121 132 O 0.87766254592276 0.57364133803138 0.66666666666667 15.999 > 121 133 O 0.12766254592276 0.17635866196862 0.16666666666667 15.999 > 133 134 O 0.62766254592276 0.17635866196862 0.16666666666667 15.999 > 133 135 O 0.12766254592276 0.67635866196862 0.16666666666667 15.999 > 133 136 O 0.62766254592276 0.67635866196862 0.16666666666667 15.999 > 133 137 O 0.12766254592276 0.17635866196862 0.50000000000000 15.999 > 133 138 O 0.62766254592276 0.17635866196862 0.50000000000000 15.999 > 133 139 O 0.12766254592276 0.67635866196862 0.50000000000000 15.999 > 133 140 O 0.62766254592276 0.67635866196862 0.50000000000000 15.999 > 133 141 O 0.12766254592276 0.17635866196862 0.83333333333333 15.999 > 133 142 O 0.62766254592276 0.17635866196862 0.83333333333333 15.999 > 133 143 O 0.12766254592276 0.67635866196862 0.83333333333333 15.999 > 133 144 O 0.62766254592276 0.67635866196862 0.83333333333333 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5716961 0.0000000 0.0000000 0.0000000 3.7710663 0.0000000 0.0000000 0.0000000 3.4184430 -------------------------- Born effective charges -------------------------- 1 K 1.4148395 -0.2955294 0.0000000 -0.0020534 0.9001294 0.0000000 0.0000000 0.0000000 1.2319850 2 K 1.4148395 0.2955294 0.0000000 0.0020534 0.9001294 0.0000000 0.0000000 0.0000000 1.2319850 3 Na 0.9605765 -0.0066086 0.0000000 0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 4 Na 0.9605765 -0.0066086 0.0000000 0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 5 Na 0.9605765 0.0066086 0.0000000 -0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 6 Na 0.9605765 0.0066086 0.0000000 -0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 7 Au 0.3413042 -1.5739401 0.0000000 -1.7043855 0.7001044 0.0000000 0.0000000 0.0000000 -1.0567910 8 Au 0.3413042 1.5739401 0.0000000 1.7043855 0.7001044 0.0000000 0.0000000 0.0000000 -1.0567910 9 O -1.8386484 -0.6794950 0.0000000 -0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 10 O -1.8386484 0.6794950 0.0000000 0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 11 O -1.8386484 0.6794950 0.0000000 0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 12 O -1.8386484 -0.6794950 0.0000000 -0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:36:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:36:40]------------------------- 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: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.477523990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.100467450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.928342650000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 3 Na 0.91608035449465 0.22927360820467 0.50000000000000 22.990 4 Na 0.08391964550535 0.77072639179533 0.50000000000000 22.990 5 Na 0.41608035449465 0.27072639179533 0.00000000000000 22.990 6 Na 0.58391964550535 0.72927360820467 0.00000000000000 22.990 7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 9 O 0.74467490815449 0.64728267606276 0.50000000000000 15.999 10 O 0.24467490815449 0.85271732393724 0.00000000000000 15.999 11 O 0.75532509184551 0.14728267606276 0.00000000000000 15.999 12 O 0.25532509184551 0.35271732393724 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.955047980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.200934900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785027950000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.33333333333333 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.33333333333333 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.33333333333333 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.33333333333333 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.66666666666667 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.66666666666667 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.66666666666667 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.66666666666667 39.098 > 1 13 K 0.25000000000000 0.00000000000000 0.16666666666667 39.098 > 13 14 K 0.75000000000000 0.00000000000000 0.16666666666667 39.098 > 13 15 K 0.25000000000000 0.50000000000000 0.16666666666667 39.098 > 13 16 K 0.75000000000000 0.50000000000000 0.16666666666667 39.098 > 13 17 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 13 18 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 13 19 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 13 20 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 13 21 K 0.25000000000000 0.00000000000000 0.83333333333333 39.098 > 13 22 K 0.75000000000000 0.00000000000000 0.83333333333333 39.098 > 13 23 K 0.25000000000000 0.50000000000000 0.83333333333333 39.098 > 13 24 K 0.75000000000000 0.50000000000000 0.83333333333333 39.098 > 13 25 Na 0.45804017724732 0.11463680410233 0.16666666666667 22.990 > 25 26 Na 0.95804017724732 0.11463680410233 0.16666666666667 22.990 > 25 27 Na 0.45804017724732 0.61463680410233 0.16666666666667 22.990 > 25 28 Na 0.95804017724732 0.61463680410233 0.16666666666667 22.990 > 25 29 Na 0.45804017724732 0.11463680410233 0.50000000000000 22.990 > 25 30 Na 0.95804017724732 0.11463680410233 0.50000000000000 22.990 > 25 31 Na 0.45804017724732 0.61463680410233 0.50000000000000 22.990 > 25 32 Na 0.95804017724732 0.61463680410233 0.50000000000000 22.990 > 25 33 Na 0.45804017724732 0.11463680410233 0.83333333333333 22.990 > 25 34 Na 0.95804017724732 0.11463680410233 0.83333333333333 22.990 > 25 35 Na 0.45804017724732 0.61463680410233 0.83333333333333 22.990 > 25 36 Na 0.95804017724732 0.61463680410233 0.83333333333333 22.990 > 25 37 Na 0.04195982275268 0.38536319589767 0.16666666666667 22.990 > 37 38 Na 0.54195982275268 0.38536319589767 0.16666666666667 22.990 > 37 39 Na 0.04195982275268 0.88536319589767 0.16666666666667 22.990 > 37 40 Na 0.54195982275268 0.88536319589767 0.16666666666667 22.990 > 37 41 Na 0.04195982275268 0.38536319589767 0.50000000000000 22.990 > 37 42 Na 0.54195982275268 0.38536319589767 0.50000000000000 22.990 > 37 43 Na 0.04195982275268 0.88536319589767 0.50000000000000 22.990 > 37 44 Na 0.54195982275268 0.88536319589767 0.50000000000000 22.990 > 37 45 Na 0.04195982275268 0.38536319589767 0.83333333333333 22.990 > 37 46 Na 0.54195982275268 0.38536319589767 0.83333333333333 22.990 > 37 47 Na 0.04195982275268 0.88536319589767 0.83333333333333 22.990 > 37 48 Na 0.54195982275268 0.88536319589767 0.83333333333333 22.990 > 37 49 Na 0.20804017724732 0.13536319589767 0.00000000000000 22.990 > 49 50 Na 0.70804017724732 0.13536319589767 0.00000000000000 22.990 > 49 51 Na 0.20804017724732 0.63536319589767 0.00000000000000 22.990 > 49 52 Na 0.70804017724732 0.63536319589767 0.00000000000000 22.990 > 49 53 Na 0.20804017724732 0.13536319589767 0.33333333333333 22.990 > 49 54 Na 0.70804017724732 0.13536319589767 0.33333333333333 22.990 > 49 55 Na 0.20804017724732 0.63536319589767 0.33333333333333 22.990 > 49 56 Na 0.70804017724732 0.63536319589767 0.33333333333333 22.990 > 49 57 Na 0.20804017724732 0.13536319589767 0.66666666666667 22.990 > 49 58 Na 0.70804017724732 0.13536319589767 0.66666666666667 22.990 > 49 59 Na 0.20804017724732 0.63536319589767 0.66666666666667 22.990 > 49 60 Na 0.70804017724732 0.63536319589767 0.66666666666667 22.990 > 49 61 Na 0.29195982275268 0.36463680410233 0.00000000000000 22.990 > 61 62 Na 0.79195982275268 0.36463680410233 0.00000000000000 22.990 > 61 63 Na 0.29195982275268 0.86463680410233 0.00000000000000 22.990 > 61 64 Na 0.79195982275268 0.86463680410233 0.00000000000000 22.990 > 61 65 Na 0.29195982275268 0.36463680410233 0.33333333333333 22.990 > 61 66 Na 0.79195982275268 0.36463680410233 0.33333333333333 22.990 > 61 67 Na 0.29195982275268 0.86463680410233 0.33333333333333 22.990 > 61 68 Na 0.79195982275268 0.86463680410233 0.33333333333333 22.990 > 61 69 Na 0.29195982275268 0.36463680410233 0.66666666666667 22.990 > 61 70 Na 0.79195982275268 0.36463680410233 0.66666666666667 22.990 > 61 71 Na 0.29195982275268 0.86463680410233 0.66666666666667 22.990 > 61 72 Na 0.79195982275268 0.86463680410233 0.66666666666667 22.990 > 61 73 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 73 76 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 73 78 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 73 79 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 73 80 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 73 81 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 73 82 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 73 83 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 73 84 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 73 85 Au 0.25000000000000 0.25000000000000 0.16666666666667 196.967 > 85 86 Au 0.75000000000000 0.25000000000000 0.16666666666667 196.967 > 85 87 Au 0.25000000000000 0.75000000000000 0.16666666666667 196.967 > 85 88 Au 0.75000000000000 0.75000000000000 0.16666666666667 196.967 > 85 89 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 85 90 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 85 91 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 85 92 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 85 93 Au 0.25000000000000 0.25000000000000 0.83333333333333 196.967 > 85 94 Au 0.75000000000000 0.25000000000000 0.83333333333333 196.967 > 85 95 Au 0.25000000000000 0.75000000000000 0.83333333333333 196.967 > 85 96 Au 0.75000000000000 0.75000000000000 0.83333333333333 196.967 > 85 97 O 0.37233745407724 0.32364133803138 0.16666666666667 15.999 > 97 98 O 0.87233745407724 0.32364133803138 0.16666666666667 15.999 > 97 99 O 0.37233745407724 0.82364133803138 0.16666666666667 15.999 > 97 100 O 0.87233745407724 0.82364133803138 0.16666666666667 15.999 > 97 101 O 0.37233745407724 0.32364133803138 0.50000000000000 15.999 > 97 102 O 0.87233745407724 0.32364133803138 0.50000000000000 15.999 > 97 103 O 0.37233745407724 0.82364133803138 0.50000000000000 15.999 > 97 104 O 0.87233745407724 0.82364133803138 0.50000000000000 15.999 > 97 105 O 0.37233745407724 0.32364133803138 0.83333333333333 15.999 > 97 106 O 0.87233745407724 0.32364133803138 0.83333333333333 15.999 > 97 107 O 0.37233745407724 0.82364133803138 0.83333333333333 15.999 > 97 108 O 0.87233745407724 0.82364133803138 0.83333333333333 15.999 > 97 109 O 0.12233745407724 0.42635866196862 0.00000000000000 15.999 > 109 110 O 0.62233745407724 0.42635866196862 0.00000000000000 15.999 > 109 111 O 0.12233745407724 0.92635866196862 0.00000000000000 15.999 > 109 112 O 0.62233745407724 0.92635866196862 0.00000000000000 15.999 > 109 113 O 0.12233745407724 0.42635866196862 0.33333333333333 15.999 > 109 114 O 0.62233745407724 0.42635866196862 0.33333333333333 15.999 > 109 115 O 0.12233745407724 0.92635866196862 0.33333333333333 15.999 > 109 116 O 0.62233745407724 0.92635866196862 0.33333333333333 15.999 > 109 117 O 0.12233745407724 0.42635866196862 0.66666666666667 15.999 > 109 118 O 0.62233745407724 0.42635866196862 0.66666666666667 15.999 > 109 119 O 0.12233745407724 0.92635866196862 0.66666666666667 15.999 > 109 120 O 0.62233745407724 0.92635866196862 0.66666666666667 15.999 > 109 121 O 0.37766254592276 0.07364133803138 0.00000000000000 15.999 > 121 122 O 0.87766254592276 0.07364133803138 0.00000000000000 15.999 > 121 123 O 0.37766254592276 0.57364133803138 0.00000000000000 15.999 > 121 124 O 0.87766254592276 0.57364133803138 0.00000000000000 15.999 > 121 125 O 0.37766254592276 0.07364133803138 0.33333333333333 15.999 > 121 126 O 0.87766254592276 0.07364133803138 0.33333333333333 15.999 > 121 127 O 0.37766254592276 0.57364133803138 0.33333333333333 15.999 > 121 128 O 0.87766254592276 0.57364133803138 0.33333333333333 15.999 > 121 129 O 0.37766254592276 0.07364133803138 0.66666666666667 15.999 > 121 130 O 0.87766254592276 0.07364133803138 0.66666666666667 15.999 > 121 131 O 0.37766254592276 0.57364133803138 0.66666666666667 15.999 > 121 132 O 0.87766254592276 0.57364133803138 0.66666666666667 15.999 > 121 133 O 0.12766254592276 0.17635866196862 0.16666666666667 15.999 > 133 134 O 0.62766254592276 0.17635866196862 0.16666666666667 15.999 > 133 135 O 0.12766254592276 0.67635866196862 0.16666666666667 15.999 > 133 136 O 0.62766254592276 0.67635866196862 0.16666666666667 15.999 > 133 137 O 0.12766254592276 0.17635866196862 0.50000000000000 15.999 > 133 138 O 0.62766254592276 0.17635866196862 0.50000000000000 15.999 > 133 139 O 0.12766254592276 0.67635866196862 0.50000000000000 15.999 > 133 140 O 0.62766254592276 0.67635866196862 0.50000000000000 15.999 > 133 141 O 0.12766254592276 0.17635866196862 0.83333333333333 15.999 > 133 142 O 0.62766254592276 0.17635866196862 0.83333333333333 15.999 > 133 143 O 0.12766254592276 0.67635866196862 0.83333333333333 15.999 > 133 144 O 0.62766254592276 0.67635866196862 0.83333333333333 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5716961 0.0000000 0.0000000 0.0000000 3.7710663 0.0000000 0.0000000 0.0000000 3.4184430 -------------------------- Born effective charges -------------------------- 1 K 1.4148395 -0.2955294 0.0000000 -0.0020534 0.9001294 0.0000000 0.0000000 0.0000000 1.2319850 2 K 1.4148395 0.2955294 0.0000000 0.0020534 0.9001294 0.0000000 0.0000000 0.0000000 1.2319850 3 Na 0.9605765 -0.0066086 0.0000000 0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 4 Na 0.9605765 -0.0066086 0.0000000 0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 5 Na 0.9605765 0.0066086 0.0000000 -0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 6 Na 0.9605765 0.0066086 0.0000000 -0.0784206 1.2217620 0.0000000 0.0000000 0.0000000 0.9839920 7 Au 0.3413042 -1.5739401 0.0000000 -1.7043855 0.7001044 0.0000000 0.0000000 0.0000000 -1.0567910 8 Au 0.3413042 1.5739401 0.0000000 1.7043855 0.7001044 0.0000000 0.0000000 0.0000000 -1.0567910 9 O -1.8386484 -0.6794950 0.0000000 -0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 10 O -1.8386484 0.6794950 0.0000000 0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 11 O -1.8386484 0.6794950 0.0000000 0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 12 O -1.8386484 -0.6794950 0.0000000 -0.9059600 -2.0218789 0.0000000 0.0000000 0.0000000 -1.0715890 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 5 13 ] 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: 0.69, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 0.000 0.000) 0.000 7.359 ( 0.000 0.000 0.000) 0.000 7.905 ( 0.000 0.000 0.000) 0.000 8.574 ( 0.000 0.000 0.000) 0.000 8.622 ( 0.000 0.000 0.000) 0.000 9.134 ( 0.000 0.000 0.000) 0.000 9.182 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 10.035 ( 0.000 0.000 0.000) 0.000 10.073 ( 0.000 0.000 0.000) 0.000 16.526 ( 0.000 0.000 0.000) 0.000 17.703 ( 0.000 0.000 0.000) 0.000 17.831 ( 0.000 0.000 0.000) 0.000 18.258 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 21.980 0.000 0.000) 21.980 0.561 ( 26.560 0.000 0.000) 26.560 0.716 ( 33.728 0.000 0.000) 33.728 1.639 ( 5.748 0.000 0.000) 5.748 1.832 ( 1.098 0.000 0.000) 1.098 1.872 ( -3.227 0.000 0.000) 3.227 2.271 ( -9.143 0.000 0.000) 9.143 2.982 ( 0.156 0.000 0.000) 0.156 3.055 ( -7.200 0.000 0.000) 7.200 3.155 ( 12.855 0.000 0.000) 12.855 3.434 ( -3.148 0.000 0.000) 3.148 3.542 ( 2.420 0.000 0.000) 2.420 3.957 ( -7.769 0.000 0.000) 7.769 4.201 ( -1.743 0.000 0.000) 1.743 4.428 ( -23.035 0.000 0.000) 23.035 4.439 ( -3.177 0.000 0.000) 3.177 4.665 ( 2.281 0.000 0.000) 2.281 4.700 ( -5.537 0.000 0.000) 5.537 5.030 ( 9.818 0.000 0.000) 9.818 5.306 ( -1.705 0.000 0.000) 1.705 5.453 ( 23.355 0.000 0.000) 23.355 5.988 ( -1.086 0.000 0.000) 1.086 6.207 ( -10.607 0.000 0.000) 10.607 7.324 ( -4.088 0.000 0.000) 4.088 7.894 ( -0.780 0.000 0.000) 0.780 8.575 ( -3.284 0.000 0.000) 3.284 9.162 ( 1.692 0.000 0.000) 1.692 9.179 ( -0.242 0.000 0.000) 0.242 9.215 ( -0.447 0.000 0.000) 0.447 9.390 ( 0.141 0.000 0.000) 0.141 10.042 ( 0.618 0.000 0.000) 0.618 10.077 ( 0.391 0.000 0.000) 0.391 16.571 ( 4.424 0.000 0.000) 4.424 17.796 ( -3.411 0.000 0.000) 3.411 18.229 ( -2.528 0.000 0.000) 2.528 18.959 ( -4.600 0.000 0.000) 4.600 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 20.633 0.000 0.000) 20.633 1.056 ( 21.717 0.000 0.000) 21.717 1.316 ( 22.643 0.000 0.000) 22.643 1.754 ( -6.488 0.000 0.000) 6.488 1.798 ( 9.504 0.000 0.000) 9.504 1.856 ( 1.051 0.000 0.000) 1.051 2.152 ( -0.952 0.000 0.000) 0.952 2.838 ( -13.936 0.000 0.000) 13.936 2.984 ( 0.051 0.000 0.000) 0.051 3.342 ( -5.710 0.000 0.000) 5.710 3.456 ( 16.345 0.000 0.000) 16.345 3.616 ( 4.900 0.000 0.000) 4.900 3.778 ( -9.231 0.000 0.000) 9.231 3.906 ( -21.115 0.000 0.000) 21.115 4.256 ( 0.381 0.000 0.000) 0.381 4.347 ( -5.727 0.000 0.000) 5.727 4.590 ( -5.448 0.000 0.000) 5.448 4.731 ( 4.193 0.000 0.000) 4.193 5.171 ( 1.819 0.000 0.000) 1.819 5.255 ( -3.336 0.000 0.000) 3.336 5.856 ( 11.836 0.000 0.000) 11.836 5.963 ( -11.021 0.000 0.000) 11.021 5.993 ( 6.002 0.000 0.000) 6.002 7.177 ( -10.114 0.000 0.000) 10.114 7.894 ( 1.318 0.000 0.000) 1.318 8.531 ( -1.066 0.000 0.000) 1.066 9.171 ( -0.877 0.000 0.000) 0.877 9.173 ( -0.310 0.000 0.000) 0.310 9.202 ( -0.710 0.000 0.000) 0.710 9.384 ( -0.999 0.000 0.000) 0.999 10.058 ( 0.966 0.000 0.000) 0.966 10.087 ( 0.544 0.000 0.000) 0.544 16.700 ( 8.029 0.000 0.000) 8.029 17.694 ( -6.539 0.000 0.000) 6.539 18.176 ( -2.091 0.000 0.000) 2.091 18.824 ( -8.505 0.000 0.000) 8.505 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 17.762 0.000 0.000) 17.762 1.422 ( 13.863 0.000 0.000) 13.863 1.453 ( -2.644 0.000 0.000) 2.644 1.817 ( 8.003 0.000 0.000) 8.003 1.859 ( -1.250 0.000 0.000) 1.250 1.999 ( 9.324 0.000 0.000) 9.324 2.238 ( 8.328 0.000 0.000) 8.328 2.512 ( -17.002 0.000 0.000) 17.002 2.987 ( 0.437 0.000 0.000) 0.437 3.212 ( -6.693 0.000 0.000) 6.693 3.536 ( -14.249 0.000 0.000) 14.249 3.595 ( -8.717 0.000 0.000) 8.717 3.738 ( 6.903 0.000 0.000) 6.903 3.811 ( 18.546 0.000 0.000) 18.546 4.213 ( -7.362 0.000 0.000) 7.362 4.280 ( 1.721 0.000 0.000) 1.721 4.481 ( -5.124 0.000 0.000) 5.124 4.830 ( 5.458 0.000 0.000) 5.458 5.028 ( -15.284 0.000 0.000) 15.284 5.173 ( -4.728 0.000 0.000) 4.728 5.846 ( -0.717 0.000 0.000) 0.717 5.895 ( -0.914 0.000 0.000) 0.914 6.267 ( 13.970 0.000 0.000) 13.970 6.944 ( -12.009 0.000 0.000) 12.009 7.969 ( 6.342 0.000 0.000) 6.342 8.498 ( -3.456 0.000 0.000) 3.456 9.148 ( -0.489 0.000 0.000) 0.489 9.168 ( -0.152 0.000 0.000) 0.152 9.188 ( -0.712 0.000 0.000) 0.712 9.344 ( -3.044 0.000 0.000) 3.044 10.078 ( 0.927 0.000 0.000) 0.927 10.097 ( 0.365 0.000 0.000) 0.365 16.888 ( 10.319 0.000 0.000) 10.319 17.535 ( -9.071 0.000 0.000) 9.071 18.166 ( 1.555 0.000 0.000) 1.555 18.626 ( -10.569 0.000 0.000) 10.569 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 6.801 0.000 0.000) 6.801 1.589 ( 1.453 0.000 0.000) 1.453 1.591 ( 12.779 0.000 0.000) 12.779 1.786 ( -6.378 0.000 0.000) 6.378 1.916 ( 3.320 0.000 0.000) 3.320 2.039 ( -8.250 0.000 0.000) 8.250 2.319 ( 2.371 0.000 0.000) 2.371 2.367 ( 1.662 0.000 0.000) 1.662 3.012 ( 2.302 0.000 0.000) 2.302 3.088 ( -5.187 0.000 0.000) 5.187 3.367 ( -1.806 0.000 0.000) 1.806 3.433 ( -6.719 0.000 0.000) 6.719 3.890 ( 7.975 0.000 0.000) 7.975 4.055 ( -8.099 0.000 0.000) 8.099 4.205 ( 19.717 0.000 0.000) 19.717 4.328 ( 3.617 0.000 0.000) 3.617 4.386 ( -4.178 0.000 0.000) 4.178 4.642 ( -20.890 0.000 0.000) 20.890 4.947 ( 5.945 0.000 0.000) 5.945 5.066 ( -5.663 0.000 0.000) 5.663 5.863 ( 1.119 0.000 0.000) 1.119 5.879 ( -0.628 0.000 0.000) 0.628 6.510 ( 10.401 0.000 0.000) 10.401 6.715 ( -10.424 0.000 0.000) 10.424 8.146 ( 10.605 0.000 0.000) 10.605 8.362 ( -9.591 0.000 0.000) 9.591 9.168 ( 0.160 0.000 0.000) 0.160 9.175 ( -0.493 0.000 0.000) 0.493 9.178 ( 3.411 0.000 0.000) 3.411 9.264 ( -4.508 0.000 0.000) 4.508 10.094 ( 0.569 0.000 0.000) 0.569 10.100 ( -0.066 0.000 0.000) 0.066 17.109 ( 11.177 0.000 0.000) 11.177 17.333 ( -10.700 0.000 0.000) 10.700 18.247 ( 6.332 0.000 0.000) 6.332 18.414 ( -9.817 0.000 0.000) 9.817 ======================= Grid point 9 (6/105) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 22.299 0.000) 22.299 0.545 ( 0.000 26.867 0.000) 26.867 0.548 ( 0.000 26.657 0.000) 26.657 1.614 ( 0.000 -4.730 0.000) 4.730 1.659 ( 0.000 -14.669 0.000) 14.669 1.809 ( 0.000 -10.298 0.000) 10.298 2.402 ( 0.000 1.286 0.000) 1.286 2.869 ( 0.000 -10.674 0.000) 10.674 3.080 ( 0.000 8.414 0.000) 8.414 3.483 ( 0.000 -3.428 0.000) 3.428 3.532 ( 0.000 6.745 0.000) 6.745 3.643 ( 0.000 7.900 0.000) 7.900 4.086 ( 0.000 -5.165 0.000) 5.165 4.117 ( 0.000 2.128 0.000) 2.128 4.275 ( 0.000 -13.388 0.000) 13.388 4.297 ( 0.000 -3.126 0.000) 3.126 4.814 ( 0.000 10.951 0.000) 10.951 4.916 ( 0.000 4.879 0.000) 4.879 5.040 ( 0.000 2.988 0.000) 2.988 5.225 ( 0.000 1.782 0.000) 1.782 5.287 ( 0.000 -3.636 0.000) 3.636 5.697 ( 0.000 -8.061 0.000) 8.061 6.436 ( 0.000 10.071 0.000) 10.071 7.238 ( 0.000 -11.893 0.000) 11.893 8.018 ( 0.000 9.245 0.000) 9.245 8.524 ( 0.000 -4.824 0.000) 4.824 9.149 ( 0.000 1.275 0.000) 1.275 9.186 ( 0.000 0.374 0.000) 0.374 9.216 ( 0.000 -0.462 0.000) 0.462 9.216 ( 0.000 -0.320 0.000) 0.320 10.039 ( 0.000 0.358 0.000) 0.358 10.069 ( 0.000 -0.347 0.000) 0.347 17.720 ( 0.000 1.635 0.000) 1.635 17.823 ( 0.000 -0.767 0.000) 0.767 18.266 ( 0.000 0.846 0.000) 0.846 18.373 ( 0.000 -1.614 0.000) 1.614 ======================= Grid point 10 (7/105) ======================= q-point: ( 0.11 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 16.396 -0.069 0.000) 16.396 0.629 ( 15.444 15.350 0.000) 21.774 1.052 ( 22.164 17.738 0.000) 28.388 1.648 ( 3.931 -1.578 0.000) 4.236 1.658 ( -9.546 -16.398 0.000) 18.974 1.686 ( 2.555 -13.383 0.000) 13.625 2.352 ( -3.823 7.119 0.000) 8.081 2.937 ( 3.860 -9.273 0.000) 10.044 3.062 ( -1.669 6.881 0.000) 7.081 3.428 ( -4.269 -2.156 0.000) 4.782 3.476 ( -4.326 18.978 0.000) 19.465 3.583 ( 3.900 5.755 0.000) 6.952 4.007 ( -8.162 4.311 0.000) 9.231 4.173 ( 1.945 -6.678 0.000) 6.956 4.217 ( -10.041 -6.352 0.000) 11.882 4.275 ( -0.100 -11.967 0.000) 11.967 4.810 ( -0.250 10.087 0.000) 10.090 4.866 ( -7.166 8.424 0.000) 11.060 5.101 ( 0.741 5.344 0.000) 5.395 5.270 ( -1.706 -3.638 0.000) 4.018 5.379 ( 22.079 -5.875 0.000) 22.847 5.713 ( -2.413 -14.192 0.000) 14.396 6.404 ( -4.831 11.202 0.000) 12.199 7.178 ( -4.586 -12.139 0.000) 12.977 8.005 ( -0.556 9.814 0.000) 9.829 8.558 ( 0.097 -3.344 0.000) 3.345 9.154 ( 2.117 -0.255 0.000) 2.132 9.183 ( -0.258 0.358 0.000) 0.441 9.212 ( -0.423 -0.297 0.000) 0.517 9.277 ( 2.169 -5.154 0.000) 5.592 10.045 ( 0.592 0.332 0.000) 0.678 10.074 ( 0.408 -0.330 0.000) 0.525 17.078 ( -22.442 28.399 0.000) 36.196 17.762 ( -5.494 -3.440 0.000) 6.482 18.258 ( -1.036 2.876 0.000) 3.057 18.735 ( 7.802 -14.848 0.000) 16.773 ======================= Grid point 11 (8/105) ======================= q-point: ( 0.22 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 27.317 -13.714 0.000) 30.566 0.980 ( 18.111 9.082 0.000) 20.261 1.306 ( -1.046 -12.390 0.000) 12.434 1.602 ( 9.096 -1.582 0.000) 9.232 1.751 ( 3.465 -9.930 0.000) 10.518 1.783 ( 8.916 -2.127 0.000) 9.167 2.314 ( 0.471 12.384 0.000) 12.393 2.887 ( -9.177 -0.239 0.000) 9.180 3.018 ( -2.441 3.379 0.000) 4.168 3.318 ( -6.445 -2.933 0.000) 7.081 3.540 ( 7.482 9.871 0.000) 12.386 3.681 ( 5.698 6.695 0.000) 8.792 3.800 ( -11.121 2.921 0.000) 11.499 3.965 ( -12.014 3.903 0.000) 12.632 4.198 ( 1.046 -5.237 0.000) 5.341 4.260 ( -1.671 -7.643 0.000) 7.824 4.675 ( -9.258 7.778 0.000) 12.091 4.815 ( 0.947 7.088 0.000) 7.151 5.163 ( -1.219 -1.575 0.000) 1.991 5.219 ( -3.279 -3.579 0.000) 4.854 5.624 ( -3.147 -12.909 0.000) 13.287 5.813 ( 20.073 -8.822 0.000) 21.926 6.277 ( -6.294 14.341 0.000) 15.662 7.053 ( -7.843 -10.931 0.000) 13.454 8.005 ( 0.782 10.137 0.000) 10.167 8.544 ( -0.840 -0.074 0.000) 0.843 9.177 ( -0.342 0.309 0.000) 0.461 9.177 ( -0.677 0.366 0.000) 0.769 9.200 ( -0.666 -0.230 0.000) 0.705 9.296 ( 0.251 -6.855 0.000) 6.859 10.061 ( 0.918 0.258 0.000) 0.954 10.084 ( 0.577 -0.279 0.000) 0.641 16.891 ( -0.268 15.893 0.000) 15.895 17.629 ( -7.063 -6.267 0.000) 9.443 18.221 ( -2.310 4.375 0.000) 4.948 18.726 ( -5.868 -8.799 0.000) 10.576 ======================= Grid point 12 (9/105) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 4.209 -11.870 0.000) 12.594 1.334 ( 16.267 5.511 0.000) 17.175 1.342 ( 19.035 -7.900 0.000) 20.609 1.806 ( 1.349 -5.262 0.000) 5.433 1.819 ( 8.797 1.063 0.000) 8.860 1.999 ( 11.887 -1.744 0.000) 12.015 2.356 ( 2.794 9.662 0.000) 10.057 2.608 ( -17.228 6.644 0.000) 18.465 2.974 ( -1.578 -0.459 0.000) 1.643 3.176 ( -7.244 -3.710 0.000) 8.139 3.473 ( -10.560 -0.448 0.000) 10.570 3.688 ( -8.547 6.914 0.000) 10.994 3.810 ( 6.854 6.790 0.000) 9.648 3.893 ( 10.599 4.597 0.000) 11.553 4.200 ( -4.292 -1.803 0.000) 4.655 4.229 ( 2.237 -4.909 0.000) 5.395 4.505 ( -7.558 2.588 0.000) 7.989 4.856 ( 3.183 2.740 0.000) 4.200 4.952 ( -17.110 -7.495 0.000) 18.680 5.139 ( -4.506 -3.281 0.000) 5.575 5.675 ( 6.839 -3.788 0.000) 7.819 6.126 ( 0.169 -0.562 0.000) 0.586 6.214 ( 10.111 6.412 0.000) 11.972 6.875 ( -9.163 -6.651 0.000) 11.323 8.054 ( 4.494 8.183 0.000) 9.336 8.506 ( -3.759 -0.034 0.000) 3.759 9.151 ( -0.815 0.233 0.000) 0.848 9.171 ( -0.200 0.227 0.000) 0.303 9.186 ( -0.654 -0.129 0.000) 0.667 9.284 ( -1.625 -5.104 0.000) 5.356 10.080 ( 0.868 0.152 0.000) 0.881 10.095 ( 0.413 -0.197 0.000) 0.457 16.969 ( 6.754 7.469 0.000) 10.071 17.482 ( -7.547 -5.204 0.000) 9.168 18.186 ( -0.432 2.209 0.000) 2.251 18.559 ( -9.652 -6.303 0.000) 11.528 ======================= Grid point 13 (10/105) ======================= q-point: ( 0.44 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 12.639 -0.150 0.000) 12.640 1.595 ( 4.012 -0.342 0.000) 4.027 1.620 ( 11.368 2.713 0.000) 11.688 1.781 ( -4.366 -0.693 0.000) 4.421 1.955 ( 6.352 4.010 0.000) 7.512 2.159 ( -7.518 8.627 0.000) 11.443 2.296 ( -0.098 -1.045 0.000) 1.050 2.388 ( -2.107 1.583 0.000) 2.635 2.970 ( 1.542 -3.243 0.000) 3.591 3.042 ( -5.435 -4.082 0.000) 6.797 3.356 ( 0.679 0.301 0.000) 0.743 3.482 ( -9.907 3.747 0.000) 10.592 3.953 ( 7.096 5.588 0.000) 9.032 4.091 ( -6.282 2.849 0.000) 6.897 4.172 ( 14.222 -3.486 0.000) 14.643 4.302 ( 5.816 -2.939 0.000) 6.516 4.366 ( -6.163 -1.400 0.000) 6.321 4.576 ( -18.307 -5.648 0.000) 19.158 4.939 ( 4.745 -0.626 0.000) 4.787 5.040 ( -5.103 -2.453 0.000) 5.662 5.840 ( 8.679 2.650 0.000) 9.075 6.009 ( -7.627 6.841 0.000) 10.245 6.478 ( 11.766 -2.180 0.000) 11.966 6.688 ( -9.413 -2.958 0.000) 9.866 8.191 ( 8.632 4.254 0.000) 9.623 8.376 ( -8.662 0.905 0.000) 8.709 9.169 ( 2.459 -0.832 0.000) 2.596 9.170 ( 0.100 0.118 0.000) 0.154 9.175 ( -0.429 -0.007 0.000) 0.429 9.232 ( -3.245 -2.893 0.000) 4.347 10.094 ( 0.506 0.030 0.000) 0.507 10.099 ( -0.008 -0.090 0.000) 0.091 17.134 ( 9.002 2.468 0.000) 9.334 17.317 ( -8.743 -1.563 0.000) 8.882 18.225 ( 4.543 -1.679 0.000) 4.843 18.365 ( -8.803 -4.526 0.000) 9.898 ======================= Grid point 18 (11/105) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 21.910 0.000) 21.910 1.029 ( 0.000 20.789 0.000) 20.789 1.043 ( 0.000 22.071 0.000) 22.071 1.302 ( 0.000 -20.270 0.000) 20.270 1.443 ( 0.000 -11.926 0.000) 11.926 1.523 ( 0.000 -17.453 0.000) 17.453 2.476 ( 0.000 6.419 0.000) 6.419 2.649 ( 0.000 -10.577 0.000) 10.577 3.250 ( 0.000 7.961 0.000) 7.961 3.388 ( 0.000 -5.989 0.000) 5.989 3.727 ( 0.000 12.457 0.000) 12.457 3.803 ( 0.000 7.930 0.000) 7.930 3.955 ( 0.000 -7.421 0.000) 7.421 3.998 ( 0.000 -14.243 0.000) 14.243 4.171 ( 0.000 3.141 0.000) 3.141 4.235 ( 0.000 -3.183 0.000) 3.183 5.012 ( 0.000 4.168 0.000) 4.168 5.019 ( 0.000 9.459 0.000) 9.459 5.067 ( 0.000 -0.995 0.000) 0.995 5.182 ( 0.000 -6.889 0.000) 6.889 5.321 ( 0.000 8.052 0.000) 8.052 5.510 ( 0.000 -10.163 0.000) 10.163 6.681 ( 0.000 13.940 0.000) 13.940 6.968 ( 0.000 -14.613 0.000) 14.613 8.214 ( 0.000 9.848 0.000) 9.848 8.394 ( 0.000 -8.090 0.000) 8.090 9.177 ( 0.000 1.435 0.000) 1.435 9.196 ( 0.000 0.579 0.000) 0.579 9.202 ( 0.000 -0.986 0.000) 0.986 9.207 ( 0.000 -0.545 0.000) 0.545 10.048 ( 0.000 0.575 0.000) 0.575 10.060 ( 0.000 -0.568 0.000) 0.568 17.760 ( 0.000 2.200 0.000) 2.200 17.800 ( 0.000 -1.649 0.000) 1.649 18.292 ( 0.000 1.764 0.000) 1.764 18.333 ( 0.000 -2.253 0.000) 2.253 ======================= Grid point 19 (12/105) ======================= q-point: ( 0.11 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -14.170 24.202 0.000) 28.045 0.980 ( 9.139 19.119 0.000) 21.191 1.127 ( -12.614 -19.680 0.000) 23.376 1.359 ( 5.362 -18.564 0.000) 19.322 1.452 ( 10.501 7.515 0.000) 12.914 1.606 ( 5.138 -5.155 0.000) 7.278 2.518 ( 2.923 9.551 0.000) 9.988 2.726 ( 5.494 -11.147 0.000) 12.427 3.209 ( -3.785 7.332 0.000) 8.251 3.342 ( -4.280 -5.923 0.000) 7.307 3.768 ( 3.698 11.903 0.000) 12.464 3.773 ( -1.037 11.748 0.000) 11.794 3.974 ( -0.087 -9.057 0.000) 9.057 4.022 ( 2.235 -13.198 0.000) 13.386 4.112 ( -5.519 3.931 0.000) 6.776 4.173 ( -5.264 -2.053 0.000) 5.650 5.005 ( -1.325 9.192 0.000) 9.287 5.020 ( -0.108 7.470 0.000) 7.471 5.145 ( -0.298 -3.502 0.000) 3.514 5.165 ( -1.648 -6.830 0.000) 7.026 5.325 ( 7.663 3.681 0.000) 8.502 5.478 ( -2.566 -10.090 0.000) 10.411 6.641 ( -3.895 12.961 0.000) 13.533 6.911 ( -4.727 -14.012 0.000) 14.788 8.224 ( 1.042 11.379 0.000) 11.427 8.431 ( 2.602 -8.978 0.000) 9.347 9.169 ( 0.173 1.720 0.000) 1.729 9.192 ( -0.303 0.550 0.000) 0.628 9.203 ( -0.366 -0.512 0.000) 0.629 9.212 ( -0.076 -2.390 0.000) 2.391 10.054 ( 0.527 0.537 0.000) 0.752 10.065 ( 0.457 -0.536 0.000) 0.704 17.469 ( -17.971 13.111 0.000) 22.245 17.660 ( -10.654 -6.995 0.000) 12.745 18.343 ( 2.590 5.847 0.000) 6.395 18.494 ( 7.153 -9.574 0.000) 11.951 ======================= Grid point 20 (13/105) ======================= q-point: ( 0.22 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 18.199 1.512 0.000) 18.262 0.928 ( -1.720 -19.361 0.000) 19.437 1.215 ( 13.148 13.880 0.000) 19.119 1.502 ( 8.129 -14.323 0.000) 16.469 1.668 ( 10.076 4.559 0.000) 11.060 1.742 ( 8.437 -2.626 0.000) 8.836 2.562 ( 0.886 12.030 0.000) 12.062 2.777 ( -1.613 -9.281 0.000) 9.420 3.110 ( -5.616 5.590 0.000) 7.924 3.227 ( -6.777 -5.796 0.000) 8.917 3.790 ( 0.637 12.160 0.000) 12.177 3.862 ( 5.282 10.717 0.000) 11.948 3.878 ( -7.536 3.369 0.000) 8.254 4.005 ( -6.834 -0.003 0.000) 6.834 4.069 ( -2.068 -7.168 0.000) 7.461 4.077 ( 2.828 -10.441 0.000) 10.817 4.863 ( -12.519 10.535 0.000) 16.362 4.971 ( -1.875 8.064 0.000) 8.279 5.064 ( -10.211 -8.666 0.000) 13.393 5.118 ( -2.962 -6.498 0.000) 7.141 5.498 ( 8.206 0.969 0.000) 8.263 5.617 ( 16.157 -9.514 0.000) 18.750 6.545 ( -4.808 13.112 0.000) 13.966 6.805 ( -5.383 -13.184 0.000) 14.241 8.245 ( 0.775 12.935 0.000) 12.958 8.468 ( 0.642 -8.222 0.000) 8.247 9.179 ( -0.200 -0.095 0.000) 0.222 9.185 ( -0.433 0.462 0.000) 0.634 9.194 ( -0.557 -0.414 0.000) 0.693 9.195 ( -0.729 -2.478 0.000) 2.583 10.068 ( 0.801 0.430 0.000) 0.909 10.077 ( 0.671 -0.442 0.000) 0.804 17.208 ( -7.313 14.744 0.000) 16.458 17.460 ( -8.089 -10.670 0.000) 13.390 18.343 ( -2.589 7.887 0.000) 8.301 18.527 ( -3.227 -10.295 0.000) 10.789 ======================= Grid point 21 (14/105) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 18.232 -2.666 0.000) 18.426 1.176 ( 24.859 -7.329 0.000) 25.916 1.481 ( 12.362 8.843 0.000) 15.200 1.662 ( 6.954 -8.783 0.000) 11.202 1.865 ( 9.385 3.402 0.000) 9.983 1.940 ( 10.851 -3.758 0.000) 11.484 2.538 ( -3.452 8.074 0.000) 8.781 2.654 ( -10.307 -2.705 0.000) 10.656 2.996 ( -5.119 2.902 0.000) 5.884 3.081 ( -7.161 -5.182 0.000) 8.839 3.596 ( -12.527 11.501 0.000) 17.006 3.790 ( -13.081 -2.772 0.000) 13.372 3.937 ( 7.306 4.639 0.000) 8.654 3.972 ( 5.339 8.683 0.000) 10.193 4.095 ( 3.437 -8.294 0.000) 8.978 4.123 ( 1.454 -6.024 0.000) 6.197 4.600 ( -12.559 7.120 0.000) 14.436 4.771 ( -16.389 -9.615 0.000) 19.001 4.939 ( -1.008 5.325 0.000) 5.420 5.050 ( -3.550 -5.451 0.000) 6.505 5.723 ( 12.265 7.609 0.000) 14.434 5.929 ( 12.838 -11.943 0.000) 17.534 6.468 ( -2.301 12.833 0.000) 13.038 6.700 ( -4.977 -10.549 0.000) 11.664 8.258 ( 0.827 11.252 0.000) 11.282 8.448 ( -2.653 -6.651 0.000) 7.160 9.157 ( -0.865 0.625 0.000) 1.068 9.176 ( -0.333 0.320 0.000) 0.462 9.182 ( -0.506 -0.259 0.000) 0.569 9.192 ( -0.416 -3.281 0.000) 3.307 10.084 ( 0.718 0.270 0.000) 0.767 10.090 ( 0.544 -0.298 0.000) 0.620 17.149 ( 0.591 9.928 0.000) 9.945 17.339 ( -4.110 -8.844 0.000) 9.752 18.264 ( -4.299 5.754 0.000) 7.182 18.407 ( -7.473 -8.199 0.000) 11.093 ======================= Grid point 22 (15/105) ======================= q-point: ( 0.44 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 15.272 2.943 0.000) 15.553 1.566 ( 10.297 -2.507 0.000) 10.598 1.687 ( 7.189 3.709 0.000) 8.090 1.751 ( 1.033 -2.434 0.000) 2.644 2.063 ( 11.452 6.326 0.000) 13.083 2.179 ( 12.363 -4.670 0.000) 13.216 2.372 ( -16.520 5.083 0.000) 17.284 2.413 ( -9.065 0.384 0.000) 9.073 2.925 ( -1.262 -0.543 0.000) 1.374 2.958 ( -4.343 -3.584 0.000) 5.631 3.419 ( -2.579 6.112 0.000) 6.634 3.522 ( -11.349 -1.631 0.000) 11.466 4.070 ( 4.009 5.134 0.000) 6.514 4.107 ( 8.741 -0.753 0.000) 8.774 4.126 ( -1.361 -0.211 0.000) 1.378 4.185 ( 3.907 -7.228 0.000) 8.216 4.384 ( -7.078 2.976 0.000) 7.679 4.465 ( -12.378 -4.992 0.000) 13.347 4.939 ( 1.100 1.003 0.000) 1.489 4.982 ( -2.971 -3.043 0.000) 4.253 5.951 ( 9.410 7.299 0.000) 11.909 6.065 ( -0.399 -2.375 0.000) 2.409 6.484 ( 4.288 3.805 0.000) 5.732 6.596 ( -5.551 -6.030 0.000) 8.196 8.293 ( 2.852 5.321 0.000) 6.037 8.371 ( -4.386 -2.013 0.000) 4.826 9.155 ( 0.617 -0.166 0.000) 0.639 9.172 ( -0.061 0.136 0.000) 0.149 9.174 ( -0.263 -0.067 0.000) 0.271 9.175 ( -1.107 -2.239 0.000) 2.498 10.095 ( 0.343 0.080 0.000) 0.353 10.097 ( 0.147 -0.117 0.000) 0.188 17.199 ( 3.562 3.774 0.000) 5.189 17.270 ( -3.255 -3.156 0.000) 4.534 18.209 ( -0.287 0.730 0.000) 0.784 18.265 ( -5.563 -4.655 0.000) 7.254 ======================= Grid point 45 (16/105) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 0.000 21.544) 21.544 0.435 ( 0.000 0.000 21.955) 21.955 0.707 ( 0.000 0.000 34.251) 34.251 1.583 ( 0.000 0.000 0.660) 0.660 1.631 ( 0.000 0.000 -2.803) 2.803 1.872 ( 0.000 0.000 4.777) 4.777 2.287 ( 0.000 0.000 -5.519) 5.519 3.002 ( 0.000 0.000 0.483) 0.483 3.092 ( 0.000 0.000 -3.333) 3.333 3.261 ( 0.000 0.000 23.287) 23.287 3.502 ( 0.000 0.000 3.399) 3.399 4.046 ( 0.000 0.000 -0.044) 0.044 4.097 ( 0.000 0.000 5.184) 5.184 4.119 ( 0.000 0.000 -2.004) 2.004 4.343 ( 0.000 0.000 0.644) 0.644 4.640 ( 0.000 0.000 15.884) 15.884 4.707 ( 0.000 0.000 3.538) 3.538 4.790 ( 0.000 0.000 -2.076) 2.076 4.866 ( 0.000 0.000 0.902) 0.902 5.023 ( 0.000 0.000 2.937) 2.937 5.430 ( 0.000 0.000 10.347) 10.347 5.804 ( 0.000 0.000 1.633) 1.633 6.292 ( 0.000 0.000 -2.952) 2.952 7.338 ( 0.000 0.000 -2.166) 2.166 7.886 ( 0.000 0.000 -1.858) 1.858 8.540 ( 0.000 0.000 -3.032) 3.032 8.599 ( 0.000 0.000 -2.286) 2.286 9.035 ( 0.000 0.000 -9.758) 9.758 9.212 ( 0.000 0.000 -0.716) 0.716 9.227 ( 0.000 0.000 4.081) 4.081 10.094 ( 0.000 0.000 1.883) 1.883 11.340 ( 0.000 0.000 -1.440) 1.440 16.525 ( 0.000 0.000 -0.084) 0.084 17.661 ( 0.000 0.000 -4.154) 4.154 17.821 ( 0.000 0.000 -0.960) 0.960 18.213 ( 0.000 0.000 -4.367) 4.367 ======================= Grid point 46 (17/105) ======================= q-point: ( 0.11 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 13.765 0.000 12.106) 18.332 0.693 ( 20.245 0.000 12.023) 23.546 1.030 ( 22.727 0.000 23.216) 32.488 1.642 ( 5.552 0.000 0.466) 5.572 1.760 ( 3.268 0.000 -7.867) 8.519 1.884 ( 1.142 0.000 4.798) 4.932 2.216 ( -5.402 0.000 -2.420) 5.919 3.022 ( -6.898 0.000 -3.044) 7.540 3.068 ( 5.237 0.000 1.966) 5.594 3.279 ( 1.232 0.000 17.350) 17.394 3.467 ( -3.403 0.000 3.096) 4.601 3.717 ( -6.119 0.000 11.868) 13.352 3.969 ( -6.670 0.000 1.303) 6.796 4.193 ( 0.990 0.000 -2.147) 2.364 4.314 ( -13.859 0.000 -4.033) 14.434 4.597 ( -4.114 0.000 14.379) 14.956 4.678 ( -6.193 0.000 -1.471) 6.366 4.796 ( 1.928 0.000 9.898) 10.084 5.017 ( 8.812 0.000 -1.020) 8.871 5.405 ( 26.799 0.000 -3.881) 27.079 5.410 ( -1.893 0.000 9.995) 10.173 5.874 ( 2.879 0.000 -4.957) 5.732 6.195 ( -8.781 0.000 -0.891) 8.826 7.299 ( -4.361 0.000 -2.505) 5.029 7.837 ( -1.867 0.000 -3.751) 4.190 8.548 ( -3.566 0.000 -2.766) 4.513 8.880 ( 19.070 0.000 -18.915) 26.860 9.059 ( 1.169 0.000 -9.072) 9.147 9.226 ( -0.059 0.000 4.166) 4.166 9.227 ( 1.384 0.000 0.132) 1.390 10.094 ( 0.029 0.000 1.537) 1.537 10.742 ( -29.733 0.000 28.490) 41.179 16.568 ( 4.248 0.000 -0.273) 4.256 17.766 ( -3.183 0.000 -3.373) 4.638 18.188 ( -2.214 0.000 -4.029) 4.597 18.354 ( 27.027 0.000 -34.365) 43.720 ======================= Grid point 47 (18/105) ======================= q-point: ( 0.22 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 20.090 0.000 2.716) 20.273 1.110 ( 19.370 0.000 5.334) 20.091 1.454 ( 14.938 0.000 11.427) 18.807 1.724 ( -2.970 0.000 -2.492) 3.877 1.795 ( 9.033 0.000 0.010) 9.033 1.911 ( 1.327 0.000 4.871) 5.048 2.154 ( 0.720 0.000 1.210) 1.408 2.814 ( -13.439 0.000 -2.219) 13.621 3.126 ( -0.422 0.000 11.973) 11.980 3.367 ( 7.766 0.000 -4.131) 8.796 3.367 ( -6.180 0.000 2.196) 6.558 3.707 ( -0.048 0.000 4.801) 4.801 3.814 ( -8.121 0.000 3.748) 8.944 4.025 ( -9.151 0.000 10.749) 14.116 4.218 ( 1.394 0.000 -1.415) 1.986 4.480 ( -7.283 0.000 11.284) 13.430 4.553 ( -6.193 0.000 -2.814) 6.802 4.859 ( 4.413 0.000 11.486) 12.304 5.130 ( 0.057 0.000 -2.190) 2.191 5.366 ( -1.869 0.000 9.229) 9.416 5.850 ( 10.456 0.000 -0.208) 10.458 5.917 ( 8.903 0.000 -6.652) 11.114 5.994 ( -9.219 0.000 3.598) 9.896 7.148 ( -10.208 0.000 -2.818) 10.590 7.833 ( 1.633 0.000 -5.005) 5.265 8.497 ( -1.512 0.000 -3.391) 3.712 9.060 ( -0.774 0.000 -8.102) 8.139 9.141 ( 7.319 0.000 -15.002) 16.692 9.226 ( 0.081 0.000 3.615) 3.616 9.255 ( 0.910 0.000 2.144) 2.329 10.096 ( 0.236 0.000 0.853) 0.885 10.355 ( -11.197 0.000 20.032) 22.949 16.692 ( 7.748 0.000 -0.760) 7.785 17.666 ( -6.469 0.000 -2.961) 7.115 18.141 ( -1.791 0.000 -3.365) 3.812 18.587 ( 0.859 0.000 -20.126) 20.144 ======================= Grid point 48 (19/105) ======================= q-point: ( 0.33 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 18.094 0.000 1.469) 18.153 1.443 ( 12.847 0.000 2.141) 13.025 1.489 ( -2.896 0.000 3.391) 4.459 1.827 ( 6.772 0.000 0.893) 6.831 1.905 ( -0.849 0.000 3.999) 4.088 2.001 ( 8.798 0.000 0.477) 8.811 2.250 ( 7.524 0.000 1.545) 7.681 2.496 ( -16.796 0.000 -1.346) 16.850 3.089 ( -2.557 0.000 7.943) 8.344 3.230 ( -7.001 0.000 1.141) 7.094 3.454 ( -2.943 0.000 -3.262) 4.393 3.649 ( -8.054 0.000 5.811) 9.932 3.699 ( 6.220 0.000 -0.304) 6.227 4.068 ( 9.925 0.000 16.496) 19.251 4.250 ( 1.929 0.000 0.140) 1.934 4.309 ( -9.297 0.000 6.818) 11.529 4.433 ( -5.427 0.000 -3.730) 6.585 4.967 ( 6.009 0.000 12.164) 13.567 4.989 ( -12.563 0.000 0.974) 12.601 5.322 ( -3.499 0.000 10.347) 10.923 5.865 ( -0.667 0.000 -2.374) 2.466 5.876 ( -2.292 0.000 3.908) 4.531 6.230 ( 14.161 0.000 -3.390) 14.562 6.914 ( -12.042 0.000 -2.796) 12.362 7.914 ( 6.532 0.000 -4.877) 8.152 8.450 ( -4.219 0.000 -4.589) 6.234 9.054 ( 0.895 0.000 -6.582) 6.642 9.214 ( 1.013 0.000 0.040) 1.014 9.228 ( -0.358 0.000 -5.468) 5.480 9.258 ( -0.474 0.000 4.026) 4.054 10.105 ( 0.592 0.000 0.700) 0.917 10.208 ( -4.422 0.000 10.585) 11.471 16.874 ( 10.024 0.000 -1.373) 10.117 17.508 ( -8.960 0.000 -2.739) 9.369 18.135 ( 1.460 0.000 -3.112) 3.438 18.509 ( -6.916 0.000 -10.876) 12.889 ======================= Grid point 49 (20/105) ======================= q-point: ( 0.44 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 6.627 0.000 2.851) 7.214 1.604 ( 1.999 0.000 1.412) 2.447 1.617 ( 13.138 0.000 2.621) 13.397 1.828 ( -7.126 0.000 3.920) 8.133 1.913 ( 3.289 0.000 -0.251) 3.299 2.040 ( -8.521 0.000 0.196) 8.523 2.301 ( 2.528 0.000 -1.420) 2.899 2.357 ( 0.880 0.000 -0.785) 1.179 3.050 ( -0.195 0.000 1.682) 1.693 3.102 ( -5.008 0.000 0.379) 5.022 3.408 ( 1.073 0.000 6.432) 6.521 3.495 ( -6.639 0.000 7.226) 9.813 3.895 ( 10.741 0.000 -1.565) 10.854 4.109 ( -10.294 0.000 2.001) 10.487 4.269 ( 4.308 0.000 -2.285) 4.877 4.339 ( -3.814 0.000 -3.472) 5.158 4.359 ( 13.570 0.000 14.191) 19.635 4.682 ( -16.526 0.000 7.766) 18.260 5.095 ( 6.480 0.000 12.681) 14.241 5.223 ( -5.887 0.000 12.435) 13.758 5.858 ( 0.032 0.000 -1.335) 1.336 5.861 ( -0.146 0.000 0.739) 0.754 6.475 ( 10.523 0.000 -3.196) 10.998 6.683 ( -10.561 0.000 -2.902) 10.952 8.091 ( 10.443 0.000 -5.078) 11.613 8.305 ( -9.693 0.000 -5.363) 11.078 9.106 ( 3.899 0.000 -5.112) 6.429 9.187 ( -3.445 0.000 -4.500) 5.668 9.228 ( 0.615 0.000 2.757) 2.825 9.243 ( -0.817 0.000 4.413) 4.488 10.120 ( 1.000 0.000 1.836) 2.091 10.148 ( -1.897 0.000 4.835) 5.193 17.089 ( 10.928 0.000 -1.954) 11.101 17.309 ( -10.521 0.000 -2.417) 10.795 18.207 ( 5.568 0.000 -3.906) 6.801 18.349 ( -8.072 0.000 -6.226) 10.194 ======================= Grid point 54 (21/105) ======================= q-point: ( 0.00 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.000 7.505 12.819) 14.854 0.690 ( 0.000 20.306 13.141) 24.187 0.986 ( 0.000 19.612 26.544) 33.004 1.489 ( 0.000 -13.826 -7.063) 15.525 1.729 ( 0.000 -0.689 -4.495) 4.548 1.797 ( 0.000 -5.291 8.541) 10.047 2.370 ( 0.000 5.847 -1.449) 6.024 2.830 ( 0.000 -9.983 -2.711) 10.345 3.291 ( 0.000 2.976 18.239) 18.480 3.338 ( 0.000 11.433 -6.626) 13.214 3.576 ( 0.000 7.426 4.768) 8.825 3.836 ( 0.000 -8.436 10.803) 13.707 4.065 ( 0.000 -5.243 -2.078) 5.640 4.115 ( 0.000 1.919 0.753) 2.061 4.303 ( 0.000 -3.208 0.644) 3.272 4.378 ( 0.000 -14.922 9.238) 17.550 4.919 ( 0.000 4.340 0.298) 4.350 4.930 ( 0.000 11.700 10.421) 15.668 4.996 ( 0.000 5.656 -7.188) 9.146 5.113 ( 0.000 8.862 -0.849) 8.902 5.398 ( 0.000 -3.254 10.699) 11.183 5.704 ( 0.000 -8.615 0.909) 8.663 6.412 ( 0.000 10.542 -2.221) 10.774 7.213 ( 0.000 -11.289 -2.272) 11.515 7.991 ( 0.000 9.007 -2.301) 9.296 8.493 ( 0.000 -4.660 -2.891) 5.484 8.825 ( 0.000 12.198 -15.459) 19.692 9.029 ( 0.000 -0.540 -10.087) 10.101 9.236 ( 0.000 2.080 -0.739) 2.208 9.243 ( 0.000 1.385 3.746) 3.994 10.104 ( 0.000 1.076 3.120) 3.300 10.652 ( 0.000 -31.851 29.187) 43.202 17.539 ( 0.000 40.086 -44.386) 59.808 17.676 ( 0.000 1.433 -4.439) 4.665 17.833 ( 0.000 3.471 -3.093) 4.649 18.208 ( 0.000 -0.588 -5.493) 5.524 ======================= Grid point 55 (22/105) ======================= q-point: ( 0.11 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 12.094 -2.323 16.596) 20.666 0.713 ( 10.503 13.361 9.090) 19.273 1.244 ( 15.834 13.076 16.120) 26.107 1.529 ( 2.622 -15.349 -6.142) 16.739 1.656 ( -2.746 -3.257 0.533) 4.293 1.824 ( 1.398 -6.990 8.194) 10.861 2.329 ( -2.620 8.928 -0.840) 9.342 2.871 ( 1.839 -7.368 -4.026) 8.595 3.276 ( -1.885 1.551 17.338) 17.509 3.339 ( 0.835 12.062 -5.233) 13.175 3.501 ( -5.985 3.963 3.721) 8.085 3.762 ( -0.586 5.032 11.805) 12.846 4.015 ( -6.921 3.529 0.966) 7.829 4.119 ( -0.565 -8.054 -4.243) 9.121 4.220 ( -6.470 -3.026 1.440) 7.286 4.407 ( 0.897 -13.013 12.118) 17.804 4.812 ( -8.068 8.754 -3.417) 12.386 4.947 ( -0.226 9.529 11.065) 14.604 5.063 ( 2.752 3.359 -2.868) 5.205 5.350 ( 21.409 -4.356 -2.105) 21.949 5.385 ( -1.169 -2.372 10.450) 10.780 5.703 ( -1.374 -11.133 0.356) 11.223 6.370 ( -4.387 12.145 -2.372) 13.129 7.158 ( -4.754 -11.786 -1.953) 12.858 7.964 ( -1.391 10.483 -3.425) 11.116 8.524 ( -0.132 -3.548 -3.235) 4.803 8.916 ( 8.353 2.942 -16.101) 18.375 9.059 ( 1.709 -0.670 -10.313) 10.475 9.234 ( -0.146 1.844 1.288) 2.254 9.255 ( 1.128 1.474 2.522) 3.131 10.103 ( -0.037 0.991 2.704) 2.880 10.484 ( -11.789 -16.748 25.890) 33.012 16.999 ( -16.135 27.885 -7.181) 33.007 17.728 ( -5.193 -3.727 -3.653) 7.362 18.204 ( -0.545 1.599 -5.127) 5.398 18.341 ( 20.731 -1.407 -27.376) 34.369 ======================= Grid point 56 (23/105) ======================= q-point: ( 0.22 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 22.028 -5.626 6.211) 23.568 1.026 ( 17.514 2.734 4.880) 18.385 1.366 ( -3.809 -15.563 4.399) 16.615 1.644 ( 10.967 2.325 4.622) 12.126 1.729 ( 7.356 -7.075 -0.603) 10.224 1.868 ( 3.385 -4.286 6.651) 8.606 2.311 ( 1.057 12.259 0.284) 12.307 2.820 ( -7.518 -0.997 -4.450) 8.793 3.201 ( -4.613 3.696 14.909) 16.038 3.349 ( -4.625 -0.398 1.866) 5.003 3.463 ( 6.178 8.971 -3.728) 11.513 3.699 ( -9.659 3.275 1.207) 10.270 3.922 ( -1.325 6.865 5.316) 8.783 4.014 ( -4.343 -0.579 7.903) 9.036 4.163 ( -0.122 -4.902 0.075) 4.904 4.400 ( -1.858 -6.987 12.208) 14.188 4.624 ( -9.351 6.558 -4.271) 12.194 4.918 ( -1.697 3.919 7.011) 8.210 5.125 ( -0.565 -0.267 0.472) 0.783 5.347 ( -1.358 -1.724 9.650) 9.896 5.647 ( -1.521 -11.617 2.754) 12.036 5.789 ( 19.400 -7.880 -1.928) 21.028 6.259 ( -5.672 14.481 -1.008) 15.585 7.028 ( -7.908 -10.453 -2.221) 13.295 7.953 ( 0.596 10.719 -4.542) 11.657 8.504 ( -1.230 -0.423 -3.895) 4.106 9.037 ( 1.115 -1.742 -9.282) 9.509 9.097 ( 3.351 -4.290 -11.978) 13.157 9.233 ( 0.106 1.980 2.590) 3.262 9.281 ( 1.138 1.208 2.928) 3.365 10.103 ( 0.109 0.757 1.804) 1.960 10.289 ( -7.025 -5.401 16.855) 19.042 16.869 ( 0.520 15.000 -2.139) 15.161 17.600 ( -6.914 -6.345 -3.033) 9.862 18.178 ( -1.789 3.482 -4.149) 5.704 18.530 ( 0.691 -5.321 -17.095) 17.917 ======================= Grid point 57 (24/105) ======================= q-point: ( 0.33 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 6.419 -8.331 3.560) 11.104 1.336 ( 17.459 -0.044 1.413) 17.516 1.391 ( 13.504 -4.491 3.571) 14.673 1.828 ( 4.486 -1.385 1.604) 4.962 1.849 ( 4.630 -3.592 2.844) 6.514 1.999 ( 9.898 -1.788 0.491) 10.070 2.354 ( 2.217 9.187 0.075) 9.451 2.580 ( -15.214 5.399 -2.223) 16.296 3.112 ( -4.013 2.512 11.573) 12.504 3.222 ( -6.798 -0.973 3.571) 7.740 3.468 ( -9.155 0.503 -0.049) 9.169 3.620 ( 4.034 4.562 -1.645) 6.308 3.805 ( -3.819 4.495 0.312) 5.906 4.106 ( 7.534 2.342 11.148) 13.657 4.180 ( 2.101 -5.158 3.530) 6.594 4.324 ( -5.338 -0.079 8.209) 9.792 4.450 ( -7.646 2.059 -4.986) 9.357 4.838 ( -8.476 -8.978 -0.345) 12.352 5.065 ( -1.131 4.065 13.079) 13.743 5.305 ( -3.614 -1.836 11.773) 12.451 5.684 ( 5.367 -4.251 1.807) 7.081 6.093 ( 2.075 -2.228 -2.814) 4.146 6.202 ( 7.941 8.266 -0.813) 11.492 6.851 ( -9.201 -6.209 -2.216) 11.319 8.002 ( 4.471 8.343 -4.859) 10.639 8.456 ( -4.304 -0.210 -4.863) 6.498 9.036 ( 0.409 -1.376 -7.271) 7.411 9.139 ( 0.244 -6.031 -7.176) 9.377 9.240 ( 0.613 2.130 3.385) 4.046 9.293 ( -0.075 1.273 3.552) 3.774 10.109 ( 0.417 0.422 1.283) 1.414 10.188 ( -3.263 -1.746 9.164) 9.884 16.951 ( 6.674 7.169 -1.735) 9.947 17.455 ( -7.474 -5.230 -2.780) 9.536 18.151 ( -0.237 1.839 -3.401) 3.874 18.455 ( -6.583 -5.093 -9.711) 12.790 ======================= Grid point 58 (25/105) ======================= q-point: ( 0.44 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 11.571 -0.611 2.760) 11.912 1.604 ( 4.172 -0.718 0.977) 4.345 1.636 ( 11.397 2.118 1.507) 11.689 1.803 ( -5.138 -1.838 1.994) 5.810 1.960 ( 6.114 4.107 0.563) 7.386 2.150 ( -5.828 7.016 -0.913) 9.167 2.279 ( -0.315 -0.360 -1.310) 1.394 2.382 ( -3.373 1.839 -0.194) 3.846 3.054 ( -0.740 1.001 5.820) 5.951 3.099 ( -4.721 -0.402 4.005) 6.204 3.389 ( 1.980 -1.264 5.241) 5.744 3.516 ( -8.814 1.922 4.925) 10.278 3.920 ( 10.047 1.755 -3.717) 10.856 4.118 ( -8.156 -0.587 0.174) 8.179 4.226 ( 2.896 -2.723 -2.489) 4.690 4.311 ( -4.212 -1.879 -3.709) 5.918 4.364 ( 9.060 -0.193 13.277) 16.075 4.602 ( -12.741 -6.964 7.965) 16.561 5.111 ( 4.362 1.335 14.511) 15.212 5.211 ( -5.151 -1.138 13.850) 14.821 5.828 ( 8.085 2.316 -0.438) 8.422 5.989 ( -7.365 6.292 -1.332) 9.778 6.450 ( 11.658 -1.515 -2.500) 12.019 6.662 ( -9.557 -2.526 -2.415) 10.175 8.136 ( 8.481 4.308 -5.128) 10.806 8.319 ( -8.697 0.978 -5.392) 10.279 9.068 ( 2.463 -2.864 -5.942) 7.041 9.118 ( -2.022 -4.829 -5.531) 7.616 9.257 ( 1.009 2.105 4.499) 5.068 9.279 ( -1.103 1.821 4.449) 4.932 10.121 ( 0.782 0.026 1.945) 2.097 10.143 ( -1.502 -0.520 4.361) 4.642 17.113 ( 8.782 2.317 -2.109) 9.324 17.292 ( -8.583 -1.673 -2.533) 9.104 18.187 ( 3.991 -1.521 -3.700) 5.651 18.306 ( -7.268 -3.963 -5.650) 10.023 ======================= Grid point 63 (26/105) ======================= q-point: ( 0.00 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 19.119 -3.994) 19.531 1.034 ( 0.000 -1.105 -1.676) 2.008 1.226 ( 0.000 2.871 0.601) 2.933 1.364 ( 0.000 17.211 20.620) 26.859 1.542 ( 0.000 -15.441 2.218) 15.600 1.650 ( 0.000 -10.604 13.531) 17.191 2.485 ( 0.000 6.240 1.073) 6.331 2.636 ( 0.000 -9.023 -1.045) 9.083 3.369 ( 0.000 4.390 10.544) 11.421 3.436 ( 0.000 -1.035 2.892) 3.072 3.784 ( 0.000 12.967 5.866) 14.232 3.808 ( 0.000 4.344 1.725) 4.674 3.935 ( 0.000 -7.116 -1.556) 7.284 4.068 ( 0.000 -14.442 7.180) 16.129 4.175 ( 0.000 2.314 0.516) 2.371 4.237 ( 0.000 -3.343 0.354) 3.362 5.001 ( 0.000 3.378 -1.036) 3.533 5.039 ( 0.000 -0.180 -2.881) 2.886 5.143 ( 0.000 9.486 11.317) 14.766 5.297 ( 0.000 9.973 -0.451) 9.983 5.302 ( 0.000 -6.448 11.384) 13.083 5.506 ( 0.000 -10.765 0.214) 10.767 6.663 ( 0.000 14.076 -1.698) 14.178 6.949 ( 0.000 -14.450 -1.777) 14.559 8.185 ( 0.000 9.846 -2.627) 10.191 8.364 ( 0.000 -8.022 -2.715) 8.469 8.970 ( 0.000 3.732 -13.611) 14.113 9.013 ( 0.000 -1.177 -11.185) 11.246 9.270 ( 0.000 0.959 2.618) 2.788 9.271 ( 0.000 0.950 0.535) 1.090 10.145 ( 0.000 3.519 7.536) 8.317 10.271 ( 0.000 -10.433 17.017) 19.961 17.712 ( 0.000 2.042 -5.140) 5.531 17.747 ( 0.000 -0.942 -7.266) 7.327 18.071 ( 0.000 9.912 -19.603) 21.966 18.181 ( 0.000 -2.601 -9.815) 10.154 ======================= Grid point 64 (27/105) ======================= q-point: ( 0.11 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -1.841 16.050 5.093) 16.939 1.001 ( 0.191 1.808 1.867) 2.606 1.147 ( -2.637 -3.329 3.029) 5.217 1.444 ( -2.266 -16.134 6.269) 17.457 1.549 ( 9.641 9.593 9.655) 16.679 1.703 ( 3.573 -5.527 9.059) 11.198 2.515 ( 2.365 9.560 -0.049) 9.849 2.704 ( 4.528 -9.361 -1.881) 10.567 3.333 ( -3.288 3.991 10.977) 12.134 3.406 ( -3.117 -2.457 4.942) 6.338 3.687 ( -3.085 11.943 -2.458) 12.578 3.887 ( -1.092 -1.502 1.042) 2.130 3.944 ( 5.009 1.152 5.185) 7.301 4.108 ( -2.602 1.382 2.117) 3.628 4.153 ( 2.433 -9.448 7.969) 12.597 4.179 ( -4.936 -2.771 1.649) 5.896 4.970 ( -4.236 7.166 -3.632) 9.083 5.079 ( -2.982 -2.639 -3.746) 5.467 5.126 ( 0.396 7.958 8.871) 11.924 5.263 ( 3.013 -5.333 5.303) 8.101 5.366 ( 4.756 2.955 6.729) 8.754 5.499 ( -0.187 -9.172 3.192) 9.713 6.623 ( -3.732 13.407 -1.512) 13.999 6.896 ( -4.587 -13.916 -1.403) 14.719 8.189 ( 0.546 11.507 -3.239) 11.967 8.397 ( 2.191 -8.948 -3.261) 9.773 8.976 ( 1.127 2.933 -12.528) 12.916 9.028 ( 0.616 -2.236 -10.910) 11.153 9.271 ( 0.028 1.237 1.358) 1.838 9.277 ( 0.650 0.545 2.634) 2.767 10.140 ( -0.459 3.034 6.732) 7.399 10.242 ( -2.491 -7.910 14.863) 17.020 17.411 ( -16.549 14.299 -5.939) 22.663 17.618 ( -10.160 -7.545 -4.406) 13.400 18.247 ( 3.744 2.582 -8.800) 9.906 18.300 ( 10.769 -2.569 -16.200) 19.621 ======================= Grid point 65 (28/105) ======================= q-point: ( 0.22 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 15.528 0.705 10.237) 18.612 0.986 ( 1.210 -15.642 5.861) 16.748 1.242 ( 11.041 12.313 2.381) 16.709 1.514 ( 7.467 -13.624 1.171) 15.580 1.726 ( 7.885 4.278 5.443) 10.492 1.798 ( 6.009 -3.053 5.392) 8.632 2.553 ( 0.787 11.323 -0.702) 11.372 2.740 ( -1.910 -7.130 -3.028) 7.978 3.247 ( -4.846 2.600 12.153) 13.339 3.311 ( -5.869 -3.210 7.415) 9.986 3.687 ( 2.862 10.991 -5.919) 12.808 3.807 ( -7.410 2.540 -3.327) 8.511 3.978 ( -6.268 0.315 -1.170) 6.384 4.041 ( -3.437 -1.559 3.589) 5.208 4.093 ( 3.324 3.629 11.986) 12.957 4.239 ( 3.964 -8.665 12.408) 15.645 4.776 ( -12.619 8.074 -5.669) 16.017 4.915 ( -11.622 -4.892 -5.255) 13.661 5.169 ( 0.731 5.311 10.496) 11.786 5.287 ( -0.829 -5.101 11.288) 12.415 5.520 ( 7.024 -0.064 3.239) 7.736 5.616 ( 14.217 -8.199 0.994) 16.442 6.531 ( -4.682 13.261 -1.010) 14.100 6.790 ( -5.455 -12.876 -1.284) 14.043 8.201 ( 0.389 13.089 -4.229) 13.760 8.424 ( 0.218 -8.262 -4.192) 9.267 9.009 ( 1.452 -0.453 -10.289) 10.401 9.028 ( -0.284 -2.198 -9.878) 10.124 9.274 ( 0.266 1.666 2.872) 3.331 9.292 ( 0.732 -0.165 3.655) 3.731 10.130 ( -0.477 2.029 4.868) 5.295 10.189 ( -2.352 -4.096 10.295) 11.327 17.177 ( -6.459 14.628 -3.157) 16.299 17.428 ( -7.671 -10.764 -3.180) 13.595 18.272 ( -1.336 5.835 -6.741) 9.016 18.402 ( -0.228 -6.991 -11.370) 13.349 ======================= Grid point 66 (29/105) ======================= q-point: ( 0.33 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 16.407 -2.492 5.183) 17.386 1.222 ( 21.915 -6.506 4.626) 23.323 1.491 ( 12.288 8.738 0.917) 15.106 1.678 ( 7.393 -9.503 1.395) 12.120 1.879 ( 7.456 3.002 1.319) 8.146 1.945 ( 8.456 -3.310 0.666) 9.105 2.529 ( -3.405 7.379 -0.736) 8.160 2.622 ( -9.461 -1.556 -2.363) 9.875 3.151 ( -4.293 1.159 13.691) 14.395 3.186 ( -6.016 -2.341 9.326) 11.342 3.585 ( -12.150 11.334 -1.468) 16.681 3.787 ( 0.004 10.238 -3.183) 10.722 3.796 ( -6.001 -6.505 -2.623) 9.231 3.996 ( 1.105 -9.856 -3.818) 10.627 4.208 ( 5.281 4.752 14.620) 16.254 4.293 ( 0.941 -2.990 10.539) 10.996 4.520 ( -11.650 4.957 -5.116) 13.655 4.653 ( -12.791 -8.557 -4.580) 16.056 5.151 ( -1.350 4.667 15.818) 16.547 5.243 ( -3.100 -4.276 14.790) 15.705 5.717 ( 11.273 6.836 0.139) 13.185 5.907 ( 12.226 -11.138 -1.664) 16.622 6.455 ( -2.333 12.712 -1.004) 12.964 6.683 ( -5.058 -10.278 -1.412) 11.542 8.208 ( 0.644 11.320 -4.841) 12.329 8.397 ( -2.933 -6.560 -4.951) 8.726 9.014 ( -0.027 -0.486 -8.336) 8.351 9.037 ( 0.425 -3.294 -8.446) 9.076 9.281 ( 0.457 1.728 4.689) 5.018 9.302 ( 0.215 -0.326 5.040) 5.055 10.123 ( -0.174 1.062 3.099) 3.281 10.151 ( -1.387 -1.775 6.040) 6.446 17.126 ( 0.677 9.690 -2.313) 9.985 17.313 ( -4.057 -8.735 -2.683) 9.998 18.215 ( -3.367 4.703 -4.682) 7.441 18.332 ( -5.539 -6.677 -7.107) 11.215 ======================= Grid point 67 (30/105) ======================= q-point: ( 0.44 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 13.906 2.218 1.447) 14.156 1.571 ( 9.646 -2.402 0.654) 9.962 1.695 ( 6.486 3.488 0.719) 7.399 1.759 ( -0.184 -2.770 0.719) 2.867 2.056 ( 11.206 5.209 -0.718) 12.378 2.153 ( 11.618 -4.142 -2.184) 12.526 2.362 ( -14.350 4.941 -0.743) 15.195 2.407 ( -9.627 0.075 -0.042) 9.627 3.085 ( -1.957 1.053 14.158) 14.332 3.091 ( -2.717 -0.223 11.487) 11.806 3.416 ( -2.012 5.175 -0.232) 5.557 3.528 ( -11.533 -2.780 1.101) 11.915 3.940 ( 7.615 1.565 -6.046) 9.848 4.033 ( 0.355 -6.622 -4.703) 8.130 4.231 ( -1.901 2.978 -2.857) 4.543 4.285 ( -4.644 -1.403 -5.719) 7.499 4.372 ( 1.271 1.870 13.907) 14.090 4.458 ( -6.078 -6.572 10.021) 13.437 5.142 ( 0.694 1.750 16.622) 16.728 5.179 ( -2.812 -1.947 16.181) 16.539 5.930 ( 8.915 6.807 -1.492) 11.316 6.038 ( -0.280 -2.355 -2.223) 3.250 6.469 ( 4.091 4.067 -1.288) 5.910 6.578 ( -5.544 -5.658 -1.545) 8.070 8.241 ( 2.765 5.400 -5.125) 7.941 8.317 ( -4.411 -1.842 -5.230) 7.085 9.022 ( 0.667 -1.294 -7.420) 7.562 9.035 ( -0.516 -2.803 -7.399) 7.929 9.291 ( 0.524 1.207 5.920) 6.065 9.301 ( -0.330 0.301 5.999) 6.016 10.123 ( 0.190 0.257 2.403) 2.424 10.131 ( -0.649 -0.550 3.320) 3.428 17.174 ( 3.411 3.597 -2.455) 5.532 17.244 ( -3.236 -3.154 -2.658) 5.243 18.172 ( -0.171 0.557 -3.622) 3.669 18.219 ( -4.613 -4.018 -4.422) 7.549 ======================= Grid point 90 (31/105) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 0.000 19.319) 19.319 0.854 ( 0.000 0.000 20.562) 20.562 1.308 ( 0.000 0.000 26.384) 26.384 1.541 ( 0.000 0.000 -5.697) 5.697 1.614 ( 0.000 0.000 2.884) 2.884 1.977 ( 0.000 0.000 5.273) 5.273 2.281 ( 0.000 0.000 4.712) 4.712 3.012 ( 0.000 0.000 -4.622) 4.622 3.027 ( 0.000 0.000 2.305) 2.305 3.583 ( 0.000 0.000 4.415) 4.415 3.755 ( 0.000 0.000 24.336) 24.336 4.048 ( 0.000 0.000 0.290) 0.290 4.066 ( 0.000 0.000 -2.922) 2.922 4.236 ( 0.000 0.000 8.593) 8.593 4.379 ( 0.000 0.000 4.119) 4.119 4.707 ( 0.000 0.000 -5.035) 5.035 4.753 ( 0.000 0.000 0.437) 0.437 4.893 ( 0.000 0.000 1.839) 1.839 5.066 ( 0.000 0.000 24.817) 24.817 5.170 ( 0.000 0.000 12.882) 12.882 5.672 ( 0.000 0.000 11.385) 11.385 5.856 ( 0.000 0.000 3.745) 3.745 6.248 ( 0.000 0.000 0.795) 0.795 7.275 ( 0.000 0.000 -4.247) 4.247 7.838 ( 0.000 0.000 -2.936) 2.936 8.474 ( 0.000 0.000 -3.287) 3.287 8.537 ( 0.000 0.000 -3.797) 3.797 8.778 ( 0.000 0.000 -15.729) 15.729 9.190 ( 0.000 0.000 -1.557) 1.557 9.315 ( 0.000 0.000 4.330) 4.330 10.134 ( 0.000 0.000 1.999) 1.999 11.295 ( 0.000 0.000 -3.338) 3.338 16.525 ( 0.000 0.000 0.159) 0.159 17.547 ( 0.000 0.000 -7.281) 7.281 17.796 ( 0.000 0.000 -1.578) 1.578 18.102 ( 0.000 0.000 -6.535) 6.535 ======================= Grid point 91 (32/105) ======================= q-point: ( 0.11 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 2.687 0.000 18.380) 18.576 0.968 ( 11.844 0.000 14.683) 18.864 1.473 ( 12.667 0.000 20.262) 23.895 1.616 ( 4.631 0.000 -6.431) 7.926 1.668 ( 5.185 0.000 2.718) 5.854 1.990 ( 1.135 0.000 5.250) 5.371 2.247 ( -2.573 0.000 5.589) 6.153 2.949 ( -6.180 0.000 -4.200) 7.472 3.089 ( 6.012 0.000 1.528) 6.204 3.538 ( -4.355 0.000 3.748) 5.746 3.688 ( -11.212 0.000 18.733) 21.831 3.902 ( -6.110 0.000 8.212) 10.236 4.008 ( -3.588 0.000 2.502) 4.375 4.130 ( -2.132 0.000 -1.409) 2.556 4.369 ( -1.545 0.000 8.102) 8.248 4.605 ( -7.367 0.000 -4.518) 8.642 4.921 ( -5.013 0.000 7.128) 8.715 5.006 ( 8.909 0.000 9.951) 13.357 5.052 ( 3.417 0.000 12.596) 13.052 5.361 ( 20.610 0.000 1.718) 20.681 5.648 ( -2.358 0.000 12.355) 12.578 5.860 ( 0.252 0.000 2.851) 2.862 6.212 ( -3.287 0.000 4.472) 5.551 7.230 ( -4.696 0.000 -4.309) 6.373 7.776 ( -3.709 0.000 -2.546) 4.499 8.469 ( -4.395 0.000 -5.273) 6.864 8.641 ( 12.680 0.000 -8.168) 15.083 8.833 ( 3.201 0.000 -13.248) 13.629 9.216 ( 2.452 0.000 -1.221) 2.739 9.317 ( 0.116 0.000 4.451) 4.452 10.128 ( -0.584 0.000 1.704) 1.801 11.043 ( -19.628 0.000 6.071) 20.545 16.563 ( 3.738 0.000 -0.194) 3.743 17.641 ( 0.607 0.000 -9.668) 9.687 17.934 ( 15.172 0.000 -10.750) 18.594 18.085 ( -1.470 0.000 -6.059) 6.234 ======================= Grid point 92 (33/105) ======================= q-point: ( 0.22 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 13.659 0.000 9.649) 16.724 1.243 ( 13.886 0.000 7.362) 15.717 1.638 ( -2.164 0.000 1.186) 2.467 1.718 ( 9.399 0.000 7.231) 11.859 1.813 ( 8.686 0.000 2.433) 9.020 2.015 ( 1.142 0.000 5.084) 5.211 2.226 ( 1.590 0.000 6.062) 6.267 2.762 ( -12.116 0.000 -2.908) 12.460 3.258 ( 10.129 0.000 0.326) 10.134 3.407 ( -13.205 0.000 6.244) 14.607 3.414 ( -7.543 0.000 2.430) 7.925 3.843 ( -3.856 0.000 11.099) 11.749 3.919 ( -4.930 0.000 6.574) 8.217 4.103 ( 0.622 0.000 -1.219) 1.369 4.402 ( 4.996 0.000 17.762) 18.452 4.443 ( -8.466 0.000 -6.487) 10.666 4.708 ( -13.173 0.000 5.944) 14.452 5.120 ( 4.661 0.000 13.516) 14.297 5.147 ( 3.263 0.000 5.711) 6.577 5.581 ( -4.077 0.000 12.430) 13.082 5.788 ( 15.289 0.000 -4.792) 16.022 5.878 ( 4.726 0.000 3.886) 6.118 6.131 ( -4.335 0.000 10.937) 11.765 7.080 ( -9.792 0.000 -3.526) 10.408 7.742 ( 0.764 0.000 -3.694) 3.772 8.402 ( -2.491 0.000 -6.146) 6.631 8.872 ( 1.005 0.000 -10.721) 10.768 8.879 ( 9.591 0.000 -11.270) 14.799 9.278 ( 3.150 0.000 0.219) 3.158 9.319 ( 0.072 0.000 4.750) 4.751 10.116 ( -0.417 0.000 1.004) 1.087 10.666 ( -15.948 0.000 10.830) 19.278 16.672 ( 6.914 0.000 -1.131) 7.006 17.573 ( -5.804 0.000 -6.699) 8.864 18.055 ( -1.078 0.000 -5.120) 5.232 18.198 ( 8.042 0.000 -17.104) 18.901 ======================= Grid point 93 (34/105) ======================= q-point: ( 0.33 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 16.891 0.000 4.186) 17.402 1.493 ( 10.087 0.000 2.236) 10.332 1.573 ( -1.840 0.000 4.588) 4.943 1.848 ( 3.796 0.000 1.430) 4.057 1.982 ( 4.081 0.000 3.652) 5.477 2.035 ( 3.226 0.000 3.017) 4.417 2.303 ( 4.613 0.000 3.765) 5.955 2.472 ( -15.600 0.000 -0.901) 15.627 3.174 ( -9.543 0.000 0.467) 9.555 3.247 ( -8.505 0.000 0.854) 8.547 3.473 ( 10.103 0.000 2.213) 10.342 3.764 ( -2.040 0.000 8.447) 8.690 3.811 ( -5.619 0.000 9.957) 11.433 4.154 ( 3.587 0.000 -0.833) 3.682 4.255 ( -10.423 0.000 -8.863) 13.682 4.456 ( -10.200 0.000 1.319) 10.285 4.551 ( 9.282 0.000 23.225) 25.011 5.140 ( -4.313 0.000 12.693) 13.405 5.218 ( 4.989 0.000 10.751) 11.853 5.496 ( -4.095 0.000 7.746) 8.762 5.859 ( 1.299 0.000 3.938) 4.146 6.046 ( -3.930 0.000 13.784) 14.333 6.162 ( 14.148 0.000 -2.381) 14.347 6.857 ( -11.581 0.000 -2.049) 11.761 7.811 ( 5.970 0.000 -4.949) 7.755 8.331 ( -5.430 0.000 -7.304) 9.101 8.903 ( 2.637 0.000 -8.632) 9.026 9.015 ( 3.855 0.000 -10.614) 11.293 9.320 ( 0.074 0.000 5.168) 5.168 9.326 ( 1.428 0.000 2.733) 3.084 10.119 ( 0.929 0.000 0.633) 1.124 10.406 ( -9.967 0.000 8.379) 13.022 16.837 ( 9.109 0.000 -2.368) 9.412 17.426 ( -8.447 0.000 -5.657) 10.166 18.054 ( 1.238 0.000 -4.753) 4.912 18.260 ( -1.000 0.000 -13.107) 13.145 ======================= Grid point 94 (35/105) ======================= q-point: ( 0.44 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 5.436 0.000 3.286) 6.352 1.630 ( 2.738 0.000 0.633) 2.810 1.689 ( 13.537 0.000 4.322) 14.210 1.908 ( 3.427 0.000 -0.141) 3.430 1.918 ( -7.639 0.000 4.509) 8.871 2.051 ( -9.121 0.000 1.199) 9.199 2.285 ( 2.536 0.000 0.347) 2.560 2.352 ( -0.830 0.000 0.750) 1.119 3.046 ( -2.138 0.000 -1.097) 2.403 3.092 ( -5.913 0.000 -0.845) 5.973 3.617 ( 4.095 0.000 11.918) 12.602 3.701 ( -4.879 0.000 12.426) 13.350 3.825 ( 8.097 0.000 -3.830) 8.957 4.029 ( -11.145 0.000 -8.400) 13.956 4.228 ( 3.600 0.000 -0.993) 3.734 4.310 ( -4.923 0.000 -0.526) 4.951 4.764 ( 11.282 0.000 24.222) 26.720 4.987 ( -10.021 0.000 20.808) 23.095 5.318 ( 4.854 0.000 6.646) 8.230 5.412 ( -4.325 0.000 4.568) 6.291 5.902 ( 2.919 0.000 8.534) 9.019 5.970 ( -3.633 0.000 12.266) 12.793 6.412 ( 10.972 0.000 -2.106) 11.172 6.628 ( -10.800 0.000 -1.501) 10.904 7.974 ( 9.600 0.000 -6.318) 11.492 8.175 ( -9.485 0.000 -7.446) 12.058 8.976 ( 3.989 0.000 -7.903) 8.852 9.038 ( -1.440 0.000 -8.935) 9.050 9.326 ( 0.555 0.000 5.309) 5.338 9.337 ( -0.235 0.000 4.619) 4.625 10.159 ( 3.070 0.000 1.716) 3.517 10.248 ( -5.868 0.000 4.585) 7.447 17.034 ( 10.109 0.000 -3.622) 10.738 17.239 ( -9.871 0.000 -4.724) 10.943 18.107 ( 3.824 0.000 -5.814) 6.959 18.196 ( -4.442 0.000 -8.667) 9.739 ======================= Grid point 99 (36/105) ======================= q-point: ( 0.00 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 -3.625 19.911) 20.239 0.996 ( 0.000 12.673 17.104) 21.287 1.368 ( 0.000 -14.053 -4.827) 14.859 1.456 ( 0.000 12.015 18.953) 22.441 1.708 ( 0.000 4.220 3.538) 5.507 1.967 ( 0.000 -1.704 8.418) 8.589 2.382 ( 0.000 7.786 2.545) 8.192 2.788 ( 0.000 -10.703 -1.475) 10.804 3.250 ( 0.000 11.085 -2.756) 11.423 3.583 ( 0.000 -0.238 7.350) 7.354 3.798 ( 0.000 4.291 17.561) 18.077 3.987 ( 0.000 -6.113 4.242) 7.441 4.020 ( 0.000 -3.756 -0.820) 3.844 4.177 ( 0.000 -1.245 5.774) 5.906 4.337 ( 0.000 -3.502 3.872) 5.221 4.581 ( 0.000 -14.044 9.681) 17.057 4.844 ( 0.000 8.816 -6.622) 11.026 4.930 ( 0.000 2.908 0.899) 3.043 5.098 ( 0.000 5.292 8.002) 9.594 5.327 ( 0.000 10.457 20.146) 22.699 5.627 ( 0.000 -5.052 7.621) 9.144 5.772 ( 0.000 -6.193 9.209) 11.098 6.376 ( 0.000 10.934 -0.073) 10.934 7.155 ( 0.000 -10.571 -3.551) 11.151 7.935 ( 0.000 8.396 -3.333) 9.033 8.426 ( 0.000 -4.725 -3.715) 6.010 8.616 ( 0.000 6.170 -7.839) 9.976 8.778 ( 0.000 -0.092 -14.758) 14.759 9.213 ( 0.000 2.103 -1.636) 2.665 9.315 ( 0.000 -0.190 3.203) 3.208 10.173 ( 0.000 4.003 3.508) 5.323 10.983 ( 0.000 -23.784 7.655) 24.986 16.958 ( 0.000 31.831 -17.205) 36.184 17.551 ( 0.000 0.326 -8.099) 8.106 17.798 ( 0.000 0.590 -1.687) 1.787 18.077 ( 0.000 -2.617 -7.174) 7.636 ======================= Grid point 100 (37/105) ======================= q-point: ( 0.11 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 9.975 -4.974 17.186) 20.485 0.965 ( 1.175 10.663 15.668) 18.989 1.402 ( 2.968 -15.463 -2.739) 15.982 1.587 ( 8.963 7.493 10.925) 15.995 1.704 ( 0.602 0.894 7.007) 7.089 1.986 ( 1.395 -2.313 8.067) 8.507 2.353 ( -1.808 8.520 3.201) 9.279 2.797 ( -0.300 -8.072 -3.431) 8.776 3.266 ( 2.143 10.716 -2.159) 11.140 3.556 ( -3.092 1.292 5.375) 6.334 3.663 ( -9.442 -1.198 14.266) 17.150 3.932 ( -7.184 1.053 3.603) 8.105 4.054 ( 2.519 2.316 4.154) 5.382 4.091 ( -5.175 -0.317 2.859) 5.921 4.302 ( 0.623 -3.954 8.122) 9.055 4.691 ( 1.656 -10.633 13.229) 17.053 4.730 ( -6.322 4.351 -2.542) 8.084 5.009 ( 2.594 0.481 -2.241) 3.462 5.188 ( 1.748 5.336 9.294) 10.858 5.360 ( 11.336 0.971 6.577) 13.142 5.620 ( -0.905 -2.537 11.633) 11.941 5.786 ( 1.132 -5.181 9.455) 10.841 6.352 ( -2.348 11.397 1.748) 11.767 7.107 ( -4.512 -10.528 -2.948) 11.827 7.893 ( -2.812 9.898 -3.642) 10.916 8.439 ( -1.283 -3.717 -5.424) 6.699 8.671 ( 7.476 2.957 -9.492) 12.439 8.825 ( 2.784 -0.892 -13.114) 13.436 9.232 ( 1.872 1.670 -1.046) 2.718 9.320 ( 0.496 0.091 3.202) 3.242 10.164 ( -0.783 3.764 3.156) 4.974 10.833 ( -12.478 -17.049 10.245) 23.480 16.846 ( -5.409 22.391 -7.308) 24.167 17.602 ( -1.985 -3.964 -9.410) 10.402 17.955 ( 14.407 2.065 -11.413) 18.495 18.082 ( 0.133 -0.469 -6.906) 6.923 ======================= Grid point 101 (38/105) ======================= q-point: ( 0.22 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 12.355 4.010 10.193) 16.511 1.165 ( 13.806 -4.201 8.445) 16.720 1.435 ( -0.140 -15.475 2.908) 15.746 1.736 ( 7.014 -4.094 2.194) 8.413 1.781 ( 5.730 1.873 7.782) 9.844 2.010 ( 0.994 -3.139 7.294) 8.003 2.343 ( 0.949 9.970 2.997) 10.454 2.730 ( -6.697 -1.982 -4.623) 8.375 3.343 ( 3.261 5.496 -1.526) 6.570 3.451 ( -4.181 5.705 2.114) 7.382 3.499 ( -8.038 5.440 10.761) 14.492 3.746 ( -8.747 -3.548 5.366) 10.858 3.983 ( -5.235 0.335 2.945) 6.016 4.103 ( 1.057 1.498 2.512) 3.110 4.371 ( 5.092 -0.743 15.666) 16.490 4.532 ( -9.004 6.601 -2.868) 11.527 4.656 ( -8.244 -5.012 9.483) 13.528 4.992 ( -1.645 -7.849 4.743) 9.317 5.229 ( 3.933 3.557 6.268) 8.211 5.568 ( -1.668 -2.084 11.633) 11.936 5.693 ( 11.603 -5.655 2.381) 13.125 5.838 ( 6.801 -2.955 9.159) 11.784 6.286 ( -3.995 11.872 5.086) 13.519 6.982 ( -7.604 -8.764 -1.922) 11.761 7.857 ( -0.364 10.255 -4.836) 11.344 8.399 ( -2.196 -1.112 -6.643) 7.084 8.840 ( 5.902 -2.259 -9.881) 11.729 8.864 ( 2.697 -1.943 -11.595) 12.062 9.278 ( 2.257 0.826 1.165) 2.671 9.337 ( 1.294 0.976 2.883) 3.307 10.146 ( -0.853 3.058 2.260) 3.897 10.571 ( -11.991 -8.322 10.784) 18.148 16.815 ( 1.981 12.593 -3.125) 13.125 17.507 ( -6.061 -6.366 -6.566) 10.971 18.074 ( -0.723 1.714 -5.973) 6.256 18.186 ( 6.613 -1.155 -15.683) 17.059 ======================= Grid point 102 (39/105) ======================= q-point: ( 0.33 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 14.983 0.571 2.931) 15.278 1.404 ( 8.753 -4.133 4.652) 10.740 1.480 ( 7.597 -6.424 5.604) 11.419 1.858 ( 2.732 -0.214 1.197) 2.990 1.911 ( 6.854 -5.677 3.731) 9.651 2.037 ( 3.008 -2.368 3.391) 5.115 2.363 ( -0.608 7.314 0.763) 7.379 2.538 ( -10.932 4.131 -1.814) 11.827 3.251 ( -7.989 6.155 0.736) 10.112 3.298 ( -10.000 6.400 3.711) 12.439 3.537 ( 6.015 4.563 3.994) 8.542 3.646 ( 0.376 -5.939 6.756) 9.003 3.862 ( -6.797 0.589 5.674) 8.873 4.113 ( 0.466 -4.256 -0.152) 4.284 4.288 ( -10.560 2.802 -7.177) 13.072 4.426 ( -10.608 -2.752 0.978) 11.003 4.573 ( 8.330 2.229 21.980) 23.610 4.977 ( -1.138 -10.762 14.125) 17.794 5.303 ( 3.060 4.317 6.174) 8.131 5.513 ( -3.127 1.089 10.508) 11.017 5.802 ( 3.592 -2.514 10.216) 11.117 6.071 ( 8.025 -5.200 2.754) 9.951 6.221 ( 1.076 10.750 4.544) 11.721 6.810 ( -9.069 -4.851 -1.003) 10.334 7.891 ( 3.913 7.694 -5.854) 10.430 8.330 ( -5.258 -0.711 -7.712) 9.361 8.880 ( 2.051 -1.896 -8.520) 8.966 8.960 ( 3.115 -4.961 -9.714) 11.344 9.316 ( 1.632 1.284 3.622) 4.175 9.365 ( 1.078 1.773 3.256) 3.861 10.138 ( 0.245 1.886 1.464) 2.400 10.366 ( -8.209 -3.645 7.843) 11.925 16.904 ( 6.316 6.331 -2.983) 9.427 17.373 ( -7.068 -5.143 -5.535) 10.346 18.065 ( 0.174 1.069 -5.092) 5.206 18.230 ( -1.387 -2.780 -11.928) 12.326 ======================= Grid point 103 (40/105) ======================= q-point: ( 0.44 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 8.828 -1.594 2.983) 9.453 1.627 ( 3.949 -0.885 1.140) 4.205 1.675 ( 11.202 0.340 2.409) 11.463 1.845 ( -5.085 -3.595 1.917) 6.516 1.977 ( 3.887 2.885 1.268) 5.004 2.131 ( -4.571 4.576 -0.758) 6.512 2.265 ( 1.579 0.557 0.371) 1.715 2.394 ( -5.339 2.661 1.485) 6.148 3.114 ( -3.142 7.132 0.674) 7.822 3.145 ( -5.228 5.200 0.863) 7.424 3.596 ( 2.926 -3.513 13.838) 14.574 3.692 ( -5.322 -0.632 11.732) 12.898 3.813 ( 8.866 -0.820 -6.387) 10.957 4.034 ( -11.251 -0.210 -7.869) 13.731 4.164 ( 2.380 -5.110 -1.780) 5.911 4.255 ( -6.221 -4.978 -1.497) 8.107 4.756 ( 8.822 -0.624 23.474) 25.085 4.909 ( -5.734 -6.025 20.523) 22.144 5.366 ( 3.506 3.716 7.052) 8.708 5.443 ( -3.785 2.252 7.391) 8.604 5.900 ( 6.045 1.385 10.331) 12.049 6.030 ( -6.111 3.606 8.426) 11.015 6.406 ( 11.220 0.278 -0.895) 11.259 6.619 ( -9.827 -1.450 -0.894) 9.973 8.013 ( 7.811 3.832 -6.884) 11.095 8.185 ( -8.477 0.722 -7.794) 11.538 8.935 ( 2.921 -3.402 -7.566) 8.795 8.979 ( -0.991 -4.945 -8.100) 9.542 9.349 ( 1.517 2.232 4.531) 5.274 9.371 ( -0.519 2.316 4.398) 4.997 10.162 ( 2.289 0.390 1.948) 3.031 10.234 ( -4.923 -1.264 4.318) 6.669 17.054 ( 8.089 1.952 -3.839) 9.164 17.220 ( -8.026 -1.839 -4.782) 9.522 18.093 ( 2.739 -1.116 -5.503) 6.247 18.167 ( -4.046 -2.670 -7.894) 9.264 ======================= Grid point 108 (41/105) ======================= q-point: ( 0.00 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.000 7.433 11.333) 13.553 1.028 ( 0.000 -14.148 2.485) 14.365 1.336 ( 0.000 15.358 8.972) 17.787 1.595 ( 0.000 -6.307 4.294) 7.630 1.751 ( 0.000 7.128 16.719) 18.175 1.897 ( 0.000 -5.584 11.228) 12.539 2.516 ( 0.000 5.397 1.890) 5.718 2.620 ( 0.000 -6.170 -0.397) 6.182 3.446 ( 0.000 8.272 -1.340) 8.380 3.558 ( 0.000 -2.912 6.419) 7.049 3.863 ( 0.000 -0.233 -0.668) 0.707 3.881 ( 0.000 -3.373 4.423) 5.562 4.026 ( 0.000 8.116 13.313) 15.592 4.193 ( 0.000 1.055 1.226) 1.617 4.265 ( 0.000 -3.420 3.947) 5.222 4.287 ( 0.000 -13.615 14.922) 20.200 4.962 ( 0.000 2.973 -4.314) 5.239 4.976 ( 0.000 1.202 -1.308) 1.776 5.260 ( 0.000 10.217 2.651) 10.555 5.469 ( 0.000 -10.117 2.169) 10.347 5.516 ( 0.000 8.315 20.235) 21.877 5.655 ( 0.000 -5.991 17.522) 18.518 6.629 ( 0.000 13.880 -1.141) 13.927 6.907 ( 0.000 -13.788 -2.297) 13.978 8.121 ( 0.000 9.583 -3.907) 10.348 8.297 ( 0.000 -7.979 -4.086) 8.965 8.721 ( 0.000 3.805 -11.524) 12.136 8.767 ( 0.000 -1.165 -13.163) 13.215 9.262 ( 0.000 2.502 -1.186) 2.769 9.301 ( 0.000 -1.334 0.737) 1.524 10.302 ( 0.000 9.406 7.437) 11.990 10.562 ( 0.000 -17.251 11.240) 20.590 17.435 ( 0.000 13.444 -19.979) 24.081 17.549 ( 0.000 -1.213 -11.334) 11.399 17.851 ( 0.000 5.743 -4.500) 7.296 17.990 ( 0.000 -6.346 -8.171) 10.346 ======================= Grid point 109 (42/105) ======================= q-point: ( 0.11 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 6.363 4.798 12.250) 14.615 1.063 ( 3.052 -12.949 4.686) 14.105 1.269 ( -3.154 14.384 9.286) 17.409 1.555 ( -3.106 -11.302 5.680) 13.025 1.786 ( 3.068 6.694 12.439) 14.455 1.901 ( 0.572 -5.143 10.042) 11.297 2.524 ( 1.042 8.137 0.978) 8.262 2.665 ( 2.639 -6.202 -2.005) 7.032 3.451 ( 0.371 7.338 -0.332) 7.354 3.546 ( -1.212 -2.572 7.731) 8.238 3.703 ( -7.746 5.333 3.182) 9.928 3.843 ( -5.581 -7.812 -1.191) 9.674 4.133 ( 0.125 5.816 6.093) 8.424 4.166 ( -1.024 4.152 3.867) 5.766 4.247 ( 3.790 -0.377 11.997) 12.588 4.410 ( 8.068 -13.311 15.743) 22.138 4.882 ( -6.960 6.948 -4.835) 10.958 4.987 ( -2.808 -3.324 -4.774) 6.460 5.263 ( 0.686 4.308 3.529) 5.611 5.357 ( -2.435 -3.458 5.080) 6.610 5.606 ( 4.048 2.654 16.644) 17.333 5.690 ( 2.927 -4.681 16.311) 17.221 6.602 ( -2.558 13.289 0.088) 13.533 6.867 ( -3.673 -13.137 -1.217) 13.695 8.110 ( -0.738 11.208 -4.714) 12.182 8.313 ( 0.838 -8.752 -5.234) 10.232 8.739 ( 2.319 3.338 -11.188) 11.903 8.794 ( 1.759 -2.218 -12.310) 12.631 9.275 ( 1.271 2.299 -0.655) 2.708 9.311 ( 0.965 -1.154 0.902) 1.754 10.283 ( -1.775 8.444 6.898) 11.047 10.507 ( -4.894 -14.298 10.761) 18.552 17.245 ( -10.802 15.989 -10.318) 21.881 17.481 ( -7.200 -8.497 -9.489) 14.632 18.008 ( 10.350 3.012 -11.358) 15.659 18.059 ( 4.447 -1.886 -9.171) 10.366 ======================= Grid point 110 (43/105) ======================= q-point: ( 0.22 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 11.259 -0.729 12.340) 16.721 1.143 ( 5.336 -10.518 9.413) 15.090 1.309 ( 7.392 11.523 5.015) 14.580 1.559 ( 4.712 -12.097 3.922) 13.562 1.850 ( 3.022 3.617 6.431) 7.973 1.925 ( 1.728 -4.188 6.762) 8.140 2.543 ( 0.239 9.015 -0.265) 9.022 2.676 ( -2.026 -4.334 -3.316) 5.821 3.439 ( -2.491 4.240 4.472) 6.647 3.507 ( -2.593 -2.304 11.096) 11.625 3.602 ( -1.434 7.291 -1.947) 7.681 3.724 ( -5.905 -3.168 -4.226) 7.923 4.004 ( -8.232 4.859 3.971) 10.351 4.105 ( -5.490 -2.967 4.244) 7.547 4.408 ( 7.204 4.570 17.344) 19.329 4.529 ( 1.253 -7.013 14.712) 16.346 4.676 ( -11.164 7.625 -3.411) 13.943 4.831 ( -9.324 -8.100 -1.657) 12.462 5.303 ( 4.488 4.866 2.375) 7.033 5.440 ( 5.595 -8.509 1.974) 10.374 5.691 ( 5.196 3.534 15.998) 17.188 5.770 ( 5.644 -3.876 14.931) 16.426 6.532 ( -4.043 12.531 2.033) 13.323 6.774 ( -5.135 -11.686 0.282) 12.767 8.095 ( -0.768 12.664 -6.271) 14.152 8.313 ( -1.022 -8.218 -7.002) 10.844 8.806 ( 3.641 -0.440 -9.924) 10.580 8.823 ( 1.176 -1.772 -10.546) 10.758 9.310 ( 2.100 1.973 0.911) 3.022 9.340 ( 1.902 -0.780 1.462) 2.523 10.238 ( -2.438 6.249 5.437) 8.634 10.390 ( -5.999 -8.949 8.939) 13.999 17.090 ( -4.238 13.830 -5.404) 15.441 17.335 ( -6.223 -10.690 -6.242) 13.855 18.114 ( 0.712 2.134 -8.475) 8.769 18.155 ( 3.479 -1.925 -12.194) 12.826 ======================= Grid point 111 (44/105) ======================= q-point: ( 0.33 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 12.760 -1.324 6.102) 14.206 1.345 ( 14.190 -5.749 7.205) 16.921 1.523 ( 12.217 8.496 2.834) 15.149 1.715 ( 8.532 -10.164 2.656) 13.534 1.910 ( 3.307 2.363 1.606) 4.370 1.969 ( 3.043 -3.550 1.710) 4.979 2.515 ( -3.650 6.205 -0.724) 7.235 2.580 ( -7.077 -0.359 -1.783) 7.307 3.358 ( -4.500 5.126 6.819) 9.645 3.452 ( -2.668 -1.475 14.198) 14.521 3.531 ( -8.738 7.234 -3.182) 11.782 3.675 ( 2.896 0.114 -6.084) 6.739 3.842 ( -7.795 1.785 5.213) 9.546 3.987 ( -4.088 -8.380 3.241) 9.871 4.340 ( -11.878 2.062 -4.598) 12.903 4.373 ( -12.369 -1.898 -1.611) 12.617 4.642 ( 5.820 4.878 19.609) 21.028 4.776 ( 1.869 -8.764 16.726) 18.975 5.393 ( 3.295 5.108 4.350) 7.475 5.491 ( -0.116 -3.794 7.639) 8.530 5.817 ( 7.115 4.209 12.696) 15.150 5.937 ( 9.252 -7.118 8.245) 14.292 6.456 ( -2.800 11.755 2.223) 12.287 6.667 ( -5.265 -9.270 0.676) 10.682 8.085 ( 0.057 10.762 -7.315) 13.013 8.266 ( -3.563 -6.427 -8.095) 10.933 8.848 ( 1.397 -0.873 -8.455) 8.614 8.867 ( 2.055 -3.214 -8.562) 9.373 9.355 ( 2.150 2.023 2.792) 4.063 9.380 ( 1.772 -0.346 2.862) 3.384 10.194 ( -1.710 3.712 3.625) 5.464 10.279 ( -4.738 -4.704 6.120) 9.057 17.061 ( 0.894 8.918 -4.120) 9.864 17.236 ( -3.758 -8.291 -5.035) 10.402 18.100 ( -1.478 2.551 -6.522) 7.157 18.163 ( -1.936 -3.629 -9.178) 10.057 ======================= Grid point 112 (45/105) ======================= q-point: ( 0.44 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 11.114 0.760 1.677) 11.266 1.590 ( 8.092 -2.266 1.090) 8.474 1.714 ( 3.945 2.865 1.189) 5.019 1.775 ( -2.931 -3.312 0.933) 4.521 2.038 ( 10.140 3.545 -0.856) 10.776 2.116 ( 10.141 -3.823 -1.090) 10.892 2.357 ( -9.904 5.520 0.416) 11.346 2.420 ( -9.244 -0.646 1.198) 9.343 3.288 ( -1.651 8.818 5.831) 10.700 3.329 ( -6.275 13.702 4.079) 15.613 3.469 ( 2.626 -8.453 10.147) 13.465 3.596 ( -9.189 -10.709 5.712) 15.223 3.842 ( 7.300 4.576 -2.798) 9.059 3.965 ( -1.025 -6.588 -2.014) 6.965 4.116 ( -6.859 0.901 -5.961) 9.132 4.162 ( -7.821 -3.514 -4.362) 9.620 4.754 ( 4.328 0.813 22.537) 22.963 4.802 ( -0.275 -4.153 21.537) 21.935 5.435 ( 1.415 2.801 8.617) 9.170 5.467 ( -1.685 -0.216 9.435) 9.587 5.967 ( 6.791 4.757 8.656) 11.987 6.048 ( 0.200 -2.245 6.659) 7.030 6.456 ( 3.298 4.669 0.771) 5.768 6.557 ( -5.628 -4.677 0.358) 7.327 8.109 ( 2.447 5.054 -7.885) 9.680 8.181 ( -4.356 -1.771 -8.249) 9.495 8.876 ( 1.171 -1.784 -7.391) 7.693 8.888 ( 0.085 -3.182 -7.472) 8.122 9.392 ( 1.339 1.639 4.188) 4.692 9.403 ( 0.311 0.599 4.255) 4.308 10.176 ( 0.168 1.083 2.633) 2.852 10.204 ( -2.579 -1.616 3.569) 4.691 17.106 ( 3.025 3.148 -4.348) 6.162 17.170 ( -3.102 -3.061 -4.748) 6.444 18.080 ( 0.062 0.218 -5.314) 5.318 18.109 ( -2.591 -2.594 -6.286) 7.277 ======================= Grid point 135 (46/105) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.000 0.000 12.965) 12.965 1.219 ( 0.000 0.000 14.954) 14.954 1.458 ( 0.000 0.000 -0.425) 0.425 1.718 ( 0.000 0.000 8.439) 8.439 1.723 ( 0.000 0.000 15.887) 15.887 2.060 ( 0.000 0.000 3.038) 3.038 2.436 ( 0.000 0.000 10.171) 10.171 2.914 ( 0.000 0.000 -5.323) 5.323 3.100 ( 0.000 0.000 5.237) 5.237 3.658 ( 0.000 0.000 2.999) 2.999 3.939 ( 0.000 0.000 -4.196) 4.196 4.059 ( 0.000 0.000 0.802) 0.802 4.146 ( 0.000 0.000 7.369) 7.369 4.414 ( 0.000 0.000 9.003) 9.003 4.583 ( 0.000 0.000 -7.455) 7.455 4.610 ( 0.000 0.000 21.430) 21.430 4.740 ( 0.000 0.000 -0.839) 0.839 4.931 ( 0.000 0.000 1.694) 1.694 5.511 ( 0.000 0.000 20.991) 20.991 5.569 ( 0.000 0.000 25.128) 25.128 5.737 ( 0.000 0.000 -4.703) 4.703 5.953 ( 0.000 0.000 6.161) 6.161 6.428 ( 0.000 0.000 16.372) 16.372 7.172 ( 0.000 0.000 -6.219) 6.219 7.781 ( 0.000 0.000 -2.527) 2.527 8.420 ( 0.000 0.000 -2.117) 2.117 8.454 ( 0.000 0.000 -16.306) 16.306 8.460 ( 0.000 0.000 -3.774) 3.774 9.152 ( 0.000 0.000 -2.287) 2.287 9.380 ( 0.000 0.000 1.927) 1.927 10.167 ( 0.000 0.000 1.326) 1.326 11.205 ( 0.000 0.000 -5.914) 5.914 16.534 ( 0.000 0.000 0.940) 0.940 17.385 ( 0.000 0.000 -8.988) 8.988 17.763 ( 0.000 0.000 -1.656) 1.656 17.973 ( 0.000 0.000 -6.259) 6.259 ======================= Grid point 136 (47/105) ======================= q-point: ( 0.11 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -1.029 0.000 16.001) 16.034 1.219 ( 5.520 0.000 9.777) 11.228 1.511 ( 4.623 0.000 -2.849) 5.431 1.772 ( 5.149 0.000 8.513) 9.949 1.805 ( 6.141 0.000 12.929) 14.313 2.072 ( 1.056 0.000 3.006) 3.186 2.408 ( -2.289 0.000 10.121) 10.376 2.860 ( -5.330 0.000 -4.894) 7.236 3.145 ( 4.418 0.000 4.255) 6.134 3.603 ( -5.174 0.000 2.730) 5.850 3.798 ( -15.032 0.000 -2.745) 15.281 4.058 ( -0.150 0.000 2.401) 2.406 4.093 ( -1.850 0.000 4.168) 4.560 4.246 ( -8.507 0.000 14.588) 16.888 4.492 ( -7.949 0.000 -6.984) 10.581 4.596 ( 5.428 0.000 13.370) 14.430 4.917 ( -4.180 0.000 -2.240) 4.742 5.118 ( 18.438 0.000 4.001) 18.867 5.372 ( -9.979 0.000 11.435) 15.177 5.561 ( 6.246 0.000 17.200) 18.299 5.858 ( 4.370 0.000 10.986) 11.823 5.970 ( 1.814 0.000 8.296) 8.492 6.416 ( -0.839 0.000 14.764) 14.788 7.146 ( -2.766 0.000 -3.532) 4.486 7.736 ( -3.229 0.000 -1.435) 3.534 8.335 ( -4.844 0.000 -8.676) 9.936 8.518 ( 8.142 0.000 -4.759) 9.431 8.583 ( 5.158 0.000 -10.819) 11.985 9.181 ( 2.881 0.000 -2.245) 3.652 9.383 ( 0.359 0.000 2.063) 2.094 10.156 ( -1.030 0.000 1.132) 1.531 11.068 ( -12.064 0.000 -2.376) 12.296 16.565 ( 2.949 0.000 0.460) 2.985 17.426 ( 1.839 0.000 -11.250) 11.399 17.813 ( 5.330 0.000 -3.593) 6.428 17.965 ( -0.656 0.000 -5.824) 5.861 ======================= Grid point 137 (48/105) ======================= q-point: ( 0.22 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 6.319 0.000 11.928) 13.498 1.356 ( 7.438 0.000 3.348) 8.157 1.597 ( 2.899 0.000 -2.936) 4.126 1.898 ( 2.089 0.000 8.725) 8.972 1.915 ( 8.421 0.000 8.279) 11.809 2.094 ( 0.710 0.000 2.725) 2.816 2.374 ( -0.302 0.000 8.661) 8.666 2.701 ( -10.238 0.000 -3.449) 10.803 3.269 ( 6.734 0.000 1.451) 6.889 3.462 ( -14.669 0.000 0.090) 14.669 3.463 ( -8.323 0.000 2.594) 8.718 4.047 ( -1.112 0.000 5.797) 5.903 4.078 ( -3.771 0.000 3.232) 4.966 4.123 ( -0.793 0.000 11.180) 11.208 4.293 ( -11.240 0.000 -8.767) 14.255 4.698 ( -14.928 0.000 -4.243) 15.520 4.759 ( 9.965 0.000 16.384) 19.177 5.288 ( 0.085 0.000 5.323) 5.323 5.314 ( 2.622 0.000 5.840) 6.402 5.804 ( 15.035 0.000 7.769) 16.924 5.853 ( -4.396 0.000 14.318) 14.978 6.039 ( 5.524 0.000 13.151) 14.264 6.401 ( -0.827 0.000 15.088) 15.110 7.054 ( -6.303 0.000 2.494) 6.778 7.694 ( -0.252 0.000 -1.151) 1.178 8.259 ( -3.180 0.000 -8.313) 8.901 8.662 ( 2.958 0.000 -10.073) 10.498 8.692 ( 8.020 0.000 -7.977) 11.312 9.264 ( 4.893 0.000 -1.609) 5.151 9.392 ( 0.487 0.000 2.435) 2.483 10.131 ( -1.108 0.000 0.559) 1.241 10.786 ( -14.421 0.000 1.920) 14.548 16.652 ( 5.568 0.000 -0.852) 5.633 17.404 ( -3.905 0.000 -10.245) 10.964 17.950 ( 6.493 0.000 -8.584) 10.763 17.954 ( -0.281 0.000 -4.949) 4.957 ======================= Grid point 138 (49/105) ======================= q-point: ( 0.33 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 13.121 0.000 5.914) 14.392 1.501 ( 6.460 0.000 -1.796) 6.705 1.623 ( 0.495 0.000 -0.569) 0.755 1.907 ( -0.031 0.000 5.246) 5.246 2.072 ( 0.740 0.000 4.206) 4.271 2.097 ( 4.530 0.000 4.617) 6.468 2.394 ( 1.457 0.000 5.518) 5.707 2.461 ( -12.501 0.000 -0.372) 12.507 3.167 ( -10.218 0.000 -0.457) 10.229 3.273 ( -10.108 0.000 1.909) 10.287 3.475 ( 9.186 0.000 -1.205) 9.265 3.973 ( -4.503 0.000 9.956) 10.927 4.007 ( -2.890 0.000 9.496) 9.926 4.056 ( -11.422 0.000 -10.977) 15.842 4.169 ( 3.201 0.000 3.053) 4.423 4.427 ( -10.223 0.000 -3.258) 10.730 4.977 ( 10.968 0.000 17.029) 20.256 5.296 ( -0.135 0.000 1.404) 1.411 5.327 ( 0.110 0.000 2.472) 2.475 5.712 ( -8.761 0.000 13.181) 15.827 6.046 ( 8.300 0.000 12.283) 14.824 6.221 ( 11.995 0.000 11.641) 16.715 6.367 ( -2.708 0.000 17.455) 17.664 6.897 ( -8.952 0.000 8.015) 12.016 7.736 ( 4.330 0.000 -2.482) 4.991 8.175 ( -5.661 0.000 -8.286) 10.035 8.727 ( 3.803 0.000 -9.009) 9.779 8.819 ( 4.231 0.000 -9.249) 10.171 9.358 ( 3.861 0.000 0.383) 3.880 9.402 ( 0.507 0.000 2.938) 2.982 10.124 ( 0.798 0.000 -0.161) 0.814 10.515 ( -11.906 0.000 2.688) 12.206 16.786 ( 7.539 0.000 -2.679) 8.000 17.288 ( -7.124 0.000 -8.330) 10.961 17.961 ( 1.050 0.000 -4.549) 4.669 18.036 ( 1.881 0.000 -9.224) 9.414 ======================= Grid point 139 (50/105) ======================= q-point: ( 0.44 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 3.305 0.000 -3.675) 4.943 1.625 ( 1.143 0.000 -0.588) 1.286 1.745 ( 13.271 0.000 0.757) 13.292 1.941 ( 4.625 0.000 4.600) 6.523 1.971 ( -8.368 0.000 0.742) 8.401 2.106 ( -8.895 0.000 4.232) 9.850 2.331 ( 2.886 0.000 4.468) 5.319 2.398 ( -1.722 0.000 3.987) 4.343 3.031 ( -2.318 0.000 -0.286) 2.335 3.085 ( -7.115 0.000 0.230) 7.119 3.663 ( 9.090 0.000 -4.953) 10.352 3.847 ( -9.301 0.000 -9.059) 12.983 3.917 ( -0.810 0.000 10.385) 10.416 3.941 ( -2.937 0.000 10.917) 11.305 4.232 ( 2.817 0.000 1.314) 3.109 4.292 ( -3.866 0.000 -1.147) 4.032 5.175 ( 7.542 0.000 10.636) 13.039 5.270 ( -2.567 0.000 1.160) 2.817 5.364 ( 4.677 0.000 4.838) 6.729 5.521 ( -9.520 0.000 12.126) 15.417 6.185 ( 5.940 0.000 16.992) 18.001 6.292 ( -4.598 0.000 18.126) 18.700 6.470 ( 11.895 0.000 10.581) 15.920 6.698 ( -10.590 0.000 10.635) 15.008 7.862 ( 7.725 0.000 -4.728) 9.057 8.030 ( -8.270 0.000 -6.993) 10.830 8.809 ( 3.763 0.000 -8.849) 9.616 8.857 ( -0.518 0.000 -9.223) 9.237 9.408 ( 1.122 0.000 2.456) 2.700 9.413 ( 0.388 0.000 3.193) 3.217 10.177 ( 4.524 0.000 -0.057) 4.524 10.309 ( -8.411 0.000 1.349) 8.518 16.951 ( 8.586 0.000 -4.658) 9.768 17.127 ( -8.509 0.000 -6.548) 10.737 17.995 ( 2.150 0.000 -5.319) 5.737 18.036 ( -1.486 0.000 -7.240) 7.391 ======================= Grid point 144 (51/105) ======================= q-point: ( 0.00 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.000 -3.391 16.293) 16.642 1.294 ( 0.000 0.348 2.951) 2.971 1.352 ( 0.000 -1.560 13.073) 13.165 1.655 ( 0.000 1.745 5.484) 5.755 1.910 ( 0.000 8.815 13.031) 15.732 2.109 ( 0.000 1.956 5.646) 5.976 2.462 ( 0.000 3.190 5.590) 6.436 2.763 ( 0.000 -9.963 -1.580) 10.087 3.231 ( 0.000 9.007 1.048) 9.067 3.669 ( 0.000 0.391 2.337) 2.369 3.888 ( 0.000 -4.176 -3.325) 5.338 4.034 ( 0.000 -2.764 1.435) 3.114 4.153 ( 0.000 0.729 5.823) 5.869 4.287 ( 0.000 -6.854 3.492) 7.692 4.566 ( 0.000 -3.250 21.140) 21.389 4.694 ( 0.000 0.884 1.501) 1.742 4.760 ( 0.000 5.464 -0.842) 5.529 4.952 ( 0.000 1.278 1.170) 1.733 5.358 ( 0.000 -4.835 18.468) 19.091 5.666 ( 0.000 -6.267 -1.114) 6.365 5.767 ( 0.000 10.181 22.810) 24.979 5.984 ( 0.000 1.982 7.884) 8.129 6.490 ( 0.000 6.177 12.715) 14.136 7.078 ( 0.000 -8.507 -4.254) 9.511 7.863 ( 0.000 7.211 -3.836) 8.168 8.331 ( 0.000 -6.129 -7.554) 9.727 8.489 ( 0.000 2.398 -5.218) 5.742 8.507 ( 0.000 2.489 -10.255) 10.553 9.174 ( 0.000 2.137 -2.245) 3.099 9.359 ( 0.000 -2.048 1.177) 2.362 10.229 ( 0.000 6.238 2.074) 6.574 11.033 ( 0.000 -15.208 -1.489) 15.280 16.747 ( 0.000 18.193 -6.184) 19.215 17.371 ( 0.000 -1.584 -9.893) 10.019 17.765 ( 0.000 0.423 -1.576) 1.632 17.946 ( 0.000 -2.720 -5.936) 6.529 ======================= Grid point 145 (52/105) ======================= q-point: ( 0.11 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 4.336 -3.727 11.488) 12.833 1.271 ( -1.836 6.741 12.925) 14.693 1.396 ( 5.297 -9.375 5.091) 11.910 1.700 ( 3.713 -0.395 4.653) 5.966 1.931 ( 1.322 5.345 11.621) 12.859 2.124 ( 1.105 1.571 5.597) 5.918 2.442 ( -1.599 3.813 5.653) 7.004 2.737 ( -2.748 -8.139 -2.910) 9.070 3.255 ( 2.502 8.213 1.100) 8.656 3.625 ( -4.881 2.357 2.445) 5.946 3.760 ( -9.184 -4.094 -2.657) 10.400 4.013 ( -4.935 -4.890 4.429) 8.239 4.128 ( 0.225 2.842 2.134) 3.561 4.212 ( -6.358 -0.449 7.087) 9.532 4.532 ( 1.547 2.116 10.542) 10.863 4.667 ( -3.726 6.610 2.244) 7.913 4.883 ( -1.390 -4.469 1.246) 4.843 5.023 ( 10.721 -7.062 5.534) 13.980 5.344 ( -2.859 -1.377 10.181) 10.664 5.544 ( -0.683 -2.719 8.995) 9.422 5.894 ( 5.373 3.463 17.404) 18.541 5.998 ( 1.276 1.956 9.469) 9.753 6.487 ( -0.170 6.858 12.007) 13.829 7.059 ( -2.007 -7.859 -1.358) 8.224 7.823 ( -3.011 7.790 -3.316) 8.986 8.303 ( -2.687 -3.642 -8.787) 9.884 8.525 ( 5.817 0.963 -5.618) 8.144 8.585 ( 4.129 0.049 -10.108) 10.919 9.200 ( 2.596 1.878 -2.111) 3.837 9.365 ( 0.618 -1.799 1.292) 2.300 10.215 ( -1.297 5.931 1.875) 6.354 10.929 ( -9.377 -12.572 0.422) 15.690 16.734 ( -0.447 14.802 -4.130) 15.374 17.391 ( 0.081 -3.726 -11.249) 11.851 17.822 ( 5.627 0.989 -3.923) 6.930 17.953 ( 0.494 -1.299 -5.906) 6.067 ======================= Grid point 146 (53/105) ======================= q-point: ( 0.22 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 5.111 -0.353 6.381) 8.183 1.316 ( 6.655 0.670 8.322) 10.676 1.514 ( 5.058 -7.798 5.512) 10.806 1.798 ( 5.965 -4.646 4.310) 8.703 1.945 ( 0.427 0.149 8.724) 8.736 2.135 ( -0.253 -0.603 5.147) 5.188 2.418 ( -0.657 4.822 4.470) 6.608 2.646 ( -6.127 -2.913 -3.875) 7.813 3.327 ( 3.310 4.957 0.061) 5.961 3.472 ( -8.124 3.992 -0.001) 9.052 3.578 ( -9.045 5.756 -0.053) 10.721 3.915 ( -3.645 -9.303 7.752) 12.646 4.059 ( -5.234 -0.284 5.411) 7.534 4.165 ( -0.529 2.702 1.750) 3.263 4.404 ( -10.820 7.726 -2.190) 13.475 4.675 ( -13.453 -1.920 -2.621) 13.840 4.779 ( 8.829 1.649 15.537) 17.947 5.190 ( 4.591 -9.587 10.956) 15.265 5.299 ( -0.330 0.208 2.227) 2.261 5.661 ( 6.548 -9.586 5.027) 12.650 5.961 ( 3.081 5.756 17.421) 18.604 6.059 ( 5.467 1.665 13.030) 14.228 6.478 ( -1.115 7.007 13.472) 15.226 6.991 ( -4.756 -6.033 4.103) 8.709 7.775 ( -1.172 7.635 -3.235) 8.374 8.247 ( -2.939 -1.879 -8.802) 9.468 8.650 ( 3.126 -1.146 -9.784) 10.335 8.670 ( 6.554 -1.776 -7.372) 10.022 9.275 ( 4.469 1.186 -1.298) 4.802 9.384 ( 1.218 -0.926 1.526) 2.161 10.182 ( -1.735 4.987 1.262) 5.429 10.702 ( -11.938 -7.818 2.729) 14.528 16.755 ( 2.714 9.470 -2.785) 10.238 17.345 ( -4.111 -5.658 -9.593) 11.872 17.952 ( 5.769 0.259 -8.344) 10.147 17.960 ( 0.162 0.443 -5.408) 5.429 ======================= Grid point 147 (54/105) ======================= q-point: ( 0.33 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 8.332 -4.218 0.123) 9.340 1.490 ( 10.677 2.411 4.436) 11.811 1.592 ( 3.258 -3.130 4.718) 6.532 1.875 ( 0.443 -1.731 1.065) 2.080 2.019 ( 6.624 -5.800 7.401) 11.502 2.114 ( -1.071 -2.307 3.975) 4.719 2.382 ( -4.715 3.665 1.320) 6.116 2.515 ( -5.071 3.161 -0.490) 5.996 3.240 ( -8.436 6.604 -1.092) 10.769 3.342 ( -10.087 6.172 1.130) 11.879 3.520 ( 6.158 3.943 -2.363) 7.684 3.859 ( -2.200 -9.127 8.596) 12.729 3.978 ( -2.859 -2.178 5.306) 6.409 4.093 ( -7.946 2.670 -4.306) 9.424 4.211 ( -5.871 2.406 3.928) 7.463 4.397 ( -11.354 -3.072 -2.853) 12.103 4.991 ( 10.478 1.449 17.244) 20.230 5.248 ( 1.805 -5.883 10.201) 11.913 5.312 ( 1.334 1.267 -2.075) 2.774 5.664 ( -4.927 -5.352 5.433) 9.079 6.080 ( 7.022 3.474 16.772) 18.512 6.227 ( 10.644 0.309 13.330) 17.061 6.433 ( -3.186 6.182 15.692) 17.164 6.867 ( -7.425 -3.422 8.337) 11.676 7.790 ( 2.760 5.458 -4.097) 7.361 8.165 ( -5.423 -1.453 -8.745) 10.392 8.711 ( 3.371 -1.319 -8.465) 9.206 8.781 ( 3.792 -3.450 -8.362) 9.808 9.362 ( 3.691 0.756 0.831) 3.858 9.414 ( 1.697 0.653 1.648) 2.454 10.157 ( -0.302 3.264 0.392) 3.301 10.472 ( -10.314 -4.121 2.746) 11.442 16.840 ( 5.471 5.144 -3.392) 8.240 17.241 ( -5.963 -4.536 -7.814) 10.825 17.965 ( 0.555 0.442 -4.765) 4.818 18.025 ( 1.389 -1.050 -8.556) 8.731 ======================= Grid point 148 (55/105) ======================= q-point: ( 0.44 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 6.547 -1.538 -2.423) 7.149 1.642 ( 0.476 0.245 -0.604) 0.808 1.723 ( 10.679 -1.376 2.274) 11.004 1.866 ( -2.078 -3.443 0.547) 4.058 2.026 ( -0.509 -0.528 4.080) 4.145 2.132 ( -5.917 3.822 1.161) 7.140 2.309 ( 4.823 -0.142 4.200) 6.397 2.437 ( -4.793 2.122 2.751) 5.920 3.112 ( -2.813 7.704 -0.513) 8.218 3.154 ( -6.747 6.743 0.262) 9.542 3.674 ( 8.134 0.455 -6.118) 10.188 3.813 ( -3.755 -5.081 -1.639) 6.528 3.920 ( -3.137 -1.135 8.594) 9.219 3.926 ( -4.922 1.493 7.093) 8.762 4.164 ( 0.884 -5.535 1.512) 5.806 4.232 ( -5.476 -5.802 -0.724) 8.011 5.171 ( 6.599 -0.162 13.480) 15.010 5.254 ( -1.790 -1.922 9.892) 10.235 5.377 ( 5.798 1.976 -0.495) 6.146 5.526 ( -7.889 -0.217 5.132) 9.414 6.213 ( 6.135 2.836 18.564) 19.756 6.326 ( -4.429 2.515 18.835) 19.512 6.479 ( 10.679 1.367 10.276) 14.883 6.692 ( -9.717 -1.014 10.211) 14.132 7.885 ( 6.371 2.384 -5.750) 8.907 8.031 ( -7.438 -0.123 -7.590) 10.628 8.780 ( 3.023 -2.463 -8.008) 8.906 8.817 ( -0.226 -3.543 -8.208) 8.943 9.419 ( 1.970 1.380 2.366) 3.373 9.438 ( 0.220 1.684 2.218) 2.794 10.185 ( 3.270 0.858 0.167) 3.385 10.292 ( -7.231 -1.544 1.328) 7.512 16.968 ( 6.858 1.581 -4.813) 8.526 17.109 ( -6.901 -1.710 -6.355) 9.535 17.987 ( 1.566 -0.649 -5.043) 5.321 18.021 ( -1.386 -1.388 -6.631) 6.915 ======================= Grid point 153 (56/105) ======================= q-point: ( 0.00 0.40 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.000 -0.745 15.279) 15.297 1.134 ( 0.000 -7.136 7.749) 10.534 1.541 ( 0.000 11.284 11.360) 16.012 1.688 ( 0.000 -1.789 5.160) 5.461 2.022 ( 0.000 3.179 11.194) 11.637 2.088 ( 0.000 -3.256 8.456) 9.061 2.544 ( 0.000 3.888 0.583) 3.931 2.614 ( 0.000 -4.463 -0.707) 4.518 3.420 ( 0.000 10.002 -0.625) 10.021 3.607 ( 0.000 -7.594 -0.492) 7.610 3.858 ( 0.000 2.527 0.476) 2.571 3.948 ( 0.000 -5.341 2.399) 5.855 4.174 ( 0.000 1.247 1.196) 1.728 4.203 ( 0.000 -2.084 -0.711) 2.202 4.532 ( 0.000 0.830 21.287) 21.303 4.608 ( 0.000 -6.007 16.188) 17.267 4.891 ( 0.000 5.303 -2.608) 5.910 4.955 ( 0.000 -1.286 -0.719) 1.473 5.372 ( 0.000 5.341 9.617) 11.001 5.517 ( 0.000 -8.205 3.705) 9.003 5.928 ( 0.000 5.874 19.727) 20.583 5.997 ( 0.000 -1.163 14.175) 14.222 6.659 ( 0.000 10.301 5.530) 11.692 6.876 ( 0.000 -11.139 -0.243) 11.142 8.027 ( 0.000 8.682 -5.724) 10.399 8.192 ( 0.000 -7.791 -7.149) 10.574 8.531 ( 0.000 1.457 -7.434) 7.575 8.539 ( 0.000 0.660 -8.904) 8.928 9.231 ( 0.000 3.485 -1.765) 3.907 9.303 ( 0.000 -3.453 -0.441) 3.481 10.411 ( 0.000 12.097 3.444) 12.578 10.700 ( 0.000 -16.646 3.113) 16.935 17.103 ( 0.000 15.066 -13.375) 20.146 17.306 ( 0.000 -5.844 -12.473) 13.774 17.793 ( 0.000 2.726 -2.113) 3.450 17.871 ( 0.000 -4.523 -4.375) 6.293 ======================= Grid point 154 (57/105) ======================= q-point: ( 0.11 0.40 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 4.452 -0.504 12.282) 13.074 1.189 ( 5.092 -7.465 8.444) 12.368 1.489 ( -3.560 11.594 12.452) 17.382 1.673 ( -1.271 -5.051 6.279) 8.159 1.999 ( -1.778 2.777 9.300) 9.868 2.077 ( -1.111 -4.755 7.989) 9.363 2.541 ( -0.100 5.140 0.325) 5.151 2.624 ( 0.417 -3.699 -2.326) 4.390 3.430 ( 0.888 9.211 -0.882) 9.296 3.604 ( -0.279 -7.506 -0.967) 7.573 3.739 ( -8.013 5.392 1.083) 9.719 3.878 ( -6.468 -7.698 2.901) 10.465 4.194 ( 0.936 3.195 1.091) 3.504 4.226 ( -1.311 0.243 2.514) 2.846 4.586 ( 6.161 4.157 17.470) 18.985 4.716 ( 6.457 -8.276 12.552) 16.362 4.814 ( -6.195 5.644 -0.342) 8.388 4.918 ( -3.399 -4.516 -0.834) 5.714 5.358 ( -1.585 3.135 7.560) 8.337 5.453 ( -3.056 -5.634 5.970) 8.759 5.971 ( 3.514 3.570 18.102) 18.782 6.015 ( 1.792 -0.641 14.305) 14.431 6.663 ( 0.112 10.210 6.956) 12.355 6.871 ( -0.738 -10.447 2.483) 10.764 8.004 ( -1.848 9.746 -6.019) 11.603 8.185 ( -0.828 -7.995 -7.950) 11.305 8.554 ( 2.884 1.616 -7.314) 8.027 8.579 ( 2.748 -0.789 -8.814) 9.266 9.251 ( 1.984 3.148 -1.576) 4.041 9.315 ( 1.273 -3.083 -0.314) 3.350 10.386 ( -2.435 11.121 3.278) 11.847 10.645 ( -5.108 -14.598 3.384) 15.832 17.043 ( -4.320 14.451 -9.538) 17.846 17.271 ( -3.354 -8.559 -11.069) 14.388 17.857 ( 5.365 2.556 -4.897) 7.701 17.913 ( 3.155 -2.695 -5.759) 7.098 ======================= Grid point 155 (58/105) ======================= q-point: ( 0.22 0.40 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 6.404 0.580 7.100) 9.579 1.317 ( 6.885 -6.857 7.893) 12.519 1.476 ( 3.695 8.936 11.929) 15.356 1.673 ( 2.649 -8.984 7.288) 11.868 1.963 ( -1.608 2.536 5.344) 6.130 2.048 ( -1.684 -5.696 5.868) 8.349 2.537 ( -0.587 5.727 -0.601) 5.788 2.612 ( -1.812 -1.845 -3.248) 4.152 3.451 ( 0.785 7.350 -1.614) 7.566 3.570 ( -5.084 0.774 -3.857) 6.428 3.608 ( -2.753 1.436 1.592) 3.489 3.739 ( -6.423 -8.032 4.298) 11.147 4.116 ( -6.681 5.246 6.491) 10.691 4.191 ( -3.067 -1.049 3.417) 4.709 4.539 ( -12.538 5.561 -1.487) 13.796 4.625 ( -13.807 -3.253 -2.265) 14.365 4.837 ( 9.760 4.961 15.605) 19.062 4.986 ( 7.879 -9.731 13.367) 18.315 5.335 ( 0.714 4.067 2.884) 5.037 5.468 ( 3.242 -8.957 3.597) 10.182 6.051 ( 4.401 3.170 17.984) 18.784 6.082 ( 5.098 0.057 15.139) 15.975 6.647 ( -1.876 9.492 10.154) 14.026 6.836 ( -2.881 -9.112 6.965) 11.825 7.965 ( -1.831 10.592 -6.664) 12.648 8.155 ( -2.188 -7.648 -8.872) 11.916 8.630 ( 3.586 -0.306 -8.062) 8.828 8.640 ( 3.605 -1.135 -7.464) 8.367 9.310 ( 3.636 2.222 -0.859) 4.347 9.354 ( 2.532 -2.015 0.021) 3.236 10.321 ( -3.717 8.726 2.664) 9.852 10.513 ( -7.303 -10.289 3.418) 13.072 16.976 ( -1.818 11.751 -5.948) 13.295 17.192 ( -3.953 -9.600 -8.130) 13.187 17.959 ( 3.809 0.412 -7.555) 8.470 17.965 ( 1.605 -0.041 -6.441) 6.638 ======================= Grid point 156 (59/105) ======================= q-point: ( 0.33 0.40 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 8.592 1.401 2.982) 9.202 1.461 ( 7.378 -5.338 4.069) 9.975 1.626 ( 9.373 7.103 7.307) 13.846 1.791 ( 6.304 -8.059 4.378) 11.129 1.947 ( 1.219 0.756 3.052) 3.372 2.014 ( -0.688 -5.302 3.267) 6.265 2.498 ( -4.013 5.368 -1.067) 6.787 2.552 ( -3.808 -0.038 -1.211) 3.996 3.402 ( -5.615 8.974 -2.238) 10.820 3.465 ( -6.655 4.654 -3.412) 8.808 3.577 ( 1.151 0.533 -2.545) 2.844 3.662 ( -1.073 -9.663 5.681) 11.261 3.983 ( -5.518 4.089 8.240) 10.727 4.093 ( -5.984 -4.114 5.521) 9.123 4.257 ( -13.533 2.924 -1.122) 13.891 4.323 ( -13.785 -3.664 -2.499) 14.481 5.037 ( 8.856 3.344 17.093) 19.539 5.126 ( 5.755 -5.619 15.162) 17.163 5.380 ( 2.846 5.564 -2.185) 6.620 5.521 ( 0.932 -8.082 -0.491) 8.150 6.160 ( 6.161 3.872 19.012) 20.357 6.217 ( 7.766 -1.644 16.953) 18.720 6.589 ( -3.549 8.837 11.968) 15.294 6.756 ( -4.858 -7.489 9.532) 13.059 7.938 ( -0.573 8.720 -7.171) 11.304 8.094 ( -3.783 -6.085 -9.031) 11.528 8.691 ( 2.737 -0.270 -7.346) 7.844 8.713 ( 2.905 -2.613 -6.982) 8.000 9.388 ( 3.731 1.602 0.540) 4.096 9.414 ( 3.084 -0.786 0.602) 3.239 10.248 ( -3.103 5.604 1.575) 6.596 10.367 ( -6.769 -6.075 2.499) 9.433 16.971 ( 1.096 7.552 -4.934) 9.088 17.121 ( -3.024 -7.201 -6.538) 10.185 17.978 ( 0.011 0.894 -5.559) 5.630 18.000 ( 0.418 -1.295 -7.012) 7.143 ======================= Grid point 157 (60/105) ======================= q-point: ( 0.44 0.40 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 8.411 0.947 -0.753) 8.497 1.608 ( 6.001 -2.788 0.408) 6.630 1.733 ( -0.222 2.101 0.616) 2.201 1.793 ( -4.700 -3.772 0.695) 6.067 2.045 ( 9.024 3.195 2.359) 9.859 2.126 ( 7.143 -3.850 2.354) 8.449 2.377 ( -5.297 5.173 1.443) 7.543 2.447 ( -7.091 -1.464 1.429) 7.380 3.301 ( -2.976 9.626 -2.957) 10.501 3.322 ( -5.189 8.177 -2.441) 9.988 3.632 ( 2.687 -4.867 -2.101) 5.943 3.656 ( -0.113 -8.697 4.088) 9.610 3.917 ( -0.561 2.669 8.732) 9.148 3.978 ( -5.355 0.690 4.312) 6.910 4.059 ( -3.656 -2.963 1.165) 4.848 4.109 ( -7.006 -5.285 -1.259) 8.865 5.177 ( 4.580 0.901 17.733) 18.337 5.208 ( 1.681 -2.182 17.658) 17.871 5.436 ( 2.904 3.479 -5.221) 6.914 5.498 ( -2.718 -2.503 -2.883) 4.687 6.285 ( 5.594 3.826 20.191) 21.298 6.342 ( 2.037 -1.398 20.277) 20.427 6.545 ( 1.294 5.023 9.580) 10.894 6.642 ( -6.157 -4.068 9.805) 12.272 7.950 ( 1.894 3.774 -7.738) 8.815 8.012 ( -3.918 -2.041 -8.473) 9.555 8.737 ( 1.587 -1.254 -6.680) 6.979 8.749 ( 0.526 -2.496 -6.649) 7.121 9.450 ( 2.089 1.352 1.646) 2.984 9.461 ( 1.100 0.359 1.575) 1.954 10.212 ( -0.060 1.816 0.685) 1.942 10.253 ( -4.094 -2.232 1.142) 4.801 17.010 ( 2.507 2.597 -5.257) 6.377 17.064 ( -2.705 -2.674 -5.856) 6.982 17.978 ( 0.253 -0.001 -4.798) 4.805 17.991 ( -0.881 -1.269 -5.426) 5.642 ======================= Grid point 180 (61/105) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 0.000 -0.327) 0.327 1.326 ( 0.000 0.000 4.669) 4.669 1.649 ( 0.000 0.000 15.470) 15.470 1.942 ( 0.000 0.000 7.208) 7.208 1.950 ( 0.000 0.000 14.343) 14.343 2.096 ( 0.000 0.000 0.750) 0.750 2.645 ( 0.000 0.000 10.342) 10.342 2.803 ( 0.000 0.000 -6.000) 6.000 3.225 ( 0.000 0.000 7.204) 7.204 3.694 ( 0.000 0.000 0.545) 0.545 3.837 ( 0.000 0.000 -5.183) 5.183 4.079 ( 0.000 0.000 1.243) 1.243 4.210 ( 0.000 0.000 0.917) 0.917 4.418 ( 0.000 0.000 -9.252) 9.252 4.553 ( 0.000 0.000 4.260) 4.260 4.766 ( 0.000 0.000 4.696) 4.696 4.941 ( 0.000 0.000 -1.216) 1.216 5.107 ( 0.000 0.000 26.544) 26.544 5.585 ( 0.000 0.000 -8.983) 8.983 5.950 ( 0.000 0.000 22.756) 22.756 6.002 ( 0.000 0.000 18.052) 18.052 6.096 ( 0.000 0.000 8.288) 8.288 6.746 ( 0.000 0.000 13.243) 13.243 7.032 ( 0.000 0.000 -8.091) 8.091 7.752 ( 0.000 0.000 -0.085) 0.085 8.183 ( 0.000 0.000 -10.322) 10.322 8.393 ( 0.000 0.000 -0.638) 0.638 8.403 ( 0.000 0.000 -1.753) 1.753 9.106 ( 0.000 0.000 -2.169) 2.169 9.385 ( 0.000 0.000 -1.472) 1.472 10.193 ( 0.000 0.000 1.707) 1.707 11.060 ( 0.000 0.000 -8.948) 8.948 16.565 ( 0.000 0.000 2.291) 2.291 17.203 ( 0.000 0.000 -9.431) 9.431 17.734 ( 0.000 0.000 -1.205) 1.205 17.865 ( 0.000 0.000 -4.733) 4.733 ======================= Grid point 181 (62/105) ======================= q-point: ( 0.11 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 1.174 0.000 2.899) 3.127 1.355 ( 2.845 0.000 0.112) 2.848 1.608 ( -2.550 0.000 12.854) 13.105 1.993 ( 3.654 0.000 6.750) 7.675 2.000 ( 4.683 0.000 13.760) 14.535 2.107 ( 0.932 0.000 0.727) 1.183 2.616 ( -2.658 0.000 10.391) 10.726 2.757 ( -4.495 0.000 -5.587) 7.170 3.250 ( 2.435 0.000 6.120) 6.587 3.641 ( -4.811 0.000 1.084) 4.932 3.716 ( -11.714 0.000 -4.584) 12.579 4.094 ( 1.119 0.000 1.062) 1.543 4.145 ( -3.466 0.000 2.089) 4.047 4.333 ( -8.034 0.000 -9.090) 12.132 4.496 ( -6.808 0.000 9.697) 11.849 4.776 ( 5.793 0.000 4.520) 7.348 4.861 ( -8.585 0.000 -3.535) 9.284 5.317 ( 12.721 0.000 16.506) 20.840 5.444 ( -8.488 0.000 -1.794) 8.676 5.925 ( 0.653 0.000 18.071) 18.082 6.097 ( 3.435 0.000 10.575) 11.119 6.194 ( 7.685 0.000 14.838) 16.709 6.666 ( -3.417 0.000 8.497) 9.158 7.130 ( 6.072 0.000 2.062) 6.413 7.727 ( -1.927 0.000 0.788) 2.082 8.147 ( -2.778 0.000 -8.956) 9.377 8.441 ( 2.952 0.000 -3.962) 4.941 8.449 ( 4.931 0.000 -2.305) 5.443 9.133 ( 2.753 0.000 -2.397) 3.651 9.391 ( 0.602 0.000 -1.359) 1.487 10.178 ( -1.426 0.000 1.465) 2.044 10.971 ( -8.224 0.000 -7.269) 10.976 16.585 ( 1.963 0.000 1.742) 2.625 17.213 ( 0.380 0.000 -10.445) 10.452 17.762 ( 2.735 0.000 -1.851) 3.302 17.864 ( 0.030 0.000 -4.389) 4.389 ======================= Grid point 182 (63/105) ======================= q-point: ( 0.22 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 2.320 0.000 -1.100) 2.567 1.416 ( 3.471 0.000 2.259) 4.141 1.585 ( 0.229 0.000 5.376) 5.380 2.046 ( 0.970 0.000 6.369) 6.442 2.118 ( 2.785 0.000 3.819) 4.726 2.127 ( 4.256 0.000 8.519) 9.523 2.555 ( -2.789 0.000 9.510) 9.910 2.626 ( -8.096 0.000 -4.053) 9.054 3.313 ( 2.144 0.000 2.835) 3.554 3.440 ( -11.865 0.000 -1.807) 12.001 3.512 ( -7.815 0.000 2.250) 8.132 4.071 ( -8.793 0.000 -8.737) 12.396 4.111 ( -0.328 0.000 2.082) 2.108 4.159 ( -2.920 0.000 0.382) 2.945 4.355 ( -5.990 0.000 10.171) 11.804 4.613 ( -13.974 0.000 -3.608) 14.432 4.941 ( 8.820 0.000 1.800) 9.002 5.327 ( -3.657 0.000 -0.843) 3.753 5.452 ( 0.888 0.000 9.908) 9.948 6.043 ( -7.340 0.000 3.420) 8.097 6.060 ( 11.936 0.000 16.875) 20.670 6.373 ( 9.684 0.000 19.646) 21.903 6.678 ( 2.937 0.000 13.042) 13.368 7.207 ( 0.990 0.000 11.313) 11.356 7.699 ( -0.389 0.000 1.675) 1.719 8.090 ( -2.853 0.000 -8.290) 8.767 8.501 ( 2.926 0.000 -5.864) 6.553 8.564 ( 5.665 0.000 -5.118) 7.634 9.219 ( 5.563 0.000 -2.718) 6.191 9.407 ( 0.936 0.000 -1.017) 1.382 10.141 ( -1.940 0.000 0.696) 2.061 10.758 ( -11.935 0.000 -4.350) 12.703 16.644 ( 3.819 0.000 0.201) 3.824 17.194 ( -2.557 0.000 -10.696) 10.997 17.835 ( 3.937 0.000 -3.761) 5.445 17.869 ( 0.435 0.000 -3.667) 3.693 ======================= Grid point 183 (64/105) ======================= q-point: ( 0.33 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 3.076 0.000 -5.053) 5.916 1.513 ( 4.964 0.000 -3.925) 6.328 1.606 ( 2.863 0.000 4.365) 5.220 2.038 ( -0.797 0.000 7.140) 7.185 2.091 ( -3.596 0.000 -0.792) 3.682 2.248 ( 3.583 0.000 8.019) 8.783 2.459 ( -6.554 0.000 0.777) 6.600 2.518 ( -0.916 0.000 7.072) 7.131 3.159 ( -9.657 0.000 -0.481) 9.669 3.317 ( -11.392 0.000 2.240) 11.610 3.451 ( 5.469 0.000 -0.970) 5.555 3.836 ( -10.441 0.000 -11.274) 15.366 4.102 ( -1.088 0.000 4.085) 4.228 4.166 ( 0.528 0.000 6.182) 6.205 4.278 ( -1.257 0.000 6.859) 6.973 4.361 ( -9.564 0.000 -2.685) 9.934 5.089 ( 4.814 0.000 -3.227) 5.796 5.259 ( -3.496 0.000 -4.004) 5.315 5.455 ( 1.708 0.000 9.376) 9.530 5.872 ( -8.590 0.000 2.475) 8.940 6.319 ( 12.041 0.000 16.751) 20.630 6.583 ( 11.019 0.000 21.634) 24.279 6.712 ( -0.413 0.000 17.255) 17.260 7.167 ( -4.726 0.000 16.964) 17.611 7.722 ( 2.723 0.000 1.241) 2.993 8.021 ( -4.206 0.000 -6.902) 8.083 8.566 ( 3.641 0.000 -6.919) 7.818 8.658 ( 3.270 0.000 -7.094) 7.812 9.341 ( 5.755 0.000 -2.005) 6.094 9.427 ( 1.015 0.000 -0.472) 1.119 10.115 ( -0.177 0.000 -0.649) 0.672 10.513 ( -11.724 0.000 -2.690) 12.028 16.738 ( 5.387 0.000 -2.035) 5.759 17.112 ( -5.260 0.000 -9.215) 10.610 17.884 ( 1.039 0.000 -3.233) 3.396 17.901 ( 2.218 0.000 -4.851) 5.334 ======================= Grid point 184 (65/105) ======================= q-point: ( 0.44 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 2.835 0.000 -7.372) 7.898 1.536 ( -1.366 0.000 -7.724) 7.844 1.763 ( 10.419 0.000 1.536) 10.532 1.964 ( -8.665 0.000 -1.154) 8.742 2.061 ( 3.897 0.000 6.467) 7.550 2.186 ( -7.148 0.000 3.434) 7.930 2.451 ( 3.264 0.000 7.389) 8.078 2.501 ( -1.316 0.000 6.218) 6.356 3.032 ( -2.105 0.000 0.121) 2.109 3.097 ( -8.351 0.000 0.659) 8.377 3.563 ( 5.424 0.000 -4.674) 7.160 3.675 ( -6.032 0.000 -8.018) 10.034 4.084 ( 0.142 0.000 6.273) 6.274 4.126 ( -3.682 0.000 7.464) 8.322 4.274 ( -0.017 0.000 -0.419) 0.420 4.278 ( 0.213 0.000 3.289) 3.296 5.140 ( 1.514 0.000 -6.341) 6.519 5.187 ( -3.242 0.000 -6.270) 7.058 5.551 ( 6.938 0.000 7.605) 10.294 5.705 ( -7.929 0.000 4.567) 9.150 6.525 ( 8.248 0.000 18.279) 20.053 6.657 ( -4.782 0.000 18.856) 19.453 6.814 ( 11.329 0.000 21.142) 23.986 7.025 ( -9.039 0.000 19.783) 21.750 7.804 ( 5.167 0.000 -0.682) 5.212 7.918 ( -5.686 0.000 -3.813) 6.846 8.642 ( 3.419 0.000 -7.794) 8.511 8.686 ( -0.552 0.000 -7.946) 7.965 9.427 ( 2.439 0.000 -0.513) 2.493 9.444 ( 0.392 0.000 -0.025) 0.392 10.155 ( 4.538 0.000 -1.997) 4.958 10.298 ( -9.188 0.000 -2.365) 9.488 16.859 ( 6.383 0.000 -4.567) 7.848 16.991 ( -6.457 0.000 -7.043) 9.555 17.907 ( 1.145 0.000 -3.542) 3.722 17.922 ( -0.044 0.000 -4.399) 4.399 ======================= Grid point 189 (66/105) ======================= q-point: ( 0.00 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 0.000 -0.928 1.806) 2.031 1.367 ( 0.000 2.275 7.625) 7.957 1.662 ( 0.000 2.852 15.275) 15.539 1.789 ( 0.000 -4.470 8.466) 9.573 2.127 ( 0.000 7.469 9.418) 12.020 2.180 ( 0.000 6.067 1.762) 6.317 2.590 ( 0.000 -4.667 6.775) 8.227 2.710 ( 0.000 -7.775 -3.966) 8.728 3.292 ( 0.000 5.927 4.890) 7.684 3.674 ( 0.000 -2.632 -1.728) 3.149 3.829 ( 0.000 0.085 -2.035) 2.037 4.060 ( 0.000 -1.995 1.295) 2.378 4.195 ( 0.000 -1.404 0.145) 1.411 4.268 ( 0.000 -8.971 -5.010) 10.275 4.693 ( 0.000 8.332 -0.438) 8.344 4.821 ( 0.000 4.617 6.309) 7.818 4.920 ( 0.000 -1.917 2.088) 2.835 5.072 ( 0.000 -2.940 20.556) 20.765 5.616 ( 0.000 1.969 -3.066) 3.643 5.766 ( 0.000 -9.222 21.528) 23.420 6.106 ( 0.000 1.459 6.324) 6.490 6.155 ( 0.000 6.267 15.446) 16.669 6.775 ( 0.000 2.626 12.752) 13.020 6.993 ( 0.000 -3.526 -4.425) 5.658 7.802 ( 0.000 4.617 -1.786) 4.950 8.137 ( 0.000 -4.134 -9.096) 9.991 8.412 ( 0.000 1.421 -1.578) 2.124 8.417 ( 0.000 1.153 -2.042) 2.346 9.131 ( 0.000 2.508 -1.837) 3.109 9.361 ( 0.000 -2.398 -0.881) 2.555 10.256 ( 0.000 6.298 0.938) 6.368 10.949 ( 0.000 -10.359 -6.738) 12.358 16.677 ( 0.000 10.141 -1.464) 10.246 17.176 ( 0.000 -2.825 -9.778) 10.178 17.739 ( 0.000 0.580 -1.030) 1.182 17.848 ( 0.000 -1.604 -4.073) 4.378 ======================= Grid point 190 (67/105) ======================= q-point: ( 0.11 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -0.307 -1.155 2.679) 2.933 1.427 ( 3.608 2.459 4.838) 6.517 1.629 ( -1.822 2.953 13.799) 14.229 1.829 ( 3.488 -6.034 8.543) 11.025 2.119 ( -0.399 4.467 7.403) 8.655 2.203 ( 1.363 5.544 3.344) 6.617 2.566 ( -2.058 -3.969 6.645) 8.009 2.671 ( -3.615 -6.949 -3.922) 8.760 3.308 ( 1.517 5.195 4.057) 6.764 3.650 ( -2.696 -0.118 -0.718) 2.793 3.688 ( -11.006 -1.446 -2.816) 11.452 4.074 ( -2.777 -5.463 1.953) 6.432 4.139 ( 0.074 1.109 -1.282) 1.697 4.257 ( -4.141 -2.250 -2.332) 5.258 4.614 ( -7.307 7.513 3.447) 11.032 4.814 ( 3.509 3.740 6.152) 8.009 4.851 ( -7.566 -0.941 -2.865) 8.145 5.230 ( 9.722 -7.228 14.342) 18.774 5.479 ( -7.773 2.635 3.396) 8.882 5.802 ( 1.625 -8.547 16.607) 18.748 6.159 ( 3.724 3.038 8.042) 9.369 6.222 ( 5.482 2.514 14.344) 15.560 6.723 ( -1.459 5.296 9.315) 10.814 7.084 ( 5.674 -4.248 3.833) 8.059 7.777 ( -1.968 4.697 -0.865) 5.166 8.116 ( -1.894 -3.211 -8.796) 9.554 8.442 ( 2.755 0.434 -3.023) 4.113 8.459 ( 3.658 0.565 -3.057) 4.801 9.156 ( 2.558 2.323 -2.053) 4.019 9.369 ( 0.776 -2.220 -0.839) 2.497 10.239 ( -1.638 6.048 0.763) 6.313 10.874 ( -6.990 -9.126 -5.570) 12.774 16.682 ( 0.681 8.893 -1.215) 9.001 17.178 ( -0.280 -3.599 -10.300) 10.914 17.769 ( 2.818 0.712 -1.794) 3.416 17.856 ( 0.617 -0.932 -4.056) 4.207 ======================= Grid point 191 (68/105) ======================= q-point: ( 0.22 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 2.398 -1.726 0.548) 3.005 1.478 ( 2.153 2.546 4.868) 5.900 1.627 ( 1.176 3.520 6.732) 7.688 1.910 ( 3.523 -7.672 6.836) 10.863 2.119 ( 0.924 -1.146 8.293) 8.422 2.210 ( -0.828 2.751 3.187) 4.291 2.519 ( -2.549 -2.845 5.856) 6.992 2.576 ( -5.101 -2.998 -3.330) 6.790 3.345 ( 1.004 2.990 1.663) 3.566 3.447 ( -10.515 2.200 -2.210) 10.968 3.571 ( -5.587 2.956 -0.331) 6.330 3.978 ( -5.961 -9.808 -2.215) 11.689 4.112 ( -5.599 3.407 -2.518) 7.021 4.178 ( -0.371 2.220 3.756) 4.379 4.452 ( -7.534 6.401 5.545) 11.335 4.606 ( -14.039 -0.602 -2.642) 14.298 4.964 ( 8.688 2.322 2.450) 9.321 5.306 ( -2.125 -3.752 1.476) 4.557 5.413 ( 0.662 -1.444 9.723) 9.852 5.829 ( -0.254 -11.614 9.215) 14.828 6.228 ( 5.331 7.239 11.507) 14.602 6.378 ( 9.329 0.517 18.314) 20.559 6.745 ( 2.170 6.047 12.633) 14.173 7.158 ( 1.234 -4.656 11.205) 12.196 7.743 ( -1.051 4.323 0.306) 4.459 8.070 ( -2.569 -2.296 -8.404) 9.083 8.500 ( 2.861 -0.006 -5.271) 5.998 8.552 ( 4.944 -1.012 -4.604) 6.832 9.236 ( 5.163 1.698 -2.379) 5.933 9.392 ( 1.396 -1.593 -0.747) 2.245 10.195 ( -2.487 5.238 0.184) 5.801 10.691 ( -10.429 -6.460 -3.518) 12.763 16.712 ( 2.368 6.384 -1.461) 6.964 17.150 ( -2.546 -4.291 -9.904) 11.090 17.840 ( 3.662 0.476 -3.681) 5.214 17.870 ( 0.730 0.022 -3.741) 3.811 ======================= Grid point 192 (69/105) ======================= q-point: ( 0.33 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 4.718 -1.209 -2.641) 5.540 1.550 ( 4.435 1.200 -0.577) 4.631 1.651 ( 1.728 4.138 3.462) 5.665 1.927 ( -1.405 -5.814 4.027) 7.210 2.172 ( -2.264 -1.323 4.536) 5.239 2.186 ( 3.892 -2.746 5.833) 7.531 2.427 ( -5.372 -1.458 3.450) 6.549 2.521 ( -0.809 0.697 1.362) 1.731 3.214 ( -8.654 5.221 -1.610) 10.235 3.340 ( -8.089 1.759 -1.233) 8.369 3.492 ( 1.345 3.497 -0.418) 3.770 3.823 ( -8.145 -3.109 -8.593) 12.241 4.054 ( -0.090 -2.639 3.043) 4.029 4.150 ( -2.298 1.013 6.903) 7.346 4.330 ( -7.335 1.739 5.294) 9.211 4.346 ( -7.998 -1.047 -0.514) 8.083 5.118 ( 5.444 2.735 -2.297) 6.511 5.258 ( -1.738 0.062 -3.239) 3.677 5.433 ( 2.057 -1.641 9.181) 9.550 5.768 ( -4.961 -8.799 3.691) 10.754 6.395 ( 9.567 6.064 16.353) 19.893 6.585 ( 10.866 0.071 20.973) 23.620 6.761 ( -1.126 4.613 16.443) 17.115 7.131 ( -3.835 -3.729 16.207) 17.067 7.746 ( 1.556 2.686 0.066) 3.105 8.005 ( -4.039 -1.885 -6.954) 8.260 8.563 ( 3.463 -0.154 -6.242) 7.140 8.638 ( 3.070 -1.860 -6.192) 7.157 9.350 ( 5.493 0.958 -1.828) 5.868 9.424 ( 1.768 -0.404 -0.700) 1.944 10.152 ( -1.253 3.631 -0.863) 3.937 10.474 ( -10.461 -3.817 -2.392) 11.389 16.778 ( 4.080 3.833 -2.744) 6.234 17.078 ( -4.366 -3.291 -8.432) 10.049 17.885 ( 0.865 0.141 -3.350) 3.463 17.899 ( 1.881 -0.187 -4.498) 4.879 ======================= Grid point 193 (70/105) ======================= q-point: ( 0.44 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 4.970 0.887 -5.532) 7.490 1.571 ( -2.337 2.343 -6.196) 7.024 1.762 ( 8.003 -0.608 1.884) 8.245 1.886 ( -3.233 -4.712 1.235) 5.847 2.121 ( -0.842 0.968 4.876) 5.042 2.177 ( -4.835 1.970 3.160) 6.102 2.418 ( 4.313 -2.704 6.546) 8.292 2.497 ( -2.358 -0.490 3.353) 4.128 3.095 ( -2.229 5.783 -1.301) 6.333 3.150 ( -7.545 4.667 -0.934) 8.921 3.569 ( 4.922 0.531 -4.329) 6.576 3.679 ( -6.043 -0.196 -7.279) 9.463 4.070 ( 1.146 -2.006 5.175) 5.668 4.112 ( -2.308 -0.638 8.720) 9.043 4.197 ( -0.865 -4.560 0.780) 4.707 4.256 ( -4.292 -3.912 3.977) 7.038 5.184 ( 2.186 4.161 -5.305) 7.088 5.227 ( -1.872 3.799 -5.878) 7.245 5.521 ( 6.126 -2.828 7.367) 9.989 5.652 ( -6.285 -5.014 4.443) 9.185 6.572 ( 7.522 4.295 18.259) 20.210 6.697 ( -4.768 3.675 18.360) 19.321 6.811 ( 10.800 -0.318 20.827) 23.463 7.007 ( -8.189 -1.931 19.293) 21.048 7.807 ( 4.313 0.493 -1.635) 4.639 7.908 ( -5.250 -1.080 -4.247) 6.838 8.632 ( 2.931 -0.868 -6.833) 7.486 8.667 ( -0.247 -1.726 -6.870) 7.087 9.436 ( 2.599 0.813 -0.658) 2.802 9.454 ( 0.679 0.755 -0.631) 1.196 10.166 ( 3.161 1.115 -1.964) 3.885 10.283 ( -8.001 -1.471 -2.256) 8.442 16.873 ( 5.120 1.361 -4.629) 7.035 16.980 ( -5.226 -1.119 -6.619) 8.507 17.904 ( 0.902 -0.293 -3.378) 3.509 17.916 ( -0.079 -0.541 -4.040) 4.077 ======================= Grid point 198 (71/105) ======================= q-point: ( 0.00 0.40 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.000 0.768 8.838) 8.871 1.350 ( 0.000 -3.193 12.509) 12.910 1.762 ( 0.000 5.448 10.791) 12.088 1.792 ( 0.000 2.353 5.513) 5.994 2.209 ( 0.000 1.115 8.418) 8.491 2.236 ( 0.000 -1.175 6.742) 6.843 2.530 ( 0.000 0.011 -2.045) 2.045 2.574 ( 0.000 -4.487 -3.574) 5.736 3.432 ( 0.000 7.721 1.790) 7.926 3.579 ( 0.000 -6.600 -1.666) 6.807 3.869 ( 0.000 4.117 0.384) 4.134 3.980 ( 0.000 -6.097 0.923) 6.166 4.155 ( 0.000 -1.713 -3.875) 4.236 4.163 ( 0.000 -1.523 -1.628) 2.229 4.823 ( 0.000 4.290 1.137) 4.438 4.878 ( 0.000 -2.145 5.186) 5.612 4.918 ( 0.000 4.849 9.527) 10.690 5.005 ( 0.000 -3.840 12.448) 13.026 5.630 ( 0.000 -0.352 7.970) 7.978 5.642 ( 0.000 -2.855 17.089) 17.326 6.161 ( 0.000 3.635 4.011) 5.413 6.212 ( 0.000 -0.455 8.192) 8.205 6.839 ( 0.000 3.629 10.172) 10.800 6.914 ( 0.000 -3.995 3.659) 5.417 7.914 ( 0.000 6.233 -4.764) 7.845 8.036 ( 0.000 -5.856 -7.193) 9.275 8.435 ( 0.000 0.742 -2.370) 2.483 8.437 ( 0.000 0.600 -2.435) 2.508 9.201 ( 0.000 4.373 -0.983) 4.482 9.292 ( 0.000 -4.374 -0.390) 4.391 10.437 ( 0.000 11.650 -0.658) 11.668 10.697 ( 0.000 -13.908 -3.071) 14.243 16.903 ( 0.000 11.161 -7.487) 13.439 17.083 ( 0.000 -6.814 -9.985) 12.088 17.762 ( 0.000 1.766 -1.135) 2.100 17.806 ( 0.000 -2.464 -2.431) 3.461 ======================= Grid point 199 (72/105) ======================= q-point: ( 0.11 0.40 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.879 2.728 7.955) 8.455 1.392 ( 3.358 -4.894 10.478) 12.042 1.730 ( -2.288 6.029 11.496) 13.181 1.793 ( 0.035 0.104 5.949) 5.950 2.165 ( -3.591 0.938 7.941) 8.765 2.221 ( -1.932 -3.664 6.868) 8.021 2.524 ( -0.531 0.712 -2.125) 2.303 2.565 ( -0.786 -3.126 -3.928) 5.082 3.431 ( -0.167 6.803 1.011) 6.879 3.564 ( -1.709 -6.343 -2.196) 6.927 3.752 ( -7.844 6.237 0.051) 10.021 3.909 ( -6.204 -9.066 -0.029) 10.986 4.188 ( 3.412 2.933 -1.579) 4.769 4.234 ( 1.707 -1.476 -1.511) 2.716 4.739 ( -7.319 4.898 1.058) 8.869 4.812 ( -7.441 -2.633 -0.621) 7.917 4.926 ( 2.659 6.742 9.368) 11.844 5.073 ( 5.192 -7.986 12.748) 15.913 5.540 ( -5.601 3.868 9.588) 11.758 5.645 ( -1.300 -6.807 13.586) 15.252 6.213 ( 4.784 2.638 7.457) 9.244 6.249 ( 3.909 -0.410 9.812) 10.570 6.849 ( 1.701 6.768 9.521) 11.804 6.978 ( 4.197 -6.133 7.290) 10.410 7.894 ( -1.664 6.638 -4.250) 8.055 8.023 ( -1.228 -5.949 -7.315) 9.509 8.456 ( 2.048 0.747 -2.870) 3.604 8.465 ( 2.455 -0.051 -3.098) 3.953 9.222 ( 2.016 4.055 -1.172) 4.678 9.305 ( 1.317 -4.043 -0.497) 4.281 10.410 ( -2.586 10.871 -0.649) 11.194 10.649 ( -4.546 -12.597 -2.661) 13.654 16.887 ( -1.226 10.560 -6.324) 12.369 17.069 ( -1.406 -7.456 -9.344) 12.037 17.792 ( 2.711 1.636 -2.116) 3.808 17.828 ( 1.849 -1.770 -3.108) 4.027 ======================= Grid point 200 (73/105) ======================= q-point: ( 0.22 0.40 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 2.771 4.611 4.909) 7.283 1.459 ( 2.837 -5.051 6.429) 8.654 1.711 ( 1.031 5.318 10.670) 11.966 1.809 ( 1.988 -3.631 5.991) 7.281 2.084 ( -3.651 0.057 7.469) 8.314 2.164 ( -3.317 -6.134 6.256) 9.369 2.509 ( -1.076 2.123 -2.389) 3.373 2.547 ( -0.915 -1.106 -3.474) 3.759 3.421 ( -1.129 4.369 -1.128) 4.651 3.486 ( -6.110 -0.743 -3.927) 7.301 3.624 ( -4.449 4.857 -0.230) 6.591 3.778 ( -5.967 -9.635 -0.604) 11.349 4.193 ( -4.590 3.696 -0.556) 5.919 4.221 ( -1.124 1.020 1.094) 1.871 4.551 ( -10.539 3.294 2.814) 11.394 4.590 ( -13.440 -1.088 -0.038) 13.484 5.036 ( 7.376 5.181 4.501) 10.075 5.171 ( 4.014 -8.001 5.753) 10.641 5.457 ( -2.176 5.321 8.279) 10.079 5.611 ( -1.639 -9.883 9.045) 13.497 6.337 ( 7.546 3.866 12.870) 15.412 6.382 ( 8.602 -0.691 15.519) 17.757 6.887 ( 1.197 7.692 11.988) 14.294 7.037 ( 1.155 -7.207 11.435) 13.566 7.858 ( -1.724 6.821 -3.370) 7.801 7.989 ( -2.065 -5.805 -7.093) 9.396 8.508 ( 2.874 0.837 -4.220) 5.174 8.529 ( 3.597 -1.230 -4.014) 5.528 9.284 ( 4.055 2.974 -1.547) 5.261 9.345 ( 2.599 -2.949 -0.782) 4.008 10.338 ( -4.254 8.850 -0.786) 9.851 10.526 ( -7.202 -9.536 -1.988) 12.114 16.868 ( -0.328 8.667 -4.835) 9.929 17.032 ( -2.059 -7.417 -7.842) 10.989 17.853 ( 2.786 0.754 -3.644) 4.648 17.866 ( 1.612 -0.462 -3.737) 4.097 ======================= Grid point 201 (74/105) ======================= q-point: ( 0.33 0.40 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 4.843 4.211 1.335) 6.556 1.519 ( 3.518 -4.368 2.148) 6.006 1.753 ( 1.853 5.852 4.639) 7.695 1.848 ( 0.258 -3.016 2.235) 3.763 2.065 ( 2.066 -3.012 8.262) 9.034 2.112 ( 0.175 -5.985 6.777) 9.043 2.471 ( -2.942 4.104 -1.758) 5.346 2.525 ( -1.475 -0.989 -1.731) 2.480 3.331 ( -7.054 5.111 -4.331) 9.728 3.371 ( -5.944 0.769 -5.218) 7.947 3.562 ( -1.043 4.020 -0.370) 4.169 3.690 ( -2.763 -8.385 -2.014) 9.056 4.084 ( -4.878 4.663 1.349) 6.882 4.165 ( -3.726 -1.541 2.424) 4.704 4.314 ( -12.365 -0.087 3.204) 12.774 4.340 ( -10.023 -1.387 6.710) 12.141 5.185 ( 6.390 3.684 -0.589) 7.399 5.248 ( 4.080 -1.995 -1.121) 4.678 5.440 ( 0.024 3.798 7.173) 8.117 5.579 ( -1.751 -9.240 4.919) 10.613 6.509 ( 8.737 4.816 17.321) 19.989 6.573 ( 9.839 -1.649 19.274) 21.702 6.880 ( -1.881 7.020 15.294) 16.933 7.022 ( -2.457 -6.881 15.179) 16.846 7.830 ( -0.848 5.454 -3.000) 6.282 7.938 ( -2.961 -4.818 -5.997) 8.243 8.569 ( 2.978 0.822 -4.988) 5.867 8.597 ( 2.768 -1.952 -4.867) 5.929 9.377 ( 4.700 1.600 -1.536) 5.197 9.407 ( 3.327 -1.318 -1.147) 3.758 10.250 ( -3.989 5.973 -1.287) 7.297 10.373 ( -7.424 -6.047 -1.801) 9.743 16.877 ( 1.087 5.719 -4.476) 7.343 16.990 ( -2.039 -5.389 -6.577) 8.744 17.889 ( 0.768 0.237 -3.555) 3.645 17.894 ( 1.176 -0.273 -3.893) 4.076 ======================= Grid point 202 (75/105) ======================= q-point: ( 0.44 0.40 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 5.534 3.018 -2.468) 6.770 1.588 ( 1.631 -1.484 -2.585) 3.398 1.750 ( -0.327 0.986 1.606) 1.913 1.807 ( -4.058 -3.761 1.084) 5.638 2.133 ( 5.893 2.570 5.920) 8.740 2.201 ( 2.962 -2.402 4.763) 6.101 2.406 ( -1.250 2.590 1.462) 3.226 2.469 ( -4.312 -2.549 0.697) 5.057 3.219 ( -2.907 5.162 -5.093) 7.813 3.240 ( -4.945 3.054 -5.355) 7.903 3.583 ( 2.478 1.279 -2.384) 3.668 3.640 ( -2.687 -3.699 -3.468) 5.739 4.035 ( 0.640 0.566 3.410) 3.515 4.104 ( -3.668 -5.154 0.744) 6.370 4.124 ( -3.695 1.603 8.918) 9.785 4.171 ( -5.975 -3.307 7.958) 10.487 5.282 ( 3.446 4.926 -4.084) 7.268 5.315 ( 0.994 3.406 -6.170) 7.117 5.461 ( 2.575 -1.681 7.688) 8.280 5.529 ( -3.284 -6.578 4.691) 8.721 6.669 ( 6.685 4.908 18.550) 20.320 6.741 ( 3.454 -1.478 18.737) 19.110 6.837 ( 0.682 4.578 18.962) 19.519 6.941 ( -5.491 -4.748 18.483) 19.858 7.832 ( 1.143 1.954 -3.556) 4.216 7.875 ( -2.938 -2.150 -4.632) 5.892 8.619 ( 1.749 -0.163 -5.220) 5.508 8.632 ( 0.560 -1.448 -5.180) 5.407 9.454 ( 2.476 0.874 -1.160) 2.870 9.464 ( 1.596 0.053 -1.260) 2.034 10.199 ( -0.462 2.086 -1.940) 2.886 10.244 ( -4.757 -2.295 -2.049) 5.666 16.908 ( 1.890 2.058 -4.955) 5.688 16.949 ( -2.036 -1.909 -5.707) 6.353 17.900 ( 0.378 -0.028 -3.168) 3.190 17.904 ( -0.010 -0.490 -3.402) 3.437 ======================= Grid point 225 (76/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.000 0.000 0.567) 0.567 1.372 ( 0.000 0.000 0.633) 0.633 1.944 ( 0.000 0.000 14.136) 14.136 2.032 ( 0.000 0.000 2.625) 2.625 2.097 ( 0.000 0.000 -0.499) 0.499 2.231 ( 0.000 0.000 12.837) 12.837 2.687 ( 0.000 0.000 -5.230) 5.230 2.803 ( 0.000 0.000 4.706) 4.706 3.369 ( 0.000 0.000 7.272) 7.272 3.678 ( 0.000 0.000 -2.108) 2.108 3.768 ( 0.000 0.000 -1.023) 1.023 4.098 ( 0.000 0.000 -0.195) 0.195 4.212 ( 0.000 0.000 -0.500) 0.500 4.233 ( 0.000 0.000 -8.672) 8.672 4.601 ( 0.000 0.000 1.905) 1.905 4.874 ( 0.000 0.000 -5.378) 5.378 4.912 ( 0.000 0.000 8.968) 8.968 5.418 ( 0.000 0.000 -7.997) 7.997 5.599 ( 0.000 0.000 23.126) 23.126 6.242 ( 0.000 0.000 5.955) 5.955 6.272 ( 0.000 0.000 9.592) 9.592 6.361 ( 0.000 0.000 18.354) 18.354 6.858 ( 0.000 0.000 -9.641) 9.641 6.885 ( 0.000 0.000 0.969) 0.969 7.790 ( 0.000 0.000 4.066) 4.066 8.063 ( 0.000 0.000 -2.805) 2.805 8.394 ( 0.000 0.000 0.561) 0.561 8.395 ( 0.000 0.000 0.733) 0.733 9.080 ( 0.000 0.000 -0.073) 0.073 9.324 ( 0.000 0.000 -4.576) 4.576 10.252 ( 0.000 0.000 4.861) 4.861 10.857 ( 0.000 0.000 -11.606) 11.606 16.627 ( 0.000 0.000 4.058) 4.058 17.022 ( 0.000 0.000 -8.909) 8.909 17.718 ( 0.000 0.000 -0.395) 0.395 17.788 ( 0.000 0.000 -3.076) 3.076 ======================= Grid point 226 (77/105) ======================= q-point: ( 0.11 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 1.591 0.000 -0.783) 1.773 1.359 ( -1.085 0.000 -0.126) 1.092 1.862 ( -5.351 0.000 11.380) 12.576 2.098 ( 3.781 0.000 4.958) 6.235 2.101 ( 0.353 0.000 -0.902) 0.968 2.269 ( 3.450 0.000 11.948) 12.436 2.650 ( -3.466 0.000 -4.515) 5.692 2.781 ( -2.044 0.000 5.455) 5.826 3.374 ( 0.527 0.000 6.387) 6.409 3.641 ( -3.517 0.000 -1.261) 3.736 3.651 ( -10.692 0.000 -1.131) 10.751 4.066 ( -5.551 0.000 -6.568) 8.599 4.177 ( -2.145 0.000 1.077) 2.400 4.180 ( -2.710 0.000 -3.557) 4.472 4.613 ( -1.533 0.000 2.677) 3.085 4.781 ( -8.554 0.000 -4.345) 9.594 4.875 ( -0.473 0.000 7.129) 7.145 5.364 ( -4.388 0.000 -5.850) 7.313 5.659 ( 2.884 0.000 16.398) 16.649 6.192 ( -6.310 0.000 -0.784) 6.358 6.248 ( 2.826 0.000 15.441) 15.698 6.520 ( 11.074 0.000 16.813) 20.132 6.758 ( 2.092 0.000 1.717) 2.706 7.147 ( 13.444 0.000 -2.644) 13.701 7.776 ( -1.080 0.000 4.284) 4.418 8.033 ( -2.638 0.000 -2.798) 3.846 8.410 ( 1.244 0.000 0.277) 1.275 8.425 ( 2.782 0.000 -0.362) 2.805 9.101 ( 2.134 0.000 -0.465) 2.184 9.332 ( 0.789 0.000 -4.501) 4.570 10.231 ( -2.080 0.000 4.411) 4.877 10.793 ( -6.013 0.000 -10.592) 12.180 16.636 ( 0.924 0.000 3.536) 3.654 17.020 ( -0.419 0.000 -9.231) 9.241 17.738 ( 1.845 0.000 -0.688) 1.969 17.794 ( 0.575 0.000 -2.804) 2.862 ======================= Grid point 227 (78/105) ======================= q-point: ( 0.22 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -1.020 0.000 -2.216) 2.439 1.370 ( 1.297 0.000 -3.770) 3.987 1.766 ( -3.646 0.000 9.937) 10.585 2.101 ( -0.772 0.000 -2.046) 2.187 2.153 ( 1.421 0.000 4.865) 5.068 2.345 ( 2.937 0.000 7.927) 8.454 2.563 ( -4.226 0.000 -0.622) 4.271 2.726 ( -3.243 0.000 6.983) 7.700 3.363 ( -7.885 0.000 1.675) 8.061 3.423 ( -3.954 0.000 1.250) 4.147 3.542 ( -6.537 0.000 0.496) 6.555 3.847 ( -13.427 0.000 -12.342) 18.238 4.154 ( -0.043 0.000 1.941) 1.942 4.178 ( 1.525 0.000 0.459) 1.593 4.511 ( -6.667 0.000 5.570) 8.688 4.569 ( -11.254 0.000 -0.956) 11.295 4.932 ( 4.322 0.000 -0.106) 4.324 5.266 ( -5.113 0.000 -5.275) 7.346 5.654 ( -2.386 0.000 9.623) 9.915 6.022 ( -8.857 0.000 -3.789) 9.634 6.411 ( 11.511 0.000 17.595) 21.026 6.761 ( 12.164 0.000 19.072) 22.621 6.880 ( 7.141 0.000 6.126) 9.408 7.371 ( 7.879 0.000 2.933) 8.407 7.762 ( 0.044 0.000 4.648) 4.648 7.974 ( -2.749 0.000 -2.910) 4.003 8.439 ( 1.513 0.000 -0.704) 1.669 8.491 ( 3.367 0.000 -2.357) 4.110 9.172 ( 4.905 0.000 -1.606) 5.161 9.354 ( 1.390 0.000 -4.177) 4.402 10.174 ( -3.297 0.000 3.076) 4.509 10.629 ( -9.665 0.000 -8.420) 12.818 16.665 ( 1.903 0.000 2.022) 2.777 16.997 ( -1.943 0.000 -9.206) 9.409 17.786 ( 2.689 0.000 -1.475) 3.067 17.811 ( 1.055 0.000 -2.211) 2.450 ======================= Grid point 228 (79/105) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.089 0.000 -4.973) 4.973 1.384 ( -0.071 0.000 -7.029) 7.029 1.733 ( 0.767 0.000 6.950) 6.992 2.052 ( -4.311 0.000 -3.070) 5.292 2.160 ( -0.276 0.000 5.074) 5.081 2.329 ( -4.324 0.000 -0.133) 4.326 2.544 ( 2.430 0.000 7.856) 8.223 2.663 ( -2.500 0.000 7.280) 7.698 3.144 ( -9.161 0.000 -0.821) 9.198 3.339 ( -13.231 0.000 -0.710) 13.250 3.444 ( 2.130 0.000 0.376) 2.163 3.630 ( -6.604 0.000 -9.074) 11.223 4.165 ( 0.593 0.000 2.425) 2.496 4.225 ( 2.776 0.000 0.006) 2.776 4.360 ( -8.647 0.000 2.663) 9.048 4.395 ( -4.076 0.000 4.676) 6.203 4.998 ( 1.790 0.000 -4.227) 4.590 5.159 ( -5.301 0.000 -6.004) 8.009 5.617 ( -0.338 0.000 7.058) 7.066 5.862 ( -6.784 0.000 -2.112) 7.106 6.651 ( 11.191 0.000 15.384) 19.024 6.980 ( 2.051 0.000 8.372) 8.619 7.000 ( 11.236 0.000 20.171) 23.089 7.451 ( -0.020 0.000 9.987) 9.987 7.786 ( 2.273 0.000 4.915) 5.415 7.931 ( -1.570 0.000 -1.954) 2.507 8.473 ( 2.004 0.000 -2.273) 3.030 8.546 ( 1.775 0.000 -4.247) 4.603 9.291 ( 6.273 0.000 -2.599) 6.791 9.387 ( 1.726 0.000 -3.430) 3.840 10.112 ( -2.255 0.000 0.811) 2.397 10.421 ( -10.458 0.000 -6.407) 12.265 16.714 ( 2.922 0.000 -0.283) 2.936 16.941 ( -3.464 0.000 -7.950) 8.672 17.835 ( 1.207 0.000 -1.769) 2.141 17.835 ( 1.945 0.000 -2.086) 2.852 ======================= Grid point 229 (80/105) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 1.235 0.000 -7.376) 7.479 1.368 ( -1.317 0.000 -8.428) 8.530 1.799 ( 5.455 0.000 2.014) 5.815 1.932 ( -6.969 0.000 -2.056) 7.266 2.169 ( 1.727 0.000 4.264) 4.600 2.233 ( -4.312 0.000 1.426) 4.542 2.602 ( 2.345 0.000 7.516) 7.874 2.631 ( -0.967 0.000 6.709) 6.778 3.026 ( -1.918 0.000 -0.879) 2.110 3.094 ( -8.781 0.000 -1.379) 8.889 3.491 ( 2.403 0.000 -2.603) 3.543 3.543 ( -2.970 0.000 -5.175) 5.967 4.170 ( 0.486 0.000 2.897) 2.938 4.212 ( -3.853 0.000 1.221) 4.041 4.303 ( 2.621 0.000 3.673) 4.512 4.346 ( -1.562 0.000 3.295) 3.646 5.017 ( 0.930 0.000 -5.564) 5.641 5.063 ( -3.734 0.000 -6.041) 7.101 5.652 ( 3.443 0.000 3.642) 5.012 5.742 ( -5.228 0.000 0.375) 5.242 6.844 ( 7.708 0.000 12.565) 14.740 6.961 ( -3.625 0.000 10.280) 10.901 7.214 ( 9.729 0.000 18.908) 21.264 7.382 ( -6.334 0.000 15.535) 16.777 7.844 ( 3.096 0.000 4.208) 5.224 7.898 ( -2.051 0.000 1.366) 2.465 8.520 ( 2.368 0.000 -4.282) 4.893 8.556 ( -0.852 0.000 -5.117) 5.187 9.395 ( 3.263 0.000 -2.447) 4.079 9.416 ( 0.752 0.000 -2.525) 2.635 10.110 ( 2.655 0.000 -2.230) 3.467 10.225 ( -8.276 0.000 -4.699) 9.517 16.782 ( 3.773 0.000 -3.015) 4.830 16.863 ( -4.074 0.000 -5.725) 7.026 17.856 ( 0.739 0.000 -1.776) 1.924 17.860 ( 0.449 0.000 -2.065) 2.113 ======================= Grid point 234 (81/105) ======================= q-point: ( 0.00 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 0.000 4.030 2.880) 4.953 1.448 ( 0.000 6.606 1.562) 6.788 1.927 ( 0.000 0.057 11.284) 11.285 1.949 ( 0.000 -5.502 6.784) 8.735 2.198 ( 0.000 7.792 0.897) 7.843 2.301 ( 0.000 4.596 8.404) 9.578 2.616 ( 0.000 -6.539 -5.040) 8.256 2.694 ( 0.000 -10.020 3.016) 10.464 3.404 ( 0.000 3.241 6.060) 6.872 3.627 ( 0.000 -3.739 -2.276) 4.377 3.808 ( 0.000 2.877 -0.156) 2.881 4.080 ( 0.000 -1.146 -0.367) 1.203 4.135 ( 0.000 -7.924 -6.559) 10.286 4.184 ( 0.000 -2.574 -1.057) 2.782 4.690 ( 0.000 6.814 0.408) 6.826 4.877 ( 0.000 0.101 -4.206) 4.208 4.976 ( 0.000 5.905 8.870) 10.656 5.375 ( 0.000 -4.228 3.029) 5.201 5.661 ( 0.000 5.964 12.594) 13.935 6.131 ( 0.000 -8.371 12.977) 15.442 6.255 ( 0.000 -1.391 8.826) 8.935 6.358 ( 0.000 -1.996 7.152) 7.425 6.896 ( 0.000 3.125 -5.779) 6.570 6.909 ( 0.000 2.028 0.701) 2.146 7.816 ( 0.000 2.531 3.396) 4.235 8.033 ( 0.000 -2.862 -2.076) 3.536 8.402 ( 0.000 0.727 0.210) 0.757 8.405 ( 0.000 0.805 0.480) 0.938 9.116 ( 0.000 3.478 0.639) 3.537 9.327 ( 0.000 -0.171 -2.647) 2.652 10.285 ( 0.000 3.539 2.686) 4.443 10.781 ( 0.000 -7.290 -10.138) 12.487 16.680 ( 0.000 4.963 1.638) 5.226 16.996 ( 0.000 -2.679 -8.539) 8.950 17.726 ( 0.000 0.789 -0.275) 0.836 17.785 ( 0.000 -0.428 -2.516) 2.552 ======================= Grid point 235 (82/105) ======================= q-point: ( 0.11 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -1.458 3.009 2.204) 4.005 1.472 ( 1.512 7.341 0.439) 7.507 1.869 ( -3.858 1.016 10.212) 10.964 1.993 ( 2.506 -6.078 7.004) 9.605 2.188 ( -0.297 6.034 1.226) 6.164 2.321 ( 1.128 2.961 7.568) 8.205 2.584 ( -2.830 -5.846 -4.124) 7.694 2.677 ( -1.660 -9.685 3.522) 10.438 3.401 ( -0.238 2.557 5.155) 5.759 3.602 ( -3.372 -3.009 -2.101) 4.984 3.672 ( -10.037 1.863 -0.294) 10.213 4.030 ( -7.419 -5.916 -7.430) 12.052 4.121 ( 1.567 -0.262 1.057) 1.908 4.207 ( -0.148 0.237 -1.818) 1.839 4.666 ( -3.017 4.416 1.384) 5.525 4.787 ( -8.037 0.444 -3.357) 8.721 4.938 ( -1.352 6.018 7.458) 9.679 5.374 ( -2.054 -0.874 -1.278) 2.572 5.634 ( -1.529 -0.346 12.778) 12.874 6.065 ( -5.681 -8.848 6.972) 12.616 6.313 ( 5.062 2.931 9.227) 10.925 6.485 ( 11.207 -2.791 13.336) 17.642 6.826 ( 1.987 5.759 1.450) 6.262 7.125 ( 11.247 -2.194 -1.792) 11.598 7.805 ( -0.868 2.698 3.651) 4.622 8.008 ( -2.191 -2.418 -2.247) 3.962 8.418 ( 1.134 0.697 0.250) 1.354 8.429 ( 2.413 0.372 -0.487) 2.490 9.134 ( 1.881 3.245 0.161) 3.754 9.335 ( 0.770 -0.187 -2.670) 2.785 10.263 ( -2.107 3.478 2.352) 4.698 10.724 ( -5.338 -6.609 -9.334) 12.621 16.684 ( 0.499 4.548 1.439) 4.797 16.991 ( -0.524 -2.822 -8.649) 9.113 17.746 ( 1.820 0.777 -0.623) 2.075 17.793 ( 0.779 -0.196 -2.406) 2.537 ======================= Grid point 236 (83/105) ======================= q-point: ( 0.22 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -0.225 2.406 0.231) 2.427 1.489 ( 0.031 7.068 -1.900) 7.319 1.791 ( -3.343 2.618 8.833) 9.801 2.028 ( 0.183 -5.955 4.002) 7.178 2.199 ( 1.262 3.369 1.432) 3.872 2.323 ( -1.076 -2.137 6.132) 6.582 2.525 ( -2.165 -2.894 -0.751) 3.691 2.630 ( -2.725 -8.846 4.686) 10.375 3.382 ( -5.368 1.590 1.582) 5.818 3.412 ( -7.864 0.067 -0.320) 7.871 3.560 ( -4.138 1.121 -0.874) 4.375 3.834 ( -11.035 -2.819 -9.783) 15.014 4.113 ( -1.458 -0.135 1.209) 1.899 4.215 ( 1.040 1.237 0.216) 1.631 4.556 ( -6.737 3.542 4.148) 8.669 4.585 ( -10.999 1.475 0.141) 11.099 4.974 ( 3.895 4.267 0.900) 5.847 5.288 ( -5.445 1.360 -3.057) 6.390 5.602 ( -1.776 -4.018 8.593) 9.651 5.922 ( -7.337 -8.448 0.394) 11.196 6.483 ( 10.876 5.694 14.334) 18.872 6.741 ( 12.969 -1.778 17.948) 22.215 6.925 ( 5.829 4.199 4.627) 8.545 7.314 ( 6.797 -5.291 2.672) 9.018 7.793 ( -0.078 2.799 4.412) 5.226 7.959 ( -2.273 -1.534 -2.423) 3.659 8.445 ( 1.496 0.634 -0.570) 1.722 8.488 ( 3.067 -0.303 -2.035) 3.694 9.197 ( 4.362 2.474 -1.174) 5.150 9.357 ( 1.396 -0.155 -2.694) 3.038 10.204 ( -3.477 3.197 1.360) 4.916 10.578 ( -8.702 -4.984 -7.586) 12.574 16.703 ( 1.347 3.616 0.612) 3.907 16.970 ( -1.692 -2.710 -8.331) 8.923 17.792 ( 2.441 0.535 -1.499) 2.914 17.814 ( 1.213 0.168 -2.011) 2.354 ======================= Grid point 237 (84/105) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 1.544 3.037 -2.596) 4.283 1.476 ( -1.280 6.103 -5.031) 8.012 1.754 ( 0.117 2.205 6.078) 6.467 1.989 ( -3.666 -4.912 1.254) 6.256 2.214 ( -0.356 3.949 1.915) 4.404 2.288 ( -2.097 -3.593 2.332) 4.769 2.515 ( 1.076 -2.957 5.506) 6.341 2.582 ( -1.580 -6.921 4.504) 8.407 3.178 ( -8.940 3.158 -1.755) 9.643 3.305 ( -9.140 -1.857 -2.306) 9.608 3.491 ( -1.016 2.959 0.111) 3.131 3.650 ( -6.266 0.830 -8.036) 10.223 4.105 ( 1.004 -3.281 2.051) 3.998 4.220 ( -0.779 -1.132 0.228) 1.393 4.372 ( -8.927 1.530 4.249) 10.004 4.438 ( -4.918 2.500 4.053) 6.845 5.046 ( 2.472 4.412 -3.334) 6.058 5.182 ( -4.502 2.212 -4.456) 6.710 5.580 ( 0.122 -3.237 5.943) 6.769 5.791 ( -5.552 -6.563 -0.685) 8.623 6.706 ( 10.201 4.965 13.994) 18.015 6.981 ( 7.731 -1.454 14.955) 16.898 7.018 ( 5.440 3.240 11.915) 13.493 7.395 ( 1.234 -5.309 9.137) 10.639 7.802 ( 0.959 1.634 5.235) 5.567 7.922 ( -1.491 -0.988 -1.292) 2.206 8.480 ( 2.025 0.695 -2.060) 2.971 8.541 ( 1.821 -0.582 -3.683) 4.150 9.303 ( 5.679 1.275 -2.496) 6.333 9.390 ( 1.764 0.027 -2.628) 3.166 10.136 ( -2.770 2.436 -0.295) 3.701 10.389 ( -9.486 -3.103 -5.919) 11.604 16.740 ( 2.321 2.509 -0.985) 3.557 16.923 ( -2.791 -1.772 -7.124) 7.854 17.832 ( 1.426 0.055 -1.980) 2.441 17.841 ( 1.408 0.240 -1.714) 2.231 ======================= Grid point 238 (85/105) ======================= q-point: ( 0.44 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 2.746 4.261 -5.401) 7.407 1.436 ( -2.582 5.382 -6.714) 8.984 1.802 ( 4.220 0.044 2.199) 4.759 1.899 ( -4.860 -2.833 -0.052) 5.626 2.203 ( 0.154 2.838 3.424) 4.450 2.235 ( -2.736 0.796 2.292) 3.657 2.550 ( 1.682 -5.355 6.400) 8.512 2.569 ( -0.268 -4.788 3.895) 6.178 3.059 ( -2.104 2.905 -2.222) 4.220 3.113 ( -7.292 1.437 -2.802) 7.943 3.507 ( 1.898 1.473 -2.063) 3.166 3.559 ( -3.265 1.208 -4.753) 5.892 4.140 ( 1.877 -3.027 2.410) 4.300 4.188 ( -2.721 -2.620 0.256) 3.786 4.270 ( 0.558 -0.907 5.867) 5.963 4.343 ( -4.734 -1.218 4.065) 6.357 5.077 ( 1.298 5.494 -4.812) 7.418 5.114 ( -2.394 4.734 -5.228) 7.448 5.614 ( 3.052 -3.530 3.033) 5.565 5.692 ( -4.395 -4.780 0.477) 6.511 6.878 ( 6.761 3.195 11.398) 13.632 6.981 ( -3.234 1.713 8.960) 9.678 7.212 ( 9.263 -0.074 19.133) 21.258 7.359 ( -4.783 -2.311 15.554) 16.436 7.837 ( 2.395 -0.417 4.313) 4.951 7.887 ( -2.198 -1.074 1.816) 3.046 8.524 ( 2.145 0.464 -3.829) 4.414 8.554 ( -0.524 -0.178 -4.475) 4.509 9.399 ( 3.088 0.441 -2.729) 4.144 9.420 ( 0.750 0.236 -2.543) 2.662 10.118 ( 1.710 0.892 -2.509) 3.165 10.213 ( -7.264 -1.164 -4.463) 8.604 16.795 ( 3.066 1.222 -3.083) 4.516 16.861 ( -3.277 -0.285 -5.261) 6.205 17.854 ( 0.736 -0.107 -1.756) 1.907 17.860 ( 0.286 -0.078 -1.829) 1.852 ======================= Grid point 243 (86/105) ======================= q-point: ( 0.00 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 0.000 5.546 7.101) 9.011 1.538 ( 0.000 -0.163 6.409) 6.411 1.909 ( 0.000 2.592 6.402) 6.907 1.950 ( 0.000 0.717 8.102) 8.134 2.338 ( 0.000 5.015 2.675) 5.684 2.360 ( 0.000 1.005 6.768) 6.842 2.479 ( 0.000 -5.569 -5.776) 8.023 2.482 ( 0.000 -8.299 -1.735) 8.478 3.481 ( 0.000 4.024 2.770) 4.885 3.554 ( 0.000 -3.549 -0.742) 3.625 3.870 ( 0.000 3.725 -0.172) 3.729 3.975 ( 0.000 -7.049 -1.988) 7.324 4.081 ( 0.000 1.165 -2.574) 2.825 4.125 ( 0.000 -2.992 -2.028) 3.615 4.809 ( 0.000 4.591 -0.891) 4.676 4.867 ( 0.000 -1.432 -2.243) 2.661 5.117 ( 0.000 7.670 9.514) 12.220 5.263 ( 0.000 -6.795 9.487) 11.669 5.807 ( 0.000 8.028 8.841) 11.942 5.965 ( 0.000 -8.047 12.931) 15.230 6.241 ( 0.000 0.623 5.923) 5.956 6.290 ( 0.000 -3.889 2.737) 4.755 6.947 ( 0.000 1.327 -0.189) 1.340 6.947 ( 0.000 1.464 -1.939) 2.430 7.882 ( 0.000 3.867 1.686) 4.218 7.962 ( 0.000 -4.028 -0.367) 4.045 8.416 ( 0.000 0.515 -0.182) 0.546 8.418 ( 0.000 0.337 -0.023) 0.338 9.206 ( 0.000 5.161 1.718) 5.440 9.295 ( 0.000 -3.259 0.738) 3.341 10.403 ( 0.000 8.326 -2.154) 8.600 10.596 ( 0.000 -10.446 -6.683) 12.401 16.800 ( 0.000 6.496 -3.221) 7.251 16.918 ( 0.000 -5.122 -6.918) 8.608 17.747 ( 0.000 1.233 -0.389) 1.293 17.770 ( 0.000 -1.004 -1.291) 1.636 ======================= Grid point 244 (87/105) ======================= q-point: ( 0.11 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -1.069 6.895 6.135) 9.291 1.554 ( 0.916 -1.537 5.639) 5.916 1.899 ( -1.050 2.551 6.229) 6.813 1.935 ( -1.047 -0.110 8.016) 8.085 2.300 ( -3.204 3.776 4.600) 6.759 2.346 ( -1.805 -0.274 5.729) 6.013 2.471 ( -0.749 -6.162 -3.114) 6.945 2.474 ( -0.319 -5.651 -4.134) 7.009 3.464 ( -1.636 3.493 2.129) 4.406 3.534 ( -2.380 -3.573 -0.779) 4.363 3.739 ( -8.858 5.147 -1.226) 10.318 3.874 ( -7.336 -8.143 -3.271) 11.438 4.151 ( 3.730 2.207 -1.573) 4.611 4.191 ( 3.028 -1.618 -2.344) 4.157 4.749 ( -5.420 3.300 0.137) 6.348 4.788 ( -7.000 -0.699 -1.393) 7.171 5.093 ( -1.280 9.072 7.894) 12.094 5.273 ( 0.050 -8.324 6.990) 10.869 5.710 ( -7.070 7.200 6.975) 12.267 5.879 ( -6.923 -9.384 7.785) 14.021 6.363 ( 9.831 2.602 8.871) 13.495 6.423 ( 11.614 -3.334 9.657) 15.468 6.951 ( 3.164 6.263 0.125) 7.017 7.059 ( 6.760 -4.478 -0.655) 8.135 7.871 ( -0.829 3.758 1.896) 4.290 7.946 ( -1.374 -3.621 -0.450) 3.899 8.431 ( 1.205 0.519 -0.101) 1.316 8.435 ( 1.716 0.123 -0.470) 1.784 9.219 ( 1.316 4.887 1.188) 5.199 9.304 ( 0.866 -3.146 0.408) 3.288 10.376 ( -2.576 7.858 -2.155) 8.546 10.556 ( -3.847 -9.611 -6.287) 12.112 16.796 ( -0.252 6.181 -2.943) 6.851 16.911 ( -0.603 -5.141 -6.650) 8.427 17.765 ( 1.645 1.090 -0.780) 2.122 17.784 ( 1.238 -0.728 -1.505) 2.080 ======================= Grid point 245 (88/105) ======================= q-point: ( 0.22 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -0.175 7.857 3.968) 8.803 1.557 ( -0.612 -2.185 3.397) 4.085 1.864 ( -2.090 4.105 5.585) 7.239 1.924 ( -0.221 -3.170 5.781) 6.597 2.233 ( -2.510 0.599 6.083) 6.608 2.291 ( -3.171 -2.440 6.206) 7.384 2.455 ( -0.735 -3.708 -2.256) 4.402 2.476 ( 0.378 -3.268 -3.663) 4.923 3.409 ( -4.218 1.312 -0.238) 4.424 3.427 ( -8.232 0.090 -2.028) 8.479 3.601 ( -4.210 4.126 -1.850) 6.178 3.723 ( -6.880 -7.136 -4.429) 10.857 4.162 ( -2.575 3.612 -1.398) 4.651 4.215 ( -0.547 -1.376 -1.365) 2.014 4.613 ( -7.514 1.626 2.698) 8.148 4.616 ( -9.518 1.151 1.785) 9.752 5.096 ( 1.812 7.756 3.068) 8.536 5.249 ( -2.050 -6.199 2.681) 7.059 5.589 ( -4.214 4.310 4.709) 7.649 5.737 ( -6.224 -9.349 3.330) 11.715 6.596 ( 12.230 5.377 13.179) 18.766 6.688 ( 13.337 -3.716 15.176) 20.543 7.037 ( 4.444 6.876 2.605) 8.591 7.183 ( 4.975 -7.423 2.324) 9.233 7.856 ( -0.587 3.267 2.731) 4.299 7.916 ( -1.361 -2.680 -0.242) 3.016 8.462 ( 1.721 0.954 -0.715) 2.094 8.478 ( 2.366 -0.691 -1.333) 2.802 9.263 ( 3.048 3.860 -0.253) 4.925 9.331 ( 1.835 -2.590 -0.496) 3.212 10.303 ( -4.456 6.587 -2.254) 8.266 10.448 ( -6.500 -7.546 -5.423) 11.340 16.794 ( 0.144 5.218 -2.621) 5.841 16.895 ( -0.973 -4.665 -5.951) 7.624 17.805 ( 1.967 0.655 -1.529) 2.576 17.814 ( 1.542 -0.223 -1.687) 2.296 ======================= Grid point 246 (89/105) ======================= q-point: ( 0.33 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 1.237 6.816 0.982) 6.997 1.540 ( -0.774 -1.231 -0.023) 1.454 1.823 ( -1.963 4.497 3.508) 6.032 1.901 ( -2.322 -3.504 2.736) 5.016 2.222 ( 0.475 -1.623 6.792) 6.999 2.251 ( 0.777 -2.106 6.112) 6.512 2.439 ( -0.846 -0.861 -0.854) 1.478 2.484 ( 0.228 -3.402 -2.276) 4.099 3.245 ( -8.569 2.870 -3.970) 9.870 3.280 ( -8.071 -0.993 -4.046) 9.083 3.546 ( -1.404 3.086 -1.111) 3.568 3.620 ( -3.327 -3.656 -4.162) 6.462 4.100 ( -2.318 2.736 0.742) 3.662 4.172 ( -2.958 -3.522 -0.527) 4.629 4.418 ( -9.238 2.633 5.461) 11.050 4.456 ( -7.924 -0.777 4.643) 9.217 5.150 ( 2.832 5.397 -1.360) 6.245 5.217 ( -0.662 -0.238 -1.337) 1.511 5.538 ( -1.045 0.955 2.944) 3.267 5.638 ( -3.682 -7.775 1.018) 8.663 6.820 ( 9.102 5.982 12.839) 16.837 6.924 ( 8.713 -4.205 13.955) 16.981 7.117 ( 4.018 6.494 9.437) 12.140 7.261 ( 2.937 -7.579 8.643) 11.864 7.845 ( -0.603 2.452 4.013) 4.741 7.891 ( -1.270 -2.075 1.088) 2.665 8.500 ( 1.976 1.214 -1.990) 3.056 8.524 ( 1.893 -1.104 -2.622) 3.417 9.339 ( 4.139 2.119 -1.962) 5.047 9.377 ( 2.505 -1.437 -1.722) 3.362 10.207 ( -4.494 4.630 -2.586) 6.951 10.306 ( -7.103 -4.951 -4.592) 9.801 16.804 ( 0.783 3.636 -2.801) 4.657 16.873 ( -1.135 -3.185 -5.108) 6.126 17.837 ( 1.173 0.333 -1.797) 2.172 17.842 ( 1.152 -0.149 -1.629) 2.001 ======================= Grid point 247 (90/105) ======================= q-point: ( 0.44 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 2.381 4.925 -2.463) 5.999 1.523 ( -1.336 1.764 -3.466) 4.112 1.799 ( 0.297 0.492 3.157) 3.209 1.840 ( -3.188 -2.931 2.129) 4.825 2.248 ( 2.513 2.812 5.188) 6.414 2.286 ( 0.125 1.692 3.266) 3.680 2.435 ( 1.232 -3.376 1.633) 3.947 2.474 ( -1.486 -4.696 -0.136) 4.927 3.116 ( -3.285 2.226 -4.909) 6.312 3.134 ( -4.931 0.344 -5.093) 7.097 3.541 ( 0.718 1.816 -1.874) 2.707 3.569 ( -1.958 -0.601 -3.248) 3.840 4.090 ( 1.152 -0.702 2.192) 2.574 4.123 ( -1.780 -3.339 1.016) 3.918 4.278 ( -3.359 1.218 6.389) 7.320 4.309 ( -5.639 -1.800 5.638) 8.174 5.196 ( 1.653 5.150 -3.518) 6.452 5.215 ( -0.171 3.763 -3.771) 5.330 5.541 ( 1.134 -2.386 1.626) 3.102 5.578 ( -2.425 -5.511 0.615) 6.052 6.953 ( 4.245 3.781 8.868) 10.534 7.001 ( -0.286 -0.502 7.059) 7.082 7.226 ( 5.660 2.066 18.976) 19.910 7.293 ( -0.491 -4.010 16.575) 17.060 7.838 ( 0.303 0.688 4.091) 4.160 7.861 ( -1.611 -1.384 2.999) 3.675 8.536 ( 1.378 0.637 -3.175) 3.520 8.548 ( 0.332 -0.498 -3.406) 3.458 9.411 ( 2.364 0.637 -2.966) 3.846 9.420 ( 1.297 -0.235 -2.789) 3.085 10.145 ( -1.007 1.718 -3.157) 3.733 10.182 ( -4.513 -1.872 -3.878) 6.238 16.824 ( 1.180 1.511 -3.439) 3.938 16.849 ( -1.240 -0.931 -4.263) 4.536 17.854 ( 0.502 0.074 -1.591) 1.670 17.857 ( 0.245 -0.190 -1.580) 1.610 ======================= Grid point 270 (91/105) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.000 0.000 1.363) 1.363 1.365 ( 0.000 0.000 -1.023) 1.023 2.065 ( 0.000 0.000 1.070) 1.070 2.083 ( 0.000 0.000 -0.824) 0.824 2.193 ( 0.000 0.000 11.062) 11.062 2.350 ( 0.000 0.000 -2.947) 2.947 2.675 ( 0.000 0.000 5.632) 5.632 2.802 ( 0.000 0.000 -4.592) 4.592 3.504 ( 0.000 0.000 6.335) 6.335 3.612 ( 0.000 0.000 -4.588) 4.588 3.821 ( 0.000 0.000 6.335) 6.335 3.986 ( 0.000 0.000 -9.429) 9.429 4.171 ( 0.000 0.000 0.845) 0.845 4.195 ( 0.000 0.000 -1.170) 1.170 4.656 ( 0.000 0.000 3.906) 3.906 4.755 ( 0.000 0.000 -6.061) 6.061 5.092 ( 0.000 0.000 9.148) 9.148 5.262 ( 0.000 0.000 -8.203) 8.203 5.994 ( 0.000 0.000 16.716) 16.716 6.231 ( 0.000 0.000 -6.853) 6.853 6.465 ( 0.000 0.000 9.978) 9.978 6.652 ( 0.000 0.000 11.456) 11.456 6.662 ( 0.000 0.000 -10.131) 10.131 6.824 ( 0.000 0.000 -6.277) 6.277 7.901 ( 0.000 0.000 6.529) 6.529 8.010 ( 0.000 0.000 -3.941) 3.941 8.409 ( 0.000 0.000 0.739) 0.739 8.412 ( 0.000 0.000 0.515) 0.515 9.116 ( 0.000 0.000 3.816) 3.816 9.217 ( 0.000 0.000 -5.879) 5.879 10.396 ( 0.000 0.000 9.716) 9.716 10.618 ( 0.000 0.000 -12.362) 12.362 16.725 ( 0.000 0.000 5.960) 5.960 16.859 ( 0.000 0.000 -7.673) 7.673 17.720 ( 0.000 0.000 0.591) 0.591 17.742 ( 0.000 0.000 -1.712) 1.712 ======================= Grid point 271 (92/105) ======================= q-point: ( 0.11 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -0.646 0.000 0.336) 0.728 1.347 ( -1.704 0.000 -0.856) 1.907 2.017 ( -3.779 0.000 4.499) 5.875 2.073 ( -0.939 0.000 -1.917) 2.135 2.224 ( 2.001 0.000 7.946) 8.194 2.361 ( 0.604 0.000 -3.887) 3.933 2.666 ( -0.514 0.000 6.912) 6.931 2.796 ( -0.534 0.000 -3.996) 4.032 3.494 ( -0.823 0.000 5.713) 5.772 3.590 ( -2.063 0.000 -3.860) 4.376 3.701 ( -10.988 0.000 6.313) 12.672 3.874 ( -10.447 0.000 -10.513) 14.820 4.172 ( 0.144 0.000 0.746) 0.760 4.184 ( -0.692 0.000 -0.273) 0.744 4.649 ( -1.557 0.000 1.897) 2.454 4.702 ( -5.065 0.000 -3.535) 6.177 5.043 ( -3.638 0.000 9.365) 10.047 5.222 ( -3.672 0.000 -8.475) 9.237 5.930 ( -5.341 0.000 11.285) 12.485 6.108 ( -9.263 0.000 -6.991) 11.605 6.531 ( 6.861 0.000 12.872) 14.586 6.722 ( 6.703 0.000 -5.908) 8.935 6.810 ( 12.885 0.000 12.574) 18.004 7.021 ( 14.643 0.000 -9.135) 17.259 7.885 ( -1.282 0.000 6.167) 6.298 7.985 ( -2.139 0.000 -3.480) 4.085 8.425 ( 1.117 0.000 0.677) 1.306 8.427 ( 1.629 0.000 0.333) 1.663 9.130 ( 1.393 0.000 3.528) 3.793 9.227 ( 0.976 0.000 -5.769) 5.851 10.363 ( -3.138 0.000 9.071) 9.599 10.571 ( -4.449 0.000 -11.595) 12.419 16.725 ( 0.037 0.000 5.588) 5.588 16.855 ( -0.474 0.000 -7.577) 7.592 17.735 ( 1.395 0.000 0.384) 1.447 17.753 ( 1.014 0.000 -1.490) 1.802 ======================= Grid point 272 (93/105) ======================= q-point: ( 0.22 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -2.467 0.000 -0.829) 2.603 1.312 ( -1.535 0.000 -1.843) 2.399 1.934 ( -4.064 0.000 7.042) 8.130 2.042 ( -2.347 0.000 -4.084) 4.711 2.249 ( 0.253 0.000 5.143) 5.149 2.350 ( -1.927 0.000 -4.574) 4.963 2.669 ( 0.978 0.000 8.277) 8.335 2.782 ( -0.860 0.000 -1.910) 2.095 3.425 ( -14.260 0.000 6.134) 15.523 3.478 ( -1.184 0.000 3.420) 3.619 3.526 ( -5.864 0.000 -2.089) 6.225 3.611 ( -12.488 0.000 -11.157) 16.746 4.179 ( 0.381 0.000 0.611) 0.720 4.183 ( 1.035 0.000 0.094) 1.040 4.566 ( -7.709 0.000 0.344) 7.717 4.568 ( -5.944 0.000 0.662) 5.981 4.989 ( -1.551 0.000 5.906) 6.106 5.132 ( -4.746 0.000 -7.831) 9.156 5.817 ( -5.202 0.000 6.954) 8.685 5.932 ( -7.395 0.000 -5.115) 8.992 6.712 ( 9.806 0.000 12.620) 15.983 6.889 ( 8.416 0.000 -4.939) 9.758 7.094 ( 13.856 0.000 14.426) 20.002 7.313 ( 12.964 0.000 -7.721) 15.089 7.865 ( -0.243 0.000 5.244) 5.249 7.940 ( -1.825 0.000 -2.135) 2.809 8.450 ( 1.129 0.000 1.022) 1.523 8.464 ( 1.787 0.000 -0.678) 1.911 9.177 ( 3.333 0.000 2.395) 4.105 9.257 ( 2.055 0.000 -5.206) 5.597 10.275 ( -5.308 0.000 7.285) 9.014 10.447 ( -7.517 0.000 -9.685) 12.260 16.727 ( 0.153 0.000 4.403) 4.406 16.838 ( -1.151 0.000 -6.947) 7.042 17.772 ( 2.072 0.000 -0.107) 2.075 17.780 ( 1.589 0.000 -0.992) 1.873 ======================= Grid point 273 (94/105) ======================= q-point: ( 0.33 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -1.913 0.000 -1.595) 2.491 1.275 ( -1.969 0.000 -3.529) 4.041 1.864 ( -2.599 0.000 6.272) 6.789 1.974 ( -4.212 0.000 -4.891) 6.455 2.239 ( -0.885 0.000 3.260) 3.378 2.295 ( -2.950 0.000 -2.506) 3.871 2.698 ( 1.568 0.000 6.613) 6.796 2.760 ( -1.234 0.000 1.201) 1.722 3.157 ( -11.020 0.000 3.167) 11.466 3.265 ( -14.133 0.000 -6.348) 15.493 3.464 ( -0.408 0.000 1.554) 1.606 3.508 ( -2.183 0.000 -3.469) 4.099 4.198 ( 1.029 0.000 1.024) 1.452 4.212 ( 1.470 0.000 -0.701) 1.629 4.422 ( -5.516 0.000 2.833) 6.201 4.449 ( -4.794 0.000 0.530) 4.823 4.964 ( -1.237 0.000 1.212) 1.732 5.039 ( -4.356 0.000 -5.702) 7.175 5.734 ( -2.729 0.000 4.888) 5.598 5.811 ( -4.700 0.000 -3.130) 5.647 6.892 ( 7.412 0.000 9.361) 11.940 7.021 ( 3.983 0.000 -3.292) 5.168 7.345 ( 10.709 0.000 14.251) 17.826 7.522 ( 7.324 0.000 -2.972) 7.904 7.882 ( 1.681 0.000 3.874) 4.223 7.919 ( -0.325 0.000 -0.369) 0.492 8.469 ( 0.748 0.000 0.966) 1.222 8.491 ( 0.737 0.000 -1.578) 1.742 9.264 ( 4.967 0.000 0.398) 4.983 9.310 ( 2.994 0.000 -3.822) 4.855 10.162 ( -5.303 0.000 4.494) 6.951 10.281 ( -8.308 0.000 -7.217) 11.005 16.733 ( 0.500 0.000 2.383) 2.435 16.809 ( -1.629 0.000 -5.386) 5.627 17.811 ( 1.691 0.000 -0.512) 1.767 17.812 ( 1.450 0.000 -0.587) 1.565 ======================= Grid point 274 (95/105) ======================= q-point: ( 0.44 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.413 0.000 -2.967) 2.995 1.240 ( -1.213 0.000 -3.888) 4.073 1.841 ( 0.579 0.000 2.279) 2.352 1.887 ( -3.737 0.000 -2.390) 4.436 2.227 ( -0.001 0.000 1.807) 1.807 2.245 ( -1.775 0.000 -0.136) 1.781 2.725 ( 0.988 0.000 4.436) 4.545 2.740 ( -0.690 0.000 3.332) 3.402 3.007 ( -3.268 0.000 -0.285) 3.281 3.042 ( -6.892 0.000 -3.318) 7.649 3.462 ( 0.272 0.000 -0.358) 0.450 3.476 ( -1.098 0.000 -1.866) 2.165 4.206 ( 0.020 0.000 0.974) 0.974 4.216 ( -0.898 0.000 -0.205) 0.921 4.374 ( 0.400 0.000 2.752) 2.781 4.393 ( -1.209 0.000 0.976) 1.554 4.943 ( -0.380 0.000 -1.551) 1.596 4.965 ( -2.602 0.000 -3.545) 4.397 5.709 ( 0.205 0.000 2.233) 2.242 5.738 ( -2.549 0.000 -0.763) 2.661 7.004 ( 3.790 0.000 4.646) 5.996 7.050 ( -0.682 0.000 0.113) 0.691 7.524 ( 6.692 0.000 11.525) 13.327 7.598 ( -0.088 0.000 4.940) 4.941 7.914 ( 1.046 0.000 1.648) 1.952 7.920 ( 0.192 0.000 0.199) 0.276 8.482 ( 0.646 0.000 -0.021) 0.647 8.494 ( -0.375 0.000 -1.349) 1.400 9.353 ( 2.998 0.000 -1.165) 3.216 9.364 ( 1.725 0.000 -2.142) 2.750 10.088 ( -1.166 0.000 0.468) 1.257 10.134 ( -5.468 0.000 -3.994) 6.772 16.749 ( 1.066 0.000 -0.238) 1.092 16.776 ( -1.563 0.000 -3.003) 3.385 17.834 ( 0.628 0.000 -0.496) 0.800 17.835 ( 0.585 0.000 -0.586) 0.828 ======================= Grid point 279 (96/105) ======================= q-point: ( 0.00 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 7.033 2.436) 7.443 1.451 ( 0.000 7.829 -1.001) 7.893 2.041 ( 0.000 -1.815 2.827) 3.359 2.060 ( 0.000 -0.833 1.717) 1.908 2.265 ( 0.000 5.220 6.430) 8.282 2.383 ( 0.000 2.504 -2.934) 3.858 2.585 ( 0.000 -8.113 4.201) 9.136 2.686 ( 0.000 -10.519 -3.746) 11.166 3.515 ( 0.000 0.818 4.952) 5.019 3.588 ( 0.000 -2.166 -2.426) 3.252 3.837 ( 0.000 1.504 3.660) 3.957 3.954 ( 0.000 -2.371 -7.801) 8.153 4.127 ( 0.000 -3.737 1.565) 4.051 4.158 ( 0.000 -3.298 -1.538) 3.639 4.717 ( 0.000 4.930 2.468) 5.513 4.786 ( 0.000 2.491 -4.487) 5.132 5.151 ( 0.000 5.527 8.704) 10.310 5.306 ( 0.000 3.600 -6.691) 7.598 5.963 ( 0.000 -2.358 14.354) 14.546 6.174 ( 0.000 -5.353 -6.381) 8.329 6.438 ( 0.000 -2.343 9.042) 9.340 6.513 ( 0.000 -6.707 4.858) 8.281 6.785 ( 0.000 5.260 -3.095) 6.103 6.844 ( 0.000 1.670 -5.752) 5.990 7.913 ( 0.000 1.198 5.561) 5.689 7.999 ( 0.000 -1.002 -2.681) 2.862 8.411 ( 0.000 0.197 0.526) 0.561 8.416 ( 0.000 0.239 0.210) 0.318 9.164 ( 0.000 4.447 4.124) 6.065 9.256 ( 0.000 3.249 -4.547) 5.589 10.383 ( 0.000 -0.892 7.556) 7.609 10.569 ( 0.000 -4.546 -10.840) 11.754 16.738 ( 0.000 1.300 4.298) 4.490 16.846 ( 0.000 -1.246 -6.644) 6.760 17.729 ( 0.000 0.784 0.520) 0.940 17.747 ( 0.000 0.394 -1.388) 1.442 ======================= Grid point 280 (97/105) ======================= q-point: ( 0.11 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( -2.697 5.928 1.127) 6.609 1.468 ( 0.379 9.025 -0.392) 9.042 2.015 ( -2.453 -0.082 4.682) 5.286 2.064 ( -0.150 -1.329 -0.025) 1.338 2.242 ( -1.158 2.605 4.400) 5.243 2.386 ( -0.416 1.496 -2.337) 2.805 2.582 ( -0.064 -7.474 5.096) 9.047 2.683 ( -0.383 -10.387 -3.054) 10.833 3.497 ( -1.662 0.162 4.275) 4.590 3.573 ( -1.478 -1.767 -1.803) 2.925 3.682 ( -12.084 -0.372 1.803) 12.224 3.876 ( -8.280 -1.267 -6.530) 10.621 4.144 ( 0.558 -1.502 1.059) 1.920 4.179 ( 1.381 -0.965 -1.120) 2.023 4.683 ( -2.814 3.238 0.663) 4.341 4.731 ( -5.243 2.306 -2.006) 6.069 5.093 ( -4.191 4.923 7.252) 9.715 5.291 ( -2.468 5.576 -5.484) 8.201 5.853 ( -7.151 -5.686 7.969) 12.123 6.072 ( -8.762 -4.424 -3.185) 10.320 6.537 ( 8.701 0.491 11.256) 14.235 6.696 ( 14.419 -3.400 3.634) 15.254 6.808 ( 5.477 1.754 0.330) 5.761 7.022 ( 12.249 -0.608 -6.676) 13.963 7.900 ( -1.103 1.344 5.170) 5.455 7.977 ( -1.891 -0.751 -2.321) 3.087 8.426 ( 1.286 0.171 0.156) 1.307 8.432 ( 1.486 0.305 0.512) 1.602 9.172 ( 0.833 3.998 3.450) 5.346 9.265 ( 0.952 3.147 -4.155) 5.298 10.352 ( -2.966 -0.725 6.990) 7.628 10.527 ( -4.030 -4.132 -10.164) 11.688 16.738 ( -0.003 1.251 4.051) 4.239 16.842 ( -0.402 -1.197 -6.521) 6.642 17.742 ( 1.261 0.700 0.217) 1.459 17.759 ( 1.110 0.464 -1.135) 1.654 ======================= Grid point 281 (98/105) ======================= q-point: ( 0.22 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -2.034 5.526 0.158) 5.890 1.452 ( -1.921 9.454 -1.225) 9.725 1.945 ( -4.096 0.851 6.488) 7.720 2.038 ( -2.550 -0.782 -2.615) 3.735 2.240 ( 0.698 -0.225 2.367) 2.478 2.352 ( -2.697 0.154 -1.594) 3.137 2.591 ( 1.068 -6.871 5.694) 8.987 2.670 ( -0.862 -10.331 -1.177) 10.433 3.409 ( -13.097 -0.521 1.944) 13.251 3.440 ( -5.320 -2.409 1.540) 6.040 3.538 ( -2.369 0.598 -1.028) 2.651 3.659 ( -10.687 2.155 -6.559) 12.723 4.131 ( -0.985 -1.364 0.514) 1.760 4.210 ( 1.241 0.152 -0.341) 1.296 4.595 ( -6.945 2.504 0.497) 7.399 4.601 ( -6.017 2.668 0.659) 6.615 5.032 ( -1.393 4.532 4.224) 6.350 5.201 ( -5.719 5.779 -4.854) 9.469 5.735 ( -4.352 -6.558 4.532) 9.082 5.893 ( -7.899 -4.542 -2.130) 9.357 6.742 ( 10.316 2.868 11.106) 15.427 6.916 ( 7.452 2.753 -4.898) 9.333 7.049 ( 15.358 -4.060 12.599) 20.276 7.268 ( 11.387 -4.309 -5.987) 13.568 7.884 ( -0.097 1.612 4.132) 4.436 7.939 ( -1.467 -0.141 -1.149) 1.869 8.453 ( 1.244 0.347 0.619) 1.432 8.467 ( 1.687 0.183 -0.318) 1.726 9.204 ( 2.455 2.837 1.704) 4.120 9.293 ( 1.778 2.700 -3.279) 4.605 10.268 ( -5.105 -0.366 5.391) 7.433 10.414 ( -6.849 -3.082 -8.425) 11.287 16.739 ( 0.139 1.186 3.187) 3.404 16.829 ( -0.881 -0.893 -5.911) 6.043 17.774 ( 1.735 0.405 -0.411) 1.828 17.789 ( 1.720 0.554 -0.599) 1.903 ======================= Grid point 282 (99/105) ======================= q-point: ( 0.33 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -0.641 6.095 -1.014) 6.212 1.398 ( -3.160 8.730 -2.311) 9.568 1.870 ( -2.742 0.686 5.436) 6.127 1.965 ( -4.301 -0.961 -3.221) 5.458 2.252 ( 0.226 1.172 1.593) 1.990 2.296 ( -2.413 0.496 -0.576) 2.530 2.618 ( 1.157 -7.419 3.956) 8.487 2.653 ( -0.495 -9.492 1.662) 9.649 3.166 ( -10.041 1.039 0.863) 10.131 3.245 ( -11.953 -1.657 -3.363) 12.527 3.496 ( -1.350 2.033 0.606) 2.514 3.534 ( -2.808 2.156 -3.562) 5.022 4.131 ( 1.258 -3.355 0.606) 3.634 4.213 ( -0.938 -1.512 -0.302) 1.805 4.447 ( -6.855 2.270 2.501) 7.642 4.488 ( -4.685 2.570 1.020) 5.440 5.021 ( -0.287 5.361 1.022) 5.465 5.091 ( -4.445 5.048 -4.289) 7.977 5.672 ( -1.875 -5.436 3.296) 6.628 5.764 ( -4.897 -4.785 -1.640) 7.040 6.918 ( 6.683 2.545 7.999) 10.729 7.030 ( 3.350 0.790 -3.107) 4.637 7.327 ( 11.688 -1.501 13.013) 17.556 7.473 ( 8.413 -4.398 -1.465) 9.605 7.898 ( 1.266 1.322 2.842) 3.381 7.924 ( -0.156 0.390 0.756) 0.865 8.474 ( 0.787 0.476 0.663) 1.133 8.493 ( 0.757 0.101 -1.295) 1.503 9.272 ( 4.055 1.261 -0.505) 4.277 9.336 ( 2.312 1.727 -2.209) 3.634 10.159 ( -5.128 -0.036 2.942) 5.912 10.264 ( -7.582 -1.759 -6.125) 9.905 16.745 ( 0.477 1.140 1.619) 2.036 16.807 ( -1.226 -0.241 -4.568) 4.736 17.808 ( 1.526 0.110 -0.582) 1.637 17.821 ( 1.332 0.384 -0.454) 1.459 ======================= Grid point 283 (100/105) ======================= q-point: ( 0.44 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.976 6.895 -2.252) 7.318 1.337 ( -2.570 7.723 -2.846) 8.623 1.846 ( 0.413 0.405 2.144) 2.221 1.884 ( -3.229 -0.307 -1.384) 3.526 2.251 ( -0.044 2.402 1.406) 2.784 2.261 ( -1.090 1.613 0.408) 1.989 2.633 ( 0.777 -8.144 2.210) 8.474 2.649 ( -0.427 -7.846 3.010) 8.415 3.025 ( -3.246 1.344 -0.607) 3.565 3.052 ( -5.898 0.541 -2.838) 6.567 3.484 ( 0.032 1.749 -0.351) 1.784 3.496 ( -1.162 1.691 -1.766) 2.707 4.170 ( 1.705 -3.308 0.705) 3.788 4.190 ( -0.847 -2.324 0.028) 2.474 4.355 ( -1.082 -0.217 2.438) 2.677 4.401 ( -4.093 -0.368 1.608) 4.412 5.014 ( 0.067 6.618 -1.313) 6.748 5.033 ( -1.659 6.171 -2.775) 6.967 5.659 ( 0.472 -4.721 1.559) 4.994 5.689 ( -2.550 -4.693 -0.480) 5.362 7.015 ( 3.137 0.990 3.657) 4.919 7.054 ( -0.656 0.243 -0.086) 0.705 7.518 ( 6.742 -0.503 10.689) 12.647 7.579 ( 1.210 -1.803 5.291) 5.719 7.921 ( 0.693 0.594 2.114) 2.303 7.925 ( 0.131 0.428 1.529) 1.593 8.487 ( 0.599 0.453 -0.309) 0.812 8.497 ( -0.256 0.261 -1.388) 1.435 9.350 ( 3.001 0.065 -1.693) 3.446 9.373 ( 0.761 0.414 -1.610) 1.829 10.088 ( -1.134 0.099 -0.182) 1.153 10.129 ( -4.964 -0.508 -3.419) 6.049 16.759 ( 0.922 0.960 -0.444) 1.403 16.782 ( -1.239 0.482 -2.633) 2.950 17.832 ( 0.805 -0.012 -0.519) 0.958 17.838 ( 0.278 0.106 -0.485) 0.569 ======================= Grid point 288 (101/105) ======================= q-point: ( 0.00 0.40 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 0.000 6.854 3.790) 7.832 1.604 ( 0.000 4.747 0.594) 4.784 2.030 ( 0.000 1.765 5.242) 5.531 2.064 ( 0.000 0.403 2.708) 2.738 2.327 ( 0.000 -0.712 -1.314) 1.495 2.365 ( 0.000 -5.966 -4.806) 7.661 2.465 ( 0.000 -0.637 3.363) 3.423 2.488 ( 0.000 -5.297 0.777) 5.354 3.527 ( 0.000 0.493 1.717) 1.786 3.546 ( 0.000 -1.632 -0.392) 1.678 3.873 ( 0.000 1.977 0.767) 2.120 3.912 ( 0.000 -1.974 -3.254) 3.806 4.068 ( 0.000 -1.183 0.601) 1.326 4.089 ( 0.000 -2.913 -1.499) 3.276 4.802 ( 0.000 2.948 0.290) 2.962 4.823 ( 0.000 0.693 -1.862) 1.987 5.279 ( 0.000 6.235 6.621) 9.094 5.352 ( 0.000 -0.336 -0.154) 0.370 5.948 ( 0.000 1.975 5.924) 6.245 6.045 ( 0.000 -6.827 -3.024) 7.467 6.396 ( 0.000 -1.190 7.715) 7.806 6.412 ( 0.000 -3.050 6.794) 7.447 6.858 ( 0.000 2.099 -4.668) 5.119 6.871 ( 0.000 0.658 -5.223) 5.264 7.943 ( 0.000 1.608 3.188) 3.570 7.974 ( 0.000 -1.483 0.171) 1.493 8.416 ( 0.000 0.238 0.073) 0.249 8.418 ( 0.000 -0.009 -0.125) 0.125 9.262 ( 0.000 4.444 3.320) 5.547 9.304 ( 0.000 0.603 -0.537) 0.807 10.385 ( 0.000 1.805 1.224) 2.181 10.462 ( 0.000 -5.462 -6.180) 8.248 16.772 ( 0.000 2.012 0.388) 2.049 16.813 ( 0.000 -1.979 -3.737) 4.229 17.745 ( 0.000 0.714 0.141) 0.728 17.752 ( 0.000 0.011 -0.614) 0.614 ======================= Grid point 289 (102/105) ======================= q-point: ( 0.11 0.40 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -2.373 8.619 2.569) 9.301 1.617 ( 0.146 2.818 1.281) 3.099 2.011 ( -1.747 1.099 4.463) 4.917 2.049 ( -1.540 -0.583 3.017) 3.437 2.308 ( -1.894 2.700 -1.716) 3.718 2.368 ( 0.347 -4.073 -3.217) 5.202 2.453 ( -0.766 -3.277 2.873) 4.424 2.473 ( -1.490 -7.171 0.977) 7.389 3.502 ( -2.527 0.615 1.413) 2.960 3.530 ( -2.022 -2.097 0.034) 2.913 3.716 ( -10.517 3.597 -0.824) 11.146 3.807 ( -8.364 -4.945 -2.578) 10.053 4.136 ( 3.182 0.550 -0.082) 3.230 4.155 ( 3.465 -1.224 -1.215) 3.870 4.748 ( -4.439 2.525 -0.103) 5.108 4.766 ( -5.156 0.732 -0.645) 5.247 5.225 ( -3.782 7.721 4.727) 9.811 5.345 ( -1.771 -2.346 0.779) 3.041 5.806 ( -9.319 2.957 2.908) 10.201 5.938 ( -8.809 -8.204 -0.203) 12.040 6.554 ( 12.500 1.602 8.605) 15.260 6.611 ( 15.934 -4.107 7.347) 18.020 6.886 ( 4.161 5.075 -4.663) 8.051 6.979 ( 7.777 -3.786 -5.198) 10.092 7.930 ( -0.975 1.569 2.911) 3.448 7.958 ( -1.331 -1.179 0.231) 1.793 8.431 ( 1.386 0.308 -0.027) 1.420 8.435 ( 1.472 -0.034 0.178) 1.483 9.264 ( 0.231 4.362 2.697) 5.133 9.309 ( 0.460 0.269 -0.416) 0.676 10.357 ( -2.744 1.805 1.027) 3.441 10.429 ( -3.161 -5.034 -5.817) 8.317 16.771 ( -0.105 1.945 0.377) 1.984 16.810 ( -0.249 -1.911 -3.613) 4.095 17.758 ( 1.149 0.696 -0.086) 1.346 17.765 ( 1.164 0.021 -0.535) 1.281 ======================= Grid point 290 (103/105) ======================= q-point: ( 0.22 0.40 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -1.974 9.464 1.647) 9.807 1.594 ( -2.398 1.747 0.711) 3.051 1.961 ( -3.156 1.240 3.887) 5.158 2.004 ( -2.877 -2.260 1.722) 4.043 2.272 ( -0.872 4.163 -0.805) 4.329 2.369 ( -0.923 2.220 0.479) 2.451 2.428 ( -0.991 -10.549 0.172) 10.596 2.459 ( 0.357 -7.061 1.506) 7.229 3.407 ( -10.342 -0.137 -0.251) 10.346 3.408 ( -7.472 -0.647 0.032) 7.500 3.567 ( -3.178 2.871 -1.181) 4.443 3.641 ( -6.625 -3.514 -2.861) 8.027 4.146 ( -1.615 2.299 -0.335) 2.830 4.192 ( -0.062 -1.834 -0.725) 1.973 4.641 ( -6.423 1.651 0.715) 6.671 4.646 ( -6.001 1.291 0.689) 6.177 5.161 ( -2.006 7.797 2.728) 8.501 5.275 ( -4.566 -1.147 0.081) 4.708 5.649 ( -5.623 0.743 1.634) 5.903 5.761 ( -7.720 -7.909 -0.093) 11.053 6.818 ( 11.763 4.787 8.515) 15.290 6.923 ( 10.475 -4.959 5.801) 12.960 7.029 ( 12.021 5.156 -0.282) 13.083 7.156 ( 9.703 -6.638 -3.601) 12.295 7.916 ( -0.224 1.338 2.287) 2.659 7.934 ( -0.754 -0.498 0.662) 1.120 8.462 ( 1.420 0.452 0.205) 1.504 8.468 ( 1.547 -0.122 0.032) 1.552 9.277 ( 1.174 3.823 1.227) 4.183 9.324 ( 1.008 -0.352 -0.445) 1.156 10.278 ( -4.853 1.779 0.444) 5.188 10.339 ( -5.510 -3.980 -4.868) 8.361 16.770 ( 0.017 1.764 0.204) 1.776 16.804 ( -0.351 -1.587 -3.220) 3.607 17.786 ( 1.530 0.667 -0.438) 1.726 17.794 ( 1.599 -0.071 -0.423) 1.656 ======================= Grid point 291 (104/105) ======================= q-point: ( 0.33 0.40 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -1.209 8.151 0.430) 8.251 1.531 ( -3.414 2.306 -0.466) 4.146 1.895 ( -2.950 1.944 3.206) 4.771 1.936 ( -3.522 -1.856 0.386) 3.999 2.283 ( 1.571 2.820 0.106) 3.230 2.336 ( -1.400 2.833 2.454) 4.001 2.433 ( 0.979 -8.666 -0.805) 8.758 2.473 ( 0.732 -7.526 1.469) 7.703 3.192 ( -9.638 1.296 -1.258) 9.805 3.215 ( -10.052 -1.241 -2.207) 10.366 3.528 ( -1.199 1.554 -0.478) 2.020 3.555 ( -2.425 -0.550 -2.004) 3.194 4.111 ( -0.995 1.451 0.273) 1.781 4.164 ( -1.924 -3.107 -0.240) 3.662 4.494 ( -7.761 2.036 2.045) 8.280 4.516 ( -6.820 0.043 1.462) 6.975 5.147 ( 0.243 6.224 0.683) 6.266 5.194 ( -2.759 2.959 -1.027) 4.174 5.575 ( -2.061 -2.158 1.008) 3.149 5.638 ( -4.390 -6.805 -0.485) 8.112 6.982 ( 4.633 3.497 4.516) 7.354 7.033 ( 2.582 -1.103 -0.550) 2.861 7.313 ( 12.990 0.952 8.569) 15.591 7.375 ( 10.950 -4.784 2.354) 12.179 7.922 ( 0.635 0.875 1.900) 2.186 7.930 ( 0.205 0.051 1.989) 2.000 8.485 ( 0.822 0.547 0.020) 0.987 8.492 ( 0.797 -0.193 -0.665) 1.056 9.313 ( 2.292 2.497 -0.557) 3.435 9.349 ( 1.444 -0.713 -0.867) 1.829 10.173 ( -5.096 1.575 -0.408) 5.350 10.218 ( -6.082 -2.632 -3.635) 7.559 16.773 ( 0.254 1.446 -0.280) 1.495 16.797 ( -0.384 -0.897 -2.584) 2.762 17.815 ( 1.253 0.514 -0.507) 1.446 17.823 ( 1.141 -0.203 -0.426) 1.235 ======================= Grid point 292 (105/105) ======================= q-point: ( 0.44 0.40 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 293 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 0.253 5.899 -0.994) 5.988 1.471 ( -2.234 3.853 -1.478) 4.693 1.857 ( -0.570 0.790 2.147) 2.358 1.875 ( -2.216 -0.750 0.888) 2.503 2.313 ( 1.062 3.984 0.953) 4.232 2.324 ( -0.136 4.693 1.285) 4.868 2.458 ( 1.415 -7.964 0.191) 8.091 2.479 ( -0.341 -8.189 0.905) 8.246 3.047 ( -3.855 0.794 -1.713) 4.292 3.056 ( -4.680 -0.120 -2.492) 5.304 3.515 ( -0.142 1.164 -0.672) 1.352 3.523 ( -0.956 0.543 -1.341) 1.734 4.118 ( 1.319 -1.001 0.680) 1.790 4.137 ( -0.650 -2.485 0.380) 2.597 4.365 ( -3.611 0.901 2.324) 4.387 4.385 ( -5.042 -0.991 1.984) 5.508 5.156 ( 0.473 5.897 -0.679) 5.955 5.165 ( -0.560 5.298 -1.434) 5.517 5.556 ( 0.078 -3.978 0.328) 3.992 5.576 ( -1.925 -5.444 -0.386) 5.787 7.038 ( 1.482 1.179 1.520) 2.428 7.054 ( -0.106 -0.339 0.019) 0.356 7.514 ( 6.142 0.418 8.915) 10.834 7.538 ( 3.953 -1.911 6.804) 8.098 7.932 ( 0.233 0.365 2.759) 2.793 7.933 ( 0.044 0.268 3.321) 3.332 8.497 ( 0.400 0.403 -0.872) 1.041 8.501 ( 0.056 0.026 -1.283) 1.285 9.359 ( 1.810 0.748 -1.736) 2.617 9.373 ( 0.489 -0.472 -1.561) 1.702 10.096 ( -1.822 0.729 -1.326) 2.368 10.114 ( -3.493 -0.961 -2.392) 4.341 16.780 ( 0.415 0.873 -1.003) 1.393 16.788 ( -0.432 0.022 -1.809) 1.860 17.834 ( 0.595 0.182 -0.451) 0.769 17.838 ( 0.267 -0.128 -0.427) 0.520 =================== 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 3/21060 10.0 623.735 435.623 666.147 0.000 0.000 -0.000 3/21060 20.0 148.401 99.763 124.998 0.000 0.000 0.000 3/21060 30.0 57.694 41.331 48.909 0.000 0.000 0.000 3/21060 40.0 30.388 22.592 26.052 0.000 0.000 0.000 3/21060 50.0 19.471 14.753 16.889 0.000 0.000 0.000 3/21060 60.0 14.066 10.745 12.362 0.000 0.000 0.000 3/21060 70.0 10.955 8.390 9.760 0.000 0.000 -0.000 3/21060 80.0 8.965 6.865 8.092 0.000 0.000 -0.000 3/21060 90.0 7.592 5.806 6.935 0.000 0.000 -0.000 3/21060 100.0 6.590 5.032 6.085 0.000 0.000 -0.000 3/21060 110.0 5.828 4.443 5.432 0.000 0.000 -0.000 3/21060 120.0 5.229 3.980 4.915 0.000 0.000 -0.000 3/21060 130.0 4.746 3.608 4.493 0.000 0.000 -0.000 3/21060 140.0 4.348 3.302 4.143 0.000 0.000 -0.000 3/21060 150.0 4.014 3.046 3.846 0.000 0.000 -0.000 3/21060 160.0 3.729 2.829 3.592 0.000 0.000 -0.000 3/21060 170.0 3.484 2.642 3.372 0.000 0.000 -0.000 3/21060 180.0 3.270 2.480 3.178 0.000 0.000 -0.000 3/21060 190.0 3.082 2.337 3.007 0.000 0.000 -0.000 3/21060 200.0 2.916 2.211 2.854 0.000 0.000 -0.000 3/21060 210.0 2.767 2.098 2.717 0.000 0.000 -0.000 3/21060 220.0 2.633 1.997 2.593 0.000 0.000 -0.000 3/21060 230.0 2.512 1.906 2.481 0.000 0.000 -0.000 3/21060 240.0 2.402 1.823 2.378 0.000 0.000 -0.000 3/21060 250.0 2.301 1.747 2.283 0.000 0.000 -0.000 3/21060 260.0 2.209 1.678 2.196 0.000 0.000 -0.000 3/21060 270.0 2.124 1.614 2.116 0.000 0.000 -0.000 3/21060 280.0 2.046 1.554 2.042 0.000 0.000 -0.000 3/21060 290.0 1.973 1.500 1.972 0.000 0.000 -0.000 3/21060 300.0 1.905 1.449 1.908 0.000 0.000 -0.000 3/21060 310.0 1.842 1.401 1.847 0.000 0.000 -0.000 3/21060 320.0 1.783 1.357 1.791 0.000 0.000 -0.000 3/21060 330.0 1.728 1.315 1.737 0.000 0.000 -0.000 3/21060 340.0 1.676 1.276 1.687 0.000 0.000 -0.000 3/21060 350.0 1.628 1.239 1.640 0.000 0.000 -0.000 3/21060 360.0 1.582 1.205 1.595 0.000 0.000 -0.000 3/21060 370.0 1.538 1.172 1.553 0.000 0.000 -0.000 3/21060 380.0 1.497 1.141 1.513 0.000 0.000 -0.000 3/21060 390.0 1.458 1.111 1.475 0.000 0.000 -0.000 3/21060 400.0 1.422 1.084 1.439 0.000 0.000 -0.000 3/21060 410.0 1.386 1.057 1.404 0.000 0.000 -0.000 3/21060 420.0 1.353 1.032 1.372 0.000 0.000 -0.000 3/21060 430.0 1.321 1.008 1.340 0.000 0.000 -0.000 3/21060 440.0 1.291 0.985 1.310 0.000 0.000 -0.000 3/21060 450.0 1.262 0.963 1.282 0.000 0.000 -0.000 3/21060 460.0 1.235 0.942 1.254 0.000 0.000 -0.000 3/21060 470.0 1.208 0.922 1.228 0.000 0.000 -0.000 3/21060 480.0 1.183 0.903 1.203 0.000 0.000 -0.000 3/21060 490.0 1.158 0.884 1.179 0.000 0.000 -0.000 3/21060 500.0 1.135 0.867 1.156 0.000 0.000 -0.000 3/21060 510.0 1.113 0.850 1.133 0.000 0.000 -0.000 3/21060 520.0 1.091 0.833 1.112 0.000 0.000 -0.000 3/21060 530.0 1.071 0.818 1.091 0.000 0.000 -0.000 3/21060 540.0 1.051 0.803 1.071 0.000 0.000 -0.000 3/21060 550.0 1.032 0.788 1.052 0.000 0.000 -0.000 3/21060 560.0 1.013 0.774 1.034 0.000 0.000 -0.000 3/21060 570.0 0.995 0.760 1.016 0.000 0.000 -0.000 3/21060 580.0 0.978 0.747 0.999 0.000 0.000 -0.000 3/21060 590.0 0.961 0.735 0.982 0.000 0.000 -0.000 3/21060 600.0 0.945 0.722 0.966 0.000 0.000 -0.000 3/21060 610.0 0.930 0.711 0.950 0.000 0.000 -0.000 3/21060 620.0 0.915 0.699 0.935 0.000 0.000 -0.000 3/21060 630.0 0.900 0.688 0.920 0.000 0.000 -0.000 3/21060 640.0 0.886 0.677 0.906 0.000 0.000 -0.000 3/21060 650.0 0.872 0.667 0.892 0.000 0.000 -0.000 3/21060 660.0 0.859 0.657 0.879 0.000 0.000 -0.000 3/21060 670.0 0.846 0.647 0.866 0.000 0.000 -0.000 3/21060 680.0 0.834 0.638 0.853 0.000 0.000 -0.000 3/21060 690.0 0.822 0.628 0.841 0.000 0.000 -0.000 3/21060 700.0 0.810 0.619 0.829 0.000 0.000 -0.000 3/21060 710.0 0.799 0.611 0.818 0.000 0.000 -0.000 3/21060 720.0 0.787 0.602 0.806 0.000 0.000 -0.000 3/21060 730.0 0.777 0.594 0.796 0.000 0.000 -0.000 3/21060 740.0 0.766 0.586 0.785 0.000 0.000 -0.000 3/21060 750.0 0.756 0.578 0.775 0.000 0.000 -0.000 3/21060 760.0 0.746 0.571 0.764 0.000 0.000 -0.000 3/21060 770.0 0.736 0.563 0.755 0.000 0.000 -0.000 3/21060 780.0 0.727 0.556 0.745 0.000 0.000 -0.000 3/21060 790.0 0.718 0.549 0.736 0.000 0.000 -0.000 3/21060 800.0 0.709 0.542 0.727 0.000 0.000 -0.000 3/21060 810.0 0.700 0.535 0.718 0.000 0.000 -0.000 3/21060 820.0 0.691 0.529 0.709 0.000 0.000 -0.000 3/21060 830.0 0.683 0.523 0.701 0.000 0.000 -0.000 3/21060 840.0 0.675 0.516 0.692 0.000 0.000 -0.000 3/21060 850.0 0.667 0.510 0.684 0.000 0.000 -0.000 3/21060 860.0 0.659 0.504 0.676 0.000 0.000 -0.000 3/21060 870.0 0.652 0.499 0.669 0.000 0.000 -0.000 3/21060 880.0 0.644 0.493 0.661 0.000 0.000 -0.000 3/21060 890.0 0.637 0.487 0.654 0.000 0.000 -0.000 3/21060 900.0 0.630 0.482 0.646 0.000 0.000 -0.000 3/21060 910.0 0.623 0.477 0.639 0.000 0.000 -0.000 3/21060 920.0 0.616 0.472 0.633 0.000 0.000 -0.000 3/21060 930.0 0.610 0.467 0.626 0.000 0.000 -0.000 3/21060 940.0 0.603 0.462 0.619 0.000 0.000 -0.000 3/21060 950.0 0.597 0.457 0.613 0.000 0.000 -0.000 3/21060 960.0 0.590 0.452 0.606 0.000 0.000 -0.000 3/21060 970.0 0.584 0.447 0.600 0.000 0.000 -0.000 3/21060 980.0 0.578 0.443 0.594 0.000 0.000 -0.000 3/21060 990.0 0.573 0.438 0.588 0.000 0.000 -0.000 3/21060 1000.0 0.567 0.434 0.582 0.000 0.000 -0.000 3/21060 Thermal conductivity related properties were written into "kappa-m9513.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:37:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|