----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:59:04]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.204939500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.880357110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.373075630000002 Atomic positions (fractional): *1 Sr 0.17172854252891 0.25000000000000 0.62913246801346 87.620 2 Sr 0.32827145747109 0.75000000000000 0.12913246801346 87.620 3 Sr 0.67172854252891 0.25000000000000 0.87086753198654 87.620 4 Sr 0.82827145747109 0.75000000000000 0.37086753198654 87.620 *5 I 0.39339214562674 0.25000000000000 0.87350589367015 126.904 *6 I 0.37995385012650 0.25000000000000 0.37902021203518 126.904 7 I 0.12004614987350 0.75000000000000 0.87902021203518 126.904 8 I 0.87995385012650 0.25000000000000 0.12097978796482 126.904 9 I 0.89339214562674 0.25000000000000 0.62649410632985 126.904 10 I 0.10660785437326 0.75000000000000 0.37350589367015 126.904 11 I 0.62004614987350 0.75000000000000 0.62097978796482 126.904 12 I 0.60660785437326 0.75000000000000 0.12649410632985 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.204939500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.880357110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.373075630000002 Atomic positions (fractional): *1 Sr 0.17172854252891 0.25000000000000 0.62913246801346 87.620 > 1 2 Sr 0.32827145747109 0.75000000000000 0.12913246801346 87.620 > 2 3 Sr 0.67172854252891 0.25000000000000 0.87086753198654 87.620 > 3 4 Sr 0.82827145747109 0.75000000000000 0.37086753198654 87.620 > 4 *5 I 0.39339214562674 0.25000000000000 0.87350589367015 126.904 > 5 *6 I 0.37995385012650 0.25000000000000 0.37902021203518 126.904 > 6 7 I 0.12004614987350 0.75000000000000 0.87902021203518 126.904 > 7 8 I 0.87995385012650 0.25000000000000 0.12097978796482 126.904 > 8 9 I 0.89339214562674 0.25000000000000 0.62649410632985 126.904 > 9 10 I 0.10660785437326 0.75000000000000 0.37350589367015 126.904 > 10 11 I 0.62004614987350 0.75000000000000 0.62097978796482 126.904 > 11 12 I 0.60660785437326 0.75000000000000 0.12649410632985 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 24.409879000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.641071330000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746151260000005 Atomic positions (fractional): *1 Sr 0.08586427126446 0.08333333333333 0.31456623400673 87.620 > 1 2 Sr 0.58586427126446 0.08333333333333 0.31456623400673 87.620 > 1 3 Sr 0.08586427126446 0.41666666666667 0.31456623400673 87.620 > 1 4 Sr 0.58586427126446 0.41666666666667 0.31456623400673 87.620 > 1 5 Sr 0.08586427126446 0.75000000000000 0.31456623400673 87.620 > 1 6 Sr 0.58586427126446 0.75000000000000 0.31456623400673 87.620 > 1 7 Sr 0.08586427126446 0.08333333333333 0.81456623400673 87.620 > 1 8 Sr 0.58586427126446 0.08333333333333 0.81456623400673 87.620 > 1 9 Sr 0.08586427126446 0.41666666666667 0.81456623400673 87.620 > 1 10 Sr 0.58586427126446 0.41666666666667 0.81456623400673 87.620 > 1 11 Sr 0.08586427126446 0.75000000000000 0.81456623400673 87.620 > 1 12 Sr 0.58586427126446 0.75000000000000 0.81456623400673 87.620 > 1 13 Sr 0.16413572873554 0.25000000000000 0.06456623400673 87.620 > 2 14 Sr 0.66413572873554 0.25000000000000 0.06456623400673 87.620 > 2 15 Sr 0.16413572873554 0.58333333333333 0.06456623400673 87.620 > 2 16 Sr 0.66413572873554 0.58333333333333 0.06456623400673 87.620 > 2 17 Sr 0.16413572873554 0.91666666666667 0.06456623400673 87.620 > 2 18 Sr 0.66413572873554 0.91666666666667 0.06456623400673 87.620 > 2 19 Sr 0.16413572873554 0.25000000000000 0.56456623400673 87.620 > 2 20 Sr 0.66413572873554 0.25000000000000 0.56456623400673 87.620 > 2 21 Sr 0.16413572873554 0.58333333333333 0.56456623400673 87.620 > 2 22 Sr 0.66413572873554 0.58333333333333 0.56456623400673 87.620 > 2 23 Sr 0.16413572873554 0.91666666666667 0.56456623400673 87.620 > 2 24 Sr 0.66413572873554 0.91666666666667 0.56456623400673 87.620 > 2 25 Sr 0.33586427126446 0.08333333333333 0.43543376599327 87.620 > 3 26 Sr 0.83586427126446 0.08333333333333 0.43543376599327 87.620 > 3 27 Sr 0.33586427126446 0.41666666666667 0.43543376599327 87.620 > 3 28 Sr 0.83586427126446 0.41666666666667 0.43543376599327 87.620 > 3 29 Sr 0.33586427126446 0.75000000000000 0.43543376599327 87.620 > 3 30 Sr 0.83586427126446 0.75000000000000 0.43543376599327 87.620 > 3 31 Sr 0.33586427126446 0.08333333333333 0.93543376599327 87.620 > 3 32 Sr 0.83586427126446 0.08333333333333 0.93543376599327 87.620 > 3 33 Sr 0.33586427126446 0.41666666666667 0.93543376599327 87.620 > 3 34 Sr 0.83586427126446 0.41666666666667 0.93543376599327 87.620 > 3 35 Sr 0.33586427126446 0.75000000000000 0.93543376599327 87.620 > 3 36 Sr 0.83586427126446 0.75000000000000 0.93543376599327 87.620 > 3 37 Sr 0.41413572873554 0.25000000000000 0.18543376599327 87.620 > 4 38 Sr 0.91413572873554 0.25000000000000 0.18543376599327 87.620 > 4 39 Sr 0.41413572873554 0.58333333333333 0.18543376599327 87.620 > 4 40 Sr 0.91413572873554 0.58333333333333 0.18543376599327 87.620 > 4 41 Sr 0.41413572873554 0.91666666666667 0.18543376599327 87.620 > 4 42 Sr 0.91413572873554 0.91666666666667 0.18543376599327 87.620 > 4 43 Sr 0.41413572873554 0.25000000000000 0.68543376599327 87.620 > 4 44 Sr 0.91413572873554 0.25000000000000 0.68543376599327 87.620 > 4 45 Sr 0.41413572873554 0.58333333333333 0.68543376599327 87.620 > 4 46 Sr 0.91413572873554 0.58333333333333 0.68543376599327 87.620 > 4 47 Sr 0.41413572873554 0.91666666666667 0.68543376599327 87.620 > 4 48 Sr 0.91413572873554 0.91666666666667 0.68543376599327 87.620 > 4 *49 I 0.19669607281337 0.08333333333333 0.43675294683507 126.904 > 5 50 I 0.69669607281337 0.08333333333333 0.43675294683507 126.904 > 5 51 I 0.19669607281337 0.41666666666667 0.43675294683507 126.904 > 5 52 I 0.69669607281337 0.41666666666667 0.43675294683507 126.904 > 5 53 I 0.19669607281337 0.75000000000000 0.43675294683507 126.904 > 5 54 I 0.69669607281337 0.75000000000000 0.43675294683507 126.904 > 5 55 I 0.19669607281337 0.08333333333333 0.93675294683507 126.904 > 5 56 I 0.69669607281337 0.08333333333333 0.93675294683507 126.904 > 5 57 I 0.19669607281337 0.41666666666667 0.93675294683507 126.904 > 5 58 I 0.69669607281337 0.41666666666667 0.93675294683507 126.904 > 5 59 I 0.19669607281337 0.75000000000000 0.93675294683507 126.904 > 5 60 I 0.69669607281337 0.75000000000000 0.93675294683507 126.904 > 5 *61 I 0.18997692506325 0.08333333333333 0.18951010601759 126.904 > 6 62 I 0.68997692506325 0.08333333333333 0.18951010601759 126.904 > 6 63 I 0.18997692506325 0.41666666666667 0.18951010601759 126.904 > 6 64 I 0.68997692506325 0.41666666666667 0.18951010601759 126.904 > 6 65 I 0.18997692506325 0.75000000000000 0.18951010601759 126.904 > 6 66 I 0.68997692506325 0.75000000000000 0.18951010601759 126.904 > 6 67 I 0.18997692506325 0.08333333333333 0.68951010601759 126.904 > 6 68 I 0.68997692506325 0.08333333333333 0.68951010601759 126.904 > 6 69 I 0.18997692506325 0.41666666666667 0.68951010601759 126.904 > 6 70 I 0.68997692506325 0.41666666666667 0.68951010601759 126.904 > 6 71 I 0.18997692506325 0.75000000000000 0.68951010601759 126.904 > 6 72 I 0.68997692506325 0.75000000000000 0.68951010601759 126.904 > 6 73 I 0.06002307493675 0.25000000000000 0.43951010601759 126.904 > 7 74 I 0.56002307493675 0.25000000000000 0.43951010601759 126.904 > 7 75 I 0.06002307493675 0.58333333333333 0.43951010601759 126.904 > 7 76 I 0.56002307493675 0.58333333333333 0.43951010601759 126.904 > 7 77 I 0.06002307493675 0.91666666666667 0.43951010601759 126.904 > 7 78 I 0.56002307493675 0.91666666666667 0.43951010601759 126.904 > 7 79 I 0.06002307493675 0.25000000000000 0.93951010601759 126.904 > 7 80 I 0.56002307493675 0.25000000000000 0.93951010601759 126.904 > 7 81 I 0.06002307493675 0.58333333333333 0.93951010601759 126.904 > 7 82 I 0.56002307493675 0.58333333333333 0.93951010601759 126.904 > 7 83 I 0.06002307493675 0.91666666666667 0.93951010601759 126.904 > 7 84 I 0.56002307493675 0.91666666666667 0.93951010601759 126.904 > 7 85 I 0.43997692506325 0.08333333333333 0.06048989398241 126.904 > 8 86 I 0.93997692506325 0.08333333333333 0.06048989398241 126.904 > 8 87 I 0.43997692506325 0.41666666666667 0.06048989398241 126.904 > 8 88 I 0.93997692506325 0.41666666666667 0.06048989398241 126.904 > 8 89 I 0.43997692506325 0.75000000000000 0.06048989398241 126.904 > 8 90 I 0.93997692506325 0.75000000000000 0.06048989398241 126.904 > 8 91 I 0.43997692506325 0.08333333333333 0.56048989398241 126.904 > 8 92 I 0.93997692506325 0.08333333333333 0.56048989398241 126.904 > 8 93 I 0.43997692506325 0.41666666666667 0.56048989398241 126.904 > 8 94 I 0.93997692506325 0.41666666666667 0.56048989398241 126.904 > 8 95 I 0.43997692506325 0.75000000000000 0.56048989398241 126.904 > 8 96 I 0.93997692506325 0.75000000000000 0.56048989398241 126.904 > 8 97 I 0.44669607281337 0.08333333333333 0.31324705316493 126.904 > 9 98 I 0.94669607281337 0.08333333333333 0.31324705316493 126.904 > 9 99 I 0.44669607281337 0.41666666666667 0.31324705316493 126.904 > 9 100 I 0.94669607281337 0.41666666666667 0.31324705316493 126.904 > 9 101 I 0.44669607281337 0.75000000000000 0.31324705316493 126.904 > 9 102 I 0.94669607281337 0.75000000000000 0.31324705316493 126.904 > 9 103 I 0.44669607281337 0.08333333333333 0.81324705316493 126.904 > 9 104 I 0.94669607281337 0.08333333333333 0.81324705316493 126.904 > 9 105 I 0.44669607281337 0.41666666666667 0.81324705316493 126.904 > 9 106 I 0.94669607281337 0.41666666666667 0.81324705316493 126.904 > 9 107 I 0.44669607281337 0.75000000000000 0.81324705316493 126.904 > 9 108 I 0.94669607281337 0.75000000000000 0.81324705316493 126.904 > 9 109 I 0.05330392718663 0.25000000000000 0.18675294683507 126.904 > 10 110 I 0.55330392718663 0.25000000000000 0.18675294683507 126.904 > 10 111 I 0.05330392718663 0.58333333333333 0.18675294683507 126.904 > 10 112 I 0.55330392718663 0.58333333333333 0.18675294683507 126.904 > 10 113 I 0.05330392718663 0.91666666666667 0.18675294683507 126.904 > 10 114 I 0.55330392718663 0.91666666666667 0.18675294683507 126.904 > 10 115 I 0.05330392718663 0.25000000000000 0.68675294683507 126.904 > 10 116 I 0.55330392718663 0.25000000000000 0.68675294683507 126.904 > 10 117 I 0.05330392718663 0.58333333333333 0.68675294683507 126.904 > 10 118 I 0.55330392718663 0.58333333333333 0.68675294683507 126.904 > 10 119 I 0.05330392718663 0.91666666666667 0.68675294683507 126.904 > 10 120 I 0.55330392718663 0.91666666666667 0.68675294683507 126.904 > 10 121 I 0.31002307493675 0.25000000000000 0.31048989398241 126.904 > 11 122 I 0.81002307493675 0.25000000000000 0.31048989398241 126.904 > 11 123 I 0.31002307493675 0.58333333333333 0.31048989398241 126.904 > 11 124 I 0.81002307493675 0.58333333333333 0.31048989398241 126.904 > 11 125 I 0.31002307493675 0.91666666666667 0.31048989398241 126.904 > 11 126 I 0.81002307493675 0.91666666666667 0.31048989398241 126.904 > 11 127 I 0.31002307493675 0.25000000000000 0.81048989398241 126.904 > 11 128 I 0.81002307493675 0.25000000000000 0.81048989398241 126.904 > 11 129 I 0.31002307493675 0.58333333333333 0.81048989398241 126.904 > 11 130 I 0.81002307493675 0.58333333333333 0.81048989398241 126.904 > 11 131 I 0.31002307493675 0.91666666666667 0.81048989398241 126.904 > 11 132 I 0.81002307493675 0.91666666666667 0.81048989398241 126.904 > 11 133 I 0.30330392718663 0.25000000000000 0.06324705316493 126.904 > 12 134 I 0.80330392718663 0.25000000000000 0.06324705316493 126.904 > 12 135 I 0.30330392718663 0.58333333333333 0.06324705316493 126.904 > 12 136 I 0.80330392718663 0.58333333333333 0.06324705316493 126.904 > 12 137 I 0.30330392718663 0.91666666666667 0.06324705316493 126.904 > 12 138 I 0.80330392718663 0.91666666666667 0.06324705316493 126.904 > 12 139 I 0.30330392718663 0.25000000000000 0.56324705316493 126.904 > 12 140 I 0.80330392718663 0.25000000000000 0.56324705316493 126.904 > 12 141 I 0.30330392718663 0.58333333333333 0.56324705316493 126.904 > 12 142 I 0.80330392718663 0.58333333333333 0.56324705316493 126.904 > 12 143 I 0.30330392718663 0.91666666666667 0.56324705316493 126.904 > 12 144 I 0.80330392718663 0.91666666666667 0.56324705316493 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9592972 0.0000000 0.0000000 0.0000000 3.8753353 0.0000000 0.0000000 0.0000000 4.1839081 -------------------------- Born effective charges -------------------------- 1 Sr 2.3643860 0.0000000 0.2334921 0.0000000 2.3914918 0.0000000 0.0224486 0.0000000 2.5600899 2 Sr 2.3643860 0.0000000 -0.2334921 0.0000000 2.3914918 0.0000000 -0.0224486 0.0000000 2.5600899 3 Sr 2.3643860 0.0000000 -0.2334921 0.0000000 2.3914918 0.0000000 -0.0224486 0.0000000 2.5600899 4 Sr 2.3643860 0.0000000 0.2334921 0.0000000 2.3914918 0.0000000 0.0224486 0.0000000 2.5600899 5 I -1.4383335 0.0000000 -0.1399371 0.0000000 -1.1113944 0.0000000 -0.1603072 0.0000000 -1.1756492 6 I -0.9260525 0.0000000 0.2827377 0.0000000 -1.2800974 0.0000000 0.2687784 0.0000000 -1.3844407 7 I -0.9260525 0.0000000 -0.2827377 0.0000000 -1.2800974 0.0000000 -0.2687784 0.0000000 -1.3844407 8 I -0.9260525 0.0000000 -0.2827377 0.0000000 -1.2800974 0.0000000 -0.2687784 0.0000000 -1.3844407 9 I -1.4383335 0.0000000 0.1399371 0.0000000 -1.1113944 0.0000000 0.1603072 0.0000000 -1.1756492 10 I -1.4383335 0.0000000 0.1399371 0.0000000 -1.1113944 0.0000000 0.1603072 0.0000000 -1.1756492 11 I -0.9260525 0.0000000 0.2827377 0.0000000 -1.2800974 0.0000000 0.2687784 0.0000000 -1.3844407 12 I -1.4383335 0.0000000 -0.1399371 0.0000000 -1.1113944 0.0000000 -0.1603072 0.0000000 -1.1756492 ---------------------------------------------------------------------------- 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: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 1.631 Solver_block: 200 / 240 - Time: 1.568 Solver_block: 240 / 240 - Time: 0.705 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.928 --------------------------------- 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: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 17:59:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:59:21]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.204939500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.880357110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.373075630000002 Atomic positions (fractional): 1 Sr 0.17172854252891 0.25000000000000 0.62913246801346 87.620 2 Sr 0.32827145747109 0.75000000000000 0.12913246801346 87.620 3 Sr 0.67172854252891 0.25000000000000 0.87086753198654 87.620 4 Sr 0.82827145747109 0.75000000000000 0.37086753198654 87.620 5 I 0.39339214562674 0.25000000000000 0.87350589367015 126.904 6 I 0.37995385012650 0.25000000000000 0.37902021203518 126.904 7 I 0.12004614987350 0.75000000000000 0.87902021203518 126.904 8 I 0.87995385012650 0.25000000000000 0.12097978796482 126.904 9 I 0.89339214562674 0.25000000000000 0.62649410632985 126.904 10 I 0.10660785437326 0.75000000000000 0.37350589367015 126.904 11 I 0.62004614987350 0.75000000000000 0.62097978796482 126.904 12 I 0.60660785437326 0.75000000000000 0.12649410632985 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 24.409879000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.641071330000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746151260000005 Atomic positions (fractional): 1 Sr 0.08586427126446 0.08333333333333 0.31456623400673 87.620 > 1 2 Sr 0.58586427126446 0.08333333333333 0.31456623400673 87.620 > 1 3 Sr 0.08586427126446 0.41666666666667 0.31456623400673 87.620 > 1 4 Sr 0.58586427126446 0.41666666666667 0.31456623400673 87.620 > 1 5 Sr 0.08586427126446 0.75000000000000 0.31456623400673 87.620 > 1 6 Sr 0.58586427126446 0.75000000000000 0.31456623400673 87.620 > 1 7 Sr 0.08586427126446 0.08333333333333 0.81456623400673 87.620 > 1 8 Sr 0.58586427126446 0.08333333333333 0.81456623400673 87.620 > 1 9 Sr 0.08586427126446 0.41666666666667 0.81456623400673 87.620 > 1 10 Sr 0.58586427126446 0.41666666666667 0.81456623400673 87.620 > 1 11 Sr 0.08586427126446 0.75000000000000 0.81456623400673 87.620 > 1 12 Sr 0.58586427126446 0.75000000000000 0.81456623400673 87.620 > 1 13 Sr 0.16413572873554 0.25000000000000 0.06456623400673 87.620 > 13 14 Sr 0.66413572873554 0.25000000000000 0.06456623400673 87.620 > 13 15 Sr 0.16413572873554 0.58333333333333 0.06456623400673 87.620 > 13 16 Sr 0.66413572873554 0.58333333333333 0.06456623400673 87.620 > 13 17 Sr 0.16413572873554 0.91666666666667 0.06456623400673 87.620 > 13 18 Sr 0.66413572873554 0.91666666666667 0.06456623400673 87.620 > 13 19 Sr 0.16413572873554 0.25000000000000 0.56456623400673 87.620 > 13 20 Sr 0.66413572873554 0.25000000000000 0.56456623400673 87.620 > 13 21 Sr 0.16413572873554 0.58333333333333 0.56456623400673 87.620 > 13 22 Sr 0.66413572873554 0.58333333333333 0.56456623400673 87.620 > 13 23 Sr 0.16413572873554 0.91666666666667 0.56456623400673 87.620 > 13 24 Sr 0.66413572873554 0.91666666666667 0.56456623400673 87.620 > 13 25 Sr 0.33586427126446 0.08333333333333 0.43543376599327 87.620 > 25 26 Sr 0.83586427126446 0.08333333333333 0.43543376599327 87.620 > 25 27 Sr 0.33586427126446 0.41666666666667 0.43543376599327 87.620 > 25 28 Sr 0.83586427126446 0.41666666666667 0.43543376599327 87.620 > 25 29 Sr 0.33586427126446 0.75000000000000 0.43543376599327 87.620 > 25 30 Sr 0.83586427126446 0.75000000000000 0.43543376599327 87.620 > 25 31 Sr 0.33586427126446 0.08333333333333 0.93543376599327 87.620 > 25 32 Sr 0.83586427126446 0.08333333333333 0.93543376599327 87.620 > 25 33 Sr 0.33586427126446 0.41666666666667 0.93543376599327 87.620 > 25 34 Sr 0.83586427126446 0.41666666666667 0.93543376599327 87.620 > 25 35 Sr 0.33586427126446 0.75000000000000 0.93543376599327 87.620 > 25 36 Sr 0.83586427126446 0.75000000000000 0.93543376599327 87.620 > 25 37 Sr 0.41413572873554 0.25000000000000 0.18543376599327 87.620 > 37 38 Sr 0.91413572873554 0.25000000000000 0.18543376599327 87.620 > 37 39 Sr 0.41413572873554 0.58333333333333 0.18543376599327 87.620 > 37 40 Sr 0.91413572873554 0.58333333333333 0.18543376599327 87.620 > 37 41 Sr 0.41413572873554 0.91666666666667 0.18543376599327 87.620 > 37 42 Sr 0.91413572873554 0.91666666666667 0.18543376599327 87.620 > 37 43 Sr 0.41413572873554 0.25000000000000 0.68543376599327 87.620 > 37 44 Sr 0.91413572873554 0.25000000000000 0.68543376599327 87.620 > 37 45 Sr 0.41413572873554 0.58333333333333 0.68543376599327 87.620 > 37 46 Sr 0.91413572873554 0.58333333333333 0.68543376599327 87.620 > 37 47 Sr 0.41413572873554 0.91666666666667 0.68543376599327 87.620 > 37 48 Sr 0.91413572873554 0.91666666666667 0.68543376599327 87.620 > 37 49 I 0.19669607281337 0.08333333333333 0.43675294683507 126.904 > 49 50 I 0.69669607281337 0.08333333333333 0.43675294683507 126.904 > 49 51 I 0.19669607281337 0.41666666666667 0.43675294683507 126.904 > 49 52 I 0.69669607281337 0.41666666666667 0.43675294683507 126.904 > 49 53 I 0.19669607281337 0.75000000000000 0.43675294683507 126.904 > 49 54 I 0.69669607281337 0.75000000000000 0.43675294683507 126.904 > 49 55 I 0.19669607281337 0.08333333333333 0.93675294683507 126.904 > 49 56 I 0.69669607281337 0.08333333333333 0.93675294683507 126.904 > 49 57 I 0.19669607281337 0.41666666666667 0.93675294683507 126.904 > 49 58 I 0.69669607281337 0.41666666666667 0.93675294683507 126.904 > 49 59 I 0.19669607281337 0.75000000000000 0.93675294683507 126.904 > 49 60 I 0.69669607281337 0.75000000000000 0.93675294683507 126.904 > 49 61 I 0.18997692506325 0.08333333333333 0.18951010601759 126.904 > 61 62 I 0.68997692506325 0.08333333333333 0.18951010601759 126.904 > 61 63 I 0.18997692506325 0.41666666666667 0.18951010601759 126.904 > 61 64 I 0.68997692506325 0.41666666666667 0.18951010601759 126.904 > 61 65 I 0.18997692506325 0.75000000000000 0.18951010601759 126.904 > 61 66 I 0.68997692506325 0.75000000000000 0.18951010601759 126.904 > 61 67 I 0.18997692506325 0.08333333333333 0.68951010601759 126.904 > 61 68 I 0.68997692506325 0.08333333333333 0.68951010601759 126.904 > 61 69 I 0.18997692506325 0.41666666666667 0.68951010601759 126.904 > 61 70 I 0.68997692506325 0.41666666666667 0.68951010601759 126.904 > 61 71 I 0.18997692506325 0.75000000000000 0.68951010601759 126.904 > 61 72 I 0.68997692506325 0.75000000000000 0.68951010601759 126.904 > 61 73 I 0.06002307493675 0.25000000000000 0.43951010601759 126.904 > 73 74 I 0.56002307493675 0.25000000000000 0.43951010601759 126.904 > 73 75 I 0.06002307493675 0.58333333333333 0.43951010601759 126.904 > 73 76 I 0.56002307493675 0.58333333333333 0.43951010601759 126.904 > 73 77 I 0.06002307493675 0.91666666666667 0.43951010601759 126.904 > 73 78 I 0.56002307493675 0.91666666666667 0.43951010601759 126.904 > 73 79 I 0.06002307493675 0.25000000000000 0.93951010601759 126.904 > 73 80 I 0.56002307493675 0.25000000000000 0.93951010601759 126.904 > 73 81 I 0.06002307493675 0.58333333333333 0.93951010601759 126.904 > 73 82 I 0.56002307493675 0.58333333333333 0.93951010601759 126.904 > 73 83 I 0.06002307493675 0.91666666666667 0.93951010601759 126.904 > 73 84 I 0.56002307493675 0.91666666666667 0.93951010601759 126.904 > 73 85 I 0.43997692506325 0.08333333333333 0.06048989398241 126.904 > 85 86 I 0.93997692506325 0.08333333333333 0.06048989398241 126.904 > 85 87 I 0.43997692506325 0.41666666666667 0.06048989398241 126.904 > 85 88 I 0.93997692506325 0.41666666666667 0.06048989398241 126.904 > 85 89 I 0.43997692506325 0.75000000000000 0.06048989398241 126.904 > 85 90 I 0.93997692506325 0.75000000000000 0.06048989398241 126.904 > 85 91 I 0.43997692506325 0.08333333333333 0.56048989398241 126.904 > 85 92 I 0.93997692506325 0.08333333333333 0.56048989398241 126.904 > 85 93 I 0.43997692506325 0.41666666666667 0.56048989398241 126.904 > 85 94 I 0.93997692506325 0.41666666666667 0.56048989398241 126.904 > 85 95 I 0.43997692506325 0.75000000000000 0.56048989398241 126.904 > 85 96 I 0.93997692506325 0.75000000000000 0.56048989398241 126.904 > 85 97 I 0.44669607281337 0.08333333333333 0.31324705316493 126.904 > 97 98 I 0.94669607281337 0.08333333333333 0.31324705316493 126.904 > 97 99 I 0.44669607281337 0.41666666666667 0.31324705316493 126.904 > 97 100 I 0.94669607281337 0.41666666666667 0.31324705316493 126.904 > 97 101 I 0.44669607281337 0.75000000000000 0.31324705316493 126.904 > 97 102 I 0.94669607281337 0.75000000000000 0.31324705316493 126.904 > 97 103 I 0.44669607281337 0.08333333333333 0.81324705316493 126.904 > 97 104 I 0.94669607281337 0.08333333333333 0.81324705316493 126.904 > 97 105 I 0.44669607281337 0.41666666666667 0.81324705316493 126.904 > 97 106 I 0.94669607281337 0.41666666666667 0.81324705316493 126.904 > 97 107 I 0.44669607281337 0.75000000000000 0.81324705316493 126.904 > 97 108 I 0.94669607281337 0.75000000000000 0.81324705316493 126.904 > 97 109 I 0.05330392718663 0.25000000000000 0.18675294683507 126.904 > 109 110 I 0.55330392718663 0.25000000000000 0.18675294683507 126.904 > 109 111 I 0.05330392718663 0.58333333333333 0.18675294683507 126.904 > 109 112 I 0.55330392718663 0.58333333333333 0.18675294683507 126.904 > 109 113 I 0.05330392718663 0.91666666666667 0.18675294683507 126.904 > 109 114 I 0.55330392718663 0.91666666666667 0.18675294683507 126.904 > 109 115 I 0.05330392718663 0.25000000000000 0.68675294683507 126.904 > 109 116 I 0.55330392718663 0.25000000000000 0.68675294683507 126.904 > 109 117 I 0.05330392718663 0.58333333333333 0.68675294683507 126.904 > 109 118 I 0.55330392718663 0.58333333333333 0.68675294683507 126.904 > 109 119 I 0.05330392718663 0.91666666666667 0.68675294683507 126.904 > 109 120 I 0.55330392718663 0.91666666666667 0.68675294683507 126.904 > 109 121 I 0.31002307493675 0.25000000000000 0.31048989398241 126.904 > 121 122 I 0.81002307493675 0.25000000000000 0.31048989398241 126.904 > 121 123 I 0.31002307493675 0.58333333333333 0.31048989398241 126.904 > 121 124 I 0.81002307493675 0.58333333333333 0.31048989398241 126.904 > 121 125 I 0.31002307493675 0.91666666666667 0.31048989398241 126.904 > 121 126 I 0.81002307493675 0.91666666666667 0.31048989398241 126.904 > 121 127 I 0.31002307493675 0.25000000000000 0.81048989398241 126.904 > 121 128 I 0.81002307493675 0.25000000000000 0.81048989398241 126.904 > 121 129 I 0.31002307493675 0.58333333333333 0.81048989398241 126.904 > 121 130 I 0.81002307493675 0.58333333333333 0.81048989398241 126.904 > 121 131 I 0.31002307493675 0.91666666666667 0.81048989398241 126.904 > 121 132 I 0.81002307493675 0.91666666666667 0.81048989398241 126.904 > 121 133 I 0.30330392718663 0.25000000000000 0.06324705316493 126.904 > 133 134 I 0.80330392718663 0.25000000000000 0.06324705316493 126.904 > 133 135 I 0.30330392718663 0.58333333333333 0.06324705316493 126.904 > 133 136 I 0.80330392718663 0.58333333333333 0.06324705316493 126.904 > 133 137 I 0.30330392718663 0.91666666666667 0.06324705316493 126.904 > 133 138 I 0.80330392718663 0.91666666666667 0.06324705316493 126.904 > 133 139 I 0.30330392718663 0.25000000000000 0.56324705316493 126.904 > 133 140 I 0.80330392718663 0.25000000000000 0.56324705316493 126.904 > 133 141 I 0.30330392718663 0.58333333333333 0.56324705316493 126.904 > 133 142 I 0.80330392718663 0.58333333333333 0.56324705316493 126.904 > 133 143 I 0.30330392718663 0.91666666666667 0.56324705316493 126.904 > 133 144 I 0.80330392718663 0.91666666666667 0.56324705316493 126.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9592972 0.0000000 0.0000000 0.0000000 3.8753353 0.0000000 0.0000000 0.0000000 4.1839081 -------------------------- Born effective charges -------------------------- 1 Sr 2.3643860 0.0000000 0.2334921 0.0000000 2.3914918 0.0000000 0.0224486 0.0000000 2.5600899 2 Sr 2.3643860 0.0000000 -0.2334921 0.0000000 2.3914918 0.0000000 -0.0224486 0.0000000 2.5600899 3 Sr 2.3643860 0.0000000 -0.2334921 0.0000000 2.3914918 0.0000000 -0.0224486 0.0000000 2.5600899 4 Sr 2.3643860 0.0000000 0.2334921 0.0000000 2.3914918 0.0000000 0.0224486 0.0000000 2.5600899 5 I -1.4383335 0.0000000 -0.1399371 0.0000000 -1.1113944 0.0000000 -0.1603072 0.0000000 -1.1756492 6 I -0.9260525 0.0000000 0.2827377 0.0000000 -1.2800974 0.0000000 0.2687784 0.0000000 -1.3844407 7 I -0.9260525 0.0000000 -0.2827377 0.0000000 -1.2800974 0.0000000 -0.2687784 0.0000000 -1.3844407 8 I -0.9260525 0.0000000 -0.2827377 0.0000000 -1.2800974 0.0000000 -0.2687784 0.0000000 -1.3844407 9 I -1.4383335 0.0000000 0.1399371 0.0000000 -1.1113944 0.0000000 0.1603072 0.0000000 -1.1756492 10 I -1.4383335 0.0000000 0.1399371 0.0000000 -1.1113944 0.0000000 0.1603072 0.0000000 -1.1756492 11 I -0.9260525 0.0000000 0.2827377 0.0000000 -1.2800974 0.0000000 0.2687784 0.0000000 -1.3844407 12 I -1.4383335 0.0000000 -0.1399371 0.0000000 -1.1113944 0.0000000 -0.1603072 0.0000000 -1.1756492 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 17:59:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:59:38]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.204939500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.880357110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.373075630000002 Atomic positions (fractional): 1 Sr 0.17172854252891 0.25000000000000 0.62913246801346 87.620 2 Sr 0.32827145747109 0.75000000000000 0.12913246801346 87.620 3 Sr 0.67172854252891 0.25000000000000 0.87086753198654 87.620 4 Sr 0.82827145747109 0.75000000000000 0.37086753198654 87.620 5 I 0.39339214562674 0.25000000000000 0.87350589367015 126.904 6 I 0.37995385012650 0.25000000000000 0.37902021203518 126.904 7 I 0.12004614987350 0.75000000000000 0.87902021203518 126.904 8 I 0.87995385012650 0.25000000000000 0.12097978796482 126.904 9 I 0.89339214562674 0.25000000000000 0.62649410632985 126.904 10 I 0.10660785437326 0.75000000000000 0.37350589367015 126.904 11 I 0.62004614987350 0.75000000000000 0.62097978796482 126.904 12 I 0.60660785437326 0.75000000000000 0.12649410632985 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 24.409879000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.641071330000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.746151260000005 Atomic positions (fractional): 1 Sr 0.08586427126446 0.08333333333333 0.31456623400673 87.620 > 1 2 Sr 0.58586427126446 0.08333333333333 0.31456623400673 87.620 > 1 3 Sr 0.08586427126446 0.41666666666667 0.31456623400673 87.620 > 1 4 Sr 0.58586427126446 0.41666666666667 0.31456623400673 87.620 > 1 5 Sr 0.08586427126446 0.75000000000000 0.31456623400673 87.620 > 1 6 Sr 0.58586427126446 0.75000000000000 0.31456623400673 87.620 > 1 7 Sr 0.08586427126446 0.08333333333333 0.81456623400673 87.620 > 1 8 Sr 0.58586427126446 0.08333333333333 0.81456623400673 87.620 > 1 9 Sr 0.08586427126446 0.41666666666667 0.81456623400673 87.620 > 1 10 Sr 0.58586427126446 0.41666666666667 0.81456623400673 87.620 > 1 11 Sr 0.08586427126446 0.75000000000000 0.81456623400673 87.620 > 1 12 Sr 0.58586427126446 0.75000000000000 0.81456623400673 87.620 > 1 13 Sr 0.16413572873554 0.25000000000000 0.06456623400673 87.620 > 13 14 Sr 0.66413572873554 0.25000000000000 0.06456623400673 87.620 > 13 15 Sr 0.16413572873554 0.58333333333333 0.06456623400673 87.620 > 13 16 Sr 0.66413572873554 0.58333333333333 0.06456623400673 87.620 > 13 17 Sr 0.16413572873554 0.91666666666667 0.06456623400673 87.620 > 13 18 Sr 0.66413572873554 0.91666666666667 0.06456623400673 87.620 > 13 19 Sr 0.16413572873554 0.25000000000000 0.56456623400673 87.620 > 13 20 Sr 0.66413572873554 0.25000000000000 0.56456623400673 87.620 > 13 21 Sr 0.16413572873554 0.58333333333333 0.56456623400673 87.620 > 13 22 Sr 0.66413572873554 0.58333333333333 0.56456623400673 87.620 > 13 23 Sr 0.16413572873554 0.91666666666667 0.56456623400673 87.620 > 13 24 Sr 0.66413572873554 0.91666666666667 0.56456623400673 87.620 > 13 25 Sr 0.33586427126446 0.08333333333333 0.43543376599327 87.620 > 25 26 Sr 0.83586427126446 0.08333333333333 0.43543376599327 87.620 > 25 27 Sr 0.33586427126446 0.41666666666667 0.43543376599327 87.620 > 25 28 Sr 0.83586427126446 0.41666666666667 0.43543376599327 87.620 > 25 29 Sr 0.33586427126446 0.75000000000000 0.43543376599327 87.620 > 25 30 Sr 0.83586427126446 0.75000000000000 0.43543376599327 87.620 > 25 31 Sr 0.33586427126446 0.08333333333333 0.93543376599327 87.620 > 25 32 Sr 0.83586427126446 0.08333333333333 0.93543376599327 87.620 > 25 33 Sr 0.33586427126446 0.41666666666667 0.93543376599327 87.620 > 25 34 Sr 0.83586427126446 0.41666666666667 0.93543376599327 87.620 > 25 35 Sr 0.33586427126446 0.75000000000000 0.93543376599327 87.620 > 25 36 Sr 0.83586427126446 0.75000000000000 0.93543376599327 87.620 > 25 37 Sr 0.41413572873554 0.25000000000000 0.18543376599327 87.620 > 37 38 Sr 0.91413572873554 0.25000000000000 0.18543376599327 87.620 > 37 39 Sr 0.41413572873554 0.58333333333333 0.18543376599327 87.620 > 37 40 Sr 0.91413572873554 0.58333333333333 0.18543376599327 87.620 > 37 41 Sr 0.41413572873554 0.91666666666667 0.18543376599327 87.620 > 37 42 Sr 0.91413572873554 0.91666666666667 0.18543376599327 87.620 > 37 43 Sr 0.41413572873554 0.25000000000000 0.68543376599327 87.620 > 37 44 Sr 0.91413572873554 0.25000000000000 0.68543376599327 87.620 > 37 45 Sr 0.41413572873554 0.58333333333333 0.68543376599327 87.620 > 37 46 Sr 0.91413572873554 0.58333333333333 0.68543376599327 87.620 > 37 47 Sr 0.41413572873554 0.91666666666667 0.68543376599327 87.620 > 37 48 Sr 0.91413572873554 0.91666666666667 0.68543376599327 87.620 > 37 49 I 0.19669607281337 0.08333333333333 0.43675294683507 126.904 > 49 50 I 0.69669607281337 0.08333333333333 0.43675294683507 126.904 > 49 51 I 0.19669607281337 0.41666666666667 0.43675294683507 126.904 > 49 52 I 0.69669607281337 0.41666666666667 0.43675294683507 126.904 > 49 53 I 0.19669607281337 0.75000000000000 0.43675294683507 126.904 > 49 54 I 0.69669607281337 0.75000000000000 0.43675294683507 126.904 > 49 55 I 0.19669607281337 0.08333333333333 0.93675294683507 126.904 > 49 56 I 0.69669607281337 0.08333333333333 0.93675294683507 126.904 > 49 57 I 0.19669607281337 0.41666666666667 0.93675294683507 126.904 > 49 58 I 0.69669607281337 0.41666666666667 0.93675294683507 126.904 > 49 59 I 0.19669607281337 0.75000000000000 0.93675294683507 126.904 > 49 60 I 0.69669607281337 0.75000000000000 0.93675294683507 126.904 > 49 61 I 0.18997692506325 0.08333333333333 0.18951010601759 126.904 > 61 62 I 0.68997692506325 0.08333333333333 0.18951010601759 126.904 > 61 63 I 0.18997692506325 0.41666666666667 0.18951010601759 126.904 > 61 64 I 0.68997692506325 0.41666666666667 0.18951010601759 126.904 > 61 65 I 0.18997692506325 0.75000000000000 0.18951010601759 126.904 > 61 66 I 0.68997692506325 0.75000000000000 0.18951010601759 126.904 > 61 67 I 0.18997692506325 0.08333333333333 0.68951010601759 126.904 > 61 68 I 0.68997692506325 0.08333333333333 0.68951010601759 126.904 > 61 69 I 0.18997692506325 0.41666666666667 0.68951010601759 126.904 > 61 70 I 0.68997692506325 0.41666666666667 0.68951010601759 126.904 > 61 71 I 0.18997692506325 0.75000000000000 0.68951010601759 126.904 > 61 72 I 0.68997692506325 0.75000000000000 0.68951010601759 126.904 > 61 73 I 0.06002307493675 0.25000000000000 0.43951010601759 126.904 > 73 74 I 0.56002307493675 0.25000000000000 0.43951010601759 126.904 > 73 75 I 0.06002307493675 0.58333333333333 0.43951010601759 126.904 > 73 76 I 0.56002307493675 0.58333333333333 0.43951010601759 126.904 > 73 77 I 0.06002307493675 0.91666666666667 0.43951010601759 126.904 > 73 78 I 0.56002307493675 0.91666666666667 0.43951010601759 126.904 > 73 79 I 0.06002307493675 0.25000000000000 0.93951010601759 126.904 > 73 80 I 0.56002307493675 0.25000000000000 0.93951010601759 126.904 > 73 81 I 0.06002307493675 0.58333333333333 0.93951010601759 126.904 > 73 82 I 0.56002307493675 0.58333333333333 0.93951010601759 126.904 > 73 83 I 0.06002307493675 0.91666666666667 0.93951010601759 126.904 > 73 84 I 0.56002307493675 0.91666666666667 0.93951010601759 126.904 > 73 85 I 0.43997692506325 0.08333333333333 0.06048989398241 126.904 > 85 86 I 0.93997692506325 0.08333333333333 0.06048989398241 126.904 > 85 87 I 0.43997692506325 0.41666666666667 0.06048989398241 126.904 > 85 88 I 0.93997692506325 0.41666666666667 0.06048989398241 126.904 > 85 89 I 0.43997692506325 0.75000000000000 0.06048989398241 126.904 > 85 90 I 0.93997692506325 0.75000000000000 0.06048989398241 126.904 > 85 91 I 0.43997692506325 0.08333333333333 0.56048989398241 126.904 > 85 92 I 0.93997692506325 0.08333333333333 0.56048989398241 126.904 > 85 93 I 0.43997692506325 0.41666666666667 0.56048989398241 126.904 > 85 94 I 0.93997692506325 0.41666666666667 0.56048989398241 126.904 > 85 95 I 0.43997692506325 0.75000000000000 0.56048989398241 126.904 > 85 96 I 0.93997692506325 0.75000000000000 0.56048989398241 126.904 > 85 97 I 0.44669607281337 0.08333333333333 0.31324705316493 126.904 > 97 98 I 0.94669607281337 0.08333333333333 0.31324705316493 126.904 > 97 99 I 0.44669607281337 0.41666666666667 0.31324705316493 126.904 > 97 100 I 0.94669607281337 0.41666666666667 0.31324705316493 126.904 > 97 101 I 0.44669607281337 0.75000000000000 0.31324705316493 126.904 > 97 102 I 0.94669607281337 0.75000000000000 0.31324705316493 126.904 > 97 103 I 0.44669607281337 0.08333333333333 0.81324705316493 126.904 > 97 104 I 0.94669607281337 0.08333333333333 0.81324705316493 126.904 > 97 105 I 0.44669607281337 0.41666666666667 0.81324705316493 126.904 > 97 106 I 0.94669607281337 0.41666666666667 0.81324705316493 126.904 > 97 107 I 0.44669607281337 0.75000000000000 0.81324705316493 126.904 > 97 108 I 0.94669607281337 0.75000000000000 0.81324705316493 126.904 > 97 109 I 0.05330392718663 0.25000000000000 0.18675294683507 126.904 > 109 110 I 0.55330392718663 0.25000000000000 0.18675294683507 126.904 > 109 111 I 0.05330392718663 0.58333333333333 0.18675294683507 126.904 > 109 112 I 0.55330392718663 0.58333333333333 0.18675294683507 126.904 > 109 113 I 0.05330392718663 0.91666666666667 0.18675294683507 126.904 > 109 114 I 0.55330392718663 0.91666666666667 0.18675294683507 126.904 > 109 115 I 0.05330392718663 0.25000000000000 0.68675294683507 126.904 > 109 116 I 0.55330392718663 0.25000000000000 0.68675294683507 126.904 > 109 117 I 0.05330392718663 0.58333333333333 0.68675294683507 126.904 > 109 118 I 0.55330392718663 0.58333333333333 0.68675294683507 126.904 > 109 119 I 0.05330392718663 0.91666666666667 0.68675294683507 126.904 > 109 120 I 0.55330392718663 0.91666666666667 0.68675294683507 126.904 > 109 121 I 0.31002307493675 0.25000000000000 0.31048989398241 126.904 > 121 122 I 0.81002307493675 0.25000000000000 0.31048989398241 126.904 > 121 123 I 0.31002307493675 0.58333333333333 0.31048989398241 126.904 > 121 124 I 0.81002307493675 0.58333333333333 0.31048989398241 126.904 > 121 125 I 0.31002307493675 0.91666666666667 0.31048989398241 126.904 > 121 126 I 0.81002307493675 0.91666666666667 0.31048989398241 126.904 > 121 127 I 0.31002307493675 0.25000000000000 0.81048989398241 126.904 > 121 128 I 0.81002307493675 0.25000000000000 0.81048989398241 126.904 > 121 129 I 0.31002307493675 0.58333333333333 0.81048989398241 126.904 > 121 130 I 0.81002307493675 0.58333333333333 0.81048989398241 126.904 > 121 131 I 0.31002307493675 0.91666666666667 0.81048989398241 126.904 > 121 132 I 0.81002307493675 0.91666666666667 0.81048989398241 126.904 > 121 133 I 0.30330392718663 0.25000000000000 0.06324705316493 126.904 > 133 134 I 0.80330392718663 0.25000000000000 0.06324705316493 126.904 > 133 135 I 0.30330392718663 0.58333333333333 0.06324705316493 126.904 > 133 136 I 0.80330392718663 0.58333333333333 0.06324705316493 126.904 > 133 137 I 0.30330392718663 0.91666666666667 0.06324705316493 126.904 > 133 138 I 0.80330392718663 0.91666666666667 0.06324705316493 126.904 > 133 139 I 0.30330392718663 0.25000000000000 0.56324705316493 126.904 > 133 140 I 0.80330392718663 0.25000000000000 0.56324705316493 126.904 > 133 141 I 0.30330392718663 0.58333333333333 0.56324705316493 126.904 > 133 142 I 0.80330392718663 0.58333333333333 0.56324705316493 126.904 > 133 143 I 0.30330392718663 0.91666666666667 0.56324705316493 126.904 > 133 144 I 0.80330392718663 0.91666666666667 0.56324705316493 126.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9592972 0.0000000 0.0000000 0.0000000 3.8753353 0.0000000 0.0000000 0.0000000 4.1839081 -------------------------- Born effective charges -------------------------- 1 Sr 2.3643860 0.0000000 0.2334921 0.0000000 2.3914918 0.0000000 0.0224486 0.0000000 2.5600899 2 Sr 2.3643860 0.0000000 -0.2334921 0.0000000 2.3914918 0.0000000 -0.0224486 0.0000000 2.5600899 3 Sr 2.3643860 0.0000000 -0.2334921 0.0000000 2.3914918 0.0000000 -0.0224486 0.0000000 2.5600899 4 Sr 2.3643860 0.0000000 0.2334921 0.0000000 2.3914918 0.0000000 0.0224486 0.0000000 2.5600899 5 I -1.4383335 0.0000000 -0.1399371 0.0000000 -1.1113944 0.0000000 -0.1603072 0.0000000 -1.1756492 6 I -0.9260525 0.0000000 0.2827377 0.0000000 -1.2800974 0.0000000 0.2687784 0.0000000 -1.3844407 7 I -0.9260525 0.0000000 -0.2827377 0.0000000 -1.2800974 0.0000000 -0.2687784 0.0000000 -1.3844407 8 I -0.9260525 0.0000000 -0.2827377 0.0000000 -1.2800974 0.0000000 -0.2687784 0.0000000 -1.3844407 9 I -1.4383335 0.0000000 0.1399371 0.0000000 -1.1113944 0.0000000 0.1603072 0.0000000 -1.1756492 10 I -1.4383335 0.0000000 0.1399371 0.0000000 -1.1113944 0.0000000 0.1603072 0.0000000 -1.1756492 11 I -0.9260525 0.0000000 0.2827377 0.0000000 -1.2800974 0.0000000 0.2687784 0.0000000 -1.3844407 12 I -1.4383335 0.0000000 -0.1399371 0.0000000 -1.1113944 0.0000000 -0.1603072 0.0000000 -1.1756492 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 4 10 6 ] 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: 0.52, Number of G-points: 293, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 0.860 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 12.302 0.000 0.000) 12.302 0.309 ( 14.717 0.000 0.000) 14.717 0.495 ( 23.389 0.000 0.000) 23.389 0.744 ( -9.692 0.000 0.000) 9.692 0.826 ( -9.388 0.000 0.000) 9.388 1.186 ( 3.482 0.000 0.000) 3.482 1.200 ( -7.601 0.000 0.000) 7.601 1.253 ( 3.624 0.000 0.000) 3.624 1.286 ( -1.263 0.000 0.000) 1.263 1.531 ( -10.761 0.000 0.000) 10.761 1.624 ( -0.987 0.000 0.000) 0.987 1.727 ( -4.048 0.000 0.000) 4.048 1.779 ( 0.644 0.000 0.000) 0.644 1.806 ( -0.419 0.000 0.000) 0.419 1.968 ( -0.248 0.000 0.000) 0.248 2.066 ( -0.711 0.000 0.000) 0.711 2.069 ( 0.434 0.000 0.000) 0.434 2.086 ( -0.204 0.000 0.000) 0.204 2.207 ( 2.276 0.000 0.000) 2.276 2.402 ( -5.097 0.000 0.000) 5.097 2.403 ( -0.200 0.000 0.000) 0.200 2.472 ( -3.178 0.000 0.000) 3.178 2.725 ( 0.939 0.000 0.000) 0.939 2.733 ( 0.146 0.000 0.000) 0.146 3.174 ( -1.686 0.000 0.000) 1.686 3.200 ( -1.450 0.000 0.000) 1.450 3.218 ( 0.176 0.000 0.000) 0.176 3.241 ( -0.872 0.000 0.000) 0.872 3.270 ( 0.421 0.000 0.000) 0.421 3.282 ( -0.197 0.000 0.000) 0.197 3.498 ( -0.739 0.000 0.000) 0.739 3.514 ( -2.370 0.000 0.000) 2.370 3.868 ( -1.047 0.000 0.000) 1.047 3.901 ( -2.636 0.000 0.000) 2.636 3.987 ( 6.046 0.000 0.000) 6.046 4.349 ( -8.609 0.000 0.000) 8.609 ======================= Grid point 2 (3/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -12.618 0.000 0.000) 12.618 0.502 ( 12.618 0.000 0.000) 12.618 0.594 ( -12.883 0.000 0.000) 12.883 0.594 ( 12.883 0.000 0.000) 12.883 0.933 ( -17.945 0.000 0.000) 17.945 0.933 ( 17.945 0.000 0.000) 17.945 1.247 ( -2.453 0.000 0.000) 2.453 1.247 ( 2.453 0.000 0.000) 2.453 1.343 ( -6.162 0.000 0.000) 6.162 1.343 ( 6.162 0.000 0.000) 6.162 1.652 ( -3.374 0.000 0.000) 3.374 1.652 ( 3.374 0.000 0.000) 3.374 1.794 ( -0.711 0.000 0.000) 0.711 1.794 ( 0.711 0.000 0.000) 0.711 2.003 ( -3.857 0.000 0.000) 3.857 2.003 ( 3.857 0.000 0.000) 3.857 2.079 ( -0.438 0.000 0.000) 0.438 2.079 ( 0.438 0.000 0.000) 0.438 2.287 ( -5.362 0.000 0.000) 5.362 2.287 ( 5.362 0.000 0.000) 5.362 2.413 ( -1.656 0.000 0.000) 1.656 2.413 ( 1.656 0.000 0.000) 1.656 2.735 ( -0.057 0.000 0.000) 0.057 2.735 ( 0.057 0.000 0.000) 0.057 3.169 ( -1.139 0.000 0.000) 1.139 3.169 ( 1.139 0.000 0.000) 1.139 3.226 ( -0.582 0.000 0.000) 0.582 3.226 ( 0.582 0.000 0.000) 0.582 3.277 ( -0.277 0.000 0.000) 0.277 3.277 ( 0.277 0.000 0.000) 0.277 3.488 ( -0.100 0.000 0.000) 0.100 3.488 ( 0.100 0.000 0.000) 0.100 3.860 ( -0.745 0.000 0.000) 0.745 3.860 ( 0.745 0.000 0.000) 0.745 4.150 ( -9.534 0.000 0.000) 9.534 4.150 ( 9.534 0.000 0.000) 9.534 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( 0.000 12.056 0.000) 12.056 0.339 ( 0.000 16.046 0.000) 16.046 0.435 ( 0.000 20.626 0.000) 20.626 0.873 ( 0.000 1.326 0.000) 1.326 0.997 ( 0.000 4.991 0.000) 4.991 1.128 ( 0.000 0.003 0.000) 0.003 1.211 ( 0.000 2.236 0.000) 2.236 1.340 ( 0.000 5.787 0.000) 5.787 1.377 ( 0.000 6.931 0.000) 6.931 1.638 ( 0.000 -1.147 0.000) 1.147 1.645 ( 0.000 -0.110 0.000) 0.110 1.751 ( 0.000 -1.025 0.000) 1.025 1.810 ( 0.000 0.092 0.000) 0.092 1.837 ( 0.000 2.075 0.000) 2.075 1.946 ( 0.000 -2.571 0.000) 2.571 2.030 ( 0.000 -1.549 0.000) 1.549 2.083 ( 0.000 0.330 0.000) 0.330 2.109 ( 0.000 1.124 0.000) 1.124 2.176 ( 0.000 -0.912 0.000) 0.912 2.398 ( 0.000 -0.845 0.000) 0.845 2.416 ( 0.000 -4.198 0.000) 4.198 2.459 ( 0.000 -3.064 0.000) 3.064 2.697 ( 0.000 -2.074 0.000) 2.074 2.703 ( 0.000 -0.517 0.000) 0.517 3.139 ( 0.000 -3.321 0.000) 3.321 3.190 ( 0.000 -2.212 0.000) 2.212 3.213 ( 0.000 -0.333 0.000) 0.333 3.230 ( 0.000 0.947 0.000) 0.947 3.299 ( 0.000 3.271 0.000) 3.271 3.404 ( 0.000 6.215 0.000) 6.215 3.492 ( 0.000 -1.473 0.000) 1.473 3.571 ( 0.000 3.205 0.000) 3.205 3.873 ( 0.000 -6.664 0.000) 6.664 3.907 ( 0.000 0.100 0.000) 0.100 4.016 ( 0.000 -6.491 0.000) 6.491 4.298 ( 0.000 -1.630 0.000) 1.630 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 8.706 7.876 0.000) 11.740 0.346 ( 8.435 8.431 0.000) 11.926 0.711 ( 15.562 14.048 0.000) 20.964 0.771 ( -7.622 2.899 0.000) 8.155 0.847 ( -11.108 2.040 0.000) 11.294 1.188 ( 1.003 2.432 0.000) 2.631 1.256 ( 3.244 0.698 0.000) 3.319 1.309 ( -1.982 7.412 0.000) 7.673 1.366 ( -1.333 6.924 0.000) 7.051 1.536 ( -9.740 0.267 0.000) 9.743 1.618 ( -0.560 0.402 0.000) 0.689 1.728 ( -2.968 0.153 0.000) 2.972 1.789 ( -1.252 0.938 0.000) 1.565 1.805 ( -0.646 -0.036 0.000) 0.647 1.946 ( 0.487 -1.650 0.000) 1.720 2.035 ( -0.628 -2.160 0.000) 2.249 2.075 ( -0.217 0.239 0.000) 0.323 2.096 ( -1.300 0.259 0.000) 1.326 2.200 ( 2.218 -0.607 0.000) 2.300 2.370 ( -4.274 -2.728 0.000) 5.070 2.382 ( -0.530 -1.435 0.000) 1.530 2.430 ( -2.190 -3.242 0.000) 3.913 2.712 ( 0.806 -1.931 0.000) 2.092 2.716 ( 0.778 -0.726 0.000) 1.064 3.138 ( 0.130 -2.401 0.000) 2.405 3.189 ( -0.267 -2.211 0.000) 2.227 3.194 ( -1.167 -1.501 0.000) 1.901 3.226 ( -0.488 0.449 0.000) 0.663 3.300 ( 0.286 3.446 0.000) 3.458 3.377 ( -2.780 6.638 0.000) 7.196 3.485 ( -0.545 -1.371 0.000) 1.475 3.509 ( -3.371 -0.024 0.000) 3.371 3.851 ( -1.634 -5.452 0.000) 5.692 3.893 ( -5.191 -1.779 0.000) 5.487 3.995 ( 7.156 1.572 0.000) 7.327 4.312 ( -4.010 -2.513 0.000) 4.732 ======================= Grid point 7 (6/72) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -10.518 4.660 0.000) 11.504 0.552 ( 10.518 4.660 0.000) 11.504 0.586 ( -13.329 0.994 0.000) 13.366 0.586 ( 13.329 0.994 0.000) 13.366 1.044 ( -13.752 8.865 0.000) 16.362 1.044 ( 13.752 8.865 0.000) 16.362 1.324 ( -1.633 6.469 0.000) 6.672 1.324 ( 1.633 6.469 0.000) 6.672 1.347 ( -5.891 0.695 0.000) 5.932 1.347 ( 5.891 0.695 0.000) 5.932 1.656 ( -3.509 0.712 0.000) 3.580 1.656 ( 3.509 0.712 0.000) 3.580 1.790 ( -0.653 -0.447 0.000) 0.791 1.790 ( 0.653 -0.447 0.000) 0.791 1.985 ( -3.274 -1.149 0.000) 3.469 1.985 ( 3.274 -1.149 0.000) 3.469 2.077 ( -0.377 -0.274 0.000) 0.466 2.077 ( 0.377 -0.274 0.000) 0.466 2.271 ( -4.605 -1.245 0.000) 4.771 2.271 ( 4.605 -1.245 0.000) 4.771 2.390 ( -1.289 -2.136 0.000) 2.495 2.390 ( 1.289 -2.136 0.000) 2.495 2.722 ( -0.158 -1.136 0.000) 1.147 2.722 ( 0.158 -1.136 0.000) 1.147 3.154 ( -1.540 -1.310 0.000) 2.022 3.154 ( 1.540 -1.310 0.000) 2.022 3.208 ( -1.123 -1.613 0.000) 1.965 3.208 ( 1.123 -1.613 0.000) 1.965 3.319 ( -1.903 4.407 0.000) 4.801 3.319 ( 1.903 4.407 0.000) 4.801 3.478 ( -0.139 -1.067 0.000) 1.076 3.478 ( 0.139 -1.067 0.000) 1.076 3.836 ( -0.735 -3.404 0.000) 3.483 3.836 ( 0.735 -3.404 0.000) 3.483 4.164 ( -8.750 1.415 0.000) 8.864 4.164 ( 8.750 1.415 0.000) 8.864 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.000 12.030 0.000) 12.030 0.649 ( 0.000 13.995 0.000) 13.995 0.827 ( 0.000 16.516 0.000) 16.516 0.921 ( 0.000 4.131 0.000) 4.131 1.123 ( 0.000 6.817 0.000) 6.817 1.139 ( 0.000 1.068 0.000) 1.068 1.274 ( 0.000 3.691 0.000) 3.691 1.462 ( 0.000 5.136 0.000) 5.136 1.535 ( 0.000 7.132 0.000) 7.132 1.606 ( 0.000 -1.941 0.000) 1.941 1.641 ( 0.000 -0.326 0.000) 0.326 1.742 ( 0.000 0.131 0.000) 0.131 1.822 ( 0.000 1.373 0.000) 1.373 1.875 ( 0.000 1.486 0.000) 1.486 1.895 ( 0.000 -1.913 0.000) 1.913 1.985 ( 0.000 -2.699 0.000) 2.699 2.071 ( 0.000 -1.629 0.000) 1.629 2.113 ( 0.000 -0.822 0.000) 0.822 2.145 ( 0.000 -2.095 0.000) 2.095 2.303 ( 0.000 -6.450 0.000) 6.450 2.374 ( 0.000 -1.525 0.000) 1.525 2.447 ( 0.000 2.301 0.000) 2.301 2.636 ( 0.000 -3.819 0.000) 3.819 2.693 ( 0.000 -0.395 0.000) 0.395 3.072 ( 0.000 -3.293 0.000) 3.293 3.139 ( 0.000 -2.495 0.000) 2.495 3.202 ( 0.000 -0.820 0.000) 0.820 3.237 ( 0.000 -0.610 0.000) 0.610 3.388 ( 0.000 5.343 0.000) 5.343 3.449 ( 0.000 -0.442 0.000) 0.442 3.452 ( 0.000 -2.284 0.000) 2.284 3.692 ( 0.000 -10.125 0.000) 10.125 3.715 ( 0.000 8.891 0.000) 8.891 3.838 ( 0.000 -10.238 0.000) 10.238 3.923 ( 0.000 1.605 0.000) 1.605 4.247 ( 0.000 -3.408 0.000) 3.408 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 4.874 10.635 0.000) 11.699 0.573 ( -1.199 13.809 0.000) 13.861 0.839 ( -6.546 4.774 0.000) 8.102 0.909 ( -11.928 3.997 0.000) 12.580 1.006 ( 11.787 13.030 0.000) 17.571 1.269 ( 3.294 4.935 0.000) 5.933 1.283 ( 1.186 1.855 0.000) 2.202 1.451 ( -0.584 4.865 0.000) 4.900 1.523 ( -1.158 7.185 0.000) 7.278 1.542 ( -6.159 0.914 0.000) 6.226 1.653 ( 1.401 3.122 0.000) 3.422 1.734 ( -0.794 0.267 0.000) 0.838 1.811 ( -1.361 0.895 0.000) 1.629 1.820 ( -4.126 2.215 0.000) 4.683 1.911 ( 1.949 -1.659 0.000) 2.560 1.996 ( 0.437 -1.461 0.000) 1.525 2.067 ( -0.041 -1.178 0.000) 1.179 2.091 ( -1.829 -0.825 0.000) 2.006 2.178 ( 2.572 -1.684 0.000) 3.075 2.290 ( -1.319 -5.185 0.000) 5.350 2.350 ( -1.563 -1.730 0.000) 2.331 2.389 ( -4.235 -0.125 0.000) 4.237 2.655 ( 1.630 -3.599 0.000) 3.950 2.702 ( 0.294 -0.590 0.000) 0.659 3.086 ( 1.255 -2.650 0.000) 2.932 3.143 ( 0.714 -1.799 0.000) 1.936 3.175 ( -2.335 -0.960 0.000) 2.525 3.224 ( -1.445 -0.797 0.000) 1.651 3.397 ( 1.028 5.787 0.000) 5.878 3.444 ( -0.407 -0.431 0.000) 0.592 3.447 ( -0.315 -2.189 0.000) 2.212 3.576 ( -8.206 5.839 0.000) 10.072 3.698 ( -0.022 -7.789 0.000) 7.789 3.778 ( -4.078 -8.252 0.000) 9.205 4.046 ( 7.965 2.768 0.000) 8.432 4.258 ( -0.617 -3.013 0.000) 3.076 ======================= Grid point 12 (9/72) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -5.296 6.597 0.000) 8.460 0.668 ( 5.296 6.597 0.000) 8.460 0.686 ( -3.306 8.404 0.000) 9.031 0.686 ( 3.306 8.404 0.000) 9.031 1.233 ( -7.552 8.732 0.000) 11.545 1.233 ( 7.552 8.732 0.000) 11.545 1.354 ( -7.067 0.556 0.000) 7.089 1.354 ( 7.067 0.556 0.000) 7.089 1.491 ( -1.758 8.127 0.000) 8.315 1.491 ( 1.758 8.127 0.000) 8.315 1.697 ( -2.605 3.387 0.000) 4.273 1.697 ( 2.605 3.387 0.000) 4.273 1.780 ( -0.736 -0.165 0.000) 0.754 1.780 ( 0.736 -0.165 0.000) 0.754 1.970 ( -3.054 -0.429 0.000) 3.083 1.970 ( 3.054 -0.429 0.000) 3.083 2.067 ( -0.134 -0.701 0.000) 0.714 2.067 ( 0.134 -0.701 0.000) 0.714 2.240 ( -3.289 -1.932 0.000) 3.814 2.240 ( 3.289 -1.932 0.000) 3.814 2.336 ( -0.521 -2.866 0.000) 2.913 2.336 ( 0.521 -2.866 0.000) 2.913 2.690 ( -1.410 -2.051 0.000) 2.488 2.690 ( 1.410 -2.051 0.000) 2.488 3.122 ( -2.329 -1.599 0.000) 2.825 3.122 ( 2.329 -1.599 0.000) 2.825 3.179 ( -2.545 -1.092 0.000) 2.769 3.179 ( 2.545 -1.092 0.000) 2.769 3.433 ( -1.434 3.430 0.000) 3.718 3.433 ( 1.434 3.430 0.000) 3.718 3.454 ( -2.526 1.558 0.000) 2.968 3.454 ( 2.526 1.558 0.000) 2.968 3.714 ( -1.872 -7.579 0.000) 7.807 3.714 ( 1.872 -7.579 0.000) 7.807 4.191 ( -5.670 0.669 0.000) 5.709 4.191 ( 5.670 0.669 0.000) 5.709 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 12.271 0.000) 12.271 0.906 ( 0.000 11.022 0.000) 11.022 0.991 ( 0.000 5.390 0.000) 5.390 1.142 ( 0.000 10.815 0.000) 10.815 1.172 ( 0.000 2.087 0.000) 2.087 1.258 ( 0.000 5.814 0.000) 5.814 1.349 ( 0.000 3.139 0.000) 3.139 1.522 ( 0.000 0.163 0.000) 0.163 1.564 ( 0.000 -1.749 0.000) 1.749 1.628 ( 0.000 2.043 0.000) 2.043 1.636 ( 0.000 0.181 0.000) 0.181 1.751 ( 0.000 0.578 0.000) 0.578 1.870 ( 0.000 2.356 0.000) 2.356 1.887 ( 0.000 1.484 0.000) 1.484 1.892 ( 0.000 0.008 0.000) 0.008 1.942 ( 0.000 -1.022 0.000) 1.022 2.015 ( 0.000 -3.632 0.000) 3.632 2.078 ( 0.000 -2.564 0.000) 2.564 2.097 ( 0.000 -1.990 0.000) 1.990 2.166 ( 0.000 -6.586 0.000) 6.586 2.337 ( 0.000 -1.946 0.000) 1.946 2.528 ( 0.000 4.767 0.000) 4.767 2.541 ( 0.000 -5.459 0.000) 5.459 2.689 ( 0.000 0.026 0.000) 0.026 3.007 ( 0.000 -2.785 0.000) 2.785 3.099 ( 0.000 -1.203 0.000) 1.203 3.180 ( 0.000 -1.273 0.000) 1.273 3.191 ( 0.000 -4.187 0.000) 4.187 3.404 ( 0.000 -2.272 0.000) 2.272 3.430 ( 0.000 -1.112 0.000) 1.112 3.502 ( 0.000 -7.275 0.000) 7.275 3.505 ( 0.000 4.518 0.000) 4.518 3.637 ( 0.000 -7.141 0.000) 7.141 3.879 ( 0.000 6.708 0.000) 6.708 3.969 ( 0.000 2.559 0.000) 2.559 4.157 ( 0.000 -5.333 0.000) 5.333 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.25 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 2.845 11.494 0.000) 11.841 0.839 ( -3.015 11.382 0.000) 11.774 0.969 ( -3.444 8.286 0.000) 8.973 1.008 ( -8.990 5.643 0.000) 10.614 1.221 ( 6.877 6.938 0.000) 9.769 1.330 ( 0.183 2.991 0.000) 2.997 1.374 ( 3.795 4.869 0.000) 6.173 1.466 ( -3.275 -2.090 0.000) 3.885 1.594 ( 1.681 2.732 0.000) 3.207 1.626 ( 0.521 3.134 0.000) 3.177 1.733 ( 4.917 3.327 0.000) 5.937 1.737 ( -0.802 0.247 0.000) 0.839 1.844 ( -2.259 1.921 0.000) 2.965 1.864 ( -2.178 1.244 0.000) 2.508 1.890 ( 0.816 0.073 0.000) 0.819 1.977 ( 1.896 -0.259 0.000) 1.914 2.029 ( 1.741 -2.143 0.000) 2.761 2.059 ( -1.579 -2.285 0.000) 2.777 2.131 ( 2.624 -2.631 0.000) 3.716 2.174 ( 0.922 -5.786 0.000) 5.859 2.311 ( -2.161 -2.065 0.000) 2.989 2.418 ( -8.218 2.807 0.000) 8.684 2.565 ( 2.401 -5.205 0.000) 5.732 2.688 ( -1.207 -1.029 0.000) 1.586 3.037 ( 2.523 -1.856 0.000) 3.133 3.116 ( 1.548 -0.744 0.000) 1.718 3.155 ( -2.165 -0.900 0.000) 2.344 3.187 ( -0.622 -2.962 0.000) 3.027 3.403 ( 0.031 -2.013 0.000) 2.013 3.423 ( -0.627 -1.183 0.000) 1.339 3.507 ( 0.432 -6.682 0.000) 6.696 3.515 ( 0.780 2.872 0.000) 2.976 3.618 ( -1.095 -3.701 0.000) 3.859 3.749 ( -7.188 7.401 0.000) 10.317 4.089 ( 6.264 1.085 0.000) 6.358 4.180 ( 1.372 -4.753 0.000) 4.947 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -0.008 8.676 0.000) 8.676 0.829 ( 0.008 8.676 0.000) 8.676 0.894 ( -0.849 11.469 0.000) 11.500 0.894 ( 0.849 11.469 0.000) 11.500 1.354 ( -3.843 0.177 0.000) 3.847 1.354 ( 3.843 0.177 0.000) 3.847 1.389 ( -5.480 5.226 0.000) 7.572 1.389 ( 5.480 5.226 0.000) 7.572 1.629 ( -0.866 5.203 0.000) 5.274 1.629 ( 0.866 5.203 0.000) 5.274 1.750 ( -2.294 0.509 0.000) 2.350 1.750 ( 2.294 0.509 0.000) 2.350 1.818 ( -1.504 4.093 0.000) 4.360 1.818 ( 1.504 4.093 0.000) 4.360 1.957 ( -3.898 -1.083 0.000) 4.045 1.957 ( 3.898 -1.083 0.000) 4.045 2.049 ( -0.279 -0.980 0.000) 1.019 2.049 ( 0.279 -0.980 0.000) 1.019 2.185 ( -1.354 -3.510 0.000) 3.762 2.185 ( 1.354 -3.510 0.000) 3.762 2.289 ( -2.122 -1.114 0.000) 2.396 2.289 ( 2.122 -1.114 0.000) 2.396 2.633 ( -3.664 -3.640 0.000) 5.165 2.633 ( 3.664 -3.640 0.000) 5.165 3.096 ( -3.025 -0.796 0.000) 3.128 3.096 ( 3.025 -0.796 0.000) 3.128 3.159 ( -1.957 -0.998 0.000) 2.197 3.159 ( 1.957 -0.998 0.000) 2.197 3.409 ( -0.586 -1.502 0.000) 1.612 3.409 ( 0.586 -1.502 0.000) 1.612 3.519 ( -0.540 -4.160 0.000) 4.195 3.519 ( 0.540 -4.160 0.000) 4.195 3.636 ( -3.424 5.455 0.000) 6.441 3.636 ( 3.424 5.455 0.000) 6.441 4.178 ( -2.124 -2.115 0.000) 2.998 4.178 ( 2.124 -2.115 0.000) 2.998 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.000 12.264 0.000) 12.264 1.098 ( 0.000 7.656 0.000) 7.656 1.122 ( 0.000 7.295 0.000) 7.295 1.220 ( 0.000 2.388 0.000) 2.388 1.264 ( 0.000 1.288 0.000) 1.288 1.334 ( 0.000 1.079 0.000) 1.079 1.373 ( 0.000 -1.511 0.000) 1.511 1.459 ( 0.000 -6.082 0.000) 6.082 1.566 ( 0.000 2.758 0.000) 2.758 1.659 ( 0.000 1.812 0.000) 1.812 1.660 ( 0.000 1.949 0.000) 1.949 1.751 ( 0.000 -1.578 0.000) 1.578 1.862 ( 0.000 -2.826 0.000) 2.826 1.879 ( 0.000 -0.352 0.000) 0.352 1.899 ( 0.000 -3.639 0.000) 3.639 1.944 ( 0.000 0.762 0.000) 0.762 1.995 ( 0.000 5.030 0.000) 5.030 2.011 ( 0.000 -3.531 0.000) 3.531 2.053 ( 0.000 -4.054 0.000) 4.054 2.098 ( 0.000 1.676 0.000) 1.676 2.298 ( 0.000 -1.646 0.000) 1.646 2.415 ( 0.000 -6.697 0.000) 6.697 2.619 ( 0.000 3.750 0.000) 3.750 2.690 ( 0.000 -0.142 0.000) 0.142 2.969 ( 0.000 -0.651 0.000) 0.651 3.079 ( 0.000 -5.702 0.000) 5.702 3.093 ( 0.000 0.602 0.000) 0.602 3.151 ( 0.000 -1.568 0.000) 1.568 3.366 ( 0.000 -1.195 0.000) 1.195 3.409 ( 0.000 -0.855 0.000) 0.855 3.413 ( 0.000 -1.959 0.000) 1.959 3.438 ( 0.000 -5.487 0.000) 5.487 3.699 ( 0.000 7.921 0.000) 7.921 3.984 ( 0.000 3.549 0.000) 3.549 4.015 ( 0.000 1.641 0.000) 1.641 4.029 ( 0.000 -7.138 0.000) 7.138 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.967 11.385 0.000) 11.426 1.035 ( -2.295 8.284 0.000) 8.596 1.138 ( -3.609 6.723 0.000) 7.630 1.166 ( 0.110 9.602 0.000) 9.603 1.270 ( 1.373 -0.897 0.000) 1.639 1.395 ( -2.062 -4.593 0.000) 5.034 1.397 ( 2.674 1.723 0.000) 3.181 1.432 ( 2.575 -0.769 0.000) 2.688 1.632 ( 4.882 2.004 0.000) 5.278 1.678 ( 1.662 2.298 0.000) 2.836 1.742 ( -0.716 -0.317 0.000) 0.784 1.748 ( 5.322 -1.098 0.000) 5.434 1.860 ( -0.315 -1.375 0.000) 1.410 1.873 ( -0.081 0.770 0.000) 0.774 1.887 ( -0.337 -1.725 0.000) 1.758 1.983 ( 0.975 0.438 0.000) 1.069 1.998 ( 0.044 -3.543 0.000) 3.543 2.022 ( 2.009 2.752 0.000) 3.407 2.064 ( 1.388 -4.504 0.000) 4.713 2.105 ( 0.755 0.373 0.000) 0.842 2.275 ( -1.368 -0.814 0.000) 1.592 2.445 ( 3.054 -6.399 0.000) 7.090 2.495 ( -9.370 4.339 0.000) 10.325 2.652 ( -4.236 -2.591 0.000) 4.966 3.018 ( 3.788 0.179 0.000) 3.792 3.110 ( 2.092 -3.947 0.000) 4.467 3.112 ( 1.374 0.225 0.000) 1.392 3.138 ( -1.239 -0.818 0.000) 1.484 3.371 ( 0.543 -0.890 0.000) 1.043 3.403 ( -0.591 -0.721 0.000) 0.932 3.417 ( 0.372 -2.235 0.000) 2.265 3.436 ( -0.314 -4.715 0.000) 4.725 3.726 ( 2.516 8.430 0.000) 8.798 3.896 ( -5.019 6.633 0.000) 8.318 4.060 ( 2.542 -6.879 0.000) 7.334 4.082 ( 2.730 -1.861 0.000) 3.305 ======================= Grid point 22 (15/72) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -0.051 9.132 0.000) 9.132 1.014 ( 0.051 9.132 0.000) 9.132 1.133 ( -2.189 10.986 0.000) 11.202 1.133 ( 2.189 10.986 0.000) 11.202 1.324 ( -3.509 -2.786 0.000) 4.481 1.324 ( 3.509 -2.786 0.000) 4.481 1.455 ( -1.559 0.179 0.000) 1.569 1.455 ( 1.559 0.179 0.000) 1.569 1.708 ( -0.348 2.596 0.000) 2.619 1.708 ( 0.348 2.596 0.000) 2.619 1.747 ( -3.256 -0.448 0.000) 3.287 1.747 ( 3.256 -0.448 0.000) 3.287 1.875 ( -0.056 1.133 0.000) 1.134 1.875 ( 0.056 1.133 0.000) 1.134 1.926 ( -4.123 -1.730 0.000) 4.472 1.926 ( 4.123 -1.730 0.000) 4.472 2.033 ( -1.066 -0.332 0.000) 1.116 2.033 ( 1.066 -0.332 0.000) 1.116 2.106 ( -1.709 -3.733 0.000) 4.105 2.106 ( 1.709 -3.733 0.000) 4.105 2.314 ( -6.474 3.741 0.000) 7.478 2.314 ( 6.474 3.741 0.000) 7.478 2.540 ( -5.825 -5.332 0.000) 7.897 2.540 ( 5.825 -5.332 0.000) 7.897 3.092 ( -2.982 0.331 0.000) 3.000 3.092 ( 2.982 0.331 0.000) 3.000 3.134 ( -0.059 -1.404 0.000) 1.405 3.134 ( 0.059 -1.404 0.000) 1.405 3.387 ( -0.880 -0.592 0.000) 1.061 3.387 ( 0.880 -0.592 0.000) 1.061 3.426 ( -0.510 -3.221 0.000) 3.261 3.426 ( 0.510 -3.221 0.000) 3.261 3.798 ( -4.349 8.603 0.000) 9.639 3.798 ( 4.349 8.603 0.000) 9.639 4.102 ( -0.829 -5.238 0.000) 5.304 4.102 ( 0.829 -5.238 0.000) 5.304 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 0.000 -6.649 0.000) 6.649 1.215 ( 0.000 6.649 0.000) 6.649 1.217 ( 0.000 -3.345 0.000) 3.345 1.217 ( 0.000 3.345 0.000) 3.345 1.285 ( 0.000 -5.942 0.000) 5.942 1.285 ( 0.000 5.942 0.000) 5.942 1.335 ( 0.000 -1.920 0.000) 1.920 1.335 ( 0.000 1.920 0.000) 1.920 1.664 ( 0.000 -5.752 0.000) 5.752 1.664 ( 0.000 5.752 0.000) 5.752 1.691 ( 0.000 -0.040 0.000) 0.040 1.691 ( 0.000 0.040 0.000) 0.040 1.828 ( 0.000 -1.303 0.000) 1.303 1.828 ( 0.000 1.303 0.000) 1.303 1.915 ( 0.000 -3.229 0.000) 3.229 1.915 ( 0.000 3.229 0.000) 3.229 1.995 ( 0.000 -1.879 0.000) 1.879 1.995 ( 0.000 1.879 0.000) 1.879 2.104 ( 0.000 -2.804 0.000) 2.804 2.104 ( 0.000 2.804 0.000) 2.804 2.299 ( 0.000 -3.036 0.000) 3.036 2.299 ( 0.000 3.036 0.000) 3.036 2.674 ( 0.000 -1.610 0.000) 1.610 2.674 ( 0.000 1.610 0.000) 1.610 2.989 ( 0.000 -2.735 0.000) 2.735 2.989 ( 0.000 2.735 0.000) 2.735 3.117 ( 0.000 -1.559 0.000) 1.559 3.117 ( 0.000 1.559 0.000) 1.559 3.366 ( 0.000 -1.550 0.000) 1.550 3.366 ( 0.000 1.550 0.000) 1.550 3.398 ( 0.000 -0.139 0.000) 0.139 3.398 ( 0.000 0.139 0.000) 0.139 3.869 ( 0.000 -8.278 0.000) 8.278 3.869 ( 0.000 8.278 0.000) 8.278 4.026 ( 0.000 -0.634 0.000) 0.634 4.026 ( 0.000 0.634 0.000) 0.634 ======================= Grid point 27 (17/72) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -0.989 -5.729 0.000) 5.814 1.183 ( -0.989 5.729 0.000) 5.814 1.204 ( -0.992 -5.163 0.000) 5.257 1.204 ( -0.992 5.163 0.000) 5.257 1.346 ( 1.210 -4.206 0.000) 4.377 1.346 ( 1.210 4.206 0.000) 4.377 1.352 ( 3.112 -6.052 0.000) 6.805 1.352 ( 3.112 6.052 0.000) 6.805 1.699 ( 2.616 -3.625 0.000) 4.470 1.699 ( 2.616 3.625 0.000) 4.470 1.720 ( 2.191 -1.634 0.000) 2.733 1.720 ( 2.191 1.634 0.000) 2.733 1.842 ( 1.665 -1.027 0.000) 1.957 1.842 ( 1.665 1.027 0.000) 1.957 1.920 ( -0.029 -3.481 0.000) 3.481 1.920 ( -0.029 3.481 0.000) 3.481 2.002 ( 1.097 -1.633 0.000) 1.967 2.002 ( 1.097 1.633 0.000) 1.967 2.093 ( -1.335 -2.529 0.000) 2.860 2.093 ( -1.335 2.529 0.000) 2.860 2.318 ( 2.508 -5.128 0.000) 5.709 2.318 ( 2.508 5.128 0.000) 5.709 2.583 ( -7.415 -4.004 0.000) 8.427 2.583 ( -7.415 4.004 0.000) 8.427 3.044 ( 3.874 -2.308 0.000) 4.510 3.044 ( 3.874 2.308 0.000) 4.510 3.122 ( 0.137 -0.701 0.000) 0.714 3.122 ( 0.137 0.701 0.000) 0.714 3.374 ( 0.650 -1.384 0.000) 1.530 3.374 ( 0.650 1.384 0.000) 1.530 3.396 ( -0.210 -0.181 0.000) 0.277 3.396 ( -0.210 0.181 0.000) 0.277 3.902 ( 2.883 -8.421 0.000) 8.901 3.902 ( 2.883 8.421 0.000) 8.901 4.014 ( -1.367 -4.684 0.000) 4.879 4.014 ( -1.367 4.684 0.000) 4.879 ======================= Grid point 29 (18/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -0.771 -6.571 0.000) 6.616 1.184 ( 0.771 -6.571 0.000) 6.616 1.184 ( -0.771 6.571 0.000) 6.616 1.184 ( 0.771 6.571 0.000) 6.616 1.373 ( -0.743 -7.472 0.000) 7.508 1.373 ( 0.743 -7.472 0.000) 7.508 1.373 ( -0.743 7.472 0.000) 7.508 1.373 ( 0.743 7.472 0.000) 7.509 1.738 ( -0.730 -0.558 0.000) 0.919 1.738 ( 0.730 -0.558 0.000) 0.919 1.738 ( -0.730 0.558 0.000) 0.919 1.738 ( 0.730 0.558 0.000) 0.919 1.894 ( -2.499 -1.220 0.000) 2.781 1.894 ( -2.499 1.220 0.000) 2.781 1.894 ( 2.499 -1.220 0.000) 2.781 1.894 ( 2.499 1.220 0.000) 2.781 2.046 ( -2.787 -1.863 0.000) 3.352 2.046 ( 2.787 -1.863 0.000) 3.352 2.046 ( -2.787 1.863 0.000) 3.352 2.046 ( 2.787 1.863 0.000) 3.352 2.421 ( -7.303 -6.011 0.000) 9.459 2.421 ( 7.303 -6.011 0.000) 9.459 2.421 ( -7.303 6.011 0.000) 9.459 2.421 ( 7.303 6.011 0.000) 9.459 3.107 ( -1.884 -1.091 0.000) 2.178 3.107 ( 1.884 -1.091 0.000) 2.178 3.107 ( -1.884 1.091 0.000) 2.178 3.107 ( 1.884 1.091 0.000) 2.178 3.388 ( -0.595 -0.799 0.000) 0.996 3.388 ( 0.595 -0.799 0.000) 0.996 3.388 ( -0.595 0.799 0.000) 0.996 3.388 ( 0.595 0.799 0.000) 0.996 3.968 ( -3.036 -7.678 0.000) 8.256 3.968 ( 3.036 -7.678 0.000) 8.256 3.968 ( -3.036 7.678 0.000) 8.256 3.968 ( 3.036 7.678 0.000) 8.256 ======================= Grid point 55 (19/72) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 0.000 0.000 10.849) 10.849 0.237 ( 0.000 0.000 11.878) 11.878 0.537 ( 0.000 0.000 26.105) 26.105 0.949 ( 0.000 0.000 0.757) 0.757 0.966 ( 0.000 0.000 9.245) 9.245 1.071 ( 0.000 0.000 -5.922) 5.922 1.164 ( 0.000 0.000 -0.555) 0.555 1.233 ( 0.000 0.000 -5.504) 5.504 1.373 ( 0.000 0.000 7.489) 7.489 1.484 ( 0.000 0.000 -13.873) 13.873 1.623 ( 0.000 0.000 -3.431) 3.431 1.808 ( 0.000 0.000 -0.053) 0.053 1.833 ( 0.000 0.000 5.117) 5.117 1.846 ( 0.000 0.000 3.293) 3.293 2.002 ( 0.000 0.000 3.061) 3.061 2.056 ( 0.000 0.000 -0.775) 0.775 2.087 ( 0.000 0.000 -0.220) 0.220 2.187 ( 0.000 0.000 0.344) 0.344 2.191 ( 0.000 0.000 9.944) 9.944 2.380 ( 0.000 0.000 -2.561) 2.561 2.440 ( 0.000 0.000 -2.889) 2.889 2.492 ( 0.000 0.000 -1.409) 1.409 2.581 ( 0.000 0.000 -7.584) 7.584 2.741 ( 0.000 0.000 -1.803) 1.803 3.188 ( 0.000 0.000 -2.655) 2.655 3.201 ( 0.000 0.000 -3.137) 3.137 3.218 ( 0.000 0.000 0.136) 0.136 3.234 ( 0.000 0.000 -2.638) 2.638 3.253 ( 0.000 0.000 -0.362) 0.362 3.257 ( 0.000 0.000 -0.278) 0.278 3.278 ( 0.000 0.000 -0.610) 0.610 3.586 ( 0.000 0.000 6.141) 6.141 3.791 ( 0.000 0.000 -10.404) 10.404 3.918 ( 0.000 0.000 -2.173) 2.173 4.145 ( 0.000 0.000 4.708) 4.708 4.508 ( 0.000 0.000 -2.421) 2.421 ======================= Grid point 56 (20/72) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 11.045 0.000 6.429) 12.780 0.413 ( 12.107 0.000 9.994) 15.699 0.702 ( 15.120 0.000 18.951) 24.244 0.831 ( -8.940 0.000 0.369) 8.947 0.856 ( -9.175 0.000 9.235) 13.018 1.132 ( 3.514 0.000 -4.954) 6.074 1.163 ( -2.262 0.000 -1.362) 2.640 1.222 ( -1.015 0.000 -5.392) 5.486 1.350 ( -2.093 0.000 5.549) 5.930 1.438 ( -5.390 0.000 -6.995) 8.830 1.580 ( 0.546 0.000 -1.838) 1.917 1.779 ( -3.851 0.000 3.650) 5.306 1.835 ( 0.219 0.000 4.772) 4.777 1.845 ( -0.164 0.000 3.502) 3.506 2.024 ( 1.884 0.000 3.805) 4.246 2.062 ( 0.527 0.000 -0.702) 0.878 2.084 ( -0.306 0.000 -0.306) 0.432 2.145 ( -2.623 0.000 6.061) 6.604 2.223 ( 2.165 0.000 2.616) 3.396 2.364 ( -1.300 0.000 -2.321) 2.660 2.419 ( -2.440 0.000 0.197) 2.448 2.450 ( -2.555 0.000 -2.493) 3.570 2.612 ( 2.188 0.000 -7.121) 7.450 2.721 ( -2.137 0.000 -3.738) 4.305 3.148 ( -0.114 0.000 -2.216) 2.219 3.205 ( -1.200 0.000 -0.018) 1.200 3.219 ( 0.152 0.000 0.114) 0.190 3.240 ( -0.774 0.000 -0.142) 0.787 3.266 ( 0.360 0.000 -0.457) 0.582 3.276 ( -0.181 0.000 -0.592) 0.619 3.337 ( 5.624 0.000 -7.030) 9.003 3.528 ( -4.387 0.000 0.403) 4.405 3.846 ( 3.397 0.000 -2.869) 4.446 3.897 ( -0.670 0.000 0.645) 0.930 4.118 ( -0.248 0.000 6.446) 6.450 4.391 ( -8.990 0.000 1.434) 9.103 ======================= Grid point 57 (21/72) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -11.454 0.000 2.325) 11.687 0.618 ( 11.454 0.000 2.325) 11.687 0.640 ( -10.934 0.000 10.276) 15.005 0.640 ( 10.934 0.000 10.276) 15.005 1.018 ( -12.552 0.000 8.520) 15.171 1.018 ( 12.552 0.000 8.520) 15.171 1.190 ( -2.159 0.000 -5.116) 5.553 1.190 ( 2.159 0.000 -5.116) 5.553 1.335 ( -2.319 0.000 -1.333) 2.675 1.335 ( 2.319 0.000 -1.333) 2.675 1.668 ( -6.203 0.000 2.741) 6.782 1.668 ( 6.203 0.000 2.741) 6.782 1.840 ( -0.242 0.000 4.070) 4.077 1.840 ( 0.242 0.000 4.070) 4.077 2.075 ( -0.577 0.000 -0.510) 0.770 2.075 ( 0.577 0.000 -0.510) 0.770 2.078 ( -3.439 0.000 6.042) 6.952 2.078 ( 3.439 0.000 6.042) 6.952 2.295 ( -4.547 0.000 0.689) 4.599 2.295 ( 4.547 0.000 0.689) 4.599 2.406 ( -1.390 0.000 -0.672) 1.544 2.406 ( 1.390 0.000 -0.672) 1.544 2.665 ( -2.902 0.000 -6.206) 6.851 2.665 ( 2.902 0.000 -6.206) 6.851 3.171 ( -1.856 0.000 -0.172) 1.864 3.171 ( 1.856 0.000 -0.172) 1.864 3.226 ( -0.518 0.000 0.026) 0.519 3.226 ( 0.518 0.000 0.026) 0.519 3.271 ( -0.248 0.000 -0.546) 0.600 3.271 ( 0.248 0.000 -0.546) 0.600 3.436 ( -4.476 0.000 -3.689) 5.800 3.436 ( 4.476 0.000 -3.689) 5.800 3.887 ( -1.147 0.000 2.584) 2.827 3.887 ( 1.147 0.000 2.584) 2.827 4.202 ( -8.115 0.000 3.534) 8.851 4.202 ( 8.115 0.000 3.534) 8.851 ======================= Grid point 60 (22/72) ======================= q-point: ( 0.00 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.000 13.565 4.646) 14.338 0.393 ( 0.000 10.181 8.079) 12.997 0.652 ( 0.000 10.912 19.700) 22.520 0.977 ( 0.000 1.085 8.927) 8.993 1.009 ( 0.000 5.322 1.352) 5.491 1.079 ( 0.000 1.050 -4.321) 4.447 1.220 ( 0.000 4.587 -0.697) 4.640 1.313 ( 0.000 6.912 -5.122) 8.602 1.384 ( 0.000 1.309 4.662) 4.842 1.456 ( 0.000 -1.881 -12.710) 12.848 1.633 ( 0.000 1.089 -3.357) 3.529 1.782 ( 0.000 -1.756 1.749) 2.478 1.853 ( 0.000 1.479 4.167) 4.422 1.869 ( 0.000 1.917 2.881) 3.460 1.986 ( 0.000 -1.589 3.136) 3.516 2.035 ( 0.000 -1.903 -0.059) 1.904 2.114 ( 0.000 0.859 0.939) 1.273 2.181 ( 0.000 -0.657 0.638) 0.916 2.202 ( 0.000 0.857 8.648) 8.690 2.371 ( 0.000 -0.887 -2.544) 2.695 2.402 ( 0.000 -3.520 -1.827) 3.966 2.460 ( 0.000 -1.907 0.157) 1.913 2.571 ( 0.000 -0.868 -7.805) 7.853 2.729 ( 0.000 -1.136 -1.413) 1.813 3.133 ( 0.000 -3.275 -1.403) 3.563 3.168 ( 0.000 -1.712 -2.022) 2.649 3.209 ( 0.000 -0.542 -0.416) 0.684 3.227 ( 0.000 0.584 -0.171) 0.609 3.293 ( 0.000 3.249 -0.430) 3.277 3.364 ( 0.000 6.002 -2.846) 6.642 3.420 ( 0.000 5.785 -5.451) 7.949 3.598 ( 0.000 2.172 4.535) 5.028 3.796 ( 0.000 0.432 -9.684) 9.693 3.855 ( 0.000 -5.721 -1.617) 5.945 4.069 ( 0.000 -7.151 4.056) 8.221 4.349 ( 0.000 -9.406 1.091) 9.469 ======================= Grid point 61 (23/72) ======================= q-point: ( 0.25 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 7.611 6.565 7.557) 12.575 0.522 ( 7.455 6.671 10.739) 14.677 0.818 ( 11.599 9.416 11.050) 18.582 0.855 ( -8.733 3.123 2.960) 9.736 0.887 ( -7.466 2.496 8.476) 11.568 1.151 ( 1.924 2.380 -2.215) 3.778 1.231 ( 1.028 5.515 -4.323) 7.083 1.293 ( -1.618 5.720 -5.772) 8.285 1.359 ( -2.170 1.339 3.743) 4.529 1.454 ( -3.554 1.412 -5.879) 7.013 1.584 ( 0.310 1.079 -1.277) 1.701 1.766 ( -2.687 -0.994 2.904) 4.079 1.845 ( -1.267 0.369 4.224) 4.425 1.855 ( -0.419 1.346 4.624) 4.834 2.010 ( 1.956 -1.129 4.332) 4.885 2.040 ( 0.468 -1.668 0.537) 1.814 2.095 ( -1.111 0.480 0.651) 1.374 2.158 ( -2.279 0.860 5.029) 5.588 2.214 ( 1.710 -0.892 2.789) 3.391 2.350 ( -1.878 -1.276 -1.950) 2.993 2.390 ( -1.205 -2.604 0.349) 2.891 2.421 ( -2.428 -2.133 -1.083) 3.409 2.606 ( 2.434 -0.593 -6.893) 7.334 2.707 ( -2.014 -1.167 -3.373) 4.098 3.122 ( 0.244 -1.826 -1.434) 2.335 3.186 ( -0.217 -1.683 -0.560) 1.787 3.201 ( 0.146 -1.871 0.560) 1.958 3.225 ( -0.240 0.212 -0.024) 0.321 3.295 ( 0.282 3.417 -0.443) 3.457 3.353 ( -1.688 5.802 -1.927) 6.343 3.424 ( 0.902 3.982 -4.554) 6.116 3.523 ( -4.389 -0.292 0.802) 4.471 3.840 ( -0.409 -4.230 -0.131) 4.252 3.866 ( 2.631 0.184 -2.852) 3.885 4.055 ( 1.598 -5.346 4.338) 7.068 4.312 ( -4.664 -5.862 -0.588) 7.514 ======================= Grid point 62 (24/72) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -11.349 2.328 4.237) 12.336 0.621 ( 11.349 2.328 4.237) 12.336 0.700 ( -9.294 3.956 10.456) 14.538 0.700 ( 9.294 3.956 10.456) 14.538 1.086 ( -9.526 5.940 4.663) 12.156 1.086 ( 9.526 5.940 4.663) 12.156 1.256 ( -1.495 5.451 -5.538) 7.913 1.256 ( 1.495 5.451 -5.538) 7.913 1.351 ( -3.033 2.028 -0.387) 3.669 1.351 ( 3.033 2.028 -0.387) 3.669 1.671 ( -5.723 0.549 2.288) 6.187 1.671 ( 5.723 0.549 2.288) 6.187 1.840 ( -0.606 -0.050 4.555) 4.595 1.840 ( 0.606 -0.050 4.555) 4.595 2.044 ( -0.619 -1.263 3.357) 3.640 2.044 ( 0.619 -1.263 3.357) 3.640 2.100 ( -2.342 0.753 3.248) 4.075 2.100 ( 2.342 0.753 3.248) 4.075 2.279 ( -4.215 -1.415 0.653) 4.494 2.279 ( 4.215 -1.415 0.653) 4.494 2.386 ( -0.953 -1.785 -0.309) 2.047 2.386 ( 0.953 -1.785 -0.309) 2.047 2.657 ( -2.546 -0.655 -5.859) 6.422 2.657 ( 2.546 -0.655 -5.859) 6.422 3.150 ( -2.155 -1.551 -0.451) 2.693 3.150 ( 2.155 -1.551 -0.451) 2.693 3.217 ( -0.630 -1.129 0.691) 1.466 3.217 ( 0.630 -1.129 0.691) 1.466 3.312 ( -1.575 4.142 -0.630) 4.476 3.312 ( 1.575 4.142 -0.630) 4.476 3.458 ( -2.228 1.032 -1.848) 3.073 3.458 ( 2.228 1.032 -1.848) 3.073 3.857 ( -1.791 -3.383 1.942) 4.292 3.857 ( 1.791 -3.383 1.942) 4.292 4.171 ( -7.852 -2.271 0.455) 8.187 4.171 ( 7.852 -2.271 0.455) 8.187 ======================= Grid point 65 (25/72) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 9.230 6.956) 11.558 0.660 ( 0.000 13.043 1.496) 13.129 0.922 ( 0.000 13.298 9.617) 16.412 1.010 ( 0.000 2.483 7.848) 8.231 1.115 ( 0.000 2.375 -2.277) 3.290 1.143 ( 0.000 7.251 2.095) 7.548 1.316 ( 0.000 4.001 2.515) 4.726 1.399 ( 0.000 1.726 -3.452) 3.860 1.420 ( 0.000 -1.407 -11.593) 11.678 1.501 ( 0.000 8.796 -4.489) 9.875 1.668 ( 0.000 2.281 -1.727) 2.861 1.743 ( 0.000 -2.038 2.157) 2.967 1.881 ( 0.000 1.065 2.829) 3.023 1.923 ( 0.000 3.201 4.502) 5.524 1.941 ( 0.000 -2.568 3.443) 4.295 1.990 ( 0.000 -2.059 0.963) 2.273 2.106 ( 0.000 -1.461 2.702) 3.072 2.155 ( 0.000 -1.930 1.176) 2.260 2.206 ( 0.000 -0.821 7.822) 7.865 2.308 ( 0.000 -5.344 0.364) 5.356 2.347 ( 0.000 -1.362 -2.438) 2.792 2.458 ( 0.000 2.017 1.014) 2.257 2.548 ( 0.000 -1.405 -6.855) 6.997 2.701 ( 0.000 -1.439 -0.874) 1.684 3.070 ( 0.000 -3.065 -0.471) 3.101 3.127 ( 0.000 -2.025 -1.035) 2.274 3.195 ( 0.000 -0.860 -0.642) 1.073 3.226 ( 0.000 -1.001 -1.023) 1.431 3.381 ( 0.000 5.200 -0.488) 5.223 3.436 ( 0.000 0.827 -1.300) 1.541 3.451 ( 0.000 -1.260 -0.096) 1.263 3.686 ( 0.000 -9.193 -0.815) 9.229 3.702 ( 0.000 6.980 -1.072) 7.062 3.826 ( 0.000 -0.213 -5.199) 5.203 3.882 ( 0.000 -8.528 0.345) 8.535 4.202 ( 0.000 -5.533 -3.993) 6.823 ======================= Grid point 66 (26/72) ======================= q-point: ( 0.25 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 1.973 10.109 4.800) 11.363 0.684 ( 3.784 9.486 8.687) 13.408 0.922 ( -9.684 3.102 2.778) 10.541 0.946 ( -6.750 4.827 7.906) 11.462 1.052 ( 9.461 10.661 5.172) 15.163 1.223 ( 0.983 4.049 -2.247) 4.734 1.333 ( 1.949 2.608 -0.387) 3.278 1.372 ( 0.174 4.300 -5.444) 6.939 1.440 ( -2.407 2.916 -3.999) 5.504 1.515 ( 0.295 6.138 -3.769) 7.209 1.638 ( -0.024 4.052 -0.382) 4.070 1.740 ( -0.833 -1.442 1.466) 2.219 1.872 ( -2.746 2.134 4.342) 5.563 1.882 ( -1.065 1.427 4.918) 5.230 1.976 ( 2.298 -1.979 3.912) 4.950 2.016 ( 1.911 -0.742 3.113) 3.727 2.090 ( -1.062 -1.059 1.696) 2.264 2.162 ( -0.346 -0.943 1.857) 2.111 2.186 ( -0.388 -1.636 5.350) 5.608 2.307 ( -1.516 -3.508 0.830) 3.911 2.329 ( -0.322 -2.291 -1.261) 2.635 2.396 ( -3.893 -0.014 0.324) 3.906 2.586 ( 2.556 -1.455 -5.538) 6.271 2.682 ( -1.636 -1.107 -2.702) 3.347 3.081 ( 1.090 -2.186 -0.529) 2.499 3.146 ( 1.668 -1.929 0.174) 2.556 3.171 ( -2.130 -1.293 -0.297) 2.509 3.217 ( -0.942 -1.075 -0.598) 1.549 3.389 ( 0.876 5.551 -0.624) 5.654 3.436 ( -0.114 0.909 -0.941) 1.314 3.449 ( -0.049 -1.171 0.165) 1.184 3.558 ( -7.313 4.309 -1.632) 8.643 3.705 ( 0.616 -7.350 0.762) 7.415 3.806 ( -3.392 -7.880 2.160) 8.847 3.990 ( 8.114 0.677 -4.845) 9.475 4.203 ( -0.974 -4.576 -4.894) 6.771 ======================= Grid point 67 (27/72) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -8.858 6.123 4.263) 11.582 0.715 ( 8.858 6.123 4.263) 11.582 0.802 ( -7.011 6.433 9.763) 13.633 0.802 ( 7.011 6.433 9.763) 13.633 1.219 ( -3.363 6.038 -0.593) 6.937 1.219 ( 3.363 6.038 -0.593) 6.937 1.347 ( -3.709 2.995 -2.906) 5.583 1.347 ( 3.709 2.995 -2.906) 5.583 1.451 ( -4.541 7.138 -1.277) 8.556 1.451 ( 4.541 7.138 -1.277) 8.556 1.696 ( -3.456 1.735 0.423) 3.890 1.696 ( 3.456 1.735 0.423) 3.890 1.849 ( -1.164 1.473 5.971) 6.259 1.849 ( 1.164 1.473 5.971) 6.259 2.022 ( -1.743 -1.190 3.459) 4.052 2.022 ( 1.743 -1.190 3.459) 4.052 2.108 ( -3.080 0.040 4.002) 5.051 2.108 ( 3.080 0.040 4.002) 5.051 2.239 ( -3.926 -2.433 0.167) 4.622 2.239 ( 3.926 -2.433 0.167) 4.622 2.343 ( -1.300 -2.170 0.724) 2.631 2.343 ( 1.300 -2.170 0.724) 2.631 2.639 ( -2.477 -1.202 -4.796) 5.531 2.639 ( 2.477 -1.202 -4.796) 5.531 3.119 ( -2.506 -1.484 -0.378) 2.937 3.119 ( 2.506 -1.484 -0.378) 2.937 3.187 ( -1.928 -1.571 0.634) 2.567 3.187 ( 1.928 -1.571 0.634) 2.567 3.420 ( -1.772 4.950 -1.118) 5.375 3.420 ( 1.772 4.950 -1.118) 5.375 3.459 ( -1.769 0.202 0.431) 1.832 3.459 ( 1.769 0.202 0.431) 1.832 3.738 ( -2.706 -7.653 2.199) 8.409 3.738 ( 2.706 -7.653 2.199) 8.409 4.136 ( -5.541 -1.192 -5.022) 7.573 4.136 ( 5.541 -1.192 -5.022) 7.573 ======================= Grid point 70 (28/72) ======================= q-point: ( 0.00 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 9.501 3.378) 10.084 0.901 ( 0.000 10.208 -0.255) 10.211 1.054 ( 0.000 3.296 5.505) 6.417 1.163 ( 0.000 7.603 1.741) 7.800 1.173 ( 0.000 3.132 -0.102) 3.133 1.275 ( 0.000 4.537 0.989) 4.643 1.357 ( 0.000 -0.312 -0.655) 0.726 1.425 ( 0.000 3.024 -6.547) 7.212 1.435 ( 0.000 1.404 -4.683) 4.889 1.650 ( 0.000 4.327 -6.029) 7.421 1.709 ( 0.000 -0.231 4.869) 4.875 1.723 ( 0.000 2.684 2.343) 3.563 1.895 ( 0.000 0.306 2.053) 2.076 1.902 ( 0.000 -0.373 2.536) 2.563 1.964 ( 0.000 -0.350 2.607) 2.630 1.983 ( 0.000 2.041 4.530) 4.968 2.059 ( 0.000 -2.887 3.653) 4.656 2.103 ( 0.000 -2.931 2.145) 3.632 2.165 ( 0.000 -3.081 7.317) 7.939 2.196 ( 0.000 -5.100 2.449) 5.658 2.317 ( 0.000 -1.516 -1.929) 2.453 2.509 ( 0.000 -2.653 -3.134) 4.106 2.528 ( 0.000 4.241 0.101) 4.243 2.676 ( 0.000 -0.758 -1.344) 1.543 3.009 ( 0.000 -2.758 0.099) 2.759 3.094 ( 0.000 -1.001 -0.376) 1.069 3.174 ( 0.000 -1.241 -0.698) 1.423 3.177 ( 0.000 -4.035 -1.356) 4.257 3.410 ( 0.000 -2.226 0.758) 2.352 3.427 ( 0.000 -1.050 -0.231) 1.075 3.493 ( 0.000 3.456 -1.102) 3.628 3.510 ( 0.000 -5.663 0.732) 5.711 3.650 ( 0.000 -8.455 1.415) 8.573 3.839 ( 0.000 5.843 -3.834) 6.988 3.898 ( 0.000 2.975 -6.639) 7.275 4.095 ( 0.000 -5.353 -5.831) 7.916 ======================= Grid point 71 (29/72) ======================= q-point: ( 0.25 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 1.090 8.950 2.435) 9.339 0.901 ( 1.454 10.783 4.222) 11.671 0.983 ( -6.836 3.552 2.557) 8.117 1.074 ( -5.279 7.120 5.249) 10.301 1.220 ( 4.927 4.330 -0.473) 6.576 1.297 ( 0.911 3.674 -2.385) 4.474 1.386 ( -0.165 2.916 -0.877) 3.050 1.429 ( 1.816 -1.151 -1.075) 2.404 1.482 ( 2.967 3.801 -7.310) 8.757 1.649 ( 0.104 5.185 -3.398) 6.201 1.704 ( 0.337 0.524 4.113) 4.160 1.751 ( 0.406 4.262 -0.536) 4.314 1.899 ( 1.006 -0.052 2.916) 3.085 1.920 ( -0.420 1.558 4.380) 4.668 1.954 ( 0.311 0.646 4.410) 4.467 1.997 ( 0.961 -1.197 4.340) 4.603 2.058 ( 0.560 -1.745 1.468) 2.348 2.114 ( 1.582 -3.038 1.019) 3.574 2.150 ( -1.443 -2.209 6.886) 7.374 2.217 ( 1.131 -4.973 2.934) 5.884 2.293 ( -1.726 -1.478 -1.460) 2.701 2.421 ( -6.930 2.406 0.050) 7.336 2.542 ( 1.898 -3.012 -2.119) 4.143 2.662 ( -1.841 -0.975 -2.531) 3.278 3.037 ( 2.387 -1.908 0.006) 3.056 3.115 ( 1.749 -1.030 -0.119) 2.034 3.145 ( -2.126 -1.339 -0.993) 2.701 3.179 ( -0.371 -2.639 -0.740) 2.766 3.410 ( 0.061 -2.077 0.809) 2.230 3.423 ( -0.348 -1.233 0.086) 1.284 3.504 ( 1.019 2.140 -1.075) 2.603 3.518 ( 0.690 -4.443 0.956) 4.596 3.630 ( -1.487 -6.092 1.282) 6.401 3.716 ( -6.318 6.356 -2.944) 9.433 4.019 ( 6.015 1.003 -6.683) 9.047 4.112 ( 0.996 -4.708 -6.389) 7.998 ======================= Grid point 72 (30/72) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -4.948 6.879 2.587) 8.860 0.849 ( 4.948 6.879 2.587) 8.860 0.970 ( -4.648 9.596 6.216) 12.341 0.970 ( 4.648 9.596 6.216) 12.342 1.308 ( -2.607 2.216 -2.559) 4.273 1.308 ( 2.607 2.216 -2.559) 4.273 1.395 ( -3.728 1.757 -2.353) 4.745 1.395 ( 3.728 1.757 -2.353) 4.745 1.593 ( -5.651 6.284 -1.016) 8.512 1.593 ( 5.651 6.284 -1.016) 8.512 1.729 ( -1.565 1.383 -0.736) 2.215 1.729 ( 1.565 1.383 -0.736) 2.215 1.907 ( -0.606 3.469 6.023) 6.977 1.907 ( 0.606 3.469 6.023) 6.977 1.988 ( -1.969 -2.143 2.823) 4.055 1.988 ( 1.969 -2.143 2.823) 4.055 2.100 ( -2.947 -0.797 4.132) 5.138 2.100 ( 2.947 -0.797 4.132) 5.138 2.181 ( -4.048 -3.269 0.492) 5.226 2.181 ( 4.048 -3.269 0.492) 5.226 2.306 ( -3.416 -1.026 1.374) 3.822 2.306 ( 3.416 -1.026 1.374) 3.822 2.602 ( -3.553 -2.532 -3.005) 5.298 2.602 ( 3.553 -2.532 -3.005) 5.298 3.092 ( -2.769 -0.988 -0.417) 2.969 3.092 ( 2.769 -0.988 -0.417) 2.969 3.156 ( -1.803 -1.458 -0.291) 2.337 3.156 ( 1.803 -1.458 -0.291) 2.337 3.415 ( -0.372 -1.669 0.621) 1.820 3.415 ( 0.372 -1.669 0.621) 1.820 3.525 ( -0.499 -2.170 0.152) 2.232 3.525 ( 0.499 -2.170 0.152) 2.232 3.625 ( -2.007 2.263 -0.471) 3.061 3.625 ( 2.007 2.263 -0.471) 3.061 4.105 ( -2.158 -2.251 -6.900) 7.572 4.105 ( 2.158 -2.251 -6.900) 7.572 ======================= Grid point 75 (31/72) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 9.731 -0.983) 9.780 1.071 ( 0.000 6.333 -1.963) 6.630 1.138 ( 0.000 5.011 1.153) 5.142 1.225 ( 0.000 -0.532 -4.048) 4.083 1.237 ( 0.000 2.323 1.168) 2.601 1.313 ( 0.000 -3.063 -6.050) 6.781 1.333 ( 0.000 1.411 0.401) 1.467 1.412 ( 0.000 -4.434 -3.048) 5.381 1.540 ( 0.000 6.882 0.172) 6.884 1.676 ( 0.000 0.987 -0.676) 1.196 1.749 ( 0.000 1.537 3.306) 3.646 1.753 ( 0.000 0.387 5.097) 5.111 1.899 ( 0.000 0.547 1.493) 1.590 1.932 ( 0.000 1.737 0.311) 1.765 1.948 ( 0.000 -2.764 4.842) 5.575 1.964 ( 0.000 -4.119 5.717) 7.046 2.035 ( 0.000 1.563 4.410) 4.679 2.049 ( 0.000 -1.906 2.595) 3.219 2.099 ( 0.000 -1.739 6.092) 6.335 2.141 ( 0.000 0.066 2.794) 2.795 2.291 ( 0.000 -0.701 -0.493) 0.857 2.429 ( 0.000 -5.124 1.291) 5.284 2.610 ( 0.000 3.434 -0.756) 3.516 2.670 ( 0.000 -0.081 -1.919) 1.921 2.969 ( 0.000 -0.831 0.039) 0.832 3.070 ( 0.000 -5.345 -0.849) 5.412 3.091 ( 0.000 0.468 -0.234) 0.523 3.145 ( 0.000 -1.507 -0.601) 1.622 3.372 ( 0.000 -1.195 0.677) 1.374 3.407 ( 0.000 -0.793 -0.128) 0.803 3.414 ( 0.000 -2.299 0.102) 2.301 3.450 ( 0.000 -5.396 1.192) 5.526 3.673 ( 0.000 6.994 -2.311) 7.366 3.931 ( 0.000 3.046 -5.096) 5.937 3.951 ( 0.000 1.862 -6.043) 6.323 3.973 ( 0.000 -6.547 -5.258) 8.397 ======================= Grid point 76 (32/72) ======================= q-point: ( 0.25 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.091 8.828 -1.233) 8.914 1.077 ( -4.545 5.832 0.186) 7.396 1.103 ( 3.009 8.526 0.696) 9.068 1.212 ( -0.129 2.506 1.102) 2.741 1.245 ( -0.051 2.622 -1.488) 3.015 1.354 ( 2.492 -3.327 -5.081) 6.565 1.361 ( -0.448 -1.532 -1.681) 2.318 1.402 ( 1.302 -1.665 -3.035) 3.698 1.588 ( 4.696 6.163 -0.796) 7.790 1.701 ( 2.161 1.248 -0.493) 2.544 1.744 ( -0.555 2.249 2.939) 3.742 1.802 ( 2.061 -0.146 2.593) 3.316 1.895 ( 0.039 0.457 1.534) 1.601 1.933 ( -0.014 -1.035 5.174) 5.277 1.956 ( 0.888 -1.011 3.994) 4.214 1.994 ( 0.000 0.370 5.383) 5.396 2.012 ( 1.376 -3.001 0.365) 3.321 2.066 ( 1.018 -1.508 3.079) 3.576 2.101 ( 0.080 -1.428 4.813) 5.021 2.139 ( -0.432 -1.323 2.338) 2.721 2.276 ( -0.522 0.366 0.361) 0.732 2.450 ( 1.843 -4.240 0.384) 4.639 2.498 ( -8.085 3.078 0.384) 8.660 2.633 ( -4.016 -2.063 -1.800) 4.861 3.014 ( 3.533 -0.113 -0.334) 3.550 3.095 ( 1.525 -3.129 -1.257) 3.701 3.107 ( 1.286 -0.238 -0.507) 1.403 3.134 ( -1.000 -1.213 -0.450) 1.635 3.376 ( 0.412 -0.989 0.554) 1.206 3.401 ( -0.498 -0.755 -0.025) 0.904 3.420 ( 0.517 -2.682 0.253) 2.743 3.447 ( -0.415 -4.827 1.064) 4.960 3.696 ( 2.190 7.483 -2.642) 8.233 3.847 ( -4.591 6.018 -4.522) 8.817 3.998 ( 2.202 -5.942 -5.980) 8.713 4.016 ( 2.401 -1.965 -6.245) 6.973 ======================= Grid point 77 (33/72) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -2.528 7.907 -0.554) 8.320 1.000 ( 2.528 7.907 -0.554) 8.320 1.169 ( -3.100 8.845 2.640) 9.737 1.169 ( 3.100 8.845 2.640) 9.737 1.295 ( -3.765 -3.102 -2.474) 5.470 1.295 ( 3.765 -3.102 -2.474) 5.470 1.412 ( -1.377 -0.719 -4.095) 4.380 1.412 ( 1.377 -0.719 -4.095) 4.380 1.702 ( -4.384 4.221 0.867) 6.147 1.702 ( 4.384 4.221 0.867) 6.147 1.758 ( -3.509 1.338 0.159) 3.759 1.758 ( 3.509 1.338 0.159) 3.759 1.937 ( -2.984 -1.229 1.512) 3.564 1.937 ( 2.984 -1.229 1.512) 3.564 1.958 ( -1.266 -0.017 6.453) 6.576 1.958 ( 1.266 -0.017 6.453) 6.576 2.080 ( -2.007 -1.269 3.847) 4.521 2.080 ( 2.007 -1.269 3.847) 4.521 2.104 ( -3.031 -3.786 0.177) 4.853 2.104 ( 3.031 -3.786 0.177) 4.853 2.329 ( -6.207 3.537 1.454) 7.291 2.329 ( 6.207 3.537 1.454) 7.291 2.532 ( -5.064 -4.362 -0.861) 6.739 2.532 ( 5.064 -4.362 -0.861) 6.739 3.083 ( -2.711 0.157 -0.801) 2.831 3.083 ( 2.711 0.157 -0.801) 2.831 3.125 ( -0.203 -1.543 -0.844) 1.771 3.125 ( 0.203 -1.543 -0.844) 1.771 3.388 ( -0.685 -0.755 0.246) 1.048 3.388 ( 0.685 -0.755 0.246) 1.048 3.434 ( -0.771 -3.642 0.679) 3.784 3.434 ( 0.771 -3.642 0.679) 3.784 3.759 ( -3.856 7.705 -3.520) 9.307 3.759 ( 3.856 7.705 -3.520) 9.307 4.034 ( -0.718 -4.774 -6.508) 8.103 4.034 ( 0.718 -4.774 -6.508) 8.103 ======================= Grid point 80 (34/72) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.000 -2.986 -3.798) 4.831 1.151 ( 0.000 2.986 -3.798) 4.831 1.182 ( 0.000 -1.423 -3.806) 4.063 1.182 ( 0.000 1.423 -3.806) 4.063 1.277 ( 0.000 -7.012 -2.911) 7.592 1.277 ( 0.000 7.012 -2.911) 7.592 1.325 ( 0.000 -1.856 0.738) 1.998 1.325 ( 0.000 1.856 0.738) 1.998 1.663 ( 0.000 -3.809 1.012) 3.942 1.663 ( 0.000 3.809 1.012) 3.942 1.759 ( 0.000 -0.190 4.528) 4.532 1.759 ( 0.000 0.190 4.528) 4.532 1.896 ( 0.000 -0.189 5.356) 5.359 1.896 ( 0.000 0.189 5.356) 5.359 1.933 ( 0.000 -1.665 1.224) 2.066 1.933 ( 0.000 1.665 1.224) 2.066 2.028 ( 0.000 -0.051 4.412) 4.412 2.028 ( 0.000 0.051 4.412) 4.412 2.142 ( 0.000 -1.534 2.853) 3.240 2.142 ( 0.000 1.534 2.853) 3.240 2.319 ( 0.000 -4.297 2.274) 4.862 2.319 ( 0.000 4.297 2.274) 4.862 2.659 ( 0.000 -1.291 -1.426) 1.924 2.659 ( 0.000 1.291 -1.426) 1.924 2.985 ( 0.000 -2.527 -0.398) 2.558 2.985 ( 0.000 2.527 -0.398) 2.558 3.114 ( 0.000 -1.488 -0.420) 1.546 3.114 ( 0.000 1.488 -0.420) 1.546 3.374 ( 0.000 -1.555 0.631) 1.678 3.374 ( 0.000 1.555 0.631) 1.678 3.398 ( 0.000 -0.113 0.182) 0.215 3.398 ( 0.000 0.113 0.182) 0.215 3.826 ( 0.000 -7.539 -3.996) 8.533 3.826 ( 0.000 7.539 -3.996) 8.533 3.967 ( 0.000 -0.388 -5.664) 5.677 3.967 ( 0.000 0.388 -5.664) 5.677 ======================= Grid point 82 (35/72) ======================= q-point: ( 0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.225 -6.255 -3.001) 6.941 1.136 ( 0.225 6.255 -3.001) 6.941 1.206 ( -1.494 -4.703 -2.033) 5.337 1.206 ( -1.494 4.703 -2.033) 5.337 1.281 ( 3.119 -4.514 -3.063) 6.284 1.281 ( 3.119 4.514 -3.063) 6.284 1.354 ( 1.155 -3.895 -1.008) 4.186 1.354 ( 1.155 3.895 -1.008) 4.186 1.697 ( 3.002 -2.986 0.622) 4.280 1.697 ( 3.002 2.986 0.622) 4.280 1.778 ( 1.002 -1.572 3.528) 3.991 1.778 ( 1.002 1.572 3.528) 3.991 1.901 ( 0.723 -1.610 5.378) 5.660 1.901 ( 0.723 1.610 5.378) 5.660 1.949 ( 1.218 -2.758 1.432) 3.338 1.949 ( 1.218 2.758 1.432) 3.338 2.022 ( -0.070 -2.083 3.437) 4.019 2.022 ( -0.070 2.083 3.437) 4.019 2.122 ( -2.095 -1.418 2.257) 3.390 2.122 ( -2.095 1.418 2.257) 3.390 2.338 ( 2.313 -5.364 2.103) 6.209 2.338 ( 2.313 5.364 2.103) 6.209 2.575 ( -6.867 -3.561 -0.769) 7.774 2.575 ( -6.867 3.561 -0.769) 7.774 3.035 ( 3.652 -2.142 -0.813) 4.311 3.035 ( 3.652 2.142 -0.813) 4.311 3.116 ( -0.073 -0.709 -0.636) 0.955 3.116 ( -0.073 0.709 -0.636) 0.955 3.379 ( 0.441 -1.380 0.413) 1.507 3.379 ( 0.441 1.380 0.413) 1.507 3.396 ( -0.210 -0.428 0.149) 0.499 3.396 ( -0.210 0.428 0.149) 0.499 3.854 ( 2.498 -7.624 -4.425) 9.162 3.854 ( 2.498 7.624 -4.425) 9.162 3.954 ( -1.319 -4.218 -5.635) 7.161 3.954 ( -1.319 4.218 -5.635) 7.161 ======================= Grid point 84 (36/72) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -1.971 -7.228 -2.181) 7.803 1.162 ( 1.951 -7.226 -2.181) 7.796 1.162 ( -1.951 7.226 -2.181) 7.796 1.162 ( 1.971 7.228 -2.181) 7.803 1.345 ( -2.094 -5.715 -1.970) 6.398 1.345 ( 2.091 -5.715 -1.970) 6.396 1.345 ( -2.091 5.715 -1.970) 6.396 1.345 ( 2.094 5.715 -1.970) 6.398 1.762 ( -2.558 -1.424 1.495) 3.287 1.762 ( 0.321 -0.647 1.495) 1.660 1.762 ( -0.321 0.647 1.495) 1.660 1.762 ( 2.558 1.424 1.495) 3.287 1.937 ( -2.205 -1.521 3.954) 4.776 1.937 ( 2.093 -1.481 3.954) 4.712 1.937 ( -2.093 1.481 3.954) 4.712 1.937 ( 2.205 1.521 3.954) 4.776 2.061 ( -3.392 -0.411 1.529) 3.743 2.061 ( -3.390 0.405 1.529) 3.741 2.061 ( 3.390 -0.405 1.529) 3.741 2.061 ( 3.392 0.411 1.529) 3.743 2.429 ( -6.415 -5.428 0.757) 8.437 2.429 ( 6.410 -5.426 0.757) 8.432 2.429 ( -6.410 5.426 0.757) 8.432 2.429 ( 6.415 5.428 0.757) 8.437 3.097 ( -1.902 -1.079 -0.962) 2.389 3.097 ( -0.188 -0.517 -0.962) 1.108 3.097 ( 0.188 0.517 -0.962) 1.108 3.097 ( 1.902 1.079 -0.962) 2.389 3.389 ( -0.486 -0.930 0.160) 1.061 3.389 ( 0.478 -0.929 0.160) 1.057 3.389 ( -0.478 0.929 0.160) 1.057 3.389 ( 0.486 0.930 0.160) 1.061 3.912 ( -2.700 -6.929 -5.234) 9.094 3.912 ( 2.697 -6.929 -5.234) 9.093 3.912 ( -2.697 6.929 -5.234) 9.093 3.912 ( 2.700 6.929 -5.234) 9.094 ======================= Grid point 110 (37/72) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 0.000 14.762) 14.762 0.472 ( 0.000 0.000 11.689) 11.689 0.911 ( 0.000 0.000 -9.698) 9.698 0.975 ( 0.000 0.000 1.964) 1.964 0.987 ( 0.000 0.000 12.038) 12.038 1.120 ( 0.000 0.000 -5.297) 5.297 1.142 ( 0.000 0.000 6.115) 6.115 1.173 ( 0.000 0.000 1.147) 1.147 1.204 ( 0.000 0.000 -7.054) 7.054 1.494 ( 0.000 0.000 2.722) 2.722 1.583 ( 0.000 0.000 0.991) 0.991 1.784 ( 0.000 0.000 -2.947) 2.947 1.921 ( 0.000 0.000 3.864) 3.864 1.941 ( 0.000 0.000 5.142) 5.142 2.033 ( 0.000 0.000 -1.635) 1.635 2.073 ( 0.000 0.000 -1.386) 1.386 2.088 ( 0.000 0.000 5.272) 5.272 2.199 ( 0.000 0.000 0.372) 0.372 2.296 ( 0.000 0.000 -3.151) 3.151 2.319 ( 0.000 0.000 -7.094) 7.094 2.374 ( 0.000 0.000 3.747) 3.747 2.472 ( 0.000 0.000 -3.825) 3.825 2.496 ( 0.000 0.000 3.547) 3.547 2.667 ( 0.000 0.000 -4.491) 4.491 3.112 ( 0.000 0.000 -3.502) 3.502 3.132 ( 0.000 0.000 -2.581) 2.581 3.222 ( 0.000 0.000 0.648) 0.648 3.223 ( 0.000 0.000 0.407) 0.407 3.244 ( 0.000 0.000 -0.486) 0.486 3.251 ( 0.000 0.000 -0.239) 0.239 3.263 ( 0.000 0.000 -0.813) 0.813 3.535 ( 0.000 0.000 -14.035) 14.035 3.709 ( 0.000 0.000 5.775) 5.775 3.870 ( 0.000 0.000 -2.670) 2.670 4.246 ( 0.000 0.000 5.215) 5.215 4.441 ( 0.000 0.000 -4.150) 4.150 ======================= Grid point 111 (38/72) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 5.767 0.000 8.777) 10.502 0.614 ( 11.400 0.000 10.563) 15.542 0.824 ( -6.281 0.000 -2.189) 6.652 0.979 ( -7.685 0.000 -0.759) 7.722 1.026 ( 2.842 0.000 -4.061) 4.957 1.079 ( 4.772 0.000 11.064) 12.049 1.108 ( -1.105 0.000 -5.475) 5.585 1.179 ( 3.323 0.000 9.323) 9.897 1.279 ( 0.472 0.000 -5.291) 5.312 1.471 ( -3.430 0.000 4.118) 5.359 1.614 ( 5.198 0.000 4.694) 7.004 1.820 ( 0.619 0.000 -0.416) 0.745 1.923 ( 0.235 0.000 4.035) 4.042 1.938 ( -0.314 0.000 4.912) 4.922 2.040 ( 0.636 0.000 -1.598) 1.720 2.068 ( -0.438 0.000 -1.428) 1.494 2.115 ( 2.486 0.000 5.230) 5.791 2.198 ( -0.043 0.000 0.459) 0.461 2.285 ( -0.601 0.000 -1.954) 2.045 2.329 ( 0.104 0.000 -6.642) 6.643 2.362 ( -0.177 0.000 3.027) 3.032 2.444 ( -1.896 0.000 2.607) 3.224 2.506 ( 0.816 0.000 -3.698) 3.787 2.620 ( -4.089 0.000 -4.851) 6.344 3.104 ( 1.615 0.000 -1.476) 2.188 3.177 ( 0.442 0.000 -3.064) 3.096 3.224 ( 0.075 0.000 0.351) 0.359 3.237 ( -0.504 0.000 -0.141) 0.523 3.255 ( 0.184 0.000 -0.519) 0.551 3.261 ( -0.136 0.000 -0.787) 0.799 3.278 ( 5.305 0.000 0.567) 5.335 3.464 ( -4.132 0.000 -6.509) 7.710 3.835 ( 8.100 0.000 2.052) 8.356 3.908 ( 3.391 0.000 -0.052) 3.392 4.222 ( -1.578 0.000 4.637) 4.898 4.377 ( -5.717 0.000 -2.450) 6.220 ======================= Grid point 112 (39/72) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -7.488 0.000 3.398) 8.223 0.679 ( 7.488 0.000 3.398) 8.223 0.811 ( -8.214 0.000 6.326) 10.368 0.811 ( 8.214 0.000 6.326) 10.368 1.076 ( -2.037 0.000 -5.545) 5.907 1.076 ( 2.037 0.000 -5.545) 5.907 1.183 ( -3.757 0.000 2.788) 4.679 1.183 ( 3.757 0.000 2.788) 4.679 1.355 ( -7.161 0.000 7.220) 10.169 1.355 ( 7.161 0.000 7.220) 10.169 1.751 ( -6.485 0.000 4.356) 7.812 1.751 ( 6.485 0.000 4.356) 7.812 1.930 ( -0.420 0.000 4.447) 4.467 1.930 ( 0.420 0.000 4.447) 4.467 2.055 ( -0.752 0.000 -1.517) 1.693 2.055 ( 0.752 0.000 -1.517) 1.693 2.176 ( -2.640 0.000 2.593) 3.701 2.176 ( 2.640 0.000 2.593) 3.701 2.298 ( -1.998 0.000 -1.986) 2.817 2.298 ( 1.998 0.000 -1.986) 2.817 2.397 ( -2.617 0.000 1.234) 2.893 2.397 ( 2.617 0.000 1.234) 2.893 2.541 ( -2.856 0.000 -4.803) 5.588 2.541 ( 2.856 0.000 -4.803) 5.588 3.153 ( -2.323 0.000 -1.421) 2.723 3.153 ( 2.323 0.000 -1.421) 2.723 3.228 ( -0.332 0.000 0.167) 0.372 3.228 ( 0.332 0.000 0.167) 0.372 3.258 ( -0.154 0.000 -0.697) 0.714 3.258 ( 0.154 0.000 -0.697) 0.714 3.382 ( -4.332 0.000 -1.522) 4.591 3.382 ( 4.332 0.000 -1.522) 4.591 3.947 ( -1.843 0.000 2.891) 3.429 3.947 ( 1.843 0.000 2.891) 3.429 4.248 ( -5.171 0.000 1.004) 5.267 4.248 ( 5.171 0.000 1.004) 5.267 ======================= Grid point 115 (40/72) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 0.000 7.860 10.743) 13.312 0.564 ( 0.000 7.352 9.178) 11.759 0.951 ( 0.000 3.521 -8.235) 8.956 1.026 ( 0.000 4.689 9.659) 10.737 1.039 ( 0.000 4.778 0.999) 4.882 1.152 ( 0.000 0.963 5.969) 6.046 1.195 ( 0.000 6.087 -3.831) 7.192 1.217 ( 0.000 1.192 -3.220) 3.433 1.221 ( 0.000 5.122 -0.973) 5.214 1.470 ( 0.000 -2.286 1.808) 2.915 1.589 ( 0.000 1.026 0.666) 1.223 1.787 ( 0.000 0.305 -2.038) 2.061 1.923 ( 0.000 -0.596 3.212) 3.266 1.963 ( 0.000 2.629 5.325) 5.939 2.015 ( 0.000 -1.912 -0.923) 2.123 2.069 ( 0.000 -1.028 3.425) 3.576 2.114 ( 0.000 2.539 -0.189) 2.546 2.199 ( 0.000 -0.216 0.492) 0.538 2.292 ( 0.000 -0.355 -3.266) 3.285 2.315 ( 0.000 -0.394 -6.291) 6.303 2.377 ( 0.000 0.090 4.810) 4.811 2.451 ( 0.000 -1.779 -3.318) 3.765 2.485 ( 0.000 -0.582 3.530) 3.578 2.663 ( 0.000 -0.439 -4.389) 4.411 3.091 ( 0.000 -1.443 -1.732) 2.255 3.124 ( 0.000 -0.708 -2.062) 2.181 3.201 ( 0.000 -1.053 -0.107) 1.059 3.225 ( 0.000 -0.279 -0.042) 0.282 3.288 ( 0.000 3.440 0.014) 3.440 3.315 ( 0.000 5.163 -1.679) 5.429 3.345 ( 0.000 6.071 -2.326) 6.501 3.557 ( 0.000 2.211 -12.989) 13.176 3.695 ( 0.000 -1.165 4.565) 4.711 3.820 ( 0.000 -4.645 -1.982) 5.050 4.157 ( 0.000 -8.306 4.614) 9.501 4.323 ( 0.000 -9.904 -2.981) 10.343 ======================= Grid point 116 (41/72) ======================= q-point: ( 0.25 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 5.242 5.276 10.025) 12.483 0.686 ( 8.705 5.896 7.114) 12.695 0.866 ( -5.995 3.752 -0.793) 7.117 1.022 ( -6.435 4.090 -0.192) 7.628 1.092 ( 2.576 5.355 -5.573) 8.147 1.106 ( 3.259 3.041 9.025) 10.066 1.165 ( -0.017 2.925 -0.423) 2.955 1.201 ( 1.458 3.520 4.753) 6.091 1.308 ( 0.978 2.987 -4.059) 5.134 1.462 ( -2.170 -0.580 2.567) 3.411 1.617 ( 4.873 0.651 4.548) 6.697 1.809 ( 0.048 -0.800 0.409) 0.899 1.928 ( 0.367 0.115 3.629) 3.649 1.953 ( -0.520 1.518 5.005) 5.256 2.031 ( 1.384 -1.025 -1.006) 1.995 2.088 ( -0.484 1.172 -1.185) 1.736 2.117 ( 2.274 0.430 5.144) 5.641 2.200 ( 0.089 0.014 0.831) 0.836 2.281 ( -0.775 -0.427 -2.002) 2.189 2.323 ( 0.208 -0.305 -5.895) 5.906 2.359 ( -0.943 -0.392 4.213) 4.335 2.426 ( -1.393 -1.631 2.185) 3.062 2.499 ( 0.847 -0.466 -3.112) 3.259 2.611 ( -4.167 -0.665 -4.958) 6.510 3.094 ( 1.375 -0.863 -0.875) 1.844 3.158 ( 0.604 -1.229 -2.314) 2.689 3.214 ( 1.196 -1.700 0.742) 2.207 3.226 ( 0.068 -0.306 0.078) 0.323 3.290 ( 0.291 3.557 0.075) 3.570 3.315 ( -0.542 4.696 -1.601) 4.991 3.357 ( 2.019 5.396 -1.803) 6.037 3.482 ( -3.746 1.595 -5.114) 6.537 3.820 ( 6.872 -1.266 0.204) 6.991 3.855 ( 3.680 -4.739 0.132) 6.002 4.137 ( -1.135 -7.910 3.991) 8.932 4.279 ( -4.160 -8.381 -2.596) 9.710 ======================= Grid point 117 (42/72) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -6.608 3.961 5.316) 9.360 0.722 ( 6.608 3.961 5.316) 9.360 0.865 ( -7.550 4.628 5.142) 10.240 0.865 ( 7.550 4.628 5.142) 10.240 1.139 ( -1.964 5.231 -5.441) 7.799 1.139 ( 1.964 5.231 -5.441) 7.799 1.193 ( -3.278 1.068 2.570) 4.300 1.193 ( 3.278 1.068 2.570) 4.300 1.374 ( -5.611 2.179 5.247) 7.985 1.374 ( 5.611 2.179 5.247) 7.985 1.746 ( -5.856 -0.300 4.209) 7.218 1.746 ( 5.856 -0.300 4.209) 7.218 1.939 ( -0.849 0.734 4.794) 4.924 1.939 ( 0.849 0.734 4.794) 4.924 2.061 ( -1.479 0.351 -0.871) 1.751 2.061 ( 1.479 0.351 -0.871) 1.751 2.181 ( -2.691 0.351 2.456) 3.660 2.181 ( 2.691 0.351 2.456) 3.660 2.291 ( -2.137 -0.642 -0.539) 2.295 2.291 ( 2.137 -0.642 -0.539) 2.295 2.385 ( -2.544 -1.064 1.238) 3.022 2.385 ( 2.544 -1.064 1.238) 3.022 2.534 ( -2.805 -0.583 -5.238) 5.970 2.534 ( 2.805 -0.583 -5.238) 5.970 3.135 ( -2.136 -1.285 -0.937) 2.663 3.135 ( 2.136 -1.285 -0.937) 2.663 3.227 ( -0.064 -0.621 0.311) 0.697 3.227 ( 0.064 -0.621 0.311) 0.697 3.300 ( -0.675 3.857 -0.455) 3.942 3.300 ( 0.675 3.857 -0.455) 3.942 3.417 ( -3.101 2.865 -1.853) 4.611 3.417 ( 3.101 2.865 -1.853) 4.611 3.903 ( -1.595 -4.101 2.284) 4.957 3.903 ( 1.595 -4.101 2.284) 4.957 4.173 ( -5.022 -6.655 -0.277) 8.342 4.173 ( 5.022 -6.655 -0.277) 8.342 ======================= Grid point 120 (43/72) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 7.430 6.344) 9.770 0.723 ( 0.000 9.655 5.011) 10.878 1.040 ( 0.000 4.920 -5.271) 7.211 1.116 ( 0.000 2.202 -3.606) 4.225 1.158 ( 0.000 5.829 11.105) 12.541 1.191 ( 0.000 2.782 0.835) 2.905 1.259 ( 0.000 4.164 3.100) 5.192 1.304 ( 0.000 4.284 -1.363) 4.496 1.383 ( 0.000 8.812 -4.954) 10.109 1.408 ( 0.000 -3.309 -0.188) 3.315 1.645 ( 0.000 4.636 1.235) 4.798 1.796 ( 0.000 0.516 1.247) 1.349 1.909 ( 0.000 -0.419 0.870) 0.966 1.969 ( 0.000 -2.114 -0.211) 2.124 2.021 ( 0.000 2.422 4.726) 5.310 2.044 ( 0.000 -1.027 3.573) 3.718 2.151 ( 0.000 0.686 1.510) 1.659 2.183 ( 0.000 -1.126 0.789) 1.375 2.283 ( 0.000 -0.509 -3.063) 3.105 2.305 ( 0.000 -0.767 -1.673) 1.841 2.365 ( 0.000 -1.532 5.921) 6.116 2.417 ( 0.000 -0.982 -3.994) 4.114 2.492 ( 0.000 1.422 2.725) 3.074 2.651 ( 0.000 -0.698 -3.770) 3.834 3.060 ( 0.000 -1.709 0.126) 1.713 3.107 ( 0.000 -0.882 -0.862) 1.233 3.177 ( 0.000 -1.277 -1.062) 1.661 3.201 ( 0.000 -2.162 -1.548) 2.659 3.378 ( 0.000 4.961 0.299) 4.970 3.407 ( 0.000 2.841 -1.183) 3.078 3.443 ( 0.000 2.416 -0.689) 2.512 3.608 ( 0.000 0.650 -8.702) 8.726 3.686 ( 0.000 1.094 -0.268) 1.126 3.711 ( 0.000 -3.722 -2.201) 4.324 3.935 ( 0.000 -12.367 3.676) 12.902 4.110 ( 0.000 -9.550 -4.819) 10.697 ======================= Grid point 121 (44/72) ======================= q-point: ( 0.25 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 3.038 7.489 7.949) 11.335 0.821 ( 6.143 6.926 4.818) 10.436 0.964 ( -5.373 5.449 1.226) 7.750 1.108 ( -6.333 3.000 3.830) 7.986 1.166 ( 2.794 2.317 -4.767) 5.992 1.200 ( 3.022 3.169 7.059) 8.307 1.235 ( 0.028 6.413 -1.870) 6.681 1.289 ( -1.947 3.381 -2.226) 4.492 1.409 ( 1.592 5.191 -2.349) 5.916 1.467 ( 2.703 2.435 -0.049) 3.638 1.662 ( 2.717 3.954 3.742) 6.084 1.794 ( -0.785 -0.553 2.419) 2.603 1.931 ( 1.601 0.283 1.743) 2.384 1.985 ( -0.956 1.119 4.477) 4.713 2.006 ( 2.193 -1.018 0.026) 2.418 2.090 ( 0.642 -0.716 -0.058) 0.963 2.126 ( 0.964 -0.077 4.613) 4.713 2.198 ( 0.276 -0.017 2.727) 2.741 2.272 ( -0.811 -0.326 -1.781) 1.984 2.324 ( 0.812 -0.083 -1.945) 2.109 2.339 ( -1.900 -1.759 5.762) 6.317 2.390 ( -1.769 -1.288 0.264) 2.204 2.494 ( 0.348 0.003 -2.280) 2.306 2.599 ( -4.070 -0.467 -5.045) 6.499 3.072 ( 1.305 -1.264 0.042) 1.817 3.134 ( 0.666 -1.104 -1.569) 2.031 3.171 ( 0.473 -2.426 0.456) 2.513 3.203 ( 0.102 -1.800 -0.793) 1.970 3.382 ( 0.484 5.076 0.103) 5.100 3.411 ( 0.050 3.350 -1.266) 3.581 3.446 ( 0.379 2.328 -0.479) 2.407 3.516 ( -4.156 1.865 -2.705) 5.298 3.725 ( 2.416 -6.842 1.102) 7.339 3.808 ( 3.899 -0.659 -3.103) 5.026 3.932 ( 1.471 -10.608 1.152) 10.771 4.094 ( -1.868 -8.472 -5.492) 10.267 ======================= Grid point 122 (45/72) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -5.587 5.747 6.440) 10.281 0.826 ( 5.587 5.747 6.440) 10.281 0.971 ( -6.410 5.323 5.348) 9.901 0.971 ( 6.410 5.323 5.348) 9.901 1.218 ( -1.671 2.131 -1.146) 2.940 1.218 ( 1.671 2.131 -1.146) 2.940 1.252 ( -1.141 4.092 -3.849) 5.733 1.252 ( 1.141 4.092 -3.849) 5.733 1.458 ( -2.589 5.943 1.894) 6.754 1.458 ( 2.589 5.943 1.894) 6.754 1.746 ( -4.015 0.239 3.734) 5.488 1.746 ( 4.015 0.239 3.734) 5.488 1.960 ( -1.382 1.480 4.516) 4.949 1.960 ( 1.382 1.480 4.516) 4.949 2.057 ( -2.268 -0.952 -0.368) 2.487 2.057 ( 2.268 -0.952 -0.368) 2.487 2.185 ( -2.257 0.101 2.917) 3.690 2.185 ( 2.257 0.101 2.917) 3.690 2.277 ( -2.327 -0.768 3.251) 4.071 2.277 ( 2.327 -0.768 3.251) 4.071 2.357 ( -1.603 -1.628 0.866) 2.444 2.357 ( 1.603 -1.628 0.866) 2.444 2.524 ( -2.760 -0.344 -6.007) 6.619 2.524 ( 2.760 -0.344 -6.007) 6.619 3.108 ( -2.015 -1.323 -0.570) 2.477 3.108 ( 2.015 -1.323 -0.570) 2.477 3.197 ( -0.914 -2.135 0.309) 2.342 3.197 ( 0.914 -2.135 0.309) 2.342 3.398 ( -1.005 5.065 -0.804) 5.226 3.398 ( 1.005 5.065 -0.804) 5.226 3.464 ( -1.365 1.095 -0.130) 1.754 3.464 ( 1.365 1.095 -0.130) 1.754 3.789 ( -3.337 -6.910 2.515) 8.075 3.789 ( 3.337 -6.910 2.515) 8.075 4.024 ( -4.976 -6.505 -5.320) 9.766 4.024 ( 4.976 -6.505 -5.320) 9.766 ======================= Grid point 125 (46/72) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 6.157 4.352) 7.540 0.907 ( 0.000 7.947 1.068) 8.019 1.134 ( 0.000 0.232 -3.139) 3.148 1.145 ( 0.000 4.976 -3.434) 6.046 1.184 ( 0.000 -0.838 4.616) 4.691 1.284 ( 0.000 4.086 1.084) 4.227 1.295 ( 0.000 -4.141 -2.359) 4.766 1.391 ( 0.000 0.076 -2.745) 2.746 1.403 ( 0.000 8.603 3.375) 9.241 1.546 ( 0.000 6.905 -3.556) 7.767 1.758 ( 0.000 5.083 2.294) 5.577 1.811 ( 0.000 1.148 4.342) 4.491 1.903 ( 0.000 -0.542 -1.108) 1.234 1.943 ( 0.000 -0.129 0.804) 0.814 2.040 ( 0.000 0.901 4.046) 4.145 2.049 ( 0.000 0.575 3.089) 3.142 2.143 ( 0.000 -1.170 4.163) 4.324 2.173 ( 0.000 0.373 2.562) 2.589 2.260 ( 0.000 -3.913 4.035) 5.621 2.274 ( 0.000 -0.519 -1.480) 1.569 2.310 ( 0.000 -3.416 5.628) 6.584 2.426 ( 0.000 1.561 -4.821) 5.068 2.538 ( 0.000 2.828 1.148) 3.052 2.635 ( 0.000 -0.860 -2.737) 2.869 3.019 ( 0.000 -2.200 1.367) 2.590 3.091 ( 0.000 -0.576 0.155) 0.597 3.140 ( 0.000 -3.787 -2.327) 4.445 3.150 ( 0.000 -1.271 -1.590) 2.036 3.419 ( 0.000 -1.252 0.192) 1.267 3.445 ( 0.000 -1.274 2.281) 2.613 3.466 ( 0.000 1.435 -1.488) 2.067 3.532 ( 0.000 -2.951 1.399) 3.266 3.678 ( 0.000 -8.297 -1.363) 8.408 3.741 ( 0.000 3.430 -5.600) 6.567 3.755 ( 0.000 1.772 -3.594) 4.007 3.953 ( 0.000 -5.983 -7.597) 9.670 ======================= Grid point 126 (47/72) ======================= q-point: ( 0.25 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 1.612 5.924 5.320) 8.124 0.962 ( 3.798 6.529 2.202) 7.867 1.071 ( -4.580 4.327 4.845) 7.948 1.148 ( -1.935 1.804 -0.317) 2.665 1.189 ( 2.848 0.963 -1.569) 3.391 1.278 ( 0.892 3.007 -0.306) 3.151 1.308 ( -0.870 0.333 -5.144) 5.227 1.352 ( -3.056 1.408 -2.443) 4.158 1.472 ( 6.108 4.799 2.297) 8.100 1.587 ( 2.995 6.368 -2.306) 7.405 1.758 ( -0.543 4.131 1.953) 4.602 1.797 ( -1.608 1.186 3.793) 4.287 1.930 ( 2.556 -0.774 0.311) 2.688 1.981 ( 2.966 -0.099 0.467) 3.004 2.022 ( -0.964 1.475 3.249) 3.696 2.066 ( -0.625 -0.840 0.864) 1.357 2.123 ( 1.298 -0.099 6.282) 6.416 2.195 ( 0.641 -0.554 4.544) 4.622 2.259 ( -1.389 -1.939 0.671) 2.478 2.276 ( 1.333 -4.478 2.472) 5.286 2.295 ( -1.296 -1.536 5.007) 5.396 2.405 ( -2.868 2.379 -2.007) 4.232 2.500 ( -1.571 0.487 -1.320) 2.109 2.591 ( -3.551 -0.330 -4.323) 5.604 3.042 ( 1.890 -1.581 0.844) 2.605 3.112 ( 0.943 -1.070 -0.786) 1.628 3.121 ( -0.617 -2.397 -0.694) 2.571 3.158 ( 0.192 -2.370 -1.301) 2.710 3.425 ( 0.466 -1.401 0.575) 1.584 3.441 ( -0.299 -1.474 1.916) 2.436 3.474 ( 0.875 1.794 -1.638) 2.582 3.537 ( -0.403 -1.689 -0.021) 1.737 3.632 ( -1.504 -1.526 -1.188) 2.450 3.701 ( -2.174 -4.588 3.186) 5.994 3.850 ( 5.117 0.488 -9.289) 10.616 3.955 ( -0.130 -5.231 -8.482) 9.966 ======================= Grid point 127 (48/72) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -4.310 4.424 5.715) 8.415 0.934 ( 4.310 4.424 5.715) 8.415 1.085 ( -3.943 5.870 4.161) 8.205 1.085 ( 3.943 5.870 4.161) 8.205 1.259 ( -3.485 1.365 -3.914) 5.415 1.259 ( 3.485 1.365 -3.914) 5.415 1.306 ( -1.028 1.362 -3.663) 4.041 1.306 ( 1.028 1.362 -3.663) 4.041 1.594 ( -3.956 6.709 0.437) 7.801 1.594 ( 3.956 6.709 0.437) 7.801 1.754 ( -1.351 0.678 2.739) 3.128 1.754 ( 1.351 0.678 2.739) 3.128 1.987 ( -2.533 -0.039 1.585) 2.988 1.987 ( 2.533 -0.039 1.585) 2.988 2.035 ( -1.922 0.003 1.218) 2.275 2.035 ( 1.922 0.003 1.218) 2.275 2.187 ( -2.502 -0.076 4.909) 5.511 2.187 ( 2.502 -0.076 4.909) 5.511 2.242 ( -1.371 -3.370 4.797) 6.021 2.242 ( 1.371 -3.370 4.797) 6.021 2.330 ( -3.237 -0.181 0.912) 3.368 2.330 ( 3.237 -0.181 0.912) 3.368 2.520 ( -2.835 -0.213 -5.105) 5.843 2.520 ( 2.835 -0.213 -5.105) 5.843 3.082 ( -1.883 -1.117 -0.416) 2.228 3.082 ( 1.883 -1.117 -0.416) 2.228 3.149 ( -1.185 -2.379 -0.375) 2.685 3.149 ( 1.185 -2.379 -0.375) 2.685 3.434 ( -0.398 -1.543 1.280) 2.045 3.434 ( 0.398 -1.543 1.280) 2.045 3.504 ( -1.963 1.519 -2.042) 3.214 3.504 ( 1.963 1.519 -2.042) 3.214 3.651 ( -2.389 -4.018 3.351) 5.752 3.651 ( 2.389 -4.018 3.351) 5.752 3.931 ( -2.519 -3.025 -9.623) 10.398 3.931 ( 2.519 -3.025 -9.623) 10.398 ======================= Grid point 130 (49/72) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.000 5.465 1.105) 5.576 1.040 ( 0.000 4.906 -0.994) 5.005 1.133 ( 0.000 -0.399 -3.726) 3.747 1.172 ( 0.000 0.331 2.030) 2.056 1.174 ( 0.000 -3.729 -6.427) 7.431 1.263 ( 0.000 2.255 0.734) 2.371 1.335 ( 0.000 1.082 -0.617) 1.246 1.339 ( 0.000 -4.214 -3.887) 5.733 1.580 ( 0.000 8.072 3.358) 8.743 1.668 ( 0.000 4.712 -0.039) 4.712 1.815 ( 0.000 0.962 1.578) 1.848 1.836 ( 0.000 0.761 3.629) 3.708 1.888 ( 0.000 -0.235 -0.978) 1.006 1.949 ( 0.000 -0.109 0.532) 0.543 2.064 ( 0.000 0.597 4.558) 4.597 2.066 ( 0.000 -0.741 5.749) 5.797 2.136 ( 0.000 1.954 3.998) 4.450 2.162 ( 0.000 -4.596 5.420) 7.107 2.186 ( 0.000 0.474 2.040) 2.095 2.210 ( 0.000 -4.096 4.350) 5.975 2.306 ( 0.000 2.624 2.944) 3.944 2.449 ( 0.000 -0.314 -0.076) 0.323 2.594 ( 0.000 2.253 -0.724) 2.367 2.620 ( 0.000 -0.291 -2.638) 2.654 2.979 ( 0.000 -1.349 1.184) 1.795 3.049 ( 0.000 -4.570 -1.298) 4.751 3.087 ( 0.000 0.289 0.059) 0.295 3.125 ( 0.000 -1.195 -1.334) 1.791 3.386 ( 0.000 -1.352 0.390) 1.407 3.412 ( 0.000 -2.676 -0.421) 2.709 3.420 ( 0.000 -0.855 1.963) 2.141 3.481 ( 0.000 -4.851 1.516) 5.082 3.633 ( 0.000 4.240 -0.814) 4.318 3.799 ( 0.000 1.820 -7.480) 7.698 3.807 ( 0.000 1.961 -6.993) 7.262 3.846 ( 0.000 -4.736 -6.654) 8.167 ======================= Grid point 131 (50/72) ======================= q-point: ( 0.25 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 0.694 5.027 1.864) 5.406 1.065 ( -0.371 3.449 0.098) 3.470 1.139 ( 0.471 1.858 -0.594) 2.006 1.166 ( 3.244 0.305 -0.955) 3.396 1.214 ( 1.255 -1.097 -5.752) 5.989 1.283 ( 0.624 1.542 1.254) 2.083 1.318 ( -0.688 -2.802 -4.259) 5.145 1.343 ( -0.011 0.824 -1.270) 1.514 1.611 ( 3.663 7.270 2.522) 8.522 1.694 ( 2.359 3.764 -0.358) 4.457 1.805 ( -1.057 1.366 2.080) 2.704 1.831 ( -1.603 0.979 0.952) 2.107 1.915 ( 2.478 0.153 0.789) 2.605 1.981 ( 1.530 -0.378 -0.481) 1.647 2.035 ( -0.770 -0.287 4.351) 4.428 2.075 ( 0.263 -0.032 4.891) 4.898 2.122 ( -1.107 0.449 4.167) 4.335 2.156 ( -0.508 -5.835 3.102) 6.628 2.175 ( -0.632 -1.582 4.202) 4.534 2.199 ( -1.239 -2.560 3.468) 4.485 2.313 ( 1.042 3.042 3.796) 4.975 2.450 ( -0.228 0.527 -0.649) 0.866 2.510 ( -5.645 1.071 0.667) 5.785 2.583 ( -3.720 -0.689 -3.118) 4.902 3.014 ( 2.827 -0.862 0.588) 3.013 3.067 ( 1.214 -2.847 -1.453) 3.418 3.096 ( 0.624 -0.287 -0.366) 0.778 3.119 ( -0.688 -1.334 -1.033) 1.822 3.390 ( 0.390 -1.366 0.609) 1.546 3.411 ( -0.354 -1.255 0.998) 1.642 3.425 ( 0.719 -2.809 0.400) 2.926 3.472 ( -0.903 -4.644 1.074) 4.852 3.648 ( 1.408 4.574 -1.167) 4.926 3.744 ( -2.952 3.991 -4.632) 6.790 3.845 ( 1.662 -2.334 -8.557) 9.024 3.864 ( 1.097 -3.181 -7.945) 8.628 ======================= Grid point 132 (51/72) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -2.666 3.988 2.292) 5.317 1.015 ( 2.666 3.988 2.292) 5.317 1.184 ( -2.767 0.998 -2.856) 4.100 1.184 ( 2.767 0.998 -2.856) 4.100 1.255 ( -3.677 0.673 -0.249) 3.747 1.255 ( 3.677 0.673 -0.249) 3.747 1.331 ( -0.896 0.794 -2.951) 3.184 1.331 ( 0.896 0.794 -2.951) 3.184 1.719 ( -4.194 5.198 0.291) 6.686 1.719 ( 4.194 5.198 0.291) 6.686 1.774 ( -0.498 1.082 1.584) 1.982 1.774 ( 0.498 1.082 1.584) 1.982 1.964 ( -2.005 -0.680 0.854) 2.283 1.964 ( 2.005 -0.680 0.854) 2.283 2.063 ( -1.950 1.921 2.597) 3.773 2.063 ( 1.950 1.921 2.597) 3.773 2.131 ( -2.368 -6.196 2.993) 7.277 2.131 ( 2.368 -6.196 2.993) 7.277 2.171 ( -0.605 -2.215 4.647) 5.183 2.171 ( 0.605 -2.215 4.647) 5.183 2.369 ( -4.694 3.619 2.603) 6.474 2.369 ( 4.694 3.619 2.603) 6.474 2.504 ( -3.114 -1.600 -2.106) 4.085 2.504 ( 3.114 -1.600 -2.106) 4.085 3.068 ( -1.765 -0.207 -0.514) 1.850 3.068 ( 1.765 -0.207 -0.514) 1.850 3.105 ( -0.352 -1.839 -1.008) 2.126 3.105 ( 0.352 -1.839 -1.008) 2.126 3.400 ( -0.597 -1.220 1.010) 1.692 3.400 ( 0.597 -1.220 1.010) 1.692 3.447 ( -1.334 -3.940 0.362) 4.176 3.447 ( 1.334 -3.940 0.362) 4.176 3.688 ( -2.423 4.754 -2.404) 5.852 3.688 ( 2.423 4.754 -2.404) 5.852 3.870 ( -0.591 -3.368 -8.920) 9.552 3.870 ( 0.591 -3.368 -8.920) 9.552 ======================= Grid point 135 (52/72) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.000 -4.569 -2.798) 5.358 1.083 ( 0.000 4.569 -2.798) 5.358 1.111 ( 0.000 -1.908 -2.623) 3.244 1.111 ( 0.000 1.908 -2.623) 3.244 1.217 ( 0.000 -4.129 -2.462) 4.807 1.217 ( 0.000 4.129 -2.462) 4.807 1.332 ( 0.000 -1.354 -0.121) 1.359 1.332 ( 0.000 1.354 -0.121) 1.359 1.700 ( 0.000 -2.507 2.315) 3.413 1.700 ( 0.000 2.507 2.315) 3.413 1.830 ( 0.000 -0.876 1.711) 1.922 1.830 ( 0.000 0.876 1.711) 1.922 1.920 ( 0.000 -2.717 0.439) 2.752 1.920 ( 0.000 2.717 0.439) 2.752 2.045 ( 0.000 -0.849 6.329) 6.386 2.045 ( 0.000 0.849 6.329) 6.386 2.136 ( 0.000 -1.620 4.781) 5.049 2.136 ( 0.000 1.620 4.782) 5.049 2.185 ( 0.000 -0.663 1.367) 1.520 2.185 ( 0.000 0.663 1.367) 1.520 2.393 ( 0.000 -4.695 4.576) 6.556 2.393 ( 0.000 4.695 4.576) 6.556 2.620 ( 0.000 -0.266 -2.372) 2.387 2.620 ( 0.000 0.266 -2.372) 2.387 2.979 ( 0.000 -1.727 -0.020) 1.727 2.979 ( 0.000 1.727 -0.020) 1.727 3.102 ( 0.000 -1.022 -0.628) 1.200 3.102 ( 0.000 1.022 -0.628) 1.200 3.379 ( 0.000 -0.737 -0.185) 0.760 3.379 ( 0.000 0.737 -0.185) 0.760 3.419 ( 0.000 -1.098 1.914) 2.206 3.419 ( 0.000 1.098 1.914) 2.206 3.736 ( 0.000 -5.216 -4.145) 6.663 3.736 ( 0.000 5.216 -4.145) 6.663 3.827 ( 0.000 -0.048 -7.454) 7.454 3.827 ( 0.000 0.048 -7.454) 7.454 ======================= Grid point 137 (53/72) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.651 -4.694 -2.149) 5.203 1.082 ( 0.651 4.694 -2.149) 5.203 1.137 ( 0.019 -3.831 -3.361) 5.096 1.137 ( 0.019 3.831 -3.361) 5.096 1.241 ( 3.384 -3.745 -1.404) 5.239 1.241 ( 3.384 3.745 -1.404) 5.239 1.337 ( 0.098 -1.751 -0.597) 1.852 1.337 ( 0.098 1.751 -0.597) 1.852 1.719 ( 2.035 -2.043 1.364) 3.190 1.719 ( 2.035 2.043 1.364) 3.190 1.829 ( -0.551 -0.975 1.256) 1.683 1.829 ( -0.551 0.975 1.256) 1.683 1.955 ( 2.916 -3.142 0.620) 4.332 1.955 ( 2.916 3.142 0.620) 4.332 2.022 ( -1.543 -2.967 4.908) 5.939 2.022 ( -1.543 2.967 4.908) 5.939 2.121 ( -1.189 -2.331 4.572) 5.268 2.121 ( -1.189 2.331 4.572) 5.268 2.165 ( -2.052 -1.501 2.104) 3.300 2.165 ( -2.052 1.501 2.104) 3.300 2.400 ( 1.026 -4.409 3.647) 5.813 2.400 ( 1.026 4.409 3.647) 5.814 2.553 ( -5.353 -2.205 -1.349) 5.944 2.553 ( -5.353 2.205 -1.349) 5.944 3.019 ( 3.055 -1.458 -0.578) 3.434 3.019 ( 3.055 1.458 -0.578) 3.434 3.100 ( -0.402 -0.567 -0.751) 1.023 3.100 ( -0.402 0.567 -0.751) 1.023 3.383 ( 0.418 -0.780 -0.048) 0.886 3.383 ( 0.418 0.780 -0.048) 0.886 3.412 ( -0.636 -1.085 1.450) 1.920 3.412 ( -0.636 1.085 1.450) 1.920 3.753 ( 1.489 -5.173 -4.810) 7.219 3.753 ( 1.489 5.173 -4.810) 7.219 3.816 ( -0.985 -2.829 -7.165) 7.766 3.816 ( -0.985 2.829 -7.165) 7.766 ======================= Grid point 139 (54/72) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -1.798 -5.120 -2.457) 5.957 1.110 ( 1.785 -5.119 -2.457) 5.952 1.110 ( -1.785 5.119 -2.457) 5.952 1.110 ( 1.798 5.120 -2.457) 5.957 1.315 ( -2.550 -2.499 -0.935) 3.691 1.315 ( 2.540 -2.497 -0.935) 3.683 1.315 ( -2.540 2.497 -0.935) 3.683 1.315 ( 2.550 2.499 -0.935) 3.691 1.783 ( -3.505 -0.639 0.716) 3.634 1.783 ( -3.272 0.117 0.716) 3.351 1.783 ( 3.272 -0.117 0.716) 3.351 1.783 ( 3.505 0.639 0.716) 3.634 2.004 ( -1.000 -4.813 1.790) 5.232 2.004 ( 0.996 -4.813 1.790) 5.231 2.004 ( -0.996 4.813 1.790) 5.231 2.004 ( 1.000 4.813 1.790) 5.232 2.116 ( -1.459 -2.763 3.720) 4.858 2.116 ( 1.144 -2.726 3.720) 4.752 2.116 ( -1.144 2.726 3.720) 4.752 2.116 ( 1.459 2.763 3.720) 4.858 2.449 ( -3.995 -3.601 1.127) 5.496 2.449 ( 3.837 -3.558 1.127) 5.353 2.449 ( -3.837 3.558 1.127) 5.353 2.449 ( 3.995 3.601 1.127) 5.496 3.076 ( -1.860 -0.828 -0.917) 2.233 3.076 ( -1.139 -0.381 -0.917) 1.511 3.076 ( 1.139 0.381 -0.917) 1.511 3.076 ( 1.860 0.828 -0.917) 2.233 3.396 ( -0.799 -1.004 0.547) 1.395 3.396 ( 0.659 -0.978 0.547) 1.300 3.396 ( -0.659 0.978 0.547) 1.300 3.396 ( 0.799 1.004 0.547) 1.395 3.788 ( -1.710 -4.619 -6.175) 7.899 3.788 ( 1.709 -4.619 -6.175) 7.899 3.788 ( -1.709 4.619 -6.175) 7.899 3.788 ( 1.710 4.619 -6.175) 7.899 ======================= Grid point 165 (55/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 0.000 -11.190) 11.190 0.701 ( 0.000 0.000 11.190) 11.190 0.768 ( 0.000 0.000 -17.187) 17.187 0.768 ( 0.000 0.000 17.187) 17.187 1.030 ( 0.000 0.000 -3.642) 3.642 1.030 ( 0.000 0.000 3.642) 3.642 1.197 ( 0.000 0.000 -0.693) 0.693 1.197 ( 0.000 0.000 0.693) 0.693 1.412 ( 0.000 0.000 -11.479) 11.479 1.412 ( 0.000 0.000 11.479) 11.479 1.678 ( 0.000 0.000 -6.927) 6.927 1.678 ( 0.000 0.000 6.927) 6.927 1.989 ( 0.000 0.000 -2.858) 2.858 1.989 ( 0.000 0.000 2.858) 2.858 2.027 ( 0.000 0.000 -3.304) 3.304 2.027 ( 0.000 0.000 3.304) 3.304 2.180 ( 0.000 0.000 -2.417) 2.417 2.180 ( 0.000 0.000 2.417) 2.417 2.246 ( 0.000 0.000 -0.348) 0.348 2.246 ( 0.000 0.000 0.348) 0.348 2.409 ( 0.000 0.000 -1.869) 1.869 2.409 ( 0.000 0.000 1.869) 1.869 2.590 ( 0.000 0.000 -3.876) 3.876 2.590 ( 0.000 0.000 3.876) 3.876 3.094 ( 0.000 0.000 -1.148) 1.148 3.094 ( 0.000 0.000 1.148) 1.148 3.233 ( 0.000 0.000 -0.580) 0.580 3.233 ( 0.000 0.000 0.580) 0.580 3.251 ( 0.000 0.000 -0.276) 0.276 3.251 ( 0.000 0.000 0.276) 0.276 3.297 ( 0.000 0.000 -8.206) 8.206 3.297 ( 0.000 0.000 8.206) 8.206 3.806 ( 0.000 0.000 -3.933) 3.933 3.806 ( 0.000 0.000 3.933) 3.933 4.349 ( 0.000 0.000 -4.996) 4.996 4.349 ( 0.000 0.000 4.996) 4.996 ======================= Grid point 167 (56/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.858 0.000 -8.207) 8.252 0.711 ( 0.858 0.000 8.207) 8.252 0.829 ( 4.219 0.000 -10.600) 11.408 0.829 ( 4.219 0.000 10.600) 11.408 1.020 ( -0.789 0.000 -2.908) 3.013 1.020 ( -0.789 0.000 2.908) 3.013 1.187 ( -0.638 0.000 -4.356) 4.403 1.187 ( -0.638 0.000 4.356) 4.403 1.445 ( 2.680 0.000 -8.943) 9.336 1.445 ( 2.680 0.000 8.943) 9.336 1.740 ( 4.583 0.000 -6.985) 8.354 1.740 ( 4.583 0.000 6.985) 8.354 1.992 ( 0.315 0.000 -2.578) 2.597 1.992 ( 0.315 0.000 2.578) 2.597 2.023 ( -0.279 0.000 -2.880) 2.893 2.023 ( -0.279 0.000 2.880) 2.893 2.193 ( 0.770 0.000 -0.911) 1.192 2.193 ( 0.770 0.000 0.911) 1.192 2.246 ( -0.282 0.000 -1.990) 2.010 2.246 ( -0.282 0.000 1.990) 2.010 2.410 ( 0.836 0.000 -3.027) 3.140 2.410 ( 0.836 0.000 3.027) 3.140 2.546 ( -3.529 0.000 -3.818) 5.199 2.546 ( -3.529 0.000 3.818) 5.199 3.113 ( 1.569 0.000 -2.433) 2.895 3.113 ( 1.569 0.000 2.433) 2.895 3.232 ( -0.115 0.000 -0.398) 0.414 3.232 ( -0.115 0.000 0.398) 0.414 3.250 ( -0.061 0.000 -0.183) 0.193 3.250 ( -0.061 0.000 0.183) 0.193 3.335 ( 2.747 0.000 -5.101) 5.794 3.335 ( 2.747 0.000 5.101) 5.794 3.886 ( 6.474 0.000 -2.163) 6.826 3.886 ( 6.474 0.000 2.163) 6.826 4.309 ( -3.427 0.000 -4.059) 5.313 4.309 ( -3.427 0.000 4.059) 5.313 ======================= Grid point 169 (57/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 -0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 -0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 -0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.450 ( -0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.481 ( -0.000 0.000 -0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.980 ( -0.000 0.000 0.000) 0.000 3.980 ( -0.000 0.000 0.000) 0.000 4.254 ( -0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 175 (58/72) ======================= q-point: ( 0.00 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 2.909 -2.999) 4.178 0.733 ( 0.000 2.909 2.999) 4.178 0.832 ( 0.000 5.764 -8.159) 9.990 0.832 ( 0.000 5.764 8.159) 9.990 1.106 ( 0.000 6.696 -4.061) 7.831 1.106 ( 0.000 6.696 4.061) 7.831 1.234 ( 0.000 3.326 -0.475) 3.360 1.234 ( 0.000 3.326 0.475) 3.360 1.396 ( 0.000 -1.588 -9.719) 9.847 1.396 ( 0.000 -1.588 9.719) 9.847 1.686 ( 0.000 1.142 -7.252) 7.341 1.686 ( 0.000 1.142 7.252) 7.341 1.981 ( 0.000 -1.385 -2.392) 2.764 1.981 ( 0.000 -1.385 2.392) 2.764 2.053 ( 0.000 2.611 -3.428) 4.310 2.053 ( 0.000 2.611 3.428) 4.310 2.170 ( 0.000 -0.698 -3.203) 3.278 2.170 ( 0.000 -0.698 3.203) 3.278 2.243 ( 0.000 -0.165 -0.057) 0.175 2.243 ( 0.000 -0.165 0.057) 0.175 2.417 ( 0.000 0.489 -0.764) 0.907 2.417 ( 0.000 0.489 0.764) 0.907 2.578 ( 0.000 -0.882 -4.296) 4.385 2.578 ( 0.000 -0.882 4.296) 4.385 3.091 ( 0.000 -0.183 -1.251) 1.264 3.091 ( 0.000 -0.183 1.251) 1.264 3.217 ( 0.000 -1.729 -1.182) 2.095 3.217 ( 0.000 -1.729 1.182) 2.095 3.296 ( 0.000 4.212 -0.763) 4.280 3.296 ( 0.000 4.212 0.763) 4.280 3.353 ( 0.000 4.794 -5.328) 7.167 3.353 ( 0.000 4.794 5.328) 7.167 3.771 ( 0.000 -3.234 -3.070) 4.459 3.771 ( 0.000 -3.234 3.070) 4.459 4.248 ( 0.000 -9.197 -4.351) 10.174 4.248 ( 0.000 -9.197 4.351) 10.174 ======================= Grid point 177 (59/72) ======================= q-point: ( 0.25 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 2.079 4.414 -5.572) 7.406 0.765 ( 2.079 4.414 5.572) 7.406 0.874 ( 3.145 4.375 -8.524) 10.084 0.874 ( 3.145 4.375 8.524) 10.084 1.087 ( -1.270 5.605 -3.246) 6.601 1.087 ( -1.270 5.605 3.246) 6.601 1.217 ( -1.388 2.756 -4.129) 5.155 1.217 ( -1.388 2.756 4.129) 5.155 1.432 ( 2.818 -0.987 -7.455) 8.031 1.432 ( 2.818 -0.987 7.455) 8.031 1.743 ( 4.178 0.498 -6.712) 7.921 1.743 ( 4.178 0.498 6.712) 7.921 1.992 ( 1.038 -0.720 -2.753) 3.029 1.992 ( 1.038 -0.720 2.753) 3.029 2.041 ( -0.924 1.733 -3.439) 3.961 2.041 ( -0.924 1.733 3.439) 3.961 2.193 ( 1.315 0.154 -1.635) 2.103 2.193 ( 1.315 0.154 1.635) 2.103 2.250 ( 0.448 0.374 -1.214) 1.347 2.250 ( 0.448 0.374 1.214) 1.347 2.409 ( 0.013 -0.051 -2.496) 2.497 2.409 ( 0.013 -0.051 2.496) 2.497 2.533 ( -3.647 -1.124 -3.757) 5.355 2.533 ( -3.647 -1.124 3.757) 5.355 3.107 ( 1.246 -0.516 -2.168) 2.553 3.107 ( 1.246 -0.516 2.168) 2.553 3.225 ( 0.480 -1.100 -0.249) 1.225 3.225 ( 0.480 -1.100 0.249) 1.225 3.296 ( -0.017 4.097 -0.457) 4.122 3.296 ( -0.017 4.097 0.457) 4.122 3.375 ( 1.684 3.705 -3.964) 5.681 3.375 ( 1.684 3.705 3.964) 5.681 3.843 ( 5.895 -3.825 -1.297) 7.146 3.843 ( 5.895 -3.825 1.297) 7.146 4.215 ( -2.892 -8.655 -3.716) 9.853 4.215 ( -2.892 -8.655 3.716) 9.853 ======================= Grid point 179 (60/72) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.000 5.760 0.000) 5.760 0.791 ( 0.000 5.760 0.000) 5.760 0.911 ( 0.000 3.238 0.000) 3.238 0.911 ( 0.000 3.238 0.000) 3.238 1.074 ( 0.000 5.132 0.000) 5.132 1.074 ( 0.000 5.132 0.000) 5.132 1.198 ( 0.000 1.684 0.000) 1.684 1.198 ( 0.000 1.684 0.000) 1.684 1.468 ( 0.000 -0.602 0.000) 0.602 1.468 ( 0.000 -0.602 0.000) 0.602 1.795 ( 0.000 -0.161 0.000) 0.161 1.795 ( 0.000 -0.161 0.000) 0.161 2.014 ( -0.000 1.021 -0.000) 1.021 2.014 ( 0.000 1.021 0.000) 1.021 2.024 ( 0.000 0.298 0.000) 0.298 2.024 ( 0.000 0.298 0.000) 0.298 2.206 ( 0.000 0.848 -0.000) 0.848 2.206 ( 0.000 0.848 0.000) 0.848 2.249 ( 0.000 1.130 0.000) 1.130 2.249 ( 0.000 1.130 0.000) 1.130 2.440 ( -0.000 -0.781 0.000) 0.781 2.440 ( 0.000 -0.781 0.000) 0.781 2.464 ( -0.000 -1.619 -0.000) 1.619 2.464 ( 0.000 -1.619 0.000) 1.619 3.123 ( 0.000 -0.903 0.000) 0.903 3.123 ( 0.000 -0.903 0.000) 0.903 3.230 ( 0.000 -0.530 0.000) 0.530 3.230 ( 0.000 -0.530 0.000) 0.530 3.296 ( 0.000 4.050 0.000) 4.050 3.296 ( 0.000 4.050 0.000) 4.050 3.397 ( 0.000 2.720 0.000) 2.720 3.397 ( 0.000 2.720 0.000) 2.720 3.929 ( -0.000 -4.590 0.000) 4.590 3.929 ( 0.000 -4.590 0.000) 4.590 4.168 ( -0.000 -7.977 0.000) 7.977 4.168 ( 0.000 -7.977 0.000) 7.977 ======================= Grid point 185 (61/72) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 4.998 -0.012) 4.998 0.816 ( 0.000 4.998 0.012) 4.998 0.969 ( 0.000 6.735 -2.686) 7.251 0.969 ( 0.000 6.735 2.686) 7.251 1.257 ( 0.000 6.165 -4.515) 7.641 1.257 ( 0.000 6.165 4.515) 7.641 1.312 ( 0.000 2.649 -1.189) 2.904 1.312 ( 0.000 2.649 1.189) 2.904 1.356 ( 0.000 -0.188 -6.102) 6.105 1.356 ( 0.000 -0.188 6.102) 6.105 1.738 ( 0.000 3.858 -6.139) 7.251 1.738 ( 0.000 3.858 6.139) 7.251 1.946 ( 0.000 -1.677 -2.073) 2.667 1.946 ( 0.000 -1.677 2.073) 2.667 2.086 ( 0.000 0.064 -0.723) 0.726 2.086 ( 0.000 0.064 0.723) 0.726 2.172 ( 0.000 1.027 -1.142) 1.536 2.172 ( 0.000 1.027 1.142) 1.536 2.251 ( 0.000 1.176 -1.129) 1.631 2.251 ( 0.000 1.176 1.129) 1.631 2.413 ( 0.000 -1.310 -0.611) 1.445 2.413 ( 0.000 -1.310 0.611) 1.445 2.567 ( 0.000 0.054 -4.323) 4.324 2.567 ( 0.000 0.054 4.323) 4.324 3.087 ( 0.000 -0.285 -1.647) 1.671 3.087 ( 0.000 -0.285 1.647) 1.671 3.170 ( 0.000 -2.724 -0.901) 2.870 3.170 ( 0.000 -2.724 0.901) 2.870 3.393 ( 0.000 4.371 -0.863) 4.455 3.393 ( 0.000 4.371 0.863) 4.455 3.458 ( 0.000 4.568 -4.058) 6.110 3.458 ( 0.000 4.568 4.058) 6.110 3.691 ( 0.000 -3.936 -0.600) 3.981 3.691 ( 0.000 -3.936 0.600) 3.981 4.017 ( 0.000 -11.957 -4.460) 12.762 4.017 ( 0.000 -11.957 4.460) 12.762 ======================= Grid point 187 (62/72) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 3.796 5.244 -2.728) 7.025 0.866 ( 3.796 5.244 2.728) 7.025 0.993 ( 1.749 6.538 -5.563) 8.760 0.993 ( 1.749 6.538 5.563) 8.760 1.194 ( -3.487 3.346 -3.770) 6.129 1.194 ( -3.487 3.346 3.770) 6.129 1.278 ( -2.469 2.554 -2.019) 4.086 1.278 ( -2.469 2.554 2.019) 4.086 1.436 ( 4.822 2.470 -3.553) 6.479 1.436 ( 4.822 2.470 3.553) 6.479 1.769 ( 2.156 2.040 -5.123) 5.921 1.769 ( 2.156 2.040 5.123) 5.921 1.970 ( 2.267 -1.155 -2.391) 3.492 1.970 ( 2.267 -1.155 2.391) 3.492 2.063 ( -1.612 0.267 -2.482) 2.971 2.063 ( -1.612 0.267 2.482) 2.971 2.206 ( 2.278 0.894 -2.729) 3.666 2.206 ( 2.278 0.894 2.729) 3.666 2.265 ( 1.297 1.301 -1.523) 2.386 2.265 ( 1.297 1.301 1.523) 2.386 2.401 ( -0.711 -1.085 -2.029) 2.408 2.401 ( -0.711 -1.085 2.029) 2.408 2.511 ( -4.633 -0.730 -3.482) 5.842 2.511 ( -4.633 -0.730 3.482) 5.842 3.094 ( 0.556 -0.722 -2.026) 2.221 3.094 ( 0.556 -0.722 2.026) 2.221 3.186 ( 1.143 -2.535 -0.909) 2.925 3.186 ( 1.143 -2.535 0.909) 2.925 3.392 ( -0.038 4.594 -0.715) 4.650 3.392 ( -0.038 4.594 0.715) 4.650 3.458 ( 0.053 3.346 -2.287) 4.053 3.458 ( 0.053 3.346 2.287) 4.053 3.751 ( 4.785 -4.460 -1.841) 6.795 3.751 ( 4.785 -4.460 1.841) 6.795 3.995 ( -1.970 -11.495 -4.309) 12.433 3.995 ( -1.970 -11.495 4.309) 12.433 ======================= Grid point 189 (63/72) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.000 6.173 0.000) 6.173 0.920 ( 0.000 6.173 0.000) 6.173 1.007 ( 0.000 5.842 0.000) 5.842 1.007 ( 0.000 5.842 0.000) 5.842 1.159 ( 0.000 2.058 -0.000) 2.058 1.159 ( 0.000 2.058 0.000) 2.058 1.245 ( 0.000 2.585 -0.000) 2.585 1.245 ( 0.000 2.585 0.000) 2.585 1.493 ( -0.000 3.585 0.000) 3.585 1.493 ( 0.000 3.585 0.000) 3.585 1.794 ( 0.000 -0.053 0.000) 0.053 1.794 ( 0.000 -0.053 0.000) 0.053 2.017 ( -0.000 -0.801 -0.000) 0.801 2.017 ( -0.000 -0.801 0.000) 0.801 2.030 ( 0.000 0.482 -0.000) 0.482 2.030 ( 0.000 0.482 0.000) 0.482 2.236 ( 0.000 1.811 -0.000) 1.811 2.236 ( 0.000 1.811 0.000) 1.811 2.281 ( 0.000 1.807 0.000) 1.807 2.281 ( 0.000 1.807 0.000) 1.807 2.415 ( 0.000 -3.104 -0.000) 3.104 2.415 ( 0.000 -3.104 0.000) 3.104 2.426 ( -0.000 -0.407 -0.000) 0.407 2.426 ( 0.000 -0.407 0.000) 0.407 3.101 ( 0.000 -1.178 0.000) 1.178 3.101 ( 0.000 -1.178 0.000) 1.178 3.200 ( 0.000 -2.312 0.000) 2.312 3.200 ( 0.000 -2.312 0.000) 2.312 3.392 ( 0.000 4.730 0.000) 4.730 3.392 ( 0.000 4.730 0.000) 4.730 3.459 ( 0.000 2.378 0.000) 2.378 3.459 ( 0.000 2.378 0.000) 2.378 3.821 ( -0.000 -5.039 -0.000) 5.039 3.821 ( 0.000 -5.039 0.000) 5.039 3.961 ( -0.000 -11.160 0.000) 11.160 3.961 ( 0.000 -11.160 0.000) 11.160 ======================= Grid point 195 (64/72) ======================= q-point: ( 0.00 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 5.325 -0.796) 5.384 0.926 ( 0.000 5.325 0.796) 5.384 1.077 ( 0.000 3.090 -0.715) 3.172 1.077 ( 0.000 3.090 0.715) 3.172 1.277 ( 0.000 -2.105 -1.854) 2.805 1.277 ( 0.000 -2.105 1.854) 2.805 1.309 ( 0.000 -0.078 -3.390) 3.390 1.309 ( 0.000 -0.078 3.390) 3.390 1.485 ( 0.000 8.277 -3.651) 9.047 1.485 ( 0.000 8.277 3.651) 9.047 1.816 ( 0.000 2.709 -2.963) 4.015 1.816 ( 0.000 2.709 2.963) 4.015 1.924 ( 0.000 -0.231 -2.506) 2.517 1.924 ( 0.000 -0.231 2.506) 2.517 2.089 ( 0.000 1.033 -0.051) 1.034 2.089 ( 0.000 1.033 0.051) 1.034 2.188 ( 0.000 0.152 -0.396) 0.425 2.188 ( 0.000 0.152 0.396) 0.425 2.291 ( 0.000 2.044 -2.564) 3.279 2.291 ( 0.000 2.044 2.564) 3.279 2.363 ( 0.000 -2.711 -0.395) 2.740 2.363 ( 0.000 -2.711 0.396) 2.740 2.577 ( 0.000 0.750 -2.683) 2.785 2.577 ( 0.000 0.750 2.683) 2.785 3.070 ( 0.000 -1.814 -3.165) 3.647 3.070 ( 0.000 -1.814 3.165) 3.647 3.118 ( 0.000 -1.803 -1.248) 2.193 3.118 ( 0.000 -1.803 1.248) 2.193 3.436 ( 0.000 -0.701 -1.408) 1.573 3.436 ( 0.000 -0.701 1.408) 1.573 3.511 ( 0.000 0.179 -4.135) 4.139 3.511 ( 0.000 0.179 4.135) 4.139 3.643 ( 0.000 -0.223 -3.074) 3.082 3.643 ( 0.000 -0.223 3.074) 3.082 3.816 ( 0.000 -6.484 -5.853) 8.734 3.816 ( 0.000 -6.484 5.853) 8.734 ======================= Grid point 197 (65/72) ======================= q-point: ( 0.25 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 3.646 4.754 -2.857) 6.637 0.972 ( 3.646 4.754 2.857) 6.637 1.108 ( 2.366 3.425 -2.263) 4.738 1.108 ( 2.366 3.425 2.263) 4.738 1.209 ( -4.107 -0.159 -5.081) 6.535 1.209 ( -4.107 -0.159 5.081) 6.535 1.312 ( -1.218 0.554 -1.656) 2.129 1.312 ( -1.218 0.554 1.656) 2.129 1.535 ( 4.388 6.313 -3.300) 8.366 1.535 ( 4.388 6.313 3.300) 8.366 1.812 ( -0.849 1.651 -2.282) 2.942 1.812 ( -0.849 1.651 2.282) 2.942 1.952 ( 2.464 -0.493 -2.251) 3.374 1.952 ( 2.464 -0.493 2.251) 3.374 2.071 ( -1.397 0.994 -1.177) 2.080 2.071 ( -1.397 0.994 1.177) 2.080 2.213 ( 2.327 -0.516 -2.421) 3.397 2.213 ( 2.327 -0.516 2.421) 3.397 2.295 ( 0.061 0.177 -2.252) 2.260 2.295 ( 0.061 0.177 2.252) 2.260 2.363 ( 0.114 -1.233 -1.686) 2.092 2.363 ( 0.114 -1.233 1.686) 2.092 2.512 ( -5.355 0.745 -2.787) 6.083 2.512 ( -5.355 0.745 2.787) 6.083 3.075 ( 0.301 -1.313 -2.143) 2.532 3.075 ( 0.301 -1.313 2.143) 2.532 3.132 ( 1.023 -2.401 -1.161) 2.856 3.132 ( 1.023 -2.401 1.161) 2.856 3.444 ( 0.738 -0.496 -1.339) 1.607 3.444 ( 0.738 -0.496 1.339) 1.607 3.492 ( -1.417 0.246 -3.104) 3.421 3.492 ( -1.417 0.246 3.104) 3.421 3.686 ( 3.453 -1.802 -6.199) 7.321 3.686 ( 3.453 -1.802 6.199) 7.321 3.802 ( -1.404 -5.994 -6.501) 8.953 3.802 ( -1.404 -5.994 6.501) 8.953 ======================= Grid point 199 (66/72) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.000 4.233 0.000) 4.233 1.029 ( 0.000 4.233 0.000) 4.233 1.120 ( 0.000 2.652 -0.000) 2.652 1.120 ( 0.000 2.652 0.000) 2.652 1.171 ( -0.000 1.794 -0.000) 1.794 1.171 ( 0.000 1.794 0.000) 1.794 1.289 ( 0.000 1.433 -0.000) 1.433 1.289 ( 0.000 1.433 0.000) 1.433 1.601 ( 0.000 6.099 0.000) 6.099 1.601 ( 0.000 6.099 0.000) 6.099 1.792 ( 0.000 -0.087 0.000) 0.087 1.792 ( 0.000 -0.087 0.000) 0.087 1.990 ( -0.000 -1.478 -0.000) 1.478 1.990 ( -0.000 -1.478 0.000) 1.478 2.049 ( 0.000 1.394 -0.000) 1.394 2.049 ( 0.000 1.394 0.000) 1.394 2.259 ( 0.000 -0.100 -0.000) 0.100 2.259 ( 0.000 -0.100 0.000) 0.100 2.287 ( 0.000 -3.544 -0.000) 3.544 2.287 ( -0.000 -3.544 0.000) 3.544 2.369 ( 0.000 0.914 -0.000) 0.914 2.369 ( 0.000 0.914 0.000) 0.914 2.430 ( 0.000 0.956 0.000) 0.956 2.430 ( 0.000 0.956 0.000) 0.956 3.078 ( 0.000 -0.989 0.000) 0.989 3.078 ( 0.000 -0.989 0.000) 0.989 3.144 ( 0.000 -2.831 0.000) 2.831 3.144 ( 0.000 -2.831 0.000) 2.831 3.464 ( -0.000 1.531 0.000) 1.531 3.464 ( 0.000 1.531 0.000) 1.531 3.465 ( -0.000 -1.702 -0.000) 1.702 3.465 ( 0.000 -1.702 -0.000) 1.702 3.754 ( 0.000 -1.400 -0.000) 1.400 3.754 ( 0.000 -1.400 0.000) 1.400 3.759 ( -0.000 -7.272 -0.000) 7.272 3.759 ( -0.000 -7.272 0.000) 7.272 ======================= Grid point 205 (67/72) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.000 3.352 -2.099) 3.955 1.018 ( 0.000 3.352 2.099) 3.955 1.092 ( 0.000 -0.626 -0.599) 0.866 1.092 ( 0.000 -0.626 0.599) 0.866 1.231 ( 0.000 -2.917 -3.480) 4.541 1.231 ( 0.000 -2.917 3.480) 4.541 1.313 ( 0.000 1.110 -1.098) 1.561 1.313 ( 0.000 1.110 1.098) 1.561 1.646 ( 0.000 6.965 -2.561) 7.420 1.646 ( 0.000 6.965 2.561) 7.420 1.836 ( 0.000 -0.033 -1.025) 1.025 1.836 ( 0.000 -0.033 1.025) 1.025 1.930 ( 0.000 0.359 -2.544) 2.570 1.930 ( 0.000 0.359 2.544) 2.570 2.126 ( 0.000 1.675 -0.822) 1.866 2.126 ( 0.000 1.675 0.822) 1.866 2.174 ( 0.000 -1.425 -1.337) 1.954 2.174 ( 0.000 -1.425 1.337) 1.954 2.251 ( 0.000 -3.739 -1.131) 3.906 2.251 ( 0.000 -3.739 1.131) 3.906 2.398 ( 0.000 4.244 -4.875) 6.464 2.398 ( 0.000 4.244 4.875) 6.464 2.589 ( 0.000 0.125 -0.400) 0.419 2.589 ( 0.000 0.125 0.400) 0.419 3.015 ( 0.000 -2.836 -2.083) 3.519 3.015 ( 0.000 -2.836 2.083) 3.519 3.099 ( 0.000 -0.426 -1.100) 1.180 3.099 ( 0.000 -0.426 1.100) 1.180 3.397 ( 0.000 -1.997 -0.875) 2.181 3.397 ( 0.000 -1.997 0.875) 2.181 3.475 ( 0.000 -2.410 -2.605) 3.549 3.475 ( 0.000 -2.410 2.605) 3.549 3.669 ( 0.000 1.924 -4.680) 5.060 3.669 ( 0.000 1.924 4.680) 5.060 3.747 ( 0.000 -1.439 -1.962) 2.433 3.747 ( 0.000 -1.439 1.962) 2.433 ======================= Grid point 207 (68/72) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 2.002 1.966 -3.840) 4.756 1.045 ( 2.002 1.966 3.840) 4.756 1.113 ( 0.895 -1.066 -2.176) 2.583 1.113 ( 0.895 -1.066 2.176) 2.583 1.227 ( 0.750 0.448 -3.946) 4.042 1.227 ( 0.750 0.448 3.946) 4.042 1.317 ( -0.121 0.715 -1.481) 1.649 1.317 ( -0.121 0.715 1.481) 1.649 1.666 ( 2.316 5.880 -2.466) 6.784 1.666 ( 2.316 5.880 2.466) 6.784 1.830 ( -1.054 0.415 -0.942) 1.473 1.830 ( -1.054 0.415 0.942) 1.473 1.951 ( 1.541 0.405 -2.310) 2.806 1.951 ( 1.541 0.405 2.310) 2.806 2.102 ( -1.633 1.189 -1.914) 2.783 2.102 ( -1.633 1.189 1.914) 2.783 2.170 ( -0.218 -3.339 -1.472) 3.655 2.170 ( -0.218 -3.339 1.472) 3.655 2.240 ( -0.889 -3.121 -0.765) 3.334 2.240 ( -0.889 -3.121 0.765) 3.334 2.405 ( 0.651 3.390 -4.226) 5.457 2.405 ( 0.651 3.390 4.226) 5.457 2.529 ( -4.746 0.561 -1.718) 5.079 2.529 ( -4.746 0.561 1.718) 5.079 3.038 ( 1.762 -1.954 -1.525) 3.041 3.038 ( 1.762 -1.954 1.525) 3.041 3.099 ( -0.118 -0.818 -0.694) 1.080 3.099 ( -0.118 -0.818 0.694) 1.080 3.405 ( 0.763 -2.099 -0.958) 2.430 3.405 ( 0.763 -2.099 0.958) 2.430 3.462 ( -1.145 -2.361 -2.220) 3.438 3.462 ( -1.145 -2.361 2.220) 3.438 3.680 ( 0.946 1.101 -4.146) 4.393 3.680 ( 0.946 1.101 4.146) 4.393 3.744 ( -0.334 -1.192 -2.447) 2.743 3.744 ( -0.334 -1.192 2.447) 2.743 ======================= Grid point 209 (69/72) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.000 0.905 0.000) 0.905 1.083 ( 0.000 0.905 0.000) 0.905 1.099 ( -0.000 -1.709 -0.000) 1.709 1.099 ( 0.000 -1.709 -0.000) 1.709 1.258 ( 0.000 3.967 0.000) 3.967 1.258 ( -0.000 3.967 0.000) 3.967 1.305 ( 0.000 0.475 -0.000) 0.475 1.305 ( 0.000 0.475 0.000) 0.475 1.720 ( 0.000 5.189 0.000) 5.189 1.720 ( 0.000 5.189 0.000) 5.189 1.795 ( -0.000 0.337 0.000) 0.337 1.795 ( 0.000 0.337 0.000) 0.337 1.971 ( -0.000 0.029 0.000) 0.029 1.971 ( 0.000 0.029 0.000) 0.029 2.083 ( 0.000 1.300 0.000) 1.300 2.083 ( 0.000 1.300 0.000) 1.300 2.170 ( -0.000 -5.945 -0.000) 5.945 2.170 ( 0.000 -5.945 0.000) 5.945 2.227 ( 0.000 -2.760 -0.000) 2.760 2.227 ( 0.000 -2.760 0.000) 2.760 2.421 ( -0.000 2.868 -0.000) 2.868 2.421 ( 0.000 2.868 0.000) 2.868 2.457 ( 0.000 1.211 0.000) 1.211 2.457 ( 0.000 1.211 0.000) 1.211 3.064 ( -0.000 -0.338 -0.000) 0.338 3.064 ( 0.000 -0.338 0.000) 0.338 3.093 ( 0.000 -1.993 -0.000) 1.993 3.093 ( 0.000 -1.993 0.000) 1.993 3.421 ( -0.000 -1.885 0.000) 1.885 3.421 ( 0.000 -1.885 0.000) 1.885 3.441 ( -0.000 -2.662 -0.000) 2.662 3.441 ( 0.000 -2.662 -0.000) 2.662 3.694 ( 0.000 0.136 -0.000) 0.136 3.694 ( 0.000 0.136 0.000) 0.136 3.738 ( 0.000 -0.746 -0.000) 0.746 3.738 ( 0.000 -0.746 0.000) 0.746 ======================= Grid point 215 (70/72) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 -0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 -0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 -0.000) 0.000 2.174 ( 0.000 -0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 -0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 219 (71/72) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 0.713 0.000 0.000) 0.713 1.060 ( 0.713 0.000 0.000) 0.713 1.101 ( 0.168 0.000 0.000) 0.168 1.101 ( 0.168 0.000 0.000) 0.168 1.226 ( 3.841 0.000 0.000) 3.841 1.226 ( 3.841 0.000 0.000) 3.841 1.331 ( -0.094 0.000 0.000) 0.094 1.331 ( -0.094 0.000 0.000) 0.094 1.736 ( 1.122 -0.000 0.000) 1.122 1.736 ( 1.122 0.000 0.000) 1.122 1.836 ( -0.429 0.000 0.000) 0.429 1.836 ( -0.429 0.000 0.000) 0.429 1.966 ( 2.690 0.000 0.000) 2.690 1.966 ( 2.690 0.000 0.000) 2.690 2.073 ( -3.417 0.000 0.000) 3.417 2.073 ( -3.417 0.000 0.000) 3.417 2.163 ( -0.860 -0.000 -0.000) 0.860 2.163 ( -0.860 -0.000 0.000) 0.860 2.197 ( -1.285 0.000 0.000) 1.285 2.197 ( -1.285 0.000 0.000) 1.285 2.449 ( -0.257 0.000 -0.000) 0.257 2.449 ( -0.257 0.000 0.000) 0.257 2.532 ( -4.115 0.000 0.000) 4.115 2.532 ( -4.115 0.000 0.000) 4.115 3.014 ( 2.654 0.000 0.000) 2.654 3.014 ( 2.654 0.000 0.000) 2.654 3.092 ( -0.479 0.000 0.000) 0.479 3.092 ( -0.479 0.000 0.000) 0.479 3.381 ( 0.674 0.000 0.000) 0.674 3.381 ( 0.674 0.000 0.000) 0.674 3.434 ( -1.240 0.000 0.000) 1.240 3.434 ( -1.240 0.000 0.000) 1.240 3.702 ( 0.589 -0.000 -0.000) 0.589 3.702 ( 0.589 0.000 0.000) 0.589 3.726 ( -0.341 0.000 0.000) 0.341 3.726 ( -0.341 0.000 0.000) 0.341 ======================= Grid point 223 (72/72) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -1.380 -0.016 0.000) 1.380 1.083 ( -1.380 -0.016 0.000) 1.380 1.083 ( 1.380 0.016 0.000) 1.380 1.083 ( 1.380 0.016 0.000) 1.380 1.307 ( -2.360 -0.394 0.000) 2.392 1.307 ( -2.360 -0.394 0.000) 2.392 1.307 ( 2.360 0.394 0.000) 2.392 1.307 ( 2.360 0.394 0.000) 2.392 1.791 ( -2.870 -0.838 0.000) 2.990 1.791 ( -2.870 -0.838 0.000) 2.990 1.791 ( 2.870 0.838 0.000) 2.990 1.791 ( 2.870 0.838 0.000) 2.990 2.018 ( -0.445 -4.648 0.000) 4.669 2.018 ( -0.445 -4.648 0.000) 4.669 2.018 ( 0.445 4.648 0.000) 4.669 2.018 ( 0.445 4.648 0.000) 4.669 2.162 ( -0.271 -2.994 0.000) 3.006 2.162 ( -0.271 -2.994 0.000) 3.006 2.162 ( 0.271 2.994 -0.000) 3.006 2.162 ( 0.271 2.994 0.000) 3.006 2.463 ( -1.502 -0.605 0.000) 1.619 2.463 ( -1.502 -0.605 0.000) 1.619 2.463 ( 1.502 0.605 0.000) 1.619 2.463 ( 1.502 0.605 0.000) 1.619 3.066 ( -1.747 -0.337 0.000) 1.779 3.066 ( -1.747 -0.337 0.000) 1.779 3.066 ( 1.747 0.337 -0.000) 1.779 3.066 ( 1.747 0.337 0.000) 1.779 3.404 ( -1.209 -0.278 -0.000) 1.241 3.404 ( -1.209 -0.278 0.000) 1.241 3.404 ( 1.209 0.278 0.000) 1.241 3.404 ( 1.209 0.278 0.000) 1.241 3.716 ( -0.150 -1.324 -0.000) 1.333 3.716 ( -0.150 -1.324 0.000) 1.333 3.716 ( 0.150 1.324 -0.000) 1.333 3.716 ( 0.150 1.324 0.000) 1.333 =================== 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 3/8640 10.0 51.294 68.896 52.096 0.000 0.000 -0.000 3/8640 20.0 13.762 18.238 15.154 0.000 0.000 -0.000 3/8640 30.0 6.795 9.088 7.743 0.000 0.000 -0.000 3/8640 40.0 4.382 5.892 5.082 0.000 0.000 -0.000 3/8640 50.0 3.229 4.362 3.783 0.000 0.000 -0.000 3/8640 60.0 2.564 3.479 3.023 0.000 0.000 -0.000 3/8640 70.0 2.133 2.904 2.525 0.000 0.000 -0.000 3/8640 80.0 1.829 2.498 2.173 0.000 0.000 -0.000 3/8640 90.0 1.604 2.195 1.909 0.000 0.000 -0.000 3/8640 100.0 1.429 1.960 1.704 0.000 0.000 -0.000 3/8640 110.0 1.290 1.771 1.540 0.000 0.000 -0.000 3/8640 120.0 1.175 1.617 1.405 0.000 0.000 -0.000 3/8640 130.0 1.080 1.487 1.292 0.000 0.000 -0.000 3/8640 140.0 1.000 1.377 1.196 0.000 0.000 -0.000 3/8640 150.0 0.930 1.283 1.114 0.000 0.000 -0.000 3/8640 160.0 0.870 1.201 1.043 0.000 0.000 -0.000 3/8640 170.0 0.818 1.129 0.980 0.000 0.000 -0.000 3/8640 180.0 0.771 1.065 0.924 0.000 0.000 -0.000 3/8640 190.0 0.729 1.008 0.875 0.000 0.000 -0.000 3/8640 200.0 0.692 0.957 0.830 0.000 0.000 -0.000 3/8640 210.0 0.659 0.910 0.790 0.000 0.000 -0.000 3/8640 220.0 0.628 0.868 0.754 0.000 0.000 -0.000 3/8640 230.0 0.600 0.830 0.720 0.000 0.000 -0.000 3/8640 240.0 0.575 0.795 0.690 0.000 0.000 -0.000 3/8640 250.0 0.552 0.763 0.662 0.000 0.000 -0.000 3/8640 260.0 0.530 0.734 0.636 0.000 0.000 -0.000 3/8640 270.0 0.510 0.706 0.613 0.000 0.000 -0.000 3/8640 280.0 0.492 0.681 0.590 0.000 0.000 -0.000 3/8640 290.0 0.475 0.657 0.570 0.000 0.000 -0.000 3/8640 300.0 0.459 0.635 0.551 0.000 0.000 -0.000 3/8640 310.0 0.444 0.615 0.533 0.000 0.000 -0.000 3/8640 320.0 0.430 0.595 0.516 0.000 0.000 -0.000 3/8640 330.0 0.417 0.577 0.500 0.000 0.000 -0.000 3/8640 340.0 0.404 0.560 0.486 0.000 0.000 -0.000 3/8640 350.0 0.393 0.544 0.472 0.000 0.000 -0.000 3/8640 360.0 0.382 0.529 0.459 0.000 0.000 -0.000 3/8640 370.0 0.371 0.514 0.446 0.000 0.000 -0.000 3/8640 380.0 0.362 0.501 0.434 0.000 0.000 -0.000 3/8640 390.0 0.352 0.488 0.423 0.000 0.000 -0.000 3/8640 400.0 0.343 0.476 0.412 0.000 0.000 -0.000 3/8640 410.0 0.335 0.464 0.402 0.000 0.000 -0.000 3/8640 420.0 0.327 0.453 0.393 0.000 0.000 -0.000 3/8640 430.0 0.319 0.442 0.384 0.000 0.000 -0.000 3/8640 440.0 0.312 0.432 0.375 0.000 0.000 -0.000 3/8640 450.0 0.305 0.423 0.366 0.000 0.000 -0.000 3/8640 460.0 0.298 0.413 0.358 0.000 0.000 -0.000 3/8640 470.0 0.292 0.405 0.351 0.000 0.000 -0.000 3/8640 480.0 0.286 0.396 0.343 0.000 0.000 -0.000 3/8640 490.0 0.280 0.388 0.336 0.000 0.000 -0.000 3/8640 500.0 0.274 0.380 0.330 0.000 0.000 -0.000 3/8640 510.0 0.269 0.373 0.323 0.000 0.000 -0.000 3/8640 520.0 0.264 0.366 0.317 0.000 0.000 -0.000 3/8640 530.0 0.259 0.359 0.311 0.000 0.000 -0.000 3/8640 540.0 0.254 0.352 0.305 0.000 0.000 -0.000 3/8640 550.0 0.249 0.346 0.300 0.000 0.000 -0.000 3/8640 560.0 0.245 0.340 0.294 0.000 0.000 -0.000 3/8640 570.0 0.241 0.334 0.289 0.000 0.000 -0.000 3/8640 580.0 0.236 0.328 0.284 0.000 0.000 -0.000 3/8640 590.0 0.232 0.322 0.279 0.000 0.000 -0.000 3/8640 600.0 0.229 0.317 0.275 0.000 0.000 -0.000 3/8640 610.0 0.225 0.312 0.270 0.000 0.000 -0.000 3/8640 620.0 0.221 0.307 0.266 0.000 0.000 -0.000 3/8640 630.0 0.218 0.302 0.262 0.000 0.000 -0.000 3/8640 640.0 0.214 0.297 0.257 0.000 0.000 -0.000 3/8640 650.0 0.211 0.292 0.254 0.000 0.000 -0.000 3/8640 660.0 0.208 0.288 0.250 0.000 0.000 -0.000 3/8640 670.0 0.205 0.284 0.246 0.000 0.000 -0.000 3/8640 680.0 0.202 0.280 0.242 0.000 0.000 -0.000 3/8640 690.0 0.199 0.275 0.239 0.000 0.000 -0.000 3/8640 700.0 0.196 0.272 0.235 0.000 0.000 -0.000 3/8640 710.0 0.193 0.268 0.232 0.000 0.000 -0.000 3/8640 720.0 0.190 0.264 0.229 0.000 0.000 -0.000 3/8640 730.0 0.188 0.260 0.226 0.000 0.000 -0.000 3/8640 740.0 0.185 0.257 0.223 0.000 0.000 -0.000 3/8640 750.0 0.183 0.253 0.220 0.000 0.000 -0.000 3/8640 760.0 0.180 0.250 0.217 0.000 0.000 -0.000 3/8640 770.0 0.178 0.247 0.214 0.000 0.000 -0.000 3/8640 780.0 0.176 0.244 0.211 0.000 0.000 -0.000 3/8640 790.0 0.174 0.241 0.209 0.000 0.000 -0.000 3/8640 800.0 0.171 0.238 0.206 0.000 0.000 -0.000 3/8640 810.0 0.169 0.235 0.203 0.000 0.000 -0.000 3/8640 820.0 0.167 0.232 0.201 0.000 0.000 -0.000 3/8640 830.0 0.165 0.229 0.198 0.000 0.000 -0.000 3/8640 840.0 0.163 0.226 0.196 0.000 0.000 -0.000 3/8640 850.0 0.161 0.224 0.194 0.000 0.000 -0.000 3/8640 860.0 0.159 0.221 0.192 0.000 0.000 -0.000 3/8640 870.0 0.158 0.218 0.189 0.000 0.000 -0.000 3/8640 880.0 0.156 0.216 0.187 0.000 0.000 -0.000 3/8640 890.0 0.154 0.214 0.185 0.000 0.000 -0.000 3/8640 900.0 0.152 0.211 0.183 0.000 0.000 -0.000 3/8640 910.0 0.151 0.209 0.181 0.000 0.000 -0.000 3/8640 920.0 0.149 0.207 0.179 0.000 0.000 -0.000 3/8640 930.0 0.147 0.204 0.177 0.000 0.000 -0.000 3/8640 940.0 0.146 0.202 0.175 0.000 0.000 -0.000 3/8640 950.0 0.144 0.200 0.173 0.000 0.000 -0.000 3/8640 960.0 0.143 0.198 0.172 0.000 0.000 -0.000 3/8640 970.0 0.141 0.196 0.170 0.000 0.000 -0.000 3/8640 980.0 0.140 0.194 0.168 0.000 0.000 -0.000 3/8640 990.0 0.138 0.192 0.166 0.000 0.000 -0.000 3/8640 1000.0 0.137 0.190 0.165 0.000 0.000 -0.000 3/8640 Thermal conductivity related properties were written into "kappa-m4106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:00:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|