----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:58:48]------------------------- 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 8.535034270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.291290389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.291115300000000 Atomic positions (fractional): *1 Cs 0.47605943516645 0.75000000000000 0.17024963128404 132.905 2 Cs 0.52394056483355 0.25000000000000 0.82975036871596 132.905 3 Cs 0.97605943516645 0.75000000000000 0.32975036871596 132.905 4 Cs 0.02394056483355 0.25000000000000 0.67024963128404 132.905 *5 Cs 0.35624797169583 0.75000000000000 0.57454928590288 132.905 6 Cs 0.64375202830417 0.25000000000000 0.42545071409712 132.905 7 Cs 0.85624797169583 0.75000000000000 0.92545071409712 132.905 8 Cs 0.14375202830417 0.25000000000000 0.07454928590288 132.905 *9 S 0.25536661293858 0.75000000000000 0.88989212360365 32.065 10 S 0.74463338706142 0.25000000000000 0.11010787639635 32.065 11 S 0.75536661293858 0.75000000000000 0.61010787639635 32.065 12 S 0.24463338706142 0.25000000000000 0.38989212360365 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.535034270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.291290389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.291115300000000 Atomic positions (fractional): *1 Cs 0.47605943516645 0.75000000000000 0.17024963128404 132.905 > 1 2 Cs 0.52394056483355 0.25000000000000 0.82975036871596 132.905 > 2 3 Cs 0.97605943516645 0.75000000000000 0.32975036871596 132.905 > 3 4 Cs 0.02394056483355 0.25000000000000 0.67024963128404 132.905 > 4 *5 Cs 0.35624797169583 0.75000000000000 0.57454928590288 132.905 > 5 6 Cs 0.64375202830417 0.25000000000000 0.42545071409712 132.905 > 6 7 Cs 0.85624797169583 0.75000000000000 0.92545071409712 132.905 > 7 8 Cs 0.14375202830417 0.25000000000000 0.07454928590288 132.905 > 8 *9 S 0.25536661293858 0.75000000000000 0.88989212360365 32.065 > 9 10 S 0.74463338706142 0.25000000000000 0.11010787639635 32.065 > 10 11 S 0.75536661293858 0.75000000000000 0.61010787639635 32.065 > 11 12 S 0.24463338706142 0.25000000000000 0.38989212360365 32.065 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.070068540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.873871169999996 0.000000000000000 c 0.000000000000000 0.000000000000000 20.582230599999999 Atomic positions (fractional): *1 Cs 0.23802971758322 0.25000000000000 0.08512481564202 132.905 > 1 2 Cs 0.73802971758322 0.25000000000000 0.08512481564202 132.905 > 1 3 Cs 0.23802971758322 0.58333333333333 0.08512481564202 132.905 > 1 4 Cs 0.73802971758322 0.58333333333333 0.08512481564202 132.905 > 1 5 Cs 0.23802971758322 0.91666666666667 0.08512481564202 132.905 > 1 6 Cs 0.73802971758322 0.91666666666667 0.08512481564202 132.905 > 1 7 Cs 0.23802971758322 0.25000000000000 0.58512481564202 132.905 > 1 8 Cs 0.73802971758322 0.25000000000000 0.58512481564202 132.905 > 1 9 Cs 0.23802971758322 0.58333333333333 0.58512481564202 132.905 > 1 10 Cs 0.73802971758322 0.58333333333333 0.58512481564202 132.905 > 1 11 Cs 0.23802971758322 0.91666666666667 0.58512481564202 132.905 > 1 12 Cs 0.73802971758322 0.91666666666667 0.58512481564202 132.905 > 1 13 Cs 0.26197028241678 0.08333333333333 0.41487518435798 132.905 > 2 14 Cs 0.76197028241678 0.08333333333333 0.41487518435798 132.905 > 2 15 Cs 0.26197028241678 0.41666666666667 0.41487518435798 132.905 > 2 16 Cs 0.76197028241678 0.41666666666667 0.41487518435798 132.905 > 2 17 Cs 0.26197028241678 0.75000000000000 0.41487518435798 132.905 > 2 18 Cs 0.76197028241678 0.75000000000000 0.41487518435798 132.905 > 2 19 Cs 0.26197028241678 0.08333333333333 0.91487518435798 132.905 > 2 20 Cs 0.76197028241678 0.08333333333333 0.91487518435798 132.905 > 2 21 Cs 0.26197028241678 0.41666666666667 0.91487518435798 132.905 > 2 22 Cs 0.76197028241678 0.41666666666667 0.91487518435798 132.905 > 2 23 Cs 0.26197028241678 0.75000000000000 0.91487518435798 132.905 > 2 24 Cs 0.76197028241678 0.75000000000000 0.91487518435798 132.905 > 2 25 Cs 0.48802971758322 0.25000000000000 0.16487518435798 132.905 > 3 26 Cs 0.98802971758322 0.25000000000000 0.16487518435798 132.905 > 3 27 Cs 0.48802971758322 0.58333333333333 0.16487518435798 132.905 > 3 28 Cs 0.98802971758322 0.58333333333333 0.16487518435798 132.905 > 3 29 Cs 0.48802971758322 0.91666666666667 0.16487518435798 132.905 > 3 30 Cs 0.98802971758322 0.91666666666667 0.16487518435798 132.905 > 3 31 Cs 0.48802971758322 0.25000000000000 0.66487518435798 132.905 > 3 32 Cs 0.98802971758322 0.25000000000000 0.66487518435798 132.905 > 3 33 Cs 0.48802971758322 0.58333333333333 0.66487518435798 132.905 > 3 34 Cs 0.98802971758322 0.58333333333333 0.66487518435798 132.905 > 3 35 Cs 0.48802971758322 0.91666666666667 0.66487518435798 132.905 > 3 36 Cs 0.98802971758322 0.91666666666667 0.66487518435798 132.905 > 3 37 Cs 0.01197028241678 0.08333333333333 0.33512481564202 132.905 > 4 38 Cs 0.51197028241678 0.08333333333333 0.33512481564202 132.905 > 4 39 Cs 0.01197028241678 0.41666666666667 0.33512481564202 132.905 > 4 40 Cs 0.51197028241678 0.41666666666667 0.33512481564202 132.905 > 4 41 Cs 0.01197028241678 0.75000000000000 0.33512481564202 132.905 > 4 42 Cs 0.51197028241678 0.75000000000000 0.33512481564202 132.905 > 4 43 Cs 0.01197028241678 0.08333333333333 0.83512481564202 132.905 > 4 44 Cs 0.51197028241678 0.08333333333333 0.83512481564202 132.905 > 4 45 Cs 0.01197028241678 0.41666666666667 0.83512481564202 132.905 > 4 46 Cs 0.51197028241678 0.41666666666667 0.83512481564202 132.905 > 4 47 Cs 0.01197028241678 0.75000000000000 0.83512481564202 132.905 > 4 48 Cs 0.51197028241678 0.75000000000000 0.83512481564202 132.905 > 4 *49 Cs 0.17812398584791 0.25000000000000 0.28727464295144 132.905 > 5 50 Cs 0.67812398584791 0.25000000000000 0.28727464295144 132.905 > 5 51 Cs 0.17812398584791 0.58333333333333 0.28727464295144 132.905 > 5 52 Cs 0.67812398584791 0.58333333333333 0.28727464295144 132.905 > 5 53 Cs 0.17812398584791 0.91666666666667 0.28727464295144 132.905 > 5 54 Cs 0.67812398584791 0.91666666666667 0.28727464295144 132.905 > 5 55 Cs 0.17812398584791 0.25000000000000 0.78727464295144 132.905 > 5 56 Cs 0.67812398584791 0.25000000000000 0.78727464295144 132.905 > 5 57 Cs 0.17812398584791 0.58333333333333 0.78727464295144 132.905 > 5 58 Cs 0.67812398584791 0.58333333333333 0.78727464295144 132.905 > 5 59 Cs 0.17812398584791 0.91666666666667 0.78727464295144 132.905 > 5 60 Cs 0.67812398584791 0.91666666666667 0.78727464295144 132.905 > 5 61 Cs 0.32187601415209 0.08333333333333 0.21272535704856 132.905 > 6 62 Cs 0.82187601415209 0.08333333333333 0.21272535704856 132.905 > 6 63 Cs 0.32187601415209 0.41666666666667 0.21272535704856 132.905 > 6 64 Cs 0.82187601415209 0.41666666666667 0.21272535704856 132.905 > 6 65 Cs 0.32187601415209 0.75000000000000 0.21272535704856 132.905 > 6 66 Cs 0.82187601415209 0.75000000000000 0.21272535704856 132.905 > 6 67 Cs 0.32187601415209 0.08333333333333 0.71272535704856 132.905 > 6 68 Cs 0.82187601415209 0.08333333333333 0.71272535704856 132.905 > 6 69 Cs 0.32187601415209 0.41666666666667 0.71272535704856 132.905 > 6 70 Cs 0.82187601415209 0.41666666666667 0.71272535704856 132.905 > 6 71 Cs 0.32187601415209 0.75000000000000 0.71272535704856 132.905 > 6 72 Cs 0.82187601415209 0.75000000000000 0.71272535704856 132.905 > 6 73 Cs 0.42812398584791 0.25000000000000 0.46272535704856 132.905 > 7 74 Cs 0.92812398584791 0.25000000000000 0.46272535704856 132.905 > 7 75 Cs 0.42812398584791 0.58333333333333 0.46272535704856 132.905 > 7 76 Cs 0.92812398584791 0.58333333333333 0.46272535704856 132.905 > 7 77 Cs 0.42812398584791 0.91666666666667 0.46272535704856 132.905 > 7 78 Cs 0.92812398584791 0.91666666666667 0.46272535704856 132.905 > 7 79 Cs 0.42812398584791 0.25000000000000 0.96272535704856 132.905 > 7 80 Cs 0.92812398584791 0.25000000000000 0.96272535704856 132.905 > 7 81 Cs 0.42812398584791 0.58333333333333 0.96272535704856 132.905 > 7 82 Cs 0.92812398584791 0.58333333333333 0.96272535704856 132.905 > 7 83 Cs 0.42812398584791 0.91666666666667 0.96272535704856 132.905 > 7 84 Cs 0.92812398584791 0.91666666666667 0.96272535704856 132.905 > 7 85 Cs 0.07187601415209 0.08333333333333 0.03727464295144 132.905 > 8 86 Cs 0.57187601415209 0.08333333333333 0.03727464295144 132.905 > 8 87 Cs 0.07187601415209 0.41666666666667 0.03727464295144 132.905 > 8 88 Cs 0.57187601415209 0.41666666666667 0.03727464295144 132.905 > 8 89 Cs 0.07187601415209 0.75000000000000 0.03727464295144 132.905 > 8 90 Cs 0.57187601415209 0.75000000000000 0.03727464295144 132.905 > 8 91 Cs 0.07187601415209 0.08333333333333 0.53727464295144 132.905 > 8 92 Cs 0.57187601415209 0.08333333333333 0.53727464295144 132.905 > 8 93 Cs 0.07187601415209 0.41666666666667 0.53727464295144 132.905 > 8 94 Cs 0.57187601415209 0.41666666666667 0.53727464295144 132.905 > 8 95 Cs 0.07187601415209 0.75000000000000 0.53727464295144 132.905 > 8 96 Cs 0.57187601415209 0.75000000000000 0.53727464295144 132.905 > 8 *97 S 0.12768330646929 0.25000000000000 0.44494606180183 32.065 > 9 98 S 0.62768330646929 0.25000000000000 0.44494606180183 32.065 > 9 99 S 0.12768330646929 0.58333333333333 0.44494606180183 32.065 > 9 100 S 0.62768330646929 0.58333333333333 0.44494606180183 32.065 > 9 101 S 0.12768330646929 0.91666666666667 0.44494606180183 32.065 > 9 102 S 0.62768330646929 0.91666666666667 0.44494606180183 32.065 > 9 103 S 0.12768330646929 0.25000000000000 0.94494606180183 32.065 > 9 104 S 0.62768330646929 0.25000000000000 0.94494606180183 32.065 > 9 105 S 0.12768330646929 0.58333333333333 0.94494606180183 32.065 > 9 106 S 0.62768330646929 0.58333333333333 0.94494606180183 32.065 > 9 107 S 0.12768330646929 0.91666666666667 0.94494606180183 32.065 > 9 108 S 0.62768330646929 0.91666666666667 0.94494606180183 32.065 > 9 109 S 0.37231669353071 0.08333333333333 0.05505393819817 32.065 > 10 110 S 0.87231669353071 0.08333333333333 0.05505393819817 32.065 > 10 111 S 0.37231669353071 0.41666666666667 0.05505393819817 32.065 > 10 112 S 0.87231669353071 0.41666666666667 0.05505393819817 32.065 > 10 113 S 0.37231669353071 0.75000000000000 0.05505393819817 32.065 > 10 114 S 0.87231669353071 0.75000000000000 0.05505393819817 32.065 > 10 115 S 0.37231669353071 0.08333333333333 0.55505393819817 32.065 > 10 116 S 0.87231669353071 0.08333333333333 0.55505393819817 32.065 > 10 117 S 0.37231669353071 0.41666666666667 0.55505393819817 32.065 > 10 118 S 0.87231669353071 0.41666666666667 0.55505393819817 32.065 > 10 119 S 0.37231669353071 0.75000000000000 0.55505393819817 32.065 > 10 120 S 0.87231669353071 0.75000000000000 0.55505393819817 32.065 > 10 121 S 0.37768330646929 0.25000000000000 0.30505393819817 32.065 > 11 122 S 0.87768330646929 0.25000000000000 0.30505393819817 32.065 > 11 123 S 0.37768330646929 0.58333333333333 0.30505393819817 32.065 > 11 124 S 0.87768330646929 0.58333333333333 0.30505393819817 32.065 > 11 125 S 0.37768330646929 0.91666666666667 0.30505393819817 32.065 > 11 126 S 0.87768330646929 0.91666666666667 0.30505393819817 32.065 > 11 127 S 0.37768330646929 0.25000000000000 0.80505393819817 32.065 > 11 128 S 0.87768330646929 0.25000000000000 0.80505393819817 32.065 > 11 129 S 0.37768330646929 0.58333333333333 0.80505393819817 32.065 > 11 130 S 0.87768330646929 0.58333333333333 0.80505393819817 32.065 > 11 131 S 0.37768330646929 0.91666666666667 0.80505393819817 32.065 > 11 132 S 0.87768330646929 0.91666666666667 0.80505393819817 32.065 > 11 133 S 0.12231669353071 0.08333333333333 0.19494606180183 32.065 > 12 134 S 0.62231669353071 0.08333333333333 0.19494606180183 32.065 > 12 135 S 0.12231669353071 0.41666666666667 0.19494606180183 32.065 > 12 136 S 0.62231669353071 0.41666666666667 0.19494606180183 32.065 > 12 137 S 0.12231669353071 0.75000000000000 0.19494606180183 32.065 > 12 138 S 0.62231669353071 0.75000000000000 0.19494606180183 32.065 > 12 139 S 0.12231669353071 0.08333333333333 0.69494606180183 32.065 > 12 140 S 0.62231669353071 0.08333333333333 0.69494606180183 32.065 > 12 141 S 0.12231669353071 0.41666666666667 0.69494606180183 32.065 > 12 142 S 0.62231669353071 0.41666666666667 0.69494606180183 32.065 > 12 143 S 0.12231669353071 0.75000000000000 0.69494606180183 32.065 > 12 144 S 0.62231669353071 0.75000000000000 0.69494606180183 32.065 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2501758 0.0000000 0.0000000 0.0000000 4.1239481 0.0000000 0.0000000 0.0000000 4.2682604 -------------------------- Born effective charges -------------------------- 1 Cs 1.2877127 0.0000000 0.0020442 0.0000000 1.3264948 0.0000000 -0.0213849 0.0000000 1.1880251 2 Cs 1.2877127 0.0000000 0.0020442 0.0000000 1.3264948 0.0000000 -0.0213849 0.0000000 1.1880251 3 Cs 1.2877127 0.0000000 -0.0020442 0.0000000 1.3264948 0.0000000 0.0213849 0.0000000 1.1880251 4 Cs 1.2877127 0.0000000 -0.0020442 0.0000000 1.3264948 0.0000000 0.0213849 0.0000000 1.1880251 5 Cs 1.1049981 0.0000000 0.0809099 0.0000000 1.0332663 0.0000000 0.0798650 0.0000000 1.2258666 6 Cs 1.1049981 0.0000000 0.0809099 0.0000000 1.0332663 0.0000000 0.0798650 0.0000000 1.2258666 7 Cs 1.1049981 0.0000000 -0.0809099 0.0000000 1.0332663 0.0000000 -0.0798650 0.0000000 1.2258666 8 Cs 1.1049981 0.0000000 -0.0809099 0.0000000 1.0332663 0.0000000 -0.0798650 0.0000000 1.2258666 9 S -2.3927107 0.0000000 0.0240465 0.0000000 -2.3597611 0.0000000 0.0890332 0.0000000 -2.4138917 10 S -2.3927107 0.0000000 0.0240465 0.0000000 -2.3597611 0.0000000 0.0890332 0.0000000 -2.4138917 11 S -2.3927107 0.0000000 -0.0240465 0.0000000 -2.3597611 0.0000000 -0.0890332 0.0000000 -2.4138917 12 S -2.3927107 0.0000000 -0.0240465 0.0000000 -2.3597611 0.0000000 -0.0890332 0.0000000 -2.4138917 ---------------------------------------------------------------------------- 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: 1.525 Solver_block: 200 / 240 - Time: 1.526 Solver_block: 240 / 240 - Time: 0.704 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.824 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:59:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:59:08]------------------------- 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 8.535034270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.291290389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.291115300000000 Atomic positions (fractional): 1 Cs 0.47605943516645 0.75000000000000 0.17024963128404 132.905 2 Cs 0.52394056483355 0.25000000000000 0.82975036871596 132.905 3 Cs 0.97605943516645 0.75000000000000 0.32975036871596 132.905 4 Cs 0.02394056483355 0.25000000000000 0.67024963128404 132.905 5 Cs 0.35624797169583 0.75000000000000 0.57454928590288 132.905 6 Cs 0.64375202830417 0.25000000000000 0.42545071409712 132.905 7 Cs 0.85624797169583 0.75000000000000 0.92545071409712 132.905 8 Cs 0.14375202830417 0.25000000000000 0.07454928590288 132.905 9 S 0.25536661293858 0.75000000000000 0.88989212360365 32.065 10 S 0.74463338706142 0.25000000000000 0.11010787639635 32.065 11 S 0.75536661293858 0.75000000000000 0.61010787639635 32.065 12 S 0.24463338706142 0.25000000000000 0.38989212360365 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.070068540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.873871169999996 0.000000000000000 c 0.000000000000000 0.000000000000000 20.582230599999999 Atomic positions (fractional): 1 Cs 0.23802971758322 0.25000000000000 0.08512481564202 132.905 > 1 2 Cs 0.73802971758322 0.25000000000000 0.08512481564202 132.905 > 1 3 Cs 0.23802971758322 0.58333333333333 0.08512481564202 132.905 > 1 4 Cs 0.73802971758322 0.58333333333333 0.08512481564202 132.905 > 1 5 Cs 0.23802971758322 0.91666666666667 0.08512481564202 132.905 > 1 6 Cs 0.73802971758322 0.91666666666667 0.08512481564202 132.905 > 1 7 Cs 0.23802971758322 0.25000000000000 0.58512481564202 132.905 > 1 8 Cs 0.73802971758322 0.25000000000000 0.58512481564202 132.905 > 1 9 Cs 0.23802971758322 0.58333333333333 0.58512481564202 132.905 > 1 10 Cs 0.73802971758322 0.58333333333333 0.58512481564202 132.905 > 1 11 Cs 0.23802971758322 0.91666666666667 0.58512481564202 132.905 > 1 12 Cs 0.73802971758322 0.91666666666667 0.58512481564202 132.905 > 1 13 Cs 0.26197028241678 0.08333333333333 0.41487518435798 132.905 > 13 14 Cs 0.76197028241678 0.08333333333333 0.41487518435798 132.905 > 13 15 Cs 0.26197028241678 0.41666666666667 0.41487518435798 132.905 > 13 16 Cs 0.76197028241678 0.41666666666667 0.41487518435798 132.905 > 13 17 Cs 0.26197028241678 0.75000000000000 0.41487518435798 132.905 > 13 18 Cs 0.76197028241678 0.75000000000000 0.41487518435798 132.905 > 13 19 Cs 0.26197028241678 0.08333333333333 0.91487518435798 132.905 > 13 20 Cs 0.76197028241678 0.08333333333333 0.91487518435798 132.905 > 13 21 Cs 0.26197028241678 0.41666666666667 0.91487518435798 132.905 > 13 22 Cs 0.76197028241678 0.41666666666667 0.91487518435798 132.905 > 13 23 Cs 0.26197028241678 0.75000000000000 0.91487518435798 132.905 > 13 24 Cs 0.76197028241678 0.75000000000000 0.91487518435798 132.905 > 13 25 Cs 0.48802971758322 0.25000000000000 0.16487518435798 132.905 > 25 26 Cs 0.98802971758322 0.25000000000000 0.16487518435798 132.905 > 25 27 Cs 0.48802971758322 0.58333333333333 0.16487518435798 132.905 > 25 28 Cs 0.98802971758322 0.58333333333333 0.16487518435798 132.905 > 25 29 Cs 0.48802971758322 0.91666666666667 0.16487518435798 132.905 > 25 30 Cs 0.98802971758322 0.91666666666667 0.16487518435798 132.905 > 25 31 Cs 0.48802971758322 0.25000000000000 0.66487518435798 132.905 > 25 32 Cs 0.98802971758322 0.25000000000000 0.66487518435798 132.905 > 25 33 Cs 0.48802971758322 0.58333333333333 0.66487518435798 132.905 > 25 34 Cs 0.98802971758322 0.58333333333333 0.66487518435798 132.905 > 25 35 Cs 0.48802971758322 0.91666666666667 0.66487518435798 132.905 > 25 36 Cs 0.98802971758322 0.91666666666667 0.66487518435798 132.905 > 25 37 Cs 0.01197028241678 0.08333333333333 0.33512481564202 132.905 > 37 38 Cs 0.51197028241678 0.08333333333333 0.33512481564202 132.905 > 37 39 Cs 0.01197028241678 0.41666666666667 0.33512481564202 132.905 > 37 40 Cs 0.51197028241678 0.41666666666667 0.33512481564202 132.905 > 37 41 Cs 0.01197028241678 0.75000000000000 0.33512481564202 132.905 > 37 42 Cs 0.51197028241678 0.75000000000000 0.33512481564202 132.905 > 37 43 Cs 0.01197028241678 0.08333333333333 0.83512481564202 132.905 > 37 44 Cs 0.51197028241678 0.08333333333333 0.83512481564202 132.905 > 37 45 Cs 0.01197028241678 0.41666666666667 0.83512481564202 132.905 > 37 46 Cs 0.51197028241678 0.41666666666667 0.83512481564202 132.905 > 37 47 Cs 0.01197028241678 0.75000000000000 0.83512481564202 132.905 > 37 48 Cs 0.51197028241678 0.75000000000000 0.83512481564202 132.905 > 37 49 Cs 0.17812398584791 0.25000000000000 0.28727464295144 132.905 > 49 50 Cs 0.67812398584791 0.25000000000000 0.28727464295144 132.905 > 49 51 Cs 0.17812398584791 0.58333333333333 0.28727464295144 132.905 > 49 52 Cs 0.67812398584791 0.58333333333333 0.28727464295144 132.905 > 49 53 Cs 0.17812398584791 0.91666666666667 0.28727464295144 132.905 > 49 54 Cs 0.67812398584791 0.91666666666667 0.28727464295144 132.905 > 49 55 Cs 0.17812398584791 0.25000000000000 0.78727464295144 132.905 > 49 56 Cs 0.67812398584791 0.25000000000000 0.78727464295144 132.905 > 49 57 Cs 0.17812398584791 0.58333333333333 0.78727464295144 132.905 > 49 58 Cs 0.67812398584791 0.58333333333333 0.78727464295144 132.905 > 49 59 Cs 0.17812398584791 0.91666666666667 0.78727464295144 132.905 > 49 60 Cs 0.67812398584791 0.91666666666667 0.78727464295144 132.905 > 49 61 Cs 0.32187601415209 0.08333333333333 0.21272535704856 132.905 > 61 62 Cs 0.82187601415209 0.08333333333333 0.21272535704856 132.905 > 61 63 Cs 0.32187601415209 0.41666666666667 0.21272535704856 132.905 > 61 64 Cs 0.82187601415209 0.41666666666667 0.21272535704856 132.905 > 61 65 Cs 0.32187601415209 0.75000000000000 0.21272535704856 132.905 > 61 66 Cs 0.82187601415209 0.75000000000000 0.21272535704856 132.905 > 61 67 Cs 0.32187601415209 0.08333333333333 0.71272535704856 132.905 > 61 68 Cs 0.82187601415209 0.08333333333333 0.71272535704856 132.905 > 61 69 Cs 0.32187601415209 0.41666666666667 0.71272535704856 132.905 > 61 70 Cs 0.82187601415209 0.41666666666667 0.71272535704856 132.905 > 61 71 Cs 0.32187601415209 0.75000000000000 0.71272535704856 132.905 > 61 72 Cs 0.82187601415209 0.75000000000000 0.71272535704856 132.905 > 61 73 Cs 0.42812398584791 0.25000000000000 0.46272535704856 132.905 > 73 74 Cs 0.92812398584791 0.25000000000000 0.46272535704856 132.905 > 73 75 Cs 0.42812398584791 0.58333333333333 0.46272535704856 132.905 > 73 76 Cs 0.92812398584791 0.58333333333333 0.46272535704856 132.905 > 73 77 Cs 0.42812398584791 0.91666666666667 0.46272535704856 132.905 > 73 78 Cs 0.92812398584791 0.91666666666667 0.46272535704856 132.905 > 73 79 Cs 0.42812398584791 0.25000000000000 0.96272535704856 132.905 > 73 80 Cs 0.92812398584791 0.25000000000000 0.96272535704856 132.905 > 73 81 Cs 0.42812398584791 0.58333333333333 0.96272535704856 132.905 > 73 82 Cs 0.92812398584791 0.58333333333333 0.96272535704856 132.905 > 73 83 Cs 0.42812398584791 0.91666666666667 0.96272535704856 132.905 > 73 84 Cs 0.92812398584791 0.91666666666667 0.96272535704856 132.905 > 73 85 Cs 0.07187601415209 0.08333333333333 0.03727464295144 132.905 > 85 86 Cs 0.57187601415209 0.08333333333333 0.03727464295144 132.905 > 85 87 Cs 0.07187601415209 0.41666666666667 0.03727464295144 132.905 > 85 88 Cs 0.57187601415209 0.41666666666667 0.03727464295144 132.905 > 85 89 Cs 0.07187601415209 0.75000000000000 0.03727464295144 132.905 > 85 90 Cs 0.57187601415209 0.75000000000000 0.03727464295144 132.905 > 85 91 Cs 0.07187601415209 0.08333333333333 0.53727464295144 132.905 > 85 92 Cs 0.57187601415209 0.08333333333333 0.53727464295144 132.905 > 85 93 Cs 0.07187601415209 0.41666666666667 0.53727464295144 132.905 > 85 94 Cs 0.57187601415209 0.41666666666667 0.53727464295144 132.905 > 85 95 Cs 0.07187601415209 0.75000000000000 0.53727464295144 132.905 > 85 96 Cs 0.57187601415209 0.75000000000000 0.53727464295144 132.905 > 85 97 S 0.12768330646929 0.25000000000000 0.44494606180183 32.065 > 97 98 S 0.62768330646929 0.25000000000000 0.44494606180183 32.065 > 97 99 S 0.12768330646929 0.58333333333333 0.44494606180183 32.065 > 97 100 S 0.62768330646929 0.58333333333333 0.44494606180183 32.065 > 97 101 S 0.12768330646929 0.91666666666667 0.44494606180183 32.065 > 97 102 S 0.62768330646929 0.91666666666667 0.44494606180183 32.065 > 97 103 S 0.12768330646929 0.25000000000000 0.94494606180183 32.065 > 97 104 S 0.62768330646929 0.25000000000000 0.94494606180183 32.065 > 97 105 S 0.12768330646929 0.58333333333333 0.94494606180183 32.065 > 97 106 S 0.62768330646929 0.58333333333333 0.94494606180183 32.065 > 97 107 S 0.12768330646929 0.91666666666667 0.94494606180183 32.065 > 97 108 S 0.62768330646929 0.91666666666667 0.94494606180183 32.065 > 97 109 S 0.37231669353071 0.08333333333333 0.05505393819817 32.065 > 109 110 S 0.87231669353071 0.08333333333333 0.05505393819817 32.065 > 109 111 S 0.37231669353071 0.41666666666667 0.05505393819817 32.065 > 109 112 S 0.87231669353071 0.41666666666667 0.05505393819817 32.065 > 109 113 S 0.37231669353071 0.75000000000000 0.05505393819817 32.065 > 109 114 S 0.87231669353071 0.75000000000000 0.05505393819817 32.065 > 109 115 S 0.37231669353071 0.08333333333333 0.55505393819817 32.065 > 109 116 S 0.87231669353071 0.08333333333333 0.55505393819817 32.065 > 109 117 S 0.37231669353071 0.41666666666667 0.55505393819817 32.065 > 109 118 S 0.87231669353071 0.41666666666667 0.55505393819817 32.065 > 109 119 S 0.37231669353071 0.75000000000000 0.55505393819817 32.065 > 109 120 S 0.87231669353071 0.75000000000000 0.55505393819817 32.065 > 109 121 S 0.37768330646929 0.25000000000000 0.30505393819817 32.065 > 121 122 S 0.87768330646929 0.25000000000000 0.30505393819817 32.065 > 121 123 S 0.37768330646929 0.58333333333333 0.30505393819817 32.065 > 121 124 S 0.87768330646929 0.58333333333333 0.30505393819817 32.065 > 121 125 S 0.37768330646929 0.91666666666667 0.30505393819817 32.065 > 121 126 S 0.87768330646929 0.91666666666667 0.30505393819817 32.065 > 121 127 S 0.37768330646929 0.25000000000000 0.80505393819817 32.065 > 121 128 S 0.87768330646929 0.25000000000000 0.80505393819817 32.065 > 121 129 S 0.37768330646929 0.58333333333333 0.80505393819817 32.065 > 121 130 S 0.87768330646929 0.58333333333333 0.80505393819817 32.065 > 121 131 S 0.37768330646929 0.91666666666667 0.80505393819817 32.065 > 121 132 S 0.87768330646929 0.91666666666667 0.80505393819817 32.065 > 121 133 S 0.12231669353071 0.08333333333333 0.19494606180183 32.065 > 133 134 S 0.62231669353071 0.08333333333333 0.19494606180183 32.065 > 133 135 S 0.12231669353071 0.41666666666667 0.19494606180183 32.065 > 133 136 S 0.62231669353071 0.41666666666667 0.19494606180183 32.065 > 133 137 S 0.12231669353071 0.75000000000000 0.19494606180183 32.065 > 133 138 S 0.62231669353071 0.75000000000000 0.19494606180183 32.065 > 133 139 S 0.12231669353071 0.08333333333333 0.69494606180183 32.065 > 133 140 S 0.62231669353071 0.08333333333333 0.69494606180183 32.065 > 133 141 S 0.12231669353071 0.41666666666667 0.69494606180183 32.065 > 133 142 S 0.62231669353071 0.41666666666667 0.69494606180183 32.065 > 133 143 S 0.12231669353071 0.75000000000000 0.69494606180183 32.065 > 133 144 S 0.62231669353071 0.75000000000000 0.69494606180183 32.065 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2501758 0.0000000 0.0000000 0.0000000 4.1239481 0.0000000 0.0000000 0.0000000 4.2682604 -------------------------- Born effective charges -------------------------- 1 Cs 1.2877127 0.0000000 0.0020442 0.0000000 1.3264948 0.0000000 -0.0213849 0.0000000 1.1880251 2 Cs 1.2877127 0.0000000 0.0020442 0.0000000 1.3264948 0.0000000 -0.0213849 0.0000000 1.1880251 3 Cs 1.2877127 0.0000000 -0.0020442 0.0000000 1.3264948 0.0000000 0.0213849 0.0000000 1.1880251 4 Cs 1.2877127 0.0000000 -0.0020442 0.0000000 1.3264948 0.0000000 0.0213849 0.0000000 1.1880251 5 Cs 1.1049981 0.0000000 0.0809099 0.0000000 1.0332663 0.0000000 0.0798650 0.0000000 1.2258666 6 Cs 1.1049981 0.0000000 0.0809099 0.0000000 1.0332663 0.0000000 0.0798650 0.0000000 1.2258666 7 Cs 1.1049981 0.0000000 -0.0809099 0.0000000 1.0332663 0.0000000 -0.0798650 0.0000000 1.2258666 8 Cs 1.1049981 0.0000000 -0.0809099 0.0000000 1.0332663 0.0000000 -0.0798650 0.0000000 1.2258666 9 S -2.3927107 0.0000000 0.0240465 0.0000000 -2.3597611 0.0000000 0.0890332 0.0000000 -2.4138917 10 S -2.3927107 0.0000000 0.0240465 0.0000000 -2.3597611 0.0000000 0.0890332 0.0000000 -2.4138917 11 S -2.3927107 0.0000000 -0.0240465 0.0000000 -2.3597611 0.0000000 -0.0890332 0.0000000 -2.4138917 12 S -2.3927107 0.0000000 -0.0240465 0.0000000 -2.3597611 0.0000000 -0.0890332 0.0000000 -2.4138917 ---------------------------------------------------------------------------- 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 09:59:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:59:25]------------------------- 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 8.535034270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.291290389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.291115300000000 Atomic positions (fractional): 1 Cs 0.47605943516645 0.75000000000000 0.17024963128404 132.905 2 Cs 0.52394056483355 0.25000000000000 0.82975036871596 132.905 3 Cs 0.97605943516645 0.75000000000000 0.32975036871596 132.905 4 Cs 0.02394056483355 0.25000000000000 0.67024963128404 132.905 5 Cs 0.35624797169583 0.75000000000000 0.57454928590288 132.905 6 Cs 0.64375202830417 0.25000000000000 0.42545071409712 132.905 7 Cs 0.85624797169583 0.75000000000000 0.92545071409712 132.905 8 Cs 0.14375202830417 0.25000000000000 0.07454928590288 132.905 9 S 0.25536661293858 0.75000000000000 0.88989212360365 32.065 10 S 0.74463338706142 0.25000000000000 0.11010787639635 32.065 11 S 0.75536661293858 0.75000000000000 0.61010787639635 32.065 12 S 0.24463338706142 0.25000000000000 0.38989212360365 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.070068540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.873871169999996 0.000000000000000 c 0.000000000000000 0.000000000000000 20.582230599999999 Atomic positions (fractional): 1 Cs 0.23802971758322 0.25000000000000 0.08512481564202 132.905 > 1 2 Cs 0.73802971758322 0.25000000000000 0.08512481564202 132.905 > 1 3 Cs 0.23802971758322 0.58333333333333 0.08512481564202 132.905 > 1 4 Cs 0.73802971758322 0.58333333333333 0.08512481564202 132.905 > 1 5 Cs 0.23802971758322 0.91666666666667 0.08512481564202 132.905 > 1 6 Cs 0.73802971758322 0.91666666666667 0.08512481564202 132.905 > 1 7 Cs 0.23802971758322 0.25000000000000 0.58512481564202 132.905 > 1 8 Cs 0.73802971758322 0.25000000000000 0.58512481564202 132.905 > 1 9 Cs 0.23802971758322 0.58333333333333 0.58512481564202 132.905 > 1 10 Cs 0.73802971758322 0.58333333333333 0.58512481564202 132.905 > 1 11 Cs 0.23802971758322 0.91666666666667 0.58512481564202 132.905 > 1 12 Cs 0.73802971758322 0.91666666666667 0.58512481564202 132.905 > 1 13 Cs 0.26197028241678 0.08333333333333 0.41487518435798 132.905 > 13 14 Cs 0.76197028241678 0.08333333333333 0.41487518435798 132.905 > 13 15 Cs 0.26197028241678 0.41666666666667 0.41487518435798 132.905 > 13 16 Cs 0.76197028241678 0.41666666666667 0.41487518435798 132.905 > 13 17 Cs 0.26197028241678 0.75000000000000 0.41487518435798 132.905 > 13 18 Cs 0.76197028241678 0.75000000000000 0.41487518435798 132.905 > 13 19 Cs 0.26197028241678 0.08333333333333 0.91487518435798 132.905 > 13 20 Cs 0.76197028241678 0.08333333333333 0.91487518435798 132.905 > 13 21 Cs 0.26197028241678 0.41666666666667 0.91487518435798 132.905 > 13 22 Cs 0.76197028241678 0.41666666666667 0.91487518435798 132.905 > 13 23 Cs 0.26197028241678 0.75000000000000 0.91487518435798 132.905 > 13 24 Cs 0.76197028241678 0.75000000000000 0.91487518435798 132.905 > 13 25 Cs 0.48802971758322 0.25000000000000 0.16487518435798 132.905 > 25 26 Cs 0.98802971758322 0.25000000000000 0.16487518435798 132.905 > 25 27 Cs 0.48802971758322 0.58333333333333 0.16487518435798 132.905 > 25 28 Cs 0.98802971758322 0.58333333333333 0.16487518435798 132.905 > 25 29 Cs 0.48802971758322 0.91666666666667 0.16487518435798 132.905 > 25 30 Cs 0.98802971758322 0.91666666666667 0.16487518435798 132.905 > 25 31 Cs 0.48802971758322 0.25000000000000 0.66487518435798 132.905 > 25 32 Cs 0.98802971758322 0.25000000000000 0.66487518435798 132.905 > 25 33 Cs 0.48802971758322 0.58333333333333 0.66487518435798 132.905 > 25 34 Cs 0.98802971758322 0.58333333333333 0.66487518435798 132.905 > 25 35 Cs 0.48802971758322 0.91666666666667 0.66487518435798 132.905 > 25 36 Cs 0.98802971758322 0.91666666666667 0.66487518435798 132.905 > 25 37 Cs 0.01197028241678 0.08333333333333 0.33512481564202 132.905 > 37 38 Cs 0.51197028241678 0.08333333333333 0.33512481564202 132.905 > 37 39 Cs 0.01197028241678 0.41666666666667 0.33512481564202 132.905 > 37 40 Cs 0.51197028241678 0.41666666666667 0.33512481564202 132.905 > 37 41 Cs 0.01197028241678 0.75000000000000 0.33512481564202 132.905 > 37 42 Cs 0.51197028241678 0.75000000000000 0.33512481564202 132.905 > 37 43 Cs 0.01197028241678 0.08333333333333 0.83512481564202 132.905 > 37 44 Cs 0.51197028241678 0.08333333333333 0.83512481564202 132.905 > 37 45 Cs 0.01197028241678 0.41666666666667 0.83512481564202 132.905 > 37 46 Cs 0.51197028241678 0.41666666666667 0.83512481564202 132.905 > 37 47 Cs 0.01197028241678 0.75000000000000 0.83512481564202 132.905 > 37 48 Cs 0.51197028241678 0.75000000000000 0.83512481564202 132.905 > 37 49 Cs 0.17812398584791 0.25000000000000 0.28727464295144 132.905 > 49 50 Cs 0.67812398584791 0.25000000000000 0.28727464295144 132.905 > 49 51 Cs 0.17812398584791 0.58333333333333 0.28727464295144 132.905 > 49 52 Cs 0.67812398584791 0.58333333333333 0.28727464295144 132.905 > 49 53 Cs 0.17812398584791 0.91666666666667 0.28727464295144 132.905 > 49 54 Cs 0.67812398584791 0.91666666666667 0.28727464295144 132.905 > 49 55 Cs 0.17812398584791 0.25000000000000 0.78727464295144 132.905 > 49 56 Cs 0.67812398584791 0.25000000000000 0.78727464295144 132.905 > 49 57 Cs 0.17812398584791 0.58333333333333 0.78727464295144 132.905 > 49 58 Cs 0.67812398584791 0.58333333333333 0.78727464295144 132.905 > 49 59 Cs 0.17812398584791 0.91666666666667 0.78727464295144 132.905 > 49 60 Cs 0.67812398584791 0.91666666666667 0.78727464295144 132.905 > 49 61 Cs 0.32187601415209 0.08333333333333 0.21272535704856 132.905 > 61 62 Cs 0.82187601415209 0.08333333333333 0.21272535704856 132.905 > 61 63 Cs 0.32187601415209 0.41666666666667 0.21272535704856 132.905 > 61 64 Cs 0.82187601415209 0.41666666666667 0.21272535704856 132.905 > 61 65 Cs 0.32187601415209 0.75000000000000 0.21272535704856 132.905 > 61 66 Cs 0.82187601415209 0.75000000000000 0.21272535704856 132.905 > 61 67 Cs 0.32187601415209 0.08333333333333 0.71272535704856 132.905 > 61 68 Cs 0.82187601415209 0.08333333333333 0.71272535704856 132.905 > 61 69 Cs 0.32187601415209 0.41666666666667 0.71272535704856 132.905 > 61 70 Cs 0.82187601415209 0.41666666666667 0.71272535704856 132.905 > 61 71 Cs 0.32187601415209 0.75000000000000 0.71272535704856 132.905 > 61 72 Cs 0.82187601415209 0.75000000000000 0.71272535704856 132.905 > 61 73 Cs 0.42812398584791 0.25000000000000 0.46272535704856 132.905 > 73 74 Cs 0.92812398584791 0.25000000000000 0.46272535704856 132.905 > 73 75 Cs 0.42812398584791 0.58333333333333 0.46272535704856 132.905 > 73 76 Cs 0.92812398584791 0.58333333333333 0.46272535704856 132.905 > 73 77 Cs 0.42812398584791 0.91666666666667 0.46272535704856 132.905 > 73 78 Cs 0.92812398584791 0.91666666666667 0.46272535704856 132.905 > 73 79 Cs 0.42812398584791 0.25000000000000 0.96272535704856 132.905 > 73 80 Cs 0.92812398584791 0.25000000000000 0.96272535704856 132.905 > 73 81 Cs 0.42812398584791 0.58333333333333 0.96272535704856 132.905 > 73 82 Cs 0.92812398584791 0.58333333333333 0.96272535704856 132.905 > 73 83 Cs 0.42812398584791 0.91666666666667 0.96272535704856 132.905 > 73 84 Cs 0.92812398584791 0.91666666666667 0.96272535704856 132.905 > 73 85 Cs 0.07187601415209 0.08333333333333 0.03727464295144 132.905 > 85 86 Cs 0.57187601415209 0.08333333333333 0.03727464295144 132.905 > 85 87 Cs 0.07187601415209 0.41666666666667 0.03727464295144 132.905 > 85 88 Cs 0.57187601415209 0.41666666666667 0.03727464295144 132.905 > 85 89 Cs 0.07187601415209 0.75000000000000 0.03727464295144 132.905 > 85 90 Cs 0.57187601415209 0.75000000000000 0.03727464295144 132.905 > 85 91 Cs 0.07187601415209 0.08333333333333 0.53727464295144 132.905 > 85 92 Cs 0.57187601415209 0.08333333333333 0.53727464295144 132.905 > 85 93 Cs 0.07187601415209 0.41666666666667 0.53727464295144 132.905 > 85 94 Cs 0.57187601415209 0.41666666666667 0.53727464295144 132.905 > 85 95 Cs 0.07187601415209 0.75000000000000 0.53727464295144 132.905 > 85 96 Cs 0.57187601415209 0.75000000000000 0.53727464295144 132.905 > 85 97 S 0.12768330646929 0.25000000000000 0.44494606180183 32.065 > 97 98 S 0.62768330646929 0.25000000000000 0.44494606180183 32.065 > 97 99 S 0.12768330646929 0.58333333333333 0.44494606180183 32.065 > 97 100 S 0.62768330646929 0.58333333333333 0.44494606180183 32.065 > 97 101 S 0.12768330646929 0.91666666666667 0.44494606180183 32.065 > 97 102 S 0.62768330646929 0.91666666666667 0.44494606180183 32.065 > 97 103 S 0.12768330646929 0.25000000000000 0.94494606180183 32.065 > 97 104 S 0.62768330646929 0.25000000000000 0.94494606180183 32.065 > 97 105 S 0.12768330646929 0.58333333333333 0.94494606180183 32.065 > 97 106 S 0.62768330646929 0.58333333333333 0.94494606180183 32.065 > 97 107 S 0.12768330646929 0.91666666666667 0.94494606180183 32.065 > 97 108 S 0.62768330646929 0.91666666666667 0.94494606180183 32.065 > 97 109 S 0.37231669353071 0.08333333333333 0.05505393819817 32.065 > 109 110 S 0.87231669353071 0.08333333333333 0.05505393819817 32.065 > 109 111 S 0.37231669353071 0.41666666666667 0.05505393819817 32.065 > 109 112 S 0.87231669353071 0.41666666666667 0.05505393819817 32.065 > 109 113 S 0.37231669353071 0.75000000000000 0.05505393819817 32.065 > 109 114 S 0.87231669353071 0.75000000000000 0.05505393819817 32.065 > 109 115 S 0.37231669353071 0.08333333333333 0.55505393819817 32.065 > 109 116 S 0.87231669353071 0.08333333333333 0.55505393819817 32.065 > 109 117 S 0.37231669353071 0.41666666666667 0.55505393819817 32.065 > 109 118 S 0.87231669353071 0.41666666666667 0.55505393819817 32.065 > 109 119 S 0.37231669353071 0.75000000000000 0.55505393819817 32.065 > 109 120 S 0.87231669353071 0.75000000000000 0.55505393819817 32.065 > 109 121 S 0.37768330646929 0.25000000000000 0.30505393819817 32.065 > 121 122 S 0.87768330646929 0.25000000000000 0.30505393819817 32.065 > 121 123 S 0.37768330646929 0.58333333333333 0.30505393819817 32.065 > 121 124 S 0.87768330646929 0.58333333333333 0.30505393819817 32.065 > 121 125 S 0.37768330646929 0.91666666666667 0.30505393819817 32.065 > 121 126 S 0.87768330646929 0.91666666666667 0.30505393819817 32.065 > 121 127 S 0.37768330646929 0.25000000000000 0.80505393819817 32.065 > 121 128 S 0.87768330646929 0.25000000000000 0.80505393819817 32.065 > 121 129 S 0.37768330646929 0.58333333333333 0.80505393819817 32.065 > 121 130 S 0.87768330646929 0.58333333333333 0.80505393819817 32.065 > 121 131 S 0.37768330646929 0.91666666666667 0.80505393819817 32.065 > 121 132 S 0.87768330646929 0.91666666666667 0.80505393819817 32.065 > 121 133 S 0.12231669353071 0.08333333333333 0.19494606180183 32.065 > 133 134 S 0.62231669353071 0.08333333333333 0.19494606180183 32.065 > 133 135 S 0.12231669353071 0.41666666666667 0.19494606180183 32.065 > 133 136 S 0.62231669353071 0.41666666666667 0.19494606180183 32.065 > 133 137 S 0.12231669353071 0.75000000000000 0.19494606180183 32.065 > 133 138 S 0.62231669353071 0.75000000000000 0.19494606180183 32.065 > 133 139 S 0.12231669353071 0.08333333333333 0.69494606180183 32.065 > 133 140 S 0.62231669353071 0.08333333333333 0.69494606180183 32.065 > 133 141 S 0.12231669353071 0.41666666666667 0.69494606180183 32.065 > 133 142 S 0.62231669353071 0.41666666666667 0.69494606180183 32.065 > 133 143 S 0.12231669353071 0.75000000000000 0.69494606180183 32.065 > 133 144 S 0.62231669353071 0.75000000000000 0.69494606180183 32.065 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2501758 0.0000000 0.0000000 0.0000000 4.1239481 0.0000000 0.0000000 0.0000000 4.2682604 -------------------------- Born effective charges -------------------------- 1 Cs 1.2877127 0.0000000 0.0020442 0.0000000 1.3264948 0.0000000 -0.0213849 0.0000000 1.1880251 2 Cs 1.2877127 0.0000000 0.0020442 0.0000000 1.3264948 0.0000000 -0.0213849 0.0000000 1.1880251 3 Cs 1.2877127 0.0000000 -0.0020442 0.0000000 1.3264948 0.0000000 0.0213849 0.0000000 1.1880251 4 Cs 1.2877127 0.0000000 -0.0020442 0.0000000 1.3264948 0.0000000 0.0213849 0.0000000 1.1880251 5 Cs 1.1049981 0.0000000 0.0809099 0.0000000 1.0332663 0.0000000 0.0798650 0.0000000 1.2258666 6 Cs 1.1049981 0.0000000 0.0809099 0.0000000 1.0332663 0.0000000 0.0798650 0.0000000 1.2258666 7 Cs 1.1049981 0.0000000 -0.0809099 0.0000000 1.0332663 0.0000000 -0.0798650 0.0000000 1.2258666 8 Cs 1.1049981 0.0000000 -0.0809099 0.0000000 1.0332663 0.0000000 -0.0798650 0.0000000 1.2258666 9 S -2.3927107 0.0000000 0.0240465 0.0000000 -2.3597611 0.0000000 0.0890332 0.0000000 -2.4138917 10 S -2.3927107 0.0000000 0.0240465 0.0000000 -2.3597611 0.0000000 0.0890332 0.0000000 -2.4138917 11 S -2.3927107 0.0000000 -0.0240465 0.0000000 -2.3597611 0.0000000 -0.0890332 0.0000000 -2.4138917 12 S -2.3927107 0.0000000 -0.0240465 0.0000000 -2.3597611 0.0000000 -0.0890332 0.0000000 -2.4138917 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 9 5 ] 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: 0.54, Number of G-points: 303, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 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 0.910 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( 10.791 0.000 0.000) 10.791 0.317 ( 15.820 0.000 0.000) 15.820 0.414 ( 20.874 0.000 0.000) 20.874 0.920 ( 0.862 0.000 0.000) 0.862 0.934 ( -1.744 0.000 0.000) 1.744 0.959 ( -6.494 0.000 0.000) 6.494 1.129 ( 2.466 0.000 0.000) 2.466 1.268 ( -0.684 0.000 0.000) 0.684 1.295 ( 1.156 0.000 0.000) 1.156 1.306 ( 0.291 0.000 0.000) 0.291 1.373 ( -2.942 0.000 0.000) 2.942 1.447 ( -6.144 0.000 0.000) 6.144 1.562 ( 0.860 0.000 0.000) 0.860 1.617 ( -6.101 0.000 0.000) 6.101 1.720 ( -6.227 0.000 0.000) 6.227 1.746 ( -6.234 0.000 0.000) 6.234 1.781 ( 3.700 0.000 0.000) 3.700 1.825 ( 3.705 0.000 0.000) 3.705 1.848 ( -4.962 0.000 0.000) 4.962 1.889 ( -4.560 0.000 0.000) 4.560 2.025 ( -1.621 0.000 0.000) 1.621 2.087 ( -6.920 0.000 0.000) 6.920 2.255 ( 4.696 0.000 0.000) 4.696 2.324 ( 2.040 0.000 0.000) 2.040 3.519 ( 1.464 0.000 0.000) 1.464 3.686 ( -3.300 0.000 0.000) 3.300 3.698 ( 0.756 0.000 0.000) 0.756 3.839 ( 0.739 0.000 0.000) 0.739 3.845 ( -1.789 0.000 0.000) 1.789 3.924 ( -0.295 0.000 0.000) 0.295 4.362 ( -3.750 0.000 0.000) 3.750 4.506 ( -6.447 0.000 0.000) 6.447 4.660 ( 10.897 0.000 0.000) 10.897 5.051 ( 3.030 0.000 0.000) 3.030 5.460 ( 1.807 0.000 0.000) 1.807 5.764 ( -3.207 0.000 0.000) 3.207 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 10.772 0.000 0.000) 10.772 0.608 ( 13.651 0.000 0.000) 13.651 0.796 ( 16.260 0.000 0.000) 16.260 0.812 ( -7.955 0.000 0.000) 7.955 0.914 ( 0.440 0.000 0.000) 0.440 0.925 ( -1.223 0.000 0.000) 1.223 1.163 ( 0.940 0.000 0.000) 0.940 1.250 ( -1.027 0.000 0.000) 1.027 1.301 ( -1.298 0.000 0.000) 1.298 1.302 ( -3.658 0.000 0.000) 3.658 1.311 ( -1.476 0.000 0.000) 1.476 1.349 ( 0.268 0.000 0.000) 0.268 1.501 ( -5.631 0.000 0.000) 5.631 1.565 ( -4.795 0.000 0.000) 4.795 1.588 ( -8.301 0.000 0.000) 8.301 1.610 ( 0.931 0.000 0.000) 0.931 1.676 ( -12.404 0.000 0.000) 12.404 1.787 ( -6.320 0.000 0.000) 6.320 1.847 ( 2.787 0.000 0.000) 2.787 1.876 ( 1.517 0.000 0.000) 1.517 1.985 ( -1.996 0.000 0.000) 1.996 1.999 ( -1.079 0.000 0.000) 1.079 2.340 ( 3.421 0.000 0.000) 3.421 2.364 ( 1.695 0.000 0.000) 1.695 3.549 ( 1.446 0.000 0.000) 1.446 3.621 ( -2.941 0.000 0.000) 2.941 3.720 ( 1.529 0.000 0.000) 1.529 3.802 ( -2.390 0.000 0.000) 2.390 3.859 ( 1.289 0.000 0.000) 1.289 3.911 ( -1.016 0.000 0.000) 1.016 4.312 ( -1.446 0.000 0.000) 1.446 4.382 ( -5.391 0.000 0.000) 5.391 4.873 ( 10.110 0.000 0.000) 10.110 5.085 ( -0.156 0.000 0.000) 0.156 5.510 ( 3.258 0.000 0.000) 3.258 5.681 ( -4.886 0.000 0.000) 4.886 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -10.165 0.000 0.000) 10.165 0.626 ( 10.165 0.000 0.000) 10.165 0.832 ( -8.618 0.000 0.000) 8.618 0.832 ( 8.618 0.000 0.000) 8.618 0.950 ( -1.384 0.000 0.000) 1.384 0.950 ( 1.384 0.000 0.000) 1.384 1.228 ( -6.086 0.000 0.000) 6.086 1.228 ( 6.086 0.000 0.000) 6.086 1.242 ( -0.894 0.000 0.000) 0.894 1.242 ( 0.894 0.000 0.000) 0.894 1.404 ( -11.300 0.000 0.000) 11.300 1.404 ( 11.300 0.000 0.000) 11.300 1.405 ( -4.092 0.000 0.000) 4.092 1.405 ( 4.092 0.000 0.000) 4.092 1.505 ( -0.639 0.000 0.000) 0.639 1.505 ( 0.639 0.000 0.000) 0.639 1.676 ( -4.679 0.000 0.000) 4.679 1.676 ( 4.679 0.000 0.000) 4.679 1.883 ( -0.801 0.000 0.000) 0.801 1.883 ( 0.801 0.000 0.000) 0.801 1.981 ( -0.674 0.000 0.000) 0.674 1.981 ( 0.674 0.000 0.000) 0.674 2.379 ( -0.490 0.000 0.000) 0.490 2.379 ( 0.490 0.000 0.000) 0.490 3.577 ( -1.617 0.000 0.000) 1.617 3.577 ( 1.617 0.000 0.000) 1.617 3.757 ( -2.178 0.000 0.000) 2.178 3.757 ( 2.178 0.000 0.000) 2.178 3.886 ( -1.423 0.000 0.000) 1.423 3.886 ( 1.423 0.000 0.000) 1.423 4.312 ( -1.677 0.000 0.000) 1.677 4.312 ( 1.677 0.000 0.000) 1.677 5.030 ( -5.593 0.000 0.000) 5.593 5.030 ( 5.593 0.000 0.000) 5.593 5.587 ( -4.533 0.000 0.000) 4.533 5.587 ( 4.533 0.000 0.000) 4.533 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 0.000 11.303 0.000) 11.303 0.298 ( 0.000 13.554 0.000) 13.554 0.491 ( 0.000 21.772 0.000) 21.772 0.919 ( 0.000 0.911 0.000) 0.911 0.958 ( 0.000 0.401 0.000) 0.401 0.974 ( 0.000 -0.193 0.000) 0.193 1.097 ( 0.000 3.111 0.000) 3.111 1.274 ( 0.000 -0.626 0.000) 0.626 1.275 ( 0.000 -2.791 0.000) 2.791 1.353 ( 0.000 5.520 0.000) 5.520 1.396 ( 0.000 -0.756 0.000) 0.756 1.490 ( 0.000 -1.939 0.000) 1.939 1.551 ( 0.000 -0.180 0.000) 0.180 1.721 ( 0.000 -1.394 0.000) 1.394 1.745 ( 0.000 0.060 0.000) 0.060 1.841 ( 0.000 -2.412 0.000) 2.412 1.849 ( 0.000 3.229 0.000) 3.229 1.881 ( 0.000 -1.441 0.000) 1.441 1.908 ( 0.000 12.076 0.000) 12.076 1.966 ( 0.000 2.018 0.000) 2.018 2.041 ( 0.000 -0.830 0.000) 0.830 2.174 ( 0.000 1.009 0.000) 1.009 2.178 ( 0.000 -1.356 0.000) 1.356 2.295 ( 0.000 -0.359 0.000) 0.359 3.518 ( 0.000 1.969 0.000) 1.969 3.523 ( 0.000 1.891 0.000) 1.891 3.679 ( 0.000 -3.885 0.000) 3.885 3.766 ( 0.000 7.414 0.000) 7.414 3.864 ( 0.000 -0.002 0.000) 0.002 3.958 ( 0.000 2.658 0.000) 2.658 4.385 ( 0.000 -5.931 0.000) 5.931 4.489 ( 0.000 -0.513 0.000) 0.513 4.545 ( 0.000 -3.360 0.000) 3.360 5.276 ( 0.000 -8.138 0.000) 8.138 5.387 ( 0.000 -5.076 0.000) 5.076 5.633 ( 0.000 -3.395 0.000) 3.395 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 6.871 7.961 0.000) 10.517 0.312 ( 6.765 7.183 0.000) 9.867 0.683 ( 13.884 15.367 0.000) 20.710 0.901 ( -2.448 -0.785 0.000) 2.571 0.912 ( -4.989 -1.116 0.000) 5.112 0.972 ( 2.077 2.404 0.000) 3.177 1.138 ( 2.786 3.142 0.000) 4.199 1.260 ( -1.000 -2.420 0.000) 2.619 1.271 ( -0.355 -0.856 0.000) 0.927 1.351 ( -3.031 -1.030 0.000) 3.201 1.372 ( 1.289 3.798 0.000) 4.011 1.432 ( -4.943 -0.081 0.000) 4.944 1.526 ( -2.215 -0.591 0.000) 2.293 1.691 ( -7.112 0.035 0.000) 7.112 1.700 ( -4.590 -3.959 0.000) 6.062 1.780 ( -2.274 5.070 0.000) 5.556 1.831 ( -1.897 3.611 0.000) 4.078 1.848 ( -1.098 0.577 0.000) 1.240 1.923 ( -3.595 2.656 0.000) 4.470 1.941 ( -0.087 8.018 0.000) 8.019 1.995 ( -0.646 -1.038 0.000) 1.223 2.100 ( -6.513 1.468 0.000) 6.676 2.234 ( 4.395 -1.656 0.000) 4.696 2.326 ( 2.007 0.159 0.000) 2.014 3.500 ( 1.191 -0.786 0.000) 1.427 3.653 ( -2.414 -2.892 0.000) 3.767 3.679 ( 6.709 -4.361 0.000) 8.002 3.778 ( 1.530 7.231 0.000) 7.391 3.847 ( -1.798 -0.089 0.000) 1.800 3.930 ( -1.697 0.501 0.000) 1.770 4.345 ( -2.079 -1.755 0.000) 2.720 4.496 ( -4.755 -2.070 0.000) 5.186 4.639 ( 11.614 -1.712 0.000) 11.739 5.185 ( -4.163 1.838 0.000) 4.550 5.398 ( 1.174 -5.646 0.000) 5.766 5.638 ( -1.452 -8.121 0.000) 8.249 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 8.417 3.670 0.000) 9.182 0.519 ( 11.777 -3.092 0.000) 12.176 0.794 ( -6.125 -0.147 0.000) 6.127 0.840 ( -3.312 -2.698 0.000) 4.272 0.950 ( 11.439 7.721 0.000) 13.801 1.024 ( 2.656 4.492 0.000) 5.218 1.171 ( -0.479 3.184 0.000) 3.220 1.246 ( -0.798 -2.297 0.000) 2.431 1.251 ( -2.171 -1.007 0.000) 2.393 1.304 ( -6.161 -0.798 0.000) 6.213 1.327 ( 2.937 1.222 0.000) 3.182 1.409 ( 1.104 4.179 0.000) 4.322 1.479 ( -1.758 0.839 0.000) 1.948 1.545 ( -8.672 -4.333 0.000) 9.694 1.549 ( -6.447 -1.164 0.000) 6.551 1.734 ( -1.411 7.123 0.000) 7.261 1.745 ( -8.618 7.300 0.000) 11.294 1.808 ( -4.648 1.913 0.000) 5.026 1.882 ( 1.232 0.842 0.000) 1.492 1.937 ( -0.395 2.372 0.000) 2.404 1.998 ( 0.081 2.996 0.000) 2.997 2.001 ( -1.939 2.823 0.000) 3.425 2.315 ( 3.422 -2.071 0.000) 4.000 2.357 ( 1.033 -0.405 0.000) 1.109 3.530 ( 1.612 -1.479 0.000) 2.188 3.601 ( -2.527 -1.732 0.000) 3.063 3.746 ( 1.519 -1.737 0.000) 2.308 3.806 ( -2.042 -1.276 0.000) 2.408 3.829 ( 2.971 4.004 0.000) 4.985 3.906 ( -1.100 1.148 0.000) 1.590 4.316 ( -0.763 0.196 0.000) 0.788 4.392 ( -4.957 0.113 0.000) 4.959 4.872 ( 11.234 -0.169 0.000) 11.235 5.134 ( -2.401 2.119 0.000) 3.202 5.433 ( 2.371 -7.025 0.000) 7.414 5.576 ( -4.259 -8.770 0.000) 9.749 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -5.961 -1.494 0.000) 6.145 0.611 ( 5.961 -1.494 0.000) 6.145 0.759 ( -5.233 -2.084 0.000) 5.632 0.759 ( 5.233 -2.084 0.000) 5.632 1.063 ( -0.799 5.528 0.000) 5.585 1.063 ( 0.799 5.528 0.000) 5.585 1.175 ( -4.122 -1.646 0.000) 4.439 1.175 ( 4.122 -1.646 0.000) 4.439 1.243 ( -1.553 -1.174 0.000) 1.947 1.243 ( 1.553 -1.174 0.000) 1.947 1.414 ( -1.599 2.768 0.000) 3.197 1.414 ( 1.599 2.768 0.000) 3.197 1.457 ( -0.821 -3.137 0.000) 3.242 1.457 ( 0.821 -3.137 0.000) 3.242 1.537 ( -9.214 8.106 0.000) 12.272 1.537 ( 9.214 8.106 0.000) 12.272 1.740 ( -1.994 5.062 0.000) 5.440 1.740 ( 1.994 5.062 0.000) 5.440 1.917 ( -1.607 0.554 0.000) 1.700 1.917 ( 1.607 0.554 0.000) 1.700 1.995 ( -0.326 3.633 0.000) 3.648 1.995 ( 0.326 3.633 0.000) 3.648 2.359 ( -1.011 -1.548 0.000) 1.849 2.359 ( 1.011 -1.548 0.000) 1.849 3.561 ( -1.647 -1.460 0.000) 2.201 3.561 ( 1.647 -1.460 0.000) 2.201 3.772 ( -1.455 -1.273 0.000) 1.933 3.772 ( 1.455 -1.273 0.000) 1.933 3.878 ( -1.918 2.703 0.000) 3.314 3.878 ( 1.918 2.703 0.000) 3.314 4.324 ( -1.869 0.717 0.000) 2.002 4.324 ( 1.869 0.717 0.000) 2.002 5.051 ( -6.673 1.253 0.000) 6.790 5.051 ( 6.673 1.253 0.000) 6.790 5.493 ( -3.839 -8.371 0.000) 9.209 5.493 ( 3.839 -8.371 0.000) 9.209 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 12.071 0.000) 12.071 0.555 ( 0.000 10.713 0.000) 10.713 0.861 ( 0.000 12.275 0.000) 12.275 0.948 ( 0.000 1.775 0.000) 1.775 0.975 ( 0.000 1.223 0.000) 1.223 1.022 ( 0.000 4.943 0.000) 4.943 1.194 ( 0.000 -4.297 0.000) 4.297 1.223 ( 0.000 7.694 0.000) 7.694 1.254 ( 0.000 -0.901 0.000) 0.901 1.370 ( 0.000 0.106 0.000) 0.106 1.448 ( 0.000 -2.383 0.000) 2.383 1.458 ( 0.000 3.585 0.000) 3.585 1.563 ( 0.000 1.465 0.000) 1.465 1.650 ( 0.000 -5.511 0.000) 5.511 1.732 ( 0.000 -1.558 0.000) 1.558 1.784 ( 0.000 -2.668 0.000) 2.668 1.879 ( 0.000 1.679 0.000) 1.679 1.883 ( 0.000 -0.935 0.000) 0.935 2.007 ( 0.000 -2.308 0.000) 2.308 2.022 ( 0.000 2.668 0.000) 2.668 2.143 ( 0.000 8.141 0.000) 8.141 2.174 ( 0.000 2.085 0.000) 2.085 2.222 ( 0.000 3.755 0.000) 3.755 2.282 ( 0.000 -0.992 0.000) 0.992 3.575 ( 0.000 3.263 0.000) 3.263 3.578 ( 0.000 3.233 0.000) 3.233 3.583 ( 0.000 -4.610 0.000) 4.610 3.865 ( 0.000 0.093 0.000) 0.093 4.007 ( 0.000 15.261 0.000) 15.261 4.011 ( 0.000 1.800 0.000) 1.800 4.207 ( 0.000 -10.718 0.000) 10.718 4.456 ( 0.000 -4.640 0.000) 4.640 4.488 ( 0.000 0.858 0.000) 0.858 5.045 ( 0.000 -13.157 0.000) 13.157 5.241 ( 0.000 -8.436 0.000) 8.436 5.526 ( 0.000 -6.762 0.000) 6.762 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 2.744 10.359 0.000) 10.717 0.518 ( -1.822 10.357 0.000) 10.516 0.895 ( -4.014 0.486 0.000) 4.043 0.931 ( 4.485 6.716 0.000) 8.076 0.960 ( -4.184 6.195 0.000) 7.475 1.020 ( 3.280 1.989 0.000) 3.836 1.193 ( 0.175 -3.445 0.000) 3.449 1.244 ( -1.033 -1.355 0.000) 1.704 1.289 ( 5.135 6.363 0.000) 8.176 1.330 ( -2.856 2.949 0.000) 4.105 1.400 ( -3.835 -0.133 0.000) 3.838 1.473 ( 0.424 1.715 0.000) 1.766 1.541 ( -1.203 2.452 0.000) 2.731 1.601 ( -5.243 -5.155 0.000) 7.352 1.657 ( -6.718 -2.808 0.000) 7.281 1.796 ( -0.577 -2.462 0.000) 2.528 1.827 ( -1.955 -1.033 0.000) 2.212 1.929 ( 1.367 2.832 0.000) 3.145 1.967 ( -1.381 -0.096 0.000) 1.384 1.989 ( -2.683 3.278 0.000) 4.236 2.151 ( 0.502 7.928 0.000) 7.944 2.159 ( -3.896 4.334 0.000) 5.827 2.219 ( 2.233 1.346 0.000) 2.607 2.325 ( 2.643 -0.514 0.000) 2.692 3.521 ( -1.590 2.653 0.000) 3.093 3.579 ( -0.528 -3.697 0.000) 3.735 3.651 ( 3.140 0.415 0.000) 3.167 3.825 ( -5.641 -2.381 0.000) 6.123 3.939 ( -0.330 0.281 0.000) 0.433 4.015 ( 0.770 14.880 0.000) 14.900 4.286 ( 2.947 -3.809 0.000) 4.816 4.433 ( -2.218 -3.391 0.000) 4.052 4.608 ( 11.586 -0.681 0.000) 11.606 5.055 ( 0.988 -11.831 0.000) 11.872 5.240 ( -0.107 -8.949 0.000) 8.949 5.489 ( -3.724 -6.795 0.000) 7.749 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 3.126 3.969 0.000) 5.052 0.559 ( 2.353 5.075 0.000) 5.594 0.820 ( -2.924 1.369 0.000) 3.228 0.844 ( -5.028 4.744 0.000) 6.913 1.042 ( 4.285 2.397 0.000) 4.909 1.077 ( 1.909 0.162 0.000) 1.916 1.209 ( 0.913 -1.222 0.000) 1.526 1.212 ( -1.140 -0.431 0.000) 1.219 1.250 ( -4.355 0.309 0.000) 4.366 1.306 ( -5.026 1.173 0.000) 5.161 1.401 ( 3.786 4.600 0.000) 5.957 1.446 ( -5.149 -2.027 0.000) 5.533 1.494 ( -2.193 0.752 0.000) 2.319 1.517 ( -6.039 -1.600 0.000) 6.247 1.569 ( 5.232 8.419 0.000) 9.912 1.775 ( -0.795 -2.717 0.000) 2.831 1.796 ( -1.809 -2.800 0.000) 3.333 1.903 ( -5.145 4.395 0.000) 6.766 1.941 ( -1.539 6.753 0.000) 6.926 1.959 ( -0.325 1.703 0.000) 1.734 2.099 ( -0.216 5.487 0.000) 5.492 2.151 ( -0.630 7.882 0.000) 7.907 2.278 ( 3.211 -0.366 0.000) 3.232 2.353 ( 0.121 -0.123 0.000) 0.172 3.510 ( 0.177 -0.077 0.000) 0.193 3.557 ( -1.701 -2.171 0.000) 2.758 3.690 ( 1.041 -1.983 0.000) 2.239 3.730 ( -2.896 -4.986 0.000) 5.766 3.975 ( 2.675 4.424 0.000) 5.170 4.029 ( 0.392 12.909 0.000) 12.915 4.313 ( 0.685 -0.467 0.000) 0.829 4.379 ( -2.937 -1.034 0.000) 3.114 4.861 ( 12.525 -1.023 0.000) 12.567 5.077 ( 0.733 -8.380 0.000) 8.412 5.240 ( 0.308 -10.567 0.000) 10.572 5.388 ( -6.279 -7.869 0.000) 10.067 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.469 -0.352 0.000) 0.587 0.581 ( 0.469 -0.352 0.000) 0.587 0.793 ( -0.124 4.352 0.000) 4.353 0.793 ( 0.124 4.352 0.000) 4.353 1.086 ( -0.892 -1.925 0.000) 2.122 1.086 ( 0.892 -1.925 0.000) 2.122 1.193 ( -0.250 1.720 0.000) 1.738 1.193 ( 0.250 1.720 0.000) 1.738 1.240 ( -3.237 1.518 0.000) 3.575 1.240 ( 3.237 1.518 0.000) 3.575 1.402 ( -2.091 -1.183 0.000) 2.402 1.402 ( 2.091 -1.183 0.000) 2.402 1.470 ( -1.018 1.307 0.000) 1.657 1.470 ( 1.018 1.307 0.000) 1.657 1.724 ( -8.174 7.111 0.000) 10.835 1.724 ( 8.174 7.111 0.000) 10.835 1.782 ( -2.361 0.475 0.000) 2.408 1.782 ( 2.361 0.475 0.000) 2.408 1.945 ( -0.952 2.843 0.000) 2.998 1.945 ( 0.952 2.843 0.000) 2.998 2.126 ( -1.812 7.066 0.000) 7.294 2.126 ( 1.812 7.066 0.000) 7.294 2.332 ( -2.080 -0.506 0.000) 2.140 2.332 ( 2.080 -0.506 0.000) 2.140 3.525 ( -1.341 -1.671 0.000) 2.142 3.525 ( 1.341 -1.671 0.000) 2.142 3.702 ( -0.544 -3.780 0.000) 3.819 3.702 ( 0.544 -3.780 0.000) 3.819 4.020 ( -1.511 9.014 0.000) 9.140 4.020 ( 1.511 9.014 0.000) 9.140 4.333 ( -1.611 0.215 0.000) 1.625 4.333 ( 1.611 0.215 0.000) 1.625 5.046 ( -5.292 -2.499 0.000) 5.853 5.046 ( 5.292 -2.499 0.000) 5.853 5.274 ( -4.067 -11.216 0.000) 11.931 5.274 ( 4.067 -11.216 0.000) 11.931 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 11.409 0.000) 11.409 0.747 ( 0.000 7.806 0.000) 7.806 0.987 ( 0.000 1.655 0.000) 1.655 1.005 ( 0.000 1.393 0.000) 1.393 1.032 ( 0.000 5.000 0.000) 5.000 1.120 ( 0.000 -2.336 0.000) 2.336 1.172 ( 0.000 8.576 0.000) 8.576 1.226 ( 0.000 -3.806 0.000) 3.806 1.247 ( 0.000 0.457 0.000) 0.457 1.383 ( 0.000 -3.655 0.000) 3.655 1.499 ( 0.000 -2.386 0.000) 2.386 1.500 ( 0.000 3.825 0.000) 3.825 1.520 ( 0.000 -2.703 0.000) 2.703 1.652 ( 0.000 9.539 0.000) 9.539 1.680 ( 0.000 -3.225 0.000) 3.225 1.737 ( 0.000 -1.808 0.000) 1.808 1.806 ( 0.000 -5.639 0.000) 5.639 1.930 ( 0.000 2.667 0.000) 2.667 1.967 ( 0.000 -0.264 0.000) 0.264 2.056 ( 0.000 0.360 0.000) 0.360 2.215 ( 0.000 -1.031 0.000) 1.031 2.245 ( 0.000 -2.830 0.000) 2.830 2.269 ( 0.000 5.878 0.000) 5.878 2.322 ( 0.000 4.988 0.000) 4.988 3.513 ( 0.000 -1.526 0.000) 1.526 3.646 ( 0.000 3.246 0.000) 3.246 3.650 ( 0.000 3.351 0.000) 3.351 3.864 ( 0.000 -1.308 0.000) 1.308 3.965 ( 0.000 -10.439 0.000) 10.439 4.018 ( 0.000 -1.204 0.000) 1.204 4.373 ( 0.000 -2.638 0.000) 2.638 4.376 ( 0.000 18.896 0.000) 18.896 4.540 ( 0.000 4.255 0.000) 4.255 4.756 ( 0.000 -13.550 0.000) 13.550 5.047 ( 0.000 -9.767 0.000) 9.767 5.348 ( 0.000 -10.209 0.000) 10.209 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -1.772 8.700 0.000) 8.879 0.716 ( -2.885 8.471 0.000) 8.949 0.933 ( -2.951 3.279 0.000) 4.411 1.039 ( 1.189 -0.756 0.000) 1.409 1.046 ( 0.392 4.978 0.000) 4.994 1.083 ( -5.540 2.739 0.000) 6.180 1.144 ( 2.615 -0.505 0.000) 2.663 1.226 ( -0.814 -0.103 0.000) 0.820 1.274 ( 1.080 0.851 0.000) 1.375 1.380 ( -0.801 -2.303 0.000) 2.438 1.477 ( -1.940 2.198 0.000) 2.932 1.480 ( -1.917 -1.060 0.000) 2.190 1.500 ( -1.750 -2.908 0.000) 3.394 1.594 ( -6.537 -2.692 0.000) 7.069 1.682 ( 1.830 6.175 0.000) 6.441 1.731 ( 0.430 1.582 0.000) 1.639 1.779 ( -2.305 -3.979 0.000) 4.598 1.955 ( 2.047 0.479 0.000) 2.102 1.981 ( 1.395 1.700 0.000) 2.200 2.027 ( -2.216 0.384 0.000) 2.250 2.230 ( 1.288 -0.373 0.000) 1.341 2.283 ( -1.228 6.553 0.000) 6.667 2.296 ( 3.635 -2.450 0.000) 4.383 2.299 ( 0.184 5.139 0.000) 5.142 3.518 ( 0.493 -1.670 0.000) 1.742 3.592 ( -3.353 3.659 0.000) 4.963 3.671 ( 0.211 1.143 0.000) 1.163 3.739 ( -8.948 -5.592 0.000) 10.552 3.951 ( 4.361 1.154 0.000) 4.512 4.190 ( 7.778 -5.144 0.000) 9.325 4.357 ( -0.645 8.261 0.000) 8.286 4.390 ( -0.226 8.245 0.000) 8.248 4.626 ( 8.493 2.435 0.000) 8.835 4.775 ( 2.249 -13.415 0.000) 13.602 5.042 ( -0.548 -9.484 0.000) 9.500 5.319 ( -3.057 -9.719 0.000) 10.189 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -3.580 3.904 0.000) 5.297 0.653 ( -2.969 6.752 0.000) 7.376 0.892 ( -1.524 3.326 0.000) 3.659 0.941 ( -6.178 2.600 0.000) 6.703 1.050 ( 0.282 -0.919 0.000) 0.961 1.074 ( -0.034 1.269 0.000) 1.270 1.205 ( 2.574 0.938 0.000) 2.740 1.213 ( -0.117 -0.523 0.000) 0.535 1.277 ( 0.139 4.218 0.000) 4.221 1.339 ( -2.631 0.801 0.000) 2.751 1.427 ( -3.060 1.416 0.000) 3.371 1.450 ( -0.524 0.086 0.000) 0.531 1.473 ( -0.909 -2.847 0.000) 2.988 1.474 ( -4.954 -1.431 0.000) 5.157 1.677 ( -0.386 -3.863 0.000) 3.882 1.731 ( -2.484 -3.213 0.000) 4.061 1.825 ( 6.881 11.697 0.000) 13.571 1.960 ( -0.898 1.277 0.000) 1.561 1.996 ( -0.073 1.874 0.000) 1.875 2.025 ( 0.914 0.228 0.000) 0.942 2.224 ( -2.449 6.813 0.000) 7.240 2.248 ( 0.035 0.921 0.000) 0.921 2.334 ( 1.807 4.497 0.000) 4.847 2.348 ( 1.476 -0.568 0.000) 1.581 3.520 ( -0.834 -1.234 0.000) 1.490 3.530 ( -2.593 1.904 0.000) 3.217 3.623 ( -2.201 -4.766 0.000) 5.250 3.659 ( -1.251 -1.261 0.000) 1.776 4.069 ( 7.184 4.399 0.000) 8.424 4.294 ( 3.474 -1.488 0.000) 3.779 4.326 ( -3.826 13.887 0.000) 14.405 4.365 ( -1.259 0.219 0.000) 1.278 4.832 ( 11.040 -1.510 0.000) 11.143 4.848 ( 4.757 -10.827 0.000) 11.826 5.023 ( -1.372 -9.406 0.000) 9.505 5.227 ( -6.417 -8.474 0.000) 10.630 ======================= Grid point 24 (16/60) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -0.483 3.437 0.000) 3.471 0.615 ( 0.483 3.437 0.000) 3.471 0.873 ( -0.457 1.107 0.000) 1.198 0.873 ( 0.457 1.107 0.000) 1.198 1.060 ( -0.824 0.975 0.000) 1.276 1.060 ( 0.824 0.975 0.000) 1.276 1.217 ( -0.449 0.984 0.000) 1.081 1.217 ( 0.449 0.984 0.000) 1.081 1.304 ( -1.951 3.540 0.000) 4.042 1.304 ( 1.951 3.540 0.000) 4.042 1.402 ( -1.667 1.519 0.000) 2.255 1.402 ( 1.667 1.519 0.000) 2.255 1.457 ( -0.738 -2.321 0.000) 2.436 1.457 ( 0.738 -2.321 0.000) 2.436 1.689 ( -1.574 -3.438 0.000) 3.781 1.689 ( 1.574 -3.438 0.000) 3.781 1.942 ( -3.120 6.711 0.000) 7.400 1.942 ( 3.120 6.711 0.000) 7.400 1.997 ( -1.654 2.707 0.000) 3.173 1.997 ( 1.654 2.707 0.000) 3.173 2.225 ( -1.811 2.451 0.000) 3.048 2.225 ( 1.811 2.451 0.000) 3.048 2.357 ( -0.465 2.317 0.000) 2.363 2.357 ( 0.465 2.317 0.000) 2.363 3.503 ( -0.039 -0.190 0.000) 0.194 3.503 ( 0.039 -0.190 0.000) 0.194 3.629 ( -1.558 -3.234 0.000) 3.590 3.629 ( 1.558 -3.234 0.000) 3.590 4.213 ( -7.059 8.463 0.000) 11.020 4.213 ( 7.059 8.463 0.000) 11.020 4.342 ( -1.612 0.832 0.000) 1.814 4.342 ( 1.612 0.832 0.000) 1.814 4.932 ( -2.748 -7.163 0.000) 7.672 4.932 ( 2.748 -7.163 0.000) 7.672 5.075 ( -8.361 -7.578 0.000) 11.285 5.075 ( 8.361 -7.578 0.000) 11.285 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 0.000 6.873 0.000) 6.873 0.933 ( 0.000 7.725 0.000) 7.725 1.002 ( 0.000 -0.311 0.000) 0.311 1.030 ( 0.000 1.384 0.000) 1.384 1.031 ( 0.000 -5.024 0.000) 5.024 1.086 ( 0.000 -2.167 0.000) 2.167 1.208 ( 0.000 2.242 0.000) 2.242 1.240 ( 0.000 -0.341 0.000) 0.341 1.323 ( 0.000 -0.860 0.000) 0.860 1.374 ( 0.000 8.661 0.000) 8.661 1.374 ( 0.000 -5.175 0.000) 5.175 1.497 ( 0.000 -2.477 0.000) 2.477 1.570 ( 0.000 3.994 0.000) 3.994 1.615 ( 0.000 -2.136 0.000) 2.136 1.639 ( 0.000 -4.552 0.000) 4.552 1.678 ( 0.000 -6.022 0.000) 6.022 1.922 ( 0.000 11.689 0.000) 11.689 1.986 ( 0.000 2.699 0.000) 2.699 2.027 ( 0.000 5.430 0.000) 5.430 2.038 ( 0.000 -1.918 0.000) 1.918 2.124 ( 0.000 -7.299 0.000) 7.299 2.153 ( 0.000 -5.667 0.000) 5.667 2.376 ( 0.000 3.510 0.000) 3.510 2.397 ( 0.000 1.579 0.000) 1.579 3.539 ( 0.000 4.289 0.000) 4.289 3.692 ( 0.000 -9.875 0.000) 9.875 3.700 ( 0.000 1.631 0.000) 1.631 3.704 ( 0.000 1.354 0.000) 1.354 3.921 ( 0.000 1.870 0.000) 1.870 3.973 ( 0.000 -2.684 0.000) 2.684 4.371 ( 0.000 2.921 0.000) 2.921 4.504 ( 0.000 -9.565 0.000) 9.565 4.665 ( 0.000 7.416 0.000) 7.416 4.766 ( 0.000 17.354 0.000) 17.354 4.843 ( 0.000 -9.361 0.000) 9.361 5.096 ( 0.000 -13.887 0.000) 13.887 ======================= Grid point 29 (18/60) ======================= q-point: ( 0.17 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -5.816 5.473 0.000) 7.986 0.880 ( -2.341 7.260 0.000) 7.628 0.954 ( -4.879 -3.523 0.000) 6.018 1.019 ( -2.311 -5.663 0.000) 6.117 1.065 ( 3.426 5.168 0.000) 6.200 1.147 ( 4.066 -1.203 0.000) 4.240 1.157 ( -3.389 4.040 0.000) 5.273 1.212 ( -2.483 -1.362 0.000) 2.832 1.332 ( 0.714 -0.298 0.000) 0.773 1.384 ( 0.426 6.602 0.000) 6.616 1.390 ( 1.038 -4.586 0.000) 4.702 1.473 ( -2.330 -1.701 0.000) 2.885 1.550 ( -1.683 4.653 0.000) 4.948 1.553 ( -4.665 -0.705 0.000) 4.718 1.604 ( -2.128 -4.844 0.000) 5.291 1.667 ( -0.914 -6.056 0.000) 6.124 1.960 ( 3.425 10.303 0.000) 10.858 1.975 ( -0.596 1.574 0.000) 1.684 2.012 ( -2.018 -1.558 0.000) 2.549 2.044 ( 0.955 3.395 0.000) 3.527 2.169 ( 3.719 -3.925 0.000) 5.407 2.210 ( 4.744 -5.505 0.000) 7.267 2.388 ( -0.207 2.787 0.000) 2.795 2.388 ( 0.131 2.616 0.000) 2.619 3.524 ( -1.044 2.378 0.000) 2.597 3.613 ( -5.360 -5.724 0.000) 7.842 3.659 ( -3.515 2.399 0.000) 4.256 3.685 ( -2.173 -0.072 0.000) 2.174 3.995 ( 6.909 3.180 0.000) 7.606 4.082 ( 8.455 -4.870 0.000) 9.757 4.385 ( 1.149 3.284 0.000) 3.479 4.519 ( 0.620 -9.186 0.000) 9.207 4.710 ( 4.348 5.561 0.000) 7.059 4.757 ( -0.300 16.495 0.000) 16.498 4.855 ( 0.993 -8.101 0.000) 8.161 5.076 ( -2.040 -13.467 0.000) 13.620 ======================= Grid point 30 (19/60) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -4.695 5.189 0.000) 6.998 0.796 ( -5.684 6.469 0.000) 8.611 0.857 ( -4.330 -5.017 0.000) 6.627 0.913 ( -7.006 -4.309 0.000) 8.225 1.119 ( 1.821 5.647 0.000) 5.934 1.129 ( -0.070 3.300 0.000) 3.301 1.187 ( 0.658 -1.986 0.000) 2.092 1.212 ( 2.049 -1.970 0.000) 2.843 1.338 ( -0.181 0.971 0.000) 0.988 1.373 ( -1.546 3.135 0.000) 3.496 1.394 ( -0.400 -3.593 0.000) 3.615 1.425 ( -2.168 -1.919 0.000) 2.895 1.493 ( -0.984 3.662 0.000) 3.792 1.520 ( -1.219 6.029 0.000) 6.151 1.588 ( 0.489 -4.433 0.000) 4.460 1.646 ( -1.363 -5.222 0.000) 5.397 1.975 ( 0.534 0.694 0.000) 0.876 2.000 ( 1.583 -1.642 0.000) 2.281 2.029 ( 2.758 5.554 0.000) 6.201 2.045 ( -1.047 2.576 0.000) 2.781 2.238 ( 3.031 0.319 0.000) 3.048 2.303 ( 4.371 -3.883 0.000) 5.847 2.354 ( -2.482 4.680 0.000) 5.298 2.398 ( -0.280 0.730 0.000) 0.782 3.511 ( -0.447 0.452 0.000) 0.636 3.543 ( -1.030 -2.707 0.000) 2.896 3.580 ( -4.091 2.539 0.000) 4.814 3.628 ( -3.395 -1.886 0.000) 3.883 4.161 ( 9.390 4.336 0.000) 10.343 4.244 ( 7.572 -3.318 0.000) 8.267 4.397 ( -0.407 3.243 0.000) 3.268 4.483 ( -4.717 -2.379 0.000) 5.282 4.783 ( 2.947 8.153 0.000) 8.669 4.815 ( 5.789 0.450 0.000) 5.806 4.869 ( 0.100 -4.941 0.000) 4.942 5.017 ( -3.869 -11.348 0.000) 11.990 ======================= Grid point 31 (20/60) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -1.772 5.242 0.000) 5.533 0.710 ( 1.772 5.242 0.000) 5.533 0.820 ( -1.377 -4.756 0.000) 4.951 0.820 ( 1.377 -4.756 0.000) 4.951 1.133 ( -0.132 4.671 0.000) 4.672 1.133 ( 0.132 4.671 0.000) 4.672 1.216 ( -1.394 -2.213 0.000) 2.615 1.216 ( 1.394 -2.213 0.000) 2.615 1.343 ( -1.046 1.520 0.000) 1.845 1.343 ( 1.046 1.520 0.000) 1.845 1.396 ( -0.748 -3.060 0.000) 3.150 1.396 ( 0.748 -3.060 0.000) 3.150 1.498 ( -1.008 6.331 0.000) 6.411 1.498 ( 1.008 6.331 0.000) 6.411 1.613 ( -1.777 -4.259 0.000) 4.615 1.613 ( 1.777 -4.259 0.000) 4.615 2.007 ( -2.391 1.947 0.000) 3.083 2.007 ( 2.391 1.947 0.000) 3.083 2.042 ( -1.477 -0.472 0.000) 1.551 2.042 ( 1.477 -0.472 0.000) 1.551 2.296 ( -3.172 4.599 0.000) 5.587 2.296 ( 3.172 4.599 0.000) 5.587 2.371 ( -2.480 -1.628 0.000) 2.967 2.371 ( 2.480 -1.628 0.000) 2.967 3.519 ( -1.815 1.604 0.000) 2.422 3.519 ( 1.815 1.604 0.000) 2.422 3.566 ( -2.610 -2.739 0.000) 3.784 3.566 ( 2.610 -2.739 0.000) 3.784 4.337 ( -7.472 3.217 0.000) 8.136 4.337 ( 7.472 3.217 0.000) 8.136 4.366 ( -5.248 0.592 0.000) 5.281 4.366 ( 5.248 0.592 0.000) 5.281 4.843 ( -2.404 0.217 0.000) 2.413 4.843 ( 2.404 0.217 0.000) 2.413 4.928 ( -5.185 -6.441 0.000) 8.269 4.928 ( 5.185 -6.441 0.000) 8.269 ======================= Grid point 63 (21/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 0.000 11.799) 11.799 0.273 ( 0.000 0.000 13.525) 13.525 0.460 ( 0.000 0.000 22.685) 22.685 0.850 ( 0.000 0.000 -5.559) 5.559 0.904 ( 0.000 0.000 -8.025) 8.025 1.006 ( 0.000 0.000 1.249) 1.249 1.157 ( 0.000 0.000 4.553) 4.553 1.288 ( 0.000 0.000 0.606) 0.606 1.321 ( 0.000 0.000 1.835) 1.835 1.323 ( 0.000 0.000 4.055) 4.055 1.414 ( 0.000 0.000 0.847) 0.847 1.480 ( 0.000 0.000 -3.171) 3.171 1.616 ( 0.000 0.000 6.361) 6.361 1.657 ( 0.000 0.000 -4.037) 4.037 1.697 ( 0.000 0.000 -5.623) 5.623 1.772 ( 0.000 0.000 1.991) 1.991 1.776 ( 0.000 0.000 2.061) 2.061 1.795 ( 0.000 0.000 -1.765) 1.765 1.893 ( 0.000 0.000 -4.533) 4.533 1.956 ( 0.000 0.000 1.155) 1.155 2.056 ( 0.000 0.000 -0.079) 0.079 2.075 ( 0.000 0.000 -7.635) 7.635 2.162 ( 0.000 0.000 -0.411) 0.411 2.330 ( 0.000 0.000 -0.432) 0.432 3.480 ( 0.000 0.000 -1.306) 1.306 3.499 ( 0.000 0.000 -0.620) 0.620 3.697 ( 0.000 0.000 0.771) 0.771 3.810 ( 0.000 0.000 -1.979) 1.979 3.873 ( 0.000 0.000 0.841) 0.841 3.924 ( 0.000 0.000 -0.238) 0.238 3.971 ( 0.000 0.000 7.264) 7.264 4.416 ( 0.000 0.000 -3.400) 3.400 4.607 ( 0.000 0.000 2.773) 2.773 5.160 ( 0.000 0.000 -13.195) 13.195 5.600 ( 0.000 0.000 8.823) 8.823 6.019 ( 0.000 0.000 -4.143) 4.143 ======================= Grid point 64 (22/60) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 8.955 0.000 7.733) 11.832 0.409 ( 11.274 0.000 8.059) 13.858 0.621 ( 12.996 0.000 17.041) 21.431 0.867 ( 1.576 0.000 -4.946) 5.191 0.870 ( -2.050 0.000 -5.367) 5.745 0.985 ( -3.062 0.000 0.469) 3.098 1.174 ( 1.577 0.000 4.254) 4.537 1.265 ( -1.934 0.000 0.251) 1.950 1.315 ( -1.234 0.000 1.002) 1.590 1.344 ( 1.636 0.000 3.501) 3.865 1.379 ( -2.215 0.000 1.246) 2.542 1.416 ( -5.611 0.000 -2.167) 6.015 1.585 ( -1.817 0.000 2.109) 2.784 1.603 ( -4.456 0.000 -1.725) 4.778 1.668 ( -9.368 0.000 -4.507) 10.396 1.729 ( 0.181 0.000 -0.573) 0.601 1.792 ( 2.730 0.000 1.123) 2.952 1.829 ( 2.970 0.000 0.354) 2.991 1.876 ( -4.722 0.000 1.477) 4.948 1.912 ( -2.412 0.000 2.239) 3.291 2.010 ( -2.864 0.000 -1.468) 3.218 2.074 ( -5.115 0.000 -2.863) 5.862 2.131 ( 2.577 0.000 -6.920) 7.384 2.334 ( 0.314 0.000 -2.113) 2.136 3.516 ( 1.562 0.000 -0.443) 1.623 3.619 ( 3.006 0.000 -6.329) 7.007 3.706 ( 0.822 0.000 0.830) 1.168 3.814 ( 0.215 0.000 -1.892) 1.904 3.861 ( -0.957 0.000 1.069) 1.435 3.920 ( -0.436 0.000 -0.389) 0.584 4.107 ( 9.436 0.000 -5.200) 10.774 4.415 ( -1.753 0.000 -5.109) 5.401 4.686 ( 9.050 0.000 4.657) 10.178 5.125 ( -1.689 0.000 -5.887) 6.125 5.582 ( -0.914 0.000 9.558) 9.602 5.868 ( -8.765 0.000 4.014) 9.641 ======================= Grid point 65 (23/60) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 11.149 0.000 6.936) 13.130 0.643 ( 11.708 0.000 3.347) 12.177 0.839 ( -2.172 0.000 0.414) 2.211 0.881 ( 9.785 0.000 6.419) 11.702 0.894 ( 0.327 0.000 -3.001) 3.018 0.923 ( 0.729 0.000 3.349) 3.427 1.195 ( -0.295 0.000 3.604) 3.616 1.221 ( -2.176 0.000 -1.393) 2.583 1.258 ( -2.999 0.000 -2.575) 3.953 1.293 ( -6.018 0.000 -2.244) 6.423 1.344 ( -1.868 0.000 1.505) 2.399 1.385 ( 2.321 0.000 3.838) 4.485 1.509 ( -4.847 0.000 -1.717) 5.142 1.513 ( -4.364 0.000 0.747) 4.427 1.541 ( -3.907 0.000 -2.780) 4.796 1.684 ( -5.426 0.000 4.959) 7.351 1.755 ( -4.724 0.000 5.414) 7.185 1.824 ( -6.048 0.000 3.581) 7.028 1.847 ( 2.435 0.000 0.036) 2.435 1.873 ( 1.322 0.000 -0.344) 1.366 1.968 ( -2.170 0.000 -2.294) 3.158 1.977 ( -1.715 0.000 -1.449) 2.245 2.218 ( 4.809 0.000 -9.610) 10.746 2.333 ( -0.724 0.000 -5.132) 5.183 3.549 ( 1.626 0.000 -0.038) 1.626 3.612 ( -1.777 0.000 -1.238) 2.166 3.729 ( 1.555 0.000 0.905) 1.799 3.802 ( -1.585 0.000 -0.262) 1.606 3.856 ( 0.772 0.000 -0.003) 0.772 3.905 ( -1.097 0.000 -0.574) 1.238 4.223 ( 3.288 0.000 -5.092) 6.062 4.347 ( -4.176 0.000 -3.387) 5.377 4.902 ( 10.942 0.000 3.911) 11.620 5.117 ( -0.208 0.000 0.385) 0.437 5.585 ( 1.309 0.000 6.741) 6.867 5.733 ( -5.720 0.000 3.748) 6.838 ======================= Grid point 66 (24/60) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -8.907 0.000 7.059) 11.365 0.714 ( 8.907 0.000 7.059) 11.365 0.835 ( -6.995 0.000 0.200) 6.998 0.835 ( 6.995 0.000 0.200) 6.998 0.973 ( -4.175 0.000 1.644) 4.487 0.973 ( 4.175 0.000 1.644) 4.487 1.210 ( -1.857 0.000 -2.411) 3.044 1.210 ( 1.857 0.000 -2.411) 3.044 1.214 ( -3.752 0.000 -0.552) 3.792 1.214 ( 3.752 0.000 -0.552) 3.792 1.374 ( -6.898 0.000 -2.691) 7.404 1.374 ( 6.898 0.000 -2.691) 7.404 1.439 ( -3.255 0.000 2.660) 4.203 1.439 ( 3.255 0.000 2.660) 4.203 1.557 ( -5.381 0.000 5.593) 7.762 1.557 ( 5.381 0.000 5.593) 7.762 1.738 ( -2.343 0.000 5.342) 5.833 1.738 ( 2.343 0.000 5.342) 5.833 1.879 ( -0.725 0.000 -0.394) 0.825 1.879 ( 0.725 0.000 -0.394) 0.825 1.958 ( -0.558 0.000 -2.313) 2.379 1.958 ( 0.558 0.000 -2.313) 2.379 2.297 ( -3.036 0.000 -7.917) 8.479 2.297 ( 3.036 0.000 -7.917) 8.479 3.578 ( -1.525 0.000 0.081) 1.527 3.578 ( 1.525 0.000 0.081) 1.527 3.764 ( -2.003 0.000 0.731) 2.133 3.764 ( 2.003 0.000 0.731) 2.133 3.880 ( -1.399 0.000 -0.586) 1.516 3.880 ( 1.399 0.000 -0.586) 1.516 4.277 ( -2.918 0.000 -2.904) 4.117 4.277 ( 2.918 0.000 -2.904) 4.117 5.068 ( -5.509 0.000 3.328) 6.436 5.068 ( 5.509 0.000 3.328) 6.436 5.637 ( -3.962 0.000 4.291) 5.841 5.637 ( 3.962 0.000 4.291) 5.841 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 10.215 6.084) 11.889 0.362 ( 0.000 6.871 11.250) 13.182 0.656 ( 0.000 15.011 13.588) 20.248 0.863 ( 0.000 1.424 -4.417) 4.641 0.885 ( 0.000 0.217 -6.355) 6.359 1.009 ( 0.000 0.763 1.968) 2.111 1.148 ( 0.000 0.622 3.482) 3.537 1.274 ( 0.000 -2.605 1.436) 2.974 1.307 ( 0.000 -2.830 1.489) 3.198 1.351 ( 0.000 3.751 0.065) 3.751 1.421 ( 0.000 0.372 1.918) 1.954 1.480 ( 0.000 -0.490 -0.727) 0.877 1.577 ( 0.000 0.009 1.681) 1.681 1.722 ( 0.000 1.248 -2.679) 2.955 1.723 ( 0.000 0.141 0.057) 0.152 1.773 ( 0.000 -0.898 -0.946) 1.304 1.828 ( 0.000 3.690 -2.069) 4.230 1.862 ( 0.000 -1.449 -2.715) 3.078 1.895 ( 0.000 8.562 -1.756) 8.740 1.987 ( 0.000 3.569 1.566) 3.898 2.052 ( 0.000 -0.486 0.325) 0.585 2.057 ( 0.000 -1.229 -7.810) 7.906 2.177 ( 0.000 1.670 0.010) 1.670 2.319 ( 0.000 -0.926 -0.635) 1.123 3.499 ( 0.000 1.770 -1.548) 2.352 3.503 ( 0.000 0.982 -1.241) 1.583 3.771 ( 0.000 -4.009 6.911) 7.990 3.774 ( 0.000 7.206 0.823) 7.253 3.875 ( 0.000 0.258 1.048) 1.080 3.937 ( 0.000 3.322 -2.129) 3.945 4.210 ( 0.000 10.001 -11.273) 15.069 4.358 ( 0.000 -5.395 -2.885) 6.118 4.587 ( 0.000 -1.951 2.630) 3.275 5.090 ( 0.000 -6.385 -12.400) 13.947 5.534 ( 0.000 -6.004 8.785) 10.641 5.807 ( 0.000 -12.295 5.848) 13.615 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.17 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 4.650 7.314 6.471) 10.816 0.445 ( 7.469 4.061 10.737) 13.695 0.779 ( 9.764 11.148 8.771) 17.220 0.854 ( -1.765 -0.521 -4.678) 5.027 0.903 ( 2.673 2.847 -4.457) 5.927 0.957 ( -3.679 -0.365 2.868) 4.680 1.189 ( 2.802 1.871 3.075) 4.561 1.275 ( -1.554 -1.726 0.342) 2.348 1.278 ( -1.083 -1.889 2.214) 3.105 1.367 ( 0.587 1.869 -0.650) 2.065 1.374 ( -3.113 -0.020 2.209) 3.817 1.428 ( -4.554 0.503 -0.208) 4.586 1.534 ( -3.843 0.104 0.092) 3.845 1.680 ( -7.143 -1.748 -0.832) 7.401 1.723 ( 0.831 2.223 -2.890) 3.739 1.732 ( -3.019 2.350 3.006) 4.866 1.797 ( -0.703 2.842 -2.177) 3.649 1.878 ( 0.201 0.695 -0.606) 0.944 1.904 ( -1.641 3.243 0.675) 3.697 1.961 ( -1.772 6.316 1.119) 6.654 1.992 ( -3.011 -0.815 -0.617) 3.179 2.099 ( -0.765 1.579 -6.165) 6.410 2.110 ( -1.302 -0.651 -3.300) 3.607 2.328 ( 0.353 -0.531 -2.293) 2.380 3.498 ( 1.250 -0.788 -0.238) 1.497 3.577 ( 2.900 -1.535 -4.073) 5.231 3.748 ( -0.743 -0.663 2.831) 3.001 3.797 ( 0.470 3.602 1.796) 4.052 3.869 ( -0.300 0.465 2.334) 2.399 3.923 ( -0.666 1.662 -0.633) 1.899 4.226 ( 1.926 5.064 -7.750) 9.456 4.402 ( 0.454 -1.184 -5.450) 5.596 4.669 ( 9.386 -1.809 3.555) 10.198 5.085 ( 0.217 -4.327 -8.618) 9.646 5.524 ( -0.809 -5.590 8.673) 10.350 5.738 ( -5.517 -9.617 5.369) 12.319 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 9.777 2.544 5.549) 11.527 0.616 ( 9.329 -0.864 9.119) 13.074 0.818 ( -1.787 -1.440 -1.576) 2.785 0.861 ( -4.290 -1.706 5.216) 6.965 0.950 ( 5.344 3.257 -2.525) 6.749 1.003 ( 6.257 7.131 1.370) 9.586 1.208 ( -4.086 1.176 2.847) 5.117 1.214 ( -3.206 -1.535 -1.468) 3.846 1.250 ( -0.169 -0.086 -0.864) 0.885 1.306 ( -4.860 1.050 0.236) 4.978 1.360 ( 0.771 0.119 1.883) 2.038 1.393 ( 0.770 1.311 -1.557) 2.176 1.469 ( -1.335 1.922 -0.407) 2.376 1.546 ( -4.788 0.284 2.523) 5.420 1.621 ( -7.141 0.401 5.030) 8.744 1.728 ( -2.345 5.834 -1.176) 6.397 1.763 ( -2.298 3.793 2.702) 5.193 1.826 ( -4.823 1.800 0.440) 5.166 1.879 ( 0.290 -0.811 0.374) 0.939 1.930 ( -1.365 0.963 -0.857) 1.877 1.978 ( 0.113 3.983 -1.368) 4.213 1.995 ( -2.792 3.641 -0.305) 4.598 2.200 ( 4.830 -1.471 -9.643) 10.885 2.321 ( -1.125 -0.840 -5.088) 5.278 3.528 ( 1.650 -1.492 -0.122) 2.228 3.587 ( -1.114 -1.738 -1.458) 2.527 3.747 ( 0.518 -1.953 0.295) 2.042 3.784 ( -1.211 -0.056 -0.854) 1.483 3.880 ( 1.173 3.053 3.164) 4.550 3.916 ( -0.365 3.183 1.113) 3.392 4.264 ( 1.776 2.489 -3.795) 4.874 4.362 ( -3.312 0.831 -2.876) 4.464 4.891 ( 11.263 -1.176 2.481) 11.593 5.102 ( 0.589 -2.065 -2.923) 3.627 5.514 ( 0.121 -6.496 6.623) 9.278 5.629 ( -5.269 -8.797 3.994) 11.004 ======================= Grid point 73 (28/60) ======================= q-point: (-0.50 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -6.409 -0.567 7.635) 9.984 0.711 ( 6.409 -0.567 7.635) 9.984 0.789 ( -4.562 -2.379 3.331) 6.129 0.789 ( 4.562 -2.379 3.331) 6.129 1.035 ( -4.108 4.163 -1.832) 6.129 1.035 ( 4.108 4.163 -1.832) 6.129 1.153 ( -2.224 -2.499 -1.877) 3.836 1.153 ( 2.224 -2.499 -1.877) 3.836 1.264 ( -0.203 2.384 1.194) 2.673 1.264 ( 0.203 2.384 1.194) 2.673 1.369 ( -2.207 -0.176 -3.486) 4.129 1.369 ( 2.207 -0.176 -3.486) 4.129 1.511 ( -2.505 2.240 3.332) 4.732 1.511 ( 2.505 2.240 3.332) 4.732 1.583 ( -8.208 4.776 5.833) 11.144 1.583 ( 8.208 4.776 5.833) 11.144 1.766 ( -1.582 3.909 1.874) 4.615 1.766 ( 1.582 3.909 1.874) 4.615 1.900 ( -1.579 -1.230 -1.538) 2.524 1.900 ( 1.579 -1.230 -1.538) 2.524 1.979 ( -0.127 4.303 -1.095) 4.442 1.979 ( 0.127 4.303 -1.095) 4.442 2.280 ( -3.169 -1.361 -7.770) 8.501 2.280 ( 3.169 -1.361 -7.770) 8.501 3.559 ( -1.522 -1.537 -0.166) 2.169 3.559 ( 1.522 -1.537 -0.166) 2.169 3.762 ( -0.977 -2.014 -0.752) 2.362 3.762 ( 0.977 -2.014 -0.752) 2.362 3.903 ( -1.011 4.280 2.201) 4.918 3.903 ( 1.011 4.280 2.201) 4.918 4.303 ( -2.439 1.735 -2.020) 3.611 4.303 ( 2.439 1.735 -2.020) 3.611 5.062 ( -5.495 -0.841 1.200) 5.687 5.062 ( 5.495 -0.841 1.200) 5.687 5.544 ( -3.128 -8.356 4.254) 9.884 5.544 ( 3.128 -8.356 4.254) 9.884 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.000 9.233 6.834) 11.487 0.584 ( 0.000 10.453 2.915) 10.852 0.893 ( 0.000 4.491 -3.003) 5.402 0.919 ( 0.000 3.977 -2.384) 4.637 0.962 ( 0.000 6.938 3.468) 7.756 1.032 ( 0.000 0.697 0.793) 1.056 1.221 ( 0.000 -2.275 -0.429) 2.315 1.231 ( 0.000 8.030 0.462) 8.043 1.253 ( 0.000 -0.907 2.925) 3.063 1.382 ( 0.000 -1.188 -0.681) 1.369 1.439 ( 0.000 2.143 1.554) 2.647 1.451 ( 0.000 -2.239 0.129) 2.243 1.608 ( 0.000 2.416 2.390) 3.398 1.647 ( 0.000 -5.940 -0.111) 5.941 1.710 ( 0.000 -2.644 -2.113) 3.385 1.750 ( 0.000 -1.248 -1.174) 1.713 1.875 ( 0.000 2.484 0.328) 2.506 1.884 ( 0.000 -0.036 0.168) 0.172 2.013 ( 0.000 3.982 -2.244) 4.570 2.026 ( 0.000 -2.083 1.151) 2.380 2.054 ( 0.000 2.543 -7.931) 8.329 2.137 ( 0.000 6.451 -1.604) 6.647 2.237 ( 0.000 4.027 1.203) 4.203 2.299 ( 0.000 -0.733 -0.199) 0.760 3.526 ( 0.000 0.568 -1.751) 1.841 3.551 ( 0.000 2.950 -2.053) 3.594 3.689 ( 0.000 -2.813 6.739) 7.303 3.878 ( 0.000 0.405 1.093) 1.165 3.995 ( 0.000 12.200 -0.819) 12.228 4.011 ( 0.000 3.234 -0.131) 3.237 4.205 ( 0.000 -7.910 -0.513) 7.926 4.325 ( 0.000 2.400 -8.432) 8.767 4.533 ( 0.000 -2.658 2.408) 3.587 4.909 ( 0.000 -10.254 -9.700) 14.115 5.367 ( 0.000 -9.471 8.657) 12.832 5.586 ( 0.000 -9.561 3.737) 10.266 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.17 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.886 7.544 5.791) 9.552 0.592 ( 2.264 9.541 5.801) 11.393 0.859 ( -3.918 1.109 -3.534) 5.392 0.939 ( 2.554 4.757 -0.513) 5.423 0.962 ( -2.509 3.058 0.551) 3.993 1.037 ( 3.252 4.375 2.072) 5.832 1.211 ( -1.076 -1.285 0.301) 1.703 1.224 ( 0.125 -2.237 -1.050) 2.474 1.314 ( 3.365 7.049 2.257) 8.131 1.358 ( -2.799 -1.664 2.343) 4.012 1.400 ( -2.980 1.438 -0.637) 3.370 1.430 ( -1.243 0.051 -1.521) 1.965 1.581 ( -2.804 0.613 2.560) 3.846 1.592 ( -4.060 -2.087 -0.109) 4.566 1.704 ( -2.013 -2.751 2.739) 4.373 1.757 ( 1.048 -0.842 -0.210) 1.360 1.861 ( -2.554 -0.643 -0.118) 2.636 1.890 ( 1.012 2.791 -1.368) 3.269 1.958 ( -3.527 0.184 -0.764) 3.614 1.991 ( -2.911 1.937 -0.293) 3.509 2.096 ( 3.783 2.977 -8.837) 10.063 2.139 ( -0.132 6.623 -1.868) 6.883 2.186 ( -4.436 5.165 1.093) 6.896 2.317 ( 0.872 -0.326 -1.910) 2.125 3.512 ( -0.743 1.789 -0.660) 2.046 3.558 ( 0.265 -0.753 -1.857) 2.021 3.694 ( 0.173 -2.227 3.639) 4.270 3.823 ( -6.024 -2.315 -0.329) 6.462 3.962 ( 0.908 1.623 2.282) 2.944 4.022 ( 1.634 12.950 0.796) 13.077 4.263 ( 2.444 -0.773 -2.314) 3.453 4.374 ( 1.919 -1.253 -4.893) 5.403 4.618 ( 9.802 -2.452 1.579) 10.226 4.936 ( 2.695 -9.439 -8.425) 12.936 5.354 ( -1.278 -10.008 7.947) 12.843 5.541 ( -4.365 -8.914 3.473) 10.515 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 4.074 2.649 5.964) 7.693 0.654 ( 2.669 3.628 8.061) 9.234 0.789 ( -1.828 0.474 -1.933) 2.702 0.880 ( -3.927 2.873 2.680) 5.555 1.027 ( 4.456 3.683 -1.852) 6.071 1.088 ( 0.880 0.974 1.669) 2.124 1.181 ( -2.956 -0.974 -1.609) 3.504 1.214 ( -2.139 -1.435 -0.257) 2.589 1.277 ( -2.260 2.222 1.969) 3.731 1.321 ( -2.311 -0.949 -1.253) 2.795 1.343 ( -1.824 0.519 -2.087) 2.820 1.443 ( -0.182 2.555 -3.469) 4.312 1.496 ( -2.955 -3.032 3.784) 5.678 1.592 ( -0.341 3.855 5.019) 6.338 1.617 ( -0.948 3.892 6.006) 7.219 1.789 ( 1.562 -1.350 1.706) 2.678 1.823 ( -0.974 -3.165 0.002) 3.311 1.889 ( -2.271 4.866 -2.547) 5.943 1.891 ( -3.000 3.480 -0.986) 4.699 1.944 ( -1.992 3.103 -2.937) 4.714 2.101 ( -2.183 5.789 0.744) 6.232 2.128 ( -1.059 6.987 -2.206) 7.403 2.185 ( 4.345 1.358 -8.378) 9.535 2.312 ( -1.452 0.277 -4.470) 4.708 3.508 ( 0.415 -0.107 -0.002) 0.428 3.552 ( -0.996 -1.564 -0.666) 1.971 3.690 ( -0.333 -2.514 0.193) 2.543 3.729 ( -2.965 -4.266 -0.268) 5.202 4.005 ( 2.604 4.876 2.618) 6.116 4.051 ( 0.936 11.091 2.170) 11.341 4.299 ( 1.457 0.790 -1.510) 2.242 4.365 ( -1.804 -0.488 -1.514) 2.405 4.853 ( 12.007 -2.345 -0.096) 12.234 5.003 ( 3.431 -7.447 -5.057) 9.633 5.322 ( -1.603 -11.320 5.996) 12.910 5.430 ( -6.502 -8.969 3.133) 11.512 ======================= Grid point 80 (32/60) ======================= q-point: (-0.50 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -1.579 -2.330 7.175) 7.708 0.666 ( 1.579 -2.330 7.175) 7.708 0.810 ( -3.038 3.396 1.885) 4.931 0.810 ( 3.038 3.396 1.885) 4.931 1.091 ( -2.126 0.298 1.022) 2.378 1.091 ( 2.126 0.298 1.022) 2.378 1.137 ( -3.062 1.632 -3.056) 4.624 1.137 ( 3.062 1.632 -3.056) 4.624 1.284 ( -1.341 -0.474 0.478) 1.500 1.284 ( 1.341 -0.474 0.478) 1.500 1.376 ( -4.324 0.989 -2.537) 5.110 1.376 ( 4.324 0.989 -2.537) 5.110 1.507 ( -2.963 -1.030 4.936) 5.848 1.507 ( 2.963 -1.030 4.936) 5.848 1.749 ( -7.935 8.066 2.350) 11.556 1.749 ( 7.935 8.066 2.350) 11.556 1.813 ( -1.308 -1.417 2.699) 3.317 1.813 ( 1.308 -1.417 2.699) 3.317 1.903 ( -1.911 3.722 -4.275) 5.982 1.903 ( 1.911 3.722 -4.275) 5.982 2.101 ( -1.355 6.019 -1.843) 6.439 2.101 ( 1.355 6.019 -1.843) 6.439 2.263 ( -3.431 0.598 -6.625) 7.485 2.263 ( 3.431 0.598 -6.625) 7.485 3.526 ( -1.302 -1.395 0.129) 1.913 3.526 ( 1.302 -1.395 0.129) 1.913 3.695 ( -0.901 -3.561 -0.650) 3.731 3.695 ( 0.901 -3.561 -0.650) 3.731 4.047 ( -1.397 8.227 2.525) 8.719 4.047 ( 1.397 8.227 2.525) 8.719 4.328 ( -1.717 0.646 -0.764) 1.987 4.328 ( 1.717 0.646 -0.764) 1.987 5.019 ( -3.525 -3.516 -1.690) 5.258 5.019 ( 3.525 -3.516 -1.690) 5.258 5.324 ( -2.961 -11.468 3.836) 12.450 5.324 ( 2.961 -11.468 3.836) 12.450 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.000 9.108 2.182) 9.366 0.786 ( 0.000 8.663 3.537) 9.358 0.969 ( 0.000 2.932 -2.574) 3.902 1.016 ( 0.000 -0.410 1.528) 1.583 1.020 ( 0.000 3.448 -4.087) 5.348 1.052 ( 0.000 2.867 0.862) 2.993 1.190 ( 0.000 -0.303 -2.894) 2.910 1.302 ( 0.000 5.185 6.099) 8.005 1.308 ( 0.000 -2.242 6.313) 6.699 1.391 ( 0.000 -3.321 0.601) 3.375 1.403 ( 0.000 2.071 -7.569) 7.848 1.492 ( 0.000 -3.060 0.012) 3.060 1.526 ( 0.000 0.614 0.541) 0.818 1.620 ( 0.000 -5.453 -4.744) 7.227 1.688 ( 0.000 2.067 0.419) 2.109 1.755 ( 0.000 5.828 3.705) 6.906 1.832 ( 0.000 -4.052 1.605) 4.359 1.934 ( 0.000 2.532 0.449) 2.572 1.978 ( 0.000 -1.493 1.254) 1.950 2.052 ( 0.000 0.367 -0.382) 0.530 2.160 ( 0.000 1.918 -6.299) 6.585 2.191 ( 0.000 2.530 -4.582) 5.234 2.286 ( 0.000 -1.099 1.481) 1.845 2.329 ( 0.000 4.040 0.627) 4.088 3.516 ( 0.000 -0.595 0.387) 0.709 3.614 ( 0.000 2.891 -2.680) 3.942 3.675 ( 0.000 0.849 2.428) 2.572 3.862 ( 0.000 -4.382 -1.143) 4.528 3.988 ( 0.000 -5.037 3.012) 5.869 4.056 ( 0.000 0.825 3.553) 3.647 4.344 ( 0.000 15.182 -3.166) 15.509 4.350 ( 0.000 0.519 -3.197) 3.239 4.512 ( 0.000 1.565 -1.096) 1.911 4.688 ( 0.000 -10.031 -4.751) 11.099 5.158 ( 0.000 -9.746 8.657) 13.036 5.380 ( 0.000 -10.351 2.244) 10.591 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.17 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -2.107 7.199 2.350) 7.861 0.784 ( -1.020 7.907 4.550) 9.180 0.906 ( -4.182 3.418 -1.908) 5.728 0.999 ( -1.809 0.104 -4.221) 4.594 1.052 ( 1.900 5.332 0.499) 5.682 1.083 ( 1.924 1.403 1.823) 2.999 1.190 ( -0.355 -0.638 -1.202) 1.406 1.204 ( -3.544 -0.038 2.132) 4.136 1.327 ( -1.419 0.200 1.447) 2.037 1.379 ( -1.295 -0.893 -1.442) 2.134 1.415 ( -1.658 -0.602 -1.277) 2.178 1.450 ( -2.179 -2.070 -0.669) 3.079 1.512 ( -1.274 1.285 -0.372) 1.847 1.609 ( -1.711 -5.473 0.209) 5.737 1.693 ( 0.841 -0.333 1.230) 1.527 1.771 ( 2.174 8.551 4.354) 9.839 1.804 ( -2.881 -3.949 1.518) 5.119 1.938 ( 0.434 1.849 -0.931) 2.115 1.955 ( -0.623 0.463 -1.967) 2.115 2.020 ( -2.738 0.503 -0.637) 2.855 2.188 ( 1.218 -0.780 -5.140) 5.340 2.219 ( 2.908 6.171 -5.572) 8.808 2.302 ( -2.031 4.690 1.039) 5.215 2.311 ( 1.378 -0.447 0.733) 1.623 3.520 ( 0.357 -0.749 0.212) 0.856 3.580 ( -2.831 2.797 -1.303) 4.188 3.671 ( -0.643 -0.337 0.547) 0.909 3.743 ( -8.070 -5.114 0.059) 9.554 3.994 ( 3.853 1.752 4.094) 5.889 4.201 ( 6.803 -2.418 1.229) 7.324 4.340 ( -0.427 13.601 -3.042) 13.944 4.357 ( 0.375 -0.118 -2.463) 2.495 4.592 ( 7.976 0.176 -1.808) 8.180 4.727 ( 4.135 -8.986 -3.551) 10.510 5.138 ( -1.991 -9.724 7.707) 12.567 5.347 ( -3.389 -9.858 1.937) 10.603 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -1.887 3.419 3.235) 5.071 0.719 ( -4.557 3.819 4.164) 7.259 0.861 ( -0.750 3.835 -1.310) 4.121 0.932 ( -4.322 0.991 -1.679) 4.741 1.076 ( 0.858 0.830 3.081) 3.304 1.107 ( 0.342 1.339 2.041) 2.465 1.171 ( -1.116 -0.611 -3.145) 3.393 1.196 ( 0.220 1.587 0.219) 1.617 1.289 ( -1.354 0.048 -3.301) 3.568 1.340 ( -2.833 1.654 -3.210) 4.590 1.357 ( -0.500 0.797 0.826) 1.252 1.440 ( -0.274 -2.247 1.533) 2.734 1.473 ( -2.276 1.252 -1.014) 2.789 1.545 ( -4.149 -3.091 4.877) 7.110 1.712 ( 0.720 -3.669 2.558) 4.530 1.747 ( -2.014 -3.825 0.746) 4.387 1.853 ( 5.018 10.561 2.487) 11.954 1.943 ( 0.076 1.619 -1.877) 2.480 1.951 ( -0.609 2.017 -3.412) 4.010 1.988 ( 0.267 0.374 -3.072) 3.107 2.196 ( -0.345 0.580 -4.675) 4.723 2.241 ( -3.382 6.579 1.189) 7.492 2.279 ( 2.854 5.906 -4.986) 8.239 2.336 ( 0.413 1.044 -1.129) 1.592 3.522 ( -0.617 0.005 0.040) 0.618 3.528 ( -1.977 0.668 0.018) 2.087 3.627 ( -2.482 -4.021 0.225) 4.731 3.655 ( -1.620 -2.008 -0.339) 2.602 4.096 ( 5.964 3.925 2.526) 7.573 4.273 ( 0.169 3.644 -1.027) 3.789 4.324 ( -0.458 6.371 -1.393) 6.537 4.355 ( -0.466 0.071 -1.134) 1.228 4.779 ( 9.320 -5.589 -2.213) 11.090 4.848 ( 7.689 -4.434 -1.246) 8.963 5.086 ( -2.953 -10.065 5.354) 11.777 5.249 ( -6.588 -8.792 1.443) 11.081 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -1.385 1.598 3.754) 4.308 0.656 ( 1.385 1.598 3.754) 4.308 0.868 ( -1.828 0.678 -0.332) 1.977 0.868 ( 1.828 0.678 -0.332) 1.977 1.091 ( -1.000 0.573 2.880) 3.102 1.091 ( 1.000 0.573 2.880) 3.102 1.177 ( -1.491 1.906 -2.092) 3.199 1.177 ( 1.491 1.906 -2.092) 3.199 1.295 ( -1.570 1.554 -3.985) 4.557 1.295 ( 1.570 1.554 -3.985) 4.557 1.396 ( -3.376 1.036 0.583) 3.579 1.396 ( 3.376 1.036 0.583) 3.579 1.477 ( -2.321 -1.421 3.145) 4.160 1.477 ( 2.321 -1.421 3.145) 4.160 1.723 ( -0.662 -4.038 1.914) 4.518 1.723 ( 0.662 -4.038 1.914) 4.518 1.921 ( -2.000 4.123 -2.004) 5.001 1.921 ( 2.000 4.123 -2.004) 5.001 1.980 ( -2.238 3.534 -1.947) 4.614 1.980 ( 2.238 3.534 -1.947) 4.614 2.193 ( -0.921 3.766 -2.119) 4.418 2.193 ( 0.921 3.766 -2.119) 4.418 2.324 ( -1.564 3.895 -3.108) 5.223 2.324 ( 1.564 3.895 -3.108) 5.223 3.508 ( -0.215 -0.146 0.504) 0.567 3.508 ( 0.215 -0.146 0.504) 0.567 3.624 ( -1.303 -3.126 -0.459) 3.418 3.624 ( 1.303 -3.126 -0.459) 3.418 4.209 ( -5.244 6.444 0.013) 8.308 4.209 ( 5.244 6.444 0.013) 8.308 4.340 ( -1.083 0.765 -0.732) 1.514 4.340 ( 1.083 0.765 -0.732) 1.514 4.916 ( -3.720 -5.473 -0.631) 6.648 4.916 ( 3.720 -5.473 -0.631) 6.648 5.105 ( -6.766 -8.863 2.069) 11.341 5.105 ( 6.766 -8.863 2.069) 11.341 ======================= Grid point 91 (37/60) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 5.869 -1.965) 6.189 0.940 ( 0.000 4.481 3.494) 5.682 0.985 ( 0.000 -0.130 -2.414) 2.418 1.006 ( 0.000 0.894 0.037) 0.895 1.074 ( 0.000 -0.003 1.261) 1.261 1.086 ( 0.000 -0.826 2.581) 2.710 1.231 ( 0.000 4.210 -2.438) 4.865 1.271 ( 0.000 -0.183 4.276) 4.280 1.321 ( 0.000 -2.537 1.258) 2.832 1.363 ( 0.000 -6.021 -1.215) 6.142 1.423 ( 0.000 1.245 -5.812) 5.944 1.434 ( 0.000 5.081 4.600) 6.854 1.513 ( 0.000 -2.832 -6.342) 6.946 1.568 ( 0.000 -1.100 1.317) 1.716 1.670 ( 0.000 -0.050 1.382) 1.382 1.736 ( 0.000 -4.686 2.588) 5.353 1.973 ( 0.000 10.700 3.340) 11.210 1.988 ( 0.000 3.992 -2.112) 4.516 1.997 ( 0.000 2.485 0.852) 2.627 2.038 ( 0.000 -1.591 -0.083) 1.593 2.092 ( 0.000 -5.089 -5.123) 7.221 2.170 ( 0.000 -6.837 3.310) 7.596 2.330 ( 0.000 4.292 -4.322) 6.091 2.378 ( 0.000 0.125 -1.890) 1.894 3.546 ( 0.000 3.985 0.749) 4.055 3.664 ( 0.000 1.196 -2.870) 3.109 3.687 ( 0.000 -0.124 -1.111) 1.118 3.688 ( 0.000 -8.255 -0.409) 8.265 3.988 ( 0.000 2.373 6.043) 6.492 4.041 ( 0.000 -2.087 6.145) 6.490 4.379 ( 0.000 3.005 -0.190) 3.011 4.483 ( 0.000 -6.241 -3.573) 7.191 4.595 ( 0.000 5.248 -4.958) 7.220 4.626 ( 0.000 5.547 -5.590) 7.875 5.014 ( 0.000 -1.132 9.593) 9.659 5.152 ( 0.000 -10.822 4.240) 11.623 ======================= Grid point 92 (38/60) ======================= q-point: ( 0.17 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -4.773 4.956 -0.782) 6.925 0.915 ( -2.765 1.030 1.522) 3.320 0.936 ( -4.281 2.196 0.184) 4.815 1.015 ( -0.767 0.230 -1.075) 1.341 1.089 ( 1.299 0.865 2.572) 3.009 1.127 ( 2.311 -0.325 -0.289) 2.351 1.195 ( -5.322 2.139 2.837) 6.399 1.237 ( 0.418 2.700 0.182) 2.738 1.294 ( -1.570 -2.273 -1.828) 3.313 1.359 ( -1.359 -3.535 -1.846) 4.213 1.393 ( -0.773 0.935 -5.000) 5.145 1.436 ( -1.271 -0.470 0.970) 1.666 1.514 ( 0.414 0.135 -1.251) 1.324 1.562 ( -0.739 0.835 0.709) 1.322 1.643 ( -1.841 -1.533 2.870) 3.739 1.701 ( -2.925 -4.916 2.324) 6.175 1.970 ( -1.187 2.299 -0.281) 2.603 1.991 ( -0.675 1.840 -3.732) 4.215 1.996 ( 1.150 6.492 2.435) 7.028 2.020 ( -0.606 1.377 -0.508) 1.588 2.134 ( 3.525 -1.941 -3.554) 5.369 2.225 ( 4.558 -5.906 2.320) 7.813 2.347 ( 1.414 3.832 -3.965) 5.692 2.377 ( -0.328 1.235 -1.215) 1.763 3.532 ( -1.004 2.364 0.855) 2.706 3.616 ( -4.761 -4.614 0.349) 6.639 3.638 ( -2.651 1.580 -2.036) 3.698 3.669 ( -2.233 -0.994 -1.126) 2.691 4.046 ( 5.481 3.268 4.733) 7.945 4.126 ( 6.687 -4.057 4.116) 8.839 4.381 ( 0.110 2.889 -1.162) 3.115 4.474 ( -1.262 -4.630 -4.954) 6.897 4.633 ( 3.878 5.883 -4.790) 8.520 4.679 ( 5.097 2.381 -3.044) 6.397 4.997 ( -1.712 -1.210 8.557) 8.810 5.128 ( -2.444 -10.415 3.848) 11.369 ======================= Grid point 93 (39/60) ======================= q-point: ( 0.33 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -3.891 4.511 0.524) 5.980 0.823 ( -6.741 5.026 1.370) 8.519 0.846 ( -3.412 -3.845 0.012) 5.141 0.919 ( -7.196 -2.828 -0.348) 7.740 1.113 ( 1.213 2.653 0.781) 3.020 1.145 ( -0.606 2.557 0.722) 2.725 1.160 ( 1.411 -0.603 -1.184) 1.938 1.227 ( -1.540 -2.271 0.191) 2.751 1.301 ( 1.711 3.125 -3.954) 5.322 1.334 ( -0.399 0.257 -0.280) 0.551 1.387 ( -0.155 -1.145 -3.773) 3.946 1.408 ( -1.367 -1.865 0.667) 2.406 1.512 ( -0.670 3.592 1.936) 4.135 1.542 ( -1.306 3.752 0.750) 4.043 1.622 ( -0.142 -4.643 1.899) 5.018 1.651 ( -1.786 -5.067 1.071) 5.478 1.955 ( -0.215 0.907 -1.666) 1.909 1.972 ( 0.356 -0.469 -2.781) 2.842 2.003 ( -0.924 2.180 -3.188) 3.971 2.027 ( 0.141 2.213 -1.547) 2.704 2.213 ( 4.399 3.477 -1.169) 5.727 2.310 ( 3.740 -3.656 0.832) 5.296 2.356 ( -1.948 3.505 -0.018) 4.010 2.372 ( 0.689 2.097 -2.572) 3.389 3.518 ( -0.476 0.526 0.735) 1.022 3.548 ( -1.481 -1.900 0.546) 2.470 3.574 ( -3.305 1.550 -0.558) 3.692 3.616 ( -2.971 -1.925 -1.019) 3.683 4.177 ( 7.275 3.835 1.565) 8.371 4.249 ( 5.408 -2.757 0.500) 6.090 4.375 ( -0.943 1.956 -2.511) 3.320 4.424 ( -3.882 -1.084 -5.074) 6.480 4.739 ( 6.399 3.404 -1.746) 7.456 4.803 ( 7.021 -1.594 -1.051) 7.276 4.948 ( -3.320 -1.243 5.673) 6.689 5.057 ( -4.798 -8.950 2.753) 10.522 ======================= Grid point 94 (40/60) ======================= q-point: (-0.50 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -2.292 4.416 1.127) 5.101 0.724 ( 2.292 4.416 1.127) 5.101 0.821 ( -1.774 -4.283 -0.086) 4.637 0.821 ( 1.774 -4.283 -0.086) 4.637 1.133 ( -0.884 3.109 0.289) 3.245 1.133 ( 0.884 3.109 0.289) 3.245 1.192 ( -1.856 -1.479 -1.465) 2.789 1.192 ( 1.856 -1.479 -1.465) 2.789 1.329 ( -0.791 2.354 -1.852) 3.098 1.329 ( 0.791 2.354 -1.852) 3.098 1.388 ( -0.424 -2.479 -0.175) 2.521 1.388 ( 0.424 -2.479 -0.175) 2.521 1.514 ( -1.124 5.149 1.476) 5.473 1.514 ( 1.124 5.149 1.476) 5.473 1.629 ( -0.691 -5.071 0.644) 5.158 1.629 ( 0.691 -5.071 0.644) 5.158 1.971 ( -1.618 1.807 -3.075) 3.916 1.971 ( 1.618 1.807 -3.075) 3.916 2.005 ( -1.993 -1.016 -3.487) 4.143 2.005 ( 1.993 -1.016 -3.487) 4.143 2.297 ( -3.898 5.132 0.365) 6.455 2.297 ( 3.898 5.132 0.365) 6.455 2.364 ( -1.596 -0.680 -0.790) 1.906 2.364 ( 1.596 -0.680 -0.790) 1.906 3.522 ( -1.314 1.402 0.305) 1.945 3.522 ( 1.314 1.402 0.305) 1.945 3.564 ( -2.042 -2.531 -0.163) 3.256 3.564 ( 2.042 -2.531 -0.163) 3.256 4.304 ( -3.838 3.049 -2.321) 5.423 4.304 ( 3.838 3.049 -2.321) 5.423 4.348 ( -1.238 -0.791 -2.151) 2.605 4.348 ( 1.238 -0.791 -2.151) 2.605 4.857 ( -5.074 1.026 1.588) 5.414 4.857 ( 5.074 1.026 1.588) 5.414 4.946 ( -6.315 -6.431 1.248) 9.099 4.946 ( 6.315 -6.431 1.248) 9.099 ======================= Grid point 126 (41/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 0.000 12.190) 12.190 0.517 ( 0.000 0.000 11.346) 11.346 0.680 ( 0.000 0.000 -8.933) 8.933 0.711 ( 0.000 0.000 -8.595) 8.595 0.888 ( 0.000 0.000 13.286) 13.286 1.020 ( 0.000 0.000 -0.910) 0.910 1.244 ( 0.000 0.000 6.155) 6.155 1.312 ( 0.000 0.000 1.966) 1.966 1.355 ( 0.000 0.000 0.376) 0.376 1.359 ( 0.000 0.000 -1.918) 1.918 1.419 ( 0.000 0.000 -0.226) 0.226 1.472 ( 0.000 0.000 3.877) 3.877 1.506 ( 0.000 0.000 -12.385) 12.385 1.568 ( 0.000 0.000 -5.048) 5.048 1.742 ( 0.000 0.000 2.406) 2.406 1.754 ( 0.000 0.000 -1.199) 1.199 1.803 ( 0.000 0.000 0.933) 0.933 1.804 ( 0.000 0.000 0.758) 0.758 1.862 ( 0.000 0.000 4.292) 4.292 1.965 ( 0.000 0.000 -3.983) 3.983 1.994 ( 0.000 0.000 1.878) 1.878 2.035 ( 0.000 0.000 -1.894) 1.894 2.171 ( 0.000 0.000 2.176) 2.176 2.260 ( 0.000 0.000 -5.784) 5.784 3.464 ( 0.000 0.000 -0.034) 0.034 3.478 ( 0.000 0.000 -1.215) 1.215 3.722 ( 0.000 0.000 1.780) 1.780 3.764 ( 0.000 0.000 -2.450) 2.450 3.893 ( 0.000 0.000 1.144) 1.144 3.913 ( 0.000 0.000 -0.848) 0.848 4.146 ( 0.000 0.000 9.642) 9.642 4.314 ( 0.000 0.000 -7.122) 7.122 4.704 ( 0.000 0.000 7.590) 7.590 4.903 ( 0.000 0.000 -12.431) 12.431 5.763 ( 0.000 0.000 8.019) 8.019 5.910 ( 0.000 0.000 -6.855) 6.855 ======================= Grid point 127 (42/60) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 4.143 0.000 10.235) 11.042 0.582 ( 6.145 0.000 9.022) 10.916 0.688 ( 1.131 0.000 -10.246) 10.309 0.744 ( 3.208 0.000 -7.454) 8.115 0.947 ( 4.799 0.000 11.307) 12.283 1.026 ( 0.267 0.000 1.584) 1.606 1.237 ( -0.428 0.000 4.526) 4.546 1.283 ( -2.793 0.000 1.769) 3.306 1.331 ( -2.800 0.000 -1.188) 3.042 1.333 ( -3.121 0.000 -3.043) 4.359 1.414 ( 0.189 0.000 2.486) 2.493 1.458 ( -0.624 0.000 4.845) 4.885 1.520 ( -0.383 0.000 -8.213) 8.222 1.547 ( -1.837 0.000 -3.932) 4.340 1.653 ( -6.978 0.000 3.060) 7.620 1.726 ( -0.522 0.000 -2.578) 2.630 1.817 ( 1.623 0.000 1.174) 2.003 1.831 ( 1.878 0.000 -0.278) 1.899 1.897 ( -0.955 0.000 1.592) 1.857 1.933 ( -1.351 0.000 -1.410) 1.953 1.971 ( -1.812 0.000 1.047) 2.093 2.002 ( -1.725 0.000 -1.707) 2.427 2.113 ( -5.384 0.000 2.982) 6.155 2.232 ( -2.519 0.000 -7.488) 7.900 3.506 ( 2.398 0.000 -0.231) 2.410 3.524 ( 4.063 0.000 -2.639) 4.844 3.731 ( 0.862 0.000 1.759) 1.959 3.771 ( 0.647 0.000 -2.290) 2.379 3.884 ( -0.832 0.000 1.277) 1.524 3.907 ( -0.655 0.000 -0.982) 1.180 4.164 ( 1.583 0.000 6.936) 7.114 4.302 ( -1.260 0.000 -6.628) 6.746 4.800 ( 9.024 0.000 7.042) 11.446 4.960 ( 5.543 0.000 -9.156) 10.704 5.748 ( -1.508 0.000 7.332) 7.485 5.860 ( -4.276 0.000 -3.834) 5.743 ======================= Grid point 128 (43/60) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 10.756 0.000 6.048) 12.340 0.725 ( 7.611 0.000 4.787) 8.992 0.760 ( 6.471 0.000 -6.174) 8.944 0.818 ( 3.597 0.000 -4.546) 5.798 0.987 ( -1.808 0.000 5.195) 5.501 1.041 ( 0.863 0.000 1.971) 2.152 1.213 ( -3.875 0.000 0.624) 3.925 1.232 ( -0.293 0.000 2.185) 2.205 1.243 ( -5.161 0.000 -2.330) 5.663 1.269 ( -2.653 0.000 1.168) 2.899 1.368 ( -5.764 0.000 1.810) 6.041 1.439 ( -7.250 0.000 -4.849) 8.722 1.461 ( 0.740 0.000 3.530) 3.607 1.510 ( -1.731 0.000 -1.332) 2.184 1.597 ( 3.084 0.000 8.108) 8.675 1.752 ( 1.728 0.000 -2.578) 3.104 1.831 ( -2.616 0.000 2.331) 3.504 1.851 ( 1.589 0.000 0.470) 1.658 1.863 ( 1.130 0.000 -0.632) 1.295 1.902 ( -3.503 0.000 -2.132) 4.101 1.922 ( -2.436 0.000 4.054) 4.730 1.987 ( -4.268 0.000 5.737) 7.151 2.034 ( 2.179 0.000 -7.526) 7.835 2.174 ( -3.312 0.000 -10.430) 10.943 3.552 ( 2.020 0.000 0.562) 2.096 3.576 ( 1.174 0.000 -1.888) 2.223 3.754 ( 1.389 0.000 1.555) 2.085 3.785 ( 0.465 0.000 -1.447) 1.520 3.867 ( -0.688 0.000 1.016) 1.227 3.889 ( -1.143 0.000 -1.082) 1.574 4.197 ( 1.642 0.000 2.103) 2.668 4.268 ( -2.054 0.000 -4.394) 4.850 5.000 ( 9.779 0.000 5.214) 11.083 5.085 ( 5.779 0.000 -3.267) 6.639 5.714 ( -1.530 0.000 5.414) 5.626 5.772 ( -4.242 0.000 -0.365) 4.257 ======================= Grid point 129 (44/60) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -5.663 0.000 3.843) 6.844 0.830 ( 5.663 0.000 3.843) 6.844 0.838 ( -2.692 0.000 0.130) 2.695 0.838 ( 2.692 0.000 0.130) 2.695 0.979 ( -5.472 0.000 -0.919) 5.548 0.979 ( 5.472 0.000 -0.919) 5.548 1.173 ( -0.926 0.000 -1.124) 1.456 1.173 ( 0.926 0.000 -1.124) 1.456 1.238 ( -1.737 0.000 2.752) 3.254 1.238 ( 1.737 0.000 2.752) 3.254 1.314 ( -2.890 0.000 -3.133) 4.263 1.314 ( 2.890 0.000 -3.133) 4.263 1.481 ( -1.253 0.000 1.298) 1.804 1.481 ( 1.253 0.000 1.298) 1.804 1.706 ( -5.959 0.000 8.368) 10.273 1.706 ( 5.959 0.000 8.368) 10.273 1.833 ( -2.133 0.000 0.598) 2.216 1.833 ( 2.133 0.000 0.598) 2.216 1.871 ( -0.333 0.000 -0.270) 0.429 1.871 ( 0.333 0.000 -0.270) 0.429 1.920 ( -2.006 0.000 2.143) 2.935 1.920 ( 2.006 0.000 2.143) 2.935 2.103 ( -3.891 0.000 -10.680) 11.367 2.103 ( 3.891 0.000 -10.680) 11.367 3.579 ( -0.693 0.000 0.004) 0.693 3.579 ( 0.693 0.000 0.004) 0.693 3.779 ( -1.016 0.000 0.577) 1.168 3.779 ( 1.016 0.000 0.577) 1.168 3.868 ( -0.787 0.000 -0.487) 0.926 3.868 ( 0.787 0.000 -0.487) 0.926 4.229 ( -1.788 0.000 -1.440) 2.296 4.229 ( 1.788 0.000 -1.440) 2.296 5.128 ( -2.309 0.000 2.002) 3.056 5.128 ( 2.309 0.000 2.002) 3.056 5.710 ( -1.630 0.000 2.370) 2.877 5.710 ( 1.630 0.000 2.370) 2.877 ======================= Grid point 133 (45/60) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 5.254 9.409) 10.777 0.582 ( 0.000 5.430 10.401) 11.733 0.704 ( 0.000 2.190 -9.111) 9.370 0.753 ( 0.000 3.803 -7.085) 8.041 0.941 ( 0.000 4.829 10.161) 11.250 1.030 ( 0.000 0.806 -0.333) 0.872 1.212 ( 0.000 -1.488 3.922) 4.195 1.287 ( 0.000 -4.596 -2.052) 5.033 1.341 ( 0.000 -0.793 2.746) 2.859 1.362 ( 0.000 2.309 0.869) 2.467 1.448 ( 0.000 1.283 1.107) 1.695 1.471 ( 0.000 -0.453 -0.305) 0.546 1.551 ( 0.000 1.260 -2.321) 2.641 1.609 ( 0.000 6.569 -8.322) 10.603 1.767 ( 0.000 -2.188 0.954) 2.387 1.781 ( 0.000 1.479 -1.620) 2.194 1.822 ( 0.000 1.329 -0.401) 1.388 1.841 ( 0.000 2.383 -2.196) 3.241 1.843 ( 0.000 1.141 8.062) 8.142 1.964 ( 0.000 1.674 -3.522) 3.899 2.015 ( 0.000 1.708 1.300) 2.147 2.042 ( 0.000 0.214 -1.212) 1.231 2.185 ( 0.000 1.990 1.472) 2.475 2.253 ( 0.000 -0.168 -4.991) 4.993 3.476 ( 0.000 1.256 -0.471) 1.342 3.482 ( 0.000 0.701 -0.858) 1.108 3.801 ( 0.000 6.750 1.962) 7.029 3.841 ( 0.000 4.279 -1.204) 4.445 3.899 ( 0.000 0.589 1.183) 1.321 3.910 ( 0.000 0.470 0.150) 0.493 4.156 ( 0.000 1.223 3.995) 4.178 4.271 ( 0.000 -3.826 -5.973) 7.094 4.674 ( 0.000 -2.738 6.736) 7.271 4.852 ( 0.000 -4.572 -11.317) 12.206 5.693 ( 0.000 -6.339 7.357) 9.711 5.809 ( 0.000 -8.377 -4.014) 9.289 ======================= Grid point 134 (46/60) ======================= q-point: ( 0.17 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 2.722 4.525 8.495) 10.002 0.643 ( 5.732 4.851 8.984) 11.709 0.705 ( 0.572 1.697 -8.867) 9.046 0.792 ( 3.732 4.097 -6.117) 8.254 0.980 ( 2.994 2.851 6.948) 8.085 1.016 ( -1.001 -0.536 2.175) 2.454 1.226 ( 0.934 -0.192 1.908) 2.133 1.269 ( -1.986 -3.056 -1.373) 3.894 1.335 ( -1.006 0.227 2.057) 2.301 1.353 ( -1.756 1.051 -0.522) 2.112 1.424 ( -1.337 -0.609 3.030) 3.367 1.445 ( -3.231 -0.089 1.985) 3.793 1.513 ( -3.206 2.352 -1.018) 4.105 1.605 ( 0.290 5.311 -7.601) 9.277 1.715 ( -3.358 1.905 3.541) 5.239 1.793 ( 0.861 0.674 0.169) 1.106 1.807 ( -2.298 4.320 0.321) 4.904 1.840 ( -0.208 0.825 -2.657) 2.790 1.901 ( 4.151 -1.747 0.502) 4.531 1.948 ( -2.207 0.947 -0.977) 2.593 1.975 ( -2.889 2.878 0.460) 4.104 1.995 ( -2.695 -0.702 -1.418) 3.125 2.129 ( -5.203 2.326 2.615) 6.270 2.229 ( -2.387 0.088 -6.773) 7.182 3.495 ( 1.715 -0.370 0.216) 1.768 3.516 ( 2.520 -0.157 -2.091) 3.278 3.786 ( -1.380 2.855 1.688) 3.592 3.813 ( -2.286 1.559 -0.581) 2.828 3.908 ( 0.241 1.408 0.723) 1.601 3.915 ( 1.339 3.872 -0.065) 4.098 4.187 ( 2.587 1.901 3.585) 4.812 4.294 ( 1.064 -0.693 -5.974) 6.107 4.763 ( 8.656 -3.343 6.123) 11.117 4.909 ( 5.531 -4.643 -8.713) 11.317 5.675 ( -1.741 -6.572 6.561) 9.448 5.765 ( -3.953 -8.068 -2.223) 9.255 ======================= Grid point 135 (47/60) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 8.485 1.300 5.338) 10.109 0.744 ( 3.974 0.027 -3.599) 5.361 0.788 ( 7.898 3.169 5.414) 10.086 0.881 ( 4.654 4.583 -3.707) 7.510 0.980 ( -1.905 -0.932 5.396) 5.798 1.038 ( 1.673 0.857 0.173) 1.888 1.202 ( -4.994 -1.301 0.293) 5.169 1.221 ( -3.866 0.100 -1.226) 4.057 1.273 ( -3.208 1.246 2.298) 4.138 1.300 ( -2.671 1.799 -0.894) 3.342 1.347 ( -4.081 -2.319 0.287) 4.703 1.384 ( -4.497 -2.506 -2.075) 5.550 1.510 ( 2.696 5.626 5.169) 8.102 1.606 ( -0.913 7.123 -2.313) 7.545 1.677 ( -0.071 4.276 5.653) 7.088 1.748 ( -1.424 -0.844 2.127) 2.695 1.791 ( -1.690 -0.480 -1.298) 2.184 1.832 ( -1.362 0.751 -1.710) 2.311 1.901 ( -1.292 -1.269 2.005) 2.702 1.934 ( -0.648 0.815 2.202) 2.436 1.963 ( 0.697 3.900 -0.262) 3.970 1.992 ( 0.415 0.383 -3.009) 3.061 2.021 ( -2.551 1.842 -1.392) 3.440 2.167 ( -3.831 -0.225 -9.933) 10.649 3.531 ( 1.728 -1.359 0.548) 2.266 3.553 ( 1.051 -1.383 -1.671) 2.410 3.758 ( -1.133 -1.810 0.736) 2.259 3.772 ( -1.667 -1.174 -0.617) 2.130 3.924 ( 1.216 4.773 1.572) 5.170 3.940 ( 0.904 6.115 0.403) 6.194 4.231 ( 1.744 2.571 1.134) 3.307 4.291 ( -1.164 1.743 -4.040) 4.551 4.961 ( 9.849 -3.488 4.108) 11.228 5.037 ( 6.190 -4.312 -3.642) 8.377 5.632 ( -2.216 -7.395 4.697) 9.037 5.678 ( -4.453 -8.348 0.243) 9.464 ======================= Grid point 136 (48/60) ======================= q-point: (-0.50 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -2.698 -1.371 1.068) 3.210 0.787 ( 2.698 -1.371 1.068) 3.210 0.910 ( -3.375 1.691 6.701) 7.691 0.910 ( 3.375 1.691 6.701) 7.691 1.003 ( -6.811 3.255 -2.348) 7.905 1.003 ( 6.811 3.255 -2.348) 7.905 1.125 ( -0.798 -2.287 -0.534) 2.480 1.125 ( 0.798 -2.287 -0.534) 2.480 1.273 ( -0.870 2.645 -0.014) 2.785 1.273 ( 0.870 2.645 -0.014) 2.785 1.308 ( -1.375 -1.714 -2.133) 3.062 1.308 ( 1.375 -1.714 -2.133) 3.062 1.561 ( -2.634 6.490 1.820) 7.236 1.561 ( 2.634 6.490 1.820) 7.236 1.729 ( -3.471 1.841 5.747) 6.961 1.729 ( 3.471 1.841 5.747) 6.961 1.778 ( -2.671 -1.500 -0.241) 3.073 1.778 ( 2.671 -1.500 -0.241) 3.073 1.905 ( -1.672 -0.977 4.223) 4.646 1.905 ( 1.672 -0.977 4.223) 4.646 1.965 ( -0.425 5.445 -0.358) 5.473 1.965 ( 0.425 5.445 -0.358) 5.473 2.085 ( -4.411 -1.199 -11.208) 12.104 2.085 ( 4.411 -1.199 -11.208) 12.104 3.556 ( -0.678 -1.584 -0.115) 1.727 3.556 ( 0.678 -1.584 -0.115) 1.727 3.751 ( -0.407 -2.693 -0.328) 2.743 3.751 ( 0.407 -2.693 -0.328) 2.743 3.944 ( -0.524 6.558 1.464) 6.740 3.944 ( 0.524 6.558 1.464) 6.740 4.262 ( -1.570 2.414 -1.551) 3.270 4.262 ( 1.570 2.414 -1.551) 3.270 5.089 ( -2.066 -3.450 1.068) 4.160 5.089 ( 2.066 -3.450 1.068) 4.160 5.616 ( -1.223 -8.564 2.295) 8.950 5.616 ( 1.223 -8.564 2.295) 8.950 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 8.371 5.112) 9.808 0.706 ( 0.000 5.532 8.527) 10.164 0.786 ( 0.000 6.105 -5.494) 8.213 0.856 ( 0.000 5.549 -4.758) 7.309 1.029 ( 0.000 2.086 1.722) 2.706 1.042 ( 0.000 0.191 0.003) 0.191 1.198 ( 0.000 -3.587 -0.299) 3.599 1.217 ( 0.000 1.885 -1.666) 2.515 1.347 ( 0.000 1.767 5.424) 5.704 1.401 ( 0.000 1.252 2.104) 2.448 1.446 ( 0.000 -1.815 -0.810) 1.987 1.449 ( 0.000 0.653 -2.250) 2.343 1.625 ( 0.000 0.775 0.982) 1.251 1.662 ( 0.000 -3.691 -2.500) 4.458 1.670 ( 0.000 -1.681 4.211) 4.534 1.827 ( 0.000 4.448 -10.522) 11.424 1.834 ( 0.000 -0.333 7.296) 7.304 1.888 ( 0.000 3.172 -0.602) 3.229 1.900 ( 0.000 2.979 3.035) 4.252 2.026 ( 0.000 1.737 -0.441) 1.792 2.036 ( 0.000 -0.810 -0.115) 0.818 2.048 ( 0.000 0.951 -7.091) 7.155 2.260 ( 0.000 4.476 1.067) 4.601 2.280 ( 0.000 2.761 -1.094) 2.970 3.506 ( 0.000 1.332 -0.336) 1.374 3.515 ( 0.000 2.217 -1.252) 2.546 3.819 ( 0.000 -3.826 5.771) 6.924 3.886 ( 0.000 -0.755 -1.040) 1.285 3.990 ( 0.000 8.195 0.505) 8.210 4.004 ( 0.000 6.100 -0.578) 6.127 4.184 ( 0.000 -2.635 -1.132) 2.868 4.200 ( 0.000 2.705 -3.629) 4.526 4.600 ( 0.000 -3.879 4.918) 6.264 4.729 ( 0.000 -6.579 -8.259) 10.559 5.520 ( 0.000 -9.513 6.637) 11.600 5.607 ( 0.000 -10.154 -1.901) 10.330 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.17 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.158 7.085 5.070) 8.713 0.745 ( 2.617 3.791 4.366) 6.347 0.774 ( -0.105 5.718 -0.384) 5.732 0.899 ( 3.988 5.764 -4.402) 8.277 0.993 ( -2.522 -0.841 2.517) 3.661 1.043 ( 0.254 1.784 -2.022) 2.708 1.196 ( -0.405 -3.156 0.994) 3.333 1.234 ( 0.953 0.556 -1.300) 1.705 1.326 ( -2.395 -1.737 1.143) 3.172 1.372 ( -3.521 0.764 -1.040) 3.750 1.415 ( -0.952 0.593 0.973) 1.485 1.432 ( -3.252 0.797 0.598) 3.401 1.610 ( -1.470 -0.825 2.551) 3.058 1.670 ( 0.840 2.226 3.038) 3.859 1.681 ( 1.984 -1.064 0.971) 2.452 1.821 ( 0.101 -0.961 -0.851) 1.288 1.857 ( -1.379 4.543 -0.801) 4.815 1.883 ( -0.353 -0.771 3.404) 3.508 1.909 ( 2.617 4.867 -5.398) 7.725 1.963 ( -5.197 -1.067 0.670) 5.348 1.978 ( -4.419 1.714 -0.841) 4.814 2.056 ( 0.386 2.268 -6.802) 7.180 2.220 ( -3.703 5.579 1.997) 6.987 2.264 ( -1.898 3.440 -2.705) 4.770 3.506 ( 0.132 1.221 0.219) 1.247 3.522 ( 0.601 0.710 -1.470) 1.740 3.763 ( -3.815 -3.036 3.039) 5.745 3.807 ( -5.790 -2.423 -1.472) 6.447 4.012 ( 1.997 4.956 2.423) 5.867 4.039 ( 2.920 8.849 0.174) 9.320 4.228 ( 3.288 1.713 0.182) 3.712 4.282 ( 4.474 -0.141 -4.350) 6.242 4.675 ( 7.842 -4.547 4.251) 10.012 4.783 ( 5.451 -6.724 -6.880) 11.057 5.494 ( -2.628 -10.035 5.922) 11.945 5.567 ( -3.941 -10.066 -1.274) 10.885 ======================= Grid point 142 (51/60) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 3.461 2.801 3.306) 5.546 0.743 ( 0.137 0.024 -1.992) 1.997 0.848 ( 4.542 2.612 9.775) 11.091 0.952 ( -1.532 -0.751 4.963) 5.248 0.984 ( 3.976 4.308 -3.555) 6.856 1.066 ( 2.176 1.508 -5.436) 6.046 1.164 ( -3.310 -1.800 1.731) 4.147 1.224 ( -3.956 -0.063 -2.588) 4.728 1.252 ( -3.146 -3.977 0.933) 5.156 1.305 ( -3.606 -0.817 -1.319) 3.926 1.351 ( -2.684 3.256 1.422) 4.453 1.385 ( -1.810 2.588 -1.496) 3.494 1.589 ( 0.030 -1.829 5.741) 6.025 1.708 ( 1.141 -2.486 -4.007) 4.851 1.739 ( 3.707 6.081 9.095) 11.551 1.752 ( -5.805 2.068 2.615) 6.694 1.815 ( -0.870 2.398 -1.938) 3.204 1.861 ( -4.245 -0.988 -2.938) 5.256 1.884 ( 0.060 0.597 0.778) 0.983 1.923 ( -0.868 0.677 2.322) 2.569 2.002 ( 5.239 4.986 -7.542) 10.449 2.059 ( 0.051 2.571 -5.219) 5.818 2.134 ( -4.432 6.835 2.446) 8.505 2.205 ( -4.025 4.597 -5.200) 8.023 3.514 ( 0.688 -0.130 0.657) 0.960 3.533 ( 0.274 -0.549 -1.128) 1.284 3.701 ( -2.286 -3.099 0.843) 3.942 3.718 ( -3.043 -3.459 -0.786) 4.674 4.060 ( 2.563 6.200 2.720) 7.239 4.089 ( 1.816 8.007 0.508) 8.226 4.277 ( 1.602 1.463 0.384) 2.203 4.319 ( -0.120 0.668 -2.983) 3.059 4.871 ( 10.361 -4.621 1.824) 11.490 4.920 ( 7.386 -6.236 -3.305) 10.216 5.426 ( -3.866 -11.507 4.093) 12.811 5.467 ( -5.774 -10.681 0.055) 12.142 ======================= Grid point 143 (52/60) ======================= q-point: (-0.50 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -0.860 -2.076 1.008) 2.463 0.753 ( 0.860 -2.076 1.008) 2.463 0.912 ( -2.664 -0.375 7.925) 8.369 0.912 ( 2.664 -0.375 7.925) 8.369 1.077 ( -5.660 2.152 -2.901) 6.714 1.077 ( 5.660 2.152 -2.901) 6.714 1.116 ( -3.381 2.014 -0.953) 4.049 1.116 ( 3.381 2.014 -0.953) 4.049 1.243 ( -1.930 -3.332 -1.028) 3.986 1.243 ( 1.930 -3.332 -1.028) 3.986 1.353 ( -1.480 4.036 -0.930) 4.398 1.353 ( 1.480 4.036 -0.930) 4.398 1.626 ( -3.973 -1.629 6.661) 7.925 1.626 ( 3.973 -1.629 6.661) 7.925 1.760 ( -2.474 -0.390 -6.164) 6.654 1.760 ( 2.474 -0.390 -6.164) 6.654 1.820 ( -1.889 4.798 1.639) 5.410 1.820 ( 1.889 4.798 1.639) 5.410 1.897 ( -1.652 1.047 4.784) 5.169 1.897 ( 1.652 1.047 4.784) 5.169 2.067 ( -1.255 3.739 -2.786) 4.828 2.067 ( 1.255 3.739 -2.786) 4.828 2.114 ( -4.842 5.649 -6.119) 9.634 2.114 ( 4.842 5.649 -6.119) 9.634 3.529 ( -0.634 -0.900 0.115) 1.107 3.529 ( 0.634 -0.900 0.115) 1.107 3.683 ( -0.517 -3.406 -0.362) 3.464 3.683 ( 0.517 -3.406 -0.362) 3.464 4.098 ( -0.950 7.236 2.012) 7.571 4.098 ( 0.950 7.236 2.012) 7.571 4.302 ( -1.200 1.051 -1.387) 2.114 4.302 ( 1.200 1.051 -1.387) 2.114 5.002 ( -1.125 -4.378 -0.243) 4.527 5.002 ( 1.125 -4.378 -0.243) 4.527 5.384 ( -1.108 -12.501 1.825) 12.682 5.384 ( 1.108 -12.501 1.825) 12.682 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 4.628 4.351) 6.352 0.845 ( 0.000 8.032 1.103) 8.107 0.939 ( 0.000 7.175 0.173) 7.177 0.953 ( 0.000 2.669 -0.930) 2.826 1.048 ( 0.000 1.043 -0.794) 1.311 1.066 ( 0.000 3.592 -0.888) 3.700 1.139 ( 0.000 -2.033 1.719) 2.663 1.247 ( 0.000 0.726 -7.260) 7.296 1.393 ( 0.000 -1.435 1.340) 1.964 1.397 ( 0.000 -1.803 0.609) 1.903 1.423 ( 0.000 4.185 5.291) 6.746 1.490 ( 0.000 -4.553 -0.563) 4.588 1.524 ( 0.000 2.107 -1.689) 2.701 1.536 ( 0.000 -6.737 -3.137) 7.432 1.744 ( 0.000 -0.333 6.700) 6.708 1.841 ( 0.000 -2.707 -1.523) 3.106 1.859 ( 0.000 5.681 6.696) 8.781 1.955 ( 0.000 2.443 2.102) 3.223 2.012 ( 0.000 -0.894 1.903) 2.102 2.013 ( 0.000 2.960 -8.175) 8.695 2.036 ( 0.000 0.042 -2.849) 2.849 2.058 ( 0.000 3.806 -6.291) 7.353 2.320 ( 0.000 -0.127 1.534) 1.539 2.336 ( 0.000 2.055 -0.113) 2.058 3.530 ( 0.000 1.062 1.119) 1.542 3.563 ( 0.000 2.280 -2.275) 3.221 3.738 ( 0.000 -3.473 3.803) 5.150 3.812 ( 0.000 -5.980 -3.552) 6.955 4.076 ( 0.000 1.760 5.337) 5.619 4.127 ( 0.000 5.004 2.246) 5.485 4.257 ( 0.000 2.523 -4.347) 5.026 4.269 ( 0.000 7.989 -3.857) 8.871 4.535 ( 0.000 -1.542 2.957) 3.335 4.605 ( 0.000 -4.408 -3.921) 5.900 5.315 ( 0.000 -9.487 6.551) 11.529 5.394 ( 0.000 -9.960 -1.468) 10.068 ======================= Grid point 148 (54/60) ======================= q-point: ( 0.17 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -2.164 4.025 3.943) 6.036 0.840 ( -2.328 5.250 -1.339) 5.897 0.909 ( -0.660 6.394 4.575) 7.890 0.964 ( -1.360 0.159 1.364) 1.933 1.035 ( 1.095 4.695 -2.625) 5.490 1.079 ( 0.428 2.609 -5.932) 6.494 1.147 ( 0.636 -0.919 3.523) 3.696 1.245 ( -0.631 -0.049 -5.842) 5.877 1.283 ( -5.715 -1.070 4.046) 7.083 1.354 ( -3.802 -2.223 -2.732) 5.183 1.452 ( -0.880 2.066 2.929) 3.691 1.478 ( -0.877 -0.974 2.435) 2.766 1.506 ( -1.208 -1.007 -0.115) 1.577 1.565 ( 1.914 -6.819 -3.975) 8.122 1.769 ( 1.667 -1.725 5.707) 6.191 1.827 ( -1.974 -2.760 0.275) 3.405 1.863 ( -0.298 4.729 4.313) 6.407 1.926 ( -2.633 1.938 0.454) 3.301 1.946 ( -2.312 2.021 0.758) 3.163 2.001 ( -2.676 1.123 -1.472) 3.254 2.061 ( 1.849 0.986 -5.802) 6.169 2.081 ( 2.812 7.034 -7.351) 10.555 2.322 ( -1.033 2.760 0.828) 3.061 2.327 ( -0.334 1.727 0.403) 1.805 3.528 ( -0.126 0.812 0.733) 1.101 3.550 ( -1.153 1.922 -1.478) 2.685 3.697 ( -3.232 -3.000 1.861) 4.786 3.731 ( -5.891 -4.444 -1.339) 7.500 4.096 ( 2.808 3.313 6.138) 7.519 4.214 ( 3.838 5.150 -3.757) 7.441 4.258 ( 1.531 1.717 -0.408) 2.336 4.305 ( 1.855 2.764 -3.091) 4.543 4.599 ( 6.765 -2.132 2.335) 7.467 4.659 ( 5.726 -3.956 -3.415) 7.753 5.281 ( -3.366 -9.556 6.107) 11.829 5.357 ( -3.755 -9.736 -1.521) 10.545 ======================= Grid point 149 (55/60) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -2.336 1.009 2.565) 3.613 0.764 ( -3.819 2.331 -0.032) 4.474 0.898 ( -1.160 1.631 4.770) 5.173 0.926 ( -2.110 -1.703 2.314) 3.565 1.069 ( 2.433 3.613 -3.697) 5.713 1.111 ( 2.333 1.054 -7.786) 8.196 1.145 ( -1.359 0.925 2.739) 3.194 1.177 ( -2.463 -0.326 1.807) 3.072 1.247 ( -1.158 1.739 -0.148) 2.094 1.283 ( -3.734 -1.332 -1.795) 4.352 1.413 ( -1.216 2.020 3.157) 3.940 1.452 ( -1.778 3.374 -0.980) 3.938 1.501 ( 1.092 -4.692 4.321) 6.471 1.592 ( 0.351 -6.599 -2.780) 7.170 1.727 ( -4.785 -3.185 2.308) 6.194 1.775 ( -3.313 -4.304 0.050) 5.431 1.863 ( 0.612 2.358 -0.880) 2.591 1.895 ( 0.590 2.652 -2.341) 3.586 1.943 ( 0.210 4.140 1.564) 4.430 1.950 ( -2.294 1.239 -0.422) 2.641 2.103 ( 3.273 3.880 -2.121) 5.501 2.162 ( 4.723 8.146 -6.141) 11.242 2.275 ( -3.474 5.784 1.948) 7.023 2.310 ( -1.866 3.804 -1.579) 4.522 3.523 ( -0.520 0.791 0.242) 0.977 3.529 ( -0.708 0.258 -0.151) 0.768 3.634 ( -2.704 -3.340 0.567) 4.335 3.646 ( -2.553 -2.991 -0.599) 3.977 4.161 ( 3.447 3.623 4.067) 6.445 4.244 ( 0.202 5.644 -3.691) 6.747 4.289 ( 0.890 -0.214 0.243) 0.947 4.321 ( -0.142 -0.105 -2.198) 2.205 4.775 ( 9.840 -4.125 1.527) 10.778 4.815 ( 9.105 -2.990 -2.063) 9.803 5.191 ( -5.483 -9.974 4.738) 12.329 5.253 ( -6.649 -9.402 -1.436) 11.605 ======================= Grid point 150 (56/60) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.788 -0.556 1.602) 1.870 0.719 ( 0.788 -0.556 1.602) 1.870 0.889 ( -1.010 -2.372 2.557) 3.631 0.889 ( 1.010 -2.372 2.557) 3.631 1.109 ( -1.716 1.349 -0.028) 2.183 1.109 ( 1.716 1.349 -0.028) 2.183 1.164 ( -2.164 1.644 -5.126) 5.802 1.164 ( 2.164 1.644 -5.126) 5.802 1.221 ( -0.219 1.943 2.489) 3.165 1.221 ( 0.219 1.943 2.489) 3.165 1.422 ( -1.373 2.236 0.755) 2.731 1.422 ( 1.373 2.236 0.755) 2.731 1.551 ( -3.657 -4.253 3.902) 6.833 1.551 ( 3.657 -4.253 3.902) 6.833 1.705 ( -2.471 -3.942 -3.735) 5.966 1.705 ( 2.471 -3.942 -3.735) 5.966 1.893 ( -1.695 2.078 -0.015) 2.681 1.893 ( 1.695 2.078 -0.015) 2.681 1.932 ( -0.868 1.203 -2.183) 2.640 1.932 ( 0.868 1.203 -2.183) 2.640 2.187 ( -4.611 7.090 1.562) 8.601 2.187 ( 4.611 7.090 1.562) 8.601 2.253 ( -3.719 6.276 -3.623) 8.145 2.253 ( 3.719 6.276 -3.623) 8.145 3.519 ( -0.251 -0.034 0.406) 0.478 3.519 ( 0.251 -0.034 0.406) 0.478 3.615 ( -0.597 -3.018 -0.346) 3.096 3.615 ( 0.597 -3.018 -0.346) 3.096 4.221 ( -2.450 4.094 0.977) 4.870 4.221 ( 2.450 4.094 0.977) 4.870 4.308 ( -1.023 -0.255 -1.953) 2.219 4.308 ( 1.023 -0.255 -1.953) 2.219 4.921 ( -2.188 -2.976 0.649) 3.750 4.921 ( 2.188 -2.976 0.649) 3.750 5.132 ( -2.947 -10.606 0.648) 11.027 5.132 ( 2.947 -10.606 0.648) 11.027 ======================= Grid point 154 (57/60) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 2.457 0.840) 2.596 0.919 ( 0.000 -0.486 -2.355) 2.404 1.035 ( 0.000 2.344 2.957) 3.773 1.035 ( 0.000 4.308 4.451) 6.194 1.102 ( 0.000 -0.100 -1.075) 1.079 1.104 ( 0.000 2.608 -1.143) 2.847 1.192 ( 0.000 6.275 0.997) 6.354 1.265 ( 0.000 1.007 -4.816) 4.921 1.343 ( 0.000 -2.773 0.682) 2.855 1.345 ( 0.000 -4.191 0.178) 4.195 1.365 ( 0.000 -2.879 0.020) 2.879 1.399 ( 0.000 -5.011 -3.848) 6.318 1.546 ( 0.000 5.993 5.511) 8.142 1.618 ( 0.000 3.432 0.495) 3.468 1.686 ( 0.000 -2.746 2.572) 3.763 1.753 ( 0.000 -5.072 -1.358) 5.251 1.923 ( 0.000 1.080 -1.408) 1.774 1.969 ( 0.000 -3.031 -5.945) 6.673 2.014 ( 0.000 0.758 1.010) 1.263 2.031 ( 0.000 -0.707 -0.664) 0.970 2.091 ( 0.000 8.974 6.368) 11.004 2.210 ( 0.000 5.726 -4.457) 7.256 2.261 ( 0.000 -4.337 2.340) 4.928 2.328 ( 0.000 -2.966 -3.211) 4.371 3.569 ( 0.000 3.024 1.626) 3.433 3.609 ( 0.000 1.849 -2.525) 3.129 3.675 ( 0.000 -2.621 -0.151) 2.626 3.679 ( 0.000 -5.501 -0.443) 5.519 4.130 ( 0.000 3.019 7.971) 8.524 4.177 ( 0.000 -0.602 6.819) 6.845 4.309 ( 0.000 2.643 -6.205) 6.744 4.355 ( 0.000 -0.629 -7.861) 7.886 4.556 ( 0.000 2.811 0.856) 2.939 4.580 ( 0.000 1.038 -1.072) 1.492 5.163 ( 0.000 -3.457 5.257) 6.292 5.208 ( 0.000 -6.881 0.649) 6.912 ======================= Grid point 155 (58/60) ======================= q-point: ( 0.17 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -3.640 2.226 1.483) 4.517 0.883 ( -3.430 -0.948 -2.139) 4.152 1.001 ( -3.871 2.798 3.197) 5.748 1.019 ( -3.137 2.313 1.834) 4.307 1.103 ( 0.474 2.110 -1.661) 2.727 1.119 ( 0.800 1.861 -1.932) 2.799 1.215 ( 1.135 5.477 0.926) 5.670 1.238 ( -4.248 0.450 0.815) 4.348 1.280 ( -2.794 -2.233 -0.570) 3.622 1.298 ( -1.011 -0.733 -3.365) 3.590 1.361 ( -0.173 -4.320 1.659) 4.631 1.406 ( 0.276 -6.444 -2.753) 7.013 1.547 ( -0.580 4.714 3.194) 5.724 1.584 ( -2.990 3.260 0.368) 4.439 1.696 ( 0.028 -3.341 2.849) 4.391 1.732 ( -2.359 -4.987 0.213) 5.521 1.910 ( -1.003 1.268 -2.524) 2.997 1.936 ( -2.040 -0.666 -4.016) 4.553 2.005 ( -1.442 -0.139 -0.583) 1.562 2.008 ( -1.673 -0.134 -0.401) 1.726 2.140 ( 4.339 8.117 4.624) 10.300 2.246 ( 3.036 6.455 -5.280) 8.875 2.287 ( 2.317 -4.499 2.778) 5.773 2.341 ( 0.997 -1.900 -2.406) 3.223 3.556 ( -1.076 2.215 1.610) 2.942 3.594 ( -1.574 1.987 -2.212) 3.365 3.628 ( -3.584 -3.727 0.864) 5.242 3.648 ( -2.765 -2.744 -1.092) 4.046 4.162 ( 2.895 3.140 6.903) 8.118 4.221 ( 3.178 -2.087 5.102) 6.362 4.308 ( -0.058 2.330 -5.890) 6.334 4.348 ( -0.784 -0.604 -6.684) 6.757 4.604 ( 5.044 2.554 1.161) 5.771 4.637 ( 5.570 0.212 -1.786) 5.853 5.132 ( -3.108 -3.273 4.876) 6.644 5.176 ( -3.186 -6.634 0.376) 7.368 ======================= Grid point 156 (59/60) ======================= q-point: ( 0.33 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -3.564 2.285 1.748) 4.580 0.803 ( -4.285 0.419 -1.628) 4.603 0.884 ( -6.615 -1.276 1.431) 6.888 0.898 ( -7.104 -1.332 -0.845) 7.277 1.125 ( 0.716 1.845 -0.287) 2.000 1.136 ( 2.139 1.905 -1.077) 3.060 1.174 ( -1.425 1.588 1.993) 2.920 1.212 ( -1.293 -1.158 -1.334) 2.189 1.275 ( 0.952 3.347 1.190) 3.678 1.305 ( 0.081 3.611 -2.021) 4.139 1.371 ( 1.354 -4.680 1.851) 5.212 1.408 ( -0.280 -5.788 -1.270) 5.932 1.528 ( -1.823 2.941 0.041) 3.461 1.533 ( -0.012 2.219 -0.802) 2.359 1.654 ( -3.729 -2.857 1.855) 5.051 1.676 ( -3.207 -4.400 0.228) 5.450 1.900 ( 0.312 1.341 -2.329) 2.705 1.916 ( 0.113 -0.058 -2.969) 2.972 1.965 ( -2.166 0.432 -0.678) 2.310 1.975 ( -1.918 -0.358 -1.850) 2.689 2.234 ( 4.815 6.708 2.993) 8.783 2.305 ( 2.701 4.710 -3.829) 6.644 2.332 ( 1.726 -1.773 1.072) 2.697 2.350 ( -0.482 0.836 -0.665) 1.172 3.536 ( -0.895 0.902 0.972) 1.600 3.553 ( -2.077 1.529 -0.641) 2.658 3.571 ( -1.900 -2.293 0.858) 3.100 3.594 ( -2.432 -2.130 -1.253) 3.467 4.223 ( 3.035 2.533 3.345) 5.178 4.268 ( 1.473 -1.595 1.590) 2.691 4.304 ( -0.404 1.035 -4.380) 4.519 4.324 ( -1.622 -0.416 -4.354) 4.665 4.743 ( 8.359 1.132 1.634) 8.592 4.778 ( 8.211 -1.357 -1.642) 8.483 5.046 ( -5.628 -2.839 3.879) 7.401 5.086 ( -5.898 -5.886 -0.199) 8.335 ======================= Grid point 157 (60/60) ======================= q-point: (-0.50 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -1.187 2.565 0.404) 2.855 0.741 ( 1.187 2.565 0.404) 2.855 0.815 ( -0.429 -4.097 -0.323) 4.132 0.815 ( 0.429 -4.097 -0.323) 4.132 1.147 ( -1.423 2.242 1.399) 3.001 1.147 ( 1.423 2.242 1.399) 3.001 1.181 ( -2.052 -0.463 -0.867) 2.276 1.181 ( 2.052 -0.463 -0.867) 2.276 1.293 ( -1.044 4.403 -0.459) 4.548 1.293 ( 1.044 4.403 -0.459) 4.548 1.393 ( -0.965 -4.685 0.162) 4.786 1.393 ( 0.965 -4.685 0.162) 4.786 1.535 ( -1.386 2.994 0.401) 3.324 1.535 ( 1.386 2.994 0.401) 3.324 1.616 ( -1.588 -4.274 -1.396) 4.768 1.616 ( 1.588 -4.274 -1.396) 4.768 1.922 ( -1.591 1.005 -1.084) 2.172 1.922 ( 1.591 1.005 -1.084) 2.172 1.938 ( -1.463 -0.417 -2.522) 2.945 1.938 ( 1.463 -0.417 -2.522) 2.945 2.314 ( -3.074 4.149 1.255) 5.314 2.314 ( 3.074 4.149 1.255) 5.314 2.342 ( -0.773 1.642 -1.375) 2.277 2.342 ( 0.773 1.642 -1.375) 2.277 3.528 ( -0.402 0.964 0.260) 1.076 3.528 ( 0.402 0.964 0.260) 1.076 3.560 ( -0.788 -2.100 -0.158) 2.248 3.560 ( 0.788 -2.100 -0.158) 2.248 4.273 ( -1.687 1.455 -0.458) 2.275 4.273 ( 1.687 1.455 -0.458) 2.275 4.297 ( -0.428 -0.808 -2.325) 2.498 4.297 ( 0.428 -0.808 -2.325) 2.498 4.893 ( -4.293 0.751 1.524) 4.617 4.893 ( 4.293 0.751 1.524) 4.617 4.960 ( -4.487 -5.669 0.198) 7.232 4.960 ( 4.487 -5.669 0.198) 7.232 =================== 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 3/9720 10.0 8.920 8.011 9.190 0.000 0.000 0.000 3/9720 20.0 2.562 2.448 2.613 0.000 0.000 0.000 3/9720 30.0 1.539 1.569 1.585 0.000 0.000 0.000 3/9720 40.0 1.126 1.201 1.169 0.000 0.000 0.000 3/9720 50.0 0.897 0.987 0.934 0.000 0.000 0.000 3/9720 60.0 0.748 0.842 0.781 0.000 0.000 0.000 3/9720 70.0 0.644 0.736 0.672 0.000 0.000 0.000 3/9720 80.0 0.565 0.655 0.590 0.000 0.000 0.000 3/9720 90.0 0.504 0.589 0.526 0.000 0.000 0.000 3/9720 100.0 0.455 0.536 0.475 0.000 0.000 0.000 3/9720 110.0 0.415 0.492 0.433 0.000 0.000 0.000 3/9720 120.0 0.382 0.454 0.397 0.000 0.000 0.000 3/9720 130.0 0.353 0.421 0.367 0.000 0.000 0.000 3/9720 140.0 0.328 0.393 0.342 0.000 0.000 0.000 3/9720 150.0 0.307 0.368 0.319 0.000 0.000 0.000 3/9720 160.0 0.288 0.346 0.300 0.000 0.000 0.000 3/9720 170.0 0.271 0.327 0.282 0.000 0.000 0.000 3/9720 180.0 0.257 0.310 0.267 0.000 0.000 0.000 3/9720 190.0 0.243 0.294 0.253 0.000 0.000 0.000 3/9720 200.0 0.231 0.280 0.240 0.000 0.000 0.000 3/9720 210.0 0.220 0.267 0.229 0.000 0.000 0.000 3/9720 220.0 0.210 0.255 0.219 0.000 0.000 0.000 3/9720 230.0 0.201 0.244 0.209 0.000 0.000 0.000 3/9720 240.0 0.193 0.234 0.201 0.000 0.000 0.000 3/9720 250.0 0.185 0.225 0.193 0.000 0.000 0.000 3/9720 260.0 0.178 0.217 0.185 0.000 0.000 0.000 3/9720 270.0 0.172 0.209 0.178 0.000 0.000 0.000 3/9720 280.0 0.166 0.202 0.172 0.000 0.000 0.000 3/9720 290.0 0.160 0.195 0.166 0.000 0.000 0.000 3/9720 300.0 0.155 0.188 0.161 0.000 0.000 0.000 3/9720 310.0 0.150 0.182 0.156 0.000 0.000 0.000 3/9720 320.0 0.145 0.177 0.151 0.000 0.000 0.000 3/9720 330.0 0.141 0.172 0.146 0.000 0.000 0.000 3/9720 340.0 0.137 0.167 0.142 0.000 0.000 0.000 3/9720 350.0 0.133 0.162 0.138 0.000 0.000 0.000 3/9720 360.0 0.129 0.157 0.134 0.000 0.000 0.000 3/9720 370.0 0.126 0.153 0.130 0.000 0.000 0.000 3/9720 380.0 0.122 0.149 0.127 0.000 0.000 0.000 3/9720 390.0 0.119 0.145 0.124 0.000 0.000 0.000 3/9720 400.0 0.116 0.142 0.121 0.000 0.000 0.000 3/9720 410.0 0.113 0.138 0.118 0.000 0.000 0.000 3/9720 420.0 0.111 0.135 0.115 0.000 0.000 0.000 3/9720 430.0 0.108 0.132 0.112 0.000 0.000 0.000 3/9720 440.0 0.106 0.129 0.110 0.000 0.000 0.000 3/9720 450.0 0.103 0.126 0.107 0.000 0.000 0.000 3/9720 460.0 0.101 0.124 0.105 0.000 0.000 0.000 3/9720 470.0 0.099 0.121 0.103 0.000 0.000 0.000 3/9720 480.0 0.097 0.118 0.101 0.000 0.000 0.000 3/9720 490.0 0.095 0.116 0.099 0.000 0.000 0.000 3/9720 500.0 0.093 0.114 0.097 0.000 0.000 0.000 3/9720 510.0 0.091 0.111 0.095 0.000 0.000 0.000 3/9720 520.0 0.090 0.109 0.093 0.000 0.000 0.000 3/9720 530.0 0.088 0.107 0.091 0.000 0.000 0.000 3/9720 540.0 0.086 0.105 0.089 0.000 0.000 0.000 3/9720 550.0 0.085 0.103 0.088 0.000 0.000 0.000 3/9720 560.0 0.083 0.102 0.086 0.000 0.000 0.000 3/9720 570.0 0.082 0.100 0.085 0.000 0.000 0.000 3/9720 580.0 0.080 0.098 0.083 0.000 0.000 0.000 3/9720 590.0 0.079 0.096 0.082 0.000 0.000 0.000 3/9720 600.0 0.078 0.095 0.081 0.000 0.000 0.000 3/9720 610.0 0.076 0.093 0.079 0.000 0.000 0.000 3/9720 620.0 0.075 0.092 0.078 0.000 0.000 0.000 3/9720 630.0 0.074 0.090 0.077 0.000 0.000 0.000 3/9720 640.0 0.073 0.089 0.076 0.000 0.000 0.000 3/9720 650.0 0.072 0.088 0.074 0.000 0.000 0.000 3/9720 660.0 0.071 0.086 0.073 0.000 0.000 0.000 3/9720 670.0 0.070 0.085 0.072 0.000 0.000 0.000 3/9720 680.0 0.068 0.084 0.071 0.000 0.000 0.000 3/9720 690.0 0.067 0.083 0.070 0.000 0.000 0.000 3/9720 700.0 0.067 0.081 0.069 0.000 0.000 0.000 3/9720 710.0 0.066 0.080 0.068 0.000 0.000 0.000 3/9720 720.0 0.065 0.079 0.067 0.000 0.000 0.000 3/9720 730.0 0.064 0.078 0.066 0.000 0.000 0.000 3/9720 740.0 0.063 0.077 0.065 0.000 0.000 0.000 3/9720 750.0 0.062 0.076 0.064 0.000 0.000 0.000 3/9720 760.0 0.061 0.075 0.064 0.000 0.000 0.000 3/9720 770.0 0.060 0.074 0.063 0.000 0.000 0.000 3/9720 780.0 0.060 0.073 0.062 0.000 0.000 0.000 3/9720 790.0 0.059 0.072 0.061 0.000 0.000 0.000 3/9720 800.0 0.058 0.071 0.060 0.000 0.000 0.000 3/9720 810.0 0.058 0.070 0.060 0.000 0.000 0.000 3/9720 820.0 0.057 0.069 0.059 0.000 0.000 0.000 3/9720 830.0 0.056 0.069 0.058 0.000 0.000 0.000 3/9720 840.0 0.055 0.068 0.058 0.000 0.000 0.000 3/9720 850.0 0.055 0.067 0.057 0.000 0.000 0.000 3/9720 860.0 0.054 0.066 0.056 0.000 0.000 0.000 3/9720 870.0 0.054 0.066 0.056 0.000 0.000 0.000 3/9720 880.0 0.053 0.065 0.055 0.000 0.000 0.000 3/9720 890.0 0.052 0.064 0.054 0.000 0.000 0.000 3/9720 900.0 0.052 0.063 0.054 0.000 0.000 0.000 3/9720 910.0 0.051 0.063 0.053 0.000 0.000 0.000 3/9720 920.0 0.051 0.062 0.053 0.000 0.000 0.000 3/9720 930.0 0.050 0.061 0.052 0.000 0.000 0.000 3/9720 940.0 0.050 0.061 0.051 0.000 0.000 0.000 3/9720 950.0 0.049 0.060 0.051 0.000 0.000 0.000 3/9720 960.0 0.049 0.059 0.050 0.000 0.000 0.000 3/9720 970.0 0.048 0.059 0.050 0.000 0.000 0.000 3/9720 980.0 0.048 0.058 0.049 0.000 0.000 0.000 3/9720 990.0 0.047 0.058 0.049 0.000 0.000 0.000 3/9720 1000.0 0.047 0.057 0.048 0.000 0.000 0.000 3/9720 Thermal conductivity related properties were written into "kappa-m695.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:00:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|