----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:38:33]------------------------- 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: [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.154337249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.967653500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.067117600000000 Atomic positions (fractional): *1 Sm 0.03833960271676 0.75000000000000 0.69924222377241 150.360 *2 Sm 0.16248058964540 0.75000000000000 0.25963573785162 150.360 3 Sm 0.33751941035460 0.25000000000000 0.75963573785162 150.360 4 Sm 0.46166039728324 0.25000000000000 0.19924222377241 150.360 5 Sm 0.53833960271676 0.75000000000000 0.80075777622759 150.360 6 Sm 0.66248058964540 0.75000000000000 0.24036426214838 150.360 7 Sm 0.83751941035460 0.25000000000000 0.74036426214838 150.360 8 Sm 0.96166039728324 0.25000000000000 0.30075777622759 150.360 *9 Se 0.09993101310307 0.25000000000000 0.00865438205170 78.960 *10 Se 0.17812740453018 0.25000000000000 0.55343913437404 78.960 11 Se 0.32187259546982 0.75000000000000 0.05343913437404 78.960 12 Se 0.40006898689693 0.75000000000000 0.50865438205170 78.960 13 Se 0.59993101310307 0.25000000000000 0.49134561794830 78.960 14 Se 0.67812740453019 0.25000000000000 0.94656086562596 78.960 15 Se 0.82187259546981 0.75000000000000 0.44656086562596 78.960 16 Se 0.90006898689693 0.75000000000000 0.99134561794830 78.960 *17 O 0.03066517087394 0.75000000000000 0.37115565368609 15.999 18 O 0.46933482912606 0.25000000000000 0.87115565368610 15.999 19 O 0.53066517087394 0.75000000000000 0.12884434631391 15.999 20 O 0.96933482912606 0.25000000000000 0.62884434631390 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.154337249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.967653500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.067117600000000 Atomic positions (fractional): *1 Sm 0.03833960271676 0.75000000000000 0.69924222377241 150.360 > 1 *2 Sm 0.16248058964540 0.75000000000000 0.25963573785162 150.360 > 2 3 Sm 0.33751941035460 0.25000000000000 0.75963573785162 150.360 > 3 4 Sm 0.46166039728324 0.25000000000000 0.19924222377241 150.360 > 4 5 Sm 0.53833960271676 0.75000000000000 0.80075777622759 150.360 > 5 6 Sm 0.66248058964540 0.75000000000000 0.24036426214838 150.360 > 6 7 Sm 0.83751941035460 0.25000000000000 0.74036426214838 150.360 > 7 8 Sm 0.96166039728324 0.25000000000000 0.30075777622759 150.360 > 8 *9 Se 0.09993101310307 0.25000000000000 0.00865438205170 78.960 > 9 *10 Se 0.17812740453018 0.25000000000000 0.55343913437404 78.960 > 10 11 Se 0.32187259546982 0.75000000000000 0.05343913437404 78.960 > 11 12 Se 0.40006898689693 0.75000000000000 0.50865438205170 78.960 > 12 13 Se 0.59993101310307 0.25000000000000 0.49134561794830 78.960 > 13 14 Se 0.67812740453019 0.25000000000000 0.94656086562596 78.960 > 14 15 Se 0.82187259546981 0.75000000000000 0.44656086562596 78.960 > 15 16 Se 0.90006898689693 0.75000000000000 0.99134561794830 78.960 > 16 *17 O 0.03066517087394 0.75000000000000 0.37115565368609 15.999 > 17 18 O 0.46933482912606 0.25000000000000 0.87115565368610 15.999 > 18 19 O 0.53066517087394 0.75000000000000 0.12884434631391 15.999 > 19 20 O 0.96933482912606 0.25000000000000 0.62884434631390 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.154337249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.902960499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.134235200000001 Atomic positions (fractional): *1 Sm 0.03833960271676 0.25000000000000 0.34962111188621 150.360 > 1 2 Sm 0.03833960271676 0.58333333333333 0.34962111188621 150.360 > 1 3 Sm 0.03833960271676 0.91666666666667 0.34962111188621 150.360 > 1 4 Sm 0.03833960271676 0.25000000000000 0.84962111188621 150.360 > 1 5 Sm 0.03833960271676 0.58333333333333 0.84962111188621 150.360 > 1 6 Sm 0.03833960271676 0.91666666666667 0.84962111188621 150.360 > 1 *7 Sm 0.16248058964540 0.25000000000000 0.12981786892581 150.360 > 2 8 Sm 0.16248058964540 0.58333333333333 0.12981786892581 150.360 > 2 9 Sm 0.16248058964540 0.91666666666667 0.12981786892581 150.360 > 2 10 Sm 0.16248058964540 0.25000000000000 0.62981786892581 150.360 > 2 11 Sm 0.16248058964540 0.58333333333333 0.62981786892581 150.360 > 2 12 Sm 0.16248058964540 0.91666666666667 0.62981786892581 150.360 > 2 13 Sm 0.33751941035460 0.08333333333333 0.37981786892581 150.360 > 3 14 Sm 0.33751941035460 0.41666666666667 0.37981786892581 150.360 > 3 15 Sm 0.33751941035460 0.75000000000000 0.37981786892581 150.360 > 3 16 Sm 0.33751941035460 0.08333333333333 0.87981786892581 150.360 > 3 17 Sm 0.33751941035460 0.41666666666667 0.87981786892581 150.360 > 3 18 Sm 0.33751941035460 0.75000000000000 0.87981786892581 150.360 > 3 19 Sm 0.46166039728324 0.08333333333333 0.09962111188621 150.360 > 4 20 Sm 0.46166039728324 0.41666666666667 0.09962111188621 150.360 > 4 21 Sm 0.46166039728324 0.75000000000000 0.09962111188621 150.360 > 4 22 Sm 0.46166039728324 0.08333333333333 0.59962111188621 150.360 > 4 23 Sm 0.46166039728324 0.41666666666667 0.59962111188621 150.360 > 4 24 Sm 0.46166039728324 0.75000000000000 0.59962111188621 150.360 > 4 25 Sm 0.53833960271676 0.25000000000000 0.40037888811379 150.360 > 5 26 Sm 0.53833960271676 0.58333333333333 0.40037888811379 150.360 > 5 27 Sm 0.53833960271676 0.91666666666667 0.40037888811379 150.360 > 5 28 Sm 0.53833960271676 0.25000000000000 0.90037888811379 150.360 > 5 29 Sm 0.53833960271676 0.58333333333333 0.90037888811379 150.360 > 5 30 Sm 0.53833960271676 0.91666666666667 0.90037888811379 150.360 > 5 31 Sm 0.66248058964540 0.25000000000000 0.12018213107419 150.360 > 6 32 Sm 0.66248058964540 0.58333333333333 0.12018213107419 150.360 > 6 33 Sm 0.66248058964540 0.91666666666667 0.12018213107419 150.360 > 6 34 Sm 0.66248058964540 0.25000000000000 0.62018213107419 150.360 > 6 35 Sm 0.66248058964540 0.58333333333333 0.62018213107419 150.360 > 6 36 Sm 0.66248058964540 0.91666666666667 0.62018213107419 150.360 > 6 37 Sm 0.83751941035460 0.08333333333333 0.37018213107419 150.360 > 7 38 Sm 0.83751941035460 0.41666666666667 0.37018213107419 150.360 > 7 39 Sm 0.83751941035460 0.75000000000000 0.37018213107419 150.360 > 7 40 Sm 0.83751941035460 0.08333333333333 0.87018213107419 150.360 > 7 41 Sm 0.83751941035460 0.41666666666667 0.87018213107419 150.360 > 7 42 Sm 0.83751941035460 0.75000000000000 0.87018213107419 150.360 > 7 43 Sm 0.96166039728324 0.08333333333333 0.15037888811379 150.360 > 8 44 Sm 0.96166039728324 0.41666666666667 0.15037888811379 150.360 > 8 45 Sm 0.96166039728324 0.75000000000000 0.15037888811379 150.360 > 8 46 Sm 0.96166039728324 0.08333333333333 0.65037888811379 150.360 > 8 47 Sm 0.96166039728324 0.41666666666667 0.65037888811379 150.360 > 8 48 Sm 0.96166039728324 0.75000000000000 0.65037888811379 150.360 > 8 *49 Se 0.09993101310307 0.08333333333333 0.00432719102585 78.960 > 9 50 Se 0.09993101310307 0.41666666666667 0.00432719102585 78.960 > 9 51 Se 0.09993101310307 0.75000000000000 0.00432719102585 78.960 > 9 52 Se 0.09993101310307 0.08333333333333 0.50432719102585 78.960 > 9 53 Se 0.09993101310307 0.41666666666667 0.50432719102585 78.960 > 9 54 Se 0.09993101310307 0.75000000000000 0.50432719102585 78.960 > 9 *55 Se 0.17812740453018 0.08333333333333 0.27671956718702 78.960 > 10 56 Se 0.17812740453018 0.41666666666667 0.27671956718702 78.960 > 10 57 Se 0.17812740453018 0.75000000000000 0.27671956718702 78.960 > 10 58 Se 0.17812740453018 0.08333333333333 0.77671956718702 78.960 > 10 59 Se 0.17812740453018 0.41666666666667 0.77671956718702 78.960 > 10 60 Se 0.17812740453018 0.75000000000000 0.77671956718702 78.960 > 10 61 Se 0.32187259546982 0.25000000000000 0.02671956718702 78.960 > 11 62 Se 0.32187259546982 0.58333333333333 0.02671956718702 78.960 > 11 63 Se 0.32187259546982 0.91666666666667 0.02671956718702 78.960 > 11 64 Se 0.32187259546982 0.25000000000000 0.52671956718702 78.960 > 11 65 Se 0.32187259546982 0.58333333333333 0.52671956718702 78.960 > 11 66 Se 0.32187259546982 0.91666666666667 0.52671956718702 78.960 > 11 67 Se 0.40006898689693 0.25000000000000 0.25432719102585 78.960 > 12 68 Se 0.40006898689693 0.58333333333333 0.25432719102585 78.960 > 12 69 Se 0.40006898689693 0.91666666666667 0.25432719102585 78.960 > 12 70 Se 0.40006898689693 0.25000000000000 0.75432719102585 78.960 > 12 71 Se 0.40006898689693 0.58333333333333 0.75432719102585 78.960 > 12 72 Se 0.40006898689693 0.91666666666667 0.75432719102585 78.960 > 12 73 Se 0.59993101310307 0.08333333333333 0.24567280897415 78.960 > 13 74 Se 0.59993101310307 0.41666666666667 0.24567280897415 78.960 > 13 75 Se 0.59993101310307 0.75000000000000 0.24567280897415 78.960 > 13 76 Se 0.59993101310307 0.08333333333333 0.74567280897415 78.960 > 13 77 Se 0.59993101310307 0.41666666666667 0.74567280897415 78.960 > 13 78 Se 0.59993101310307 0.75000000000000 0.74567280897415 78.960 > 13 79 Se 0.67812740453019 0.08333333333333 0.47328043281298 78.960 > 14 80 Se 0.67812740453019 0.41666666666667 0.47328043281298 78.960 > 14 81 Se 0.67812740453019 0.75000000000000 0.47328043281298 78.960 > 14 82 Se 0.67812740453019 0.08333333333333 0.97328043281298 78.960 > 14 83 Se 0.67812740453019 0.41666666666667 0.97328043281298 78.960 > 14 84 Se 0.67812740453019 0.75000000000000 0.97328043281298 78.960 > 14 85 Se 0.82187259546981 0.25000000000000 0.22328043281298 78.960 > 15 86 Se 0.82187259546981 0.58333333333333 0.22328043281298 78.960 > 15 87 Se 0.82187259546981 0.91666666666667 0.22328043281298 78.960 > 15 88 Se 0.82187259546981 0.25000000000000 0.72328043281298 78.960 > 15 89 Se 0.82187259546981 0.58333333333333 0.72328043281298 78.960 > 15 90 Se 0.82187259546981 0.91666666666667 0.72328043281298 78.960 > 15 91 Se 0.90006898689693 0.25000000000000 0.49567280897415 78.960 > 16 92 Se 0.90006898689693 0.58333333333333 0.49567280897415 78.960 > 16 93 Se 0.90006898689693 0.91666666666667 0.49567280897415 78.960 > 16 94 Se 0.90006898689693 0.25000000000000 0.99567280897415 78.960 > 16 95 Se 0.90006898689693 0.58333333333333 0.99567280897415 78.960 > 16 96 Se 0.90006898689693 0.91666666666667 0.99567280897415 78.960 > 16 *97 O 0.03066517087394 0.25000000000000 0.18557782684305 15.999 > 17 98 O 0.03066517087394 0.58333333333333 0.18557782684305 15.999 > 17 99 O 0.03066517087394 0.91666666666667 0.18557782684305 15.999 > 17 100 O 0.03066517087394 0.25000000000000 0.68557782684305 15.999 > 17 101 O 0.03066517087394 0.58333333333333 0.68557782684305 15.999 > 17 102 O 0.03066517087394 0.91666666666667 0.68557782684305 15.999 > 17 103 O 0.46933482912606 0.08333333333333 0.43557782684305 15.999 > 18 104 O 0.46933482912606 0.41666666666667 0.43557782684305 15.999 > 18 105 O 0.46933482912606 0.75000000000000 0.43557782684305 15.999 > 18 106 O 0.46933482912606 0.08333333333333 0.93557782684305 15.999 > 18 107 O 0.46933482912606 0.41666666666667 0.93557782684305 15.999 > 18 108 O 0.46933482912606 0.75000000000000 0.93557782684305 15.999 > 18 109 O 0.53066517087394 0.25000000000000 0.06442217315695 15.999 > 19 110 O 0.53066517087394 0.58333333333333 0.06442217315695 15.999 > 19 111 O 0.53066517087394 0.91666666666667 0.06442217315695 15.999 > 19 112 O 0.53066517087394 0.25000000000000 0.56442217315695 15.999 > 19 113 O 0.53066517087394 0.58333333333333 0.56442217315695 15.999 > 19 114 O 0.53066517087394 0.91666666666667 0.56442217315695 15.999 > 19 115 O 0.96933482912606 0.08333333333333 0.31442217315695 15.999 > 20 116 O 0.96933482912606 0.41666666666667 0.31442217315695 15.999 > 20 117 O 0.96933482912606 0.75000000000000 0.31442217315695 15.999 > 20 118 O 0.96933482912606 0.08333333333333 0.81442217315695 15.999 > 20 119 O 0.96933482912606 0.41666666666667 0.81442217315695 15.999 > 20 120 O 0.96933482912606 0.75000000000000 0.81442217315695 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7255352 0.0000000 0.0000000 0.0000000 8.3708529 0.0000000 0.0000000 0.0000000 7.9403285 -------------------------- Born effective charges -------------------------- 1 Sm 3.6122422 0.0000000 -0.1509388 0.0000000 4.4667083 0.0000000 -0.0432164 0.0000000 4.4682156 2 Sm 4.0023618 0.0000000 0.0024680 0.0000000 4.8292650 0.0000000 -0.1739053 0.0000000 4.1419898 3 Sm 4.0023618 0.0000000 -0.0024680 0.0000000 4.8292650 0.0000000 0.1739053 0.0000000 4.1419898 4 Sm 3.6122422 0.0000000 0.1509388 0.0000000 4.4667083 0.0000000 0.0432164 0.0000000 4.4682156 5 Sm 3.6122422 0.0000000 0.1509388 0.0000000 4.4667083 0.0000000 0.0432164 0.0000000 4.4682156 6 Sm 4.0023618 0.0000000 -0.0024680 0.0000000 4.8292650 0.0000000 0.1739053 0.0000000 4.1419898 7 Sm 4.0023618 0.0000000 0.0024680 0.0000000 4.8292650 0.0000000 -0.1739053 0.0000000 4.1419898 8 Sm 3.6122422 0.0000000 -0.1509388 0.0000000 4.4667083 0.0000000 -0.0432164 0.0000000 4.4682156 9 Se -1.8883554 0.0000000 -0.2973575 0.0000000 -3.0602780 0.0000000 -0.6000366 0.0000000 -2.8129983 10 Se -2.3797167 0.0000000 -0.3198386 0.0000000 -3.1157559 0.0000000 -0.2362220 0.0000000 -2.7319950 11 Se -2.3797167 0.0000000 0.3198386 0.0000000 -3.1157559 0.0000000 0.2362220 0.0000000 -2.7319950 12 Se -1.8883554 0.0000000 0.2973575 0.0000000 -3.0602780 0.0000000 0.6000366 0.0000000 -2.8129983 13 Se -1.8883554 0.0000000 0.2973575 0.0000000 -3.0602780 0.0000000 0.6000366 0.0000000 -2.8129983 14 Se -2.3797167 0.0000000 0.3198386 0.0000000 -3.1157559 0.0000000 0.2362220 0.0000000 -2.7319950 15 Se -2.3797167 0.0000000 -0.3198386 0.0000000 -3.1157559 0.0000000 -0.2362220 0.0000000 -2.7319950 16 Se -1.8883554 0.0000000 -0.2973575 0.0000000 -3.0602780 0.0000000 -0.6000366 0.0000000 -2.8129983 17 O -3.3465320 0.0000000 0.0647912 0.0000000 -3.1199394 0.0000000 0.1536089 0.0000000 -3.0652122 18 O -3.3465320 0.0000000 -0.0647912 0.0000000 -3.1199394 0.0000000 -0.1536089 0.0000000 -3.0652122 19 O -3.3465320 0.0000000 -0.0647912 0.0000000 -3.1199394 0.0000000 -0.1536089 0.0000000 -3.0652122 20 O -3.3465320 0.0000000 0.0647912 0.0000000 -3.1199394 0.0000000 0.1536089 0.0000000 -3.0652122 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.134 Solver_block: 200 / 320 - Time: 2.161 Solver_block: 300 / 320 - Time: 2.165 Solver_block: 320 / 320 - Time: 0.532 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.025 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), 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 23:38:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:38:55]------------------------- 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): [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.154337249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.967653500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.067117600000000 Atomic positions (fractional): 1 Sm 0.03833960271676 0.75000000000000 0.69924222377241 150.360 2 Sm 0.16248058964540 0.75000000000000 0.25963573785162 150.360 3 Sm 0.33751941035460 0.25000000000000 0.75963573785162 150.360 4 Sm 0.46166039728324 0.25000000000000 0.19924222377241 150.360 5 Sm 0.53833960271676 0.75000000000000 0.80075777622759 150.360 6 Sm 0.66248058964540 0.75000000000000 0.24036426214838 150.360 7 Sm 0.83751941035460 0.25000000000000 0.74036426214838 150.360 8 Sm 0.96166039728324 0.25000000000000 0.30075777622759 150.360 9 Se 0.09993101310307 0.25000000000000 0.00865438205170 78.960 10 Se 0.17812740453018 0.25000000000000 0.55343913437404 78.960 11 Se 0.32187259546982 0.75000000000000 0.05343913437404 78.960 12 Se 0.40006898689693 0.75000000000000 0.50865438205170 78.960 13 Se 0.59993101310307 0.25000000000000 0.49134561794830 78.960 14 Se 0.67812740453019 0.25000000000000 0.94656086562596 78.960 15 Se 0.82187259546981 0.75000000000000 0.44656086562596 78.960 16 Se 0.90006898689693 0.75000000000000 0.99134561794830 78.960 17 O 0.03066517087394 0.75000000000000 0.37115565368609 15.999 18 O 0.46933482912606 0.25000000000000 0.87115565368610 15.999 19 O 0.53066517087394 0.75000000000000 0.12884434631391 15.999 20 O 0.96933482912606 0.25000000000000 0.62884434631390 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.154337249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.902960499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.134235200000001 Atomic positions (fractional): 1 Sm 0.03833960271676 0.25000000000000 0.34962111188621 150.360 > 1 2 Sm 0.03833960271676 0.58333333333333 0.34962111188621 150.360 > 1 3 Sm 0.03833960271676 0.91666666666667 0.34962111188621 150.360 > 1 4 Sm 0.03833960271676 0.25000000000000 0.84962111188621 150.360 > 1 5 Sm 0.03833960271676 0.58333333333333 0.84962111188621 150.360 > 1 6 Sm 0.03833960271676 0.91666666666667 0.84962111188621 150.360 > 1 7 Sm 0.16248058964540 0.25000000000000 0.12981786892581 150.360 > 7 8 Sm 0.16248058964540 0.58333333333333 0.12981786892581 150.360 > 7 9 Sm 0.16248058964540 0.91666666666667 0.12981786892581 150.360 > 7 10 Sm 0.16248058964540 0.25000000000000 0.62981786892581 150.360 > 7 11 Sm 0.16248058964540 0.58333333333333 0.62981786892581 150.360 > 7 12 Sm 0.16248058964540 0.91666666666667 0.62981786892581 150.360 > 7 13 Sm 0.33751941035460 0.08333333333333 0.37981786892581 150.360 > 13 14 Sm 0.33751941035460 0.41666666666667 0.37981786892581 150.360 > 13 15 Sm 0.33751941035460 0.75000000000000 0.37981786892581 150.360 > 13 16 Sm 0.33751941035460 0.08333333333333 0.87981786892581 150.360 > 13 17 Sm 0.33751941035460 0.41666666666667 0.87981786892581 150.360 > 13 18 Sm 0.33751941035460 0.75000000000000 0.87981786892581 150.360 > 13 19 Sm 0.46166039728324 0.08333333333333 0.09962111188621 150.360 > 19 20 Sm 0.46166039728324 0.41666666666667 0.09962111188621 150.360 > 19 21 Sm 0.46166039728324 0.75000000000000 0.09962111188621 150.360 > 19 22 Sm 0.46166039728324 0.08333333333333 0.59962111188621 150.360 > 19 23 Sm 0.46166039728324 0.41666666666667 0.59962111188621 150.360 > 19 24 Sm 0.46166039728324 0.75000000000000 0.59962111188621 150.360 > 19 25 Sm 0.53833960271676 0.25000000000000 0.40037888811379 150.360 > 25 26 Sm 0.53833960271676 0.58333333333333 0.40037888811379 150.360 > 25 27 Sm 0.53833960271676 0.91666666666667 0.40037888811379 150.360 > 25 28 Sm 0.53833960271676 0.25000000000000 0.90037888811379 150.360 > 25 29 Sm 0.53833960271676 0.58333333333333 0.90037888811379 150.360 > 25 30 Sm 0.53833960271676 0.91666666666667 0.90037888811379 150.360 > 25 31 Sm 0.66248058964540 0.25000000000000 0.12018213107419 150.360 > 31 32 Sm 0.66248058964540 0.58333333333333 0.12018213107419 150.360 > 31 33 Sm 0.66248058964540 0.91666666666667 0.12018213107419 150.360 > 31 34 Sm 0.66248058964540 0.25000000000000 0.62018213107419 150.360 > 31 35 Sm 0.66248058964540 0.58333333333333 0.62018213107419 150.360 > 31 36 Sm 0.66248058964540 0.91666666666667 0.62018213107419 150.360 > 31 37 Sm 0.83751941035460 0.08333333333333 0.37018213107419 150.360 > 37 38 Sm 0.83751941035460 0.41666666666667 0.37018213107419 150.360 > 37 39 Sm 0.83751941035460 0.75000000000000 0.37018213107419 150.360 > 37 40 Sm 0.83751941035460 0.08333333333333 0.87018213107419 150.360 > 37 41 Sm 0.83751941035460 0.41666666666667 0.87018213107419 150.360 > 37 42 Sm 0.83751941035460 0.75000000000000 0.87018213107419 150.360 > 37 43 Sm 0.96166039728324 0.08333333333333 0.15037888811379 150.360 > 43 44 Sm 0.96166039728324 0.41666666666667 0.15037888811379 150.360 > 43 45 Sm 0.96166039728324 0.75000000000000 0.15037888811379 150.360 > 43 46 Sm 0.96166039728324 0.08333333333333 0.65037888811379 150.360 > 43 47 Sm 0.96166039728324 0.41666666666667 0.65037888811379 150.360 > 43 48 Sm 0.96166039728324 0.75000000000000 0.65037888811379 150.360 > 43 49 Se 0.09993101310307 0.08333333333333 0.00432719102585 78.960 > 49 50 Se 0.09993101310307 0.41666666666667 0.00432719102585 78.960 > 49 51 Se 0.09993101310307 0.75000000000000 0.00432719102585 78.960 > 49 52 Se 0.09993101310307 0.08333333333333 0.50432719102585 78.960 > 49 53 Se 0.09993101310307 0.41666666666667 0.50432719102585 78.960 > 49 54 Se 0.09993101310307 0.75000000000000 0.50432719102585 78.960 > 49 55 Se 0.17812740453018 0.08333333333333 0.27671956718702 78.960 > 55 56 Se 0.17812740453018 0.41666666666667 0.27671956718702 78.960 > 55 57 Se 0.17812740453018 0.75000000000000 0.27671956718702 78.960 > 55 58 Se 0.17812740453018 0.08333333333333 0.77671956718702 78.960 > 55 59 Se 0.17812740453018 0.41666666666667 0.77671956718702 78.960 > 55 60 Se 0.17812740453018 0.75000000000000 0.77671956718702 78.960 > 55 61 Se 0.32187259546982 0.25000000000000 0.02671956718702 78.960 > 61 62 Se 0.32187259546982 0.58333333333333 0.02671956718702 78.960 > 61 63 Se 0.32187259546982 0.91666666666667 0.02671956718702 78.960 > 61 64 Se 0.32187259546982 0.25000000000000 0.52671956718702 78.960 > 61 65 Se 0.32187259546982 0.58333333333333 0.52671956718702 78.960 > 61 66 Se 0.32187259546982 0.91666666666667 0.52671956718702 78.960 > 61 67 Se 0.40006898689693 0.25000000000000 0.25432719102585 78.960 > 67 68 Se 0.40006898689693 0.58333333333333 0.25432719102585 78.960 > 67 69 Se 0.40006898689693 0.91666666666667 0.25432719102585 78.960 > 67 70 Se 0.40006898689693 0.25000000000000 0.75432719102585 78.960 > 67 71 Se 0.40006898689693 0.58333333333333 0.75432719102585 78.960 > 67 72 Se 0.40006898689693 0.91666666666667 0.75432719102585 78.960 > 67 73 Se 0.59993101310307 0.08333333333333 0.24567280897415 78.960 > 73 74 Se 0.59993101310307 0.41666666666667 0.24567280897415 78.960 > 73 75 Se 0.59993101310307 0.75000000000000 0.24567280897415 78.960 > 73 76 Se 0.59993101310307 0.08333333333333 0.74567280897415 78.960 > 73 77 Se 0.59993101310307 0.41666666666667 0.74567280897415 78.960 > 73 78 Se 0.59993101310307 0.75000000000000 0.74567280897415 78.960 > 73 79 Se 0.67812740453019 0.08333333333333 0.47328043281298 78.960 > 79 80 Se 0.67812740453019 0.41666666666667 0.47328043281298 78.960 > 79 81 Se 0.67812740453019 0.75000000000000 0.47328043281298 78.960 > 79 82 Se 0.67812740453019 0.08333333333333 0.97328043281298 78.960 > 79 83 Se 0.67812740453019 0.41666666666667 0.97328043281298 78.960 > 79 84 Se 0.67812740453019 0.75000000000000 0.97328043281298 78.960 > 79 85 Se 0.82187259546981 0.25000000000000 0.22328043281298 78.960 > 85 86 Se 0.82187259546981 0.58333333333333 0.22328043281298 78.960 > 85 87 Se 0.82187259546981 0.91666666666667 0.22328043281298 78.960 > 85 88 Se 0.82187259546981 0.25000000000000 0.72328043281298 78.960 > 85 89 Se 0.82187259546981 0.58333333333333 0.72328043281298 78.960 > 85 90 Se 0.82187259546981 0.91666666666667 0.72328043281298 78.960 > 85 91 Se 0.90006898689693 0.25000000000000 0.49567280897415 78.960 > 91 92 Se 0.90006898689693 0.58333333333333 0.49567280897415 78.960 > 91 93 Se 0.90006898689693 0.91666666666667 0.49567280897415 78.960 > 91 94 Se 0.90006898689693 0.25000000000000 0.99567280897415 78.960 > 91 95 Se 0.90006898689693 0.58333333333333 0.99567280897415 78.960 > 91 96 Se 0.90006898689693 0.91666666666667 0.99567280897415 78.960 > 91 97 O 0.03066517087394 0.25000000000000 0.18557782684305 15.999 > 97 98 O 0.03066517087394 0.58333333333333 0.18557782684305 15.999 > 97 99 O 0.03066517087394 0.91666666666667 0.18557782684305 15.999 > 97 100 O 0.03066517087394 0.25000000000000 0.68557782684305 15.999 > 97 101 O 0.03066517087394 0.58333333333333 0.68557782684305 15.999 > 97 102 O 0.03066517087394 0.91666666666667 0.68557782684305 15.999 > 97 103 O 0.46933482912606 0.08333333333333 0.43557782684305 15.999 > 103 104 O 0.46933482912606 0.41666666666667 0.43557782684305 15.999 > 103 105 O 0.46933482912606 0.75000000000000 0.43557782684305 15.999 > 103 106 O 0.46933482912606 0.08333333333333 0.93557782684305 15.999 > 103 107 O 0.46933482912606 0.41666666666667 0.93557782684305 15.999 > 103 108 O 0.46933482912606 0.75000000000000 0.93557782684305 15.999 > 103 109 O 0.53066517087394 0.25000000000000 0.06442217315695 15.999 > 109 110 O 0.53066517087394 0.58333333333333 0.06442217315695 15.999 > 109 111 O 0.53066517087394 0.91666666666667 0.06442217315695 15.999 > 109 112 O 0.53066517087394 0.25000000000000 0.56442217315695 15.999 > 109 113 O 0.53066517087394 0.58333333333333 0.56442217315695 15.999 > 109 114 O 0.53066517087394 0.91666666666667 0.56442217315695 15.999 > 109 115 O 0.96933482912606 0.08333333333333 0.31442217315695 15.999 > 115 116 O 0.96933482912606 0.41666666666667 0.31442217315695 15.999 > 115 117 O 0.96933482912606 0.75000000000000 0.31442217315695 15.999 > 115 118 O 0.96933482912606 0.08333333333333 0.81442217315695 15.999 > 115 119 O 0.96933482912606 0.41666666666667 0.81442217315695 15.999 > 115 120 O 0.96933482912606 0.75000000000000 0.81442217315695 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7255352 0.0000000 0.0000000 0.0000000 8.3708529 0.0000000 0.0000000 0.0000000 7.9403285 -------------------------- Born effective charges -------------------------- 1 Sm 3.6122422 0.0000000 -0.1509388 0.0000000 4.4667083 0.0000000 -0.0432164 0.0000000 4.4682156 2 Sm 4.0023618 0.0000000 0.0024680 0.0000000 4.8292650 0.0000000 -0.1739053 0.0000000 4.1419898 3 Sm 4.0023618 0.0000000 -0.0024680 0.0000000 4.8292650 0.0000000 0.1739053 0.0000000 4.1419898 4 Sm 3.6122422 0.0000000 0.1509388 0.0000000 4.4667083 0.0000000 0.0432164 0.0000000 4.4682156 5 Sm 3.6122422 0.0000000 0.1509388 0.0000000 4.4667083 0.0000000 0.0432164 0.0000000 4.4682156 6 Sm 4.0023618 0.0000000 -0.0024680 0.0000000 4.8292650 0.0000000 0.1739053 0.0000000 4.1419898 7 Sm 4.0023618 0.0000000 0.0024680 0.0000000 4.8292650 0.0000000 -0.1739053 0.0000000 4.1419898 8 Sm 3.6122422 0.0000000 -0.1509388 0.0000000 4.4667083 0.0000000 -0.0432164 0.0000000 4.4682156 9 Se -1.8883554 0.0000000 -0.2973575 0.0000000 -3.0602780 0.0000000 -0.6000366 0.0000000 -2.8129983 10 Se -2.3797167 0.0000000 -0.3198386 0.0000000 -3.1157559 0.0000000 -0.2362220 0.0000000 -2.7319950 11 Se -2.3797167 0.0000000 0.3198386 0.0000000 -3.1157559 0.0000000 0.2362220 0.0000000 -2.7319950 12 Se -1.8883554 0.0000000 0.2973575 0.0000000 -3.0602780 0.0000000 0.6000366 0.0000000 -2.8129983 13 Se -1.8883554 0.0000000 0.2973575 0.0000000 -3.0602780 0.0000000 0.6000366 0.0000000 -2.8129983 14 Se -2.3797167 0.0000000 0.3198386 0.0000000 -3.1157559 0.0000000 0.2362220 0.0000000 -2.7319950 15 Se -2.3797167 0.0000000 -0.3198386 0.0000000 -3.1157559 0.0000000 -0.2362220 0.0000000 -2.7319950 16 Se -1.8883554 0.0000000 -0.2973575 0.0000000 -3.0602780 0.0000000 -0.6000366 0.0000000 -2.8129983 17 O -3.3465320 0.0000000 0.0647912 0.0000000 -3.1199394 0.0000000 0.1536089 0.0000000 -3.0652122 18 O -3.3465320 0.0000000 -0.0647912 0.0000000 -3.1199394 0.0000000 -0.1536089 0.0000000 -3.0652122 19 O -3.3465320 0.0000000 -0.0647912 0.0000000 -3.1199394 0.0000000 -0.1536089 0.0000000 -3.0652122 20 O -3.3465320 0.0000000 0.0647912 0.0000000 -3.1199394 0.0000000 0.1536089 0.0000000 -3.0652122 ---------------------------------------------------------------------------- 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[ 7, 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:39:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:39:16]------------------------- 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): [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.154337249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.967653500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.067117600000000 Atomic positions (fractional): 1 Sm 0.03833960271676 0.75000000000000 0.69924222377241 150.360 2 Sm 0.16248058964540 0.75000000000000 0.25963573785162 150.360 3 Sm 0.33751941035460 0.25000000000000 0.75963573785162 150.360 4 Sm 0.46166039728324 0.25000000000000 0.19924222377241 150.360 5 Sm 0.53833960271676 0.75000000000000 0.80075777622759 150.360 6 Sm 0.66248058964540 0.75000000000000 0.24036426214838 150.360 7 Sm 0.83751941035460 0.25000000000000 0.74036426214838 150.360 8 Sm 0.96166039728324 0.25000000000000 0.30075777622759 150.360 9 Se 0.09993101310307 0.25000000000000 0.00865438205170 78.960 10 Se 0.17812740453018 0.25000000000000 0.55343913437404 78.960 11 Se 0.32187259546982 0.75000000000000 0.05343913437404 78.960 12 Se 0.40006898689693 0.75000000000000 0.50865438205170 78.960 13 Se 0.59993101310307 0.25000000000000 0.49134561794830 78.960 14 Se 0.67812740453019 0.25000000000000 0.94656086562596 78.960 15 Se 0.82187259546981 0.75000000000000 0.44656086562596 78.960 16 Se 0.90006898689693 0.75000000000000 0.99134561794830 78.960 17 O 0.03066517087394 0.75000000000000 0.37115565368609 15.999 18 O 0.46933482912606 0.25000000000000 0.87115565368610 15.999 19 O 0.53066517087394 0.75000000000000 0.12884434631391 15.999 20 O 0.96933482912606 0.25000000000000 0.62884434631390 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.154337249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.902960499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.134235200000001 Atomic positions (fractional): 1 Sm 0.03833960271676 0.25000000000000 0.34962111188621 150.360 > 1 2 Sm 0.03833960271676 0.58333333333333 0.34962111188621 150.360 > 1 3 Sm 0.03833960271676 0.91666666666667 0.34962111188621 150.360 > 1 4 Sm 0.03833960271676 0.25000000000000 0.84962111188621 150.360 > 1 5 Sm 0.03833960271676 0.58333333333333 0.84962111188621 150.360 > 1 6 Sm 0.03833960271676 0.91666666666667 0.84962111188621 150.360 > 1 7 Sm 0.16248058964540 0.25000000000000 0.12981786892581 150.360 > 7 8 Sm 0.16248058964540 0.58333333333333 0.12981786892581 150.360 > 7 9 Sm 0.16248058964540 0.91666666666667 0.12981786892581 150.360 > 7 10 Sm 0.16248058964540 0.25000000000000 0.62981786892581 150.360 > 7 11 Sm 0.16248058964540 0.58333333333333 0.62981786892581 150.360 > 7 12 Sm 0.16248058964540 0.91666666666667 0.62981786892581 150.360 > 7 13 Sm 0.33751941035460 0.08333333333333 0.37981786892581 150.360 > 13 14 Sm 0.33751941035460 0.41666666666667 0.37981786892581 150.360 > 13 15 Sm 0.33751941035460 0.75000000000000 0.37981786892581 150.360 > 13 16 Sm 0.33751941035460 0.08333333333333 0.87981786892581 150.360 > 13 17 Sm 0.33751941035460 0.41666666666667 0.87981786892581 150.360 > 13 18 Sm 0.33751941035460 0.75000000000000 0.87981786892581 150.360 > 13 19 Sm 0.46166039728324 0.08333333333333 0.09962111188621 150.360 > 19 20 Sm 0.46166039728324 0.41666666666667 0.09962111188621 150.360 > 19 21 Sm 0.46166039728324 0.75000000000000 0.09962111188621 150.360 > 19 22 Sm 0.46166039728324 0.08333333333333 0.59962111188621 150.360 > 19 23 Sm 0.46166039728324 0.41666666666667 0.59962111188621 150.360 > 19 24 Sm 0.46166039728324 0.75000000000000 0.59962111188621 150.360 > 19 25 Sm 0.53833960271676 0.25000000000000 0.40037888811379 150.360 > 25 26 Sm 0.53833960271676 0.58333333333333 0.40037888811379 150.360 > 25 27 Sm 0.53833960271676 0.91666666666667 0.40037888811379 150.360 > 25 28 Sm 0.53833960271676 0.25000000000000 0.90037888811379 150.360 > 25 29 Sm 0.53833960271676 0.58333333333333 0.90037888811379 150.360 > 25 30 Sm 0.53833960271676 0.91666666666667 0.90037888811379 150.360 > 25 31 Sm 0.66248058964540 0.25000000000000 0.12018213107419 150.360 > 31 32 Sm 0.66248058964540 0.58333333333333 0.12018213107419 150.360 > 31 33 Sm 0.66248058964540 0.91666666666667 0.12018213107419 150.360 > 31 34 Sm 0.66248058964540 0.25000000000000 0.62018213107419 150.360 > 31 35 Sm 0.66248058964540 0.58333333333333 0.62018213107419 150.360 > 31 36 Sm 0.66248058964540 0.91666666666667 0.62018213107419 150.360 > 31 37 Sm 0.83751941035460 0.08333333333333 0.37018213107419 150.360 > 37 38 Sm 0.83751941035460 0.41666666666667 0.37018213107419 150.360 > 37 39 Sm 0.83751941035460 0.75000000000000 0.37018213107419 150.360 > 37 40 Sm 0.83751941035460 0.08333333333333 0.87018213107419 150.360 > 37 41 Sm 0.83751941035460 0.41666666666667 0.87018213107419 150.360 > 37 42 Sm 0.83751941035460 0.75000000000000 0.87018213107419 150.360 > 37 43 Sm 0.96166039728324 0.08333333333333 0.15037888811379 150.360 > 43 44 Sm 0.96166039728324 0.41666666666667 0.15037888811379 150.360 > 43 45 Sm 0.96166039728324 0.75000000000000 0.15037888811379 150.360 > 43 46 Sm 0.96166039728324 0.08333333333333 0.65037888811379 150.360 > 43 47 Sm 0.96166039728324 0.41666666666667 0.65037888811379 150.360 > 43 48 Sm 0.96166039728324 0.75000000000000 0.65037888811379 150.360 > 43 49 Se 0.09993101310307 0.08333333333333 0.00432719102585 78.960 > 49 50 Se 0.09993101310307 0.41666666666667 0.00432719102585 78.960 > 49 51 Se 0.09993101310307 0.75000000000000 0.00432719102585 78.960 > 49 52 Se 0.09993101310307 0.08333333333333 0.50432719102585 78.960 > 49 53 Se 0.09993101310307 0.41666666666667 0.50432719102585 78.960 > 49 54 Se 0.09993101310307 0.75000000000000 0.50432719102585 78.960 > 49 55 Se 0.17812740453018 0.08333333333333 0.27671956718702 78.960 > 55 56 Se 0.17812740453018 0.41666666666667 0.27671956718702 78.960 > 55 57 Se 0.17812740453018 0.75000000000000 0.27671956718702 78.960 > 55 58 Se 0.17812740453018 0.08333333333333 0.77671956718702 78.960 > 55 59 Se 0.17812740453018 0.41666666666667 0.77671956718702 78.960 > 55 60 Se 0.17812740453018 0.75000000000000 0.77671956718702 78.960 > 55 61 Se 0.32187259546982 0.25000000000000 0.02671956718702 78.960 > 61 62 Se 0.32187259546982 0.58333333333333 0.02671956718702 78.960 > 61 63 Se 0.32187259546982 0.91666666666667 0.02671956718702 78.960 > 61 64 Se 0.32187259546982 0.25000000000000 0.52671956718702 78.960 > 61 65 Se 0.32187259546982 0.58333333333333 0.52671956718702 78.960 > 61 66 Se 0.32187259546982 0.91666666666667 0.52671956718702 78.960 > 61 67 Se 0.40006898689693 0.25000000000000 0.25432719102585 78.960 > 67 68 Se 0.40006898689693 0.58333333333333 0.25432719102585 78.960 > 67 69 Se 0.40006898689693 0.91666666666667 0.25432719102585 78.960 > 67 70 Se 0.40006898689693 0.25000000000000 0.75432719102585 78.960 > 67 71 Se 0.40006898689693 0.58333333333333 0.75432719102585 78.960 > 67 72 Se 0.40006898689693 0.91666666666667 0.75432719102585 78.960 > 67 73 Se 0.59993101310307 0.08333333333333 0.24567280897415 78.960 > 73 74 Se 0.59993101310307 0.41666666666667 0.24567280897415 78.960 > 73 75 Se 0.59993101310307 0.75000000000000 0.24567280897415 78.960 > 73 76 Se 0.59993101310307 0.08333333333333 0.74567280897415 78.960 > 73 77 Se 0.59993101310307 0.41666666666667 0.74567280897415 78.960 > 73 78 Se 0.59993101310307 0.75000000000000 0.74567280897415 78.960 > 73 79 Se 0.67812740453019 0.08333333333333 0.47328043281298 78.960 > 79 80 Se 0.67812740453019 0.41666666666667 0.47328043281298 78.960 > 79 81 Se 0.67812740453019 0.75000000000000 0.47328043281298 78.960 > 79 82 Se 0.67812740453019 0.08333333333333 0.97328043281298 78.960 > 79 83 Se 0.67812740453019 0.41666666666667 0.97328043281298 78.960 > 79 84 Se 0.67812740453019 0.75000000000000 0.97328043281298 78.960 > 79 85 Se 0.82187259546981 0.25000000000000 0.22328043281298 78.960 > 85 86 Se 0.82187259546981 0.58333333333333 0.22328043281298 78.960 > 85 87 Se 0.82187259546981 0.91666666666667 0.22328043281298 78.960 > 85 88 Se 0.82187259546981 0.25000000000000 0.72328043281298 78.960 > 85 89 Se 0.82187259546981 0.58333333333333 0.72328043281298 78.960 > 85 90 Se 0.82187259546981 0.91666666666667 0.72328043281298 78.960 > 85 91 Se 0.90006898689693 0.25000000000000 0.49567280897415 78.960 > 91 92 Se 0.90006898689693 0.58333333333333 0.49567280897415 78.960 > 91 93 Se 0.90006898689693 0.91666666666667 0.49567280897415 78.960 > 91 94 Se 0.90006898689693 0.25000000000000 0.99567280897415 78.960 > 91 95 Se 0.90006898689693 0.58333333333333 0.99567280897415 78.960 > 91 96 Se 0.90006898689693 0.91666666666667 0.99567280897415 78.960 > 91 97 O 0.03066517087394 0.25000000000000 0.18557782684305 15.999 > 97 98 O 0.03066517087394 0.58333333333333 0.18557782684305 15.999 > 97 99 O 0.03066517087394 0.91666666666667 0.18557782684305 15.999 > 97 100 O 0.03066517087394 0.25000000000000 0.68557782684305 15.999 > 97 101 O 0.03066517087394 0.58333333333333 0.68557782684305 15.999 > 97 102 O 0.03066517087394 0.91666666666667 0.68557782684305 15.999 > 97 103 O 0.46933482912606 0.08333333333333 0.43557782684305 15.999 > 103 104 O 0.46933482912606 0.41666666666667 0.43557782684305 15.999 > 103 105 O 0.46933482912606 0.75000000000000 0.43557782684305 15.999 > 103 106 O 0.46933482912606 0.08333333333333 0.93557782684305 15.999 > 103 107 O 0.46933482912606 0.41666666666667 0.93557782684305 15.999 > 103 108 O 0.46933482912606 0.75000000000000 0.93557782684305 15.999 > 103 109 O 0.53066517087394 0.25000000000000 0.06442217315695 15.999 > 109 110 O 0.53066517087394 0.58333333333333 0.06442217315695 15.999 > 109 111 O 0.53066517087394 0.91666666666667 0.06442217315695 15.999 > 109 112 O 0.53066517087394 0.25000000000000 0.56442217315695 15.999 > 109 113 O 0.53066517087394 0.58333333333333 0.56442217315695 15.999 > 109 114 O 0.53066517087394 0.91666666666667 0.56442217315695 15.999 > 109 115 O 0.96933482912606 0.08333333333333 0.31442217315695 15.999 > 115 116 O 0.96933482912606 0.41666666666667 0.31442217315695 15.999 > 115 117 O 0.96933482912606 0.75000000000000 0.31442217315695 15.999 > 115 118 O 0.96933482912606 0.08333333333333 0.81442217315695 15.999 > 115 119 O 0.96933482912606 0.41666666666667 0.81442217315695 15.999 > 115 120 O 0.96933482912606 0.75000000000000 0.81442217315695 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7255352 0.0000000 0.0000000 0.0000000 8.3708529 0.0000000 0.0000000 0.0000000 7.9403285 -------------------------- Born effective charges -------------------------- 1 Sm 3.6122422 0.0000000 -0.1509388 0.0000000 4.4667083 0.0000000 -0.0432164 0.0000000 4.4682156 2 Sm 4.0023618 0.0000000 0.0024680 0.0000000 4.8292650 0.0000000 -0.1739053 0.0000000 4.1419898 3 Sm 4.0023618 0.0000000 -0.0024680 0.0000000 4.8292650 0.0000000 0.1739053 0.0000000 4.1419898 4 Sm 3.6122422 0.0000000 0.1509388 0.0000000 4.4667083 0.0000000 0.0432164 0.0000000 4.4682156 5 Sm 3.6122422 0.0000000 0.1509388 0.0000000 4.4667083 0.0000000 0.0432164 0.0000000 4.4682156 6 Sm 4.0023618 0.0000000 -0.0024680 0.0000000 4.8292650 0.0000000 0.1739053 0.0000000 4.1419898 7 Sm 4.0023618 0.0000000 0.0024680 0.0000000 4.8292650 0.0000000 -0.1739053 0.0000000 4.1419898 8 Sm 3.6122422 0.0000000 -0.1509388 0.0000000 4.4667083 0.0000000 -0.0432164 0.0000000 4.4682156 9 Se -1.8883554 0.0000000 -0.2973575 0.0000000 -3.0602780 0.0000000 -0.6000366 0.0000000 -2.8129983 10 Se -2.3797167 0.0000000 -0.3198386 0.0000000 -3.1157559 0.0000000 -0.2362220 0.0000000 -2.7319950 11 Se -2.3797167 0.0000000 0.3198386 0.0000000 -3.1157559 0.0000000 0.2362220 0.0000000 -2.7319950 12 Se -1.8883554 0.0000000 0.2973575 0.0000000 -3.0602780 0.0000000 0.6000366 0.0000000 -2.8129983 13 Se -1.8883554 0.0000000 0.2973575 0.0000000 -3.0602780 0.0000000 0.6000366 0.0000000 -2.8129983 14 Se -2.3797167 0.0000000 0.3198386 0.0000000 -3.1157559 0.0000000 0.2362220 0.0000000 -2.7319950 15 Se -2.3797167 0.0000000 -0.3198386 0.0000000 -3.1157559 0.0000000 -0.2362220 0.0000000 -2.7319950 16 Se -1.8883554 0.0000000 -0.2973575 0.0000000 -3.0602780 0.0000000 -0.6000366 0.0000000 -2.8129983 17 O -3.3465320 0.0000000 0.0647912 0.0000000 -3.1199394 0.0000000 0.1536089 0.0000000 -3.0652122 18 O -3.3465320 0.0000000 -0.0647912 0.0000000 -3.1199394 0.0000000 -0.1536089 0.0000000 -3.0652122 19 O -3.3465320 0.0000000 -0.0647912 0.0000000 -3.1199394 0.0000000 -0.1536089 0.0000000 -3.0652122 20 O -3.3465320 0.0000000 0.0647912 0.0000000 -3.1199394 0.0000000 0.1536089 0.0000000 -3.0652122 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) 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 ... [ 3 13 7 ] 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: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 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 0.557 ( 0.000 0.000 0.000) 0.000 0.805 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.453 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 10.080 ( 0.000 0.000 0.000) 0.000 10.095 ( 0.000 0.000 0.000) 0.000 11.259 ( 0.000 0.000 0.000) 0.000 11.274 ( 0.000 0.000 0.000) 0.000 11.323 ( 0.000 0.000 0.000) 0.000 11.401 ( 0.000 0.000 0.000) 0.000 12.081 ( 0.000 0.000 0.000) 0.000 12.094 ( 0.000 0.000 0.000) 0.000 12.913 ( 0.000 0.000 0.000) 0.000 13.627 ( 0.000 0.000 0.000) 0.000 13.771 ( 0.000 0.000 0.000) 0.000 14.463 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 12.275 0.000 0.000) 12.275 0.363 ( 17.101 0.000 0.000) 17.101 0.483 ( -7.019 0.000 0.000) 7.019 0.677 ( -8.562 0.000 0.000) 8.562 0.766 ( 29.940 0.000 0.000) 29.940 1.364 ( -22.390 0.000 0.000) 22.390 1.624 ( 3.006 0.000 0.000) 3.006 1.682 ( 0.850 0.000 0.000) 0.850 1.703 ( -1.076 0.000 0.000) 1.076 1.705 ( -4.358 0.000 0.000) 4.358 2.386 ( 10.437 0.000 0.000) 10.437 2.511 ( 1.498 0.000 0.000) 1.498 2.543 ( -1.338 0.000 0.000) 1.338 2.586 ( -6.951 0.000 0.000) 6.951 2.943 ( 5.724 0.000 0.000) 5.724 3.066 ( -3.882 0.000 0.000) 3.882 3.077 ( 0.087 0.000 0.000) 0.087 3.079 ( -0.080 0.000 0.000) 0.080 3.242 ( 0.986 0.000 0.000) 0.986 3.295 ( -5.470 0.000 0.000) 5.470 3.534 ( 1.051 0.000 0.000) 1.051 3.558 ( 1.319 0.000 0.000) 1.319 3.667 ( -1.041 0.000 0.000) 1.041 3.767 ( -5.782 0.000 0.000) 5.782 3.855 ( 0.056 0.000 0.000) 0.056 3.857 ( -0.112 0.000 0.000) 0.112 3.875 ( 0.841 0.000 0.000) 0.841 3.893 ( -0.812 0.000 0.000) 0.812 3.900 ( 5.425 0.000 0.000) 5.425 3.957 ( 1.446 0.000 0.000) 1.446 4.332 ( 0.596 0.000 0.000) 0.596 4.346 ( -0.825 0.000 0.000) 0.825 4.418 ( 0.472 0.000 0.000) 0.472 4.429 ( -0.494 0.000 0.000) 0.494 4.487 ( 0.167 0.000 0.000) 0.167 4.490 ( -0.122 0.000 0.000) 0.122 4.563 ( 11.111 0.000 0.000) 11.111 4.823 ( -12.058 0.000 0.000) 12.058 5.202 ( 1.977 0.000 0.000) 1.977 5.222 ( -0.224 0.000 0.000) 0.224 5.228 ( 0.757 0.000 0.000) 0.757 5.275 ( -2.892 0.000 0.000) 2.892 5.407 ( 0.149 0.000 0.000) 0.149 5.414 ( -0.405 0.000 0.000) 0.405 5.533 ( 5.304 0.000 0.000) 5.304 5.628 ( -3.440 0.000 0.000) 3.440 5.708 ( 3.946 0.000 0.000) 3.946 5.786 ( -3.022 0.000 0.000) 3.022 10.084 ( 0.324 0.000 0.000) 0.324 10.091 ( -0.326 0.000 0.000) 0.326 11.261 ( 0.260 0.000 0.000) 0.260 11.269 ( -0.427 0.000 0.000) 0.427 11.417 ( 1.326 0.000 0.000) 1.326 11.445 ( -1.181 0.000 0.000) 1.181 12.084 ( 0.279 0.000 0.000) 0.279 12.091 ( -0.277 0.000 0.000) 0.277 13.663 ( 3.194 0.000 0.000) 3.194 13.735 ( -3.149 0.000 0.000) 3.149 14.454 ( 0.254 0.000 0.000) 0.254 14.460 ( -0.261 0.000 0.000) 0.261 ======================= Grid point 3 (3/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 0.000 19.450 0.000) 19.450 0.389 ( 0.000 20.885 0.000) 20.885 0.839 ( 0.000 42.609 0.000) 42.609 0.886 ( 0.000 8.236 0.000) 8.236 0.964 ( 0.000 31.491 0.000) 31.491 1.354 ( 0.000 -12.025 0.000) 12.025 1.585 ( 0.000 -0.242 0.000) 0.242 1.731 ( 0.000 -1.609 0.000) 1.609 1.849 ( 0.000 15.879 0.000) 15.879 2.040 ( 0.000 19.269 0.000) 19.269 2.260 ( 0.000 0.379 0.000) 0.379 2.531 ( 0.000 2.862 0.000) 2.862 2.615 ( 0.000 4.697 0.000) 4.697 2.694 ( 0.000 3.338 0.000) 3.338 2.829 ( 0.000 -2.655 0.000) 2.655 2.976 ( 0.000 -1.403 0.000) 1.403 3.171 ( 0.000 6.681 0.000) 6.681 3.181 ( 0.000 7.905 0.000) 7.905 3.235 ( 0.000 0.749 0.000) 0.749 3.343 ( 0.000 4.173 0.000) 4.173 3.470 ( 0.000 -2.416 0.000) 2.416 3.502 ( 0.000 -2.277 0.000) 2.277 3.645 ( 0.000 -4.924 0.000) 4.924 3.726 ( 0.000 -3.149 0.000) 3.149 3.768 ( 0.000 -4.185 0.000) 4.185 3.786 ( 0.000 -0.974 0.000) 0.974 3.838 ( 0.000 -1.097 0.000) 1.097 3.933 ( 0.000 6.442 0.000) 6.442 3.996 ( 0.000 7.844 0.000) 7.844 4.130 ( 0.000 12.983 0.000) 12.983 4.147 ( 0.000 5.230 0.000) 5.230 4.287 ( 0.000 -4.242 0.000) 4.242 4.421 ( 0.000 -1.028 0.000) 1.028 4.543 ( 0.000 6.566 0.000) 6.566 4.548 ( 0.000 5.507 0.000) 5.507 4.589 ( 0.000 10.163 0.000) 10.163 4.850 ( 0.000 -2.103 0.000) 2.103 4.957 ( 0.000 -1.566 0.000) 1.566 5.168 ( 0.000 -1.557 0.000) 1.557 5.198 ( 0.000 -2.298 0.000) 2.298 5.211 ( 0.000 -1.149 0.000) 1.149 5.274 ( 0.000 -3.655 0.000) 3.655 5.404 ( 0.000 -1.275 0.000) 1.275 5.414 ( 0.000 -2.429 0.000) 2.429 5.425 ( 0.000 -2.610 0.000) 2.610 5.595 ( 0.000 -6.284 0.000) 6.284 5.768 ( 0.000 -3.650 0.000) 3.650 5.835 ( 0.000 2.094 0.000) 2.094 10.360 ( 0.000 22.550 0.000) 22.550 11.133 ( 0.000 -15.820 0.000) 15.820 11.152 ( 0.000 -19.278 0.000) 19.278 11.222 ( 0.000 -3.633 0.000) 3.633 11.226 ( 0.000 -4.760 0.000) 4.760 11.771 ( 0.000 0.167 0.000) 0.167 12.268 ( 0.000 13.742 0.000) 13.742 12.331 ( 0.000 19.479 0.000) 19.479 12.849 ( 0.000 -5.916 0.000) 5.916 13.652 ( 0.000 2.454 0.000) 2.454 13.793 ( 0.000 2.329 0.000) 2.329 14.171 ( 0.000 -27.310 0.000) 27.310 ======================= Grid point 4 (4/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 11.513 15.406 0.000) 19.233 0.557 ( 15.372 11.027 0.000) 18.918 0.786 ( -9.471 9.608 0.000) 13.491 0.846 ( -10.377 21.665 0.000) 24.022 1.020 ( 14.624 30.919 0.000) 34.203 1.284 ( -8.132 3.210 0.000) 8.742 1.601 ( 2.365 -1.056 0.000) 2.589 1.677 ( -4.274 -1.521 0.000) 4.536 1.867 ( 2.091 16.260 0.000) 16.394 1.956 ( -6.162 18.688 0.000) 19.678 2.357 ( 9.229 -1.248 0.000) 9.313 2.527 ( -2.813 -0.226 0.000) 2.822 2.602 ( -0.886 5.415 0.000) 5.487 2.616 ( -4.432 4.827 0.000) 6.553 2.893 ( 5.532 -2.932 0.000) 6.261 3.002 ( -2.012 -2.708 0.000) 3.373 3.179 ( 1.177 2.264 0.000) 2.552 3.195 ( 0.772 7.416 0.000) 7.456 3.227 ( -0.436 0.630 0.000) 0.766 3.270 ( -4.596 5.447 0.000) 7.127 3.507 ( 0.588 -2.161 0.000) 2.239 3.509 ( 1.614 -2.612 0.000) 3.071 3.635 ( 1.492 -1.955 0.000) 2.459 3.698 ( -2.142 -3.571 0.000) 4.164 3.779 ( 0.596 -4.022 0.000) 4.066 3.791 ( -0.836 -1.866 0.000) 2.045 3.937 ( 6.954 -0.202 0.000) 6.957 3.942 ( 0.955 6.786 0.000) 6.853 3.973 ( -1.418 7.231 0.000) 7.368 4.068 ( -4.979 4.659 0.000) 6.819 4.204 ( 4.225 2.345 0.000) 4.832 4.277 ( -2.251 0.101 0.000) 2.253 4.517 ( 7.177 0.764 0.000) 7.217 4.550 ( 0.163 5.850 0.000) 5.852 4.556 ( 0.846 5.435 0.000) 5.500 4.656 ( 7.806 9.960 0.000) 12.654 4.697 ( -9.500 4.053 0.000) 10.328 4.866 ( -9.631 2.308 0.000) 9.904 5.183 ( 1.302 -2.133 0.000) 2.499 5.205 ( -0.216 -1.850 0.000) 1.862 5.224 ( 1.172 -1.122 0.000) 1.622 5.253 ( -1.470 -3.557 0.000) 3.849 5.387 ( -0.290 -1.942 0.000) 1.964 5.396 ( -0.689 -1.674 0.000) 1.810 5.513 ( 4.519 -2.082 0.000) 4.975 5.576 ( -1.826 -4.228 0.000) 4.605 5.732 ( -3.325 2.986 0.000) 4.469 5.741 ( -2.192 -2.925 0.000) 3.656 10.421 ( 6.628 26.452 0.000) 27.269 10.725 ( -26.833 33.989 0.000) 43.304 11.166 ( 1.281 -18.237 0.000) 18.282 11.200 ( -1.894 -13.186 0.000) 13.322 11.230 ( 0.828 -4.089 0.000) 4.172 11.263 ( -3.597 -4.314 0.000) 5.616 12.330 ( 0.383 18.306 0.000) 18.310 12.332 ( 0.047 19.239 0.000) 19.239 13.649 ( 11.842 -13.343 0.000) 17.840 13.754 ( -3.522 1.657 0.000) 3.892 13.774 ( 23.310 -30.006 0.000) 37.996 14.100 ( -7.645 -31.542 0.000) 32.455 ======================= Grid point 6 (5/56) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 23.573 0.000) 23.573 0.807 ( 0.000 21.837 0.000) 21.837 1.105 ( 0.000 13.603 0.000) 13.603 1.220 ( 0.000 -1.195 0.000) 1.195 1.505 ( 0.000 16.946 0.000) 16.946 1.558 ( 0.000 9.085 0.000) 9.085 1.668 ( 0.000 30.648 0.000) 30.648 1.794 ( 0.000 13.669 0.000) 13.669 2.188 ( 0.000 17.089 0.000) 17.089 2.285 ( 0.000 2.573 0.000) 2.573 2.396 ( 0.000 16.885 0.000) 16.885 2.582 ( 0.000 2.661 0.000) 2.661 2.727 ( 0.000 6.378 0.000) 6.378 2.786 ( 0.000 5.606 0.000) 5.606 2.790 ( 0.000 -1.157 0.000) 1.157 2.956 ( 0.000 -0.336 0.000) 0.336 3.234 ( 0.000 0.464 0.000) 0.464 3.249 ( 0.000 -0.523 0.000) 0.523 3.269 ( 0.000 2.760 0.000) 2.760 3.442 ( 0.000 -3.776 0.000) 3.776 3.535 ( 0.000 10.820 0.000) 10.820 3.561 ( 0.000 7.564 0.000) 7.564 3.601 ( 0.000 2.798 0.000) 2.798 3.689 ( 0.000 2.838 0.000) 2.838 3.698 ( 0.000 -2.570 0.000) 2.570 3.765 ( 0.000 -1.006 0.000) 1.006 3.809 ( 0.000 -2.088 0.000) 2.088 4.087 ( 0.000 8.750 0.000) 8.750 4.165 ( 0.000 8.910 0.000) 8.910 4.217 ( 0.000 -2.900 0.000) 2.900 4.276 ( 0.000 7.626 0.000) 7.626 4.317 ( 0.000 6.086 0.000) 6.086 4.416 ( 0.000 1.880 0.000) 1.880 4.647 ( 0.000 4.052 0.000) 4.052 4.674 ( 0.000 5.395 0.000) 5.395 4.798 ( 0.000 -1.642 0.000) 1.642 4.807 ( 0.000 9.679 0.000) 9.679 4.904 ( 0.000 -4.063 0.000) 4.063 5.071 ( 0.000 -9.205 0.000) 9.205 5.143 ( 0.000 -3.103 0.000) 3.103 5.183 ( 0.000 -5.416 0.000) 5.416 5.189 ( 0.000 -0.820 0.000) 0.820 5.366 ( 0.000 -1.714 0.000) 1.714 5.369 ( 0.000 -2.702 0.000) 2.702 5.392 ( 0.000 0.945 0.000) 0.945 5.503 ( 0.000 -1.694 0.000) 1.694 5.710 ( 0.000 -2.040 0.000) 2.040 5.882 ( 0.000 2.375 0.000) 2.375 10.762 ( 0.000 14.802 0.000) 14.802 10.782 ( 0.000 -17.744 0.000) 17.744 10.811 ( 0.000 -16.212 0.000) 16.212 11.099 ( 0.000 -8.093 0.000) 8.093 11.136 ( 0.000 -4.005 0.000) 4.005 11.766 ( 0.000 -0.817 0.000) 0.817 12.446 ( 0.000 -1.084 0.000) 1.084 12.711 ( 0.000 18.443 0.000) 18.443 12.786 ( 0.000 4.617 0.000) 4.617 13.553 ( 0.000 -32.832 0.000) 32.832 13.713 ( 0.000 3.560 0.000) 3.560 13.859 ( 0.000 4.195 0.000) 4.195 ======================= Grid point 7 (6/56) ======================= q-point: ( 0.33 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 7.437 17.064 0.000) 18.614 0.880 ( 5.943 18.925 0.000) 19.836 1.040 ( -5.920 15.513 0.000) 16.604 1.047 ( -11.643 7.507 0.000) 13.853 1.562 ( 1.630 7.433 0.000) 7.610 1.562 ( 0.427 4.474 0.000) 4.494 1.742 ( 5.068 32.209 0.000) 32.605 1.792 ( -0.188 21.904 0.000) 21.905 2.206 ( 2.804 16.407 0.000) 16.645 2.319 ( -6.592 17.907 0.000) 19.082 2.363 ( 7.038 2.302 0.000) 7.405 2.523 ( -6.420 0.731 0.000) 6.461 2.727 ( 0.136 7.021 0.000) 7.022 2.745 ( -2.007 7.490 0.000) 7.754 2.851 ( 5.782 -1.471 0.000) 5.966 2.959 ( -1.985 -1.775 0.000) 2.663 3.180 ( -2.282 0.204 0.000) 2.291 3.205 ( -3.012 0.169 0.000) 3.017 3.317 ( 3.410 0.478 0.000) 3.444 3.394 ( -3.701 -0.901 0.000) 3.809 3.552 ( 0.874 10.109 0.000) 10.147 3.561 ( -0.113 6.785 0.000) 6.786 3.624 ( 2.018 1.810 0.000) 2.711 3.653 ( -0.926 -1.002 0.000) 1.364 3.727 ( 1.952 -0.490 0.000) 2.012 3.766 ( -1.675 -0.341 0.000) 1.709 3.919 ( 8.367 -0.369 0.000) 8.375 4.082 ( -5.663 0.971 0.000) 5.746 4.108 ( -0.742 7.558 0.000) 7.594 4.140 ( -1.927 9.154 0.000) 9.355 4.308 ( 2.598 6.831 0.000) 7.308 4.364 ( -2.147 6.559 0.000) 6.901 4.503 ( 10.245 -0.942 0.000) 10.288 4.679 ( 1.911 5.553 0.000) 5.873 4.681 ( -0.508 4.165 0.000) 4.196 4.718 ( -7.073 2.451 0.000) 7.485 4.803 ( 0.317 4.119 0.000) 4.131 4.847 ( -3.630 -3.865 0.000) 5.303 5.098 ( 2.372 -7.304 0.000) 7.679 5.144 ( -0.339 -6.099 0.000) 6.108 5.160 ( -1.201 -3.175 0.000) 3.394 5.176 ( -1.129 -2.315 0.000) 2.575 5.350 ( 0.240 -1.075 0.000) 1.101 5.368 ( -1.465 -0.406 0.000) 1.520 5.461 ( 5.220 -2.792 0.000) 5.920 5.524 ( 0.023 -1.152 0.000) 1.153 5.715 ( 1.665 0.670 0.000) 1.795 5.805 ( -5.866 3.857 0.000) 7.020 10.769 ( 1.045 -9.749 0.000) 9.805 10.796 ( -1.288 -15.123 0.000) 15.178 10.881 ( 8.805 4.803 0.000) 10.029 11.059 ( -4.935 -5.382 0.000) 7.302 11.161 ( 2.972 -1.434 0.000) 3.299 11.362 ( -20.005 10.322 0.000) 22.511 12.680 ( 3.903 16.453 0.000) 16.909 12.708 ( -0.397 18.406 0.000) 18.410 13.023 ( 23.195 -27.851 0.000) 36.245 13.418 ( -13.092 -33.139 0.000) 35.631 13.754 ( 3.507 3.430 0.000) 4.906 13.828 ( -2.933 3.521 0.000) 4.583 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 23.361 0.000) 23.361 1.205 ( 0.000 17.906 0.000) 17.906 1.316 ( 0.000 11.050 0.000) 11.050 1.381 ( 0.000 14.026 0.000) 14.026 1.602 ( 0.000 1.793 0.000) 1.793 1.645 ( 0.000 3.948 0.000) 3.948 2.173 ( 0.000 17.591 0.000) 17.591 2.243 ( 0.000 13.328 0.000) 13.328 2.457 ( 0.000 22.795 0.000) 22.795 2.457 ( 0.000 9.984 0.000) 9.984 2.639 ( 0.000 2.571 0.000) 2.571 2.662 ( 0.000 9.129 0.000) 9.129 2.792 ( 0.000 2.159 0.000) 2.159 2.852 ( 0.000 6.546 0.000) 6.546 2.914 ( 0.000 8.318 0.000) 8.318 2.970 ( 0.000 1.528 0.000) 1.528 3.237 ( 0.000 0.686 0.000) 0.686 3.243 ( 0.000 0.781 0.000) 0.781 3.332 ( 0.000 3.316 0.000) 3.316 3.362 ( 0.000 -4.298 0.000) 4.298 3.551 ( 0.000 -3.295 0.000) 3.295 3.565 ( 0.000 -0.511 0.000) 0.511 3.673 ( 0.000 -0.214 0.000) 0.214 3.743 ( 0.000 -2.929 0.000) 2.929 3.764 ( 0.000 -0.574 0.000) 0.574 3.804 ( 0.000 9.299 0.000) 9.299 3.973 ( 0.000 19.307 0.000) 19.307 4.145 ( 0.000 -2.337 0.000) 2.337 4.283 ( 0.000 8.983 0.000) 8.983 4.314 ( 0.000 5.675 0.000) 5.675 4.390 ( 0.000 3.997 0.000) 3.997 4.429 ( 0.000 7.871 0.000) 7.871 4.508 ( 0.000 5.522 0.000) 5.522 4.647 ( 0.000 -4.748 0.000) 4.748 4.706 ( 0.000 2.283 0.000) 2.283 4.801 ( 0.000 -6.343 0.000) 6.343 4.844 ( 0.000 -12.474 0.000) 12.474 4.882 ( 0.000 6.951 0.000) 6.951 4.917 ( 0.000 2.672 0.000) 2.672 5.075 ( 0.000 -5.391 0.000) 5.391 5.086 ( 0.000 -2.365 0.000) 2.365 5.188 ( 0.000 0.554 0.000) 0.554 5.335 ( 0.000 -0.691 0.000) 0.691 5.375 ( 0.000 2.957 0.000) 2.957 5.460 ( 0.000 5.631 0.000) 5.631 5.507 ( 0.000 0.839 0.000) 0.839 5.699 ( 0.000 0.915 0.000) 0.915 5.919 ( 0.000 1.282 0.000) 1.282 10.484 ( 0.000 -12.789 0.000) 12.789 10.530 ( 0.000 -12.432 0.000) 12.432 10.834 ( 0.000 -5.808 0.000) 5.808 10.922 ( 0.000 -10.010 0.000) 10.010 11.146 ( 0.000 4.436 0.000) 4.436 11.738 ( 0.000 -2.043 0.000) 2.043 12.269 ( 0.000 -12.772 0.000) 12.772 12.869 ( 0.000 -17.980 0.000) 17.980 12.991 ( 0.000 12.642 0.000) 12.642 13.134 ( 0.000 6.094 0.000) 6.094 13.777 ( 0.000 2.685 0.000) 2.685 13.940 ( 0.000 3.711 0.000) 3.711 ======================= Grid point 10 (8/56) ======================= q-point: ( 0.33 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.088 20.773 0.000) 20.773 1.209 ( -0.898 15.473 0.000) 15.499 1.300 ( 0.794 16.948 0.000) 16.966 1.351 ( -2.655 15.600 0.000) 15.824 1.599 ( 0.256 1.932 0.000) 1.949 1.623 ( -1.722 2.673 0.000) 3.180 2.243 ( 5.630 18.182 0.000) 19.034 2.334 ( 2.899 20.057 0.000) 20.265 2.387 ( 1.230 6.150 0.000) 6.271 2.551 ( 5.153 16.960 0.000) 17.726 2.552 ( -7.700 2.921 0.000) 8.236 2.644 ( -2.873 13.741 0.000) 14.038 2.835 ( 4.260 0.377 0.000) 4.276 2.863 ( 1.103 6.713 0.000) 6.803 2.897 ( -1.456 8.243 0.000) 8.371 2.937 ( -3.706 -0.089 0.000) 3.707 3.206 ( -1.100 2.725 0.000) 2.938 3.230 ( -2.226 2.465 0.000) 3.321 3.301 ( 0.016 -0.502 0.000) 0.502 3.335 ( -2.122 -3.563 0.000) 4.147 3.587 ( 2.763 -2.749 0.000) 3.898 3.601 ( 2.871 -0.640 0.000) 2.941 3.647 ( -1.793 -0.225 0.000) 1.807 3.691 ( -4.372 -0.534 0.000) 4.405 3.798 ( 2.922 1.082 0.000) 3.116 3.828 ( 0.543 5.776 0.000) 5.802 4.034 ( 4.186 13.861 0.000) 14.480 4.110 ( -2.971 4.360 0.000) 5.276 4.281 ( 0.495 8.416 0.000) 8.431 4.301 ( -1.068 6.623 0.000) 6.708 4.439 ( 0.918 6.387 0.000) 6.452 4.453 ( 1.087 2.072 0.000) 2.340 4.530 ( 5.587 4.348 0.000) 7.080 4.651 ( -1.387 -3.695 0.000) 3.947 4.742 ( -3.538 -5.238 0.000) 6.321 4.743 ( 1.751 -0.809 0.000) 1.929 4.784 ( -2.076 -3.792 0.000) 4.323 4.839 ( -3.659 5.085 0.000) 6.265 4.976 ( 3.429 -2.916 0.000) 4.501 5.036 ( -2.537 -3.952 0.000) 4.697 5.108 ( 2.010 -2.023 0.000) 2.852 5.159 ( -2.464 0.249 0.000) 2.477 5.371 ( 1.122 3.319 0.000) 3.504 5.407 ( -2.675 4.470 0.000) 5.210 5.419 ( 4.856 -1.199 0.000) 5.001 5.504 ( -2.348 -1.024 0.000) 2.562 5.757 ( 5.058 2.846 0.000) 5.804 5.866 ( -4.634 2.301 0.000) 5.174 10.495 ( 0.949 -12.683 0.000) 12.718 10.518 ( -1.049 -12.506 0.000) 12.550 10.863 ( 2.298 -7.583 0.000) 7.924 10.905 ( -1.512 -9.492 0.000) 9.611 11.231 ( 8.480 5.349 0.000) 10.026 11.491 ( -15.720 3.189 0.000) 16.041 12.537 ( 17.259 -20.424 0.000) 26.740 12.806 ( -7.370 -23.737 0.000) 24.855 13.004 ( 1.466 14.192 0.000) 14.268 13.068 ( -4.705 12.916 0.000) 13.746 13.820 ( 3.704 2.888 0.000) 4.697 13.901 ( -3.474 3.400 0.000) 4.861 ======================= Grid point 12 (9/56) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 0.000 14.526 0.000) 14.526 1.583 ( 0.000 13.312 0.000) 13.312 1.585 ( 0.000 11.074 0.000) 11.074 1.636 ( 0.000 1.584 0.000) 1.584 1.661 ( 0.000 19.246 0.000) 19.246 1.718 ( 0.000 3.374 0.000) 3.374 2.372 ( 0.000 4.967 0.000) 4.967 2.414 ( 0.000 8.283 0.000) 8.283 2.596 ( 0.000 5.650 0.000) 5.650 2.652 ( 0.000 -1.111 0.000) 1.111 2.740 ( 0.000 1.762 0.000) 1.762 2.842 ( 0.000 8.856 0.000) 8.856 2.873 ( 0.000 3.710 0.000) 3.710 2.978 ( 0.000 -1.518 0.000) 1.518 3.022 ( 0.000 9.996 0.000) 9.996 3.083 ( 0.000 6.743 0.000) 6.743 3.289 ( 0.000 4.789 0.000) 4.789 3.293 ( 0.000 4.254 0.000) 4.254 3.301 ( 0.000 0.273 0.000) 0.273 3.398 ( 0.000 3.843 0.000) 3.843 3.483 ( 0.000 -3.387 0.000) 3.387 3.561 ( 0.000 -0.077 0.000) 0.077 3.658 ( 0.000 -4.890 0.000) 4.890 3.667 ( 0.000 -1.143 0.000) 1.143 3.808 ( 0.000 5.402 0.000) 5.402 3.912 ( 0.000 2.576 0.000) 2.576 4.102 ( 0.000 -1.945 0.000) 1.945 4.307 ( 0.000 11.887 0.000) 11.887 4.367 ( 0.000 1.521 0.000) 1.521 4.447 ( 0.000 7.225 0.000) 7.225 4.496 ( 0.000 6.043 0.000) 6.043 4.571 ( 0.000 6.547 0.000) 6.547 4.583 ( 0.000 1.785 0.000) 1.785 4.585 ( 0.000 -0.719 0.000) 0.719 4.630 ( 0.000 -7.368 0.000) 7.368 4.675 ( 0.000 -6.178 0.000) 6.178 4.769 ( 0.000 3.846 0.000) 3.846 4.981 ( 0.000 4.980 0.000) 4.980 4.984 ( 0.000 -3.826 0.000) 3.826 5.000 ( 0.000 4.948 0.000) 4.948 5.074 ( 0.000 1.723 0.000) 1.723 5.207 ( 0.000 1.561 0.000) 1.561 5.336 ( 0.000 0.500 0.000) 0.500 5.469 ( 0.000 6.044 0.000) 6.044 5.512 ( 0.000 -0.455 0.000) 0.455 5.573 ( 0.000 5.310 0.000) 5.310 5.733 ( 0.000 1.984 0.000) 1.984 5.927 ( 0.000 -0.502 0.000) 0.502 10.288 ( 0.000 -7.486 0.000) 7.486 10.336 ( 0.000 -7.422 0.000) 7.422 10.664 ( 0.000 -10.155 0.000) 10.155 10.720 ( 0.000 -10.590 0.000) 10.590 11.234 ( 0.000 4.576 0.000) 4.576 11.693 ( 0.000 -2.405 0.000) 2.405 12.023 ( 0.000 -11.834 0.000) 11.834 12.435 ( 0.000 -21.269 0.000) 21.269 13.224 ( 0.000 11.066 0.000) 11.066 13.372 ( 0.000 12.716 0.000) 12.716 13.807 ( 0.000 0.261 0.000) 0.261 13.989 ( 0.000 1.078 0.000) 1.078 ======================= Grid point 13 (10/56) ======================= q-point: ( 0.33 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 1.981 15.994 0.000) 16.116 1.578 ( -2.087 15.804 0.000) 15.941 1.596 ( 1.040 12.617 0.000) 12.659 1.613 ( -1.015 10.577 0.000) 10.626 1.649 ( 0.163 6.033 0.000) 6.036 1.684 ( -2.604 3.548 0.000) 4.401 2.453 ( 6.479 4.132 0.000) 7.684 2.475 ( 4.824 7.695 0.000) 9.082 2.573 ( -2.601 6.354 0.000) 6.866 2.594 ( -5.099 1.136 0.000) 5.224 2.764 ( 2.059 0.913 0.000) 2.252 2.813 ( -2.394 3.781 0.000) 4.475 2.909 ( 2.697 3.824 0.000) 4.680 2.956 ( -1.754 2.511 0.000) 3.063 3.027 ( 0.450 7.344 0.000) 7.358 3.054 ( -2.126 6.122 0.000) 6.480 3.292 ( 0.795 6.127 0.000) 6.179 3.294 ( 0.087 4.129 0.000) 4.130 3.300 ( 0.110 1.964 0.000) 1.967 3.348 ( -3.630 5.758 0.000) 6.807 3.527 ( 3.449 -3.060 0.000) 4.611 3.572 ( 0.199 -1.649 0.000) 1.661 3.639 ( -1.612 -1.348 0.000) 2.101 3.647 ( -1.273 -3.396 0.000) 3.626 3.824 ( 1.967 3.482 0.000) 3.999 3.878 ( -2.663 1.493 0.000) 3.054 4.187 ( 6.347 1.056 0.000) 6.434 4.300 ( -3.353 9.409 0.000) 9.989 4.364 ( 1.891 1.001 0.000) 2.139 4.417 ( -2.376 5.601 0.000) 6.084 4.529 ( 2.192 5.860 0.000) 6.256 4.562 ( -0.909 6.269 0.000) 6.335 4.581 ( -0.035 -0.564 0.000) 0.565 4.584 ( -0.181 -1.534 0.000) 1.544 4.633 ( 0.482 -3.628 0.000) 3.659 4.656 ( -1.516 -3.787 0.000) 4.080 4.807 ( 3.459 2.859 0.000) 4.488 4.897 ( -4.789 0.980 0.000) 4.889 4.993 ( 1.120 4.339 0.000) 4.481 5.028 ( -2.182 3.697 0.000) 4.293 5.093 ( 4.296 0.437 0.000) 4.318 5.174 ( -3.073 1.336 0.000) 3.351 5.397 ( 4.619 -0.341 0.000) 4.632 5.478 ( 0.966 6.092 0.000) 6.168 5.484 ( -2.920 -0.974 0.000) 3.078 5.517 ( -3.189 5.951 0.000) 6.752 5.802 ( 4.812 1.509 0.000) 5.043 5.891 ( -3.336 0.181 0.000) 3.341 10.299 ( 0.997 -7.493 0.000) 7.559 10.323 ( -1.134 -7.460 0.000) 7.546 10.681 ( 1.380 -10.312 0.000) 10.404 10.709 ( -1.032 -10.503 0.000) 10.554 11.314 ( 7.464 3.675 0.000) 8.320 11.520 ( -11.537 0.614 0.000) 11.553 12.187 ( 10.651 -15.739 0.000) 19.004 12.370 ( -6.303 -20.009 0.000) 20.978 13.257 ( 3.030 11.780 0.000) 12.164 13.331 ( -3.494 12.613 0.000) 13.088 13.854 ( 4.073 0.446 0.000) 4.097 13.945 ( -3.911 0.857 0.000) 4.004 ======================= Grid point 15 (11/56) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 0.000 0.597 0.000) 0.597 1.689 ( 0.000 1.490 0.000) 1.490 1.713 ( 0.000 5.186 0.000) 5.186 1.764 ( 0.000 1.161 0.000) 1.161 1.843 ( 0.000 14.973 0.000) 14.973 2.047 ( 0.000 19.008 0.000) 19.008 2.466 ( 0.000 4.635 0.000) 4.635 2.490 ( 0.000 -2.119 0.000) 2.119 2.646 ( 0.000 2.743 0.000) 2.743 2.702 ( 0.000 4.783 0.000) 4.783 2.791 ( 0.000 3.284 0.000) 3.284 2.897 ( 0.000 -2.062 0.000) 2.062 2.914 ( 0.000 1.321 0.000) 1.321 2.928 ( 0.000 -2.422 0.000) 2.422 3.038 ( 0.000 -3.942 0.000) 3.942 3.133 ( 0.000 -0.942 0.000) 0.942 3.384 ( 0.000 4.519 0.000) 4.519 3.389 ( 0.000 3.705 0.000) 3.705 3.389 ( 0.000 3.729 0.000) 3.729 3.432 ( 0.000 -0.832 0.000) 0.832 3.471 ( 0.000 2.848 0.000) 2.848 3.556 ( 0.000 -0.499 0.000) 0.499 3.576 ( 0.000 -3.095 0.000) 3.095 3.619 ( 0.000 -3.385 0.000) 3.385 3.944 ( 0.000 1.432 0.000) 1.432 3.987 ( 0.000 11.737 0.000) 11.737 4.065 ( 0.000 -2.054 0.000) 2.054 4.310 ( 0.000 -2.562 0.000) 2.562 4.482 ( 0.000 2.522 0.000) 2.522 4.510 ( 0.000 -0.179 0.000) 0.179 4.566 ( 0.000 -4.472 0.000) 4.472 4.578 ( 0.000 -0.292 0.000) 0.292 4.602 ( 0.000 3.191 0.000) 3.191 4.604 ( 0.000 3.451 0.000) 3.451 4.629 ( 0.000 4.601 0.000) 4.601 4.681 ( 0.000 4.109 0.000) 4.109 4.879 ( 0.000 7.274 0.000) 7.274 4.938 ( 0.000 -0.544 0.000) 0.544 5.051 ( 0.000 0.563 0.000) 0.563 5.086 ( 0.000 4.219 0.000) 4.219 5.168 ( 0.000 6.746 0.000) 6.746 5.257 ( 0.000 3.973 0.000) 3.973 5.345 ( 0.000 0.194 0.000) 0.194 5.489 ( 0.000 -1.857 0.000) 1.857 5.591 ( 0.000 6.377 0.000) 6.377 5.657 ( 0.000 3.445 0.000) 3.445 5.759 ( 0.000 0.490 0.000) 0.490 5.897 ( 0.000 -2.655 0.000) 2.655 10.194 ( 0.000 -2.204 0.000) 2.204 10.244 ( 0.000 -2.066 0.000) 2.066 10.467 ( 0.000 -9.769 0.000) 9.769 10.521 ( 0.000 -9.678 0.000) 9.678 11.342 ( 0.000 6.945 0.000) 6.945 11.654 ( 0.000 -1.381 0.000) 1.381 11.825 ( 0.000 -8.389 0.000) 8.389 12.063 ( 0.000 -17.354 0.000) 17.354 13.419 ( 0.000 9.156 0.000) 9.156 13.597 ( 0.000 10.417 0.000) 10.417 13.783 ( 0.000 -2.704 0.000) 2.704 13.978 ( 0.000 -2.204 0.000) 2.204 ======================= Grid point 16 (12/56) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 1.239 1.194 0.000) 1.721 1.700 ( -1.365 3.033 0.000) 3.326 1.710 ( 1.525 1.933 0.000) 2.462 1.742 ( -1.522 2.252 0.000) 2.718 1.885 ( 3.813 16.304 0.000) 16.744 1.983 ( -5.005 18.247 0.000) 18.921 2.529 ( 4.496 3.048 0.000) 5.432 2.542 ( 4.050 -2.952 0.000) 5.012 2.628 ( -1.570 4.767 0.000) 5.019 2.666 ( -3.684 2.913 0.000) 4.696 2.805 ( 1.190 3.766 0.000) 3.950 2.840 ( -2.582 2.150 0.000) 3.360 2.924 ( 1.025 -1.177 0.000) 1.561 2.946 ( -0.415 -4.158 0.000) 4.179 3.046 ( 1.292 -1.907 0.000) 2.303 3.096 ( -2.967 -0.831 0.000) 3.081 3.381 ( 0.062 3.688 0.000) 3.689 3.384 ( -0.085 4.304 0.000) 4.305 3.411 ( 1.541 4.151 0.000) 4.428 3.450 ( -1.811 3.227 0.000) 3.701 3.478 ( 3.663 -1.812 0.000) 4.087 3.545 ( -1.790 -1.395 0.000) 2.269 3.579 ( 0.230 -3.063 0.000) 3.071 3.592 ( -1.513 -3.013 0.000) 3.372 3.934 ( 0.153 4.303 0.000) 4.305 3.960 ( -1.952 9.393 0.000) 9.593 4.160 ( 7.214 -2.817 0.000) 7.745 4.291 ( -3.697 -3.555 0.000) 5.129 4.443 ( -0.784 2.529 0.000) 2.647 4.474 ( -2.538 1.128 0.000) 2.777 4.585 ( 0.840 -3.185 0.000) 3.294 4.589 ( 0.401 -1.975 0.000) 2.015 4.601 ( 0.472 3.438 0.000) 3.471 4.617 ( -0.923 3.979 0.000) 4.085 4.635 ( 1.984 3.722 0.000) 4.217 4.670 ( -1.174 3.924 0.000) 4.096 4.889 ( 0.965 5.712 0.000) 5.792 4.917 ( -1.554 2.046 0.000) 2.569 5.089 ( 1.688 0.163 0.000) 1.696 5.091 ( 0.470 3.575 0.000) 3.606 5.165 ( 1.228 7.418 0.000) 7.518 5.224 ( -2.991 4.492 0.000) 5.397 5.389 ( 3.463 -0.713 0.000) 3.536 5.459 ( -2.810 -1.704 0.000) 3.287 5.598 ( 0.695 6.074 0.000) 6.113 5.623 ( -1.869 4.897 0.000) 5.242 5.810 ( 3.471 -0.704 0.000) 3.541 5.872 ( -2.275 -2.088 0.000) 3.088 10.205 ( 1.029 -2.153 0.000) 2.387 10.230 ( -1.181 -2.084 0.000) 2.396 10.483 ( 1.316 -9.796 0.000) 9.884 10.510 ( -1.033 -9.740 0.000) 9.795 11.398 ( 5.234 5.527 0.000) 7.612 11.539 ( -7.684 1.788 0.000) 7.890 11.921 ( 6.021 -11.799 0.000) 13.247 12.025 ( -3.636 -15.844 0.000) 16.256 13.463 ( 3.860 9.561 0.000) 10.311 13.552 ( -3.939 10.187 0.000) 10.922 13.833 ( 4.338 -2.595 0.000) 5.055 13.930 ( -4.212 -2.343 0.000) 4.820 ======================= Grid point 18 (13/56) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.000 0.538 0.000) 0.538 1.684 ( 0.000 -1.140 0.000) 1.140 1.757 ( 0.000 0.690 0.000) 0.690 1.767 ( 0.000 -0.451 0.000) 0.451 2.128 ( 0.000 13.774 0.000) 13.774 2.361 ( 0.000 -9.892 0.000) 9.892 2.378 ( 0.000 14.384 0.000) 14.384 2.529 ( 0.000 0.152 0.000) 0.152 2.733 ( 0.000 -1.136 0.000) 1.136 2.735 ( 0.000 4.972 0.000) 4.972 2.776 ( 0.000 -7.352 0.000) 7.352 2.810 ( 0.000 -2.061 0.000) 2.061 2.936 ( 0.000 2.973 0.000) 2.973 2.975 ( 0.000 5.175 0.000) 5.175 2.989 ( 0.000 -2.001 0.000) 2.001 3.075 ( 0.000 -4.527 0.000) 4.527 3.391 ( 0.000 -0.282 0.000) 0.282 3.402 ( 0.000 -0.929 0.000) 0.929 3.457 ( 0.000 2.870 0.000) 2.870 3.487 ( 0.000 3.310 0.000) 3.310 3.492 ( 0.000 -0.586 0.000) 0.586 3.535 ( 0.000 -1.797 0.000) 1.797 3.547 ( 0.000 -0.093 0.000) 0.093 3.563 ( 0.000 -1.904 0.000) 1.904 3.979 ( 0.000 2.119 0.000) 2.119 4.022 ( 0.000 -2.283 0.000) 2.283 4.181 ( 0.000 7.013 0.000) 7.013 4.264 ( 0.000 -2.535 0.000) 2.535 4.494 ( 0.000 -0.088 0.000) 0.088 4.505 ( 0.000 -1.659 0.000) 1.659 4.520 ( 0.000 1.263 0.000) 1.263 4.551 ( 0.000 -1.722 0.000) 1.722 4.653 ( 0.000 1.439 0.000) 1.439 4.655 ( 0.000 1.317 0.000) 1.317 4.704 ( 0.000 2.546 0.000) 2.546 4.725 ( 0.000 0.428 0.000) 0.428 4.968 ( 0.000 3.244 0.000) 3.244 5.022 ( 0.000 6.581 0.000) 6.581 5.032 ( 0.000 -2.529 0.000) 2.529 5.108 ( 0.000 -1.882 0.000) 1.882 5.282 ( 0.000 4.376 0.000) 4.376 5.335 ( 0.000 -1.357 0.000) 1.357 5.353 ( 0.000 5.135 0.000) 5.135 5.438 ( 0.000 -3.496 0.000) 3.496 5.713 ( 0.000 2.384 0.000) 2.384 5.714 ( 0.000 6.211 0.000) 6.211 5.750 ( 0.000 -1.321 0.000) 1.321 5.824 ( 0.000 -4.853 0.000) 4.853 10.201 ( 0.000 2.877 0.000) 2.877 10.255 ( 0.000 3.025 0.000) 3.025 10.300 ( 0.000 -7.125 0.000) 7.125 10.355 ( 0.000 -7.118 0.000) 7.118 11.513 ( 0.000 10.769 0.000) 10.769 11.648 ( 0.000 1.038 0.000) 1.038 11.701 ( 0.000 -4.487 0.000) 4.487 11.757 ( 0.000 -14.265 0.000) 14.265 13.580 ( 0.000 7.405 0.000) 7.405 13.704 ( 0.000 -5.354 0.000) 5.354 13.775 ( 0.000 7.990 0.000) 7.990 13.905 ( 0.000 -5.292 0.000) 5.292 ======================= Grid point 19 (14/56) ======================= q-point: ( 0.33 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 1.836 0.903 0.000) 2.045 1.708 ( 1.955 -1.228 0.000) 2.309 1.731 ( -2.144 0.916 0.000) 2.332 1.748 ( -1.673 -0.812 0.000) 1.859 2.184 ( 4.902 13.951 0.000) 14.788 2.302 ( -5.790 14.210 0.000) 15.344 2.414 ( 4.606 -9.541 0.000) 10.595 2.510 ( -3.383 -6.350 0.000) 7.195 2.715 ( 0.595 4.033 0.000) 4.077 2.733 ( -0.461 5.363 0.000) 5.382 2.823 ( 1.082 -3.349 0.000) 3.520 2.825 ( 1.890 -6.772 0.000) 7.031 2.924 ( -0.149 5.074 0.000) 5.077 2.952 ( -1.955 5.035 0.000) 5.401 3.003 ( 1.430 -2.933 0.000) 3.263 3.047 ( -2.356 -3.984 0.000) 4.628 3.410 ( 1.724 0.548 0.000) 1.809 3.431 ( 2.417 -1.449 0.000) 2.818 3.446 ( -1.228 2.202 0.000) 2.521 3.476 ( -1.526 -0.485 0.000) 1.602 3.491 ( 0.585 2.729 0.000) 2.791 3.522 ( -2.177 -0.041 0.000) 2.177 3.535 ( 0.113 -1.858 0.000) 1.861 3.544 ( -0.902 -1.788 0.000) 2.003 4.021 ( 4.045 4.252 0.000) 5.869 4.097 ( 5.967 -3.567 0.000) 6.952 4.121 ( -4.795 6.469 0.000) 8.052 4.218 ( -4.700 -4.070 0.000) 6.218 4.483 ( 0.376 2.208 0.000) 2.240 4.505 ( -1.257 2.007 0.000) 2.368 4.530 ( 1.127 -2.554 0.000) 2.792 4.546 ( -0.492 -2.234 0.000) 2.287 4.659 ( 0.865 2.061 0.000) 2.235 4.675 ( 1.508 0.534 0.000) 1.600 4.685 ( -1.407 2.495 0.000) 2.864 4.708 ( -1.477 0.173 0.000) 1.487 4.985 ( 1.334 4.519 0.000) 4.711 5.011 ( -1.005 6.092 0.000) 6.174 5.063 ( 2.235 -2.877 0.000) 3.644 5.098 ( -1.040 -2.441 0.000) 2.653 5.293 ( 1.283 5.143 0.000) 5.301 5.331 ( -1.903 5.309 0.000) 5.639 5.362 ( 2.277 -2.217 0.000) 3.178 5.413 ( -2.198 -3.173 0.000) 3.860 5.709 ( -0.018 3.994 0.000) 3.994 5.712 ( -0.182 5.649 0.000) 5.652 5.776 ( 1.867 -2.740 0.000) 3.316 5.810 ( -1.259 -4.272 0.000) 4.454 10.214 ( 1.146 2.982 0.000) 3.195 10.241 ( -1.199 3.058 0.000) 3.285 10.315 ( 1.273 -7.207 0.000) 7.319 10.342 ( -1.141 -7.204 0.000) 7.293 11.539 ( 2.374 9.081 0.000) 9.386 11.601 ( -3.274 4.781 0.000) 5.795 11.727 ( 1.454 -8.260 0.000) 8.387 11.749 ( -0.713 -12.581 0.000) 12.601 13.629 ( 4.319 7.582 0.000) 8.726 13.727 ( -4.274 7.874 0.000) 8.960 13.755 ( 4.448 -5.354 0.000) 6.961 13.855 ( -4.356 -5.323 0.000) 6.878 ======================= Grid point 39 (15/56) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 0.000 17.674) 17.674 0.410 ( 0.000 0.000 19.997) 19.997 0.660 ( 0.000 0.000 9.400) 9.400 0.888 ( 0.000 0.000 42.566) 42.566 1.104 ( 0.000 0.000 23.693) 23.693 1.237 ( 0.000 0.000 -14.558) 14.558 1.650 ( 0.000 0.000 -2.286) 2.286 1.690 ( 0.000 0.000 -2.659) 2.659 1.762 ( 0.000 0.000 1.101) 1.101 1.946 ( 0.000 0.000 10.608) 10.608 2.281 ( 0.000 0.000 4.650) 4.650 2.474 ( 0.000 0.000 -1.968) 1.968 2.522 ( 0.000 0.000 -3.374) 3.374 2.675 ( 0.000 0.000 1.181) 1.181 2.763 ( 0.000 0.000 -13.996) 13.996 2.919 ( 0.000 0.000 -10.153) 10.153 3.066 ( 0.000 0.000 -1.078) 1.078 3.070 ( 0.000 0.000 -0.490) 0.490 3.246 ( 0.000 0.000 0.668) 0.668 3.266 ( 0.000 0.000 -1.428) 1.428 3.454 ( 0.000 0.000 -7.971) 7.971 3.533 ( 0.000 0.000 -6.718) 6.718 3.665 ( 0.000 0.000 -1.744) 1.744 3.751 ( 0.000 0.000 -1.142) 1.142 3.825 ( 0.000 0.000 0.360) 0.360 3.853 ( 0.000 0.000 1.457) 1.457 3.855 ( 0.000 0.000 0.012) 0.012 3.860 ( 0.000 0.000 0.152) 0.152 3.867 ( 0.000 0.000 0.217) 0.217 3.901 ( 0.000 0.000 -0.131) 0.131 4.030 ( 0.000 0.000 4.601) 4.601 4.304 ( 0.000 0.000 -4.400) 4.400 4.410 ( 0.000 0.000 -0.263) 0.263 4.431 ( 0.000 0.000 -0.421) 0.421 4.473 ( 0.000 0.000 -1.098) 1.098 4.480 ( 0.000 0.000 -1.064) 1.064 4.531 ( 0.000 0.000 -2.557) 2.557 4.938 ( 0.000 0.000 3.173) 3.173 5.027 ( 0.000 0.000 -12.562) 12.562 5.101 ( 0.000 0.000 7.367) 7.367 5.132 ( 0.000 0.000 -6.399) 6.399 5.222 ( 0.000 0.000 -5.523) 5.523 5.339 ( 0.000 0.000 -1.818) 1.818 5.423 ( 0.000 0.000 0.700) 0.700 5.546 ( 0.000 0.000 5.497) 5.497 5.639 ( 0.000 0.000 -2.038) 2.038 5.984 ( 0.000 0.000 11.876) 11.876 6.429 ( 0.000 0.000 -0.409) 0.409 10.088 ( 0.000 0.000 0.725) 0.725 10.102 ( 0.000 0.000 0.595) 0.595 11.207 ( 0.000 0.000 -0.410) 0.410 11.276 ( 0.000 0.000 0.152) 0.152 11.585 ( 0.000 0.000 17.742) 17.742 12.079 ( 0.000 0.000 -0.222) 0.222 12.090 ( 0.000 0.000 -0.351) 0.351 12.742 ( 0.000 0.000 -6.971) 6.971 12.932 ( 0.000 0.000 1.972) 1.972 13.617 ( 0.000 0.000 -2.033) 2.033 13.803 ( 0.000 0.000 2.883) 2.883 14.279 ( 0.000 0.000 -15.749) 15.749 ======================= Grid point 40 (16/56) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 6.105 0.000 15.858) 16.993 0.608 ( -4.811 0.000 11.020) 12.024 0.638 ( 17.450 0.000 9.350) 19.797 0.948 ( -12.429 0.000 13.860) 18.617 1.033 ( 12.134 0.000 28.833) 31.282 1.227 ( -3.533 0.000 1.449) 3.819 1.658 ( 0.803 0.000 -2.335) 2.469 1.678 ( -0.966 0.000 -2.516) 2.695 1.747 ( 0.333 0.000 4.926) 4.937 1.852 ( -8.418 0.000 13.807) 16.171 2.380 ( 9.717 0.000 0.804) 9.750 2.487 ( 1.118 0.000 -2.362) 2.613 2.511 ( -1.009 0.000 -3.061) 3.223 2.587 ( -7.512 0.000 0.184) 7.515 2.810 ( 3.982 0.000 -13.788) 14.351 2.915 ( -3.532 0.000 -14.144) 14.578 3.067 ( 0.083 0.000 -0.928) 0.932 3.069 ( -0.072 0.000 -0.634) 0.638 3.256 ( 0.662 0.000 0.821) 1.055 3.272 ( -0.590 0.000 -1.598) 1.703 3.474 ( 1.812 0.000 -4.756) 5.090 3.517 ( -2.169 0.000 -5.414) 5.832 3.655 ( 3.664 0.000 1.478) 3.950 3.765 ( -4.996 0.000 0.158) 4.999 3.855 ( 0.083 0.000 0.044) 0.094 3.858 ( -0.151 0.000 0.144) 0.209 3.869 ( 7.511 0.000 -5.918) 9.562 3.876 ( 0.764 0.000 0.110) 0.772 3.893 ( -0.723 0.000 -0.043) 0.724 3.989 ( -0.138 0.000 -0.992) 1.002 4.021 ( 6.663 0.000 -5.236) 8.474 4.197 ( -7.553 0.000 -7.652) 10.752 4.415 ( 0.436 0.000 -0.306) 0.532 4.425 ( -0.463 0.000 -0.386) 0.603 4.475 ( 0.179 0.000 -1.088) 1.102 4.479 ( -0.132 0.000 -1.072) 1.080 4.683 ( 11.066 0.000 2.136) 11.270 4.917 ( -10.337 0.000 1.816) 10.496 5.061 ( 6.888 0.000 -6.861) 9.722 5.079 ( 2.955 0.000 -8.688) 9.177 5.150 ( -0.917 0.000 -4.902) 4.987 5.212 ( -1.858 0.000 -1.248) 2.238 5.334 ( -0.089 0.000 -1.650) 1.652 5.365 ( -3.402 0.000 -1.148) 3.591 5.608 ( 3.360 0.000 4.353) 5.499 5.642 ( -0.083 0.000 1.608) 1.610 5.993 ( 2.090 0.000 13.401) 13.563 6.152 ( -14.704 0.000 15.178) 21.133 10.092 ( 0.295 0.000 0.693) 0.754 10.098 ( -0.297 0.000 0.628) 0.695 11.221 ( 1.199 0.000 -0.392) 1.261 11.252 ( -1.676 0.000 0.263) 1.697 11.663 ( 7.433 0.000 18.874) 20.285 11.937 ( -22.560 0.000 24.931) 33.623 12.082 ( 0.249 0.000 -0.254) 0.356 12.087 ( -0.247 0.000 -0.319) 0.404 13.632 ( 6.211 0.000 -6.212) 8.785 13.714 ( 0.134 0.000 -6.618) 6.620 13.926 ( 21.242 0.000 -20.910) 29.806 14.211 ( -7.118 0.000 -19.071) 20.356 ======================= Grid point 42 (17/56) ======================= q-point: ( 0.00 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.000 12.768 13.005) 18.225 0.647 ( 0.000 16.080 16.343) 22.928 0.954 ( 0.000 20.636 6.468) 21.626 1.146 ( 0.000 -5.526 -10.998) 12.308 1.164 ( 0.000 26.928 28.515) 39.220 1.209 ( 0.000 13.179 20.214) 24.131 1.739 ( 0.000 -1.419 1.213) 1.867 1.743 ( 0.000 1.479 5.962) 6.143 1.828 ( 0.000 16.134 -2.142) 16.276 2.036 ( 0.000 9.519 -1.486) 9.634 2.301 ( 0.000 2.745 5.705) 6.331 2.508 ( 0.000 2.764 -2.338) 3.620 2.542 ( 0.000 1.135 -7.229) 7.318 2.697 ( 0.000 2.346 0.492) 2.397 2.751 ( 0.000 2.487 -6.187) 6.668 2.899 ( 0.000 -1.292 -8.745) 8.840 3.151 ( 0.000 5.991 -2.148) 6.364 3.160 ( 0.000 6.529 -1.791) 6.770 3.254 ( 0.000 0.426 -1.612) 1.667 3.294 ( 0.000 5.533 1.572) 5.752 3.410 ( 0.000 -2.164 -6.023) 6.400 3.466 ( 0.000 -3.053 -5.375) 6.182 3.623 ( 0.000 -0.912 1.604) 1.845 3.713 ( 0.000 -2.634 -0.922) 2.791 3.792 ( 0.000 -1.649 0.410) 1.699 3.810 ( 0.000 -3.171 2.703) 4.167 3.861 ( 0.000 -1.388 0.383) 1.440 3.942 ( 0.000 7.337 0.875) 7.389 3.991 ( 0.000 7.789 -0.510) 7.806 4.103 ( 0.000 10.457 -3.048) 10.892 4.169 ( 0.000 10.879 0.632) 10.897 4.257 ( 0.000 -3.150 -2.454) 3.993 4.407 ( 0.000 -0.073 1.516) 1.518 4.513 ( 0.000 6.005 -2.049) 6.345 4.539 ( 0.000 5.792 -0.990) 5.876 4.569 ( 0.000 9.635 -1.791) 9.800 4.791 ( 0.000 15.597 -15.871) 22.252 4.906 ( 0.000 -3.187 2.652) 4.146 5.025 ( 0.000 -0.648 -11.934) 11.951 5.077 ( 0.000 -2.355 5.111) 5.627 5.128 ( 0.000 -0.364 -5.417) 5.429 5.221 ( 0.000 -0.126 -5.970) 5.971 5.331 ( 0.000 -0.545 -1.159) 1.281 5.392 ( 0.000 -3.019 -0.033) 3.019 5.516 ( 0.000 -2.879 4.828) 5.621 5.577 ( 0.000 -5.319 -0.954) 5.404 5.912 ( 0.000 -6.331 10.199) 12.004 6.118 ( 0.000 -18.522 10.268) 21.177 10.312 ( 0.000 17.976 -3.307) 18.278 10.549 ( 0.000 23.475 -21.968) 32.150 11.158 ( 0.000 -5.715 1.808) 5.994 11.269 ( 0.000 -1.679 0.252) 1.697 11.349 ( 0.000 -16.268 9.898) 19.042 11.746 ( 0.000 -22.386 -1.590) 22.442 12.305 ( 0.000 14.454 3.216) 14.808 12.738 ( 0.000 4.275 11.431) 12.204 12.882 ( 0.000 -4.184 3.400) 5.392 13.611 ( 0.000 -1.954 -5.353) 5.698 13.819 ( 0.000 1.746 2.345) 2.924 14.051 ( 0.000 -19.670 -8.510) 21.432 ======================= Grid point 43 (18/56) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 12.715 7.180 7.558) 16.442 0.740 ( 8.407 14.030 13.397) 21.142 0.865 ( -7.910 16.700 6.627) 19.631 0.968 ( -12.016 2.175 4.302) 12.947 1.245 ( 5.448 22.233 21.193) 31.195 1.282 ( 2.201 11.929 10.081) 15.773 1.717 ( 0.220 -0.977 5.381) 5.473 1.745 ( -1.109 1.793 6.011) 6.370 1.850 ( 2.787 16.225 -1.565) 16.537 1.970 ( -7.126 13.585 2.219) 15.500 2.369 ( 7.752 -0.366 1.946) 8.001 2.510 ( -1.384 0.758 -1.891) 2.463 2.547 ( 0.621 2.924 -5.655) 6.396 2.604 ( -6.761 2.965 -0.845) 7.431 2.794 ( 4.224 0.778 -8.900) 9.882 2.891 ( -2.836 -0.933 -10.846) 11.249 3.161 ( 0.770 6.465 -1.971) 6.803 3.168 ( 0.390 7.538 -1.936) 7.792 3.231 ( -0.997 -1.238 -0.495) 1.665 3.251 ( -2.401 1.497 0.329) 2.849 3.451 ( 1.788 -1.262 -3.873) 4.448 3.468 ( -0.144 -2.660 -4.238) 5.005 3.649 ( 3.325 0.022 1.630) 3.703 3.724 ( -0.422 -3.738 -0.052) 3.762 3.759 ( -0.182 -1.377 -0.081) 1.391 3.811 ( -2.100 -3.042 0.494) 3.729 3.943 ( 3.445 4.640 1.186) 5.899 3.963 ( 4.773 2.306 0.725) 5.350 3.974 ( -1.251 7.887 0.278) 7.990 4.096 ( -5.608 3.654 1.756) 6.919 4.131 ( 2.420 8.906 -5.001) 10.497 4.200 ( -3.656 3.385 -5.747) 7.606 4.494 ( 3.682 3.548 -0.974) 5.205 4.521 ( 0.151 5.514 -2.312) 5.981 4.550 ( 1.196 6.780 -0.997) 6.956 4.580 ( -0.157 10.270 -3.136) 10.739 4.750 ( 2.966 5.735 -0.916) 6.522 4.915 ( -9.530 -0.479 0.932) 9.587 5.039 ( 6.778 -1.722 -8.489) 10.999 5.070 ( 1.887 -1.186 -9.071) 9.341 5.150 ( -0.115 -0.104 -4.331) 4.334 5.200 ( -2.347 -1.116 -2.561) 3.649 5.325 ( -0.301 -0.829 -1.571) 1.801 5.343 ( -2.474 -1.870 -1.656) 3.516 5.572 ( 2.953 -3.337 3.604) 5.731 5.595 ( 0.870 -4.068 1.952) 4.595 5.908 ( 0.656 -7.129 11.259) 13.342 5.994 ( -7.765 -11.346 12.811) 18.792 10.343 ( 3.238 20.108 -4.933) 20.956 10.451 ( -6.850 24.198 -12.654) 28.153 11.185 ( 2.371 -4.041 1.446) 4.903 11.241 ( -2.523 -0.895 0.827) 2.801 11.373 ( 2.767 -19.232 10.359) 22.019 11.504 ( -11.480 -23.371 11.254) 28.366 12.365 ( 3.926 18.905 4.304) 19.782 12.465 ( -7.006 20.094 9.062) 23.129 13.474 ( 22.204 -22.015 -14.586) 34.502 13.644 ( 1.296 -6.229 -8.071) 10.277 13.811 ( 2.065 -1.549 2.161) 3.367 13.970 ( -7.835 -18.752 -7.910) 21.808 ======================= Grid point 45 (19/56) ======================= q-point: ( 0.00 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.000 21.140 7.227) 22.341 0.968 ( 0.000 17.049 13.569) 21.790 1.116 ( 0.000 3.805 -5.731) 6.879 1.243 ( 0.000 12.068 11.709) 16.815 1.566 ( 0.000 12.069 5.204) 13.144 1.719 ( 0.000 4.181 10.874) 11.650 1.798 ( 0.000 27.667 11.924) 30.128 1.808 ( 0.000 14.756 2.030) 14.895 2.181 ( 0.000 18.363 -0.930) 18.386 2.218 ( 0.000 7.561 -4.792) 8.951 2.433 ( 0.000 10.933 2.358) 11.184 2.559 ( 0.000 2.542 -2.532) 3.588 2.574 ( 0.000 2.780 -9.778) 10.165 2.758 ( 0.000 3.354 -2.655) 4.278 2.848 ( 0.000 6.206 1.636) 6.418 2.894 ( 0.000 1.331 -5.270) 5.435 3.202 ( 0.000 -1.496 -4.435) 4.681 3.212 ( 0.000 0.830 0.241) 0.865 3.289 ( 0.000 3.728 -2.544) 4.514 3.384 ( 0.000 -3.086 -6.051) 6.793 3.497 ( 0.000 10.906 0.328) 10.911 3.531 ( 0.000 9.601 -1.110) 9.665 3.627 ( 0.000 1.933 2.060) 2.824 3.671 ( 0.000 -1.565 -0.215) 1.580 3.762 ( 0.000 -1.435 -0.448) 1.504 3.766 ( 0.000 1.159 2.943) 3.163 3.821 ( 0.000 -2.558 0.650) 2.639 4.106 ( 0.000 8.931 1.809) 9.112 4.160 ( 0.000 6.561 -0.994) 6.636 4.210 ( 0.000 0.696 -0.111) 0.704 4.267 ( 0.000 7.696 0.932) 7.752 4.358 ( 0.000 6.841 -3.569) 7.715 4.430 ( 0.000 4.027 6.914) 8.002 4.621 ( 0.000 4.488 -2.298) 5.043 4.667 ( 0.000 5.686 -0.756) 5.736 4.787 ( 0.000 10.611 -2.278) 10.853 4.835 ( 0.000 -2.559 2.218) 3.386 4.920 ( 0.000 -1.566 -1.481) 2.156 4.972 ( 0.000 -5.671 -8.117) 9.902 5.037 ( 0.000 -1.087 -5.934) 6.033 5.119 ( 0.000 -0.715 -2.882) 2.969 5.204 ( 0.000 -1.948 -3.293) 3.826 5.329 ( 0.000 -2.477 -1.882) 3.111 5.332 ( 0.000 0.900 -0.759) 1.177 5.449 ( 0.000 -3.467 2.821) 4.470 5.492 ( 0.000 -2.330 -0.777) 2.456 5.782 ( 0.000 -6.305 5.394) 8.298 5.889 ( 0.000 -5.566 0.686) 5.608 10.614 ( 0.000 8.236 -7.173) 10.921 10.692 ( 0.000 -5.806 -7.225) 9.269 10.945 ( 0.000 -12.482 6.059) 13.875 11.104 ( 0.000 -12.739 0.184) 12.740 11.153 ( 0.000 -4.269 1.526) 4.534 11.577 ( 0.000 2.045 -11.786) 11.962 12.448 ( 0.000 -2.906 0.126) 2.908 12.876 ( 0.000 6.654 8.146) 10.518 12.903 ( 0.000 11.468 10.911) 15.829 13.367 ( 0.000 -24.566 -12.507) 27.567 13.802 ( 0.000 -2.255 4.540) 5.070 13.869 ( 0.000 3.196 0.844) 3.306 ======================= Grid point 46 (20/56) ======================= q-point: ( 0.33 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 5.371 16.235 5.408) 17.935 1.008 ( -4.131 8.966 4.160) 10.713 1.050 ( 2.469 15.201 7.791) 17.259 1.177 ( -5.917 13.600 11.614) 18.837 1.579 ( 1.436 8.212 3.821) 9.171 1.637 ( -4.209 4.543 4.514) 7.663 1.862 ( 4.042 24.931 10.336) 27.290 1.881 ( 2.743 19.691 8.071) 21.457 2.197 ( 2.764 17.037 -0.950) 17.286 2.261 ( 0.524 13.097 -3.789) 13.644 2.412 ( 0.574 7.134 3.297) 7.880 2.514 ( -5.194 0.819 -1.045) 5.361 2.603 ( 3.339 2.909 -9.623) 10.593 2.688 ( -4.756 4.446 -5.197) 8.330 2.860 ( 2.074 5.106 -0.820) 5.572 2.907 ( -0.704 2.719 -3.858) 4.772 3.175 ( -0.097 -0.899 -0.338) 0.965 3.218 ( -2.678 0.182 0.075) 2.685 3.285 ( 2.170 1.749 -3.612) 4.562 3.347 ( -3.070 -0.373 -4.948) 5.835 3.487 ( 0.262 7.660 -2.018) 7.925 3.508 ( -1.462 7.311 -2.395) 7.831 3.660 ( 2.245 -2.417 1.088) 3.473 3.689 ( -0.053 3.717 1.475) 3.999 3.739 ( 1.399 -0.351 1.016) 1.764 3.774 ( -1.235 -0.198 0.650) 1.410 3.936 ( 8.199 -0.089 1.091) 8.272 4.096 ( -6.281 -0.318 0.495) 6.308 4.121 ( 0.861 9.044 1.320) 9.180 4.154 ( -2.053 9.514 1.411) 9.835 4.292 ( 1.792 7.880 -0.570) 8.101 4.334 ( -1.988 7.551 -2.387) 8.165 4.534 ( 7.216 1.592 2.289) 7.736 4.626 ( -0.850 4.532 -2.945) 5.471 4.681 ( 1.878 5.645 -0.088) 5.950 4.759 ( -4.140 5.988 0.043) 7.280 4.811 ( 0.704 1.632 1.177) 2.132 4.872 ( -4.328 -3.717 1.388) 5.872 5.003 ( 2.536 -3.499 -8.566) 9.594 5.031 ( -0.003 -1.532 -7.412) 7.569 5.132 ( 0.801 -2.044 -2.001) 2.970 5.169 ( -2.740 -2.172 -2.572) 4.341 5.305 ( -0.182 -0.782 -2.545) 2.669 5.321 ( -1.402 0.216 -2.279) 2.684 5.503 ( 3.436 -3.566 2.000) 5.340 5.527 ( 1.514 -2.172 0.029) 2.647 5.778 ( 0.529 -5.222 4.934) 7.203 5.833 ( -4.147 -4.333 2.483) 6.492 10.641 ( 2.178 4.994 -7.667) 9.406 10.680 ( -1.274 -2.392 -7.644) 8.110 10.991 ( 4.463 -12.131 5.103) 13.897 11.081 ( -2.624 -13.494 1.232) 13.802 11.174 ( 2.662 -1.461 1.174) 3.256 11.334 ( -14.061 4.950 -2.090) 15.053 12.666 ( 11.226 7.657 -1.477) 13.669 12.806 ( -4.120 14.978 6.187) 16.721 13.053 ( 11.782 -14.056 3.310) 18.637 13.289 ( -8.239 -26.277 -9.139) 29.015 13.804 ( 0.951 0.632 3.251) 3.446 13.844 ( -2.182 2.463 1.257) 3.522 ======================= Grid point 48 (21/56) ======================= q-point: ( 0.00 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 21.893 3.990) 22.253 1.246 ( 0.000 12.464 1.819) 12.596 1.335 ( 0.000 16.349 5.627) 17.290 1.471 ( 0.000 11.118 8.337) 13.896 1.665 ( 0.000 3.514 1.463) 3.806 1.708 ( 0.000 -0.722 7.557) 7.592 2.181 ( 0.000 16.647 0.935) 16.673 2.234 ( 0.000 8.413 -0.822) 8.453 2.481 ( 0.000 10.985 2.132) 11.190 2.503 ( 0.000 25.454 4.655) 25.876 2.599 ( 0.000 4.607 -6.739) 8.163 2.624 ( 0.000 4.573 -1.823) 4.923 2.711 ( 0.000 11.533 -1.524) 11.633 2.819 ( 0.000 3.623 -6.350) 7.310 2.963 ( 0.000 5.392 5.198) 7.489 2.968 ( 0.000 6.331 -1.766) 6.573 3.171 ( 0.000 -1.229 -6.664) 6.777 3.221 ( 0.000 0.580 -0.922) 1.089 3.302 ( 0.000 -4.938 -4.040) 6.380 3.362 ( 0.000 2.464 1.020) 2.667 3.554 ( 0.000 -2.526 0.271) 2.541 3.618 ( 0.000 1.322 2.703) 3.009 3.648 ( 0.000 0.143 -1.366) 1.374 3.725 ( 0.000 -1.175 -0.608) 1.323 3.766 ( 0.000 0.995 0.357) 1.057 3.797 ( 0.000 6.875 -0.652) 6.906 3.958 ( 0.000 13.052 -1.619) 13.152 4.154 ( 0.000 1.051 0.478) 1.154 4.280 ( 0.000 7.895 0.741) 7.930 4.354 ( 0.000 7.873 3.041) 8.440 4.408 ( 0.000 6.570 2.507) 7.032 4.443 ( 0.000 4.529 -0.687) 4.581 4.562 ( 0.000 6.826 5.989) 9.081 4.641 ( 0.000 -3.319 -0.689) 3.390 4.713 ( 0.000 2.330 -0.164) 2.336 4.813 ( 0.000 -8.701 -1.071) 8.766 4.815 ( 0.000 -6.040 1.020) 6.125 4.895 ( 0.000 6.056 0.626) 6.088 4.941 ( 0.000 3.653 1.014) 3.791 5.005 ( 0.000 -2.429 -5.218) 5.756 5.096 ( 0.000 -1.454 0.474) 1.529 5.169 ( 0.000 -0.727 -2.028) 2.154 5.325 ( 0.000 2.330 -4.178) 4.784 5.337 ( 0.000 -1.180 0.130) 1.187 5.435 ( 0.000 3.223 -2.385) 4.009 5.483 ( 0.000 0.451 -2.346) 2.389 5.695 ( 0.000 -2.071 -0.369) 2.104 5.851 ( 0.000 0.185 -6.051) 6.054 10.490 ( 0.000 -11.774 0.539) 11.786 10.534 ( 0.000 -10.904 0.426) 10.912 10.797 ( 0.000 -6.599 -3.384) 7.416 10.888 ( 0.000 -10.103 -3.222) 10.604 11.152 ( 0.000 3.347 0.833) 3.449 11.622 ( 0.000 1.295 -9.235) 9.325 12.272 ( 0.000 -12.098 0.457) 12.107 12.859 ( 0.000 -24.996 -4.742) 25.442 13.075 ( 0.000 11.395 7.473) 13.627 13.146 ( 0.000 12.507 4.274) 13.217 13.814 ( 0.000 1.496 2.716) 3.101 13.931 ( 0.000 2.771 -0.985) 2.941 ======================= Grid point 49 (22/56) ======================= q-point: ( 0.33 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.446 19.073 3.469) 19.391 1.236 ( -0.957 15.199 2.358) 15.410 1.369 ( 3.136 16.058 7.341) 17.932 1.438 ( -2.878 12.790 8.099) 15.410 1.647 ( -0.902 2.556 2.137) 3.451 1.664 ( -2.645 1.003 4.964) 5.714 2.267 ( 7.167 15.843 1.370) 17.443 2.335 ( 6.962 10.197 -0.371) 12.353 2.414 ( -4.087 14.429 3.671) 15.439 2.500 ( -4.937 6.364 -1.934) 8.283 2.612 ( 1.918 15.673 2.804) 16.037 2.640 ( 2.526 6.966 -3.275) 8.101 2.696 ( -0.605 11.995 -3.962) 12.647 2.766 ( -4.607 3.988 -7.521) 9.679 2.970 ( 0.969 6.275 1.370) 6.496 2.985 ( 0.308 4.801 2.243) 5.308 3.166 ( 0.999 -0.094 -4.336) 4.451 3.218 ( -1.133 -0.127 -1.857) 2.179 3.280 ( -1.627 -3.757 -3.150) 5.165 3.297 ( -3.497 -0.535 0.407) 3.561 3.582 ( 2.018 -0.401 -0.944) 2.263 3.607 ( -0.174 1.974 -2.538) 3.220 3.653 ( 0.463 1.254 2.761) 3.067 3.700 ( -3.313 0.439 1.581) 3.697 3.789 ( 2.994 0.531 -0.518) 3.085 3.823 ( 0.510 4.652 -0.267) 4.687 4.024 ( 5.079 8.860 -1.523) 10.325 4.118 ( -3.381 4.343 0.138) 5.505 4.292 ( 1.251 7.879 1.312) 8.084 4.328 ( -1.932 7.899 2.276) 8.444 4.431 ( 1.374 6.105 0.947) 6.329 4.448 ( -0.110 4.580 -0.197) 4.585 4.590 ( 3.024 3.830 3.660) 6.099 4.672 ( -3.101 -1.829 0.464) 3.630 4.690 ( 3.327 -1.263 -1.233) 3.766 4.771 ( -1.439 -3.266 2.071) 4.126 4.820 ( -1.076 -4.479 1.711) 4.914 4.850 ( -3.279 3.598 0.778) 4.930 4.974 ( 2.547 1.683 -0.157) 3.057 5.013 ( -0.536 -0.093 -3.022) 3.071 5.083 ( 0.827 -2.190 -0.842) 2.487 5.134 ( -2.942 -0.571 -2.220) 3.729 5.324 ( 0.959 3.025 -4.149) 5.223 5.358 ( -1.725 3.361 -3.407) 5.087 5.436 ( 3.402 -2.468 0.318) 4.216 5.496 ( -1.100 -1.794 -1.301) 2.474 5.730 ( 3.384 0.204 -2.194) 4.039 5.810 ( -3.567 0.789 -4.950) 6.152 10.500 ( 0.936 -11.616 0.530) 11.666 10.522 ( -1.012 -11.207 0.481) 11.263 10.827 ( 2.377 -7.906 -3.469) 8.955 10.871 ( -1.602 -9.618 -3.307) 10.296 11.222 ( 6.949 4.395 -0.467) 8.235 11.435 ( -12.709 3.853 -4.544) 14.037 12.492 ( 15.397 -16.865 -3.456) 23.096 12.762 ( -9.365 -22.717 -5.247) 25.125 13.092 ( 1.474 11.172 7.530) 13.553 13.127 ( -1.637 12.250 6.202) 13.828 13.838 ( 2.326 1.890 1.326) 3.277 13.897 ( -2.832 2.503 -0.475) 3.809 ======================= Grid point 51 (23/56) ======================= q-point: ( 0.00 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 0.000 13.843 1.044) 13.882 1.599 ( 0.000 9.954 1.258) 10.033 1.611 ( 0.000 9.624 2.854) 10.038 1.692 ( 0.000 15.684 2.631) 15.903 1.711 ( 0.000 2.687 6.044) 6.615 1.742 ( 0.000 4.307 2.484) 4.972 2.346 ( 0.000 5.031 -1.814) 5.348 2.406 ( 0.000 7.484 -0.217) 7.487 2.603 ( 0.000 3.588 0.616) 3.641 2.682 ( 0.000 4.466 -4.137) 6.088 2.700 ( 0.000 2.467 3.789) 4.521 2.834 ( 0.000 6.283 -0.068) 6.284 2.908 ( 0.000 3.902 -3.868) 5.494 2.974 ( 0.000 10.644 6.436) 12.439 3.064 ( 0.000 6.011 3.812) 7.117 3.106 ( 0.000 6.185 -2.135) 6.543 3.164 ( 0.000 0.259 -10.333) 10.336 3.214 ( 0.000 -2.234 -5.731) 6.151 3.241 ( 0.000 1.214 -3.796) 3.985 3.351 ( 0.000 -3.426 -1.990) 3.962 3.519 ( 0.000 0.753 2.088) 2.219 3.647 ( 0.000 1.915 4.690) 5.066 3.672 ( 0.000 1.328 0.328) 1.368 3.680 ( 0.000 -2.646 1.722) 3.157 3.792 ( 0.000 4.552 -1.411) 4.765 3.938 ( 0.000 5.201 2.279) 5.679 4.038 ( 0.000 -1.221 -4.878) 5.028 4.324 ( 0.000 10.298 -1.429) 10.397 4.388 ( 0.000 3.299 4.071) 5.240 4.487 ( 0.000 6.202 3.435) 7.090 4.522 ( 0.000 5.402 2.725) 6.050 4.544 ( 0.000 4.858 -0.369) 4.872 4.588 ( 0.000 -0.899 0.749) 1.170 4.639 ( 0.000 0.145 2.543) 2.547 4.658 ( 0.000 -5.106 1.879) 5.441 4.706 ( 0.000 -3.755 3.021) 4.819 4.787 ( 0.000 4.359 2.163) 4.866 4.953 ( 0.000 -1.906 -2.581) 3.208 5.002 ( 0.000 4.181 -0.118) 4.183 5.009 ( 0.000 4.026 2.653) 4.822 5.090 ( 0.000 1.815 1.666) 2.464 5.178 ( 0.000 1.486 -2.618) 3.010 5.327 ( 0.000 0.473 -0.801) 0.930 5.407 ( 0.000 5.334 -5.663) 7.780 5.482 ( 0.000 -0.448 -2.911) 2.946 5.522 ( 0.000 4.620 -4.903) 6.737 5.697 ( 0.000 1.402 -3.412) 3.689 5.857 ( 0.000 -0.140 -6.642) 6.643 10.296 ( 0.000 -7.740 0.761) 7.778 10.344 ( 0.000 -7.763 0.725) 7.797 10.635 ( 0.000 -9.466 -2.783) 9.867 10.693 ( 0.000 -10.022 -2.500) 10.329 11.233 ( 0.000 4.674 0.097) 4.675 11.627 ( 0.000 -0.467 -5.789) 5.808 12.037 ( 0.000 -11.504 1.366) 11.585 12.419 ( 0.000 -20.368 -1.969) 20.463 13.282 ( 0.000 9.818 5.367) 11.189 13.377 ( 0.000 10.990 1.014) 11.037 13.831 ( 0.000 0.039 1.769) 1.770 13.964 ( 0.000 0.529 -2.349) 2.407 ======================= Grid point 52 (24/56) ======================= q-point: ( 0.33 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 2.037 14.324 1.045) 14.506 1.584 ( -2.271 13.295 0.884) 13.517 1.622 ( 1.246 6.845 2.367) 7.349 1.653 ( -1.377 11.897 3.226) 12.404 1.706 ( -0.752 4.902 4.149) 6.466 1.723 ( -1.524 6.558 4.778) 8.256 2.417 ( 6.746 4.247 -3.104) 8.554 2.496 ( 6.518 6.453 1.871) 9.361 2.561 ( -4.960 2.735 -1.271) 5.806 2.618 ( -5.506 5.690 2.935) 8.444 2.718 ( 3.231 3.782 -3.264) 5.949 2.808 ( -4.360 2.571 -1.573) 5.300 2.917 ( 2.602 6.893 -0.276) 7.373 2.969 ( -1.423 9.703 3.380) 10.373 3.077 ( 1.319 4.557 3.831) 6.097 3.101 ( -0.621 5.612 -0.152) 5.648 3.167 ( 1.024 0.530 -9.109) 9.182 3.201 ( -1.275 -1.262 -6.865) 7.095 3.246 ( 0.636 1.896 -3.380) 3.927 3.291 ( -3.955 -0.271 -2.626) 4.755 3.558 ( 3.165 0.174 1.728) 3.610 3.624 ( -2.905 -0.282 0.996) 3.084 3.673 ( 2.045 1.436 4.842) 5.448 3.705 ( -0.226 -0.579 3.154) 3.215 3.811 ( 2.408 3.375 -1.002) 4.266 3.883 ( -3.831 2.438 0.725) 4.599 4.126 ( 6.819 2.033 -4.726) 8.542 4.265 ( -5.536 5.981 -3.369) 8.819 4.411 ( 2.087 4.854 4.062) 6.665 4.458 ( -2.158 5.649 3.393) 6.934 4.539 ( 0.620 5.598 1.609) 5.858 4.544 ( -0.043 4.815 0.218) 4.821 4.603 ( 1.332 -1.564 1.614) 2.613 4.626 ( -0.893 -1.196 1.961) 2.465 4.668 ( 1.029 -1.825 3.052) 3.702 4.695 ( -1.143 -3.394 3.530) 5.028 4.816 ( 2.734 3.410 1.148) 4.519 4.891 ( -4.043 1.276 -0.539) 4.273 5.017 ( 0.966 3.260 2.205) 4.053 5.050 ( -2.062 3.407 2.000) 4.456 5.072 ( 4.063 1.666 -1.674) 4.699 5.152 ( -2.891 2.099 -2.005) 4.097 5.377 ( 3.677 -0.162 -2.148) 4.262 5.416 ( 0.563 4.287 -5.141) 6.717 5.464 ( -1.479 0.649 -2.649) 3.102 5.474 ( -3.052 4.035 -3.939) 6.411 5.753 ( 3.990 1.240 -4.636) 6.241 5.827 ( -2.777 0.358 -6.051) 6.667 10.307 ( 0.992 -7.758 0.755) 7.857 10.331 ( -1.128 -7.767 0.739) 7.883 10.653 ( 1.454 -9.683 -2.737) 10.167 10.682 ( -1.110 -9.938 -2.584) 10.328 11.302 ( 6.557 4.028 -0.822) 7.739 11.483 ( -10.038 1.701 -3.198) 10.672 12.180 ( 9.882 -14.749 -0.585) 17.763 12.354 ( -6.180 -18.921 -1.672) 19.975 13.308 ( 2.248 10.369 4.694) 11.602 13.357 ( -1.957 11.010 2.615) 11.484 13.859 ( 2.670 0.033 0.233) 2.680 13.927 ( -3.220 0.329 -1.748) 3.679 ======================= Grid point 54 (25/56) ======================= q-point: ( 0.00 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 0.000 -0.361 -0.032) 0.363 1.686 ( 0.000 1.552 -0.368) 1.595 1.709 ( 0.000 5.078 -0.319) 5.088 1.770 ( 0.000 -0.421 0.529) 0.676 1.896 ( 0.000 13.360 4.947) 14.246 2.049 ( 0.000 17.538 0.259) 17.540 2.443 ( 0.000 4.763 -1.900) 5.128 2.476 ( 0.000 -0.926 -0.652) 1.133 2.662 ( 0.000 3.342 1.466) 3.649 2.761 ( 0.000 3.840 4.890) 6.218 2.769 ( 0.000 3.822 -1.637) 4.158 2.875 ( 0.000 -0.568 0.242) 0.618 2.932 ( 0.000 -0.507 0.698) 0.863 3.013 ( 0.000 -3.500 4.120) 5.406 3.073 ( 0.000 -1.633 5.013) 5.272 3.157 ( 0.000 -1.503 1.045) 1.830 3.198 ( 0.000 2.346 -11.248) 11.490 3.250 ( 0.000 0.367 -9.623) 9.630 3.266 ( 0.000 2.859 -8.912) 9.360 3.284 ( 0.000 -2.286 -8.599) 8.898 3.578 ( 0.000 3.778 4.611) 5.961 3.632 ( 0.000 -1.820 2.450) 3.052 3.682 ( 0.000 -0.033 3.720) 3.720 3.684 ( 0.000 1.343 6.197) 6.341 3.963 ( 0.000 10.526 -1.486) 10.630 4.009 ( 0.000 3.379 5.300) 6.286 4.014 ( 0.000 -0.702 -3.753) 3.818 4.356 ( 0.000 -2.374 1.877) 3.027 4.480 ( 0.000 2.451 1.919) 3.113 4.562 ( 0.000 0.811 4.263) 4.339 4.566 ( 0.000 -2.448 0.593) 2.519 4.604 ( 0.000 -0.620 1.916) 2.014 4.616 ( 0.000 3.395 1.191) 3.598 4.619 ( 0.000 3.373 1.921) 3.882 4.644 ( 0.000 3.574 1.512) 3.880 4.705 ( 0.000 2.119 2.072) 2.964 4.895 ( 0.000 6.594 1.614) 6.789 4.934 ( 0.000 0.279 -0.168) 0.326 5.046 ( 0.000 0.640 -0.559) 0.850 5.088 ( 0.000 2.814 0.077) 2.815 5.179 ( 0.000 6.191 1.071) 6.283 5.233 ( 0.000 4.127 -1.951) 4.565 5.345 ( 0.000 1.084 -0.129) 1.092 5.453 ( 0.000 -1.124 -3.672) 3.840 5.531 ( 0.000 5.816 -5.406) 7.940 5.599 ( 0.000 3.315 -5.552) 6.467 5.718 ( 0.000 0.376 -3.933) 3.951 5.835 ( 0.000 -2.290 -5.957) 6.382 10.197 ( 0.000 -2.466 0.253) 2.479 10.245 ( 0.000 -2.402 0.036) 2.403 10.450 ( 0.000 -9.188 -1.551) 9.318 10.504 ( 0.000 -9.234 -1.533) 9.360 11.344 ( 0.000 7.149 0.334) 7.157 11.619 ( 0.000 0.008 -3.149) 3.149 11.841 ( 0.000 -8.568 1.484) 8.696 12.061 ( 0.000 -16.863 -0.403) 16.868 13.454 ( 0.000 7.976 3.263) 8.617 13.566 ( 0.000 8.325 -2.010) 8.564 13.813 ( 0.000 -1.710 2.003) 2.634 13.948 ( 0.000 -2.208 -2.843) 3.600 ======================= Grid point 55 (26/56) ======================= q-point: ( 0.33 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 0.696 0.767 -0.476) 1.140 1.681 ( -0.829 2.481 -0.840) 2.747 1.727 ( 1.411 2.320 0.418) 2.748 1.754 ( -1.196 0.541 0.838) 1.557 1.924 ( 2.712 14.715 3.839) 15.448 1.999 ( -3.972 16.739 1.701) 17.288 2.483 ( 4.181 1.354 -3.256) 5.470 2.536 ( 2.252 -1.325 -1.089) 2.831 2.641 ( -0.748 5.179 1.667) 5.492 2.698 ( -4.173 2.854 2.800) 5.779 2.802 ( 2.214 4.569 -0.273) 5.085 2.854 ( -2.363 3.440 0.934) 4.277 2.945 ( 1.820 -2.389 1.720) 3.461 2.991 ( -2.062 -3.777 2.846) 5.159 3.090 ( 1.637 -1.454 4.829) 5.302 3.133 ( -2.115 -2.099 2.958) 4.199 3.208 ( 0.852 2.354 -10.849) 11.134 3.229 ( -1.181 2.119 -10.604) 10.878 3.282 ( 0.734 0.809 -8.666) 8.734 3.288 ( 0.235 -0.388 -8.895) 8.907 3.591 ( 1.195 2.333 4.283) 5.022 3.619 ( -1.186 -0.278 3.178) 3.403 3.687 ( 0.324 -1.116 4.984) 5.118 3.688 ( 0.237 0.116 5.702) 5.708 3.939 ( -0.397 6.632 -0.288) 6.650 3.961 ( -2.086 7.610 1.174) 7.977 4.135 ( 7.562 -0.674 -1.425) 7.725 4.290 ( -6.398 -1.813 -1.112) 6.742 4.481 ( 1.360 1.963 4.359) 4.971 4.527 ( -2.528 1.228 4.517) 5.320 4.587 ( 1.116 -1.026 0.690) 1.666 4.602 ( -0.328 -0.093 1.148) 1.198 4.623 ( 0.639 2.154 2.210) 3.152 4.637 ( -0.612 2.730 1.985) 3.431 4.650 ( 2.161 2.727 1.406) 3.753 4.691 ( -1.438 2.147 1.768) 3.131 4.901 ( 0.590 5.284 1.189) 5.448 4.920 ( -1.083 2.267 0.374) 2.541 5.072 ( 1.552 0.776 -1.152) 2.083 5.090 ( -0.151 1.737 -0.549) 1.828 5.178 ( 1.197 7.002 1.203) 7.205 5.222 ( -1.817 5.175 -0.117) 5.486 5.372 ( 2.499 -0.289 -1.594) 2.979 5.427 ( -2.315 -1.223 -3.080) 4.042 5.541 ( 0.907 5.695 -5.287) 7.823 5.569 ( -1.848 4.670 -5.191) 7.223 5.760 ( 2.944 -0.666 -4.764) 5.640 5.814 ( -1.958 -1.835 -5.621) 6.229 10.208 ( 1.000 -2.427 0.222) 2.634 10.232 ( -1.126 -2.392 0.119) 2.647 10.466 ( 1.310 -9.263 -1.604) 9.492 10.493 ( -1.084 -9.275 -1.587) 9.472 11.395 ( 4.710 5.913 -0.221) 7.563 11.521 ( -6.865 2.636 -1.600) 7.526 11.925 ( 5.641 -11.559 0.378) 12.867 12.024 ( -3.502 -15.402 -0.200) 15.796 13.490 ( 3.040 8.473 2.541) 9.353 13.550 ( -1.994 8.919 0.069) 9.139 13.835 ( 2.506 -2.446 0.014) 3.502 13.907 ( -3.532 -2.413 -2.262) 4.839 ======================= Grid point 57 (27/56) ======================= q-point: ( 0.00 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 0.000 0.587 -0.923) 1.094 1.681 ( 0.000 -1.567 -0.286) 1.592 1.746 ( 0.000 0.209 -1.026) 1.047 1.751 ( 0.000 -0.710 -1.475) 1.637 2.157 ( 0.000 12.551 2.550) 12.807 2.324 ( 0.000 4.111 -2.658) 4.896 2.404 ( 0.000 0.237 1.854) 1.869 2.501 ( 0.000 -0.398 -2.349) 2.382 2.733 ( 0.000 2.684 1.758) 3.208 2.772 ( 0.000 -3.168 0.074) 3.169 2.792 ( 0.000 0.168 3.250) 3.254 2.835 ( 0.000 -2.970 1.770) 3.458 2.960 ( 0.000 3.747 2.097) 4.294 2.993 ( 0.000 2.703 1.163) 2.943 3.038 ( 0.000 -2.253 4.561) 5.087 3.086 ( 0.000 -4.595 0.758) 4.657 3.228 ( 0.000 1.002 -9.905) 9.956 3.247 ( 0.000 -1.075 -9.121) 9.184 3.274 ( 0.000 0.930 -10.820) 10.860 3.287 ( 0.000 -0.129 -10.106) 10.107 3.615 ( 0.000 0.054 3.675) 3.675 3.620 ( 0.000 0.269 4.932) 4.939 3.687 ( 0.000 0.751 5.432) 5.484 3.698 ( 0.000 0.006 6.052) 6.052 4.014 ( 0.000 0.554 -0.430) 0.702 4.021 ( 0.000 0.208 3.555) 3.561 4.173 ( 0.000 7.952 -0.396) 7.962 4.289 ( 0.000 -4.503 1.483) 4.740 4.504 ( 0.000 0.845 2.249) 2.403 4.524 ( 0.000 -1.441 2.148) 2.586 4.571 ( 0.000 0.522 4.321) 4.353 4.586 ( 0.000 -0.981 3.326) 3.467 4.667 ( 0.000 1.381 1.195) 1.826 4.668 ( 0.000 1.303 1.440) 1.942 4.712 ( 0.000 2.480 0.807) 2.608 4.734 ( 0.000 0.267 0.812) 0.855 4.970 ( 0.000 3.156 0.274) 3.168 5.018 ( 0.000 3.408 -0.072) 3.409 5.035 ( 0.000 0.155 0.007) 0.155 5.099 ( 0.000 -1.692 -0.830) 1.884 5.280 ( 0.000 3.497 -0.292) 3.510 5.302 ( 0.000 1.596 -2.200) 2.718 5.370 ( 0.000 1.971 0.558) 2.049 5.418 ( 0.000 -2.345 -1.957) 3.054 5.647 ( 0.000 5.487 -6.030) 8.153 5.655 ( 0.000 2.490 -5.426) 5.970 5.709 ( 0.000 -0.902 -4.159) 4.255 5.767 ( 0.000 -4.601 -5.432) 7.119 10.199 ( 0.000 2.594 -0.207) 2.602 10.249 ( 0.000 2.500 -0.589) 2.569 10.293 ( 0.000 -6.462 -0.565) 6.486 10.346 ( 0.000 -6.809 -0.857) 6.863 11.518 ( 0.000 10.809 0.491) 10.820 11.638 ( 0.000 2.121 -0.972) 2.333 11.708 ( 0.000 -5.178 0.665) 5.221 11.760 ( 0.000 -14.083 0.303) 14.086 13.591 ( 0.000 5.985 1.011) 6.070 13.665 ( 0.000 0.003 -2.692) 2.692 13.801 ( 0.000 2.369 1.433) 2.769 13.882 ( 0.000 -4.377 -2.078) 4.846 ======================= Grid point 58 (28/56) ======================= q-point: ( 0.33 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 1.738 1.046 -0.991) 2.258 1.701 ( 1.132 -0.700 -0.716) 1.511 1.723 ( -1.353 -0.326 -0.790) 1.600 1.741 ( -1.195 -1.360 -0.799) 1.979 2.198 ( 3.778 12.807 1.416) 13.428 2.291 ( -4.235 12.597 -0.893) 13.320 2.408 ( 2.807 -7.715 -0.385) 8.219 2.483 ( -2.952 -5.875 -2.139) 6.914 2.735 ( 1.287 4.779 2.106) 5.378 2.761 ( -0.615 4.255 2.104) 4.787 2.836 ( 1.983 -2.908 1.180) 3.712 2.853 ( 0.834 -5.595 2.102) 6.034 2.948 ( -0.136 5.299 2.008) 5.669 2.974 ( -1.702 3.484 1.596) 4.194 3.040 ( 0.417 -3.629 3.352) 4.958 3.064 ( -1.660 -4.405 1.379) 4.905 3.240 ( 1.050 1.239 -9.852) 9.985 3.260 ( -0.036 0.603 -10.364) 10.381 3.267 ( 0.340 -0.580 -9.240) 9.264 3.284 ( -0.497 -0.759 -9.870) 9.911 3.623 ( 0.786 0.838 4.375) 4.524 3.629 ( 0.645 1.049 4.913) 5.065 3.666 ( -1.102 -0.595 5.466) 5.608 3.678 ( -1.598 -1.018 5.712) 6.018 4.037 ( 3.251 4.287 1.065) 5.484 4.102 ( 5.004 -1.657 1.442) 5.465 4.124 ( -3.297 6.026 -0.136) 6.870 4.228 ( -5.323 -4.318 0.662) 6.886 4.514 ( 1.319 1.797 3.429) 4.090 4.541 ( 0.056 0.088 3.154) 3.156 4.558 ( -0.171 -0.732 3.251) 3.337 4.576 ( -0.891 -1.550 2.960) 3.458 4.673 ( 0.803 1.916 1.316) 2.459 4.686 ( 1.279 0.716 1.081) 1.821 4.696 ( -1.114 2.198 1.150) 2.720 4.718 ( -1.390 0.136 0.932) 1.679 4.986 ( 1.243 4.174 0.104) 4.356 5.011 ( -0.956 5.382 -0.017) 5.466 5.056 ( 1.828 -2.358 -0.620) 3.047 5.088 ( -1.082 -2.111 -0.922) 2.545 5.293 ( 1.402 4.297 -0.083) 4.520 5.318 ( 0.244 3.436 -1.194) 3.646 5.360 ( 0.113 -0.612 -0.353) 0.716 5.394 ( -2.018 -2.281 -1.844) 3.561 5.650 ( 0.318 5.008 -5.488) 7.436 5.656 ( -0.118 4.678 -5.326) 7.089 5.725 ( 1.409 -2.783 -4.790) 5.716 5.754 ( -1.140 -4.206 -5.324) 6.880 10.211 ( 1.109 2.707 -0.248) 2.935 10.237 ( -1.104 2.771 -0.394) 3.009 10.307 ( 1.186 -6.808 -0.765) 6.953 10.333 ( -1.146 -6.874 -0.867) 7.022 11.541 ( 2.142 9.271 0.244) 9.518 11.597 ( -2.934 5.333 -0.354) 6.097 11.731 ( 1.406 -8.467 0.359) 8.591 11.753 ( -0.726 -12.507 0.312) 12.532 13.636 ( 3.864 6.515 0.664) 7.604 13.694 ( 0.754 4.522 -2.044) 5.019 13.775 ( -0.534 -2.324 0.824) 2.523 13.836 ( -3.962 -4.694 -1.795) 6.399 ======================= Grid point 78 (29/56) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 0.000 17.621) 17.621 0.800 ( 0.000 0.000 18.253) 18.253 0.898 ( 0.000 0.000 13.180) 13.180 1.054 ( 0.000 0.000 -2.071) 2.071 1.503 ( 0.000 0.000 9.779) 9.779 1.577 ( 0.000 0.000 -4.971) 4.971 1.606 ( 0.000 0.000 -5.705) 5.705 1.661 ( 0.000 0.000 26.053) 26.053 1.901 ( 0.000 0.000 16.297) 16.297 2.007 ( 0.000 0.000 5.079) 5.079 2.292 ( 0.000 0.000 -11.122) 11.122 2.414 ( 0.000 0.000 -3.640) 3.640 2.434 ( 0.000 0.000 -4.850) 4.850 2.575 ( 0.000 0.000 -18.958) 18.958 2.678 ( 0.000 0.000 11.201) 11.201 2.735 ( 0.000 0.000 2.693) 2.693 3.047 ( 0.000 0.000 -0.671) 0.671 3.059 ( 0.000 0.000 -0.561) 0.561 3.245 ( 0.000 0.000 -13.679) 13.679 3.255 ( 0.000 0.000 -0.623) 0.623 3.290 ( 0.000 0.000 2.682) 2.682 3.349 ( 0.000 0.000 -6.232) 6.232 3.676 ( 0.000 0.000 -2.435) 2.435 3.727 ( 0.000 0.000 -1.853) 1.853 3.834 ( 0.000 0.000 2.599) 2.599 3.855 ( 0.000 0.000 0.016) 0.016 3.863 ( 0.000 0.000 0.079) 0.079 3.866 ( 0.000 0.000 -0.576) 0.576 3.873 ( 0.000 0.000 0.431) 0.431 3.898 ( 0.000 0.000 -0.162) 0.162 4.008 ( 0.000 0.000 -4.184) 4.184 4.222 ( 0.000 0.000 -3.942) 3.942 4.404 ( 0.000 0.000 -0.229) 0.229 4.420 ( 0.000 0.000 -0.601) 0.601 4.446 ( 0.000 0.000 -1.353) 1.353 4.453 ( 0.000 0.000 -1.440) 1.440 4.559 ( 0.000 0.000 2.691) 2.691 4.723 ( 0.000 0.000 -14.476) 14.476 4.884 ( 0.000 0.000 -6.004) 6.004 5.051 ( 0.000 0.000 -6.409) 6.409 5.111 ( 0.000 0.000 1.223) 1.223 5.170 ( 0.000 0.000 -4.542) 4.542 5.404 ( 0.000 0.000 7.295) 7.295 5.454 ( 0.000 0.000 2.548) 2.548 5.631 ( 0.000 0.000 1.301) 1.301 5.634 ( 0.000 0.000 3.046) 3.046 6.200 ( 0.000 0.000 8.842) 8.842 6.420 ( 0.000 0.000 -0.561) 0.561 10.106 ( 0.000 0.000 0.952) 0.952 10.116 ( 0.000 0.000 0.698) 0.698 11.224 ( 0.000 0.000 1.550) 1.550 11.278 ( 0.000 0.000 0.027) 0.027 11.913 ( 0.000 0.000 13.394) 13.394 12.074 ( 0.000 0.000 -0.251) 0.251 12.081 ( 0.000 0.000 -0.472) 0.472 12.555 ( 0.000 0.000 -10.859) 10.859 12.998 ( 0.000 0.000 4.502) 4.502 13.486 ( 0.000 0.000 -10.814) 10.814 13.872 ( 0.000 0.000 3.586) 3.586 14.032 ( 0.000 0.000 -6.424) 6.424 ======================= Grid point 79 (30/56) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 8.263 0.000 10.729) 13.542 0.826 ( 2.227 0.000 16.834) 16.981 0.875 ( -2.075 0.000 14.309) 14.459 0.982 ( -6.382 0.000 1.521) 6.561 1.519 ( 2.094 0.000 11.932) 12.114 1.584 ( 0.607 0.000 -5.114) 5.150 1.595 ( -4.766 0.000 16.793) 17.457 1.599 ( -0.655 0.000 -5.479) 5.518 1.981 ( 7.665 0.000 21.884) 23.188 2.087 ( 1.822 0.000 11.686) 11.828 2.365 ( 5.901 0.000 -10.901) 12.396 2.419 ( 0.434 0.000 -3.969) 3.992 2.429 ( -0.417 0.000 -4.573) 4.592 2.507 ( -6.325 0.000 -16.062) 17.262 2.582 ( -2.354 0.000 3.813) 4.481 2.670 ( -6.725 0.000 -0.679) 6.759 3.050 ( 0.272 0.000 -0.651) 0.706 3.056 ( -0.263 0.000 -0.596) 0.651 3.229 ( 1.004 0.000 -5.904) 5.989 3.260 ( -0.945 0.000 -0.978) 1.360 3.355 ( 3.293 0.000 -6.121) 6.950 3.378 ( 1.326 0.000 -4.022) 4.235 3.664 ( 0.954 0.000 -2.007) 2.222 3.718 ( -2.553 0.000 -5.753) 6.295 3.834 ( 3.273 0.000 3.471) 4.771 3.857 ( 0.218 0.000 0.139) 0.258 3.862 ( -0.214 0.000 0.259) 0.336 3.878 ( 0.569 0.000 0.084) 0.575 3.891 ( -0.586 0.000 -0.101) 0.594 3.945 ( -5.217 0.000 -2.338) 5.717 3.978 ( 7.348 0.000 -0.962) 7.411 4.129 ( -6.738 0.000 -1.880) 6.995 4.408 ( 0.320 0.000 -0.316) 0.449 4.416 ( -0.347 0.000 -0.499) 0.608 4.449 ( 0.170 0.000 -1.386) 1.396 4.452 ( -0.130 0.000 -1.427) 1.433 4.690 ( 8.771 0.000 -1.440) 8.889 4.758 ( 2.392 0.000 -11.938) 12.175 4.866 ( -1.163 0.000 -9.253) 9.326 4.956 ( -7.887 0.000 -4.895) 9.282 5.127 ( 3.153 0.000 -0.759) 3.243 5.186 ( -0.938 0.000 -2.728) 2.885 5.384 ( -0.842 0.000 5.864) 5.924 5.404 ( -2.706 0.000 4.467) 5.223 5.671 ( 2.785 0.000 2.183) 3.539 5.685 ( 2.015 0.000 1.959) 2.810 6.217 ( 2.421 0.000 8.442) 8.782 6.323 ( -7.089 0.000 4.362) 8.324 10.109 ( 0.210 0.000 0.889) 0.913 10.113 ( -0.210 0.000 0.762) 0.790 11.237 ( 1.104 0.000 1.339) 1.735 11.263 ( -1.265 0.000 0.656) 1.425 11.982 ( 7.161 0.000 11.314) 13.390 12.075 ( 0.169 0.000 -0.307) 0.350 12.079 ( -0.168 0.000 -0.417) 0.450 12.230 ( -17.052 0.000 5.208) 17.830 13.342 ( 17.085 0.000 -11.685) 20.698 13.508 ( -0.158 0.000 -12.237) 12.238 13.865 ( 0.948 0.000 2.397) 2.578 13.959 ( -6.193 0.000 -4.390) 7.591 ======================= Grid point 81 (31/56) ======================= q-point: ( 0.00 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.000 7.345 15.237) 16.915 0.939 ( 0.000 9.381 8.952) 12.967 1.057 ( 0.000 4.464 6.922) 8.237 1.131 ( 0.000 19.537 10.615) 22.235 1.545 ( 0.000 4.402 6.690) 8.008 1.694 ( 0.000 9.546 4.717) 10.648 1.758 ( 0.000 15.706 -4.593) 16.364 1.841 ( 0.000 15.210 13.097) 20.072 1.877 ( 0.000 -0.569 16.179) 16.189 1.971 ( 0.000 -2.420 1.949) 3.107 2.295 ( 0.000 1.421 -9.655) 9.759 2.431 ( 0.000 1.326 -5.852) 6.001 2.479 ( 0.000 2.469 0.983) 2.657 2.604 ( 0.000 2.800 -13.513) 13.800 2.708 ( 0.000 5.289 6.123) 8.091 2.760 ( 0.000 2.900 2.079) 3.568 3.079 ( 0.000 2.498 -4.257) 4.935 3.115 ( 0.000 1.525 -3.794) 4.090 3.221 ( 0.000 -0.321 -10.367) 10.372 3.265 ( 0.000 -0.279 2.483) 2.499 3.359 ( 0.000 8.851 2.809) 9.286 3.376 ( 0.000 4.792 -2.240) 5.289 3.650 ( 0.000 -1.304 -1.602) 2.065 3.690 ( 0.000 -2.470 -1.570) 2.927 3.805 ( 0.000 -2.494 1.367) 2.845 3.838 ( 0.000 -2.615 -0.570) 2.676 3.851 ( 0.000 -0.978 -0.395) 1.054 3.964 ( 0.000 9.425 0.310) 9.430 3.978 ( 0.000 7.291 0.297) 7.298 4.049 ( 0.000 13.605 -1.773) 13.720 4.130 ( 0.000 9.469 -3.044) 9.946 4.204 ( 0.000 -1.412 -2.884) 3.211 4.459 ( 0.000 4.280 0.902) 4.374 4.472 ( 0.000 4.533 -2.051) 4.976 4.515 ( 0.000 5.951 -1.195) 6.070 4.524 ( 0.000 7.614 -2.416) 7.988 4.622 ( 0.000 7.274 -2.270) 7.620 4.738 ( 0.000 1.513 -13.181) 13.267 4.870 ( 0.000 -1.342 -5.205) 5.375 5.045 ( 0.000 -0.874 -6.074) 6.137 5.099 ( 0.000 -0.998 0.909) 1.350 5.145 ( 0.000 -2.242 -3.727) 4.349 5.379 ( 0.000 -2.278 5.446) 5.903 5.410 ( 0.000 -4.274 1.992) 4.716 5.585 ( 0.000 -4.376 1.545) 4.641 5.593 ( 0.000 -4.069 2.641) 4.851 6.097 ( 0.000 -9.535 7.532) 12.151 6.229 ( 0.000 -16.366 2.466) 16.550 10.263 ( 0.000 13.010 -1.356) 13.081 10.315 ( 0.000 16.601 -5.049) 17.352 11.200 ( 0.000 -2.563 2.150) 3.345 11.270 ( 0.000 -1.216 -0.128) 1.223 11.519 ( 0.000 -23.967 6.096) 24.730 11.706 ( 0.000 -26.142 -2.286) 26.242 12.375 ( 0.000 13.057 3.507) 13.520 12.761 ( 0.000 12.298 -5.830) 13.610 12.985 ( 0.000 -0.012 6.346) 6.346 13.424 ( 0.000 -7.067 -10.802) 12.908 13.875 ( 0.000 0.288 2.768) 2.783 13.951 ( 0.000 -6.333 -1.550) 6.520 ======================= Grid point 82 (32/56) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 5.084 4.659 10.480) 12.545 0.926 ( -2.926 4.072 4.402) 6.672 1.047 ( 1.252 12.613 13.731) 18.687 1.103 ( -2.752 17.181 11.373) 20.787 1.556 ( 1.705 4.635 7.686) 9.136 1.627 ( -4.706 5.917 7.649) 10.755 1.768 ( 0.621 14.977 -3.273) 15.343 1.787 ( -1.526 13.511 -0.109) 13.597 1.985 ( 7.522 2.978 20.778) 22.297 2.068 ( 3.051 -0.076 8.889) 9.399 2.355 ( 4.567 0.448 -10.907) 11.833 2.406 ( -1.397 -0.487 -5.641) 5.832 2.468 ( -0.512 1.964 0.158) 2.036 2.539 ( -5.688 2.360 -8.375) 10.396 2.666 ( -1.595 8.161 0.482) 8.329 2.700 ( -4.155 4.846 -1.540) 6.566 3.108 ( 2.197 4.052 -2.923) 5.458 3.138 ( 0.706 5.694 -1.148) 5.852 3.196 ( -0.168 -2.300 -6.100) 6.521 3.242 ( -2.573 -1.268 -0.431) 2.901 3.375 ( 1.921 3.519 -2.282) 4.613 3.400 ( 0.239 3.350 -1.185) 3.562 3.650 ( 1.154 -0.454 -2.157) 2.488 3.684 ( -1.232 -2.108 -3.925) 4.623 3.788 ( 0.150 -1.611 2.697) 3.145 3.816 ( -1.476 -2.356 0.479) 2.821 3.956 ( 4.831 0.978 -1.767) 5.237 3.968 ( 0.559 8.406 -0.493) 8.439 3.981 ( 2.094 6.314 1.851) 6.905 4.063 ( 1.281 12.955 -1.612) 13.118 4.101 ( -2.568 10.195 -1.722) 10.653 4.120 ( -6.158 -0.069 -1.698) 6.388 4.471 ( 0.557 4.655 -1.537) 4.934 4.477 ( 0.120 4.865 -1.803) 5.189 4.517 ( 0.216 7.383 -1.803) 7.603 4.523 ( -0.227 7.703 -2.421) 8.077 4.713 ( 6.871 2.805 -2.263) 7.759 4.769 ( 2.209 1.239 -10.992) 11.280 4.857 ( -0.798 -0.813 -8.469) 8.545 4.946 ( -7.493 -1.009 -4.499) 8.798 5.116 ( 2.716 -0.997 -0.795) 3.001 5.167 ( -0.657 -1.806 -2.194) 2.917 5.354 ( -1.239 -2.985 4.154) 5.263 5.366 ( -2.172 -3.407 3.669) 5.458 5.625 ( 2.700 -4.470 1.991) 5.589 5.640 ( 1.872 -4.430 1.769) 5.124 6.102 ( 1.116 -10.533 7.435) 12.940 6.166 ( -4.605 -13.781 5.162) 15.420 10.274 ( 0.983 13.904 -1.945) 14.074 10.299 ( -1.302 15.724 -3.715) 16.209 11.219 ( 1.690 -1.702 1.749) 2.968 11.256 ( -1.445 -0.750 0.610) 1.739 11.533 ( 1.956 -25.550 5.009) 26.109 11.617 ( -5.901 -27.101 1.719) 27.790 12.445 ( 5.659 16.796 2.731) 17.933 12.590 ( -8.597 17.898 1.673) 19.926 13.245 ( 14.277 -8.431 -6.441) 17.788 13.419 ( -2.351 -9.339 -10.905) 14.548 13.860 ( -0.268 -0.239 2.396) 2.423 13.903 ( -3.683 -3.995 -0.187) 5.437 ======================= Grid point 84 (33/56) ======================= q-point: ( 0.00 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 16.262 10.786) 19.514 1.079 ( 0.000 8.647 2.405) 8.976 1.275 ( 0.000 13.730 15.539) 20.736 1.488 ( 0.000 14.412 10.534) 17.851 1.638 ( 0.000 2.949 1.496) 3.306 1.833 ( 0.000 -0.197 -0.020) 0.198 1.925 ( 0.000 11.073 7.929) 13.619 2.035 ( 0.000 12.247 2.220) 12.446 2.152 ( 0.000 20.808 -0.725) 20.821 2.190 ( 0.000 18.840 5.060) 19.508 2.368 ( 0.000 6.695 -3.327) 7.476 2.465 ( 0.000 2.527 -6.469) 6.946 2.528 ( 0.000 4.272 3.456) 5.495 2.662 ( 0.000 2.878 -6.072) 6.720 2.840 ( 0.000 4.376 1.104) 4.513 2.880 ( 0.000 10.502 3.628) 11.112 3.070 ( 0.000 -3.735 -8.786) 9.547 3.158 ( 0.000 6.311 -8.222) 10.365 3.238 ( 0.000 0.497 -6.853) 6.871 3.252 ( 0.000 -0.668 2.982) 3.056 3.546 ( 0.000 9.930 2.417) 10.220 3.552 ( 0.000 5.396 2.502) 5.948 3.639 ( 0.000 1.212 -2.011) 2.348 3.679 ( 0.000 3.276 1.177) 3.481 3.754 ( 0.000 -2.314 0.011) 2.314 3.782 ( 0.000 -1.030 -1.512) 1.830 3.833 ( 0.000 -1.012 1.374) 1.707 4.114 ( 0.000 2.824 -3.303) 4.346 4.156 ( 0.000 8.841 2.745) 9.258 4.225 ( 0.000 7.738 1.566) 7.895 4.291 ( 0.000 9.887 -1.464) 9.994 4.304 ( 0.000 8.841 1.299) 8.935 4.558 ( 0.000 6.296 4.135) 7.532 4.562 ( 0.000 4.107 -3.395) 5.329 4.650 ( 0.000 6.426 -0.372) 6.437 4.698 ( 0.000 8.812 -6.386) 10.883 4.778 ( 0.000 2.714 -8.058) 8.503 4.801 ( 0.000 8.581 -6.083) 10.518 4.846 ( 0.000 -0.467 -2.813) 2.851 4.993 ( 0.000 -4.511 -2.572) 5.192 5.081 ( 0.000 -0.617 -0.108) 0.626 5.118 ( 0.000 0.103 -3.900) 3.901 5.314 ( 0.000 -4.694 0.394) 4.711 5.335 ( 0.000 -1.816 0.908) 2.031 5.487 ( 0.000 -4.937 0.352) 4.949 5.490 ( 0.000 -6.008 1.214) 6.129 5.881 ( 0.000 -11.652 3.949) 12.303 5.910 ( 0.000 -14.451 1.355) 14.514 10.507 ( 0.000 9.400 -3.403) 9.996 10.558 ( 0.000 5.546 -5.218) 7.615 11.032 ( 0.000 -18.915 2.687) 19.105 11.100 ( 0.000 -18.475 -0.568) 18.483 11.192 ( 0.000 -3.994 2.304) 4.611 11.398 ( 0.000 -1.171 -6.179) 6.289 12.458 ( 0.000 -4.235 1.217) 4.407 12.908 ( 0.000 -0.597 -10.757) 10.773 13.066 ( 0.000 8.387 9.416) 12.610 13.244 ( 0.000 -6.677 1.647) 6.877 13.865 ( 0.000 -2.021 1.814) 2.715 13.885 ( 0.000 0.775 0.585) 0.971 ======================= Grid point 85 (34/56) ======================= q-point: ( 0.33 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 1.238 14.015 8.726) 16.556 1.054 ( -1.948 10.256 4.441) 11.345 1.322 ( 4.239 13.823 14.128) 20.215 1.426 ( -5.058 13.908 11.454) 18.714 1.652 ( 1.795 2.877 2.478) 4.200 1.727 ( -5.442 3.124 3.379) 7.127 2.025 ( 4.366 12.669 3.811) 13.932 2.065 ( 0.664 14.473 1.785) 14.598 2.185 ( 4.421 15.989 2.024) 16.712 2.237 ( 2.126 17.553 4.842) 18.332 2.399 ( 2.032 4.106 -6.658) 8.082 2.427 ( -2.387 3.138 -5.454) 6.730 2.518 ( -0.363 4.506 3.016) 5.434 2.585 ( -6.063 2.921 -3.643) 7.653 2.832 ( 0.732 7.620 -0.374) 7.664 2.868 ( -1.742 10.164 0.533) 10.326 3.110 ( 3.678 -3.308 -6.340) 8.041 3.172 ( -0.235 1.676 -5.365) 5.625 3.221 ( -0.891 1.112 -4.514) 4.733 3.239 ( -1.264 1.413 -0.348) 1.928 3.492 ( -1.590 3.964 0.913) 4.367 3.510 ( -3.177 7.881 2.460) 8.846 3.655 ( 2.112 -0.127 -1.728) 2.732 3.693 ( -1.103 5.123 -0.513) 5.265 3.769 ( 1.720 0.357 1.593) 2.371 3.789 ( -0.225 -0.595 0.962) 1.153 3.931 ( 7.458 -1.039 -1.957) 7.781 4.069 ( -4.810 -0.062 -3.211) 5.784 4.164 ( 0.823 9.620 2.621) 10.005 4.191 ( -1.916 9.888 2.117) 10.292 4.300 ( 0.181 10.134 -0.656) 10.156 4.302 ( -0.095 10.263 1.097) 10.321 4.560 ( 0.418 4.498 -0.467) 4.542 4.565 ( 0.026 3.831 -1.970) 4.308 4.679 ( 2.013 7.123 -0.940) 7.461 4.707 ( -0.058 9.461 -4.295) 10.390 4.792 ( 1.344 3.169 -5.122) 6.171 4.817 ( 1.620 4.665 -5.612) 7.475 4.841 ( -0.058 -0.384 -5.743) 5.756 4.921 ( -5.122 -1.141 -2.874) 5.983 5.098 ( 1.531 -0.701 -0.766) 1.850 5.130 ( -0.377 -1.515 -1.256) 2.004 5.278 ( -0.904 -3.928 0.378) 4.049 5.303 ( -2.313 -2.708 0.345) 3.578 5.521 ( 2.204 -5.352 0.308) 5.796 5.532 ( 1.715 -6.038 0.250) 6.281 5.871 ( -0.241 -11.887 3.779) 12.476 5.889 ( -1.578 -12.964 2.689) 13.334 10.522 ( 1.285 8.774 -3.956) 9.710 10.548 ( -0.968 6.806 -4.873) 8.426 11.057 ( 2.151 -20.766 1.742) 20.950 11.093 ( -0.897 -20.414 -0.027) 20.434 11.204 ( 1.731 -1.170 1.713) 2.702 11.296 ( -6.919 0.186 -1.618) 7.108 12.609 ( 11.295 -2.140 -3.159) 11.922 12.815 ( -7.712 1.560 -6.872) 10.447 13.137 ( 4.901 0.874 5.426) 7.364 13.220 ( -2.579 -5.752 2.665) 6.845 13.853 ( -0.432 -0.643 1.463) 1.655 13.866 ( -1.411 0.395 0.731) 1.638 ======================= Grid point 87 (35/56) ======================= q-point: ( 0.00 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.000 13.043 4.106) 13.674 1.349 ( 0.000 18.088 6.367) 19.176 1.536 ( 0.000 12.623 12.414) 17.704 1.658 ( 0.000 0.743 2.545) 2.651 1.699 ( 0.000 8.461 8.082) 11.701 1.798 ( 0.000 -1.731 0.107) 1.734 2.212 ( 0.000 14.462 1.552) 14.545 2.246 ( 0.000 7.491 2.379) 7.860 2.447 ( 0.000 8.627 -6.230) 10.641 2.528 ( 0.000 8.967 1.934) 9.173 2.545 ( 0.000 13.343 -5.512) 14.437 2.595 ( 0.000 12.413 0.377) 12.418 2.715 ( 0.000 2.860 -3.718) 4.691 2.728 ( 0.000 17.584 3.940) 18.020 2.919 ( 0.000 4.236 -2.186) 4.766 3.003 ( 0.000 -3.014 -8.742) 9.247 3.055 ( 0.000 6.418 4.853) 8.047 3.208 ( 0.000 -1.980 -0.869) 2.163 3.234 ( 0.000 -0.728 -2.737) 2.832 3.330 ( 0.000 7.067 -2.864) 7.625 3.557 ( 0.000 -1.410 -0.189) 1.423 3.616 ( 0.000 0.906 -2.435) 2.598 3.651 ( 0.000 -2.901 1.073) 3.093 3.721 ( 0.000 0.039 -0.786) 0.787 3.794 ( 0.000 8.039 1.169) 8.123 3.810 ( 0.000 0.432 3.951) 3.974 3.915 ( 0.000 6.704 -2.156) 7.042 4.139 ( 0.000 3.743 -2.494) 4.498 4.326 ( 0.000 8.598 3.418) 9.252 4.420 ( 0.000 9.550 3.448) 10.154 4.431 ( 0.000 6.579 0.338) 6.588 4.484 ( 0.000 8.122 3.990) 9.049 4.613 ( 0.000 0.833 -1.833) 2.013 4.682 ( 0.000 4.188 4.093) 5.856 4.703 ( 0.000 0.464 0.616) 0.771 4.784 ( 0.000 -0.885 -5.755) 5.823 4.831 ( 0.000 0.497 1.928) 1.991 4.875 ( 0.000 0.709 -2.082) 2.200 4.897 ( 0.000 6.368 -1.102) 6.463 4.989 ( 0.000 5.352 -0.349) 5.363 5.084 ( 0.000 1.172 -1.389) 1.818 5.121 ( 0.000 -0.637 -1.869) 1.975 5.254 ( 0.000 -1.355 -1.968) 2.390 5.319 ( 0.000 0.111 -2.735) 2.738 5.386 ( 0.000 -3.880 -1.492) 4.157 5.422 ( 0.000 -1.548 -3.306) 3.650 5.683 ( 0.000 -7.827 -0.871) 7.875 5.717 ( 0.000 -5.056 -5.949) 7.807 10.507 ( 0.000 -9.156 1.185) 9.232 10.548 ( 0.000 -6.484 0.995) 6.560 10.716 ( 0.000 -10.607 -4.100) 11.372 10.801 ( 0.000 -10.781 -5.026) 11.895 11.184 ( 0.000 1.935 2.261) 2.976 11.443 ( 0.000 3.179 -7.635) 8.270 12.294 ( 0.000 -10.816 1.911) 10.984 12.685 ( 0.000 -17.199 -10.309) 20.052 13.250 ( 0.000 9.427 8.758) 12.867 13.286 ( 0.000 7.008 7.478) 10.249 13.852 ( 0.000 0.112 0.741) 0.749 13.900 ( 0.000 0.558 -1.972) 2.050 ======================= Grid point 88 (36/56) ======================= q-point: ( 0.33 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.676 14.271 4.511) 14.982 1.328 ( -1.654 16.743 5.625) 17.740 1.569 ( 2.673 11.234 10.471) 15.588 1.633 ( -3.273 6.423 9.028) 11.553 1.681 ( 2.111 2.784 1.711) 3.890 1.767 ( -4.346 2.465 5.646) 7.539 2.247 ( 6.720 8.119 -2.396) 10.808 2.345 ( 2.561 12.780 -1.116) 13.082 2.476 ( -3.432 6.811 -0.896) 7.679 2.493 ( -1.849 10.101 1.777) 10.421 2.509 ( 3.656 8.437 -4.819) 10.381 2.604 ( -2.533 12.696 -4.309) 13.645 2.682 ( -0.003 8.619 -0.501) 8.634 2.713 ( -1.455 16.230 3.526) 16.672 2.936 ( 1.933 3.631 -2.489) 4.808 2.996 ( -2.861 0.742 -3.716) 4.748 3.075 ( 3.589 1.196 -1.046) 3.925 3.157 ( -3.614 -2.217 -3.479) 5.485 3.254 ( 1.630 0.866 0.349) 1.878 3.303 ( -2.517 4.575 -0.533) 5.249 3.552 ( -0.160 3.479 -1.345) 3.734 3.568 ( -1.026 -0.307 -0.936) 1.422 3.702 ( 1.777 2.814 2.329) 4.062 3.757 ( -3.215 1.352 3.493) 4.936 3.781 ( 3.920 -0.459 -0.316) 3.959 3.826 ( 0.756 3.838 0.651) 3.966 3.961 ( 4.867 3.577 -4.364) 7.452 4.085 ( -5.226 3.206 -3.780) 7.202 4.340 ( 1.311 8.629 3.124) 9.271 4.377 ( -2.178 8.591 2.375) 9.176 4.467 ( 1.492 7.707 2.332) 8.189 4.485 ( -0.236 7.805 3.307) 8.480 4.616 ( 0.572 1.486 -0.770) 1.768 4.646 ( -2.367 3.448 0.984) 4.296 4.739 ( 3.808 -0.016 1.153) 3.979 4.813 ( 1.018 -1.348 -2.649) 3.142 4.820 ( -1.673 1.836 1.883) 3.117 4.840 ( -2.042 0.869 -1.705) 2.798 4.928 ( 2.579 6.756 -2.481) 7.645 4.975 ( -1.496 6.287 -1.564) 6.649 5.087 ( 0.566 -0.383 0.824) 1.071 5.111 ( -1.321 -0.896 0.683) 1.736 5.233 ( 0.276 -0.302 -3.924) 3.946 5.277 ( -3.134 0.539 -4.289) 5.339 5.425 ( 2.464 -4.453 -1.452) 5.292 5.445 ( 0.689 -2.804 -3.292) 4.379 5.687 ( 0.515 -6.417 -1.866) 6.703 5.705 ( -0.994 -5.192 -4.436) 6.901 10.517 ( 0.919 -8.791 1.194) 8.919 10.538 ( -0.908 -7.563 1.128) 7.700 10.739 ( 2.037 -10.381 -4.643) 11.553 10.782 ( -1.721 -10.609 -5.049) 11.875 11.225 ( 4.064 2.725 0.829) 4.963 11.347 ( -7.029 3.472 -3.633) 8.641 12.429 ( 10.332 -12.997 -2.265) 16.757 12.618 ( -6.599 -16.152 -7.838) 19.127 13.262 ( 1.032 8.849 8.370) 12.224 13.281 ( -0.606 7.758 7.748) 10.981 13.853 ( 0.412 0.259 -0.119) 0.501 13.878 ( -1.708 0.493 -1.511) 2.333 ======================= Grid point 90 (37/56) ======================= q-point: ( 0.00 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.000 11.646 2.448) 11.900 1.633 ( 0.000 6.144 2.076) 6.485 1.691 ( 0.000 0.860 4.191) 4.279 1.716 ( 0.000 8.095 -0.610) 8.118 1.833 ( 0.000 7.596 5.408) 9.324 1.839 ( 0.000 7.240 6.556) 9.767 2.345 ( 0.000 3.830 2.790) 4.739 2.423 ( 0.000 7.161 1.889) 7.406 2.607 ( 0.000 7.878 -2.988) 8.426 2.619 ( 0.000 3.922 0.803) 4.003 2.741 ( 0.000 4.541 -0.793) 4.610 2.795 ( 0.000 7.952 -4.643) 9.208 2.861 ( 0.000 10.979 -2.756) 11.319 2.956 ( 0.000 -1.315 -8.358) 8.461 2.995 ( 0.000 2.221 -4.817) 5.305 3.025 ( 0.000 8.045 -4.265) 9.106 3.117 ( 0.000 1.260 3.528) 3.746 3.152 ( 0.000 -3.186 -3.614) 4.818 3.233 ( 0.000 1.214 7.328) 7.428 3.354 ( 0.000 -4.816 0.873) 4.895 3.549 ( 0.000 2.444 0.893) 2.602 3.630 ( 0.000 0.439 -3.084) 3.115 3.681 ( 0.000 4.182 0.668) 4.235 3.758 ( 0.000 2.735 -1.745) 3.244 3.783 ( 0.000 1.538 5.409) 5.623 3.951 ( 0.000 -0.303 -3.022) 3.037 3.985 ( 0.000 8.757 2.127) 9.012 4.258 ( 0.000 5.734 -4.797) 7.476 4.488 ( 0.000 7.710 4.627) 8.992 4.552 ( 0.000 5.527 1.553) 5.741 4.563 ( 0.000 4.801 3.786) 6.114 4.613 ( 0.000 5.216 5.167) 7.342 4.615 ( 0.000 0.683 1.455) 1.608 4.647 ( 0.000 -3.857 -1.836) 4.271 4.705 ( 0.000 -0.261 3.528) 3.538 4.776 ( 0.000 -1.204 2.814) 3.061 4.861 ( 0.000 3.332 4.834) 5.871 4.915 ( 0.000 2.368 -0.262) 2.382 4.996 ( 0.000 3.299 -0.240) 3.308 5.077 ( 0.000 1.770 3.555) 3.971 5.114 ( 0.000 2.357 -3.290) 4.048 5.126 ( 0.000 2.966 0.898) 3.099 5.272 ( 0.000 3.276 -6.311) 7.111 5.311 ( 0.000 0.026 -0.495) 0.496 5.386 ( 0.000 2.898 -7.976) 8.486 5.403 ( 0.000 -0.870 -4.484) 4.567 5.604 ( 0.000 -0.668 -5.432) 5.473 5.681 ( 0.000 -0.093 -9.905) 9.905 10.317 ( 0.000 -8.494 1.313) 8.595 10.363 ( 0.000 -8.949 0.985) 9.004 10.565 ( 0.000 -7.451 -3.594) 8.272 10.626 ( 0.000 -8.463 -3.912) 9.323 11.248 ( 0.000 4.463 1.557) 4.727 11.495 ( 0.000 2.280 -6.548) 6.934 12.078 ( 0.000 -10.934 2.696) 11.261 12.349 ( 0.000 -16.773 -4.761) 17.435 13.413 ( 0.000 7.372 6.828) 10.049 13.427 ( 0.000 6.941 3.849) 7.937 13.852 ( 0.000 -0.327 -0.037) 0.329 13.900 ( 0.000 -0.663 -3.746) 3.804 ======================= Grid point 91 (38/56) ======================= q-point: ( 0.33 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 1.725 11.438 2.158) 11.766 1.615 ( -2.605 10.050 2.007) 10.575 1.669 ( 0.597 1.066 1.400) 1.858 1.705 ( -1.852 3.449 1.405) 4.160 1.818 ( 1.924 9.596 7.545) 12.358 1.870 ( -1.350 7.516 8.667) 11.551 2.355 ( 5.170 4.176 -2.399) 7.066 2.499 ( -3.625 3.078 -1.967) 5.146 2.588 ( 3.028 6.468 3.475) 7.942 2.655 ( 4.071 6.839 -1.470) 8.093 2.672 ( -3.230 7.332 -0.131) 8.013 2.776 ( -4.762 5.772 -1.175) 7.574 2.885 ( 2.643 8.502 -5.129) 10.275 2.936 ( -2.031 1.821 -7.571) 8.048 3.011 ( 1.701 4.042 -3.510) 5.617 3.037 ( 0.426 7.347 -3.325) 8.076 3.082 ( -1.504 -1.340 -1.432) 2.472 3.110 ( -2.813 -1.964 -2.408) 4.192 3.273 ( 2.701 0.536 6.170) 6.756 3.329 ( -2.290 -1.941 3.829) 4.865 3.578 ( 2.303 2.130 0.332) 3.155 3.618 ( -1.182 2.304 -1.218) 2.862 3.724 ( 2.544 -0.099 0.411) 2.579 3.758 ( -0.965 -0.758 0.643) 1.385 3.814 ( 3.846 5.288 2.547) 7.018 3.906 ( -4.060 3.639 1.107) 5.563 4.035 ( 5.204 5.083 -3.550) 8.094 4.175 ( -6.914 4.597 -5.307) 9.854 4.498 ( 0.982 7.213 3.671) 8.152 4.526 ( -1.597 6.606 2.704) 7.315 4.581 ( 1.041 3.615 3.533) 5.161 4.598 ( -0.594 3.804 3.725) 5.358 4.645 ( 1.652 2.457 2.364) 3.789 4.671 ( 0.076 0.090 2.532) 2.535 4.708 ( 1.878 -2.412 0.757) 3.150 4.761 ( -1.835 -2.810 1.970) 3.891 4.867 ( 0.668 3.340 3.950) 5.216 4.892 ( -1.612 3.033 1.392) 3.706 5.028 ( 2.481 2.520 -1.365) 3.790 5.073 ( -1.714 0.068 -0.587) 1.813 5.091 ( 0.925 4.813 2.891) 5.690 5.127 ( -1.636 3.764 1.238) 4.287 5.272 ( 1.366 3.667 -7.354) 8.331 5.316 ( -1.778 2.152 -5.824) 6.459 5.374 ( 0.966 0.351 -3.646) 3.788 5.400 ( -0.804 -1.573 -3.727) 4.125 5.632 ( 2.021 -0.238 -6.805) 7.103 5.668 ( -1.289 -0.056 -8.924) 9.017 10.328 ( 0.957 -8.576 1.275) 8.723 10.350 ( -1.050 -8.793 1.124) 8.927 10.582 ( 1.427 -7.803 -3.816) 8.803 10.612 ( -1.241 -8.297 -3.951) 9.273 11.293 ( 4.290 4.222 0.151) 6.020 11.411 ( -6.337 3.201 -3.526) 7.927 12.172 ( 7.100 -12.926 0.002) 14.747 12.301 ( -4.593 -15.789 -3.333) 16.778 13.424 ( 0.915 7.596 6.081) 9.773 13.435 ( 0.170 7.527 4.909) 8.988 13.851 ( 0.318 -0.649 -1.217) 1.416 13.876 ( -1.816 -0.762 -3.098) 3.671 ======================= Grid point 93 (39/56) ======================= q-point: ( 0.00 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 0.000 -1.736 -0.227) 1.750 1.673 ( 0.000 0.665 -0.855) 1.083 1.708 ( 0.000 3.289 0.457) 3.321 1.777 ( 0.000 -2.094 -0.075) 2.095 2.017 ( 0.000 10.400 6.101) 12.057 2.063 ( 0.000 13.341 1.247) 13.400 2.419 ( 0.000 3.780 0.391) 3.800 2.487 ( 0.000 -0.268 1.923) 1.942 2.695 ( 0.000 4.430 1.240) 4.600 2.733 ( 0.000 4.238 -2.023) 4.696 2.848 ( 0.000 5.846 2.022) 6.186 2.865 ( 0.000 0.465 -2.164) 2.213 2.960 ( 0.000 -4.745 -2.512) 5.369 2.979 ( 0.000 1.311 -6.932) 7.055 3.025 ( 0.000 6.045 -2.353) 6.487 3.034 ( 0.000 -0.662 -4.348) 4.399 3.103 ( 0.000 -2.403 -8.629) 8.957 3.152 ( 0.000 0.623 -0.536) 0.822 3.238 ( 0.000 -1.636 9.163) 9.308 3.242 ( 0.000 -4.918 3.416) 5.988 3.630 ( 0.000 -0.295 -1.571) 1.599 3.634 ( 0.000 4.901 0.809) 4.967 3.722 ( 0.000 -0.332 -0.105) 0.348 3.759 ( 0.000 0.042 0.201) 0.205 3.939 ( 0.000 10.010 0.451) 10.020 3.970 ( 0.000 2.541 0.485) 2.587 4.114 ( 0.000 4.238 3.505) 5.499 4.316 ( 0.000 0.196 -4.937) 4.941 4.588 ( 0.000 2.066 7.001) 7.299 4.591 ( 0.000 -0.190 1.736) 1.746 4.638 ( 0.000 4.502 1.204) 4.660 4.647 ( 0.000 2.656 2.291) 3.508 4.656 ( 0.000 2.416 3.176) 3.991 4.690 ( 0.000 2.470 4.895) 5.482 4.707 ( 0.000 0.626 5.376) 5.413 4.749 ( 0.000 -0.539 2.089) 2.158 4.942 ( 0.000 4.489 2.845) 5.315 4.944 ( 0.000 1.246 1.270) 1.779 5.031 ( 0.000 0.739 -0.697) 1.016 5.082 ( 0.000 0.190 -0.683) 0.709 5.198 ( 0.000 4.243 -1.276) 4.431 5.204 ( 0.000 4.486 0.883) 4.572 5.335 ( 0.000 1.685 -1.092) 2.009 5.342 ( 0.000 2.534 -6.625) 7.093 5.410 ( 0.000 2.649 -5.610) 6.204 5.452 ( 0.000 3.656 -7.913) 8.716 5.609 ( 0.000 0.130 -6.493) 6.494 5.672 ( 0.000 -1.402 -9.515) 9.618 10.204 ( 0.000 -3.080 0.470) 3.115 10.243 ( 0.000 -3.244 -0.263) 3.254 10.415 ( 0.000 -7.735 -1.625) 7.904 10.463 ( 0.000 -8.112 -2.354) 8.447 11.360 ( 0.000 7.239 1.332) 7.361 11.541 ( 0.000 2.825 -4.161) 5.029 11.882 ( 0.000 -9.168 2.470) 9.495 12.040 ( 0.000 -15.068 -1.669) 15.160 13.536 ( 0.000 5.257 4.262) 6.767 13.546 ( 0.000 5.201 0.338) 5.212 13.837 ( 0.000 -1.196 0.078) 1.199 13.874 ( 0.000 -1.969 -4.090) 4.539 ======================= Grid point 94 (40/56) ======================= q-point: ( 0.33 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 0.398 -0.387 -0.057) 0.558 1.670 ( -0.754 0.458 -0.251) 0.917 1.723 ( 1.646 1.967 -0.516) 2.617 1.760 ( -1.525 -0.569 -0.414) 1.680 2.028 ( 1.322 11.393 5.682) 12.799 2.061 ( -1.093 12.018 4.629) 12.925 2.421 ( 3.082 2.137 -2.368) 4.435 2.510 ( -2.379 -1.438 -1.327) 3.081 2.695 ( 1.985 4.848 3.094) 6.084 2.752 ( -0.734 1.667 1.242) 2.204 2.791 ( -0.090 4.998 -1.178) 5.136 2.846 ( -3.013 4.265 -2.589) 5.829 2.979 ( 0.665 1.181 -4.186) 4.400 2.998 ( 1.018 -2.674 1.112) 3.070 3.010 ( -0.436 4.061 -7.460) 8.505 3.031 ( -0.559 -0.913 -3.663) 3.816 3.106 ( 0.808 0.147 -6.276) 6.329 3.134 ( -1.494 1.125 -2.290) 2.957 3.247 ( 1.141 -3.011 6.287) 7.063 3.261 ( 0.431 -4.009 6.461) 7.616 3.635 ( 0.647 1.998 -0.213) 2.111 3.643 ( 0.211 1.703 -0.192) 1.726 3.724 ( 0.433 -0.286 -0.479) 0.707 3.744 ( -1.213 -0.666 -0.532) 1.483 3.955 ( 1.742 7.780 2.423) 8.332 3.986 ( -0.133 5.492 1.100) 5.602 4.130 ( 2.865 3.304 0.361) 4.388 4.237 ( -6.147 1.404 -3.886) 7.406 4.593 ( 1.032 2.214 4.307) 4.952 4.613 ( 0.355 2.039 3.561) 4.119 4.629 ( -0.286 2.120 3.155) 3.812 4.648 ( -0.833 2.003 4.591) 5.078 4.668 ( 2.266 1.151 1.020) 2.739 4.699 ( 0.379 1.456 4.924) 5.149 4.706 ( -0.103 1.698 3.946) 4.297 4.729 ( -1.775 0.427 2.225) 2.879 4.936 ( -0.266 3.292 2.039) 3.881 4.938 ( -0.440 2.561 1.666) 3.087 5.048 ( 1.316 0.406 -1.048) 1.730 5.072 ( -0.879 0.238 -1.005) 1.357 5.203 ( 1.216 5.503 0.710) 5.681 5.223 ( 0.109 4.856 0.143) 4.860 5.325 ( -0.044 1.236 -4.023) 4.209 5.338 ( -0.751 0.572 -4.887) 4.977 5.416 ( 0.605 3.700 -5.707) 6.829 5.435 ( -1.140 4.394 -6.783) 8.162 5.631 ( 1.659 -0.522 -7.469) 7.669 5.661 ( -1.050 -1.205 -8.887) 9.030 10.214 ( 0.870 -3.073 0.366) 3.215 10.234 ( -0.875 -3.143 0.017) 3.262 10.427 ( 1.085 -7.914 -1.950) 8.223 10.451 ( -1.072 -8.089 -2.296) 8.476 11.395 ( 3.246 6.447 0.337) 7.226 11.481 ( -4.578 4.345 -2.143) 6.666 11.937 ( 4.151 -11.163 0.879) 11.942 12.013 ( -2.666 -14.006 -0.921) 14.287 13.555 ( 1.536 5.925 3.299) 6.953 13.566 ( 0.883 5.982 1.892) 6.336 13.824 ( -0.411 -2.068 -1.266) 2.459 13.846 ( -2.084 -2.335 -3.442) 4.652 ======================= Grid point 96 (41/56) ======================= q-point: ( 0.00 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 0.000 0.563 -0.716) 0.911 1.671 ( 0.000 -1.483 -0.799) 1.684 1.716 ( 0.000 -1.964 -1.633) 2.554 1.720 ( 0.000 -0.958 -1.384) 1.683 2.211 ( 0.000 8.584 2.138) 8.847 2.269 ( 0.000 5.519 -2.419) 6.026 2.449 ( 0.000 -1.681 2.549) 3.053 2.465 ( 0.000 -0.074 -0.453) 0.459 2.768 ( 0.000 1.204 -0.725) 1.405 2.784 ( 0.000 4.387 1.829) 4.753 2.835 ( 0.000 -5.000 0.646) 5.042 2.860 ( 0.000 -2.284 0.070) 2.286 2.955 ( 0.000 0.091 -6.222) 6.223 2.961 ( 0.000 2.093 -4.748) 5.188 3.061 ( 0.000 0.477 -3.236) 3.271 3.089 ( 0.000 2.981 -1.154) 3.196 3.117 ( 0.000 2.812 -0.347) 2.833 3.127 ( 0.000 -2.742 -1.054) 2.938 3.177 ( 0.000 -2.047 2.334) 3.104 3.193 ( 0.000 -2.366 5.270) 5.776 3.634 ( 0.000 1.076 -0.770) 1.323 3.669 ( 0.000 -1.862 0.233) 1.877 3.731 ( 0.000 2.263 -1.195) 2.559 3.759 ( 0.000 -0.483 -0.362) 0.603 4.031 ( 0.000 3.165 2.491) 4.027 4.064 ( 0.000 1.166 0.645) 1.332 4.186 ( 0.000 4.842 1.078) 4.961 4.278 ( 0.000 -3.763 -2.773) 4.674 4.604 ( 0.000 0.870 5.689) 5.755 4.609 ( 0.000 0.426 7.522) 7.534 4.675 ( 0.000 0.641 4.709) 4.752 4.678 ( 0.000 0.406 4.602) 4.620 4.706 ( 0.000 1.549 3.793) 4.097 4.715 ( 0.000 0.419 3.788) 3.811 4.735 ( 0.000 1.948 1.428) 2.415 4.755 ( 0.000 0.086 1.127) 1.130 4.981 ( 0.000 2.575 0.782) 2.691 5.023 ( 0.000 0.951 0.475) 1.063 5.029 ( 0.000 1.504 -0.569) 1.608 5.078 ( 0.000 -1.187 -1.162) 1.661 5.257 ( 0.000 1.740 -2.140) 2.758 5.263 ( 0.000 1.226 -1.653) 2.058 5.357 ( 0.000 0.606 -2.628) 2.697 5.362 ( 0.000 0.174 -3.525) 3.530 5.499 ( 0.000 5.111 -7.615) 9.171 5.521 ( 0.000 2.882 -6.486) 7.097 5.595 ( 0.000 -1.250 -6.292) 6.415 5.621 ( 0.000 -3.612 -8.319) 9.069 10.195 ( 0.000 1.924 -0.145) 1.929 10.231 ( 0.000 1.215 -1.124) 1.655 10.283 ( 0.000 -4.905 -0.325) 4.916 10.323 ( 0.000 -5.981 -1.313) 6.124 11.533 ( 0.000 10.557 0.974) 10.602 11.613 ( 0.000 4.667 -1.395) 4.871 11.725 ( 0.000 -6.937 1.019) 7.011 11.765 ( 0.000 -13.231 0.065) 13.231 13.614 ( 0.000 2.577 1.048) 2.782 13.621 ( 0.000 2.079 -1.406) 2.510 13.816 ( 0.000 -0.490 -0.001) 0.490 13.832 ( 0.000 -1.952 -2.496) 3.168 ======================= Grid point 97 (42/56) ======================= q-point: ( 0.33 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 1.387 0.885 -0.970) 1.910 1.678 ( -0.227 0.360 -1.430) 1.491 1.703 ( -0.093 -2.582 -1.060) 2.793 1.717 ( -0.646 -2.337 -1.395) 2.797 2.237 ( 2.381 9.459 2.126) 9.983 2.279 ( -0.377 8.921 0.055) 8.930 2.404 ( -0.574 -3.665 0.121) 3.711 2.450 ( -2.919 -4.899 -0.736) 5.750 2.777 ( 0.877 2.870 0.237) 3.011 2.789 ( 0.104 4.301 0.332) 4.315 2.835 ( 1.436 -1.331 -2.025) 2.817 2.876 ( -1.584 -3.577 -1.704) 4.267 2.965 ( 2.128 1.582 -2.072) 3.365 2.981 ( 1.454 1.875 -0.709) 2.476 3.039 ( -1.144 -0.795 -4.305) 4.525 3.070 ( -2.497 -0.254 -0.299) 2.527 3.119 ( 0.854 2.061 -1.390) 2.629 3.131 ( 0.011 1.463 -1.850) 2.359 3.183 ( 0.606 -3.124 2.615) 4.119 3.195 ( -0.203 -3.094 4.191) 5.213 3.655 ( 1.835 1.392 -0.475) 2.351 3.682 ( 0.787 -0.079 0.523) 0.948 3.709 ( -1.399 0.279 -1.104) 1.804 3.731 ( -2.111 -0.941 -0.289) 2.329 4.066 ( 2.967 4.303 2.091) 5.630 4.104 ( 2.249 3.085 -0.737) 3.888 4.156 ( -1.339 1.451 1.892) 2.734 4.222 ( -4.572 -2.833 -1.658) 5.628 4.620 ( 1.428 1.119 5.698) 5.980 4.630 ( 1.527 0.126 6.369) 6.551 4.656 ( -1.474 0.762 4.822) 5.100 4.665 ( -1.258 -0.045 5.459) 5.603 4.712 ( 0.571 1.772 2.741) 3.314 4.721 ( 0.184 1.343 2.806) 3.116 4.732 ( 0.058 0.702 2.615) 2.708 4.745 ( -0.790 0.115 1.968) 2.123 4.990 ( 0.808 3.173 0.298) 3.288 5.011 ( -1.088 3.754 0.029) 3.909 5.041 ( 1.157 -1.486 -0.765) 2.033 5.065 ( -1.064 -1.441 -1.198) 2.155 5.279 ( 1.916 2.220 -1.746) 3.413 5.287 ( 1.679 1.478 -1.845) 2.900 5.336 ( -1.653 0.205 -2.563) 3.057 5.340 ( -1.701 -0.194 -3.423) 3.827 5.513 ( 0.906 5.323 -7.120) 8.936 5.523 ( -0.016 4.287 -6.566) 7.842 5.600 ( 0.445 -2.640 -6.871) 7.374 5.613 ( -0.670 -3.697 -7.981) 8.821 10.206 ( 0.965 2.082 -0.243) 2.307 10.226 ( -0.679 2.052 -0.682) 2.267 10.289 ( 0.748 -5.842 -0.798) 5.943 10.311 ( -1.063 -6.058 -1.243) 6.274 11.549 ( 1.487 9.471 0.524) 9.601 11.587 ( -1.977 6.677 -0.561) 6.986 11.741 ( 1.089 -9.085 0.589) 9.169 11.759 ( -0.603 -12.076 0.210) 12.093 13.652 ( 3.104 3.838 0.623) 4.975 13.662 ( 2.927 3.367 -0.772) 4.528 13.778 ( -2.708 -2.043 -0.507) 3.430 13.792 ( -3.241 -2.877 -2.239) 4.878 ======================= Grid point 117 (43/56) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 0.000 12.044) 12.044 1.107 ( 0.000 0.000 3.838) 3.838 1.126 ( 0.000 0.000 12.855) 12.855 1.154 ( 0.000 0.000 10.495) 10.495 1.448 ( 0.000 0.000 -7.069) 7.069 1.462 ( 0.000 0.000 -7.829) 7.829 1.571 ( 0.000 0.000 1.591) 1.591 1.681 ( 0.000 0.000 -8.905) 8.905 2.079 ( 0.000 0.000 -3.638) 3.638 2.165 ( 0.000 0.000 -8.412) 8.412 2.350 ( 0.000 0.000 -2.028) 2.028 2.353 ( 0.000 0.000 -2.453) 2.453 2.361 ( 0.000 0.000 14.137) 14.137 2.451 ( 0.000 0.000 17.466) 17.466 2.819 ( 0.000 0.000 4.567) 4.567 2.865 ( 0.000 0.000 2.503) 2.503 2.987 ( 0.000 0.000 -6.583) 6.583 3.042 ( 0.000 0.000 0.130) 0.130 3.048 ( 0.000 0.000 -0.455) 0.455 3.139 ( 0.000 0.000 -11.362) 11.362 3.339 ( 0.000 0.000 5.533) 5.533 3.371 ( 0.000 0.000 4.060) 4.060 3.571 ( 0.000 0.000 -5.278) 5.278 3.620 ( 0.000 0.000 -8.733) 8.733 3.857 ( 0.000 0.000 0.182) 0.182 3.857 ( 0.000 0.000 1.017) 1.017 3.861 ( 0.000 0.000 -0.193) 0.193 3.884 ( 0.000 0.000 0.553) 0.553 3.893 ( 0.000 0.000 -0.354) 0.354 3.896 ( 0.000 0.000 -0.921) 0.921 3.971 ( 0.000 0.000 4.490) 4.490 4.114 ( 0.000 0.000 -7.203) 7.203 4.403 ( 0.000 0.000 0.111) 0.111 4.409 ( 0.000 0.000 -0.438) 0.438 4.426 ( 0.000 0.000 -0.517) 0.517 4.429 ( 0.000 0.000 -0.798) 0.798 4.533 ( 0.000 0.000 -2.951) 2.951 4.556 ( 0.000 0.000 -2.677) 2.677 4.833 ( 0.000 0.000 1.870) 1.870 4.929 ( 0.000 0.000 -6.091) 6.091 5.095 ( 0.000 0.000 -1.117) 1.117 5.108 ( 0.000 0.000 -1.157) 1.157 5.511 ( 0.000 0.000 2.228) 2.228 5.514 ( 0.000 0.000 2.600) 2.600 5.665 ( 0.000 0.000 1.365) 1.365 5.671 ( 0.000 0.000 0.752) 0.752 6.336 ( 0.000 0.000 4.705) 4.705 6.399 ( 0.000 0.000 -1.770) 1.770 10.122 ( 0.000 0.000 0.536) 0.536 10.126 ( 0.000 0.000 0.199) 0.199 11.255 ( 0.000 0.000 1.317) 1.317 11.274 ( 0.000 0.000 -0.524) 0.524 12.070 ( 0.000 0.000 -0.031) 0.031 12.073 ( 0.000 0.000 -0.294) 0.294 12.134 ( 0.000 0.000 9.503) 9.503 12.333 ( 0.000 0.000 -10.534) 10.534 13.108 ( 0.000 0.000 6.376) 6.376 13.265 ( 0.000 0.000 -9.559) 9.559 13.934 ( 0.000 0.000 2.365) 2.365 13.970 ( 0.000 0.000 -1.499) 1.499 ======================= Grid point 118 (44/56) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 1.330 0.000 9.424) 9.517 1.083 ( -1.859 0.000 5.517) 5.822 1.133 ( 0.621 0.000 12.259) 12.274 1.147 ( -0.606 0.000 11.079) 11.096 1.452 ( 0.309 0.000 -7.262) 7.268 1.459 ( -0.306 0.000 -7.641) 7.647 1.607 ( 2.916 0.000 0.471) 2.953 1.662 ( -1.886 0.000 -4.621) 4.991 2.115 ( 3.087 0.000 -5.481) 6.290 2.170 ( -1.159 0.000 -10.539) 10.602 2.351 ( 0.077 0.000 -2.129) 2.131 2.352 ( -0.076 0.000 -2.342) 2.343 2.424 ( 6.622 0.000 15.515) 16.870 2.503 ( 3.577 0.000 18.460) 18.804 2.682 ( -7.626 0.000 0.357) 7.634 2.744 ( -9.144 0.000 2.763) 9.553 3.043 ( 0.135 0.000 -0.027) 0.137 3.047 ( -0.156 0.000 -0.321) 0.357 3.090 ( 6.774 0.000 -2.492) 7.218 3.190 ( 1.023 0.000 -6.532) 6.612 3.274 ( -1.372 0.000 0.361) 1.419 3.353 ( -4.004 0.000 -2.255) 4.595 3.578 ( 1.187 0.000 -3.888) 4.066 3.605 ( -1.037 0.000 -4.757) 4.869 3.861 ( 0.365 0.000 0.272) 0.456 3.865 ( 0.162 0.000 -0.059) 0.173 3.881 ( -0.053 0.000 0.276) 0.281 3.888 ( -0.469 0.000 -0.290) 0.551 3.895 ( 2.106 0.000 1.382) 2.518 3.916 ( 0.737 0.000 -1.216) 1.422 3.976 ( 2.050 0.000 2.387) 3.147 4.062 ( -4.420 0.000 -4.759) 6.495 4.404 ( 0.136 0.000 -0.001) 0.136 4.407 ( -0.117 0.000 -0.271) 0.295 4.427 ( 0.063 0.000 -0.618) 0.621 4.428 ( -0.072 0.000 -0.754) 0.757 4.598 ( 5.688 0.000 -1.516) 5.886 4.646 ( 6.554 0.000 -3.713) 7.533 4.754 ( -5.362 0.000 -0.405) 5.377 4.836 ( -7.663 0.000 -6.441) 10.011 5.120 ( 2.280 0.000 0.460) 2.326 5.141 ( 0.745 0.000 -1.537) 1.708 5.483 ( -1.189 0.000 3.001) 3.228 5.488 ( -1.510 0.000 2.579) 2.988 5.703 ( 2.140 0.000 0.904) 2.323 5.708 ( 1.795 0.000 0.369) 1.833 6.337 ( 0.517 0.000 3.599) 3.636 6.369 ( -2.240 0.000 0.367) 2.270 10.123 ( 0.077 0.000 0.452) 0.459 10.125 ( -0.076 0.000 0.284) 0.294 11.262 ( 0.541 0.000 0.973) 1.113 11.272 ( -0.288 0.000 0.029) 0.289 12.071 ( 0.059 0.000 -0.097) 0.113 12.072 ( -0.060 0.000 -0.229) 0.236 12.138 ( 1.438 0.000 5.291) 5.483 12.227 ( -6.876 0.000 -3.451) 7.693 13.234 ( 7.976 0.000 -0.214) 7.979 13.303 ( 1.454 0.000 -6.922) 7.073 13.910 ( -1.232 0.000 1.700) 2.099 13.930 ( -2.829 0.000 -0.439) 2.863 ======================= Grid point 120 (45/56) ======================= q-point: ( 0.00 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 3.883 8.716) 9.542 1.057 ( 0.000 1.740 4.676) 4.989 1.319 ( 0.000 12.144 13.464) 18.132 1.364 ( 0.000 15.272 11.955) 19.395 1.532 ( 0.000 6.979 -6.278) 9.387 1.589 ( 0.000 11.569 -9.284) 14.834 1.672 ( 0.000 11.031 -1.565) 11.142 1.750 ( 0.000 6.927 -8.182) 10.721 2.087 ( 0.000 0.950 -1.671) 1.922 2.151 ( 0.000 -1.153 -3.088) 3.296 2.349 ( 0.000 0.960 10.128) 10.174 2.415 ( 0.000 4.050 6.170) 7.381 2.435 ( 0.000 6.986 -2.751) 7.508 2.449 ( 0.000 2.795 4.569) 5.356 2.839 ( 0.000 2.573 4.400) 5.098 2.872 ( 0.000 2.532 3.777) 4.547 2.944 ( 0.000 -2.678 -7.137) 7.623 2.980 ( 0.000 -2.839 -5.741) 6.404 3.145 ( 0.000 4.526 2.997) 5.429 3.273 ( 0.000 6.188 -4.524) 7.666 3.402 ( 0.000 5.966 2.766) 6.576 3.403 ( 0.000 7.903 4.018) 8.866 3.562 ( 0.000 -0.428 -4.378) 4.399 3.610 ( 0.000 -0.284 -6.706) 6.712 3.806 ( 0.000 -3.082 -0.845) 3.195 3.812 ( 0.000 -3.478 -0.720) 3.551 3.897 ( 0.000 0.708 4.012) 4.074 3.951 ( 0.000 6.916 -1.039) 6.993 4.008 ( 0.000 9.504 1.623) 9.642 4.031 ( 0.000 11.449 -0.455) 11.458 4.081 ( 0.000 10.303 -1.060) 10.357 4.126 ( 0.000 2.307 -4.610) 5.155 4.440 ( 0.000 3.045 -0.378) 3.068 4.450 ( 0.000 4.392 -0.721) 4.451 4.486 ( 0.000 5.712 -1.115) 5.820 4.490 ( 0.000 6.011 -1.299) 6.150 4.570 ( 0.000 3.754 -2.623) 4.580 4.586 ( 0.000 3.468 -2.517) 4.285 4.825 ( 0.000 -0.694 1.881) 2.005 4.921 ( 0.000 -0.751 -6.229) 6.274 5.085 ( 0.000 -0.890 -0.760) 1.171 5.098 ( 0.000 -0.890 -0.981) 1.324 5.460 ( 0.000 -5.046 2.109) 5.469 5.465 ( 0.000 -4.695 2.064) 5.128 5.618 ( 0.000 -4.655 1.241) 4.817 5.625 ( 0.000 -4.672 0.597) 4.710 6.210 ( 0.000 -11.894 3.611) 12.430 6.249 ( 0.000 -13.925 -0.401) 13.931 10.251 ( 0.000 11.223 0.014) 11.223 10.262 ( 0.000 12.204 -1.158) 12.258 11.239 ( 0.000 -1.739 1.598) 2.361 11.262 ( 0.000 -1.372 -0.722) 1.551 11.606 ( 0.000 -26.617 3.004) 26.786 11.658 ( 0.000 -27.120 -2.396) 27.225 12.458 ( 0.000 11.459 5.208) 12.587 12.598 ( 0.000 12.214 -8.474) 14.866 13.115 ( 0.000 1.918 6.242) 6.530 13.244 ( 0.000 -1.242 -7.032) 7.141 13.920 ( 0.000 -1.329 1.589) 2.072 13.939 ( 0.000 -2.759 -0.393) 2.787 ======================= Grid point 121 (46/56) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.179 2.977 7.230) 7.821 1.042 ( -1.055 1.918 5.311) 5.744 1.330 ( 1.005 12.984 13.149) 18.507 1.353 ( -0.966 14.514 12.352) 19.083 1.545 ( 1.117 7.766 -6.946) 10.479 1.571 ( -1.316 9.989 -8.393) 13.113 1.698 ( 2.053 10.179 -1.887) 10.554 1.737 ( -1.339 8.074 -4.794) 9.485 2.128 ( 3.328 1.487 -3.586) 5.114 2.174 ( 0.087 0.553 -7.028) 7.050 2.373 ( 2.934 0.324 8.009) 8.536 2.418 ( -0.760 5.635 -2.742) 6.312 2.440 ( 1.651 3.649 5.975) 7.193 2.473 ( 1.017 -0.501 11.706) 11.761 2.712 ( -5.588 3.572 -0.821) 6.683 2.749 ( -7.228 2.583 0.466) 7.689 3.051 ( 5.652 -0.919 -1.286) 5.869 3.086 ( 6.820 0.905 -2.419) 7.293 3.130 ( -1.853 3.244 2.406) 4.443 3.223 ( -5.275 2.006 -2.428) 6.143 3.357 ( -0.290 10.165 0.600) 10.187 3.396 ( -2.642 5.957 -0.885) 6.576 3.568 ( 1.111 -0.608 -3.639) 3.853 3.595 ( -1.160 -0.284 -4.415) 4.573 3.827 ( 1.074 -2.437 0.706) 2.755 3.836 ( 0.922 -1.696 0.764) 2.076 3.914 ( 2.066 0.513 -0.308) 2.151 3.947 ( -0.597 5.272 -1.758) 5.589 4.018 ( 1.390 8.690 1.635) 8.951 4.044 ( 1.033 11.110 -0.840) 11.190 4.069 ( -1.097 10.615 -0.979) 10.716 4.080 ( -3.601 3.831 -1.975) 5.617 4.449 ( 0.506 3.884 -0.225) 3.923 4.454 ( 0.079 4.506 -0.548) 4.540 4.486 ( 0.043 5.763 -1.121) 5.871 4.488 ( -0.128 5.907 -1.143) 6.018 4.621 ( 4.757 2.516 -1.501) 5.587 4.664 ( 5.861 2.194 -3.604) 7.221 4.755 ( -4.836 0.210 -0.247) 4.847 4.834 ( -7.095 -0.094 -6.101) 9.358 5.110 ( 2.173 -0.880 0.483) 2.394 5.130 ( 0.789 -1.051 -1.348) 1.883 5.432 ( -1.205 -5.032 2.642) 5.809 5.438 ( -1.602 -4.887 2.146) 5.573 5.654 ( 2.047 -4.877 0.836) 5.355 5.659 ( 1.693 -4.860 0.277) 5.154 6.206 ( 0.077 -12.262 2.979) 12.619 6.226 ( -1.640 -13.262 0.966) 13.398 10.254 ( 0.242 11.496 -0.244) 11.501 10.259 ( -0.222 11.989 -0.831) 12.019 11.249 ( 0.842 -1.198 1.143) 1.858 11.262 ( -0.203 -0.943 -0.088) 0.968 11.596 ( -0.196 -27.209 1.827) 27.271 11.621 ( -2.452 -27.555 -0.746) 27.674 12.485 ( 2.426 13.541 2.085) 13.914 12.549 ( -3.496 14.216 -3.897) 15.150 13.205 ( 5.989 -1.627 1.260) 6.332 13.265 ( 0.524 -2.773 -4.708) 5.489 13.898 ( -1.213 -1.175 1.236) 2.093 13.908 ( -2.054 -1.918 0.133) 2.813 ======================= Grid point 123 (47/56) ======================= q-point: ( 0.00 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 0.000 9.922 5.411) 11.301 1.193 ( 0.000 12.109 5.552) 13.322 1.537 ( 0.000 10.053 7.502) 12.544 1.563 ( 0.000 5.437 0.009) 5.437 1.769 ( 0.000 13.724 9.989) 16.974 1.793 ( 0.000 4.659 0.206) 4.664 1.916 ( 0.000 12.313 -7.460) 14.397 1.950 ( 0.000 15.185 -7.357) 16.873 2.160 ( 0.000 8.039 -1.835) 8.246 2.186 ( 0.000 7.654 -1.663) 7.833 2.429 ( 0.000 7.223 7.014) 10.068 2.502 ( 0.000 5.502 4.139) 6.885 2.568 ( 0.000 8.142 1.118) 8.219 2.571 ( 0.000 5.873 -2.376) 6.336 2.892 ( 0.000 -2.326 -5.421) 5.899 2.893 ( 0.000 0.374 1.847) 1.885 2.998 ( 0.000 7.397 -5.364) 9.137 3.001 ( 0.000 10.355 2.193) 10.584 3.175 ( 0.000 -0.276 4.996) 5.003 3.300 ( 0.000 -0.610 -0.530) 0.808 3.533 ( 0.000 1.594 -3.551) 3.892 3.543 ( 0.000 0.699 -3.843) 3.906 3.638 ( 0.000 11.633 3.939) 12.282 3.697 ( 0.000 11.197 -0.786) 11.224 3.738 ( 0.000 -3.828 -0.979) 3.952 3.746 ( 0.000 -2.952 -0.842) 3.070 3.899 ( 0.000 -0.120 4.956) 4.958 4.017 ( 0.000 0.547 -6.028) 6.053 4.216 ( 0.000 10.160 3.081) 10.617 4.267 ( 0.000 10.842 -1.430) 10.936 4.270 ( 0.000 11.741 2.578) 12.021 4.314 ( 0.000 12.636 -1.209) 12.694 4.522 ( 0.000 5.157 0.549) 5.186 4.562 ( 0.000 7.136 -2.483) 7.555 4.609 ( 0.000 5.873 -1.286) 6.012 4.643 ( 0.000 8.220 -4.268) 9.261 4.663 ( 0.000 5.988 0.652) 6.024 4.704 ( 0.000 8.314 -3.588) 9.055 4.822 ( 0.000 1.008 1.728) 2.000 4.906 ( 0.000 -0.507 -5.269) 5.294 5.073 ( 0.000 0.143 -0.361) 0.389 5.082 ( 0.000 -0.536 -0.434) 0.690 5.338 ( 0.000 -6.658 1.495) 6.824 5.353 ( 0.000 -6.096 0.297) 6.103 5.498 ( 0.000 -7.200 0.503) 7.217 5.502 ( 0.000 -7.481 0.112) 7.482 5.933 ( 0.000 -15.222 1.226) 15.271 5.935 ( 0.000 -16.711 0.854) 16.733 10.471 ( 0.000 9.303 -0.373) 9.310 10.487 ( 0.000 8.657 -2.005) 8.886 11.066 ( 0.000 -22.382 1.065) 22.407 11.085 ( 0.000 -22.050 -0.860) 22.067 11.243 ( 0.000 -3.099 2.700) 4.110 11.304 ( 0.000 -2.523 -3.535) 4.343 12.516 ( 0.000 -4.396 5.011) 6.666 12.671 ( 0.000 -4.619 -10.340) 11.324 13.221 ( 0.000 8.413 5.440) 10.019 13.277 ( 0.000 5.151 -0.097) 5.152 13.885 ( 0.000 -2.410 0.453) 2.452 13.890 ( 0.000 -1.624 -0.074) 1.625 ======================= Grid point 124 (48/56) ======================= q-point: ( 0.33 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -0.417 10.279 5.109) 11.486 1.176 ( -1.125 11.298 5.089) 12.442 1.543 ( 0.723 7.937 4.992) 9.404 1.561 ( -0.599 6.816 1.651) 7.038 1.751 ( 0.548 9.894 8.130) 12.818 1.786 ( -1.852 11.799 5.911) 13.326 1.946 ( 1.991 12.219 -8.765) 15.169 1.964 ( 0.402 14.861 -8.042) 16.903 2.200 ( 3.094 7.289 -2.483) 8.299 2.223 ( 1.929 6.512 -3.686) 7.728 2.422 ( 1.076 5.133 7.562) 9.203 2.510 ( -5.140 4.143 4.242) 7.847 2.526 ( 1.434 6.369 0.916) 6.593 2.558 ( -1.119 7.388 1.094) 7.552 2.819 ( -1.049 5.953 -2.237) 6.445 2.859 ( -4.214 6.577 -4.333) 8.932 3.041 ( 5.673 1.325 1.835) 6.108 3.120 ( 5.977 3.566 -3.674) 7.870 3.144 ( -3.386 -0.152 3.916) 5.179 3.239 ( -5.059 0.448 -1.798) 5.388 3.515 ( 0.313 2.140 1.332) 2.540 3.552 ( -1.447 0.327 -0.232) 1.502 3.617 ( 0.944 12.629 0.294) 12.668 3.669 ( -2.556 9.667 -2.350) 10.272 3.787 ( 2.862 -1.462 0.639) 3.277 3.806 ( 3.048 -1.632 -0.580) 3.506 3.896 ( 1.115 -1.396 0.907) 2.004 3.974 ( -4.009 -0.808 -5.465) 6.826 4.222 ( 0.578 10.356 3.062) 10.815 4.241 ( -1.218 10.623 2.380) 10.955 4.290 ( 0.929 12.447 -0.752) 12.504 4.307 ( -0.630 12.780 -1.187) 12.850 4.540 ( 1.405 5.273 0.736) 5.507 4.561 ( -0.430 6.238 -0.754) 6.298 4.617 ( 0.844 6.525 -2.135) 6.918 4.635 ( -0.687 8.186 -3.565) 8.955 4.699 ( 2.957 5.456 -0.629) 6.237 4.742 ( 3.559 5.884 -3.667) 7.793 4.775 ( -3.469 2.531 0.454) 4.318 4.843 ( -4.921 1.546 -4.715) 6.989 5.097 ( 1.964 0.024 0.570) 2.045 5.112 ( 1.119 -0.332 -0.708) 1.365 5.307 ( -1.414 -7.155 1.598) 7.466 5.319 ( -2.163 -6.733 0.524) 7.091 5.527 ( 1.657 -7.655 0.255) 7.836 5.532 ( 1.391 -7.797 -0.178) 7.923 5.924 ( -0.352 -15.556 1.420) 15.625 5.929 ( -0.611 -15.620 0.963) 15.661 10.476 ( 0.446 9.255 -0.806) 9.301 10.484 ( -0.270 8.927 -1.626) 9.078 11.076 ( 0.765 -24.174 0.498) 24.191 11.086 ( -0.051 -23.933 -0.492) 23.939 11.238 ( 0.071 -0.954 1.586) 1.852 11.267 ( -2.566 -0.782 -1.327) 2.993 12.579 ( 4.706 -3.773 0.825) 6.088 12.655 ( -2.064 -3.733 -6.649) 7.899 13.244 ( 1.831 6.244 3.885) 7.578 13.273 ( -0.626 4.639 1.105) 4.810 13.869 ( -0.906 -1.791 0.306) 2.030 13.872 ( -1.150 -1.520 -0.032) 1.906 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 12.085 5.461) 13.262 1.456 ( 0.000 14.001 2.115) 14.160 1.639 ( 0.000 2.585 0.352) 2.609 1.708 ( 0.000 6.393 -3.090) 7.101 1.814 ( 0.000 1.322 9.020) 9.116 1.890 ( 0.000 2.547 5.186) 5.777 2.217 ( 0.000 16.352 -0.047) 16.352 2.266 ( 0.000 14.979 -2.280) 15.152 2.366 ( 0.000 11.512 -1.262) 11.581 2.410 ( 0.000 12.334 -5.453) 13.486 2.573 ( 0.000 2.638 0.242) 2.649 2.597 ( 0.000 7.803 1.699) 7.986 2.664 ( 0.000 5.170 1.092) 5.284 2.772 ( 0.000 9.957 -3.798) 10.657 2.865 ( 0.000 0.429 -1.307) 1.376 2.890 ( 0.000 0.522 -1.268) 1.371 3.157 ( 0.000 0.276 0.347) 0.444 3.164 ( 0.000 4.769 -2.113) 5.216 3.229 ( 0.000 9.932 5.835) 11.519 3.311 ( 0.000 3.644 -0.476) 3.674 3.537 ( 0.000 0.123 -1.526) 1.531 3.550 ( 0.000 0.554 -3.044) 3.094 3.669 ( 0.000 -2.095 0.958) 2.304 3.696 ( 0.000 -0.414 -1.505) 1.561 3.837 ( 0.000 4.679 2.583) 5.345 3.880 ( 0.000 4.445 -1.615) 4.729 3.914 ( 0.000 3.866 6.141) 7.256 4.046 ( 0.000 4.019 -6.295) 7.469 4.397 ( 0.000 8.696 3.319) 9.308 4.443 ( 0.000 7.938 -0.257) 7.942 4.489 ( 0.000 9.661 2.831) 10.068 4.527 ( 0.000 8.508 -0.858) 8.551 4.610 ( 0.000 2.965 2.133) 3.653 4.653 ( 0.000 0.837 -2.018) 2.185 4.726 ( 0.000 3.394 0.284) 3.406 4.735 ( 0.000 7.108 -1.283) 7.223 4.843 ( 0.000 4.590 -1.188) 4.741 4.848 ( 0.000 9.467 -1.982) 9.672 4.877 ( 0.000 4.751 2.798) 5.514 4.947 ( 0.000 6.048 -3.266) 6.874 5.077 ( 0.000 -0.210 0.727) 0.757 5.097 ( 0.000 1.769 -1.046) 2.055 5.241 ( 0.000 -2.841 0.207) 2.848 5.259 ( 0.000 -3.404 -1.978) 3.937 5.366 ( 0.000 -5.071 -0.791) 5.132 5.370 ( 0.000 -4.802 -1.459) 5.019 5.648 ( 0.000 -12.026 -0.803) 12.053 5.660 ( 0.000 -12.162 -1.279) 12.229 10.539 ( 0.000 -4.861 1.949) 5.237 10.567 ( 0.000 0.461 0.094) 0.471 10.656 ( 0.000 -18.121 -0.748) 18.136 10.702 ( 0.000 -13.653 -4.293) 14.312 11.241 ( 0.000 1.650 3.280) 3.671 11.320 ( 0.000 2.368 -4.747) 5.305 12.359 ( 0.000 -10.348 4.762) 11.391 12.491 ( 0.000 -12.075 -8.272) 14.636 13.390 ( 0.000 8.155 4.298) 9.218 13.401 ( 0.000 6.566 3.146) 7.280 13.850 ( 0.000 -1.217 -0.384) 1.276 13.860 ( 0.000 -1.432 -1.536) 2.100 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.33 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.260 12.529 4.369) 13.272 1.425 ( -2.104 13.334 2.697) 13.765 1.641 ( 0.628 3.183 0.104) 3.246 1.673 ( -2.320 3.907 -2.042) 4.982 1.866 ( 4.798 4.817 11.660) 13.497 1.940 ( 0.253 4.281 7.800) 8.901 2.180 ( 0.830 11.445 -3.392) 11.966 2.254 ( -3.144 13.297 -7.238) 15.462 2.402 ( 2.502 11.631 -1.968) 12.058 2.427 ( 0.997 12.354 -4.123) 13.062 2.530 ( -0.634 5.359 2.402) 5.907 2.584 ( -4.582 4.344 -1.676) 6.533 2.691 ( 4.416 9.889 3.371) 11.342 2.758 ( -1.785 11.436 -0.805) 11.603 2.888 ( 1.685 2.015 -1.597) 3.074 2.908 ( 0.768 -0.631 -2.844) 3.013 3.102 ( -2.548 1.597 1.215) 3.244 3.117 ( -2.924 -0.843 -0.369) 3.065 3.269 ( 1.644 8.232 1.402) 8.511 3.294 ( -1.140 5.945 -0.433) 6.069 3.540 ( 0.817 2.063 0.158) 2.225 3.554 ( 0.524 0.883 -0.795) 1.299 3.740 ( 3.761 -0.103 1.282) 3.975 3.767 ( 4.968 -1.992 -1.258) 5.498 3.830 ( -1.413 2.068 2.680) 3.668 3.855 ( -0.392 9.085 2.123) 9.338 3.887 ( -1.026 0.861 -1.023) 1.686 3.977 ( -5.967 2.987 -6.143) 9.070 4.403 ( 0.661 8.477 2.966) 9.005 4.424 ( -1.249 8.263 1.763) 8.540 4.506 ( 1.156 9.410 0.866) 9.520 4.525 ( -0.491 9.110 -0.401) 9.132 4.633 ( 1.994 3.448 2.294) 4.597 4.668 ( -0.287 3.416 -0.940) 3.554 4.705 ( 0.692 3.052 0.388) 3.153 4.744 ( -1.259 3.271 -3.468) 4.931 4.829 ( 0.545 6.531 1.041) 6.636 4.856 ( -1.419 5.211 0.734) 5.450 4.882 ( 1.824 8.118 -1.765) 8.505 4.925 ( -1.899 7.072 -3.279) 8.023 5.110 ( 2.641 0.288 1.170) 2.903 5.126 ( 2.289 1.210 -0.044) 2.589 5.193 ( -3.031 -3.390 -0.057) 4.548 5.212 ( -3.455 -3.452 -1.751) 5.189 5.389 ( 1.079 -5.571 -1.496) 5.868 5.390 ( 0.944 -5.374 -1.586) 5.682 5.651 ( 0.344 -11.522 -0.768) 11.553 5.658 ( -0.215 -11.668 -1.114) 11.723 10.550 ( 0.890 -3.868 1.901) 4.401 10.566 ( -0.390 -0.829 1.058) 1.400 10.661 ( 0.748 -17.069 -2.220) 17.229 10.686 ( -1.323 -14.467 -3.921) 15.047 11.251 ( 1.156 1.991 1.626) 2.818 11.289 ( -2.287 2.371 -2.231) 3.979 12.415 ( 4.191 -11.175 1.157) 11.991 12.480 ( -1.580 -12.052 -5.260) 13.244 13.396 ( 0.439 7.952 4.053) 8.937 13.402 ( -0.069 7.246 3.417) 8.011 13.839 ( -0.588 -1.279 -0.728) 1.585 13.844 ( -1.033 -1.367 -1.339) 2.174 ======================= Grid point 129 (51/56) ======================= q-point: ( 0.00 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 0.000 7.662 3.115) 8.271 1.660 ( 0.000 1.115 -1.323) 1.730 1.698 ( 0.000 8.122 0.962) 8.179 1.729 ( 0.000 -1.299 -0.641) 1.448 1.937 ( 0.000 8.733 4.478) 9.814 1.955 ( 0.000 4.980 3.388) 6.023 2.453 ( 0.000 3.141 6.256) 7.000 2.475 ( 0.000 9.138 2.958) 9.605 2.564 ( 0.000 9.169 -1.491) 9.289 2.595 ( 0.000 4.903 -4.081) 6.379 2.674 ( 0.000 8.001 -4.222) 9.046 2.699 ( 0.000 6.875 -3.257) 7.608 2.781 ( 0.000 4.469 -0.634) 4.513 2.839 ( 0.000 1.294 -4.363) 4.551 2.934 ( 0.000 3.369 -2.305) 4.082 2.937 ( 0.000 2.343 -2.825) 3.670 3.161 ( 0.000 -2.272 2.726) 3.549 3.176 ( 0.000 1.255 1.452) 1.919 3.359 ( 0.000 3.286 3.278) 4.642 3.366 ( 0.000 -0.782 0.757) 1.088 3.556 ( 0.000 2.260 -0.088) 2.262 3.568 ( 0.000 1.324 -2.104) 2.486 3.700 ( 0.000 3.506 1.141) 3.687 3.726 ( 0.000 1.607 -1.440) 2.158 3.876 ( 0.000 3.565 3.550) 5.032 3.916 ( 0.000 2.586 -0.997) 2.771 4.033 ( 0.000 6.262 3.311) 7.084 4.138 ( 0.000 3.997 -6.480) 7.614 4.546 ( 0.000 6.290 1.532) 6.474 4.579 ( 0.000 4.786 -1.365) 4.977 4.607 ( 0.000 2.143 1.121) 2.418 4.629 ( 0.000 4.883 0.445) 4.904 4.654 ( 0.000 2.597 3.920) 4.702 4.694 ( 0.000 3.753 1.341) 3.985 4.781 ( 0.000 2.166 2.629) 3.407 4.800 ( 0.000 0.887 0.006) 0.887 4.942 ( 0.000 4.317 2.116) 4.807 4.959 ( 0.000 3.947 2.966) 4.937 5.001 ( 0.000 3.718 1.545) 4.026 5.057 ( 0.000 2.761 -2.443) 3.686 5.099 ( 0.000 3.606 -0.803) 3.694 5.132 ( 0.000 2.385 1.305) 2.719 5.203 ( 0.000 -0.556 -2.224) 2.293 5.208 ( 0.000 -0.378 -7.058) 7.068 5.344 ( 0.000 1.278 2.209) 2.552 5.345 ( 0.000 0.799 0.168) 0.816 5.494 ( 0.000 -4.257 -4.825) 6.435 5.498 ( 0.000 -3.218 -6.769) 7.495 10.348 ( 0.000 -9.846 1.675) 9.988 10.373 ( 0.000 -10.767 -0.357) 10.773 10.516 ( 0.000 -5.140 -0.519) 5.167 10.549 ( 0.000 -6.311 -3.241) 7.094 11.296 ( 0.000 4.036 3.194) 5.147 11.378 ( 0.000 3.551 -4.903) 6.053 12.147 ( 0.000 -11.125 4.147) 11.872 12.243 ( 0.000 -13.013 -5.254) 14.034 13.510 ( 0.000 4.477 3.440) 5.646 13.522 ( 0.000 5.349 2.898) 6.084 13.833 ( 0.000 -0.731 -1.391) 1.571 13.833 ( 0.000 -1.369 -2.084) 2.494 ======================= Grid point 130 (52/56) ======================= q-point: ( 0.33 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 0.979 8.271 2.451) 8.682 1.649 ( -2.227 8.086 -0.041) 8.387 1.676 ( 0.673 0.679 0.894) 1.309 1.708 ( -1.879 0.602 -1.087) 2.252 1.982 ( 4.292 6.960 7.287) 10.952 2.026 ( 2.484 5.398 4.456) 7.427 2.339 ( -2.031 5.098 1.608) 5.718 2.430 ( -7.712 4.737 -5.257) 10.467 2.602 ( 2.740 8.267 -0.543) 8.726 2.632 ( 3.171 5.271 -2.230) 6.543 2.659 ( -0.962 10.318 -0.899) 10.402 2.698 ( -1.748 6.899 -4.462) 8.401 2.818 ( 4.506 2.907 2.659) 5.986 2.888 ( 0.487 -0.015 0.423) 0.645 2.926 ( 1.406 5.295 -4.093) 6.839 2.954 ( 0.365 3.000 -3.895) 4.930 3.098 ( -3.291 -0.379 2.659) 4.248 3.122 ( -4.072 1.558 0.666) 4.410 3.368 ( 0.810 1.493 2.064) 2.673 3.378 ( 0.213 1.641 0.906) 1.887 3.583 ( 1.952 1.834 0.371) 2.704 3.593 ( 1.459 1.608 -0.753) 2.299 3.731 ( 1.984 -0.560 0.585) 2.143 3.747 ( 0.759 -1.222 -0.878) 1.685 3.879 ( 1.173 5.725 2.942) 6.543 3.915 ( -0.618 4.005 -0.471) 4.080 4.004 ( -0.888 6.677 0.787) 6.781 4.067 ( -5.380 4.719 -4.867) 8.654 4.546 ( 0.460 5.935 1.700) 6.191 4.564 ( -1.123 5.917 0.791) 6.075 4.640 ( 1.527 3.513 -0.470) 3.859 4.647 ( 0.828 3.991 -0.063) 4.076 4.676 ( 2.391 2.203 3.716) 4.938 4.709 ( 1.033 2.419 0.766) 2.740 4.755 ( -1.584 2.258 2.863) 3.975 4.779 ( -2.120 1.335 0.454) 2.546 4.942 ( 0.342 4.144 2.843) 5.037 4.954 ( -0.511 3.711 3.343) 5.020 5.012 ( 1.106 3.667 -0.038) 3.831 5.040 ( -1.339 2.944 -1.596) 3.606 5.123 ( 1.992 2.738 -2.203) 4.039 5.144 ( 1.228 1.831 0.319) 2.228 5.171 ( -2.417 0.918 -2.882) 3.871 5.180 ( -2.011 0.469 -3.535) 4.094 5.350 ( 0.378 0.556 0.134) 0.686 5.352 ( 0.317 0.673 0.603) 0.957 5.502 ( 0.537 -3.867 -5.338) 6.613 5.505 ( 0.344 -3.479 -5.679) 6.669 10.356 ( 0.673 -10.090 1.377) 10.206 10.369 ( -0.445 -10.590 0.362) 10.605 10.522 ( 0.574 -5.376 -1.458) 5.600 10.539 ( -0.888 -6.003 -2.821) 6.692 11.310 ( 1.349 4.018 1.423) 4.471 11.350 ( -2.198 3.789 -2.505) 5.047 12.186 ( 2.945 -11.974 1.525) 12.425 12.233 ( -1.267 -12.917 -3.067) 13.336 13.524 ( 0.998 5.269 3.480) 6.392 13.531 ( 0.425 5.720 3.091) 6.516 13.814 ( -0.944 -1.433 -1.779) 2.472 13.818 ( -1.113 -1.340 -2.039) 2.682 ======================= Grid point 132 (53/56) ======================= q-point: ( 0.00 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 0.000 -1.453 -0.059) 1.454 1.657 ( 0.000 -0.669 -0.646) 0.930 1.729 ( 0.000 0.098 1.502) 1.506 1.761 ( 0.000 -1.608 -1.413) 2.141 2.096 ( 0.000 8.626 1.639) 8.780 2.102 ( 0.000 7.951 1.754) 8.142 2.477 ( 0.000 0.946 4.766) 4.859 2.535 ( 0.000 -1.202 1.135) 1.653 2.681 ( 0.000 4.786 -1.490) 5.012 2.708 ( 0.000 5.246 -0.232) 5.251 2.766 ( 0.000 0.876 -4.594) 4.677 2.825 ( 0.000 2.927 -6.269) 6.919 2.848 ( 0.000 2.958 0.181) 2.964 2.894 ( 0.000 1.709 -3.069) 3.513 2.974 ( 0.000 4.997 -0.575) 5.030 2.989 ( 0.000 3.317 -2.090) 3.921 3.122 ( 0.000 -1.190 4.735) 4.882 3.165 ( 0.000 -2.149 0.038) 2.149 3.323 ( 0.000 -2.494 4.797) 5.406 3.375 ( 0.000 -1.484 2.362) 2.790 3.597 ( 0.000 1.430 -0.872) 1.675 3.616 ( 0.000 3.335 -1.917) 3.846 3.706 ( 0.000 -2.160 -0.605) 2.243 3.718 ( 0.000 -1.316 -2.194) 2.559 3.995 ( 0.000 6.847 4.174) 8.019 4.017 ( 0.000 5.898 2.625) 6.456 4.136 ( 0.000 3.825 -0.453) 3.852 4.191 ( 0.000 1.506 -6.376) 6.552 4.627 ( 0.000 3.412 1.532) 3.740 4.646 ( 0.000 4.533 -0.258) 4.540 4.696 ( 0.000 3.978 2.212) 4.551 4.705 ( 0.000 2.932 1.506) 3.296 4.710 ( 0.000 3.284 4.063) 5.224 4.746 ( 0.000 2.004 -0.030) 2.005 4.819 ( 0.000 1.518 4.052) 4.327 4.821 ( 0.000 1.174 3.943) 4.114 4.976 ( 0.000 0.383 1.809) 1.849 4.993 ( 0.000 0.355 1.227) 1.278 5.031 ( 0.000 0.642 1.307) 1.456 5.063 ( 0.000 -0.453 -1.299) 1.375 5.173 ( 0.000 2.823 -2.753) 3.944 5.185 ( 0.000 2.558 -0.346) 2.582 5.241 ( 0.000 1.672 -6.086) 6.312 5.245 ( 0.000 3.560 -3.250) 4.820 5.358 ( 0.000 1.130 2.256) 2.523 5.392 ( 0.000 3.673 2.037) 4.201 5.477 ( 0.000 0.909 -5.920) 5.989 5.480 ( 0.000 -0.224 -8.674) 8.677 10.216 ( 0.000 -3.725 0.757) 3.801 10.233 ( 0.000 -3.923 -0.769) 3.998 10.397 ( 0.000 -6.586 0.095) 6.587 10.418 ( 0.000 -6.907 -1.857) 7.153 11.399 ( 0.000 6.658 2.532) 7.123 11.461 ( 0.000 5.226 -3.600) 6.346 11.937 ( 0.000 -10.431 2.910) 10.829 11.995 ( 0.000 -12.536 -2.693) 12.822 13.576 ( 0.000 2.475 2.161) 3.286 13.598 ( 0.000 2.511 1.032) 2.714 13.809 ( 0.000 -0.993 -1.439) 1.748 13.819 ( 0.000 -0.700 -1.474) 1.632 ======================= Grid point 133 (54/56) ======================= q-point: ( 0.33 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 0.703 -1.229 0.349) 1.458 1.666 ( 0.360 -1.414 -0.328) 1.495 1.720 ( -0.151 0.667 0.455) 0.822 1.740 ( -1.602 -0.475 -1.300) 2.117 2.130 ( 3.144 8.071 4.104) 9.585 2.154 ( 2.383 7.423 2.594) 8.216 2.409 ( -2.170 2.486 1.784) 3.751 2.473 ( -5.981 0.344 -2.878) 6.646 2.686 ( 1.179 2.236 -2.837) 3.799 2.711 ( -1.026 1.576 -5.153) 5.486 2.776 ( 2.452 2.707 2.746) 4.569 2.816 ( -1.730 3.590 -0.304) 3.997 2.891 ( 2.881 2.964 -1.563) 4.419 2.926 ( 1.335 2.545 -3.045) 4.187 2.979 ( 0.279 3.461 -0.987) 3.610 2.990 ( -0.261 2.924 -1.721) 3.403 3.112 ( -0.025 1.157 3.900) 4.068 3.139 ( -2.029 -0.410 0.943) 2.274 3.340 ( 1.568 -3.244 3.214) 4.828 3.370 ( -0.855 -2.617 1.764) 3.269 3.613 ( 1.209 1.203 -0.624) 1.816 3.623 ( 0.343 2.239 -1.218) 2.572 3.705 ( -0.030 -1.911 -0.664) 2.023 3.713 ( -0.592 -1.641 -1.519) 2.314 4.013 ( 1.732 6.547 3.269) 7.520 4.032 ( 0.758 6.088 2.715) 6.709 4.115 ( -1.070 4.207 -1.707) 4.664 4.146 ( -3.333 3.012 -4.586) 6.419 4.634 ( 0.695 3.765 1.385) 4.072 4.651 ( -0.466 3.811 0.079) 3.840 4.684 ( 0.651 2.289 1.297) 2.710 4.703 ( -0.546 1.959 0.373) 2.067 4.738 ( 1.728 3.551 3.966) 5.597 4.757 ( 0.479 2.685 2.153) 3.475 4.802 ( -0.770 2.143 4.070) 4.664 4.813 ( -1.031 1.631 3.415) 3.923 4.974 ( 0.032 0.355 1.997) 2.029 4.983 ( -0.788 0.446 1.802) 2.016 5.036 ( 0.654 0.133 0.092) 0.674 5.052 ( -0.770 -0.283 -1.034) 1.319 5.186 ( 1.026 2.624 -3.202) 4.265 5.196 ( 0.688 2.521 -2.225) 3.432 5.227 ( -0.942 2.778 -4.149) 5.081 5.233 ( -0.949 3.549 -2.993) 4.739 5.370 ( 1.013 1.808 2.139) 2.978 5.389 ( -0.508 3.039 2.095) 3.726 5.481 ( 0.404 0.087 -7.312) 7.324 5.485 ( 0.138 0.101 -7.151) 7.153 10.222 ( 0.494 -3.722 0.476) 3.785 10.231 ( -0.240 -3.816 -0.308) 3.836 10.399 ( 0.305 -6.722 -0.494) 6.747 10.410 ( -0.640 -6.878 -1.494) 7.067 11.410 ( 1.068 6.430 1.161) 6.621 11.440 ( -1.651 5.733 -1.821) 6.237 11.960 ( 1.723 -11.268 1.313) 11.474 11.988 ( -0.803 -12.304 -1.406) 12.410 13.605 ( 2.190 3.264 2.258) 4.533 13.619 ( 1.222 3.437 1.590) 3.980 13.783 ( -1.569 -1.694 -1.711) 2.874 13.791 ( -2.029 -1.418 -1.916) 3.131 ======================= Grid point 135 (55/56) ======================= q-point: ( 0.00 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.000 0.387 0.321) 0.503 1.649 ( 0.000 -0.046 -1.179) 1.180 1.695 ( 0.000 -3.405 -0.459) 3.435 1.697 ( 0.000 -2.436 -0.689) 2.531 2.231 ( 0.000 4.623 0.164) 4.626 2.236 ( 0.000 4.503 -0.761) 4.567 2.487 ( 0.000 -0.291 1.856) 1.879 2.496 ( 0.000 -1.915 1.469) 2.413 2.755 ( 0.000 2.516 -1.892) 3.148 2.761 ( 0.000 1.179 0.764) 1.405 2.795 ( 0.000 2.373 -4.818) 5.371 2.834 ( 0.000 -1.511 -5.411) 5.618 2.860 ( 0.000 -0.320 0.899) 0.954 2.875 ( 0.000 -1.899 -0.867) 2.088 3.052 ( 0.000 2.285 1.796) 2.907 3.088 ( 0.000 1.440 -0.995) 1.750 3.129 ( 0.000 1.494 1.756) 2.306 3.147 ( 0.000 2.797 0.702) 2.883 3.280 ( 0.000 -1.338 6.006) 6.153 3.316 ( 0.000 -3.862 3.728) 5.368 3.619 ( 0.000 1.042 -0.031) 1.043 3.649 ( 0.000 -1.642 -2.018) 2.602 3.678 ( 0.000 1.271 -2.130) 2.480 3.699 ( 0.000 -0.724 -3.797) 3.866 4.094 ( 0.000 2.724 2.513) 3.706 4.097 ( 0.000 2.117 3.119) 3.770 4.179 ( 0.000 1.192 -1.540) 1.947 4.198 ( 0.000 -0.595 -4.186) 4.228 4.700 ( 0.000 3.020 2.432) 3.877 4.715 ( 0.000 1.822 0.643) 1.932 4.746 ( 0.000 1.305 2.140) 2.507 4.746 ( 0.000 1.169 2.347) 2.622 4.767 ( 0.000 2.203 3.729) 4.331 4.780 ( 0.000 0.949 1.754) 1.994 4.832 ( 0.000 0.032 5.582) 5.583 4.833 ( 0.000 0.049 5.277) 5.277 4.995 ( 0.000 1.756 0.508) 1.828 5.011 ( 0.000 1.682 -1.080) 1.999 5.032 ( 0.000 -0.768 0.456) 0.893 5.052 ( 0.000 -1.186 -1.425) 1.854 5.213 ( 0.000 1.830 -2.826) 3.366 5.226 ( 0.000 1.820 -1.606) 2.428 5.250 ( 0.000 -0.479 -4.720) 4.744 5.273 ( 0.000 -1.134 -4.149) 4.301 5.401 ( 0.000 2.943 -1.080) 3.135 5.445 ( 0.000 -0.359 -2.953) 2.975 5.474 ( 0.000 1.007 -3.618) 3.756 5.491 ( 0.000 0.076 -3.379) 3.380 10.196 ( 0.000 1.207 0.313) 1.247 10.209 ( 0.000 0.778 -0.943) 1.223 10.283 ( 0.000 -4.358 0.356) 4.373 10.298 ( 0.000 -4.971 -1.068) 5.085 11.556 ( 0.000 9.466 1.297) 9.554 11.584 ( 0.000 7.398 -1.432) 7.536 11.746 ( 0.000 -9.204 0.945) 9.252 11.761 ( 0.000 -11.482 -0.495) 11.493 13.611 ( 0.000 1.221 0.353) 1.271 13.623 ( 0.000 0.171 -0.334) 0.376 13.799 ( 0.000 -0.022 -0.500) 0.501 13.806 ( 0.000 -0.611 -0.773) 0.985 ======================= Grid point 136 (56/56) ======================= q-point: ( 0.33 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.740 0.337 -0.057) 0.815 1.651 ( 0.013 0.244 -1.021) 1.050 1.686 ( -0.328 -3.013 -0.405) 3.058 1.692 ( -0.579 -2.969 -0.937) 3.167 2.273 ( 3.625 5.827 1.386) 7.001 2.288 ( 3.620 5.070 0.101) 6.231 2.423 ( -3.967 -0.829 1.733) 4.408 2.447 ( -4.499 -2.728 -0.203) 5.266 2.732 ( -0.213 2.665 -2.394) 3.589 2.745 ( -1.624 3.025 -3.495) 4.900 2.787 ( 0.753 -1.927 -1.232) 2.408 2.808 ( -1.423 -2.778 -3.123) 4.415 2.929 ( 4.353 2.280 0.561) 4.945 2.958 ( 4.271 0.647 -2.048) 4.780 3.024 ( -1.957 1.037 1.926) 2.935 3.059 ( -2.788 -0.708 -1.349) 3.177 3.149 ( 1.794 4.235 2.935) 5.456 3.168 ( 0.798 4.324 1.919) 4.798 3.266 ( -0.388 -3.843 4.249) 5.742 3.292 ( -2.043 -4.837 2.777) 5.940 3.638 ( 1.536 1.305 -0.374) 2.050 3.659 ( 0.384 0.394 -2.361) 2.425 3.673 ( -0.118 -0.389 -0.821) 0.916 3.690 ( -0.893 -0.918 -2.589) 2.888 4.108 ( 1.372 2.947 1.351) 3.520 4.114 ( 1.265 2.233 2.180) 3.368 4.160 ( -1.459 0.783 -1.387) 2.160 4.171 ( -2.126 -0.228 -2.607) 3.372 4.702 ( 0.291 2.674 2.008) 3.357 4.714 ( -0.396 2.027 0.679) 2.174 4.722 ( -0.568 1.160 1.687) 2.125 4.731 ( -0.864 0.639 1.322) 1.703 4.794 ( 1.470 2.008 4.441) 5.091 4.802 ( 1.080 1.408 3.778) 4.174 4.826 ( -0.515 0.327 4.985) 5.022 4.829 ( -0.421 0.017 4.970) 4.988 4.995 ( 0.168 1.950 0.124) 1.961 5.005 ( -0.684 1.963 -0.715) 2.198 5.031 ( 0.254 -1.036 -0.084) 1.070 5.042 ( -0.698 -1.174 -1.098) 1.752 5.224 ( 0.663 1.599 -3.616) 4.009 5.230 ( 0.184 1.598 -3.703) 4.037 5.249 ( 0.234 -0.384 -2.998) 3.031 5.263 ( -0.818 -0.728 -3.453) 3.622 5.420 ( 1.623 2.873 -0.991) 3.446 5.450 ( -0.482 2.205 -0.711) 2.366 5.469 ( 0.271 -1.033 -5.166) 5.275 5.485 ( -0.658 -0.571 -3.873) 3.969 10.204 ( 0.648 1.526 0.128) 1.663 10.212 ( 0.063 1.456 -0.597) 1.575 10.280 ( -0.062 -5.082 -0.042) 5.083 10.288 ( -0.729 -5.246 -0.852) 5.364 11.561 ( 0.504 9.137 0.676) 9.176 11.575 ( -0.712 8.128 -0.658) 8.186 11.752 ( 0.475 -10.043 0.516) 10.067 11.760 ( -0.179 -11.156 -0.175) 11.159 13.654 ( 3.592 1.739 0.386) 4.009 13.664 ( 3.346 0.976 -0.183) 3.490 13.757 ( -3.425 -0.655 -0.549) 3.530 13.765 ( -3.472 -1.199 -0.929) 3.789 =================== 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 3/16380 10.0 176.939 302.171 221.854 0.000 0.000 0.000 3/16380 20.0 45.967 131.929 82.806 0.000 0.000 0.000 3/16380 30.0 18.215 65.515 37.712 0.000 0.000 0.000 3/16380 40.0 9.950 39.783 21.944 0.000 0.000 0.000 3/16380 50.0 6.595 27.869 15.031 0.000 0.000 0.000 3/16380 60.0 4.906 21.384 11.387 0.000 0.000 0.000 3/16380 70.0 3.918 17.405 9.192 0.000 0.000 0.000 3/16380 80.0 3.277 14.739 7.737 0.000 0.000 0.000 3/16380 90.0 2.828 12.833 6.702 0.000 0.000 0.000 3/16380 100.0 2.496 11.401 5.926 0.000 0.000 0.000 3/16380 110.0 2.239 10.283 5.321 0.000 0.000 0.000 3/16380 120.0 2.034 9.383 4.835 0.000 0.000 0.000 3/16380 130.0 1.867 8.641 4.435 0.000 0.000 0.000 3/16380 140.0 1.727 8.017 4.099 0.000 0.000 0.000 3/16380 150.0 1.607 7.483 3.812 0.000 0.000 0.000 3/16380 160.0 1.505 7.021 3.564 0.000 0.000 0.000 3/16380 170.0 1.415 6.615 3.348 0.000 0.000 0.000 3/16380 180.0 1.336 6.257 3.158 0.000 0.000 0.000 3/16380 190.0 1.266 5.937 2.988 0.000 0.000 0.000 3/16380 200.0 1.203 5.649 2.837 0.000 0.000 0.000 3/16380 210.0 1.146 5.389 2.700 0.000 0.000 0.000 3/16380 220.0 1.094 5.152 2.577 0.000 0.000 0.000 3/16380 230.0 1.048 4.936 2.464 0.000 0.000 0.000 3/16380 240.0 1.005 4.738 2.361 0.000 0.000 0.000 3/16380 250.0 0.965 4.555 2.266 0.000 0.000 0.000 3/16380 260.0 0.929 4.386 2.179 0.000 0.000 0.000 3/16380 270.0 0.895 4.229 2.099 0.000 0.000 0.000 3/16380 280.0 0.864 4.083 2.024 0.000 0.000 0.000 3/16380 290.0 0.834 3.947 1.954 0.000 0.000 0.000 3/16380 300.0 0.807 3.820 1.889 0.000 0.000 0.000 3/16380 310.0 0.782 3.701 1.829 0.000 0.000 0.000 3/16380 320.0 0.758 3.589 1.772 0.000 0.000 0.000 3/16380 330.0 0.735 3.484 1.719 0.000 0.000 0.000 3/16380 340.0 0.714 3.384 1.668 0.000 0.000 0.000 3/16380 350.0 0.694 3.290 1.621 0.000 0.000 0.000 3/16380 360.0 0.675 3.202 1.576 0.000 0.000 0.000 3/16380 370.0 0.657 3.118 1.534 0.000 0.000 0.000 3/16380 380.0 0.640 3.038 1.494 0.000 0.000 0.000 3/16380 390.0 0.624 2.962 1.456 0.000 0.000 0.000 3/16380 400.0 0.609 2.890 1.420 0.000 0.000 0.000 3/16380 410.0 0.594 2.821 1.386 0.000 0.000 0.000 3/16380 420.0 0.580 2.756 1.353 0.000 0.000 0.000 3/16380 430.0 0.567 2.693 1.322 0.000 0.000 0.000 3/16380 440.0 0.554 2.634 1.292 0.000 0.000 0.000 3/16380 450.0 0.542 2.577 1.264 0.000 0.000 0.000 3/16380 460.0 0.531 2.522 1.236 0.000 0.000 0.000 3/16380 470.0 0.520 2.469 1.210 0.000 0.000 0.000 3/16380 480.0 0.509 2.419 1.185 0.000 0.000 0.000 3/16380 490.0 0.499 2.371 1.161 0.000 0.000 0.000 3/16380 500.0 0.489 2.324 1.138 0.000 0.000 0.000 3/16380 510.0 0.479 2.280 1.116 0.000 0.000 0.000 3/16380 520.0 0.470 2.237 1.095 0.000 0.000 0.000 3/16380 530.0 0.462 2.195 1.075 0.000 0.000 0.000 3/16380 540.0 0.453 2.156 1.055 0.000 0.000 0.000 3/16380 550.0 0.445 2.117 1.036 0.000 0.000 0.000 3/16380 560.0 0.437 2.080 1.017 0.000 0.000 0.000 3/16380 570.0 0.430 2.044 1.000 0.000 0.000 0.000 3/16380 580.0 0.422 2.010 0.983 0.000 0.000 0.000 3/16380 590.0 0.415 1.976 0.966 0.000 0.000 0.000 3/16380 600.0 0.408 1.944 0.950 0.000 0.000 0.000 3/16380 610.0 0.402 1.912 0.935 0.000 0.000 0.000 3/16380 620.0 0.395 1.882 0.920 0.000 0.000 0.000 3/16380 630.0 0.389 1.853 0.905 0.000 0.000 0.000 3/16380 640.0 0.383 1.824 0.891 0.000 0.000 0.000 3/16380 650.0 0.377 1.797 0.878 0.000 0.000 0.000 3/16380 660.0 0.372 1.770 0.865 0.000 0.000 0.000 3/16380 670.0 0.366 1.744 0.852 0.000 0.000 0.000 3/16380 680.0 0.361 1.719 0.839 0.000 0.000 0.000 3/16380 690.0 0.356 1.694 0.827 0.000 0.000 0.000 3/16380 700.0 0.351 1.670 0.816 0.000 0.000 0.000 3/16380 710.0 0.346 1.647 0.804 0.000 0.000 0.000 3/16380 720.0 0.341 1.624 0.793 0.000 0.000 0.000 3/16380 730.0 0.337 1.602 0.782 0.000 0.000 0.000 3/16380 740.0 0.332 1.581 0.772 0.000 0.000 0.000 3/16380 750.0 0.328 1.560 0.762 0.000 0.000 0.000 3/16380 760.0 0.323 1.540 0.752 0.000 0.000 0.000 3/16380 770.0 0.319 1.520 0.742 0.000 0.000 0.000 3/16380 780.0 0.315 1.501 0.733 0.000 0.000 0.000 3/16380 790.0 0.311 1.482 0.723 0.000 0.000 0.000 3/16380 800.0 0.307 1.464 0.714 0.000 0.000 0.000 3/16380 810.0 0.304 1.446 0.706 0.000 0.000 0.000 3/16380 820.0 0.300 1.429 0.697 0.000 0.000 0.000 3/16380 830.0 0.296 1.412 0.689 0.000 0.000 0.000 3/16380 840.0 0.293 1.395 0.681 0.000 0.000 0.000 3/16380 850.0 0.289 1.379 0.673 0.000 0.000 0.000 3/16380 860.0 0.286 1.363 0.665 0.000 0.000 0.000 3/16380 870.0 0.283 1.348 0.657 0.000 0.000 0.000 3/16380 880.0 0.280 1.332 0.650 0.000 0.000 0.000 3/16380 890.0 0.277 1.318 0.643 0.000 0.000 0.000 3/16380 900.0 0.274 1.303 0.636 0.000 0.000 0.000 3/16380 910.0 0.271 1.289 0.629 0.000 0.000 0.000 3/16380 920.0 0.268 1.275 0.622 0.000 0.000 0.000 3/16380 930.0 0.265 1.262 0.615 0.000 0.000 0.000 3/16380 940.0 0.262 1.248 0.609 0.000 0.000 0.000 3/16380 950.0 0.259 1.235 0.602 0.000 0.000 0.000 3/16380 960.0 0.257 1.223 0.596 0.000 0.000 0.000 3/16380 970.0 0.254 1.210 0.590 0.000 0.000 0.000 3/16380 980.0 0.251 1.198 0.584 0.000 0.000 0.000 3/16380 990.0 0.249 1.186 0.578 0.000 0.000 0.000 3/16380 1000.0 0.246 1.174 0.573 0.000 0.000 0.000 3/16380 Thermal conductivity related properties were written into "kappa-m3137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:40:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|