----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:51:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.025877460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.025877460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.359338000000001 Atomic positions (fractional): *1 P 0.49339667564406 0.51950446331280 0.37591350826983 30.974 2 P 0.50660332435594 0.48049553668720 0.87591350826983 30.974 3 P 0.51950446331280 0.49339667564406 0.62408649173017 30.974 4 P 0.01950446331281 0.00660332435594 0.62591350826983 30.974 5 P 0.98049553668720 0.99339667564406 0.12591350826983 30.974 6 P 0.00660332435594 0.01950446331281 0.37408649173017 30.974 7 P 0.99339667564406 0.98049553668720 0.87408649173017 30.974 8 P 0.48049553668720 0.50660332435594 0.12408649173017 30.974 *9 P 0.30271131310609 0.81990096559378 0.05878539011926 30.974 10 P 0.68009903440622 0.80271131310609 0.80878539011926 30.974 11 P 0.31990096559378 0.19728868689391 0.30878539011926 30.974 12 P 0.80271131310609 0.68009903440622 0.19121460988074 30.974 13 P 0.19728868689391 0.31990096559378 0.69121460988074 30.974 14 P 0.69728868689391 0.18009903440622 0.55878539011926 30.974 15 P 0.81990096559378 0.30271131310609 0.94121460988074 30.974 16 P 0.18009903440622 0.69728868689391 0.44121460988074 30.974 *17 Zn 0.84601838137960 0.36408077605627 0.44949378024647 65.380 18 Zn 0.15398161862040 0.63591922394373 0.94949378024647 65.380 19 Zn 0.36408077605627 0.84601838137960 0.55050621975353 65.380 20 Zn 0.86408077605627 0.65398161862040 0.69949378024647 65.380 21 Zn 0.13591922394373 0.34601838137960 0.19949378024647 65.380 22 Zn 0.65398161862040 0.86408077605627 0.30050621975353 65.380 23 Zn 0.34601838137960 0.13591922394373 0.80050621975353 65.380 24 Zn 0.63591922394373 0.15398161862040 0.05050621975353 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.025877460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.025877460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.359338000000001 Atomic positions (fractional): *1 P 0.49339667564406 0.51950446331280 0.37591350826983 30.974 > 1 2 P 0.50660332435594 0.48049553668720 0.87591350826983 30.974 > 2 3 P 0.51950446331280 0.49339667564406 0.62408649173017 30.974 > 3 4 P 0.01950446331281 0.00660332435594 0.62591350826983 30.974 > 4 5 P 0.98049553668720 0.99339667564406 0.12591350826983 30.974 > 5 6 P 0.00660332435594 0.01950446331281 0.37408649173017 30.974 > 6 7 P 0.99339667564406 0.98049553668720 0.87408649173017 30.974 > 7 8 P 0.48049553668720 0.50660332435594 0.12408649173017 30.974 > 8 *9 P 0.30271131310609 0.81990096559378 0.05878539011926 30.974 > 9 10 P 0.68009903440622 0.80271131310609 0.80878539011926 30.974 > 10 11 P 0.31990096559378 0.19728868689391 0.30878539011926 30.974 > 11 12 P 0.80271131310609 0.68009903440622 0.19121460988074 30.974 > 12 13 P 0.19728868689391 0.31990096559378 0.69121460988074 30.974 > 13 14 P 0.69728868689391 0.18009903440622 0.55878539011926 30.974 > 14 15 P 0.81990096559378 0.30271131310609 0.94121460988074 30.974 > 15 16 P 0.18009903440622 0.69728868689391 0.44121460988074 30.974 > 16 *17 Zn 0.84601838137960 0.36408077605627 0.44949378024647 65.380 > 17 18 Zn 0.15398161862040 0.63591922394373 0.94949378024647 65.380 > 18 19 Zn 0.36408077605627 0.84601838137960 0.55050621975353 65.380 > 19 20 Zn 0.86408077605627 0.65398161862040 0.69949378024647 65.380 > 20 21 Zn 0.13591922394373 0.34601838137960 0.19949378024647 65.380 > 21 22 Zn 0.65398161862040 0.86408077605627 0.30050621975353 65.380 > 22 23 Zn 0.34601838137960 0.13591922394373 0.80050621975353 65.380 > 23 24 Zn 0.63591922394373 0.15398161862040 0.05050621975353 65.380 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.051754920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.051754920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.359338000000001 Atomic positions (fractional): *1 P 0.24669833782203 0.25975223165640 0.37591350826983 30.974 > 1 2 P 0.74669833782203 0.25975223165640 0.37591350826983 30.974 > 1 3 P 0.24669833782203 0.75975223165640 0.37591350826983 30.974 > 1 4 P 0.74669833782203 0.75975223165640 0.37591350826983 30.974 > 1 5 P 0.25330166217797 0.24024776834360 0.87591350826983 30.974 > 2 6 P 0.75330166217797 0.24024776834360 0.87591350826983 30.974 > 2 7 P 0.25330166217797 0.74024776834360 0.87591350826983 30.974 > 2 8 P 0.75330166217797 0.74024776834360 0.87591350826983 30.974 > 2 9 P 0.25975223165640 0.24669833782203 0.62408649173017 30.974 > 3 10 P 0.75975223165640 0.24669833782203 0.62408649173017 30.974 > 3 11 P 0.25975223165640 0.74669833782203 0.62408649173017 30.974 > 3 12 P 0.75975223165640 0.74669833782203 0.62408649173017 30.974 > 3 13 P 0.00975223165640 0.00330166217797 0.62591350826983 30.974 > 4 14 P 0.50975223165640 0.00330166217797 0.62591350826983 30.974 > 4 15 P 0.00975223165640 0.50330166217797 0.62591350826983 30.974 > 4 16 P 0.50975223165640 0.50330166217797 0.62591350826983 30.974 > 4 17 P 0.49024776834360 0.49669833782203 0.12591350826983 30.974 > 5 18 P 0.99024776834360 0.49669833782203 0.12591350826983 30.974 > 5 19 P 0.49024776834360 0.99669833782203 0.12591350826983 30.974 > 5 20 P 0.99024776834360 0.99669833782203 0.12591350826983 30.974 > 5 21 P 0.00330166217797 0.00975223165640 0.37408649173017 30.974 > 6 22 P 0.50330166217797 0.00975223165640 0.37408649173017 30.974 > 6 23 P 0.00330166217797 0.50975223165640 0.37408649173017 30.974 > 6 24 P 0.50330166217797 0.50975223165640 0.37408649173017 30.974 > 6 25 P 0.49669833782203 0.49024776834360 0.87408649173017 30.974 > 7 26 P 0.99669833782203 0.49024776834360 0.87408649173017 30.974 > 7 27 P 0.49669833782203 0.99024776834360 0.87408649173017 30.974 > 7 28 P 0.99669833782203 0.99024776834360 0.87408649173017 30.974 > 7 29 P 0.24024776834360 0.25330166217797 0.12408649173017 30.974 > 8 30 P 0.74024776834360 0.25330166217797 0.12408649173017 30.974 > 8 31 P 0.24024776834360 0.75330166217797 0.12408649173017 30.974 > 8 32 P 0.74024776834360 0.75330166217797 0.12408649173017 30.974 > 8 *33 P 0.15135565655304 0.40995048279689 0.05878539011926 30.974 > 9 34 P 0.65135565655304 0.40995048279689 0.05878539011926 30.974 > 9 35 P 0.15135565655304 0.90995048279689 0.05878539011926 30.974 > 9 36 P 0.65135565655304 0.90995048279689 0.05878539011926 30.974 > 9 37 P 0.34004951720311 0.40135565655304 0.80878539011926 30.974 > 10 38 P 0.84004951720311 0.40135565655304 0.80878539011926 30.974 > 10 39 P 0.34004951720311 0.90135565655304 0.80878539011926 30.974 > 10 40 P 0.84004951720311 0.90135565655304 0.80878539011926 30.974 > 10 41 P 0.15995048279689 0.09864434344696 0.30878539011926 30.974 > 11 42 P 0.65995048279689 0.09864434344696 0.30878539011926 30.974 > 11 43 P 0.15995048279689 0.59864434344696 0.30878539011926 30.974 > 11 44 P 0.65995048279689 0.59864434344696 0.30878539011926 30.974 > 11 45 P 0.40135565655304 0.34004951720311 0.19121460988074 30.974 > 12 46 P 0.90135565655304 0.34004951720311 0.19121460988074 30.974 > 12 47 P 0.40135565655304 0.84004951720311 0.19121460988074 30.974 > 12 48 P 0.90135565655304 0.84004951720311 0.19121460988074 30.974 > 12 49 P 0.09864434344696 0.15995048279689 0.69121460988074 30.974 > 13 50 P 0.59864434344696 0.15995048279689 0.69121460988074 30.974 > 13 51 P 0.09864434344696 0.65995048279689 0.69121460988074 30.974 > 13 52 P 0.59864434344696 0.65995048279689 0.69121460988074 30.974 > 13 53 P 0.34864434344696 0.09004951720311 0.55878539011926 30.974 > 14 54 P 0.84864434344696 0.09004951720311 0.55878539011926 30.974 > 14 55 P 0.34864434344696 0.59004951720311 0.55878539011926 30.974 > 14 56 P 0.84864434344696 0.59004951720311 0.55878539011926 30.974 > 14 57 P 0.40995048279689 0.15135565655304 0.94121460988074 30.974 > 15 58 P 0.90995048279689 0.15135565655304 0.94121460988074 30.974 > 15 59 P 0.40995048279689 0.65135565655304 0.94121460988074 30.974 > 15 60 P 0.90995048279689 0.65135565655304 0.94121460988074 30.974 > 15 61 P 0.09004951720311 0.34864434344696 0.44121460988074 30.974 > 16 62 P 0.59004951720311 0.34864434344696 0.44121460988074 30.974 > 16 63 P 0.09004951720311 0.84864434344696 0.44121460988074 30.974 > 16 64 P 0.59004951720311 0.84864434344696 0.44121460988074 30.974 > 16 *65 Zn 0.42300919068980 0.18204038802814 0.44949378024647 65.380 > 17 66 Zn 0.92300919068980 0.18204038802814 0.44949378024647 65.380 > 17 67 Zn 0.42300919068980 0.68204038802814 0.44949378024647 65.380 > 17 68 Zn 0.92300919068980 0.68204038802814 0.44949378024647 65.380 > 17 69 Zn 0.07699080931020 0.31795961197186 0.94949378024647 65.380 > 18 70 Zn 0.57699080931020 0.31795961197186 0.94949378024647 65.380 > 18 71 Zn 0.07699080931020 0.81795961197186 0.94949378024647 65.380 > 18 72 Zn 0.57699080931020 0.81795961197186 0.94949378024647 65.380 > 18 73 Zn 0.18204038802814 0.42300919068980 0.55050621975353 65.380 > 19 74 Zn 0.68204038802814 0.42300919068980 0.55050621975353 65.380 > 19 75 Zn 0.18204038802814 0.92300919068980 0.55050621975353 65.380 > 19 76 Zn 0.68204038802814 0.92300919068980 0.55050621975353 65.380 > 19 77 Zn 0.43204038802814 0.32699080931020 0.69949378024647 65.380 > 20 78 Zn 0.93204038802814 0.32699080931020 0.69949378024647 65.380 > 20 79 Zn 0.43204038802814 0.82699080931020 0.69949378024647 65.380 > 20 80 Zn 0.93204038802814 0.82699080931020 0.69949378024647 65.380 > 20 81 Zn 0.06795961197186 0.17300919068980 0.19949378024647 65.380 > 21 82 Zn 0.56795961197186 0.17300919068980 0.19949378024647 65.380 > 21 83 Zn 0.06795961197186 0.67300919068980 0.19949378024647 65.380 > 21 84 Zn 0.56795961197186 0.67300919068980 0.19949378024647 65.380 > 21 85 Zn 0.32699080931020 0.43204038802814 0.30050621975353 65.380 > 22 86 Zn 0.82699080931020 0.43204038802814 0.30050621975353 65.380 > 22 87 Zn 0.32699080931020 0.93204038802814 0.30050621975353 65.380 > 22 88 Zn 0.82699080931020 0.93204038802814 0.30050621975353 65.380 > 22 89 Zn 0.17300919068980 0.06795961197186 0.80050621975353 65.380 > 23 90 Zn 0.67300919068980 0.06795961197186 0.80050621975353 65.380 > 23 91 Zn 0.17300919068980 0.56795961197186 0.80050621975353 65.380 > 23 92 Zn 0.67300919068980 0.56795961197186 0.80050621975353 65.380 > 23 93 Zn 0.31795961197186 0.07699080931020 0.05050621975353 65.380 > 24 94 Zn 0.81795961197186 0.07699080931020 0.05050621975353 65.380 > 24 95 Zn 0.31795961197186 0.57699080931020 0.05050621975353 65.380 > 24 96 Zn 0.81795961197186 0.57699080931020 0.05050621975353 65.380 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8176544 0.0000000 0.0000000 0.0000000 10.8176544 0.0000000 0.0000000 0.0000000 10.2631996 -------------------------- Born effective charges -------------------------- 1 P -0.9021513 -0.2556507 0.0601557 0.0248779 -0.6076040 0.2718138 -0.2896346 0.3361034 -0.8506180 2 P -0.9021513 -0.2556507 -0.0601557 0.0248779 -0.6076040 -0.2718138 0.2896346 -0.3361034 -0.8506180 3 P -0.6076040 0.0248779 -0.2718138 -0.2556507 -0.9021513 -0.0601557 -0.3361034 0.2896346 -0.8506180 4 P -0.6076040 -0.0248779 0.2718138 0.2556507 -0.9021513 -0.0601557 0.3361034 0.2896346 -0.8506180 5 P -0.6076040 -0.0248779 -0.2718138 0.2556507 -0.9021513 0.0601557 -0.3361034 -0.2896346 -0.8506180 6 P -0.9021513 0.2556507 0.0601557 -0.0248779 -0.6076040 -0.2718138 -0.2896346 -0.3361034 -0.8506180 7 P -0.9021513 0.2556507 -0.0601557 -0.0248779 -0.6076040 0.2718138 0.2896346 0.3361034 -0.8506180 8 P -0.6076040 0.0248779 0.2718138 -0.2556507 -0.9021513 0.0601557 0.3361034 -0.2896346 -0.8506180 9 P -0.5038780 -0.4793442 -0.2004513 -0.5445405 -0.5698421 -0.2370818 0.0535501 0.1068118 -0.6057052 10 P -0.5698421 0.5445405 0.2370818 0.4793442 -0.5038780 -0.2004513 -0.1068118 0.0535501 -0.6057052 11 P -0.5698421 0.5445405 -0.2370818 0.4793442 -0.5038780 0.2004513 0.1068118 -0.0535501 -0.6057052 12 P -0.5038780 0.4793442 0.2004513 0.5445405 -0.5698421 -0.2370818 -0.0535501 0.1068118 -0.6057052 13 P -0.5038780 0.4793442 -0.2004513 0.5445405 -0.5698421 0.2370818 0.0535501 -0.1068118 -0.6057052 14 P -0.5038780 -0.4793442 0.2004513 -0.5445405 -0.5698421 0.2370818 -0.0535501 -0.1068118 -0.6057052 15 P -0.5698421 -0.5445405 0.2370818 -0.4793442 -0.5038780 0.2004513 -0.1068118 -0.0535501 -0.6057052 16 P -0.5698421 -0.5445405 -0.2370818 -0.4793442 -0.5038780 -0.2004513 0.1068118 0.0535501 -0.6057052 17 Zn 1.4892370 0.0119729 -0.1836996 0.1441131 1.0942385 -0.0795185 -0.1998928 -0.3326847 1.4563231 18 Zn 1.4892370 0.0119729 0.1836996 0.1441131 1.0942385 0.0795185 0.1998928 0.3326847 1.4563231 19 Zn 1.0942385 0.1441131 0.0795185 0.0119729 1.4892370 0.1836996 0.3326847 0.1998928 1.4563231 20 Zn 1.0942385 -0.1441131 -0.0795185 -0.0119729 1.4892370 0.1836996 -0.3326847 0.1998928 1.4563231 21 Zn 1.0942385 -0.1441131 0.0795185 -0.0119729 1.4892370 -0.1836996 0.3326847 -0.1998928 1.4563231 22 Zn 1.4892370 -0.0119729 -0.1836996 -0.1441131 1.0942385 0.0795185 -0.1998928 0.3326847 1.4563231 23 Zn 1.4892370 -0.0119729 0.1836996 -0.1441131 1.0942385 -0.0795185 0.1998928 -0.3326847 1.4563231 24 Zn 1.0942385 0.1441131 -0.0795185 0.0119729 1.4892370 -0.1836996 -0.3326847 -0.1998928 1.4563231 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1350 Number of blocks in projector: 1350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1350, 1323), data: False |-- (162, 159), data: True |-- (300, 294), data: True |-- (312, 306), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 1.552 Solver_block: 200 / 400 - Time: 1.514 Solver_block: 300 / 400 - Time: 1.514 Solver_block: 400 / 400 - Time: 1.517 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.129 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1350 Number of blocks in projector: 1350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1350, 1323), data: False |-- (162, 159), data: True |-- (300, 294), data: True |-- (312, 306), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:51:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:51:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.025877460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.025877460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.359338000000001 Atomic positions (fractional): 1 P 0.49339667564406 0.51950446331280 0.37591350826983 30.974 2 P 0.50660332435594 0.48049553668720 0.87591350826983 30.974 3 P 0.51950446331280 0.49339667564406 0.62408649173017 30.974 4 P 0.01950446331281 0.00660332435594 0.62591350826983 30.974 5 P 0.98049553668720 0.99339667564406 0.12591350826983 30.974 6 P 0.00660332435594 0.01950446331281 0.37408649173017 30.974 7 P 0.99339667564406 0.98049553668720 0.87408649173017 30.974 8 P 0.48049553668720 0.50660332435594 0.12408649173017 30.974 9 P 0.30271131310609 0.81990096559378 0.05878539011926 30.974 10 P 0.68009903440622 0.80271131310609 0.80878539011926 30.974 11 P 0.31990096559378 0.19728868689391 0.30878539011926 30.974 12 P 0.80271131310609 0.68009903440622 0.19121460988074 30.974 13 P 0.19728868689391 0.31990096559378 0.69121460988074 30.974 14 P 0.69728868689391 0.18009903440622 0.55878539011926 30.974 15 P 0.81990096559378 0.30271131310609 0.94121460988074 30.974 16 P 0.18009903440622 0.69728868689391 0.44121460988074 30.974 17 Zn 0.84601838137960 0.36408077605627 0.44949378024647 65.380 18 Zn 0.15398161862040 0.63591922394373 0.94949378024647 65.380 19 Zn 0.36408077605627 0.84601838137960 0.55050621975353 65.380 20 Zn 0.86408077605627 0.65398161862040 0.69949378024647 65.380 21 Zn 0.13591922394373 0.34601838137960 0.19949378024647 65.380 22 Zn 0.65398161862040 0.86408077605627 0.30050621975353 65.380 23 Zn 0.34601838137960 0.13591922394373 0.80050621975353 65.380 24 Zn 0.63591922394373 0.15398161862040 0.05050621975353 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.051754920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.051754920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.359338000000001 Atomic positions (fractional): 1 P 0.24669833782203 0.25975223165640 0.37591350826983 30.974 > 1 2 P 0.74669833782203 0.25975223165640 0.37591350826983 30.974 > 1 3 P 0.24669833782203 0.75975223165640 0.37591350826983 30.974 > 1 4 P 0.74669833782203 0.75975223165640 0.37591350826983 30.974 > 1 5 P 0.25330166217797 0.24024776834360 0.87591350826983 30.974 > 5 6 P 0.75330166217797 0.24024776834360 0.87591350826983 30.974 > 5 7 P 0.25330166217797 0.74024776834360 0.87591350826983 30.974 > 5 8 P 0.75330166217797 0.74024776834360 0.87591350826983 30.974 > 5 9 P 0.25975223165640 0.24669833782203 0.62408649173017 30.974 > 9 10 P 0.75975223165640 0.24669833782203 0.62408649173017 30.974 > 9 11 P 0.25975223165640 0.74669833782203 0.62408649173017 30.974 > 9 12 P 0.75975223165640 0.74669833782203 0.62408649173017 30.974 > 9 13 P 0.00975223165640 0.00330166217797 0.62591350826983 30.974 > 13 14 P 0.50975223165640 0.00330166217797 0.62591350826983 30.974 > 13 15 P 0.00975223165640 0.50330166217797 0.62591350826983 30.974 > 13 16 P 0.50975223165640 0.50330166217797 0.62591350826983 30.974 > 13 17 P 0.49024776834360 0.49669833782203 0.12591350826983 30.974 > 17 18 P 0.99024776834360 0.49669833782203 0.12591350826983 30.974 > 17 19 P 0.49024776834360 0.99669833782203 0.12591350826983 30.974 > 17 20 P 0.99024776834360 0.99669833782203 0.12591350826983 30.974 > 17 21 P 0.00330166217797 0.00975223165640 0.37408649173017 30.974 > 21 22 P 0.50330166217797 0.00975223165640 0.37408649173017 30.974 > 21 23 P 0.00330166217797 0.50975223165640 0.37408649173017 30.974 > 21 24 P 0.50330166217797 0.50975223165640 0.37408649173017 30.974 > 21 25 P 0.49669833782203 0.49024776834360 0.87408649173017 30.974 > 25 26 P 0.99669833782203 0.49024776834360 0.87408649173017 30.974 > 25 27 P 0.49669833782203 0.99024776834360 0.87408649173017 30.974 > 25 28 P 0.99669833782203 0.99024776834360 0.87408649173017 30.974 > 25 29 P 0.24024776834360 0.25330166217797 0.12408649173017 30.974 > 29 30 P 0.74024776834360 0.25330166217797 0.12408649173017 30.974 > 29 31 P 0.24024776834360 0.75330166217797 0.12408649173017 30.974 > 29 32 P 0.74024776834360 0.75330166217797 0.12408649173017 30.974 > 29 33 P 0.15135565655304 0.40995048279689 0.05878539011926 30.974 > 33 34 P 0.65135565655304 0.40995048279689 0.05878539011926 30.974 > 33 35 P 0.15135565655304 0.90995048279689 0.05878539011926 30.974 > 33 36 P 0.65135565655304 0.90995048279689 0.05878539011926 30.974 > 33 37 P 0.34004951720311 0.40135565655304 0.80878539011926 30.974 > 37 38 P 0.84004951720311 0.40135565655304 0.80878539011926 30.974 > 37 39 P 0.34004951720311 0.90135565655304 0.80878539011926 30.974 > 37 40 P 0.84004951720311 0.90135565655304 0.80878539011926 30.974 > 37 41 P 0.15995048279689 0.09864434344696 0.30878539011926 30.974 > 41 42 P 0.65995048279689 0.09864434344696 0.30878539011926 30.974 > 41 43 P 0.15995048279689 0.59864434344696 0.30878539011926 30.974 > 41 44 P 0.65995048279689 0.59864434344696 0.30878539011926 30.974 > 41 45 P 0.40135565655304 0.34004951720311 0.19121460988074 30.974 > 45 46 P 0.90135565655304 0.34004951720311 0.19121460988074 30.974 > 45 47 P 0.40135565655304 0.84004951720311 0.19121460988074 30.974 > 45 48 P 0.90135565655304 0.84004951720311 0.19121460988074 30.974 > 45 49 P 0.09864434344696 0.15995048279689 0.69121460988074 30.974 > 49 50 P 0.59864434344696 0.15995048279689 0.69121460988074 30.974 > 49 51 P 0.09864434344696 0.65995048279689 0.69121460988074 30.974 > 49 52 P 0.59864434344696 0.65995048279689 0.69121460988074 30.974 > 49 53 P 0.34864434344696 0.09004951720311 0.55878539011926 30.974 > 53 54 P 0.84864434344696 0.09004951720311 0.55878539011926 30.974 > 53 55 P 0.34864434344696 0.59004951720311 0.55878539011926 30.974 > 53 56 P 0.84864434344696 0.59004951720311 0.55878539011926 30.974 > 53 57 P 0.40995048279689 0.15135565655304 0.94121460988074 30.974 > 57 58 P 0.90995048279689 0.15135565655304 0.94121460988074 30.974 > 57 59 P 0.40995048279689 0.65135565655304 0.94121460988074 30.974 > 57 60 P 0.90995048279689 0.65135565655304 0.94121460988074 30.974 > 57 61 P 0.09004951720311 0.34864434344696 0.44121460988074 30.974 > 61 62 P 0.59004951720311 0.34864434344696 0.44121460988074 30.974 > 61 63 P 0.09004951720311 0.84864434344696 0.44121460988074 30.974 > 61 64 P 0.59004951720311 0.84864434344696 0.44121460988074 30.974 > 61 65 Zn 0.42300919068980 0.18204038802814 0.44949378024647 65.380 > 65 66 Zn 0.92300919068980 0.18204038802814 0.44949378024647 65.380 > 65 67 Zn 0.42300919068980 0.68204038802814 0.44949378024647 65.380 > 65 68 Zn 0.92300919068980 0.68204038802814 0.44949378024647 65.380 > 65 69 Zn 0.07699080931020 0.31795961197186 0.94949378024647 65.380 > 69 70 Zn 0.57699080931020 0.31795961197186 0.94949378024647 65.380 > 69 71 Zn 0.07699080931020 0.81795961197186 0.94949378024647 65.380 > 69 72 Zn 0.57699080931020 0.81795961197186 0.94949378024647 65.380 > 69 73 Zn 0.18204038802814 0.42300919068980 0.55050621975353 65.380 > 73 74 Zn 0.68204038802814 0.42300919068980 0.55050621975353 65.380 > 73 75 Zn 0.18204038802814 0.92300919068980 0.55050621975353 65.380 > 73 76 Zn 0.68204038802814 0.92300919068980 0.55050621975353 65.380 > 73 77 Zn 0.43204038802814 0.32699080931020 0.69949378024647 65.380 > 77 78 Zn 0.93204038802814 0.32699080931020 0.69949378024647 65.380 > 77 79 Zn 0.43204038802814 0.82699080931020 0.69949378024647 65.380 > 77 80 Zn 0.93204038802814 0.82699080931020 0.69949378024647 65.380 > 77 81 Zn 0.06795961197186 0.17300919068980 0.19949378024647 65.380 > 81 82 Zn 0.56795961197186 0.17300919068980 0.19949378024647 65.380 > 81 83 Zn 0.06795961197186 0.67300919068980 0.19949378024647 65.380 > 81 84 Zn 0.56795961197186 0.67300919068980 0.19949378024647 65.380 > 81 85 Zn 0.32699080931020 0.43204038802814 0.30050621975353 65.380 > 85 86 Zn 0.82699080931020 0.43204038802814 0.30050621975353 65.380 > 85 87 Zn 0.32699080931020 0.93204038802814 0.30050621975353 65.380 > 85 88 Zn 0.82699080931020 0.93204038802814 0.30050621975353 65.380 > 85 89 Zn 0.17300919068980 0.06795961197186 0.80050621975353 65.380 > 89 90 Zn 0.67300919068980 0.06795961197186 0.80050621975353 65.380 > 89 91 Zn 0.17300919068980 0.56795961197186 0.80050621975353 65.380 > 89 92 Zn 0.67300919068980 0.56795961197186 0.80050621975353 65.380 > 89 93 Zn 0.31795961197186 0.07699080931020 0.05050621975353 65.380 > 93 94 Zn 0.81795961197186 0.07699080931020 0.05050621975353 65.380 > 93 95 Zn 0.31795961197186 0.57699080931020 0.05050621975353 65.380 > 93 96 Zn 0.81795961197186 0.57699080931020 0.05050621975353 65.380 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8176544 0.0000000 0.0000000 0.0000000 10.8176544 0.0000000 0.0000000 0.0000000 10.2631996 -------------------------- Born effective charges -------------------------- 1 P -0.9021513 -0.2556507 0.0601557 0.0248779 -0.6076040 0.2718138 -0.2896346 0.3361034 -0.8506180 2 P -0.9021513 -0.2556507 -0.0601557 0.0248779 -0.6076040 -0.2718138 0.2896346 -0.3361034 -0.8506180 3 P -0.6076040 0.0248779 -0.2718138 -0.2556507 -0.9021513 -0.0601557 -0.3361034 0.2896346 -0.8506180 4 P -0.6076040 -0.0248779 0.2718138 0.2556507 -0.9021513 -0.0601557 0.3361034 0.2896346 -0.8506180 5 P -0.6076040 -0.0248779 -0.2718138 0.2556507 -0.9021513 0.0601557 -0.3361034 -0.2896346 -0.8506180 6 P -0.9021513 0.2556507 0.0601557 -0.0248779 -0.6076040 -0.2718138 -0.2896346 -0.3361034 -0.8506180 7 P -0.9021513 0.2556507 -0.0601557 -0.0248779 -0.6076040 0.2718138 0.2896346 0.3361034 -0.8506180 8 P -0.6076040 0.0248779 0.2718138 -0.2556507 -0.9021513 0.0601557 0.3361034 -0.2896346 -0.8506180 9 P -0.5038780 -0.4793442 -0.2004513 -0.5445405 -0.5698421 -0.2370818 0.0535501 0.1068118 -0.6057052 10 P -0.5698421 0.5445405 0.2370818 0.4793442 -0.5038780 -0.2004513 -0.1068118 0.0535501 -0.6057052 11 P -0.5698421 0.5445405 -0.2370818 0.4793442 -0.5038780 0.2004513 0.1068118 -0.0535501 -0.6057052 12 P -0.5038780 0.4793442 0.2004513 0.5445405 -0.5698421 -0.2370818 -0.0535501 0.1068118 -0.6057052 13 P -0.5038780 0.4793442 -0.2004513 0.5445405 -0.5698421 0.2370818 0.0535501 -0.1068118 -0.6057052 14 P -0.5038780 -0.4793442 0.2004513 -0.5445405 -0.5698421 0.2370818 -0.0535501 -0.1068118 -0.6057052 15 P -0.5698421 -0.5445405 0.2370818 -0.4793442 -0.5038780 0.2004513 -0.1068118 -0.0535501 -0.6057052 16 P -0.5698421 -0.5445405 -0.2370818 -0.4793442 -0.5038780 -0.2004513 0.1068118 0.0535501 -0.6057052 17 Zn 1.4892370 0.0119729 -0.1836996 0.1441131 1.0942385 -0.0795185 -0.1998928 -0.3326847 1.4563231 18 Zn 1.4892370 0.0119729 0.1836996 0.1441131 1.0942385 0.0795185 0.1998928 0.3326847 1.4563231 19 Zn 1.0942385 0.1441131 0.0795185 0.0119729 1.4892370 0.1836996 0.3326847 0.1998928 1.4563231 20 Zn 1.0942385 -0.1441131 -0.0795185 -0.0119729 1.4892370 0.1836996 -0.3326847 0.1998928 1.4563231 21 Zn 1.0942385 -0.1441131 0.0795185 -0.0119729 1.4892370 -0.1836996 0.3326847 -0.1998928 1.4563231 22 Zn 1.4892370 -0.0119729 -0.1836996 -0.1441131 1.0942385 0.0795185 -0.1998928 0.3326847 1.4563231 23 Zn 1.4892370 -0.0119729 0.1836996 -0.1441131 1.0942385 -0.0795185 0.1998928 -0.3326847 1.4563231 24 Zn 1.0942385 0.1441131 -0.0795185 0.0119729 1.4892370 -0.1836996 -0.3326847 -0.1998928 1.4563231 ---------------------------------------------------------------------------- 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[ 33, 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[ 65, 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 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:51:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:51:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.025877460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.025877460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.359338000000001 Atomic positions (fractional): 1 P 0.49339667564406 0.51950446331280 0.37591350826983 30.974 2 P 0.50660332435594 0.48049553668720 0.87591350826983 30.974 3 P 0.51950446331280 0.49339667564406 0.62408649173017 30.974 4 P 0.01950446331281 0.00660332435594 0.62591350826983 30.974 5 P 0.98049553668720 0.99339667564406 0.12591350826983 30.974 6 P 0.00660332435594 0.01950446331281 0.37408649173017 30.974 7 P 0.99339667564406 0.98049553668720 0.87408649173017 30.974 8 P 0.48049553668720 0.50660332435594 0.12408649173017 30.974 9 P 0.30271131310609 0.81990096559378 0.05878539011926 30.974 10 P 0.68009903440622 0.80271131310609 0.80878539011926 30.974 11 P 0.31990096559378 0.19728868689391 0.30878539011926 30.974 12 P 0.80271131310609 0.68009903440622 0.19121460988074 30.974 13 P 0.19728868689391 0.31990096559378 0.69121460988074 30.974 14 P 0.69728868689391 0.18009903440622 0.55878539011926 30.974 15 P 0.81990096559378 0.30271131310609 0.94121460988074 30.974 16 P 0.18009903440622 0.69728868689391 0.44121460988074 30.974 17 Zn 0.84601838137960 0.36408077605627 0.44949378024647 65.380 18 Zn 0.15398161862040 0.63591922394373 0.94949378024647 65.380 19 Zn 0.36408077605627 0.84601838137960 0.55050621975353 65.380 20 Zn 0.86408077605627 0.65398161862040 0.69949378024647 65.380 21 Zn 0.13591922394373 0.34601838137960 0.19949378024647 65.380 22 Zn 0.65398161862040 0.86408077605627 0.30050621975353 65.380 23 Zn 0.34601838137960 0.13591922394373 0.80050621975353 65.380 24 Zn 0.63591922394373 0.15398161862040 0.05050621975353 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.051754920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.051754920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.359338000000001 Atomic positions (fractional): 1 P 0.24669833782203 0.25975223165640 0.37591350826983 30.974 > 1 2 P 0.74669833782203 0.25975223165640 0.37591350826983 30.974 > 1 3 P 0.24669833782203 0.75975223165640 0.37591350826983 30.974 > 1 4 P 0.74669833782203 0.75975223165640 0.37591350826983 30.974 > 1 5 P 0.25330166217797 0.24024776834360 0.87591350826983 30.974 > 5 6 P 0.75330166217797 0.24024776834360 0.87591350826983 30.974 > 5 7 P 0.25330166217797 0.74024776834360 0.87591350826983 30.974 > 5 8 P 0.75330166217797 0.74024776834360 0.87591350826983 30.974 > 5 9 P 0.25975223165640 0.24669833782203 0.62408649173017 30.974 > 9 10 P 0.75975223165640 0.24669833782203 0.62408649173017 30.974 > 9 11 P 0.25975223165640 0.74669833782203 0.62408649173017 30.974 > 9 12 P 0.75975223165640 0.74669833782203 0.62408649173017 30.974 > 9 13 P 0.00975223165640 0.00330166217797 0.62591350826983 30.974 > 13 14 P 0.50975223165640 0.00330166217797 0.62591350826983 30.974 > 13 15 P 0.00975223165640 0.50330166217797 0.62591350826983 30.974 > 13 16 P 0.50975223165640 0.50330166217797 0.62591350826983 30.974 > 13 17 P 0.49024776834360 0.49669833782203 0.12591350826983 30.974 > 17 18 P 0.99024776834360 0.49669833782203 0.12591350826983 30.974 > 17 19 P 0.49024776834360 0.99669833782203 0.12591350826983 30.974 > 17 20 P 0.99024776834360 0.99669833782203 0.12591350826983 30.974 > 17 21 P 0.00330166217797 0.00975223165640 0.37408649173017 30.974 > 21 22 P 0.50330166217797 0.00975223165640 0.37408649173017 30.974 > 21 23 P 0.00330166217797 0.50975223165640 0.37408649173017 30.974 > 21 24 P 0.50330166217797 0.50975223165640 0.37408649173017 30.974 > 21 25 P 0.49669833782203 0.49024776834360 0.87408649173017 30.974 > 25 26 P 0.99669833782203 0.49024776834360 0.87408649173017 30.974 > 25 27 P 0.49669833782203 0.99024776834360 0.87408649173017 30.974 > 25 28 P 0.99669833782203 0.99024776834360 0.87408649173017 30.974 > 25 29 P 0.24024776834360 0.25330166217797 0.12408649173017 30.974 > 29 30 P 0.74024776834360 0.25330166217797 0.12408649173017 30.974 > 29 31 P 0.24024776834360 0.75330166217797 0.12408649173017 30.974 > 29 32 P 0.74024776834360 0.75330166217797 0.12408649173017 30.974 > 29 33 P 0.15135565655304 0.40995048279689 0.05878539011926 30.974 > 33 34 P 0.65135565655304 0.40995048279689 0.05878539011926 30.974 > 33 35 P 0.15135565655304 0.90995048279689 0.05878539011926 30.974 > 33 36 P 0.65135565655304 0.90995048279689 0.05878539011926 30.974 > 33 37 P 0.34004951720311 0.40135565655304 0.80878539011926 30.974 > 37 38 P 0.84004951720311 0.40135565655304 0.80878539011926 30.974 > 37 39 P 0.34004951720311 0.90135565655304 0.80878539011926 30.974 > 37 40 P 0.84004951720311 0.90135565655304 0.80878539011926 30.974 > 37 41 P 0.15995048279689 0.09864434344696 0.30878539011926 30.974 > 41 42 P 0.65995048279689 0.09864434344696 0.30878539011926 30.974 > 41 43 P 0.15995048279689 0.59864434344696 0.30878539011926 30.974 > 41 44 P 0.65995048279689 0.59864434344696 0.30878539011926 30.974 > 41 45 P 0.40135565655304 0.34004951720311 0.19121460988074 30.974 > 45 46 P 0.90135565655304 0.34004951720311 0.19121460988074 30.974 > 45 47 P 0.40135565655304 0.84004951720311 0.19121460988074 30.974 > 45 48 P 0.90135565655304 0.84004951720311 0.19121460988074 30.974 > 45 49 P 0.09864434344696 0.15995048279689 0.69121460988074 30.974 > 49 50 P 0.59864434344696 0.15995048279689 0.69121460988074 30.974 > 49 51 P 0.09864434344696 0.65995048279689 0.69121460988074 30.974 > 49 52 P 0.59864434344696 0.65995048279689 0.69121460988074 30.974 > 49 53 P 0.34864434344696 0.09004951720311 0.55878539011926 30.974 > 53 54 P 0.84864434344696 0.09004951720311 0.55878539011926 30.974 > 53 55 P 0.34864434344696 0.59004951720311 0.55878539011926 30.974 > 53 56 P 0.84864434344696 0.59004951720311 0.55878539011926 30.974 > 53 57 P 0.40995048279689 0.15135565655304 0.94121460988074 30.974 > 57 58 P 0.90995048279689 0.15135565655304 0.94121460988074 30.974 > 57 59 P 0.40995048279689 0.65135565655304 0.94121460988074 30.974 > 57 60 P 0.90995048279689 0.65135565655304 0.94121460988074 30.974 > 57 61 P 0.09004951720311 0.34864434344696 0.44121460988074 30.974 > 61 62 P 0.59004951720311 0.34864434344696 0.44121460988074 30.974 > 61 63 P 0.09004951720311 0.84864434344696 0.44121460988074 30.974 > 61 64 P 0.59004951720311 0.84864434344696 0.44121460988074 30.974 > 61 65 Zn 0.42300919068980 0.18204038802814 0.44949378024647 65.380 > 65 66 Zn 0.92300919068980 0.18204038802814 0.44949378024647 65.380 > 65 67 Zn 0.42300919068980 0.68204038802814 0.44949378024647 65.380 > 65 68 Zn 0.92300919068980 0.68204038802814 0.44949378024647 65.380 > 65 69 Zn 0.07699080931020 0.31795961197186 0.94949378024647 65.380 > 69 70 Zn 0.57699080931020 0.31795961197186 0.94949378024647 65.380 > 69 71 Zn 0.07699080931020 0.81795961197186 0.94949378024647 65.380 > 69 72 Zn 0.57699080931020 0.81795961197186 0.94949378024647 65.380 > 69 73 Zn 0.18204038802814 0.42300919068980 0.55050621975353 65.380 > 73 74 Zn 0.68204038802814 0.42300919068980 0.55050621975353 65.380 > 73 75 Zn 0.18204038802814 0.92300919068980 0.55050621975353 65.380 > 73 76 Zn 0.68204038802814 0.92300919068980 0.55050621975353 65.380 > 73 77 Zn 0.43204038802814 0.32699080931020 0.69949378024647 65.380 > 77 78 Zn 0.93204038802814 0.32699080931020 0.69949378024647 65.380 > 77 79 Zn 0.43204038802814 0.82699080931020 0.69949378024647 65.380 > 77 80 Zn 0.93204038802814 0.82699080931020 0.69949378024647 65.380 > 77 81 Zn 0.06795961197186 0.17300919068980 0.19949378024647 65.380 > 81 82 Zn 0.56795961197186 0.17300919068980 0.19949378024647 65.380 > 81 83 Zn 0.06795961197186 0.67300919068980 0.19949378024647 65.380 > 81 84 Zn 0.56795961197186 0.67300919068980 0.19949378024647 65.380 > 81 85 Zn 0.32699080931020 0.43204038802814 0.30050621975353 65.380 > 85 86 Zn 0.82699080931020 0.43204038802814 0.30050621975353 65.380 > 85 87 Zn 0.32699080931020 0.93204038802814 0.30050621975353 65.380 > 85 88 Zn 0.82699080931020 0.93204038802814 0.30050621975353 65.380 > 85 89 Zn 0.17300919068980 0.06795961197186 0.80050621975353 65.380 > 89 90 Zn 0.67300919068980 0.06795961197186 0.80050621975353 65.380 > 89 91 Zn 0.17300919068980 0.56795961197186 0.80050621975353 65.380 > 89 92 Zn 0.67300919068980 0.56795961197186 0.80050621975353 65.380 > 89 93 Zn 0.31795961197186 0.07699080931020 0.05050621975353 65.380 > 93 94 Zn 0.81795961197186 0.07699080931020 0.05050621975353 65.380 > 93 95 Zn 0.31795961197186 0.57699080931020 0.05050621975353 65.380 > 93 96 Zn 0.81795961197186 0.57699080931020 0.05050621975353 65.380 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.8176544 0.0000000 0.0000000 0.0000000 10.8176544 0.0000000 0.0000000 0.0000000 10.2631996 -------------------------- Born effective charges -------------------------- 1 P -0.9021513 -0.2556507 0.0601557 0.0248779 -0.6076040 0.2718138 -0.2896346 0.3361034 -0.8506180 2 P -0.9021513 -0.2556507 -0.0601557 0.0248779 -0.6076040 -0.2718138 0.2896346 -0.3361034 -0.8506180 3 P -0.6076040 0.0248779 -0.2718138 -0.2556507 -0.9021513 -0.0601557 -0.3361034 0.2896346 -0.8506180 4 P -0.6076040 -0.0248779 0.2718138 0.2556507 -0.9021513 -0.0601557 0.3361034 0.2896346 -0.8506180 5 P -0.6076040 -0.0248779 -0.2718138 0.2556507 -0.9021513 0.0601557 -0.3361034 -0.2896346 -0.8506180 6 P -0.9021513 0.2556507 0.0601557 -0.0248779 -0.6076040 -0.2718138 -0.2896346 -0.3361034 -0.8506180 7 P -0.9021513 0.2556507 -0.0601557 -0.0248779 -0.6076040 0.2718138 0.2896346 0.3361034 -0.8506180 8 P -0.6076040 0.0248779 0.2718138 -0.2556507 -0.9021513 0.0601557 0.3361034 -0.2896346 -0.8506180 9 P -0.5038780 -0.4793442 -0.2004513 -0.5445405 -0.5698421 -0.2370818 0.0535501 0.1068118 -0.6057052 10 P -0.5698421 0.5445405 0.2370818 0.4793442 -0.5038780 -0.2004513 -0.1068118 0.0535501 -0.6057052 11 P -0.5698421 0.5445405 -0.2370818 0.4793442 -0.5038780 0.2004513 0.1068118 -0.0535501 -0.6057052 12 P -0.5038780 0.4793442 0.2004513 0.5445405 -0.5698421 -0.2370818 -0.0535501 0.1068118 -0.6057052 13 P -0.5038780 0.4793442 -0.2004513 0.5445405 -0.5698421 0.2370818 0.0535501 -0.1068118 -0.6057052 14 P -0.5038780 -0.4793442 0.2004513 -0.5445405 -0.5698421 0.2370818 -0.0535501 -0.1068118 -0.6057052 15 P -0.5698421 -0.5445405 0.2370818 -0.4793442 -0.5038780 0.2004513 -0.1068118 -0.0535501 -0.6057052 16 P -0.5698421 -0.5445405 -0.2370818 -0.4793442 -0.5038780 -0.2004513 0.1068118 0.0535501 -0.6057052 17 Zn 1.4892370 0.0119729 -0.1836996 0.1441131 1.0942385 -0.0795185 -0.1998928 -0.3326847 1.4563231 18 Zn 1.4892370 0.0119729 0.1836996 0.1441131 1.0942385 0.0795185 0.1998928 0.3326847 1.4563231 19 Zn 1.0942385 0.1441131 0.0795185 0.0119729 1.4892370 0.1836996 0.3326847 0.1998928 1.4563231 20 Zn 1.0942385 -0.1441131 -0.0795185 -0.0119729 1.4892370 0.1836996 -0.3326847 0.1998928 1.4563231 21 Zn 1.0942385 -0.1441131 0.0795185 -0.0119729 1.4892370 -0.1836996 0.3326847 -0.1998928 1.4563231 22 Zn 1.4892370 -0.0119729 -0.1836996 -0.1441131 1.0942385 0.0795185 -0.1998928 0.3326847 1.4563231 23 Zn 1.4892370 -0.0119729 0.1836996 -0.1441131 1.0942385 -0.0795185 0.1998928 -0.3326847 1.4563231 24 Zn 1.0942385 0.1441131 -0.0795185 0.0119729 1.4892370 -0.1836996 -0.3326847 -0.1998928 1.4563231 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 303, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 -0.000) 0.000 1.731 ( -0.000 0.000 -0.000) 0.000 1.774 ( -0.000 0.000 0.000) 0.000 1.797 ( -0.000 0.000 -0.000) 0.000 2.536 ( -0.000 0.000 -0.000) 0.000 2.536 ( 0.000 -0.000 0.000) 0.000 3.018 ( 0.000 -0.000 0.000) 0.000 3.018 ( 0.000 0.000 -0.000) 0.000 3.200 ( 0.000 -0.000 0.000) 0.000 3.284 ( 0.000 -0.000 -0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.747 ( -0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 -0.000) 0.000 3.779 ( 0.000 -0.000 -0.000) 0.000 3.839 ( 0.000 0.000 -0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 3.906 ( -0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 -0.000) 0.000 4.497 ( 0.000 -0.000 -0.000) 0.000 4.953 ( -0.000 0.000 0.000) 0.000 5.556 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 -0.000) 0.000 6.941 ( 0.000 0.000 -0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 7.067 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.440 ( 0.000 0.000 -0.000) 0.000 7.440 ( -0.000 -0.000 0.000) 0.000 7.542 ( -0.000 0.000 0.000) 0.000 8.481 ( 0.000 -0.000 0.000) 0.000 8.603 ( 0.000 -0.000 -0.000) 0.000 8.603 ( 0.000 0.000 -0.000) 0.000 8.700 ( -0.000 0.000 0.000) 0.000 9.720 ( -0.000 0.000 0.000) 0.000 9.720 ( 0.000 0.000 0.000) 0.000 9.746 ( 0.000 0.000 -0.000) 0.000 9.761 ( -0.000 0.000 0.000) 0.000 10.054 ( 0.000 -0.000 0.000) 0.000 10.087 ( 0.000 0.000 0.000) 0.000 10.087 ( 0.000 0.000 -0.000) 0.000 10.135 ( -0.000 0.000 0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 10.252 ( -0.000 0.000 0.000) 0.000 10.252 ( 0.000 -0.000 0.000) 0.000 10.813 ( 0.000 0.000 0.000) 0.000 10.894 ( 0.000 0.000 -0.000) 0.000 10.894 ( 0.000 0.000 -0.000) 0.000 10.918 ( 0.000 -0.000 0.000) 0.000 12.605 ( -0.000 0.000 0.000) 0.000 12.620 ( -0.000 0.000 -0.000) 0.000 12.620 ( 0.000 0.000 0.000) 0.000 12.660 ( 0.000 0.000 -0.000) 0.000 13.465 ( 0.000 -0.000 0.000) 0.000 13.465 ( 0.000 0.000 0.000) 0.000 13.478 ( 0.000 0.000 0.000) 0.000 13.482 ( 0.000 0.000 -0.000) 0.000 13.857 ( 0.000 0.000 0.000) 0.000 13.866 ( 0.000 0.000 -0.000) 0.000 13.866 ( -0.000 0.000 0.000) 0.000 13.874 ( 0.000 -0.000 0.000) 0.000 13.914 ( 0.000 -0.000 0.000) 0.000 14.092 ( 0.000 0.000 0.000) 0.000 14.092 ( 0.000 0.000 0.000) 0.000 14.256 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 33.813 0.000 0.000) 33.813 0.768 ( 37.288 0.000 0.000) 37.288 1.140 ( 55.370 0.000 0.000) 55.370 1.812 ( 7.226 0.000 0.000) 7.226 1.843 ( 8.731 0.000 0.000) 8.731 1.893 ( 12.421 0.000 0.000) 12.421 1.905 ( 11.357 0.000 0.000) 11.357 2.614 ( 6.571 0.000 0.000) 6.571 2.620 ( 8.050 0.000 0.000) 8.050 3.036 ( 3.056 0.000 0.000) 3.056 3.081 ( 6.585 0.000 0.000) 6.585 3.231 ( -4.387 0.000 0.000) 4.387 3.276 ( 4.819 0.000 0.000) 4.819 3.374 ( 2.526 0.000 0.000) 2.526 3.434 ( 4.940 0.000 0.000) 4.940 3.677 ( -1.592 0.000 0.000) 1.592 3.750 ( -0.986 0.000 0.000) 0.986 3.765 ( -1.420 0.000 0.000) 1.420 3.768 ( 2.075 0.000 0.000) 2.075 3.810 ( 2.293 0.000 0.000) 2.293 3.829 ( -0.752 0.000 0.000) 0.752 3.886 ( 6.301 0.000 0.000) 6.301 3.928 ( 3.010 0.000 0.000) 3.010 3.938 ( 4.683 0.000 0.000) 4.683 4.510 ( 0.709 0.000 0.000) 0.709 4.513 ( 1.720 0.000 0.000) 1.720 4.957 ( 0.430 0.000 0.000) 0.430 5.554 ( -0.207 0.000 0.000) 0.207 6.184 ( 2.797 0.000 0.000) 2.797 6.908 ( -3.813 0.000 0.000) 3.813 7.011 ( -4.069 0.000 0.000) 4.069 7.083 ( 1.572 0.000 0.000) 1.572 7.126 ( -0.462 0.000 0.000) 0.462 7.410 ( -2.181 0.000 0.000) 2.181 7.457 ( -0.699 0.000 0.000) 0.699 7.559 ( 1.731 0.000 0.000) 1.731 8.488 ( 0.506 0.000 0.000) 0.506 8.613 ( 0.990 0.000 0.000) 0.990 8.645 ( -0.662 0.000 0.000) 0.662 8.721 ( 1.543 0.000 0.000) 1.543 9.582 ( -8.907 0.000 0.000) 8.907 9.660 ( -7.389 0.000 0.000) 7.389 9.677 ( -3.965 0.000 0.000) 3.965 9.790 ( -0.405 0.000 0.000) 0.405 10.043 ( -3.477 0.000 0.000) 3.477 10.096 ( 4.098 0.000 0.000) 4.098 10.121 ( -2.737 0.000 0.000) 2.737 10.146 ( -2.397 0.000 0.000) 2.397 10.183 ( 6.511 0.000 0.000) 6.511 10.204 ( 1.435 0.000 0.000) 1.435 10.248 ( -0.720 0.000 0.000) 0.720 10.317 ( 4.760 0.000 0.000) 4.760 10.802 ( -1.150 0.000 0.000) 1.150 10.862 ( -2.476 0.000 0.000) 2.476 10.928 ( 0.243 0.000 0.000) 0.243 10.944 ( -0.553 0.000 0.000) 0.553 12.607 ( 0.152 0.000 0.000) 0.152 12.621 ( 0.118 0.000 0.000) 0.118 12.628 ( 0.466 0.000 0.000) 0.466 12.663 ( 0.326 0.000 0.000) 0.326 13.408 ( -5.204 0.000 0.000) 5.204 13.428 ( -4.955 0.000 0.000) 4.955 13.432 ( -3.388 0.000 0.000) 3.388 13.447 ( -3.461 0.000 0.000) 3.461 13.854 ( 0.241 0.000 0.000) 0.241 13.875 ( 0.915 0.000 0.000) 0.915 13.877 ( 1.112 0.000 0.000) 1.112 13.905 ( 2.303 0.000 0.000) 2.303 13.937 ( 1.806 0.000 0.000) 1.806 14.091 ( -0.690 0.000 0.000) 0.690 14.104 ( 1.024 0.000 0.000) 1.024 14.251 ( -0.552 0.000 0.000) 0.552 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 31.186 0.000 0.000) 31.186 1.473 ( 33.069 0.000 0.000) 33.069 1.961 ( 7.870 0.000 0.000) 7.870 2.005 ( 9.637 0.000 0.000) 9.637 2.064 ( 26.423 0.000 0.000) 26.423 2.212 ( 17.723 0.000 0.000) 17.723 2.336 ( 37.967 0.000 0.000) 37.967 2.729 ( 3.821 0.000 0.000) 3.821 2.831 ( 12.344 0.000 0.000) 12.344 3.115 ( -6.187 0.000 0.000) 6.187 3.136 ( 4.595 0.000 0.000) 4.595 3.259 ( 8.364 0.000 0.000) 8.364 3.323 ( 2.653 0.000 0.000) 2.653 3.491 ( 4.818 0.000 0.000) 4.818 3.508 ( 3.199 0.000 0.000) 3.199 3.643 ( -1.001 0.000 0.000) 1.001 3.717 ( -2.314 0.000 0.000) 2.314 3.729 ( -1.806 0.000 0.000) 1.806 3.800 ( 0.948 0.000 0.000) 0.948 3.824 ( 0.636 0.000 0.000) 0.636 3.881 ( 5.330 0.000 0.000) 5.330 4.035 ( 8.068 0.000 0.000) 8.068 4.076 ( 9.977 0.000 0.000) 9.977 4.135 ( 17.883 0.000 0.000) 17.883 4.531 ( 1.332 0.000 0.000) 1.332 4.569 ( 4.012 0.000 0.000) 4.012 4.981 ( 2.455 0.000 0.000) 2.455 5.555 ( 0.687 0.000 0.000) 0.687 6.247 ( 2.909 0.000 0.000) 2.909 6.772 ( -9.866 0.000 0.000) 9.866 6.891 ( -7.851 0.000 0.000) 7.851 7.073 ( -4.936 0.000 0.000) 4.936 7.142 ( 3.546 0.000 0.000) 3.546 7.390 ( 1.115 0.000 0.000) 1.115 7.454 ( 0.590 0.000 0.000) 0.590 7.619 ( 4.419 0.000 0.000) 4.419 8.488 ( -0.876 0.000 0.000) 0.876 8.618 ( -2.758 0.000 0.000) 2.758 8.639 ( 1.412 0.000 0.000) 1.412 8.740 ( -0.059 0.000 0.000) 0.059 9.408 ( -7.824 0.000 0.000) 7.824 9.518 ( -5.794 0.000 0.000) 5.794 9.577 ( -5.755 0.000 0.000) 5.755 9.751 ( -2.894 0.000 0.000) 2.894 9.967 ( -4.003 0.000 0.000) 4.003 10.023 ( -6.066 0.000 0.000) 6.066 10.112 ( -1.883 0.000 0.000) 1.883 10.175 ( 1.238 0.000 0.000) 1.238 10.196 ( 0.047 0.000 0.000) 0.047 10.228 ( 0.909 0.000 0.000) 0.909 10.355 ( 7.961 0.000 0.000) 7.961 10.423 ( 5.737 0.000 0.000) 5.737 10.768 ( -2.142 0.000 0.000) 2.142 10.806 ( -2.994 0.000 0.000) 2.994 10.921 ( -0.850 0.000 0.000) 0.850 10.929 ( -0.998 0.000 0.000) 0.998 12.613 ( 0.486 0.000 0.000) 0.486 12.625 ( 0.292 0.000 0.000) 0.292 12.644 ( 1.129 0.000 0.000) 1.129 12.673 ( 0.686 0.000 0.000) 0.686 13.275 ( -7.719 0.000 0.000) 7.719 13.296 ( -7.868 0.000 0.000) 7.868 13.346 ( -4.914 0.000 0.000) 4.914 13.358 ( -5.121 0.000 0.000) 5.121 13.869 ( 1.173 0.000 0.000) 1.173 13.902 ( 1.818 0.000 0.000) 1.818 13.905 ( 1.478 0.000 0.000) 1.478 13.955 ( 2.608 0.000 0.000) 2.608 13.971 ( 1.486 0.000 0.000) 1.486 14.073 ( -1.090 0.000 0.000) 1.090 14.123 ( 0.700 0.000 0.000) 0.700 14.234 ( -1.190 0.000 0.000) 1.190 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 26.086 0.000 0.000) 26.086 2.064 ( 25.470 0.000 0.000) 25.470 2.142 ( 11.278 0.000 0.000) 11.278 2.173 ( 8.955 0.000 0.000) 8.955 2.426 ( 12.599 0.000 0.000) 12.599 2.554 ( 15.242 0.000 0.000) 15.242 2.752 ( -0.014 0.000 0.000) 0.014 2.996 ( -4.716 0.000 0.000) 4.716 3.069 ( 9.964 0.000 0.000) 9.964 3.072 ( 23.607 0.000 0.000) 23.607 3.155 ( -0.828 0.000 0.000) 0.828 3.341 ( 0.665 0.000 0.000) 0.665 3.408 ( 2.273 0.000 0.000) 2.273 3.481 ( -2.720 0.000 0.000) 2.720 3.609 ( 5.514 0.000 0.000) 5.514 3.651 ( -0.291 0.000 0.000) 0.291 3.660 ( -2.609 0.000 0.000) 2.609 3.728 ( 4.001 0.000 0.000) 4.001 3.838 ( 3.582 0.000 0.000) 3.582 3.881 ( 7.529 0.000 0.000) 7.529 4.007 ( 6.889 0.000 0.000) 6.889 4.150 ( 3.332 0.000 0.000) 3.332 4.405 ( 19.128 0.000 0.000) 19.128 4.507 ( 15.060 0.000 0.000) 15.060 4.567 ( 3.099 0.000 0.000) 3.099 4.702 ( 11.989 0.000 0.000) 11.989 5.090 ( 10.002 0.000 0.000) 10.002 5.597 ( 3.885 0.000 0.000) 3.885 6.260 ( -3.025 0.000 0.000) 3.025 6.532 ( -13.398 0.000 0.000) 13.398 6.709 ( -10.045 0.000 0.000) 10.045 6.901 ( -11.998 0.000 0.000) 11.998 7.234 ( 5.613 0.000 0.000) 5.613 7.478 ( 1.625 0.000 0.000) 1.625 7.480 ( 7.884 0.000 0.000) 7.884 7.730 ( 6.501 0.000 0.000) 6.501 8.425 ( -6.234 0.000 0.000) 6.234 8.509 ( -8.446 0.000 0.000) 8.446 8.665 ( 1.131 0.000 0.000) 1.131 8.722 ( -1.224 0.000 0.000) 1.224 9.292 ( -3.614 0.000 0.000) 3.614 9.459 ( 0.016 0.000 0.000) 0.016 9.459 ( -5.853 0.000 0.000) 5.853 9.697 ( -2.064 0.000 0.000) 2.064 9.886 ( -4.208 0.000 0.000) 4.208 9.892 ( -6.966 0.000 0.000) 6.966 10.072 ( -1.890 0.000 0.000) 1.890 10.127 ( -2.986 0.000 0.000) 2.986 10.239 ( 0.188 0.000 0.000) 0.188 10.243 ( 1.777 0.000 0.000) 1.777 10.508 ( 7.171 0.000 0.000) 7.171 10.539 ( 5.764 0.000 0.000) 5.764 10.724 ( -2.051 0.000 0.000) 2.051 10.749 ( -2.582 0.000 0.000) 2.582 10.895 ( -1.831 0.000 0.000) 1.831 10.902 ( -1.762 0.000 0.000) 1.762 12.627 ( 0.921 0.000 0.000) 0.921 12.633 ( 0.493 0.000 0.000) 0.493 12.675 ( 2.109 0.000 0.000) 2.109 12.693 ( 1.481 0.000 0.000) 1.481 13.114 ( -8.241 0.000 0.000) 8.241 13.129 ( -8.646 0.000 0.000) 8.646 13.248 ( -4.641 0.000 0.000) 4.641 13.256 ( -4.834 0.000 0.000) 4.834 13.897 ( 1.574 0.000 0.000) 1.574 13.930 ( 0.984 0.000 0.000) 0.984 13.946 ( 2.549 0.000 0.000) 2.549 13.994 ( 0.849 0.000 0.000) 0.849 14.005 ( 2.423 0.000 0.000) 2.423 14.051 ( -0.980 0.000 0.000) 0.980 14.126 ( -0.468 0.000 0.000) 0.468 14.203 ( -1.846 0.000 0.000) 1.846 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 12.387 0.000 0.000) 12.387 2.368 ( 10.211 0.000 0.000) 10.211 2.442 ( 18.398 0.000 0.000) 18.398 2.483 ( 14.585 0.000 0.000) 14.585 2.562 ( 1.526 0.000 0.000) 1.526 2.731 ( -2.569 0.000 0.000) 2.569 2.752 ( 3.568 0.000 0.000) 3.568 2.958 ( 2.422 0.000 0.000) 2.422 3.092 ( -6.046 0.000 0.000) 6.046 3.217 ( 6.380 0.000 0.000) 6.380 3.247 ( -0.028 0.000 0.000) 0.028 3.326 ( -5.741 0.000 0.000) 5.741 3.380 ( 3.681 0.000 0.000) 3.681 3.482 ( -0.507 0.000 0.000) 0.507 3.560 ( -5.120 0.000 0.000) 5.120 3.590 ( -5.176 0.000 0.000) 5.176 3.741 ( 5.367 0.000 0.000) 5.367 3.816 ( 2.675 0.000 0.000) 2.675 3.943 ( 6.305 0.000 0.000) 6.305 4.124 ( 5.148 0.000 0.000) 5.148 4.138 ( 5.871 0.000 0.000) 5.871 4.184 ( 3.320 0.000 0.000) 3.320 4.667 ( 4.171 0.000 0.000) 4.171 4.669 ( 6.660 0.000 0.000) 6.660 4.751 ( 17.512 0.000 0.000) 17.512 5.030 ( 15.109 0.000 0.000) 15.109 5.431 ( 23.375 0.000 0.000) 23.375 5.703 ( 5.903 0.000 0.000) 5.903 6.072 ( -14.887 0.000 0.000) 14.887 6.277 ( -13.288 0.000 0.000) 13.288 6.517 ( -8.111 0.000 0.000) 8.111 6.630 ( -13.523 0.000 0.000) 13.523 7.361 ( 6.668 0.000 0.000) 6.668 7.503 ( 0.338 0.000 0.000) 0.338 7.689 ( 12.676 0.000 0.000) 12.676 7.875 ( 8.195 0.000 0.000) 8.195 8.235 ( -12.327 0.000 0.000) 12.327 8.297 ( -12.039 0.000 0.000) 12.039 8.682 ( 0.628 0.000 0.000) 0.628 8.704 ( -0.625 0.000 0.000) 0.625 9.259 ( -0.007 0.000 0.000) 0.007 9.354 ( -4.536 0.000 0.000) 4.536 9.508 ( 4.428 0.000 0.000) 4.428 9.682 ( 0.710 0.000 0.000) 0.710 9.752 ( -7.012 0.000 0.000) 7.012 9.800 ( -4.263 0.000 0.000) 4.263 10.045 ( -0.785 0.000 0.000) 0.785 10.074 ( -2.221 0.000 0.000) 2.221 10.241 ( 0.133 0.000 0.000) 0.133 10.258 ( -0.137 0.000 0.000) 0.137 10.635 ( 5.490 0.000 0.000) 5.490 10.645 ( 4.592 0.000 0.000) 4.592 10.693 ( -0.980 0.000 0.000) 0.980 10.709 ( -1.283 0.000 0.000) 1.283 10.850 ( -2.535 0.000 0.000) 2.535 10.858 ( -2.604 0.000 0.000) 2.604 12.643 ( 0.514 0.000 0.000) 0.514 12.644 ( 0.653 0.000 0.000) 0.653 12.731 ( 3.616 0.000 0.000) 3.616 12.740 ( 3.414 0.000 0.000) 3.414 12.957 ( -7.375 0.000 0.000) 7.375 12.963 ( -7.731 0.000 0.000) 7.731 13.171 ( -2.825 0.000 0.000) 2.825 13.176 ( -3.019 0.000 0.000) 3.019 13.927 ( 1.224 0.000 0.000) 1.224 13.943 ( 0.326 0.000 0.000) 0.326 14.000 ( 2.711 0.000 0.000) 2.711 14.007 ( 0.463 0.000 0.000) 0.463 14.028 ( -0.361 0.000 0.000) 0.361 14.061 ( 2.340 0.000 0.000) 2.340 14.104 ( -1.748 0.000 0.000) 1.748 14.161 ( -2.369 0.000 0.000) 2.369 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( -5.005 0.000 0.000) 5.005 2.470 ( 5.005 0.000 0.000) 5.005 2.588 ( -4.059 0.000 0.000) 4.059 2.588 ( 4.059 0.000 0.000) 4.059 2.656 ( -4.095 0.000 0.000) 4.095 2.656 ( 4.095 0.000 0.000) 4.095 2.881 ( -13.131 0.000 0.000) 13.131 2.881 ( 13.131 0.000 0.000) 13.131 3.103 ( -10.121 0.000 0.000) 10.121 3.103 ( 10.121 0.000 0.000) 10.121 3.329 ( -1.296 0.000 0.000) 1.296 3.329 ( 1.296 0.000 0.000) 1.296 3.449 ( -2.320 0.000 0.000) 2.320 3.449 ( 2.320 0.000 0.000) 2.320 3.489 ( -1.609 0.000 0.000) 1.609 3.489 ( 1.609 0.000 0.000) 1.609 3.821 ( -2.183 0.000 0.000) 2.183 3.821 ( 2.183 0.000 0.000) 2.183 4.066 ( -5.668 0.000 0.000) 5.668 4.066 ( 5.668 0.000 0.000) 5.668 4.221 ( -1.865 0.000 0.000) 1.865 4.221 ( 1.865 0.000 0.000) 1.865 4.715 ( -0.642 0.000 0.000) 0.642 4.715 ( 0.642 0.000 0.000) 0.642 5.109 ( -10.516 0.000 0.000) 10.516 5.109 ( 10.516 0.000 0.000) 10.516 5.817 ( -7.771 0.000 0.000) 7.771 5.817 ( 7.771 0.000 0.000) 7.771 5.917 ( -22.842 0.000 0.000) 22.842 5.917 ( 22.842 0.000 0.000) 22.842 6.452 ( -2.904 0.000 0.000) 2.904 6.452 ( 2.904 0.000 0.000) 2.904 7.471 ( -3.787 0.000 0.000) 3.787 7.471 ( 3.787 0.000 0.000) 3.787 7.963 ( -14.331 0.000 0.000) 14.331 7.963 ( 14.331 0.000 0.000) 14.331 8.063 ( -10.832 0.000 0.000) 10.832 8.063 ( 10.832 0.000 0.000) 10.832 8.693 ( -0.535 0.000 0.000) 0.535 8.693 ( 0.535 0.000 0.000) 0.535 9.284 ( -2.423 0.000 0.000) 2.423 9.284 ( 2.423 0.000 0.000) 2.423 9.618 ( -6.328 0.000 0.000) 6.328 9.618 ( 6.328 0.000 0.000) 6.328 9.723 ( -3.230 0.000 0.000) 3.230 9.723 ( 3.230 0.000 0.000) 3.230 10.044 ( -0.738 0.000 0.000) 0.738 10.044 ( 0.738 0.000 0.000) 0.738 10.248 ( -0.593 0.000 0.000) 0.593 10.248 ( 0.593 0.000 0.000) 0.593 10.684 ( -0.011 0.000 0.000) 0.011 10.684 ( 0.011 0.000 0.000) 0.011 10.709 ( -0.768 0.000 0.000) 0.768 10.709 ( 0.768 0.000 0.000) 0.768 10.816 ( -0.394 0.000 0.000) 0.394 10.816 ( 0.394 0.000 0.000) 0.394 12.650 ( -0.079 0.000 0.000) 0.079 12.650 ( 0.079 0.000 0.000) 0.079 12.824 ( -5.788 0.000 0.000) 5.788 12.824 ( 5.788 0.000 0.000) 5.788 12.830 ( -5.601 0.000 0.000) 5.601 12.830 ( 5.601 0.000 0.000) 5.601 13.143 ( -0.104 0.000 0.000) 0.104 13.143 ( 0.104 0.000 0.000) 0.104 13.943 ( -0.396 0.000 0.000) 0.396 13.943 ( 0.396 0.000 0.000) 0.396 14.015 ( -0.368 0.000 0.000) 0.368 14.015 ( 0.368 0.000 0.000) 0.368 14.059 ( -2.596 0.000 0.000) 2.596 14.059 ( 2.596 0.000 0.000) 2.596 14.111 ( -2.592 0.000 0.000) 2.592 14.111 ( 2.592 0.000 0.000) 2.592 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 21.737 21.737 0.000) 30.741 0.964 ( 22.764 22.764 0.000) 32.193 1.662 ( 35.729 35.729 0.000) 50.528 1.886 ( 8.540 8.540 0.000) 12.078 1.938 ( 7.078 7.078 0.000) 10.009 1.955 ( 9.266 9.266 0.000) 13.104 1.986 ( 7.580 7.580 0.000) 10.720 2.558 ( 1.097 1.097 0.000) 1.551 2.799 ( 9.739 9.739 0.000) 13.774 3.115 ( 6.722 6.722 0.000) 9.507 3.151 ( 4.778 4.778 0.000) 6.757 3.193 ( -2.745 -2.745 0.000) 3.882 3.306 ( 4.002 4.002 0.000) 5.659 3.371 ( 0.558 0.558 0.000) 0.789 3.490 ( 3.896 3.896 0.000) 5.509 3.658 ( -1.848 -1.848 0.000) 2.613 3.742 ( -0.840 -0.840 0.000) 1.188 3.749 ( -0.640 -0.640 0.000) 0.905 3.779 ( 1.073 1.073 0.000) 1.518 3.794 ( -0.659 -0.659 0.000) 0.933 3.871 ( 1.951 1.951 0.000) 2.759 3.909 ( 4.931 4.931 0.000) 6.974 3.976 ( 4.592 4.592 0.000) 6.493 4.016 ( 7.205 7.205 0.000) 10.189 4.517 ( 0.685 0.685 0.000) 0.968 4.524 ( 1.096 1.096 0.000) 1.550 4.961 ( 0.500 0.500 0.000) 0.707 5.551 ( -0.088 -0.088 0.000) 0.124 6.207 ( 2.099 2.099 0.000) 2.968 6.901 ( -5.284 -5.284 0.000) 7.472 6.903 ( -2.380 -2.380 0.000) 3.366 7.117 ( -1.196 -1.196 0.000) 1.692 7.158 ( 2.299 2.299 0.000) 3.251 7.331 ( -3.984 -3.984 0.000) 5.634 7.513 ( 2.943 2.943 0.000) 4.163 7.558 ( 0.616 0.616 0.000) 0.872 8.497 ( 0.785 0.785 0.000) 1.110 8.601 ( -0.158 -0.158 0.000) 0.223 8.663 ( 0.316 0.316 0.000) 0.446 8.728 ( 0.780 0.780 0.000) 1.104 9.508 ( -7.585 -7.585 0.000) 10.726 9.525 ( -7.026 -7.026 0.000) 9.937 9.704 ( -3.065 -3.065 0.000) 4.334 9.749 ( -1.894 -1.894 0.000) 2.679 10.046 ( -0.636 -0.636 0.000) 0.899 10.119 ( -1.982 -1.982 0.000) 2.802 10.124 ( -0.753 -0.753 0.000) 1.065 10.160 ( 3.373 3.373 0.000) 4.771 10.179 ( -0.176 -0.176 0.000) 0.250 10.232 ( 1.982 1.982 0.000) 2.803 10.239 ( 2.595 2.595 0.000) 3.670 10.367 ( 4.029 4.029 0.000) 5.698 10.792 ( -0.993 -0.993 0.000) 1.404 10.869 ( -0.924 -0.924 0.000) 1.307 10.892 ( -0.896 -0.896 0.000) 1.267 10.947 ( -0.510 -0.510 0.000) 0.721 12.610 ( 0.308 0.308 0.000) 0.436 12.624 ( 0.317 0.317 0.000) 0.448 12.634 ( 0.597 0.597 0.000) 0.844 12.667 ( 0.429 0.429 0.000) 0.607 13.369 ( -4.145 -4.145 0.000) 5.863 13.393 ( -3.019 -3.019 0.000) 4.270 13.393 ( -3.831 -3.831 0.000) 5.418 13.411 ( -3.268 -3.268 0.000) 4.621 13.864 ( 0.604 0.604 0.000) 0.855 13.872 ( 0.663 0.663 0.000) 0.937 13.901 ( 1.088 1.088 0.000) 1.538 13.902 ( 0.858 0.858 0.000) 1.213 13.961 ( 1.766 1.766 0.000) 2.498 14.096 ( 0.104 0.104 0.000) 0.147 14.104 ( 0.232 0.232 0.000) 0.328 14.246 ( -0.495 -0.495 0.000) 0.700 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 27.836 8.230 0.000) 29.027 1.492 ( 28.582 7.888 0.000) 29.650 2.012 ( 8.090 4.920 0.000) 9.468 2.065 ( 8.341 5.922 0.000) 10.230 2.170 ( 14.207 4.577 0.000) 14.926 2.200 ( 15.205 0.675 0.000) 15.220 2.551 ( 37.057 20.645 0.000) 42.420 2.641 ( 7.297 -2.440 0.000) 7.694 2.948 ( 5.128 4.891 0.000) 7.087 3.108 ( -3.533 0.035 0.000) 3.533 3.170 ( -1.085 4.278 0.000) 4.413 3.317 ( 7.041 0.553 0.000) 7.063 3.364 ( 2.959 5.324 0.000) 6.091 3.459 ( 6.665 0.323 0.000) 6.673 3.560 ( 1.370 1.750 0.000) 2.223 3.614 ( -0.661 -2.097 0.000) 2.198 3.705 ( -1.407 0.585 0.000) 1.524 3.756 ( -0.572 1.363 0.000) 1.478 3.785 ( 0.142 -0.384 0.000) 0.410 3.830 ( 3.483 -2.607 0.000) 4.351 3.893 ( 1.497 3.704 0.000) 3.995 4.094 ( 12.702 6.149 0.000) 14.112 4.108 ( 7.093 3.366 0.000) 7.851 4.246 ( 17.125 9.964 0.000) 19.812 4.533 ( 0.828 0.244 0.000) 0.864 4.563 ( 3.115 -0.624 0.000) 3.177 4.989 ( 2.923 1.031 0.000) 3.099 5.560 ( 1.319 0.673 0.000) 1.480 6.251 ( 1.769 0.242 0.000) 1.785 6.745 ( -9.851 -2.957 0.000) 10.285 6.833 ( -6.140 -4.822 0.000) 7.807 7.054 ( -5.801 -2.306 0.000) 6.242 7.187 ( 1.910 3.580 0.000) 4.058 7.304 ( 1.532 -4.792 0.000) 5.031 7.542 ( 1.205 5.255 0.000) 5.391 7.629 ( 5.691 1.479 0.000) 5.880 8.504 ( -0.671 1.433 0.000) 1.583 8.595 ( -1.423 -1.360 0.000) 1.969 8.658 ( -0.492 0.805 0.000) 0.943 8.733 ( -0.689 -0.829 0.000) 1.078 9.343 ( -7.549 -5.873 0.000) 9.565 9.399 ( -5.320 -7.698 0.000) 9.357 9.607 ( -5.353 -0.507 0.000) 5.377 9.711 ( -2.165 -2.836 0.000) 3.568 10.000 ( -3.587 1.849 0.000) 4.036 10.037 ( -5.672 1.242 0.000) 5.807 10.099 ( -1.866 -1.557 0.000) 2.430 10.149 ( -1.747 -3.309 0.000) 3.742 10.232 ( 3.393 3.744 0.000) 5.053 10.271 ( 1.964 4.769 0.000) 5.157 10.365 ( 7.697 1.197 0.000) 7.790 10.461 ( 5.282 3.350 0.000) 6.255 10.765 ( -1.613 -0.264 0.000) 1.635 10.821 ( -2.843 1.321 0.000) 3.135 10.896 ( 0.156 -1.952 0.000) 1.959 10.927 ( -1.437 -0.587 0.000) 1.553 12.620 ( 0.757 0.746 0.000) 1.063 12.634 ( 0.633 0.853 0.000) 1.062 12.653 ( 1.319 0.918 0.000) 1.607 12.681 ( 0.951 0.786 0.000) 1.234 13.256 ( -6.762 -1.976 0.000) 7.045 13.280 ( -7.034 -1.685 0.000) 7.232 13.322 ( -4.093 -2.214 0.000) 4.654 13.331 ( -4.500 -2.591 0.000) 5.193 13.877 ( 0.962 0.753 0.000) 1.221 13.899 ( 1.641 -0.080 0.000) 1.643 13.916 ( 1.218 1.004 0.000) 1.578 13.942 ( 2.157 -0.472 0.000) 2.208 13.994 ( 1.531 1.490 0.000) 2.136 14.082 ( -1.070 0.810 0.000) 1.342 14.118 ( 0.678 -0.463 0.000) 0.821 14.230 ( -1.099 -0.341 0.000) 1.151 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 22.955 3.729 0.000) 23.256 2.034 ( 24.368 -0.166 0.000) 24.369 2.176 ( 9.251 3.097 0.000) 9.756 2.249 ( 10.501 7.084 0.000) 12.667 2.457 ( 13.300 1.737 0.000) 13.413 2.526 ( 15.863 -2.202 0.000) 16.015 2.725 ( 3.139 -2.491 0.000) 4.008 2.951 ( -1.694 -1.599 0.000) 2.330 3.043 ( 4.565 -5.174 0.000) 6.900 3.079 ( -5.587 1.583 0.000) 5.807 3.268 ( 13.861 12.446 0.000) 18.628 3.351 ( -0.685 1.858 0.000) 1.980 3.461 ( 2.513 -0.882 0.000) 2.664 3.521 ( -0.082 3.423 0.000) 3.424 3.591 ( 3.775 -0.919 0.000) 3.886 3.645 ( 1.426 2.509 0.000) 2.886 3.711 ( 0.437 2.501 0.000) 2.539 3.742 ( 2.488 1.989 0.000) 3.185 3.823 ( 5.079 -0.462 0.000) 5.100 3.896 ( 6.030 -0.686 0.000) 6.069 3.966 ( 5.443 -1.391 0.000) 5.618 4.207 ( 2.878 3.581 0.000) 4.594 4.383 ( 13.208 -0.891 0.000) 13.238 4.547 ( 3.767 -0.225 0.000) 3.774 4.583 ( 7.049 2.136 0.000) 7.366 4.729 ( 18.766 5.003 0.000) 19.422 5.116 ( 11.204 2.859 0.000) 11.563 5.617 ( 4.626 2.099 0.000) 5.080 6.245 ( -3.493 -1.597 0.000) 3.841 6.508 ( -13.387 -2.373 0.000) 13.596 6.675 ( -9.099 -3.491 0.000) 9.746 6.879 ( -11.579 -2.238 0.000) 11.793 7.252 ( 4.501 1.226 0.000) 4.665 7.381 ( 5.510 -2.990 0.000) 6.270 7.594 ( 4.399 5.009 0.000) 6.666 7.760 ( 7.206 3.340 0.000) 7.942 8.439 ( -6.532 1.228 0.000) 6.646 8.502 ( -8.028 -0.623 0.000) 8.052 8.660 ( 0.532 -0.688 0.000) 0.870 8.709 ( -1.206 -1.479 0.000) 1.908 9.234 ( -3.170 -5.076 0.000) 5.985 9.331 ( -1.758 -6.523 0.000) 6.756 9.516 ( -3.030 0.378 0.000) 3.054 9.676 ( -0.969 -1.327 0.000) 1.643 9.903 ( -6.863 0.798 0.000) 6.910 9.920 ( -4.928 2.544 0.000) 5.546 10.060 ( -1.866 -1.497 0.000) 2.392 10.109 ( -2.296 -1.791 0.000) 2.912 10.277 ( 1.383 4.184 0.000) 4.406 10.315 ( 1.963 6.241 0.000) 6.543 10.513 ( 6.976 0.872 0.000) 7.030 10.570 ( 5.526 2.773 0.000) 6.182 10.731 ( -1.621 0.686 0.000) 1.760 10.767 ( -2.454 1.700 0.000) 2.985 10.889 ( -1.042 -0.594 0.000) 1.200 10.892 ( -1.868 -0.812 0.000) 2.037 12.640 ( 1.190 1.313 0.000) 1.772 12.649 ( 0.882 1.555 0.000) 1.787 12.689 ( 2.329 1.323 0.000) 2.678 12.707 ( 1.780 1.345 0.000) 2.231 13.112 ( -7.477 -0.250 0.000) 7.481 13.128 ( -7.927 -0.128 0.000) 7.928 13.238 ( -4.103 -0.975 0.000) 4.217 13.242 ( -4.187 -1.367 0.000) 4.404 13.902 ( 1.422 0.415 0.000) 1.481 13.928 ( 1.134 -0.126 0.000) 1.141 13.950 ( 2.202 0.422 0.000) 2.242 13.982 ( 1.703 -0.529 0.000) 1.783 14.023 ( 1.486 1.125 0.000) 1.864 14.059 ( -1.111 0.733 0.000) 1.331 14.122 ( -0.388 -0.388 0.000) 0.549 14.202 ( -1.756 -0.146 0.000) 1.762 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 11.508 0.485 0.000) 11.518 2.409 ( 10.985 -2.503 0.000) 11.267 2.423 ( 14.425 0.491 0.000) 14.433 2.477 ( 12.411 6.178 0.000) 13.864 2.646 ( 5.064 4.897 0.000) 7.045 2.705 ( 1.175 1.016 0.000) 1.553 2.845 ( 6.394 1.530 0.000) 6.575 2.918 ( -6.194 -5.844 0.000) 8.516 2.923 ( 1.745 -5.288 0.000) 5.569 3.130 ( 1.278 -5.283 0.000) 5.435 3.314 ( -2.870 1.040 0.000) 3.053 3.350 ( 2.236 3.264 0.000) 3.957 3.419 ( -4.278 1.548 0.000) 4.549 3.542 ( -4.836 2.898 0.000) 5.638 3.557 ( -0.119 4.722 0.000) 4.723 3.657 ( -3.100 1.831 0.000) 3.600 3.743 ( 4.389 0.794 0.000) 4.461 3.808 ( 2.437 -0.422 0.000) 2.473 3.924 ( 5.677 -1.771 0.000) 5.947 4.059 ( 4.133 -4.339 0.000) 5.993 4.141 ( 7.488 -0.138 0.000) 7.489 4.221 ( -0.896 1.775 0.000) 1.989 4.558 ( 5.480 -7.519 0.000) 9.304 4.626 ( 2.092 -5.919 0.000) 6.277 4.779 ( 17.841 2.364 0.000) 17.997 5.102 ( 13.803 6.556 0.000) 15.281 5.461 ( 22.370 3.001 0.000) 22.571 5.730 ( 5.802 2.594 0.000) 6.356 6.068 ( -13.639 -0.459 0.000) 13.647 6.250 ( -12.845 -2.531 0.000) 13.092 6.501 ( -7.295 -1.861 0.000) 7.529 6.620 ( -12.994 -1.058 0.000) 13.037 7.359 ( 5.875 -0.417 0.000) 5.890 7.472 ( 2.350 -1.273 0.000) 2.672 7.739 ( 10.395 3.419 0.000) 10.943 7.912 ( 8.153 3.850 0.000) 9.016 8.247 ( -12.133 0.896 0.000) 12.166 8.303 ( -11.079 0.762 0.000) 11.105 8.670 ( 0.422 -1.397 0.000) 1.460 8.692 ( -0.655 -1.363 0.000) 1.512 9.211 ( 0.529 -4.027 0.000) 4.061 9.294 ( -2.476 -4.343 0.000) 4.999 9.516 ( 3.053 -0.094 0.000) 3.055 9.679 ( 1.113 0.049 0.000) 1.114 9.760 ( -6.985 0.486 0.000) 7.002 9.823 ( -4.788 1.908 0.000) 5.154 10.032 ( -0.754 -1.245 0.000) 1.455 10.063 ( -2.074 -1.036 0.000) 2.318 10.301 ( 1.163 5.753 0.000) 5.869 10.336 ( 0.058 6.995 0.000) 6.995 10.637 ( 5.274 0.624 0.000) 5.311 10.671 ( 4.126 2.071 0.000) 4.616 10.708 ( -0.457 1.410 0.000) 1.482 10.727 ( -1.485 1.748 0.000) 2.293 10.847 ( -2.359 -0.251 0.000) 2.372 10.861 ( -1.987 0.302 0.000) 2.010 12.662 ( 0.902 1.905 0.000) 2.108 12.666 ( 0.728 2.073 0.000) 2.197 12.748 ( 3.728 1.661 0.000) 4.081 12.758 ( 3.539 1.761 0.000) 3.954 12.967 ( -6.951 0.928 0.000) 7.012 12.975 ( -7.194 1.118 0.000) 7.280 13.169 ( -2.562 -0.273 0.000) 2.576 13.172 ( -2.644 -0.306 0.000) 2.661 13.929 ( 1.159 0.204 0.000) 1.176 13.943 ( 0.422 0.044 0.000) 0.424 13.995 ( 1.718 -0.335 0.000) 1.750 14.012 ( 1.740 0.364 0.000) 1.778 14.033 ( -0.745 0.490 0.000) 0.891 14.065 ( 2.068 0.446 0.000) 2.116 14.102 ( -1.592 -0.161 0.000) 1.600 14.161 ( -2.295 0.033 0.000) 2.295 ======================= Grid point 16 (11/42) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -5.038 -0.932 0.000) 5.123 2.459 ( 5.038 -0.932 0.000) 5.123 2.635 ( -7.161 2.156 0.000) 7.478 2.635 ( 7.161 2.156 0.000) 7.478 2.666 ( -3.474 2.313 0.000) 4.174 2.666 ( 3.474 2.313 0.000) 4.174 2.854 ( -3.719 -2.090 0.000) 4.266 2.854 ( 3.719 -2.090 0.000) 4.266 3.067 ( -6.760 -2.600 0.000) 7.243 3.067 ( 6.760 -2.600 0.000) 7.243 3.327 ( -4.168 -1.428 0.000) 4.406 3.327 ( 4.168 -1.428 0.000) 4.406 3.429 ( -5.165 4.112 0.000) 6.602 3.429 ( 5.165 4.112 0.000) 6.602 3.583 ( -3.032 3.335 0.000) 4.507 3.583 ( 3.032 3.335 0.000) 4.507 3.812 ( -1.993 -0.687 0.000) 2.108 3.812 ( 1.993 -0.687 0.000) 2.108 4.046 ( -5.254 -2.015 0.000) 5.627 4.046 ( 5.254 -2.015 0.000) 5.627 4.200 ( -1.856 -2.145 0.000) 2.837 4.200 ( 1.856 -2.145 0.000) 2.837 4.625 ( -1.671 -8.176 0.000) 8.345 4.625 ( 1.671 -8.176 0.000) 8.345 5.144 ( -11.721 3.176 0.000) 12.143 5.144 ( 11.721 3.176 0.000) 12.143 5.832 ( -5.389 1.422 0.000) 5.573 5.832 ( 5.389 1.422 0.000) 5.573 5.922 ( -19.400 0.533 0.000) 19.407 5.922 ( 19.400 0.533 0.000) 19.407 6.445 ( -3.050 -0.818 0.000) 3.158 6.445 ( 3.050 -0.818 0.000) 3.158 7.459 ( -3.408 -0.838 0.000) 3.509 7.459 ( 3.408 -0.838 0.000) 3.509 7.985 ( -13.385 1.690 0.000) 13.491 7.985 ( 13.385 1.690 0.000) 13.491 8.091 ( -9.773 2.836 0.000) 10.176 8.091 ( 9.773 2.836 0.000) 10.176 8.679 ( -0.591 -1.531 0.000) 1.641 8.679 ( 0.591 -1.531 0.000) 1.641 9.242 ( -2.358 -3.315 0.000) 4.068 9.242 ( 2.358 -3.315 0.000) 4.068 9.614 ( -6.221 -0.448 0.000) 6.237 9.614 ( 6.221 -0.448 0.000) 6.237 9.738 ( -3.518 1.352 0.000) 3.769 9.738 ( 3.518 1.352 0.000) 3.769 10.033 ( -0.839 -1.018 0.000) 1.319 10.033 ( 0.839 -1.018 0.000) 1.319 10.324 ( -1.055 6.907 0.000) 6.987 10.324 ( 1.055 6.907 0.000) 6.987 10.698 ( -0.610 1.324 0.000) 1.458 10.698 ( 0.610 1.324 0.000) 1.458 10.720 ( -1.063 1.150 0.000) 1.566 10.720 ( 1.063 1.150 0.000) 1.566 10.822 ( -0.950 0.695 0.000) 1.178 10.822 ( 0.950 0.695 0.000) 1.178 12.673 ( -0.109 2.225 0.000) 2.228 12.673 ( 0.109 2.225 0.000) 2.228 12.840 ( -5.179 1.540 0.000) 5.403 12.840 ( 5.179 1.540 0.000) 5.403 12.849 ( -5.071 1.785 0.000) 5.376 12.849 ( 5.071 1.785 0.000) 5.376 13.144 ( -0.090 0.019 0.000) 0.092 13.144 ( 0.090 0.019 0.000) 0.092 13.944 ( -0.371 0.129 0.000) 0.393 13.944 ( 0.371 0.129 0.000) 0.393 14.015 ( -0.769 0.072 0.000) 0.772 14.015 ( 0.769 0.072 0.000) 0.772 14.060 ( -2.403 0.093 0.000) 2.405 14.060 ( 2.403 0.093 0.000) 2.405 14.113 ( -2.483 0.206 0.000) 2.491 14.113 ( 2.483 0.206 0.000) 2.491 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 16.930 16.930 0.000) 23.942 1.774 ( 17.142 17.142 0.000) 24.243 2.125 ( 5.523 5.523 0.000) 7.811 2.223 ( 9.227 9.227 0.000) 13.049 2.275 ( 7.816 7.816 0.000) 11.054 2.288 ( 8.722 8.722 0.000) 12.335 2.622 ( 2.296 2.296 0.000) 3.247 2.935 ( 6.503 6.503 0.000) 9.196 2.980 ( -0.440 -0.440 0.000) 0.623 3.233 ( 16.412 16.412 0.000) 23.210 3.249 ( -0.897 -0.897 0.000) 1.269 3.317 ( 2.847 2.847 0.000) 4.026 3.410 ( -0.141 -0.141 0.000) 0.199 3.513 ( 5.254 5.254 0.000) 7.431 3.579 ( 0.858 0.858 0.000) 1.214 3.603 ( 1.275 1.275 0.000) 1.803 3.729 ( 0.319 0.319 0.000) 0.451 3.746 ( -0.070 -0.070 0.000) 0.099 3.798 ( 1.505 1.505 0.000) 2.129 3.832 ( 0.965 0.965 0.000) 1.365 3.934 ( 0.963 0.963 0.000) 1.362 4.187 ( 4.277 4.277 0.000) 6.048 4.263 ( 8.294 8.294 0.000) 11.729 4.520 ( 13.216 13.216 0.000) 18.691 4.536 ( -1.213 -1.213 0.000) 1.716 4.559 ( 6.073 6.073 0.000) 8.589 5.040 ( 4.927 4.927 0.000) 6.968 5.594 ( 3.016 3.016 0.000) 4.265 6.246 ( -1.067 -1.067 0.000) 1.509 6.646 ( -7.316 -7.316 0.000) 10.346 6.714 ( -7.057 -7.057 0.000) 9.980 6.972 ( -6.083 -6.083 0.000) 8.602 7.233 ( -0.470 -0.470 0.000) 0.665 7.280 ( 4.493 4.493 0.000) 6.354 7.611 ( 2.145 2.145 0.000) 3.034 7.717 ( 6.896 6.896 0.000) 9.753 8.532 ( 0.587 0.587 0.000) 0.830 8.560 ( -2.559 -2.559 0.000) 3.619 8.658 ( -0.875 -0.875 0.000) 1.237 8.695 ( -2.988 -2.988 0.000) 4.226 9.212 ( -6.110 -6.110 0.000) 8.640 9.273 ( -4.245 -4.245 0.000) 6.004 9.556 ( -3.708 -3.708 0.000) 5.244 9.670 ( -1.138 -1.138 0.000) 1.609 10.007 ( -1.350 -1.350 0.000) 1.909 10.033 ( -4.437 -4.437 0.000) 6.275 10.061 ( -0.929 -0.929 0.000) 1.313 10.076 ( -2.466 -2.466 0.000) 3.487 10.315 ( 4.245 4.245 0.000) 6.003 10.398 ( 5.260 5.260 0.000) 7.439 10.408 ( 4.786 4.786 0.000) 6.768 10.543 ( 4.653 4.653 0.000) 6.581 10.759 ( -0.388 -0.388 0.000) 0.548 10.847 ( 0.010 0.010 0.000) 0.015 10.855 ( -0.884 -0.884 0.000) 1.250 10.907 ( -1.320 -1.320 0.000) 1.866 12.643 ( 1.499 1.499 0.000) 2.120 12.658 ( 1.534 1.534 0.000) 2.170 12.680 ( 1.809 1.809 0.000) 2.559 12.705 ( 1.626 1.626 0.000) 2.300 13.195 ( -4.079 -4.079 0.000) 5.769 13.225 ( -4.068 -4.068 0.000) 5.754 13.264 ( -3.409 -3.409 0.000) 4.821 13.271 ( -2.987 -2.987 0.000) 4.224 13.894 ( 0.855 0.855 0.000) 1.210 13.906 ( 0.967 0.967 0.000) 1.368 13.940 ( 0.837 0.837 0.000) 1.184 13.946 ( 1.358 1.358 0.000) 1.921 14.022 ( 1.246 1.246 0.000) 1.763 14.092 ( -0.333 -0.333 0.000) 0.471 14.110 ( 0.027 0.027 0.000) 0.039 14.219 ( -0.819 -0.819 0.000) 1.159 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 17.924 6.956 0.000) 19.226 2.116 ( 16.330 7.308 0.000) 17.891 2.230 ( 5.769 1.094 0.000) 5.872 2.435 ( 11.898 11.056 0.000) 16.242 2.466 ( 10.553 -1.415 0.000) 10.648 2.521 ( 12.890 4.480 0.000) 13.646 2.698 ( 4.275 0.333 0.000) 4.288 2.931 ( -2.999 -0.446 0.000) 3.032 2.969 ( -0.538 -1.176 0.000) 1.294 3.164 ( -4.181 4.798 0.000) 6.364 3.342 ( -1.041 -3.333 0.000) 3.492 3.380 ( -1.329 0.754 0.000) 1.528 3.481 ( 5.787 1.087 0.000) 5.888 3.576 ( -0.449 1.693 0.000) 1.752 3.621 ( 1.279 2.713 0.000) 3.000 3.690 ( 0.659 1.792 0.000) 1.910 3.748 ( -0.542 -0.458 0.000) 0.710 3.810 ( -0.117 1.778 0.000) 1.782 3.825 ( 3.818 2.041 0.000) 4.329 3.888 ( 10.303 3.112 0.000) 10.762 3.970 ( 6.610 1.926 0.000) 6.885 4.255 ( 1.902 1.246 0.000) 2.274 4.362 ( 1.693 -2.173 0.000) 2.755 4.502 ( -1.643 -4.393 0.000) 4.690 4.594 ( 5.479 1.097 0.000) 5.587 4.947 ( 20.925 15.217 0.000) 25.873 5.214 ( 12.739 6.989 0.000) 14.530 5.683 ( 5.714 4.436 0.000) 7.234 6.195 ( -4.499 -3.441 0.000) 5.664 6.444 ( -12.496 -3.915 0.000) 13.095 6.567 ( -7.409 -7.393 0.000) 10.466 6.810 ( -10.142 -4.790 0.000) 11.216 7.257 ( 3.084 -0.062 0.000) 3.084 7.398 ( 6.590 4.376 0.000) 7.910 7.666 ( 3.919 2.522 0.000) 4.660 7.867 ( 7.860 7.014 0.000) 10.535 8.450 ( -7.900 -1.309 0.000) 8.008 8.495 ( -6.160 0.498 0.000) 6.180 8.626 ( -1.092 -2.984 0.000) 3.178 8.656 ( -0.732 -3.659 0.000) 3.731 9.133 ( -1.601 -4.014 0.000) 4.321 9.234 ( -0.179 -2.754 0.000) 2.760 9.491 ( -2.138 -2.265 0.000) 3.115 9.666 ( 0.744 0.460 0.000) 0.875 9.901 ( -7.271 -1.725 0.000) 7.473 9.958 ( -4.388 0.760 0.000) 4.454 10.017 ( -1.489 -2.163 0.000) 2.626 10.062 ( -0.957 -2.660 0.000) 2.827 10.387 ( 3.039 6.233 0.000) 6.935 10.462 ( 2.871 7.758 0.000) 8.272 10.546 ( 6.720 2.454 0.000) 7.154 10.639 ( 4.867 4.017 0.000) 6.310 10.748 ( -0.662 0.833 0.000) 1.064 10.808 ( -2.022 2.143 0.000) 2.946 10.869 ( -0.034 -1.019 0.000) 1.019 10.879 ( -0.982 -0.537 0.000) 1.120 12.678 ( 1.987 2.440 0.000) 3.147 12.692 ( 1.770 2.666 0.000) 3.200 12.726 ( 2.820 2.336 0.000) 3.662 12.745 ( 2.490 2.480 0.000) 3.514 13.099 ( -5.390 -1.125 0.000) 5.506 13.122 ( -5.863 -0.556 0.000) 5.890 13.202 ( -2.772 -2.499 0.000) 3.732 13.213 ( -2.790 -1.613 0.000) 3.222 13.913 ( 1.082 0.709 0.000) 1.294 13.930 ( 1.140 0.410 0.000) 1.212 13.960 ( 1.385 0.485 0.000) 1.468 13.982 ( 1.933 0.637 0.000) 2.035 14.045 ( 1.143 1.068 0.000) 1.564 14.073 ( -1.185 0.467 0.000) 1.273 14.112 ( -0.202 -0.525 0.000) 0.562 14.197 ( -1.427 -0.388 0.000) 1.478 ======================= Grid point 26 (14/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 8.664 0.708 0.000) 8.693 2.387 ( 10.145 0.414 0.000) 10.154 2.399 ( 9.923 -1.973 0.000) 10.118 2.611 ( 0.346 -12.101 0.000) 12.106 2.666 ( 10.172 11.067 0.000) 15.031 2.741 ( 6.409 4.240 0.000) 7.684 2.767 ( 5.341 3.557 0.000) 6.416 2.894 ( 0.166 0.267 0.000) 0.314 2.958 ( 0.960 3.182 0.000) 3.323 3.136 ( -0.473 4.943 0.000) 4.966 3.286 ( -1.663 -0.584 0.000) 1.762 3.370 ( 0.430 0.581 0.000) 0.723 3.519 ( -3.667 4.554 0.000) 5.847 3.565 ( 0.783 -0.856 0.000) 1.160 3.616 ( -3.526 0.794 0.000) 3.615 3.657 ( -2.614 -1.152 0.000) 2.857 3.746 ( 1.850 -1.252 0.000) 2.233 3.811 ( 0.491 -0.216 0.000) 0.536 3.879 ( 3.613 -2.648 0.000) 4.480 3.969 ( 3.398 -4.548 0.000) 5.677 4.136 ( 1.983 -0.554 0.000) 2.059 4.224 ( -4.776 -1.780 0.000) 5.097 4.390 ( 1.747 -8.959 0.000) 9.127 4.467 ( -1.979 -9.380 0.000) 9.587 4.857 ( 20.131 6.304 0.000) 21.095 5.267 ( 8.940 9.639 0.000) 13.146 5.543 ( 19.353 4.881 0.000) 19.959 5.798 ( 5.137 4.098 0.000) 6.571 6.051 ( -9.728 -1.420 0.000) 9.831 6.190 ( -12.135 -3.020 0.000) 12.505 6.435 ( -5.089 -4.907 0.000) 7.069 6.584 ( -11.597 -2.687 0.000) 11.904 7.348 ( 5.681 0.076 0.000) 5.682 7.493 ( 1.660 3.295 0.000) 3.689 7.792 ( 9.143 1.756 0.000) 9.310 8.022 ( 7.583 6.665 0.000) 10.096 8.253 ( -11.425 -0.633 0.000) 11.442 8.335 ( -8.692 2.380 0.000) 9.012 8.618 ( -0.010 -3.818 0.000) 3.818 8.643 ( -0.824 -3.544 0.000) 3.639 9.141 ( 1.960 -2.147 0.000) 2.907 9.231 ( -0.929 -1.421 0.000) 1.698 9.494 ( 2.825 -1.879 0.000) 3.392 9.693 ( 0.869 1.226 0.000) 1.502 9.755 ( -6.129 -1.220 0.000) 6.249 9.862 ( -4.909 1.718 0.000) 5.201 9.999 ( -0.301 -1.890 0.000) 1.913 10.035 ( -1.613 -1.725 0.000) 2.362 10.442 ( 2.569 7.712 0.000) 8.128 10.500 ( 0.644 8.659 0.000) 8.683 10.662 ( 4.798 1.948 0.000) 5.178 10.721 ( 2.455 2.770 0.000) 3.701 10.744 ( 1.005 2.116 0.000) 2.343 10.771 ( -1.770 2.321 0.000) 2.918 10.845 ( -1.255 0.360 0.000) 1.305 10.871 ( -0.814 0.780 0.000) 1.127 12.715 ( 1.566 3.303 0.000) 3.655 12.723 ( 1.197 3.497 0.000) 3.696 12.793 ( 3.900 2.665 0.000) 4.724 12.807 ( 3.744 2.975 0.000) 4.783 12.988 ( -5.622 1.068 0.000) 5.723 13.003 ( -5.836 1.598 0.000) 6.051 13.157 ( -1.655 -1.049 0.000) 1.959 13.164 ( -1.942 -0.610 0.000) 2.036 13.935 ( 0.967 0.406 0.000) 1.049 13.947 ( 0.477 0.293 0.000) 0.560 13.991 ( 1.513 -0.004 0.000) 1.513 14.021 ( 2.020 0.603 0.000) 2.108 14.044 ( -1.208 0.527 0.000) 1.318 14.077 ( 1.545 0.655 0.000) 1.678 14.099 ( -1.042 -0.117 0.000) 1.049 14.163 ( -1.992 0.089 0.000) 1.994 ======================= Grid point 27 (15/42) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( -5.079 0.332 0.000) 5.089 2.455 ( 5.079 0.332 0.000) 5.089 2.529 ( -3.992 -9.679 0.000) 10.470 2.529 ( 3.992 -9.679 0.000) 10.470 2.792 ( -1.552 6.962 0.000) 7.133 2.792 ( 1.552 6.962 0.000) 7.133 2.867 ( -3.072 3.895 0.000) 4.961 2.867 ( 3.072 3.895 0.000) 4.961 3.054 ( -6.454 2.373 0.000) 6.876 3.054 ( 6.454 2.373 0.000) 6.876 3.343 ( -4.754 2.160 0.000) 5.222 3.343 ( 4.754 2.160 0.000) 5.222 3.500 ( -4.441 1.999 0.000) 4.871 3.500 ( 4.441 1.999 0.000) 4.871 3.601 ( -2.743 -0.779 0.000) 2.851 3.601 ( 2.743 -0.779 0.000) 2.851 3.793 ( -2.160 -1.736 0.000) 2.771 3.793 ( 2.160 -1.736 0.000) 2.771 3.986 ( -4.341 -4.069 0.000) 5.950 3.986 ( 4.341 -4.069 0.000) 5.950 4.137 ( -2.124 -4.114 0.000) 4.630 4.137 ( 2.124 -4.114 0.000) 4.630 4.426 ( -1.986 -11.028 0.000) 11.206 4.426 ( 1.986 -11.028 0.000) 11.206 5.230 ( -13.137 5.659 0.000) 14.304 5.230 ( 13.137 5.659 0.000) 14.304 5.865 ( -1.899 1.410 0.000) 2.366 5.865 ( 1.899 1.410 0.000) 2.366 5.940 ( -9.758 1.422 0.000) 9.861 5.940 ( 9.758 1.422 0.000) 9.861 6.413 ( -3.992 -2.536 0.000) 4.729 6.413 ( 3.992 -2.536 0.000) 4.729 7.458 ( -4.496 1.137 0.000) 4.637 7.458 ( 4.496 1.137 0.000) 4.637 8.012 ( -12.188 0.796 0.000) 12.214 8.012 ( 12.188 0.796 0.000) 12.214 8.172 ( -7.628 5.022 0.000) 9.133 8.172 ( 7.628 5.022 0.000) 9.133 8.626 ( -0.735 -3.807 0.000) 3.878 8.626 ( 0.735 -3.807 0.000) 3.878 9.192 ( -2.664 -1.110 0.000) 2.886 9.192 ( 2.664 -1.110 0.000) 2.886 9.594 ( -6.523 -1.819 0.000) 6.772 9.594 ( 6.523 -1.819 0.000) 6.772 9.772 ( -3.855 2.025 0.000) 4.355 9.772 ( 3.855 2.025 0.000) 4.355 10.007 ( -1.004 -1.540 0.000) 1.838 10.007 ( 1.004 -1.540 0.000) 1.838 10.487 ( -1.701 8.648 0.000) 8.814 10.487 ( 1.701 8.648 0.000) 8.814 10.730 ( -1.962 1.635 0.000) 2.554 10.730 ( 1.962 1.635 0.000) 2.554 10.755 ( -1.074 2.353 0.000) 2.587 10.755 ( 1.074 2.353 0.000) 2.587 10.845 ( -1.364 1.625 0.000) 2.121 10.845 ( 1.364 1.625 0.000) 2.121 12.734 ( -0.179 3.738 0.000) 3.743 12.734 ( 0.179 3.738 0.000) 3.743 12.880 ( -4.290 2.303 0.000) 4.869 12.880 ( 4.290 2.303 0.000) 4.869 12.896 ( -4.330 2.769 0.000) 5.140 12.896 ( 4.330 2.769 0.000) 5.140 13.141 ( -0.211 -0.356 0.000) 0.414 13.141 ( 0.211 -0.356 0.000) 0.414 13.948 ( -0.321 0.268 0.000) 0.418 13.948 ( 0.321 0.268 0.000) 0.418 14.018 ( -1.287 0.233 0.000) 1.308 14.018 ( 1.287 0.233 0.000) 1.308 14.063 ( -1.955 0.190 0.000) 1.965 14.063 ( 1.955 0.190 0.000) 1.965 14.120 ( -2.179 0.514 0.000) 2.239 14.120 ( 2.179 0.514 0.000) 2.239 ======================= Grid point 36 (16/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -1.081 -1.081 0.000) 1.529 2.220 ( 9.666 9.666 0.000) 13.669 2.281 ( 8.607 8.607 0.000) 12.173 2.464 ( 0.696 0.696 0.000) 0.984 2.665 ( 9.369 9.369 0.000) 13.249 2.667 ( 11.130 11.130 0.000) 15.740 2.745 ( 4.718 4.718 0.000) 6.672 2.952 ( 0.991 0.991 0.000) 1.401 2.953 ( 0.576 0.576 0.000) 0.814 3.246 ( 3.161 3.161 0.000) 4.470 3.284 ( -1.832 -1.832 0.000) 2.591 3.391 ( 0.561 0.561 0.000) 0.794 3.508 ( 2.413 2.413 0.000) 3.412 3.587 ( -0.961 -0.961 0.000) 1.359 3.627 ( -0.279 -0.279 0.000) 0.394 3.689 ( -3.178 -3.178 0.000) 4.494 3.722 ( -0.581 -0.581 0.000) 0.822 3.799 ( -2.765 -2.765 0.000) 3.910 3.817 ( -0.112 -0.112 0.000) 0.158 3.905 ( -1.947 -1.947 0.000) 2.753 4.104 ( 5.215 5.215 0.000) 7.376 4.261 ( -1.003 -1.003 0.000) 1.418 4.280 ( -5.854 -5.854 0.000) 8.278 4.386 ( -6.449 -6.449 0.000) 9.120 4.711 ( 12.260 12.260 0.000) 17.338 5.275 ( 16.196 16.196 0.000) 22.904 5.382 ( 9.606 9.606 0.000) 13.585 5.786 ( 5.534 5.534 0.000) 7.826 6.109 ( -5.020 -5.020 0.000) 7.099 6.349 ( -6.950 -6.950 0.000) 9.829 6.395 ( -8.046 -8.046 0.000) 11.379 6.685 ( -7.754 -7.754 0.000) 10.966 7.286 ( 3.255 3.255 0.000) 4.604 7.518 ( 6.741 6.741 0.000) 9.533 7.709 ( 2.218 2.218 0.000) 3.136 8.016 ( 7.571 7.571 0.000) 10.707 8.373 ( -6.255 -6.255 0.000) 8.846 8.503 ( -1.895 -1.895 0.000) 2.681 8.533 ( -4.148 -4.148 0.000) 5.867 8.598 ( -1.933 -1.933 0.000) 2.733 9.097 ( 0.422 0.422 0.000) 0.597 9.222 ( 1.057 1.057 0.000) 1.495 9.447 ( -1.719 -1.719 0.000) 2.431 9.693 ( 2.155 2.155 0.000) 3.048 9.819 ( -6.019 -6.019 0.000) 8.512 9.953 ( -1.251 -1.251 0.000) 1.769 9.973 ( -2.462 -2.462 0.000) 3.482 10.024 ( -1.047 -1.047 0.000) 1.481 10.501 ( 4.914 4.914 0.000) 6.950 10.590 ( 4.247 4.247 0.000) 6.006 10.623 ( 5.644 5.644 0.000) 7.982 10.724 ( 4.246 4.246 0.000) 6.005 10.758 ( 0.121 0.121 0.000) 0.171 10.826 ( -0.736 -0.736 0.000) 1.040 10.870 ( 0.997 0.997 0.000) 1.410 10.872 ( 0.093 0.093 0.000) 0.131 12.733 ( 2.935 2.935 0.000) 4.150 12.750 ( 3.014 3.014 0.000) 4.263 12.779 ( 3.003 3.003 0.000) 4.247 12.802 ( 3.185 3.185 0.000) 4.504 13.064 ( -2.442 -2.442 0.000) 3.454 13.097 ( -2.228 -2.228 0.000) 3.152 13.152 ( -2.041 -2.041 0.000) 2.886 13.178 ( -1.764 -1.764 0.000) 2.495 13.928 ( 0.805 0.805 0.000) 1.139 13.943 ( 0.769 0.769 0.000) 1.087 13.972 ( 0.884 0.884 0.000) 1.251 14.004 ( 1.482 1.482 0.000) 2.095 14.067 ( 1.116 1.116 0.000) 1.578 14.071 ( -0.665 -0.665 0.000) 0.940 14.105 ( -0.235 -0.235 0.000) 0.333 14.185 ( -0.814 -0.814 0.000) 1.151 ======================= Grid point 37 (17/42) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 1.587 -7.593 0.000) 7.757 2.335 ( -0.275 -7.995 0.000) 8.000 2.442 ( 7.219 5.348 0.000) 8.984 2.506 ( 3.994 4.069 0.000) 5.702 2.811 ( 4.808 3.108 0.000) 5.725 2.860 ( 8.601 6.687 0.000) 10.895 2.894 ( 5.619 9.335 0.000) 10.895 2.951 ( 3.434 5.998 0.000) 6.911 3.029 ( 4.746 3.195 0.000) 5.721 3.224 ( -3.092 2.626 0.000) 4.057 3.325 ( 3.194 3.706 0.000) 4.893 3.397 ( -0.247 2.323 0.000) 2.336 3.543 ( -0.240 -0.563 0.000) 0.612 3.560 ( -2.633 -0.638 0.000) 2.709 3.590 ( -3.100 -2.809 0.000) 4.183 3.626 ( -1.984 -1.597 0.000) 2.547 3.704 ( -0.432 -2.505 0.000) 2.542 3.760 ( 0.852 -4.365 0.000) 4.448 3.821 ( -1.298 -3.361 0.000) 3.603 3.885 ( 2.005 -3.511 0.000) 4.043 4.101 ( -4.878 -3.773 0.000) 6.167 4.138 ( -6.661 -6.965 0.000) 9.637 4.223 ( -2.055 -6.909 0.000) 7.208 4.277 ( -4.178 -9.031 0.000) 9.951 5.042 ( 18.555 11.898 0.000) 22.042 5.470 ( 2.560 10.268 0.000) 10.582 5.638 ( 14.555 4.033 0.000) 15.104 5.885 ( 3.860 4.450 0.000) 5.890 6.002 ( -5.203 -3.559 0.000) 6.303 6.150 ( -10.366 -0.728 0.000) 10.392 6.309 ( -1.677 -7.377 0.000) 7.565 6.509 ( -9.486 -4.923 0.000) 10.688 7.384 ( 6.244 3.646 0.000) 7.230 7.593 ( -0.812 6.593 0.000) 6.643 7.804 ( 8.348 -0.807 0.000) 8.387 8.158 ( 6.539 6.717 0.000) 9.374 8.212 ( -9.615 -3.770 0.000) 10.327 8.388 ( -6.094 2.725 0.000) 6.675 8.526 ( 0.537 -4.952 0.000) 4.981 8.568 ( -1.319 -3.432 0.000) 3.677 9.137 ( 3.138 1.575 0.000) 3.511 9.241 ( -0.173 2.182 0.000) 2.188 9.446 ( 2.277 -2.887 0.000) 3.677 9.679 ( -7.156 -4.031 0.000) 8.213 9.750 ( 2.878 2.107 0.000) 3.566 9.889 ( -3.850 1.116 0.000) 4.008 9.959 ( 0.278 -2.197 0.000) 2.215 10.002 ( -1.309 -1.460 0.000) 1.961 10.583 ( 3.468 6.048 0.000) 6.972 10.651 ( 1.611 5.867 0.000) 6.084 10.717 ( 2.824 3.681 0.000) 4.640 10.765 ( 1.711 1.510 0.000) 2.282 10.797 ( 1.034 2.409 0.000) 2.621 10.802 ( 0.060 1.515 0.000) 1.516 10.870 ( 0.103 2.009 0.000) 2.012 10.891 ( 0.411 1.124 0.000) 1.197 12.787 ( 2.275 3.733 0.000) 4.371 12.800 ( 1.745 4.126 0.000) 4.480 12.847 ( 3.802 2.612 0.000) 4.612 12.871 ( 3.702 3.345 0.000) 4.989 13.004 ( -3.559 0.330 0.000) 3.574 13.033 ( -3.944 1.185 0.000) 4.118 13.128 ( -0.585 -1.796 0.000) 1.889 13.146 ( -1.380 -1.208 0.000) 1.835 13.944 ( 0.718 0.523 0.000) 0.888 13.955 ( 0.308 0.470 0.000) 0.562 13.996 ( 1.380 0.537 0.000) 1.481 14.036 ( 1.643 0.925 0.000) 1.885 14.051 ( -1.195 0.047 0.000) 1.196 14.086 ( 0.083 0.165 0.000) 0.185 14.103 ( 0.706 0.722 0.000) 1.010 14.164 ( -1.361 -0.033 0.000) 1.362 ======================= Grid point 38 (18/42) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -3.849 -11.880 0.000) 12.487 2.276 ( 3.849 -11.880 0.000) 12.487 2.540 ( -1.843 5.515 0.000) 5.814 2.540 ( 1.843 5.515 0.000) 5.814 2.883 ( -2.178 3.651 0.000) 4.251 2.883 ( 2.178 3.651 0.000) 4.251 3.004 ( -2.189 7.907 0.000) 8.205 3.004 ( 2.189 7.907 0.000) 8.205 3.138 ( -5.597 4.384 0.000) 7.110 3.138 ( 5.597 4.384 0.000) 7.110 3.377 ( -1.919 0.949 0.000) 2.141 3.377 ( 1.919 0.949 0.000) 2.141 3.515 ( -1.214 0.210 0.000) 1.232 3.515 ( 1.214 0.210 0.000) 1.232 3.582 ( -2.129 -0.811 0.000) 2.279 3.582 ( 2.129 -0.811 0.000) 2.279 3.733 ( -2.981 -4.035 0.000) 5.017 3.733 ( 2.981 -4.035 0.000) 5.017 3.885 ( -5.400 -5.873 0.000) 7.978 3.885 ( 5.400 -5.873 0.000) 7.978 4.036 ( -2.916 -6.118 0.000) 6.777 4.036 ( 2.916 -6.118 0.000) 6.777 4.218 ( -1.577 -9.142 0.000) 9.277 4.218 ( 1.577 -9.142 0.000) 9.277 5.369 ( -12.427 8.068 0.000) 14.817 5.369 ( 12.427 8.068 0.000) 14.817 5.869 ( -7.030 -1.222 0.000) 7.136 5.869 ( 7.030 -1.222 0.000) 7.136 5.986 ( -4.780 3.052 0.000) 5.671 5.986 ( 4.780 3.052 0.000) 5.671 6.345 ( -5.710 -4.093 0.000) 7.025 6.345 ( 5.710 -4.093 0.000) 7.025 7.513 ( -6.099 4.453 0.000) 7.551 7.513 ( 6.099 4.453 0.000) 7.551 8.004 ( -10.830 -1.935 0.000) 11.002 8.004 ( 10.830 -1.935 0.000) 11.002 8.276 ( -5.448 5.163 0.000) 7.505 8.276 ( 5.448 5.163 0.000) 7.505 8.543 ( -1.122 -3.965 0.000) 4.121 8.543 ( 1.122 -3.965 0.000) 4.121 9.204 ( -3.107 2.114 0.000) 3.758 9.204 ( 3.107 2.114 0.000) 3.758 9.538 ( -6.411 -3.706 0.000) 7.405 9.538 ( 6.411 -3.706 0.000) 7.405 9.815 ( -3.513 2.234 0.000) 4.163 9.815 ( 3.513 2.234 0.000) 4.163 9.975 ( -1.217 -1.614 0.000) 2.021 9.975 ( 1.217 -1.614 0.000) 2.021 10.641 ( -2.172 6.324 0.000) 6.686 10.641 ( 2.172 6.324 0.000) 6.686 10.761 ( -2.138 1.463 0.000) 2.591 10.761 ( 2.138 1.463 0.000) 2.591 10.811 ( -1.481 3.135 0.000) 3.467 10.811 ( 1.481 3.135 0.000) 3.467 10.884 ( -0.984 2.049 0.000) 2.273 10.884 ( 0.984 2.049 0.000) 2.273 12.815 ( -0.339 4.207 0.000) 4.221 12.815 ( 0.339 4.207 0.000) 4.221 12.925 ( -3.548 2.000 0.000) 4.073 12.925 ( 3.548 2.000 0.000) 4.073 12.952 ( -3.682 2.720 0.000) 4.578 12.952 ( 3.682 2.720 0.000) 4.578 13.127 ( -0.479 -1.177 0.000) 1.271 13.127 ( 0.479 -1.177 0.000) 1.271 13.955 ( -0.295 0.380 0.000) 0.481 13.955 ( 0.295 0.380 0.000) 0.481 14.024 ( -1.405 0.345 0.000) 1.447 14.024 ( 1.405 0.345 0.000) 1.447 14.068 ( -1.404 0.324 0.000) 1.441 14.068 ( 1.404 0.324 0.000) 1.441 14.133 ( -1.692 0.685 0.000) 1.825 14.133 ( 1.692 0.685 0.000) 1.825 ======================= Grid point 48 (19/42) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -3.763 -3.763 0.000) 5.322 2.174 ( -6.955 -6.955 0.000) 9.836 2.570 ( 6.662 6.662 0.000) 9.421 2.623 ( 5.531 5.531 0.000) 7.822 2.884 ( 4.174 4.174 0.000) 5.903 3.001 ( 6.486 6.486 0.000) 9.173 3.006 ( 2.182 2.182 0.000) 3.086 3.077 ( 3.533 3.533 0.000) 4.997 3.104 ( 5.885 5.885 0.000) 8.322 3.245 ( 0.085 0.085 0.000) 0.121 3.374 ( -0.574 -0.574 0.000) 0.811 3.428 ( -0.905 -0.905 0.000) 1.280 3.524 ( -0.100 -0.100 0.000) 0.141 3.540 ( -0.740 -0.740 0.000) 1.046 3.551 ( -0.089 -0.089 0.000) 0.126 3.600 ( -0.409 -0.409 0.000) 0.579 3.665 ( -3.401 -3.401 0.000) 4.809 3.685 ( 0.088 0.088 0.000) 0.124 3.745 ( -3.838 -3.838 0.000) 5.428 3.851 ( 0.064 0.064 0.000) 0.090 3.939 ( -9.474 -9.474 0.000) 13.398 4.019 ( -6.056 -6.056 0.000) 8.565 4.118 ( -3.855 -3.855 0.000) 5.452 4.136 ( -4.886 -4.886 0.000) 6.910 5.300 ( 13.198 13.198 0.000) 18.665 5.638 ( 2.718 2.718 0.000) 3.844 5.692 ( 4.020 4.020 0.000) 5.685 5.915 ( -4.559 -4.559 0.000) 6.448 5.973 ( 3.913 3.913 0.000) 5.533 6.150 ( -3.588 -3.588 0.000) 5.075 6.180 ( -0.448 -0.448 0.000) 0.634 6.392 ( -6.596 -6.596 0.000) 9.328 7.489 ( 6.576 6.576 0.000) 9.300 7.745 ( 3.974 3.974 0.000) 5.621 7.753 ( 0.067 0.067 0.000) 0.095 8.098 ( -7.526 -7.526 0.000) 10.643 8.280 ( 5.353 5.353 0.000) 7.571 8.431 ( -0.784 -0.784 0.000) 1.109 8.447 ( -0.547 -0.547 0.000) 0.774 8.516 ( -1.939 -1.939 0.000) 2.742 9.191 ( 3.515 3.515 0.000) 4.971 9.295 ( 1.972 1.972 0.000) 2.789 9.394 ( -1.165 -1.165 0.000) 1.648 9.572 ( -6.127 -6.127 0.000) 8.666 9.804 ( 2.900 2.900 0.000) 4.102 9.907 ( -0.763 -0.763 0.000) 1.079 9.917 ( -0.477 -0.477 0.000) 0.675 9.974 ( -1.495 -1.495 0.000) 2.115 10.678 ( 3.533 3.533 0.000) 4.997 10.728 ( 2.192 2.192 0.000) 3.099 10.765 ( 0.540 0.540 0.000) 0.763 10.802 ( -0.311 -0.311 0.000) 0.440 10.818 ( 3.846 3.846 0.000) 5.440 10.860 ( 2.356 2.356 0.000) 3.333 10.905 ( 1.050 1.050 0.000) 1.485 10.912 ( 0.913 0.913 0.000) 1.292 12.856 ( 2.895 2.895 0.000) 4.094 12.879 ( 3.100 3.100 0.000) 4.384 12.892 ( 2.234 2.234 0.000) 3.160 12.936 ( 3.228 3.228 0.000) 4.565 12.996 ( -1.168 -1.168 0.000) 1.652 13.042 ( -0.670 -0.670 0.000) 0.948 13.093 ( -1.130 -1.130 0.000) 1.599 13.118 ( -1.429 -1.429 0.000) 2.020 13.955 ( 0.492 0.492 0.000) 0.695 13.962 ( 0.212 0.212 0.000) 0.300 14.011 ( 0.944 0.944 0.000) 1.335 14.045 ( -0.554 -0.554 0.000) 0.784 14.057 ( 1.030 1.030 0.000) 1.457 14.085 ( -0.260 -0.260 0.000) 0.367 14.123 ( 1.135 1.135 0.000) 1.605 14.159 ( -0.460 -0.460 0.000) 0.650 ======================= Grid point 49 (20/42) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -2.174 -7.153 0.000) 7.476 2.080 ( 2.174 -7.153 0.000) 7.476 2.667 ( -1.856 6.301 0.000) 6.569 2.667 ( 1.856 6.301 0.000) 6.569 2.967 ( -3.812 4.607 0.000) 5.980 2.967 ( 3.812 4.607 0.000) 5.980 3.116 ( -3.742 1.238 0.000) 3.941 3.116 ( 3.742 1.238 0.000) 3.941 3.193 ( -6.152 2.849 0.000) 6.780 3.193 ( 6.152 2.849 0.000) 6.780 3.375 ( -3.080 -1.944 0.000) 3.642 3.375 ( 3.080 -1.944 0.000) 3.642 3.535 ( -0.307 2.518 0.000) 2.536 3.535 ( 0.307 2.518 0.000) 2.536 3.580 ( -2.296 0.792 0.000) 2.429 3.580 ( 2.296 0.792 0.000) 2.429 3.655 ( -3.424 -3.181 0.000) 4.674 3.655 ( 3.424 -3.181 0.000) 4.674 3.767 ( -6.097 -5.695 0.000) 8.343 3.767 ( 6.097 -5.695 0.000) 8.343 3.907 ( -4.357 -5.807 0.000) 7.260 3.907 ( 4.357 -5.807 0.000) 7.260 4.081 ( -0.451 -4.601 0.000) 4.623 4.081 ( 0.451 -4.601 0.000) 4.623 5.537 ( -9.727 8.340 0.000) 12.813 5.537 ( 9.727 8.340 0.000) 12.813 5.815 ( -5.744 -4.140 0.000) 7.081 5.815 ( 5.744 -4.140 0.000) 7.081 6.051 ( -4.210 3.201 0.000) 5.289 6.051 ( 4.210 3.201 0.000) 5.289 6.261 ( -6.011 -3.942 0.000) 7.188 6.261 ( 6.011 -3.942 0.000) 7.188 7.629 ( -7.059 6.862 0.000) 9.844 7.629 ( 7.059 6.862 0.000) 9.844 7.928 ( -9.144 -5.617 0.000) 10.732 7.928 ( 9.144 -5.617 0.000) 10.732 8.369 ( -3.682 4.010 0.000) 5.443 8.369 ( 3.682 4.010 0.000) 5.443 8.481 ( -1.784 -2.337 0.000) 2.941 8.481 ( 1.784 -2.337 0.000) 2.941 9.265 ( -3.597 3.836 0.000) 5.259 9.265 ( 3.597 3.836 0.000) 5.259 9.451 ( -5.516 -4.813 0.000) 7.321 9.451 ( 5.516 -4.813 0.000) 7.321 9.860 ( -2.660 2.196 0.000) 3.449 9.860 ( 2.660 2.196 0.000) 3.449 9.942 ( -1.618 -1.749 0.000) 2.382 9.942 ( 1.618 -1.749 0.000) 2.382 10.729 ( -1.634 2.601 0.000) 3.072 10.729 ( 1.634 2.601 0.000) 3.072 10.786 ( -1.278 1.043 0.000) 1.650 10.786 ( 1.278 1.043 0.000) 1.650 10.873 ( -1.292 2.763 0.000) 3.050 10.873 ( 1.292 2.763 0.000) 3.050 10.918 ( -0.365 1.215 0.000) 1.268 10.918 ( 0.365 1.215 0.000) 1.268 12.893 ( -0.749 3.460 0.000) 3.540 12.893 ( 0.749 3.460 0.000) 3.540 12.954 ( -2.864 0.801 0.000) 2.974 12.954 ( 2.864 0.801 0.000) 2.974 13.000 ( -2.950 2.156 0.000) 3.654 13.000 ( 2.950 2.156 0.000) 3.654 13.094 ( -0.861 -1.985 0.000) 2.164 13.094 ( 0.861 -1.985 0.000) 2.164 13.962 ( -0.215 0.312 0.000) 0.379 13.962 ( 0.215 0.312 0.000) 0.379 14.030 ( -0.912 0.248 0.000) 0.945 14.030 ( 0.912 0.248 0.000) 0.945 14.075 ( -0.761 0.306 0.000) 0.821 14.075 ( 0.761 0.306 0.000) 0.821 14.145 ( -0.960 0.488 0.000) 1.077 14.145 ( 0.960 0.488 0.000) 1.077 ======================= Grid point 65 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.742 ( -0.000 -0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.062 ( -0.000 -0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.284 ( -0.000 -0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.296 ( -0.000 -0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.595 ( -0.000 -0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.606 ( -0.000 -0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.212 ( -0.000 -0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.821 ( -0.000 -0.000 0.000) 0.000 7.821 ( 0.000 0.000 0.000) 0.000 8.426 ( 0.000 0.000 0.000) 0.000 8.426 ( 0.000 0.000 0.000) 0.000 8.443 ( -0.000 -0.000 0.000) 0.000 8.443 ( 0.000 0.000 0.000) 0.000 9.340 ( -0.000 -0.000 0.000) 0.000 9.340 ( 0.000 0.000 0.000) 0.000 9.366 ( 0.000 0.000 0.000) 0.000 9.366 ( 0.000 0.000 0.000) 0.000 9.896 ( -0.000 -0.000 0.000) 0.000 9.896 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 0.000 0.000) 0.000 10.753 ( 0.000 0.000 0.000) 0.000 10.753 ( 0.000 0.000 0.000) 0.000 10.798 ( 0.000 0.000 0.000) 0.000 10.798 ( 0.000 0.000 0.000) 0.000 10.904 ( 0.000 0.000 0.000) 0.000 10.904 ( 0.000 0.000 0.000) 0.000 10.929 ( 0.000 0.000 0.000) 0.000 10.929 ( 0.000 0.000 0.000) 0.000 12.936 ( 0.000 0.000 0.000) 0.000 12.936 ( 0.000 0.000 0.000) 0.000 12.956 ( 0.000 0.000 0.000) 0.000 12.956 ( 0.000 0.000 0.000) 0.000 13.032 ( -0.000 -0.000 0.000) 0.000 13.032 ( 0.000 0.000 0.000) 0.000 13.061 ( 0.000 0.000 0.000) 0.000 13.061 ( 0.000 0.000 0.000) 0.000 13.965 ( 0.000 0.000 0.000) 0.000 13.965 ( 0.000 0.000 0.000) 0.000 14.033 ( 0.000 0.000 0.000) 0.000 14.033 ( 0.000 0.000 0.000) 0.000 14.078 ( 0.000 0.000 0.000) 0.000 14.078 ( 0.000 0.000 0.000) 0.000 14.150 ( 0.000 0.000 0.000) 0.000 14.150 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 121 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 0.000 34.462) 34.462 0.649 ( 0.000 0.000 34.361) 34.361 1.080 ( 0.000 0.000 55.513) 55.513 1.228 ( -0.000 0.000 -30.960) 30.960 1.252 ( 0.000 0.000 -27.277) 27.277 2.130 ( -0.000 -0.000 -54.866) 54.866 2.158 ( 0.000 0.000 19.128) 19.128 2.173 ( -0.000 -0.000 18.941) 18.941 2.433 ( 0.000 0.000 -10.806) 10.806 2.444 ( 0.000 -0.000 -10.524) 10.524 3.232 ( 0.000 0.000 3.166) 3.166 3.292 ( 0.000 -0.000 0.732) 0.732 3.294 ( 0.000 0.000 1.509) 1.509 3.296 ( 0.000 -0.000 -3.527) 3.527 3.535 ( -0.000 -0.000 9.054) 9.054 3.648 ( -0.000 -0.000 -4.337) 4.337 3.718 ( 0.000 0.000 -0.468) 0.468 3.737 ( 0.000 -0.000 -1.926) 1.926 3.762 ( 0.000 0.000 0.919) 0.919 3.776 ( -0.000 0.000 -0.740) 0.740 3.848 ( -0.000 0.000 2.380) 2.380 3.889 ( 0.000 0.000 -1.771) 1.771 3.981 ( 0.000 0.000 9.664) 9.664 4.209 ( 0.000 0.000 -14.927) 14.927 4.325 ( -0.000 -0.000 38.016) 38.016 4.770 ( 0.000 0.000 14.099) 14.099 4.862 ( 0.000 -0.000 -12.520) 12.520 5.136 ( 0.000 0.000 -31.469) 31.469 6.457 ( 0.000 0.000 21.126) 21.126 6.769 ( 0.000 0.000 -12.756) 12.756 7.047 ( 0.000 0.000 4.743) 4.743 7.107 ( 0.000 0.000 4.612) 4.612 7.114 ( 0.000 0.000 -2.582) 2.582 7.242 ( -0.000 -0.000 -10.038) 10.038 7.607 ( 0.000 -0.000 7.544) 7.544 7.710 ( 0.000 -0.000 -3.813) 3.813 8.499 ( 0.000 0.000 1.971) 1.971 8.546 ( -0.000 -0.000 -3.021) 3.021 8.653 ( 0.000 0.000 2.402) 2.402 8.688 ( 0.000 -0.000 -1.313) 1.313 9.726 ( 0.000 0.000 0.677) 0.677 9.731 ( 0.000 0.000 1.022) 1.022 9.739 ( 0.000 0.000 -0.675) 0.675 9.751 ( 0.000 -0.000 -1.001) 1.001 10.047 ( 0.000 0.000 -0.316) 0.316 10.054 ( 0.000 0.000 -1.122) 1.122 10.135 ( 0.000 0.000 2.766) 2.766 10.164 ( -0.000 -0.000 2.575) 2.575 10.178 ( 0.000 0.000 -1.714) 1.714 10.213 ( 0.000 0.000 -2.571) 2.571 10.276 ( 0.000 0.000 1.000) 1.000 10.292 ( 0.000 0.000 -0.745) 0.745 10.829 ( 0.000 0.000 1.587) 1.587 10.863 ( 0.000 0.000 -1.945) 1.945 10.912 ( 0.000 0.000 0.589) 0.589 10.917 ( 0.000 0.000 -0.111) 0.111 12.606 ( -0.000 0.000 0.088) 0.088 12.610 ( 0.000 0.000 -0.353) 0.353 12.636 ( 0.000 0.000 0.990) 0.990 12.653 ( 0.000 0.000 -0.736) 0.736 13.468 ( 0.000 0.000 0.333) 0.333 13.470 ( 0.000 0.000 0.424) 0.424 13.475 ( 0.000 0.000 -0.342) 0.342 13.478 ( 0.000 0.000 -0.416) 0.416 13.858 ( 0.000 0.000 0.107) 0.107 13.861 ( 0.000 0.000 -0.268) 0.268 13.871 ( 0.000 0.000 0.187) 0.187 13.873 ( -0.000 -0.000 -0.063) 0.063 13.939 ( 0.000 0.000 2.664) 2.664 14.005 ( 0.000 0.000 -4.407) 4.407 14.176 ( 0.000 0.000 4.187) 4.187 14.237 ( -0.000 0.000 -2.394) 2.394 ======================= Grid point 122 (23/42) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 21.397 0.000 21.228) 30.141 0.985 ( 27.905 0.000 20.786) 34.796 1.336 ( 9.997 0.000 -28.020) 29.750 1.418 ( 18.804 0.000 -19.572) 27.141 1.621 ( 39.697 0.000 33.415) 51.888 2.238 ( 7.217 0.000 17.524) 18.952 2.267 ( 9.096 0.000 17.417) 19.650 2.394 ( 23.577 0.000 -41.707) 47.910 2.514 ( 7.033 0.000 -10.631) 12.747 2.529 ( 8.166 0.000 -10.289) 13.136 3.211 ( -1.392 0.000 2.385) 2.761 3.231 ( -4.006 0.000 0.216) 4.012 3.308 ( 1.179 0.000 0.881) 1.472 3.331 ( 2.407 0.000 -2.077) 3.179 3.554 ( 1.095 0.000 6.447) 6.539 3.646 ( -0.610 0.000 -3.704) 3.754 3.701 ( -1.215 0.000 -0.810) 1.460 3.721 ( -1.208 0.000 -2.197) 2.507 3.779 ( 1.366 0.000 0.174) 1.377 3.781 ( 0.661 0.000 -0.054) 0.663 3.848 ( 0.023 0.000 2.063) 2.063 3.885 ( -0.238 0.000 -1.727) 1.743 4.026 ( 4.485 0.000 9.131) 10.173 4.240 ( 2.943 0.000 -13.716) 14.028 4.406 ( 7.807 0.000 35.475) 36.324 4.765 ( -0.649 0.000 11.373) 11.392 4.885 ( 2.178 0.000 -7.773) 8.073 5.167 ( 3.202 0.000 -30.539) 30.707 6.452 ( -0.543 0.000 19.386) 19.394 6.753 ( -2.670 0.000 -13.359) 13.623 7.058 ( -1.042 0.000 3.739) 3.882 7.108 ( -0.686 0.000 -0.743) 1.011 7.128 ( 1.586 0.000 3.686) 4.013 7.266 ( 1.096 0.000 -9.874) 9.935 7.555 ( -3.448 0.000 5.917) 6.848 7.609 ( -3.935 0.000 0.610) 3.982 8.507 ( 0.547 0.000 2.130) 2.199 8.561 ( 0.631 0.000 -3.642) 3.697 8.673 ( 1.105 0.000 1.999) 2.284 8.706 ( 1.476 0.000 -1.482) 2.091 9.593 ( -8.646 0.000 1.210) 8.731 9.623 ( -7.768 0.000 -2.095) 8.045 9.721 ( -3.160 0.000 2.888) 4.281 9.769 ( -1.275 0.000 -2.135) 2.487 10.060 ( -2.203 0.000 0.996) 2.418 10.077 ( 0.928 0.000 -1.099) 1.438 10.140 ( -0.577 0.000 0.841) 1.020 10.149 ( 0.133 0.000 -0.196) 0.237 10.182 ( 1.419 0.000 1.737) 2.243 10.221 ( -0.624 0.000 -1.745) 1.853 10.265 ( 2.247 0.000 2.958) 3.715 10.306 ( 3.558 0.000 -1.394) 3.821 10.814 ( -1.280 0.000 1.421) 1.913 10.847 ( -1.992 0.000 -1.684) 2.608 10.926 ( 0.354 0.000 -0.159) 0.388 10.928 ( 0.465 0.000 -0.616) 0.772 12.608 ( 0.193 0.000 0.144) 0.241 12.613 ( 0.236 0.000 -0.437) 0.497 12.640 ( 0.399 0.000 0.913) 0.996 12.656 ( 0.348 0.000 -0.713) 0.794 13.412 ( -5.117 0.000 0.445) 5.137 13.421 ( -4.882 0.000 -0.501) 4.908 13.436 ( -3.482 0.000 0.366) 3.501 13.443 ( -3.441 0.000 -0.346) 3.458 13.857 ( 0.345 0.000 0.258) 0.431 13.864 ( 0.600 0.000 -0.528) 0.799 13.891 ( 1.625 0.000 0.744) 1.787 13.901 ( 2.129 0.000 -0.378) 2.163 13.957 ( 1.447 0.000 2.237) 2.664 14.016 ( 0.768 0.000 -4.068) 4.140 14.176 ( -0.157 0.000 3.832) 3.836 14.232 ( -0.517 0.000 -2.149) 2.211 ======================= Grid point 123 (24/42) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 27.279 0.000 6.197) 27.974 1.560 ( 24.833 0.000 -0.570) 24.840 1.620 ( 20.959 0.000 -6.960) 22.084 1.848 ( 22.966 0.000 -16.078) 28.035 2.361 ( 5.676 0.000 18.220) 19.083 2.427 ( 27.002 0.000 20.614) 33.971 2.549 ( 24.942 0.000 13.824) 28.517 2.635 ( 5.562 0.000 -9.057) 10.628 2.741 ( 13.545 0.000 -8.965) 16.243 2.950 ( 26.079 0.000 -21.058) 33.519 3.137 ( -5.105 0.000 2.408) 5.644 3.195 ( -0.435 0.000 -3.716) 3.741 3.357 ( 4.549 0.000 3.052) 5.478 3.421 ( 6.064 0.000 -3.888) 7.204 3.569 ( 0.954 0.000 3.435) 3.565 3.623 ( -0.862 0.000 -2.215) 2.377 3.686 ( 0.374 0.000 -2.302) 2.333 3.693 ( -1.388 0.000 -1.946) 2.390 3.794 ( 0.421 0.000 0.519) 0.668 3.805 ( 0.459 0.000 -0.037) 0.460 3.872 ( 3.490 0.000 -0.394) 3.512 3.892 ( 1.888 0.000 -2.771) 3.353 4.153 ( 8.072 0.000 7.652) 11.123 4.322 ( 5.257 0.000 -10.010) 11.306 4.602 ( 10.434 0.000 24.550) 26.675 4.746 ( -1.153 0.000 7.989) 8.072 4.958 ( 6.059 0.000 0.655) 6.094 5.266 ( 6.852 0.000 -24.957) 25.880 6.427 ( -2.369 0.000 13.971) 14.171 6.653 ( -7.394 0.000 -10.318) 12.694 6.970 ( -7.608 0.000 5.663) 9.484 7.051 ( -6.008 0.000 -2.742) 6.605 7.176 ( 3.407 0.000 3.845) 5.137 7.283 ( 1.768 0.000 -7.372) 7.581 7.535 ( 1.448 0.000 5.002) 5.207 7.603 ( 2.806 0.000 -2.185) 3.556 8.508 ( -0.889 0.000 2.149) 2.325 8.562 ( -1.082 0.000 -3.484) 3.648 8.685 ( 0.037 0.000 2.646) 2.646 8.725 ( 0.022 0.000 -1.592) 1.593 9.424 ( -7.565 0.000 1.736) 7.762 9.470 ( -6.817 0.000 -3.144) 7.507 9.639 ( -4.588 0.000 4.551) 6.463 9.716 ( -3.446 0.000 -3.496) 4.909 9.985 ( -4.475 0.000 1.601) 4.753 10.012 ( -5.382 0.000 -1.178) 5.509 10.127 ( -1.786 0.000 1.581) 2.386 10.160 ( -1.207 0.000 -1.642) 2.038 10.204 ( 1.931 0.000 1.052) 2.199 10.223 ( 1.178 0.000 -0.763) 1.403 10.374 ( 7.091 0.000 1.820) 7.321 10.408 ( 6.035 0.000 -1.574) 6.236 10.778 ( -2.302 0.000 0.971) 2.498 10.797 ( -2.789 0.000 -0.927) 2.939 10.921 ( -0.767 0.000 0.015) 0.768 10.924 ( -0.759 0.000 -0.324) 0.825 12.614 ( 0.499 0.000 0.188) 0.533 12.620 ( 0.454 0.000 -0.378) 0.590 12.653 ( 0.918 0.000 0.786) 1.209 12.667 ( 0.752 0.000 -0.631) 0.982 13.281 ( -7.740 0.000 0.516) 7.757 13.291 ( -7.806 0.000 -0.525) 7.824 13.349 ( -4.983 0.000 0.302) 4.992 13.355 ( -5.080 0.000 -0.285) 5.088 13.873 ( 1.249 0.000 0.445) 1.326 13.885 ( 1.441 0.000 -0.838) 1.667 13.928 ( 1.955 0.000 1.357) 2.380 13.948 ( 2.419 0.000 -0.756) 2.534 13.985 ( 1.191 0.000 1.513) 1.926 14.027 ( 0.259 0.000 -3.008) 3.019 14.170 ( -0.482 0.000 3.127) 3.164 14.216 ( -1.032 0.000 -1.855) 2.123 ======================= Grid point 124 (25/42) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 24.766 0.000 -0.313) 24.768 1.946 ( 19.089 0.000 -7.709) 20.587 2.126 ( 23.620 0.000 5.939) 24.355 2.271 ( 18.016 0.000 -9.025) 20.150 2.428 ( 3.108 0.000 13.613) 13.963 2.640 ( 0.514 0.000 -7.026) 7.045 2.751 ( 10.367 0.000 10.041) 14.432 2.951 ( 9.452 0.000 -9.611) 13.480 3.033 ( -2.842 0.000 3.707) 4.671 3.110 ( -1.619 0.000 -3.402) 3.767 3.193 ( 15.880 0.000 8.086) 17.820 3.314 ( 4.765 0.000 -3.753) 6.066 3.446 ( 1.754 0.000 3.207) 3.656 3.485 ( 0.181 0.000 -0.510) 0.541 3.607 ( 3.338 0.000 0.191) 3.344 3.624 ( -1.787 0.000 -1.408) 2.275 3.701 ( 3.260 0.000 3.210) 4.575 3.740 ( 2.208 0.000 0.361) 2.237 3.829 ( 4.789 0.000 0.103) 4.790 3.877 ( 10.651 0.000 -2.488) 10.938 3.969 ( 6.238 0.000 -1.387) 6.390 4.038 ( 12.597 0.000 -8.468) 15.179 4.358 ( 14.025 0.000 3.245) 14.396 4.454 ( 8.648 0.000 -5.896) 10.467 4.725 ( 0.191 0.000 7.218) 7.221 4.764 ( 5.402 0.000 3.055) 6.205 5.172 ( 15.457 0.000 10.850) 18.885 5.438 ( 10.197 0.000 -14.870) 18.031 6.339 ( -7.175 0.000 6.859) 9.926 6.462 ( -11.526 0.000 -6.158) 13.068 6.778 ( -11.052 0.000 5.596) 12.387 6.868 ( -11.880 0.000 -3.652) 12.428 7.266 ( 5.567 0.000 3.440) 6.544 7.355 ( 5.097 0.000 -6.199) 8.026 7.602 ( 5.231 0.000 6.233) 8.137 7.695 ( 6.043 0.000 -3.717) 7.095 8.443 ( -6.447 0.000 1.845) 6.705 8.484 ( -7.371 0.000 -2.292) 7.719 8.683 ( 0.075 0.000 1.622) 1.624 8.711 ( -0.918 0.000 -1.187) 1.500 9.313 ( -3.480 0.000 2.237) 4.137 9.371 ( -3.189 0.000 -4.135) 5.222 9.561 ( -2.679 0.000 5.633) 6.237 9.654 ( -2.348 0.000 -4.264) 4.868 9.891 ( -4.941 0.000 0.434) 4.960 9.895 ( -6.144 0.000 0.094) 6.145 10.086 ( -2.098 0.000 1.385) 2.514 10.114 ( -2.646 0.000 -1.364) 2.977 10.240 ( 0.603 0.000 0.148) 0.621 10.243 ( 1.202 0.000 -0.080) 1.205 10.516 ( 6.842 0.000 0.800) 6.889 10.531 ( 6.142 0.000 -0.769) 6.190 10.730 ( -2.228 0.000 0.616) 2.312 10.743 ( -2.498 0.000 -0.604) 2.570 10.896 ( -1.766 0.000 0.145) 1.772 10.899 ( -1.726 0.000 -0.217) 1.740 12.628 ( 0.852 0.000 0.116) 0.860 12.631 ( 0.651 0.000 -0.161) 0.670 12.680 ( 1.906 0.000 0.460) 1.960 12.689 ( 1.605 0.000 -0.427) 1.661 13.118 ( -8.342 0.000 0.383) 8.351 13.125 ( -8.544 0.000 -0.370) 8.552 13.250 ( -4.692 0.000 0.194) 4.696 13.254 ( -4.788 0.000 -0.195) 4.792 13.903 ( 1.612 0.000 0.562) 1.707 13.917 ( 1.601 0.000 -0.920) 1.847 13.965 ( 1.711 0.000 1.551) 2.309 13.992 ( 1.819 0.000 -1.097) 2.124 14.005 ( 1.084 0.000 0.775) 1.333 14.027 ( 0.055 0.000 -1.643) 1.644 14.154 ( -1.126 0.000 2.229) 2.497 14.190 ( -1.668 0.000 -1.460) 2.217 ======================= Grid point 125 (26/42) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 15.975 0.000 1.346) 16.032 2.339 ( 16.960 0.000 -3.671) 17.353 2.488 ( 11.490 0.000 1.759) 11.624 2.496 ( 7.733 0.000 3.725) 8.584 2.535 ( 5.169 0.000 -0.389) 5.184 2.640 ( 0.109 0.000 -6.940) 6.941 2.869 ( -0.028 0.000 8.757) 8.757 2.996 ( 1.370 0.000 1.496) 2.028 3.039 ( -2.999 0.000 -3.834) 4.868 3.113 ( 4.875 0.000 -6.652) 8.247 3.305 ( -0.040 0.000 3.028) 3.029 3.333 ( -2.741 0.000 -0.110) 2.744 3.396 ( -0.206 0.000 2.629) 2.638 3.466 ( -3.722 0.000 -3.581) 5.164 3.580 ( -2.075 0.000 3.896) 4.414 3.622 ( -2.806 0.000 0.476) 2.846 3.749 ( 3.627 0.000 1.434) 3.900 3.791 ( 2.219 0.000 -2.418) 3.282 3.961 ( 5.961 0.000 2.443) 6.442 4.041 ( 3.732 0.000 -5.952) 7.025 4.166 ( 7.812 0.000 2.914) 8.338 4.206 ( 3.819 0.000 -0.522) 3.855 4.653 ( 9.162 0.000 0.344) 9.169 4.670 ( 7.048 0.000 -0.934) 7.109 4.813 ( 14.486 0.000 5.994) 15.677 4.942 ( 15.329 0.000 -7.480) 17.056 5.519 ( 17.991 0.000 7.581) 19.523 5.648 ( 9.782 0.000 -5.665) 11.304 6.117 ( -14.343 0.000 4.529) 15.041 6.215 ( -13.234 0.000 -5.497) 14.330 6.558 ( -10.129 0.000 3.314) 10.657 6.610 ( -12.583 0.000 -2.145) 12.765 7.386 ( 5.969 0.000 2.727) 6.563 7.452 ( 3.612 0.000 -4.110) 5.471 7.750 ( 9.732 0.000 5.114) 10.993 7.837 ( 8.251 0.000 -3.912) 9.132 8.252 ( -12.022 0.000 1.612) 12.129 8.282 ( -11.919 0.000 -1.469) 12.010 8.688 ( 0.265 0.000 0.576) 0.634 8.699 ( -0.356 0.000 -0.531) 0.639 9.277 ( -0.513 0.000 1.849) 1.918 9.321 ( -2.262 0.000 -2.732) 3.547 9.554 ( 2.080 0.000 4.171) 4.661 9.634 ( 0.295 0.000 -4.152) 4.162 9.774 ( -5.596 0.000 1.506) 5.795 9.795 ( -4.690 0.000 -0.699) 4.742 10.052 ( -1.165 0.000 0.752) 1.387 10.067 ( -1.886 0.000 -0.706) 2.014 10.245 ( 0.105 0.000 0.459) 0.471 10.254 ( -0.028 0.000 -0.404) 0.405 10.639 ( 5.283 0.000 0.322) 5.293 10.644 ( 4.861 0.000 -0.194) 4.864 10.696 ( -1.120 0.000 0.317) 1.164 10.704 ( -1.245 0.000 -0.460) 1.327 10.852 ( -2.548 0.000 0.192) 2.556 10.856 ( -2.582 0.000 -0.193) 2.589 12.644 ( 0.551 0.000 0.025) 0.551 12.644 ( 0.620 0.000 -0.028) 0.621 12.733 ( 3.564 0.000 0.227) 3.572 12.738 ( 3.463 0.000 -0.228) 3.471 12.958 ( -7.466 0.000 0.171) 7.468 12.962 ( -7.644 0.000 -0.163) 7.646 13.172 ( -2.873 0.000 0.099) 2.875 13.174 ( -2.969 0.000 -0.101) 2.971 13.932 ( 1.204 0.000 0.548) 1.323 13.942 ( 0.796 0.000 -0.331) 0.862 13.991 ( 0.778 0.000 0.147) 0.792 14.007 ( -0.159 0.000 -1.265) 1.275 14.032 ( 1.903 0.000 1.246) 2.274 14.053 ( 2.290 0.000 -0.852) 2.444 14.123 ( -1.968 0.000 1.642) 2.563 14.150 ( -2.257 0.000 -1.136) 2.527 ======================= Grid point 126 (27/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -2.636 0.000 0.895) 2.784 2.481 ( 2.636 0.000 0.895) 2.784 2.579 ( -0.918 0.000 -1.157) 1.477 2.579 ( 0.918 0.000 -1.157) 1.477 2.660 ( -4.105 0.000 0.841) 4.190 2.660 ( 4.105 0.000 0.841) 4.190 2.859 ( -7.856 0.000 -1.689) 8.036 2.859 ( 7.856 0.000 -1.689) 8.036 3.153 ( -9.294 0.000 4.757) 10.441 3.153 ( 9.294 0.000 4.757) 10.441 3.264 ( -7.116 0.000 -5.419) 8.945 3.264 ( 7.116 0.000 -5.419) 8.945 3.428 ( -0.587 0.000 -0.480) 0.758 3.428 ( 0.587 0.000 -0.480) 0.758 3.562 ( -1.538 0.000 3.804) 4.103 3.562 ( 1.538 0.000 3.804) 4.103 3.804 ( -1.258 0.000 -1.351) 1.846 3.804 ( 1.258 0.000 -1.351) 1.846 4.051 ( -2.609 0.000 -0.943) 2.774 4.051 ( 2.609 0.000 -0.943) 2.774 4.230 ( -0.983 0.000 0.537) 1.120 4.230 ( 0.983 0.000 0.537) 1.120 4.717 ( -0.344 0.000 0.122) 0.365 4.717 ( 0.344 0.000 0.122) 0.365 5.118 ( -5.442 0.000 0.635) 5.479 5.118 ( 5.442 0.000 0.635) 5.479 5.777 ( -0.350 0.000 -2.198) 2.226 5.777 ( 0.350 0.000 -2.198) 2.226 5.952 ( -8.073 0.000 1.823) 8.276 5.952 ( 8.073 0.000 1.823) 8.276 6.449 ( -1.504 0.000 -0.188) 1.516 6.449 ( 1.504 0.000 -0.188) 1.516 7.471 ( -1.892 0.000 -0.000) 1.892 7.471 ( 1.892 0.000 -0.000) 1.892 7.965 ( -7.454 0.000 0.151) 7.456 7.965 ( 7.454 0.000 0.151) 7.456 8.061 ( -5.705 0.000 -0.155) 5.707 8.061 ( 5.705 0.000 -0.155) 5.707 8.693 ( -0.268 0.000 -0.002) 0.268 8.693 ( 0.268 0.000 -0.002) 0.268 9.284 ( -1.212 0.000 0.020) 1.213 9.284 ( 1.212 0.000 0.020) 1.213 9.620 ( -3.295 0.000 0.158) 3.299 9.620 ( 3.295 0.000 0.158) 3.299 9.720 ( -1.753 0.000 -0.203) 1.764 9.720 ( 1.753 0.000 -0.203) 1.764 10.044 ( -0.367 0.000 -0.001) 0.367 10.044 ( 0.367 0.000 -0.001) 0.367 10.249 ( -0.298 0.000 0.066) 0.305 10.249 ( 0.298 0.000 0.066) 0.305 10.683 ( -0.030 0.000 -0.088) 0.093 10.683 ( 0.030 0.000 -0.088) 0.093 10.710 ( -0.374 0.000 0.086) 0.384 10.710 ( 0.374 0.000 0.086) 0.384 10.816 ( -0.199 0.000 -0.023) 0.201 10.816 ( 0.199 0.000 -0.023) 0.201 12.650 ( -0.040 0.000 0.001) 0.040 12.650 ( 0.040 0.000 0.001) 0.040 12.824 ( -3.090 0.000 0.013) 3.090 12.824 ( 3.090 0.000 0.013) 3.090 12.830 ( -2.996 0.000 -0.013) 2.996 12.830 ( 2.996 0.000 -0.013) 2.996 13.143 ( -0.052 0.000 -0.001) 0.052 13.143 ( 0.052 0.000 -0.001) 0.052 13.947 ( -0.260 0.000 0.312) 0.406 13.947 ( 0.260 0.000 0.312) 0.406 14.001 ( -0.367 0.000 -0.817) 0.895 14.001 ( 0.367 0.000 -0.817) 0.895 14.078 ( -2.464 0.000 1.483) 2.876 14.078 ( 2.464 0.000 1.483) 2.876 14.102 ( -2.540 0.000 -0.978) 2.722 14.102 ( 2.540 0.000 -0.978) 2.722 ======================= Grid point 133 (28/42) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 17.111 17.111 17.098) 29.630 1.102 ( 17.772 17.772 15.980) 29.783 1.486 ( 10.802 10.802 -23.046) 27.649 1.493 ( 10.834 10.834 -24.061) 28.525 2.009 ( 32.153 32.153 28.813) 53.831 2.253 ( 4.571 4.571 15.724) 17.001 2.363 ( 6.467 6.467 17.273) 19.545 2.485 ( 2.414 2.414 -7.221) 7.988 2.640 ( 19.467 19.467 -31.368) 41.736 2.680 ( 10.355 10.355 -14.953) 20.930 3.211 ( -0.813 -0.813 2.315) 2.585 3.224 ( 0.096 0.096 0.909) 0.919 3.322 ( 1.680 1.680 0.294) 2.394 3.338 ( 1.120 1.120 -1.909) 2.481 3.559 ( 0.368 0.368 4.486) 4.516 3.629 ( -1.608 -1.608 -3.062) 3.814 3.692 ( -0.344 -0.344 -0.692) 0.845 3.714 ( -0.441 -0.441 -2.399) 2.479 3.785 ( 0.713 0.713 0.715) 1.236 3.802 ( 1.627 1.627 -1.423) 2.705 3.849 ( 0.006 0.006 2.616) 2.616 3.891 ( 0.489 0.489 -1.708) 1.843 4.064 ( 3.839 3.839 8.436) 10.032 4.266 ( 2.515 2.515 -13.109) 13.584 4.478 ( 6.873 6.873 32.622) 34.039 4.757 ( -0.835 -0.835 9.930) 10.000 4.905 ( 2.099 2.099 -4.635) 5.504 5.198 ( 3.191 3.191 -29.017) 29.366 6.444 ( -0.924 -0.924 17.562) 17.610 6.720 ( -3.276 -3.276 -12.432) 13.267 7.027 ( -2.726 -2.726 5.964) 7.101 7.101 ( -1.337 -1.337 -1.984) 2.741 7.168 ( 2.264 2.264 2.047) 3.800 7.256 ( -0.745 -0.745 -6.657) 6.739 7.548 ( 0.109 0.109 3.282) 3.286 7.581 ( -1.169 -1.169 0.240) 1.670 8.516 ( 0.641 0.641 1.963) 2.163 8.564 ( 0.212 0.212 -3.059) 3.074 8.685 ( 0.659 0.659 1.789) 2.017 8.715 ( 0.760 0.760 -1.363) 1.736 9.512 ( -7.494 -7.494 0.416) 10.606 9.521 ( -7.230 -7.230 -0.428) 10.234 9.715 ( -2.696 -2.696 1.133) 3.977 9.738 ( -2.114 -2.114 -1.128) 3.195 10.066 ( -0.836 -0.836 1.813) 2.165 10.100 ( -1.078 -1.078 -1.672) 2.263 10.134 ( -0.385 -0.385 0.626) 0.830 10.148 ( 1.019 1.019 -1.018) 1.765 10.189 ( 1.213 1.213 1.255) 2.125 10.210 ( 0.347 0.347 -1.001) 1.114 10.293 ( 3.245 3.245 3.416) 5.721 10.346 ( 3.708 3.708 -2.196) 5.685 10.805 ( -0.926 -0.926 1.481) 1.977 10.841 ( -1.006 -1.006 -2.186) 2.608 10.911 ( -0.480 -0.480 1.298) 1.465 10.934 ( -0.274 -0.274 -1.184) 1.246 12.611 ( 0.342 0.342 0.176) 0.515 12.617 ( 0.373 0.373 -0.442) 0.688 12.646 ( 0.524 0.524 0.869) 1.141 12.660 ( 0.460 0.460 -0.665) 0.930 13.373 ( -4.028 -4.028 0.475) 5.716 13.384 ( -3.765 -3.765 -0.594) 5.358 13.401 ( -3.216 -3.216 0.414) 4.567 13.408 ( -3.223 -3.223 -0.315) 4.568 13.865 ( 0.627 0.627 0.165) 0.902 13.869 ( 0.671 0.671 -0.270) 0.987 13.905 ( 1.030 1.030 0.248) 1.477 13.905 ( 1.009 1.009 0.185) 1.439 13.975 ( 1.419 1.419 1.713) 2.638 14.025 ( 0.734 0.734 -3.664) 3.808 14.174 ( -0.200 -0.200 3.656) 3.667 14.227 ( -0.439 -0.439 -2.061) 2.152 ======================= Grid point 134 (29/42) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 23.352 11.155 6.369) 26.652 1.585 ( 25.894 4.798 7.828) 27.473 1.714 ( 15.303 9.618 -13.739) 22.704 1.859 ( 21.020 2.169 -16.000) 26.506 2.369 ( 6.742 1.313 14.149) 15.728 2.492 ( 7.859 1.406 14.008) 16.123 2.579 ( 7.168 -0.851 -3.109) 7.859 2.721 ( 29.145 16.293 11.722) 35.388 2.807 ( 7.141 3.900 -8.382) 11.682 3.055 ( 10.483 7.281 -13.642) 18.682 3.187 ( 0.359 5.563 4.471) 7.146 3.271 ( 6.987 6.020 -5.217) 10.596 3.359 ( 3.152 0.335 2.481) 4.025 3.423 ( 6.703 1.365 -3.503) 7.686 3.574 ( 0.761 0.343 1.332) 1.572 3.601 ( 0.756 -0.562 -1.379) 1.670 3.691 ( 0.427 1.070 -0.262) 1.182 3.724 ( 1.432 1.038 -3.141) 3.605 3.795 ( -0.009 0.828 1.226) 1.479 3.833 ( 1.602 3.275 -3.241) 4.878 3.862 ( 2.052 -0.124 1.909) 2.806 3.920 ( 3.649 1.519 -4.192) 5.761 4.173 ( 6.989 2.178 6.938) 10.086 4.336 ( 4.522 1.342 -10.266) 11.298 4.642 ( 8.063 3.491 20.024) 21.867 4.732 ( -1.538 -1.364 7.521) 7.797 4.987 ( 7.297 3.357 3.715) 8.849 5.299 ( 7.103 3.443 -22.802) 24.129 6.410 ( -2.777 -1.713 12.601) 13.017 6.619 ( -7.097 -3.327 -9.882) 12.613 6.931 ( -7.302 -3.636 6.473) 10.413 7.025 ( -6.618 -2.827 -3.394) 7.956 7.206 ( 2.307 2.471 2.194) 4.030 7.264 ( 2.008 -1.416 -3.626) 4.380 7.570 ( 2.280 3.160 2.545) 4.654 7.613 ( 4.262 1.511 -1.795) 4.865 8.520 ( -0.758 1.020 1.683) 2.109 8.561 ( -1.070 -0.074 -2.625) 2.836 8.686 ( -0.565 -0.136 2.135) 2.213 8.720 ( -0.622 -0.653 -1.401) 1.666 9.354 ( -7.169 -6.139 1.167) 9.510 9.381 ( -6.140 -6.953 -1.594) 9.412 9.636 ( -4.359 -1.319 2.751) 5.321 9.687 ( -2.869 -2.363 -2.419) 4.435 10.009 ( -4.154 1.438 0.995) 4.507 10.029 ( -5.115 1.222 -0.911) 5.337 10.113 ( -1.789 -1.734 1.341) 2.829 10.138 ( -1.676 -2.620 -1.144) 3.314 10.239 ( 3.146 3.567 0.732) 4.812 10.257 ( 2.709 3.794 -1.130) 4.797 10.395 ( 6.494 2.157 2.603) 7.321 10.441 ( 5.543 3.002 -2.097) 6.644 10.778 ( -1.722 0.038 1.325) 2.173 10.806 ( -2.288 0.711 -1.439) 2.795 10.904 ( -0.389 -1.306 0.769) 1.565 10.919 ( -1.105 -0.708 -0.745) 1.509 12.622 ( 0.773 0.774 0.220) 1.116 12.628 ( 0.753 0.827 -0.410) 1.191 12.662 ( 1.147 0.889 0.751) 1.634 12.675 ( 1.006 0.824 -0.586) 1.426 13.262 ( -6.795 -1.927 0.566) 7.085 13.273 ( -6.916 -1.786 -0.605) 7.168 13.325 ( -4.240 -2.282 0.242) 4.821 13.329 ( -4.428 -2.473 -0.197) 5.075 13.881 ( 1.066 0.702 0.389) 1.334 13.890 ( 1.320 0.490 -0.631) 1.543 13.929 ( 1.599 0.285 0.971) 1.893 13.941 ( 2.051 -0.235 -0.274) 2.082 14.002 ( 1.173 1.263 0.994) 1.990 14.036 ( 0.275 0.749 -2.741) 2.855 14.167 ( -0.498 -0.236 3.108) 3.157 14.213 ( -0.961 -0.309 -1.823) 2.084 ======================= Grid point 135 (30/42) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 21.963 5.337 1.036) 22.626 2.014 ( 18.142 6.078 -6.800) 20.306 2.115 ( 22.092 0.354 6.116) 22.926 2.265 ( 18.167 -0.274 -9.067) 20.306 2.468 ( 4.625 3.573 10.851) 12.324 2.628 ( 3.352 -0.800 -3.386) 4.831 2.734 ( 9.693 -2.527 7.201) 12.337 2.890 ( 3.714 -3.845 -7.231) 8.993 3.025 ( 0.925 0.057 0.206) 0.949 3.052 ( -3.818 -1.129 -1.856) 4.393 3.311 ( 3.925 4.902 2.331) 6.698 3.346 ( -1.055 1.742 -1.113) 2.321 3.487 ( 5.999 2.277 2.952) 7.063 3.519 ( 2.347 3.893 -0.372) 4.561 3.618 ( 2.950 1.272 1.850) 3.707 3.643 ( 0.831 1.489 -0.665) 1.830 3.731 ( 1.701 2.764 2.337) 3.999 3.750 ( 1.495 1.901 0.447) 2.459 3.827 ( 5.681 0.214 1.623) 5.912 3.903 ( 6.284 1.060 -3.262) 7.159 3.954 ( 8.570 0.434 3.247) 9.174 4.101 ( 11.689 5.192 -10.923) 16.819 4.356 ( 12.448 -0.112 3.053) 12.817 4.451 ( 7.669 -0.368 -6.176) 9.853 4.709 ( 0.094 -1.607 6.199) 6.405 4.766 ( 5.858 0.639 0.492) 5.913 5.223 ( 15.642 5.111 11.798) 20.248 5.476 ( 10.256 3.725 -13.366) 17.254 6.317 ( -7.106 -2.195 6.390) 9.806 6.435 ( -11.185 -2.657 -6.121) 13.024 6.748 ( -10.540 -3.017 5.841) 12.422 6.842 ( -11.432 -2.554 -3.946) 12.360 7.276 ( 4.690 0.774 2.572) 5.405 7.337 ( 5.074 -0.938 -3.715) 6.358 7.646 ( 5.382 3.660 4.562) 7.948 7.725 ( 6.643 3.207 -3.547) 8.185 8.453 ( -6.634 0.883 1.414) 6.841 8.484 ( -7.283 -0.008 -1.693) 7.477 8.675 ( -0.206 -0.998 1.365) 1.704 8.699 ( -0.971 -1.357 -1.058) 1.976 9.252 ( -2.937 -5.186 1.905) 6.257 9.298 ( -2.326 -5.694 -2.831) 6.771 9.563 ( -2.427 -0.489 4.197) 4.873 9.640 ( -1.550 -1.111 -3.634) 4.104 9.909 ( -6.097 1.182 0.580) 6.238 9.918 ( -5.391 1.952 -0.313) 5.742 10.073 ( -2.016 -1.502 1.296) 2.828 10.098 ( -2.234 -1.658 -1.146) 3.009 10.285 ( 1.579 4.575 0.892) 4.921 10.304 ( 1.888 5.572 -1.034) 5.973 10.528 ( 6.568 1.430 1.463) 6.879 10.557 ( 5.864 2.324 -1.375) 6.456 10.741 ( -1.854 1.006 0.919) 2.301 10.758 ( -2.272 1.490 -0.833) 2.842 10.889 ( -1.225 -0.625 0.060) 1.376 10.891 ( -1.638 -0.729 -0.102) 1.796 12.642 ( 1.152 1.360 0.185) 1.792 12.646 ( 1.015 1.476 -0.250) 1.808 12.694 ( 2.139 1.349 0.473) 2.573 12.703 ( 1.882 1.355 -0.417) 2.356 13.116 ( -7.587 -0.229 0.396) 7.600 13.124 ( -7.811 -0.168 -0.392) 7.823 13.239 ( -4.128 -1.066 0.097) 4.265 13.241 ( -4.170 -1.261 -0.092) 4.358 13.907 ( 1.467 0.396 0.532) 1.610 13.919 ( 1.470 0.252 -0.747) 1.668 13.962 ( 1.665 -0.117 1.150) 2.027 13.981 ( 1.811 -0.503 -0.476) 1.939 14.022 ( 0.979 1.091 0.142) 1.473 14.037 ( -0.020 0.749 -1.430) 1.614 14.152 ( -1.087 -0.207 2.299) 2.552 14.188 ( -1.593 -0.154 -1.473) 2.175 ======================= Grid point 136 (31/42) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 13.762 1.401 2.094) 13.991 2.358 ( 14.521 1.835 -3.839) 15.132 2.461 ( 11.366 -1.344 3.875) 12.083 2.514 ( 7.804 1.620 0.410) 7.981 2.608 ( 7.940 4.994 -0.207) 9.382 2.672 ( 2.560 3.359 -4.285) 6.017 2.872 ( -0.837 -1.389 1.289) 2.071 2.894 ( -2.002 -8.478 -0.914) 8.759 2.979 ( 3.416 -0.938 5.878) 6.863 3.101 ( 4.027 -2.356 -5.071) 6.891 3.269 ( -5.130 -0.442 -0.458) 5.169 3.305 ( -2.435 -0.440 -3.045) 3.924 3.480 ( -1.847 3.317 3.622) 5.247 3.531 ( -2.318 4.749 -1.936) 5.628 3.613 ( -1.240 2.966 4.942) 5.895 3.673 ( -1.992 2.689 -0.257) 3.357 3.738 ( 2.485 -0.647 0.788) 2.686 3.782 ( 1.422 -0.590 -2.594) 3.016 3.944 ( 5.735 -1.561 2.409) 6.413 4.011 ( 4.248 -2.673 -4.359) 6.647 4.169 ( 5.652 0.139 2.949) 6.377 4.216 ( 1.073 0.553 -1.434) 1.875 4.573 ( 5.834 -6.767 1.688) 9.093 4.608 ( 3.926 -6.081 -1.743) 7.446 4.844 ( 17.028 2.931 6.662) 18.518 4.995 ( 16.407 4.931 -8.978) 19.342 5.555 ( 16.426 3.397 7.628) 18.427 5.679 ( 9.049 2.971 -5.295) 10.897 6.108 ( -13.228 -0.919 4.042) 13.862 6.195 ( -12.503 -1.894 -4.889) 13.558 6.540 ( -9.398 -1.868 3.372) 10.158 6.597 ( -11.984 -1.409 -2.464) 12.315 7.383 ( 5.481 -0.363 2.462) 6.020 7.437 ( 3.985 -0.659 -3.105) 5.094 7.786 ( 8.825 3.008 4.450) 10.331 7.871 ( 7.865 3.306 -4.107) 9.469 8.264 ( -11.459 1.094 1.566) 11.617 8.291 ( -11.033 0.982 -1.205) 11.142 8.675 ( 0.108 -1.410 0.568) 1.524 8.687 ( -0.427 -1.391 -0.550) 1.555 9.227 ( 0.100 -4.039 1.735) 4.397 9.267 ( -1.222 -4.145 -2.349) 4.919 9.555 ( 1.747 -0.262 3.787) 4.179 9.631 ( 0.502 -0.205 -4.075) 4.111 9.786 ( -5.637 0.990 1.890) 6.027 9.814 ( -5.007 1.621 -1.053) 5.367 10.041 ( -1.111 -1.182 0.798) 1.808 10.056 ( -1.770 -1.079 -0.747) 2.204 10.309 ( 0.940 6.017 0.875) 6.152 10.327 ( 0.396 6.631 -0.873) 6.700 10.646 ( 4.992 0.984 0.905) 5.168 10.663 ( 4.450 1.684 -0.811) 4.827 10.712 ( -0.798 1.536 0.409) 1.778 10.721 ( -1.324 1.664 -0.509) 2.187 10.850 ( -2.244 -0.072 0.375) 2.276 10.857 ( -2.061 0.198 -0.332) 2.097 12.663 ( 0.865 1.944 0.091) 2.130 12.665 ( 0.779 2.027 -0.099) 2.174 12.751 ( 3.673 1.690 0.252) 4.051 12.756 ( 3.579 1.740 -0.247) 3.988 12.969 ( -7.011 0.973 0.204) 7.081 12.973 ( -7.132 1.068 -0.199) 7.214 13.170 ( -2.583 -0.279 0.072) 2.599 13.172 ( -2.624 -0.295 -0.071) 2.641 13.934 ( 1.153 0.205 0.541) 1.290 13.943 ( 0.806 0.144 -0.247) 0.855 13.989 ( 0.867 -0.164 0.160) 0.897 14.005 ( 0.316 -0.102 -1.252) 1.295 14.039 ( 1.376 0.575 1.071) 1.837 14.058 ( 2.015 0.487 -0.813) 2.227 14.123 ( -1.876 -0.068 1.701) 2.534 14.150 ( -2.182 0.010 -1.163) 2.472 ======================= Grid point 137 (32/42) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -2.835 -0.359 1.022) 3.035 2.472 ( 2.835 -0.359 1.022) 3.035 2.593 ( -1.583 0.883 -2.117) 2.787 2.593 ( 1.583 0.883 -2.117) 2.787 2.719 ( -3.675 4.160 3.333) 6.474 2.719 ( 3.675 4.160 3.333) 6.474 2.824 ( -4.026 -2.913 -2.653) 5.633 2.824 ( 4.026 -2.913 -2.653) 5.633 3.113 ( -6.276 -2.122 4.756) 8.155 3.113 ( 6.276 -2.122 4.756) 8.155 3.226 ( -4.500 -1.439 -7.071) 8.504 3.226 ( 4.500 -1.439 -7.071) 8.504 3.488 ( -1.953 4.275 2.256) 5.214 3.488 ( 1.953 4.275 2.256) 5.214 3.612 ( -2.185 2.817 2.554) 4.385 3.612 ( 2.185 2.817 2.554) 4.385 3.784 ( -1.340 -1.714 -2.271) 3.145 3.784 ( 1.340 -1.714 -2.271) 3.145 4.039 ( -2.451 -1.218 -0.440) 2.772 4.039 ( 2.451 -1.218 -0.440) 2.772 4.206 ( -1.015 -2.405 0.394) 2.640 4.206 ( 1.015 -2.405 0.394) 2.640 4.627 ( -0.835 -8.161 0.121) 8.204 4.627 ( 0.835 -8.161 0.121) 8.204 5.157 ( -6.110 3.493 0.890) 7.094 5.157 ( 6.110 3.493 0.890) 7.094 5.784 ( -1.129 0.741 -2.558) 2.893 5.784 ( 1.129 0.741 -2.558) 2.893 5.962 ( -6.554 0.956 1.961) 6.907 5.962 ( 6.554 0.956 1.961) 6.907 6.442 ( -1.574 -0.861 -0.214) 1.807 6.442 ( 1.574 -0.861 -0.214) 1.807 7.463 ( -1.735 -0.560 0.228) 1.837 7.463 ( 1.735 -0.560 0.228) 1.837 7.974 ( -5.951 0.740 -0.642) 6.031 7.974 ( 5.951 0.740 -0.642) 6.031 8.098 ( -4.114 3.590 0.469) 5.481 8.098 ( 4.114 3.590 0.469) 5.481 8.679 ( -0.296 -1.555 -0.017) 1.583 8.679 ( 0.296 -1.555 -0.017) 1.583 9.243 ( -1.180 -3.321 0.017) 3.524 9.243 ( 1.180 -3.321 0.017) 3.524 9.616 ( -3.172 -0.530 0.083) 3.217 9.616 ( 3.172 -0.530 0.083) 3.217 9.736 ( -1.823 1.448 -0.116) 2.331 9.736 ( 1.823 1.448 -0.116) 2.331 10.033 ( -0.418 -1.007 0.006) 1.090 10.033 ( 0.418 -1.007 0.006) 1.090 10.324 ( -0.528 6.883 0.048) 6.903 10.324 ( 0.528 6.883 0.048) 6.903 10.696 ( -0.317 1.260 -0.132) 1.306 10.696 ( 0.317 1.260 -0.132) 1.306 10.722 ( -0.527 1.221 0.134) 1.336 10.722 ( 0.527 1.221 0.134) 1.336 10.822 ( -0.481 0.690 -0.027) 0.841 10.822 ( 0.481 0.690 -0.027) 0.841 12.673 ( -0.054 2.225 0.001) 2.226 12.673 ( 0.054 2.225 0.001) 2.226 12.840 ( -2.691 1.536 0.010) 3.098 12.840 ( 2.691 1.536 0.010) 3.098 12.848 ( -2.637 1.789 -0.010) 3.186 12.848 ( 2.637 1.789 -0.010) 3.186 13.144 ( -0.045 0.020 -0.000) 0.049 13.144 ( 0.045 0.020 -0.000) 0.049 13.949 ( -0.253 0.165 0.341) 0.456 13.949 ( 0.253 0.165 0.341) 0.456 14.001 ( -0.453 0.001 -0.859) 0.971 14.001 ( 0.453 0.001 -0.859) 0.971 14.080 ( -2.311 0.142 1.511) 2.764 14.080 ( 2.311 0.142 1.511) 2.764 14.104 ( -2.422 0.193 -0.994) 2.625 14.104 ( 2.422 0.193 -0.994) 2.625 ======================= Grid point 145 (33/42) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 15.375 15.375 7.315) 22.941 1.810 ( 16.243 16.243 3.709) 23.269 1.959 ( 11.414 11.414 -11.177) 19.633 1.984 ( 13.028 13.028 -11.126) 21.523 2.429 ( 4.801 4.801 9.157) 11.400 2.525 ( 3.001 3.001 6.160) 7.481 2.608 ( 3.541 3.541 4.862) 6.979 2.831 ( 1.151 1.151 -11.873) 11.984 3.015 ( 5.358 5.358 5.847) 9.571 3.130 ( 0.724 0.724 -5.789) 5.879 3.314 ( 1.725 1.725 0.307) 2.459 3.345 ( 2.014 2.014 -3.383) 4.422 3.415 ( 8.197 8.197 8.223) 14.212 3.518 ( 5.516 5.516 -3.065) 8.381 3.608 ( 5.489 5.489 4.927) 9.193 3.628 ( 2.290 2.290 1.952) 3.781 3.719 ( 1.476 1.476 -0.425) 2.131 3.759 ( 3.354 3.354 -1.013) 4.850 3.814 ( 0.262 0.262 3.276) 3.296 3.859 ( 1.148 1.148 2.994) 3.406 3.914 ( 1.546 1.546 -2.829) 3.576 4.008 ( 10.608 10.608 -14.978) 21.199 4.239 ( 4.442 4.442 5.154) 8.126 4.373 ( 2.341 2.341 -8.961) 9.554 4.693 ( -1.956 -1.956 6.260) 6.844 4.712 ( 2.962 2.962 6.749) 7.944 5.117 ( 10.098 10.098 11.023) 18.040 5.407 ( 7.380 7.380 -16.894) 19.858 6.356 ( -3.797 -3.797 9.291) 10.731 6.523 ( -6.409 -6.409 -8.609) 12.500 6.826 ( -7.060 -7.060 7.028) 12.210 6.932 ( -6.541 -6.541 -4.298) 10.201 7.244 ( 0.763 0.763 1.189) 1.606 7.269 ( 3.111 3.111 -1.192) 4.559 7.636 ( 3.569 3.569 2.578) 5.668 7.689 ( 5.888 5.888 -2.725) 8.761 8.537 ( 0.037 0.037 0.564) 0.567 8.551 ( -1.439 -1.439 -0.825) 2.196 8.669 ( -1.645 -1.645 1.047) 2.551 8.688 ( -2.615 -2.615 -0.807) 3.785 9.225 ( -5.754 -5.754 1.294) 8.239 9.254 ( -4.864 -4.864 -1.701) 7.086 9.587 ( -2.995 -2.995 2.973) 5.175 9.643 ( -1.775 -1.775 -2.713) 3.695 10.010 ( -1.901 -1.901 0.655) 2.766 10.029 ( -2.756 -2.756 -1.003) 4.025 10.064 ( -2.138 -2.138 0.917) 3.159 10.078 ( -2.337 -2.337 -0.270) 3.316 10.324 ( 4.479 4.479 1.047) 6.420 10.354 ( 4.933 4.933 -2.168) 7.305 10.463 ( 4.777 4.777 3.340) 7.537 10.518 ( 4.623 4.623 -2.474) 6.990 10.777 ( -0.238 -0.238 1.784) 1.816 10.814 ( -0.183 -0.183 -2.141) 2.157 10.880 ( -0.819 -0.819 1.320) 1.756 10.899 ( -1.152 -1.152 -0.783) 1.807 12.645 ( 1.520 1.520 0.271) 2.167 12.652 ( 1.549 1.549 -0.451) 2.237 12.688 ( 1.744 1.744 0.681) 2.559 12.700 ( 1.664 1.664 -0.513) 2.409 13.202 ( -4.087 -4.087 0.659) 5.818 13.216 ( -4.085 -4.085 -0.790) 5.830 13.267 ( -3.290 -3.290 0.235) 4.659 13.270 ( -3.081 -3.081 -0.098) 4.359 13.897 ( 0.916 0.916 0.330) 1.336 13.904 ( 0.991 0.991 -0.309) 1.435 13.942 ( 0.898 0.898 0.470) 1.354 13.949 ( 1.176 1.176 -0.051) 1.665 14.025 ( 1.016 1.016 0.514) 1.526 14.049 ( 0.374 0.374 -2.171) 2.235 14.160 ( -0.493 -0.493 2.919) 3.001 14.203 ( -0.738 -0.738 -1.703) 1.997 ======================= Grid point 146 (34/42) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 16.206 7.347 3.316) 18.099 2.139 ( 14.802 6.035 -1.094) 16.022 2.189 ( 13.071 5.823 0.718) 14.328 2.294 ( 15.322 4.361 -8.075) 17.860 2.550 ( 7.166 4.457 5.306) 9.968 2.619 ( 6.018 0.753 0.938) 6.137 2.703 ( 5.439 0.718 5.515) 7.779 2.856 ( 1.299 0.513 -7.472) 7.602 3.013 ( -2.526 0.068 3.566) 4.371 3.095 ( -2.243 2.913 -5.405) 6.537 3.330 ( -1.022 -1.177 0.249) 1.579 3.357 ( -0.395 0.047 -2.203) 2.238 3.516 ( 3.132 0.189 3.260) 4.525 3.569 ( 1.615 0.936 -1.851) 2.629 3.636 ( -0.101 -0.374 1.620) 1.665 3.675 ( -1.307 1.037 -2.074) 2.661 3.795 ( -1.058 2.064 2.843) 3.668 3.813 ( 0.149 1.790 -0.188) 1.806 3.832 ( 2.773 0.493 2.909) 4.049 3.902 ( 1.339 -0.098 -1.968) 2.383 4.029 ( 13.305 7.069 8.487) 17.293 4.201 ( 4.785 3.472 -7.579) 9.612 4.355 ( 5.888 -0.365 2.114) 6.267 4.432 ( 3.119 -1.998 -5.104) 6.307 4.685 ( 3.744 0.634 7.040) 7.999 4.827 ( 11.189 6.871 -8.644) 15.720 5.370 ( 14.259 9.224 12.308) 20.974 5.581 ( 9.561 6.656 -9.905) 15.291 6.252 ( -6.884 -4.316 5.302) 9.702 6.360 ( -9.935 -4.897 -6.220) 12.703 6.658 ( -9.360 -6.008 6.706) 12.987 6.766 ( -10.027 -5.142 -4.621) 12.179 7.286 ( 3.655 0.733 3.020) 4.797 7.354 ( 5.187 2.721 -3.891) 7.032 7.724 ( 5.304 4.072 5.312) 8.540 7.822 ( 7.031 6.061 -4.601) 10.360 8.463 ( -7.228 -0.641 1.203) 7.355 8.485 ( -6.382 0.221 -1.031) 6.468 8.635 ( -1.053 -3.171 0.798) 3.435 8.650 ( -0.862 -3.510 -0.689) 3.680 9.152 ( -1.378 -3.810 2.058) 4.544 9.201 ( -0.746 -3.232 -2.890) 4.399 9.539 ( -1.451 -1.616 4.424) 4.928 9.623 ( -0.230 -0.404 -4.177) 4.203 9.919 ( -6.129 -0.770 1.575) 6.374 9.946 ( -4.915 0.318 -1.224) 5.075 10.030 ( -1.353 -2.329 1.244) 2.967 10.053 ( -1.149 -2.566 -1.005) 2.986 10.401 ( 3.198 6.379 1.486) 7.289 10.436 ( 3.306 6.891 -2.111) 7.929 10.574 ( 5.868 3.209 2.397) 7.105 10.617 ( 5.111 3.665 -2.096) 6.629 10.766 ( -0.891 1.277 1.583) 2.220 10.794 ( -1.557 1.809 -1.364) 2.750 10.873 ( -0.384 -0.768 0.297) 0.909 10.878 ( -0.815 -0.571 -0.190) 1.013 12.681 ( 1.969 2.476 0.275) 3.175 12.687 ( 1.884 2.576 -0.389) 3.215 12.732 ( 2.680 2.408 0.535) 3.642 12.741 ( 2.538 2.467 -0.424) 3.564 13.104 ( -5.482 -1.035 0.525) 5.603 13.116 ( -5.709 -0.765 -0.594) 5.790 13.205 ( -2.813 -2.211 0.299) 3.591 13.210 ( -2.813 -1.784 -0.226) 3.338 13.918 ( 1.148 0.707 0.482) 1.432 13.928 ( 1.226 0.624 -0.413) 1.436 13.964 ( 1.244 0.286 0.720) 1.466 13.980 ( 1.675 0.455 -0.565) 1.825 14.043 ( 0.722 0.909 -0.070) 1.163 14.051 ( 0.104 0.624 -1.082) 1.254 14.146 ( -0.939 -0.366 2.404) 2.606 14.183 ( -1.311 -0.375 -1.478) 2.011 ======================= Grid point 147 (35/42) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 9.606 1.124 2.897) 10.096 2.379 ( 10.131 -0.363 -1.213) 10.210 2.436 ( 9.313 -1.014 3.614) 10.040 2.525 ( 6.007 -2.629 -5.844) 8.783 2.696 ( 6.267 4.219 1.652) 7.733 2.743 ( 5.428 2.385 -2.090) 6.286 2.784 ( 2.691 2.437 3.744) 5.216 2.864 ( -0.331 1.015 -3.763) 3.912 3.004 ( 3.354 2.952 5.408) 7.015 3.111 ( 3.599 3.794 -4.577) 6.949 3.267 ( -4.335 1.112 1.342) 4.672 3.331 ( -2.300 1.707 -4.150) 5.042 3.526 ( -1.118 1.018 2.428) 2.861 3.576 ( -1.749 0.037 -2.156) 2.777 3.642 ( 0.470 -0.679 3.008) 3.119 3.677 ( -0.006 -1.707 0.199) 1.719 3.731 ( -2.872 -0.568 1.003) 3.094 3.785 ( -2.254 0.240 -2.811) 3.612 3.904 ( 4.843 -2.361 2.299) 5.858 3.948 ( 4.100 -3.339 -2.160) 5.712 4.162 ( 0.043 -1.166 2.524) 2.780 4.207 ( -3.302 -1.924 -1.914) 4.274 4.412 ( 0.915 -8.974 2.087) 9.259 4.450 ( -0.877 -9.245 -1.754) 9.451 4.940 ( 19.118 7.133 8.510) 22.108 5.130 ( 15.245 8.512 -11.171) 20.728 5.644 ( 12.280 5.194 7.479) 15.288 5.756 ( 6.949 4.555 -4.489) 9.444 6.080 ( -9.737 -1.936 3.003) 10.372 6.147 ( -10.440 -2.677 -3.828) 11.437 6.479 ( -7.683 -4.300 4.026) 9.682 6.552 ( -10.562 -3.198 -3.342) 11.530 7.381 ( 5.320 0.713 3.314) 6.308 7.451 ( 3.653 2.220 -3.840) 5.746 7.846 ( 6.998 2.710 5.310) 9.193 7.956 ( 5.963 4.673 -5.943) 9.629 8.287 ( -9.293 1.132 2.669) 9.735 8.324 ( -8.522 2.248 -1.252) 8.902 8.624 ( -0.283 -3.807 0.578) 3.861 8.636 ( -0.687 -3.661 -0.651) 3.782 9.159 ( 1.515 -2.066 1.867) 3.170 9.202 ( 0.212 -1.744 -2.546) 3.093 9.539 ( 1.558 -1.381 4.245) 4.728 9.627 ( 0.067 -0.390 -4.992) 5.008 9.802 ( -4.755 0.430 3.018) 5.648 9.846 ( -4.788 1.363 -1.708) 5.263 10.009 ( -0.687 -1.823 0.924) 2.156 10.027 ( -1.332 -1.748 -0.831) 2.350 10.455 ( 2.222 7.822 1.294) 8.234 10.483 ( 1.322 8.240 -1.541) 8.487 10.679 ( 4.247 2.286 1.530) 5.060 10.707 ( 3.354 2.617 -1.348) 4.463 10.751 ( -0.126 2.184 0.585) 2.265 10.763 ( -1.406 2.234 -0.695) 2.729 10.854 ( -1.102 0.540 0.727) 1.426 10.866 ( -0.894 0.723 -0.541) 1.271 12.717 ( 1.494 3.341 0.169) 3.664 12.721 ( 1.313 3.437 -0.193) 3.684 12.796 ( 3.829 2.750 0.354) 4.728 12.803 ( 3.755 2.903 -0.337) 4.758 12.992 ( -5.654 1.194 0.378) 5.791 13.000 ( -5.761 1.457 -0.387) 5.955 13.159 ( -1.741 -0.925 0.195) 1.981 13.162 ( -1.883 -0.707 -0.177) 2.019 13.940 ( 1.001 0.433 0.558) 1.225 13.948 ( 0.756 0.430 -0.077) 0.873 13.986 ( 0.904 -0.048 0.174) 0.922 14.005 ( 0.511 0.135 -1.550) 1.638 14.052 ( 0.945 0.717 1.053) 1.586 14.071 ( 1.636 0.779 -0.785) 1.975 14.121 ( -1.584 -0.050 1.856) 2.441 14.151 ( -1.891 0.057 -1.231) 2.257 ======================= Grid point 148 (36/42) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( -3.007 -0.033 1.393) 3.314 2.473 ( 3.007 -0.033 1.393) 3.314 2.534 ( -2.263 -7.404 0.098) 7.743 2.534 ( 2.263 -7.404 0.098) 7.743 2.771 ( -1.718 3.848 -0.797) 4.289 2.771 ( 1.718 3.848 -0.797) 4.289 2.853 ( -1.837 4.565 -1.460) 5.133 2.853 ( 1.837 4.565 -1.460) 5.133 3.113 ( -5.530 2.715 5.489) 8.251 3.113 ( 5.530 2.715 5.489) 8.251 3.256 ( -4.539 3.458 -6.750) 8.839 3.256 ( 4.539 3.458 -6.750) 8.839 3.541 ( -2.486 0.553 1.773) 3.103 3.541 ( 2.486 0.553 1.773) 3.103 3.629 ( -1.480 -0.856 2.950) 3.410 3.629 ( 1.480 -0.856 2.950) 3.410 3.746 ( -1.855 -2.160 -3.798) 4.747 3.746 ( 1.855 -2.160 -3.798) 4.747 4.002 ( -2.104 -2.487 0.994) 3.406 4.002 ( 2.104 -2.487 0.994) 3.406 4.134 ( -1.202 -4.885 -0.214) 5.035 4.134 ( 1.202 -4.885 -0.214) 5.035 4.429 ( -0.990 -10.938 0.195) 10.985 4.429 ( 0.990 -10.938 0.195) 10.985 5.249 ( -6.959 5.831 1.298) 9.171 5.249 ( 6.959 5.831 1.298) 9.171 5.804 ( -3.004 1.172 -3.084) 4.462 5.804 ( 3.004 1.172 -3.084) 4.462 5.988 ( -3.633 1.663 2.236) 4.579 5.988 ( 3.633 1.663 2.236) 4.579 6.408 ( -2.067 -2.678 -0.331) 3.399 6.408 ( 2.067 -2.678 -0.331) 3.399 7.466 ( -2.341 1.320 0.569) 2.747 7.466 ( 2.341 1.320 0.569) 2.747 7.988 ( -5.255 0.424 -1.494) 5.480 7.988 ( 5.255 0.424 -1.494) 5.480 8.191 ( -2.884 5.344 1.120) 6.175 8.191 ( 2.884 5.344 1.120) 6.175 8.624 ( -0.372 -3.909 -0.091) 3.928 8.624 ( 0.372 -3.909 -0.091) 3.928 9.192 ( -1.333 -1.125 0.002) 1.744 9.192 ( 1.333 -1.125 0.002) 1.744 9.593 ( -3.260 -1.872 -0.014) 3.759 9.593 ( 3.260 -1.872 -0.014) 3.759 9.772 ( -1.925 2.102 0.003) 2.851 9.772 ( 1.925 2.102 0.003) 2.851 10.007 ( -0.502 -1.555 0.009) 1.634 10.007 ( 0.502 -1.555 0.009) 1.634 10.487 ( -0.853 8.635 0.018) 8.677 10.487 ( 0.853 8.635 0.018) 8.677 10.727 ( -0.906 1.648 -0.167) 1.889 10.727 ( 0.906 1.648 -0.167) 1.889 10.758 ( -0.553 2.346 0.181) 2.417 10.758 ( 0.553 2.346 0.181) 2.417 10.845 ( -0.695 1.621 -0.034) 1.764 10.845 ( 0.695 1.621 -0.034) 1.764 12.734 ( -0.089 3.738 0.001) 3.739 12.734 ( 0.089 3.738 0.001) 3.739 12.880 ( -2.142 2.290 -0.001) 3.136 12.880 ( 2.142 2.290 -0.001) 3.136 12.896 ( -2.162 2.783 0.001) 3.525 12.896 ( 2.162 2.783 0.001) 3.525 13.141 ( -0.106 -0.356 0.000) 0.371 13.141 ( 0.106 -0.356 0.000) 0.371 13.954 ( -0.254 0.352 0.454) 0.628 13.954 ( 0.254 0.352 0.454) 0.628 14.001 ( -0.616 0.043 -1.030) 1.201 14.001 ( 0.616 0.043 -1.030) 1.201 14.084 ( -1.889 0.324 1.601) 2.497 14.084 ( 1.889 0.324 1.601) 2.497 14.110 ( -2.068 0.486 -1.026) 2.359 14.110 ( 2.068 0.486 -1.026) 2.359 ======================= Grid point 157 (37/42) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 4.378 4.378 0.768) 6.239 2.231 ( 6.401 6.401 0.217) 9.055 2.319 ( 7.418 7.418 4.231) 11.312 2.414 ( 5.169 5.169 -5.125) 8.928 2.666 ( 7.695 7.695 0.412) 10.890 2.678 ( 5.030 5.030 -0.220) 7.118 2.768 ( 5.495 5.495 4.916) 9.195 2.890 ( 2.069 2.069 -6.043) 6.714 3.027 ( 1.609 1.609 5.984) 6.402 3.153 ( 2.972 2.972 -7.583) 8.670 3.311 ( -0.451 -0.451 2.383) 2.467 3.361 ( 0.393 0.393 -2.674) 2.731 3.528 ( 1.340 1.340 2.167) 2.878 3.575 ( -0.198 -0.198 -2.449) 2.465 3.615 ( -1.198 -1.198 1.489) 2.255 3.659 ( -2.679 -2.679 -2.669) 4.635 3.794 ( -2.121 -2.121 3.447) 4.569 3.802 ( -1.962 -1.962 0.580) 2.834 3.830 ( 0.153 0.153 1.831) 1.844 3.887 ( -1.658 -1.658 -2.401) 3.356 4.147 ( 2.224 2.224 3.985) 5.077 4.218 ( -1.637 -1.637 -3.386) 4.102 4.312 ( -4.128 -4.128 2.216) 6.244 4.356 ( -5.305 -5.305 -2.504) 7.909 4.813 ( 12.892 12.892 10.358) 20.969 5.050 ( 14.148 14.148 -14.658) 24.803 5.569 ( 10.207 10.207 10.802) 18.029 5.726 ( 7.379 7.379 -6.227) 12.152 6.148 ( -5.974 -5.974 3.896) 9.303 6.241 ( -6.942 -6.942 -6.193) 11.607 6.516 ( -7.794 -7.794 7.615) 13.397 6.637 ( -7.768 -7.768 -5.098) 12.111 7.329 ( 3.682 3.682 4.459) 6.855 7.433 ( 4.925 4.925 -6.524) 9.543 7.806 ( 4.025 4.025 7.876) 9.718 7.946 ( 5.918 5.918 -6.751) 10.753 8.410 ( -4.645 -4.645 3.239) 7.324 8.468 ( -3.145 -3.145 -2.807) 5.259 8.560 ( -2.953 -2.953 1.793) 4.544 8.587 ( -2.229 -2.229 -1.110) 3.342 9.119 ( 0.425 0.425 2.378) 2.453 9.178 ( 0.624 0.624 -3.661) 3.766 9.510 ( -1.077 -1.077 5.724) 5.923 9.622 ( 0.039 0.039 -5.982) 5.983 9.868 ( -3.784 -3.784 3.561) 6.428 9.924 ( -2.441 -2.441 -2.467) 4.242 9.992 ( -1.521 -1.521 1.358) 2.544 10.014 ( -1.170 -1.170 -0.975) 1.920 10.517 ( 4.922 4.922 1.632) 7.150 10.555 ( 4.847 4.847 -2.437) 7.275 10.656 ( 4.708 4.708 2.299) 7.044 10.696 ( 4.004 4.004 -2.128) 6.049 10.783 ( 0.428 0.428 1.829) 1.926 10.813 ( -0.212 -0.212 -1.287) 1.321 10.872 ( 0.592 0.592 0.102) 0.843 10.872 ( 0.240 0.240 0.000) 0.339 12.736 ( 2.946 2.946 0.332) 4.180 12.744 ( 2.980 2.980 -0.500) 4.244 12.787 ( 3.060 3.060 0.649) 4.376 12.798 ( 3.144 3.144 -0.484) 4.473 13.071 ( -2.398 -2.398 0.703) 3.463 13.087 ( -2.298 -2.298 -0.935) 3.382 13.161 ( -1.952 -1.952 0.747) 2.860 13.173 ( -1.821 -1.821 -0.508) 2.624 13.934 ( 0.862 0.862 0.543) 1.335 13.944 ( 0.931 0.931 -0.299) 1.350 13.974 ( 0.644 0.644 0.685) 1.140 13.996 ( 0.984 0.984 -1.213) 1.847 14.056 ( 0.378 0.378 0.006) 0.534 14.065 ( 0.924 0.924 -0.601) 1.438 14.137 ( -0.615 -0.615 2.289) 2.449 14.172 ( -0.767 -0.767 -1.414) 1.782 ======================= Grid point 158 (38/42) ======================= q-point: ( 0.40 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 3.345 -4.649 6.224) 8.458 2.359 ( 3.684 -2.973 0.458) 4.756 2.446 ( 4.545 2.170 0.119) 5.038 2.468 ( 1.448 -0.697 -3.159) 3.544 2.792 ( 5.687 4.977 0.258) 7.562 2.832 ( 6.683 5.999 -2.775) 9.399 2.895 ( 5.800 7.469 0.444) 9.467 2.928 ( 2.902 5.084 -2.709) 6.450 3.091 ( 4.573 4.697 6.034) 8.910 3.202 ( 1.528 3.893 -4.626) 6.236 3.309 ( 0.128 2.837 1.158) 3.067 3.361 ( -0.872 1.513 -3.123) 3.578 3.530 ( -1.490 -0.069 0.631) 1.619 3.557 ( -2.772 -1.484 -1.393) 3.439 3.604 ( 0.522 -2.760 0.933) 2.960 3.625 ( 0.514 -3.114 -1.247) 3.393 3.704 ( -4.683 -2.165 2.540) 5.751 3.759 ( -3.223 -2.742 -2.291) 4.812 3.853 ( 2.129 -2.683 2.998) 4.552 3.886 ( 2.979 -2.563 -0.455) 3.956 4.111 ( -5.600 -4.338 1.032) 7.158 4.131 ( -6.405 -5.736 -0.844) 8.639 4.234 ( -2.463 -8.226 1.204) 8.671 4.261 ( -3.437 -9.131 -1.520) 9.874 5.129 ( 16.571 11.331 8.741) 21.895 5.321 ( 11.230 10.172 -11.347) 18.930 5.743 ( 6.216 4.233 7.002) 10.275 5.846 ( 3.417 3.945 -4.111) 6.644 6.031 ( -4.473 -2.637 3.090) 6.042 6.101 ( -6.087 -1.695 -4.055) 7.508 6.373 ( -5.752 -6.078 5.471) 9.999 6.468 ( -8.635 -5.184 -4.258) 10.934 7.426 ( 5.638 3.896 4.355) 8.120 7.524 ( 3.141 4.891 -5.764) 8.186 7.884 ( 4.075 0.801 7.136) 8.257 8.029 ( 1.406 1.990 -8.476) 8.819 8.309 ( -3.992 1.168 5.088) 6.572 8.372 ( -4.968 2.315 -1.931) 5.811 8.535 ( -0.296 -4.575 0.945) 4.681 8.556 ( -1.164 -3.795 -1.153) 4.133 9.155 ( 2.697 1.545 1.971) 3.680 9.204 ( 1.305 1.696 -3.062) 3.736 9.501 ( 0.413 -2.366 5.079) 5.619 9.603 ( -2.442 -2.344 -5.684) 6.616 9.808 ( -1.353 0.506 3.781) 4.048 9.865 ( -2.961 0.642 -2.395) 3.862 9.973 ( -0.452 -1.775 1.163) 2.170 9.993 ( -1.092 -1.522 -0.918) 2.086 10.596 ( 3.177 6.011 1.389) 6.940 10.628 ( 2.400 5.909 -1.914) 6.659 10.735 ( 2.224 3.137 1.436) 4.105 10.758 ( 1.844 2.066 -0.885) 2.907 10.796 ( 0.622 2.095 0.110) 2.188 10.801 ( 0.366 2.033 -0.238) 2.079 10.876 ( 0.216 1.660 0.562) 1.766 10.887 ( 0.361 1.254 -0.460) 1.384 12.790 ( 2.196 3.787 0.270) 4.386 12.796 ( 1.957 3.962 -0.357) 4.434 12.853 ( 3.662 2.834 0.610) 4.671 12.865 ( 3.631 3.173 -0.564) 4.855 13.010 ( -3.547 0.533 0.699) 3.654 13.025 ( -3.726 0.939 -0.744) 3.914 13.133 ( -0.870 -1.590 0.495) 1.879 13.142 ( -1.247 -1.312 -0.402) 1.854 13.951 ( 0.791 0.595 0.672) 1.196 13.960 ( 0.554 0.666 0.129) 0.876 13.988 ( 0.746 0.199 -0.051) 0.774 14.009 ( 0.150 0.218 -1.951) 1.969 14.067 ( 0.974 0.794 1.346) 1.842 14.088 ( 1.409 0.989 -0.783) 1.892 14.121 ( -1.047 -0.062 1.919) 2.187 14.152 ( -1.296 -0.047 -1.286) 1.827 ======================= Grid point 159 (39/42) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -3.003 -8.308 7.091) 11.328 2.351 ( 3.003 -8.308 7.091) 11.328 2.492 ( -0.466 0.828 -5.265) 5.350 2.492 ( 0.466 0.828 -5.265) 5.350 2.869 ( -1.606 5.426 -0.767) 5.711 2.869 ( 1.606 5.426 -0.767) 5.711 2.974 ( -0.987 7.382 -1.900) 7.686 2.974 ( 0.987 7.382 -1.900) 7.686 3.186 ( -3.849 3.053 3.886) 6.264 3.186 ( 3.849 3.053 3.886) 6.264 3.322 ( -2.035 2.604 -4.391) 5.496 3.322 ( 2.035 2.604 -4.391) 5.496 3.526 ( -1.242 -1.021 0.954) 1.870 3.526 ( 1.242 -1.021 0.954) 1.870 3.598 ( -1.045 -1.707 0.929) 2.207 3.598 ( 1.045 -1.707 0.929) 2.207 3.697 ( -2.521 -2.492 -2.153) 4.147 3.697 ( 2.521 -2.492 -2.153) 4.147 3.937 ( -3.808 -4.337 3.855) 6.941 3.937 ( 3.808 -4.337 3.855) 6.941 4.014 ( -2.888 -6.691 -2.201) 7.613 4.014 ( 2.888 -6.691 -2.201) 7.613 4.220 ( -0.805 -9.599 0.115) 9.633 4.220 ( 0.805 -9.599 0.115) 9.633 5.388 ( -6.658 7.866 1.275) 10.384 5.388 ( 6.658 7.866 1.275) 10.384 5.820 ( -3.730 0.025 -2.753) 4.636 5.820 ( 3.730 0.025 -2.753) 4.636 6.028 ( -2.392 2.298 2.257) 4.013 6.028 ( 2.392 2.298 2.257) 4.013 6.336 ( -3.059 -4.390 -0.643) 5.389 6.336 ( 3.059 -4.390 -0.643) 5.389 7.524 ( -3.213 4.449 0.694) 5.531 7.524 ( 3.213 4.449 0.694) 5.531 7.980 ( -5.135 -1.606 -1.574) 5.606 7.980 ( 5.135 -1.606 -1.574) 5.606 8.297 ( -2.296 5.031 1.317) 5.685 8.297 ( 2.296 5.031 1.317) 5.685 8.538 ( -0.591 -4.191 -0.334) 4.246 8.538 ( 0.591 -4.191 -0.334) 4.246 9.204 ( -1.554 2.114 -0.013) 2.624 9.204 ( 1.554 2.114 -0.013) 2.624 9.538 ( -3.195 -3.702 -0.044) 4.890 9.538 ( 3.195 -3.702 -0.044) 4.890 9.817 ( -1.749 2.265 0.079) 2.863 9.817 ( 1.749 2.265 0.079) 2.863 9.975 ( -0.614 -1.658 -0.037) 1.769 9.975 ( 0.614 -1.658 -0.037) 1.769 10.642 ( -1.105 6.419 0.054) 6.514 10.642 ( 1.105 6.419 0.054) 6.514 10.757 ( -1.037 1.349 -0.212) 1.715 10.757 ( 1.037 1.349 -0.212) 1.715 10.814 ( -0.714 3.179 0.199) 3.264 10.814 ( 0.714 3.179 0.199) 3.264 10.883 ( -0.509 2.030 -0.046) 2.093 10.883 ( 0.509 2.030 -0.046) 2.093 12.815 ( -0.169 4.208 0.000) 4.211 12.815 ( 0.169 4.208 0.000) 4.211 12.924 ( -1.709 1.963 -0.031) 2.603 12.924 ( 1.709 1.963 -0.031) 2.603 12.952 ( -1.776 2.764 0.036) 3.286 12.952 ( 1.776 2.764 0.036) 3.286 13.127 ( -0.240 -1.183 -0.002) 1.207 13.127 ( 0.240 -1.183 -0.002) 1.207 13.962 ( -0.293 0.491 0.676) 0.885 13.962 ( 0.293 0.491 0.676) 0.885 14.003 ( -0.677 0.106 -1.352) 1.516 14.003 ( 0.677 0.106 -1.352) 1.516 14.093 ( -1.367 0.495 1.766) 2.287 14.093 ( 1.367 0.495 1.766) 2.287 14.122 ( -1.566 0.640 -1.092) 2.014 14.122 ( 1.566 0.640 -1.092) 2.014 ======================= Grid point 169 (40/42) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( -1.526 -1.526 11.955) 12.148 2.281 ( -3.879 -3.879 9.852) 11.277 2.486 ( 2.085 2.085 -11.365) 11.741 2.499 ( 2.135 2.135 -8.999) 9.492 2.896 ( 5.209 5.209 1.608) 7.540 2.945 ( 4.599 4.599 -3.635) 7.451 3.025 ( 5.236 5.236 1.062) 7.481 3.058 ( 6.228 6.228 -2.238) 9.088 3.156 ( 1.986 1.986 5.046) 5.776 3.236 ( 0.184 0.184 -2.396) 2.410 3.354 ( 0.083 0.083 -0.655) 0.665 3.384 ( -0.159 -0.159 -3.122) 3.130 3.524 ( -0.562 -0.562 0.984) 1.264 3.537 ( -0.396 -0.396 -0.048) 0.562 3.559 ( -0.368 -0.368 0.441) 0.682 3.584 ( 0.066 0.066 -1.999) 2.001 3.661 ( -1.887 -1.887 1.998) 3.334 3.701 ( -2.385 -2.385 -1.621) 3.742 3.803 ( -2.027 -2.027 4.880) 5.660 3.858 ( -0.413 -0.413 -0.648) 0.872 3.966 ( -8.086 -8.086 3.140) 11.859 4.015 ( -5.948 -5.948 -1.074) 8.481 4.107 ( -4.588 -4.588 -0.724) 6.529 4.115 ( -5.105 -5.105 -1.519) 7.378 5.364 ( 11.573 11.573 6.489) 17.606 5.509 ( 7.710 7.710 -8.704) 13.951 5.785 ( -0.378 -0.378 5.261) 5.288 5.868 ( -2.593 -2.593 -3.904) 5.357 6.020 ( 2.274 2.274 3.706) 4.907 6.089 ( 0.565 0.565 -3.841) 3.924 6.259 ( -4.526 -4.526 5.512) 8.447 6.352 ( -6.139 -6.139 -4.140) 9.619 7.529 ( 6.021 6.021 4.180) 9.486 7.627 ( 4.466 4.466 -6.317) 8.934 7.878 ( -0.757 -0.757 7.307) 7.385 8.012 ( -3.760 -3.760 -7.149) 8.910 8.341 ( 2.075 2.075 4.404) 5.292 8.403 ( 0.298 0.298 -2.395) 2.432 8.469 ( -1.385 -1.385 1.644) 2.557 8.500 ( -1.847 -1.847 -1.543) 3.033 9.207 ( 3.270 3.270 1.753) 4.945 9.253 ( 2.540 2.540 -3.086) 4.735 9.451 ( -2.208 -2.208 4.606) 5.565 9.532 ( -4.450 -4.450 -3.856) 7.381 9.829 ( 1.555 1.555 2.317) 3.194 9.873 ( 0.107 0.107 -2.314) 2.319 9.942 ( -1.051 -1.051 1.456) 2.081 9.965 ( -1.375 -1.375 -0.933) 2.157 10.689 ( 3.382 3.382 1.172) 4.924 10.714 ( 2.837 2.837 -1.336) 4.229 10.770 ( 0.336 0.336 0.585) 0.754 10.786 ( 0.432 0.432 -1.033) 1.199 10.838 ( 2.745 2.745 1.272) 4.085 10.855 ( 2.490 2.490 -0.600) 3.571 10.906 ( 0.981 0.981 0.142) 1.394 10.910 ( 0.924 0.924 -0.195) 1.322 12.859 ( 2.888 2.888 0.367) 4.101 12.869 ( 2.895 2.895 -0.660) 4.147 12.905 ( 2.483 2.483 1.062) 3.668 12.925 ( 2.769 2.769 -1.015) 4.046 13.009 ( -0.742 -0.742 1.148) 1.555 13.031 ( -0.592 -0.592 -1.097) 1.379 13.102 ( -1.254 -1.254 0.717) 1.912 13.114 ( -1.388 -1.388 -0.515) 2.029 13.963 ( 0.578 0.578 0.856) 1.184 13.971 ( 0.350 0.350 0.678) 0.839 13.994 ( 0.468 0.468 -0.930) 1.142 14.011 ( -0.109 -0.109 -2.060) 2.066 14.084 ( 0.939 0.939 1.741) 2.190 14.108 ( 0.688 0.688 0.141) 0.983 14.119 ( 0.067 0.067 0.850) 0.855 14.147 ( -0.445 -0.445 -1.285) 1.431 ======================= Grid point 170 (41/42) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( -1.845 -4.377 14.036) 14.818 2.222 ( 1.845 -4.377 14.036) 14.818 2.517 ( -0.500 1.491 -14.439) 14.524 2.517 ( 0.500 1.491 -14.439) 14.524 2.976 ( -1.988 4.918 0.599) 5.339 2.976 ( 1.988 4.918 0.599) 5.339 3.098 ( -2.127 2.697 -1.154) 3.624 3.098 ( 2.127 2.697 -1.154) 3.624 3.213 ( -3.376 1.715 1.459) 4.058 3.213 ( 3.376 1.715 1.459) 4.058 3.348 ( -1.784 -0.307 -1.869) 2.602 3.348 ( 1.784 -0.307 -1.869) 2.602 3.532 ( -0.414 1.917 0.462) 2.015 3.532 ( 0.414 1.917 0.462) 2.015 3.584 ( -1.511 0.368 -0.512) 1.637 3.584 ( 1.511 0.368 -0.512) 1.637 3.657 ( -2.247 -1.318 0.215) 2.614 3.657 ( 2.247 -1.318 0.214) 2.614 3.809 ( -3.423 -7.870 2.669) 8.988 3.809 ( 3.423 -7.870 2.669) 8.988 3.918 ( -3.104 -2.634 0.967) 4.184 3.918 ( 3.104 -2.634 0.967) 4.184 4.060 ( -0.230 -6.192 -1.657) 6.414 4.060 ( 0.230 -6.192 -1.657) 6.414 5.549 ( -5.292 8.025 0.885) 9.654 5.549 ( 5.292 8.025 0.885) 9.654 5.792 ( -3.237 -3.018 -1.490) 4.670 5.792 ( 3.237 -3.018 -1.490) 4.670 6.079 ( -2.558 2.845 1.973) 4.305 6.079 ( 2.558 2.845 1.973) 4.305 6.245 ( -3.600 -4.401 -1.245) 5.820 6.245 ( 3.600 -4.401 -1.245) 5.820 7.638 ( -3.789 6.785 0.621) 7.796 7.638 ( 3.789 6.785 0.621) 7.796 7.913 ( -4.739 -5.125 -0.999) 7.051 7.913 ( 4.739 -5.125 -0.999) 7.051 8.383 ( -1.844 3.464 0.964) 4.041 8.383 ( 1.844 3.464 0.964) 4.041 8.474 ( -1.012 -2.259 -0.546) 2.535 8.474 ( 1.012 -2.259 -0.546) 2.535 9.266 ( -1.807 3.892 0.019) 4.291 9.266 ( 1.807 3.892 0.019) 4.291 9.451 ( -2.764 -4.826 -0.036) 5.562 9.451 ( 2.764 -4.826 -0.036) 5.562 9.861 ( -1.352 2.182 0.085) 2.569 9.861 ( 1.352 2.182 0.085) 2.569 9.941 ( -0.834 -1.767 -0.082) 1.956 9.941 ( 0.834 -1.767 -0.082) 1.956 10.734 ( -1.002 2.932 0.399) 3.124 10.734 ( 1.002 2.932 0.399) 3.124 10.778 ( -0.786 0.720 -0.568) 1.207 10.778 ( 0.786 0.720 -0.568) 1.207 10.877 ( -0.640 2.860 0.294) 2.945 10.877 ( 0.640 2.860 0.294) 2.945 10.917 ( -0.216 1.118 -0.118) 1.145 10.917 ( 0.216 1.118 -0.118) 1.145 12.893 ( -0.381 3.496 0.013) 3.517 12.893 ( 0.381 3.496 0.013) 3.517 12.952 ( -1.344 0.697 -0.112) 1.518 12.952 ( 1.344 0.697 -0.112) 1.518 13.002 ( -1.389 2.287 0.137) 2.679 13.002 ( 1.389 2.287 0.137) 2.679 13.094 ( -0.439 -2.047 -0.034) 2.094 13.094 ( 0.439 -2.047 -0.034) 2.094 13.972 ( -0.260 0.404 0.979) 1.091 13.972 ( 0.260 0.404 0.979) 1.091 14.005 ( -0.493 0.088 -1.738) 1.808 14.005 ( 0.493 0.088 -1.738) 1.808 14.102 ( -0.775 0.414 1.958) 2.146 14.102 ( 0.775 0.414 1.958) 2.146 14.133 ( -0.900 0.447 -1.205) 1.569 14.133 ( 0.900 0.447 -1.205) 1.569 ======================= Grid point 186 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( 0.000 0.000 17.231) 17.231 2.179 ( 0.000 0.000 17.231) 17.231 2.536 ( 0.000 0.000 -19.019) 19.019 2.536 ( 0.000 0.000 -19.019) 19.019 3.061 ( -0.000 -0.000 0.206) 0.206 3.061 ( 0.000 0.000 0.206) 0.206 3.062 ( -0.000 -0.000 0.026) 0.026 3.062 ( 0.000 0.000 0.026) 0.026 3.292 ( -0.000 -0.000 0.807) 0.807 3.292 ( -0.000 -0.000 0.807) 0.807 3.303 ( 0.000 0.000 -0.016) 0.016 3.303 ( 0.000 0.000 -0.016) 0.016 3.573 ( 0.000 0.000 0.309) 0.309 3.573 ( 0.000 0.000 0.309) 0.309 3.592 ( -0.000 -0.000 -1.315) 1.315 3.592 ( 0.000 0.000 -1.315) 1.315 3.664 ( -0.000 -0.000 2.517) 2.517 3.664 ( -0.000 -0.000 2.517) 2.517 3.686 ( 0.000 0.000 -0.300) 0.300 3.686 ( 0.000 0.000 -0.300) 0.300 3.895 ( 0.000 0.000 5.138) 5.138 3.895 ( 0.000 0.000 5.138) 5.138 3.992 ( 0.000 0.000 -4.443) 4.443 3.992 ( 0.000 0.000 -4.443) 4.443 5.681 ( -0.000 -0.000 1.522) 1.522 5.681 ( 0.000 0.000 1.522) 1.522 5.712 ( -0.000 -0.000 -1.651) 1.651 5.712 ( 0.000 0.000 -1.651) 1.651 6.124 ( 0.000 0.000 3.115) 3.115 6.124 ( 0.000 0.000 3.115) 3.115 6.184 ( -0.000 -0.000 -2.868) 2.868 6.184 ( 0.000 0.000 -2.868) 2.868 7.765 ( 0.000 0.000 1.778) 1.778 7.765 ( 0.000 0.000 1.778) 1.778 7.802 ( -0.000 -0.000 -1.870) 1.870 7.802 ( 0.000 0.000 -1.870) 1.870 8.431 ( 0.000 0.000 0.464) 0.464 8.431 ( 0.000 0.000 0.464) 0.464 8.440 ( -0.000 -0.000 -0.372) 0.372 8.440 ( 0.000 0.000 -0.372) 0.372 9.347 ( -0.000 -0.000 0.661) 0.661 9.347 ( -0.000 -0.000 0.661) 0.661 9.360 ( 0.000 0.000 -0.643) 0.643 9.360 ( 0.000 0.000 -0.643) 0.643 9.899 ( -0.000 -0.000 0.342) 0.342 9.899 ( 0.000 0.000 0.342) 0.342 9.907 ( 0.000 0.000 -0.364) 0.364 9.907 ( 0.000 0.000 -0.364) 0.364 10.763 ( 0.000 0.000 1.029) 1.029 10.763 ( 0.000 0.000 1.029) 1.029 10.785 ( 0.000 0.000 -1.188) 1.188 10.785 ( 0.000 0.000 -1.188) 1.188 10.912 ( 0.000 0.000 0.698) 0.698 10.912 ( 0.000 0.000 0.698) 0.698 10.924 ( -0.000 -0.000 -0.527) 0.527 10.924 ( -0.000 -0.000 -0.527) 0.527 12.940 ( -0.000 -0.000 0.415) 0.415 12.940 ( 0.000 0.000 0.415) 0.415 12.950 ( -0.000 -0.000 -0.571) 0.571 12.950 ( 0.000 0.000 -0.571) 0.571 13.041 ( -0.000 -0.000 0.798) 0.798 13.041 ( -0.000 -0.000 0.798) 0.798 13.055 ( 0.000 0.000 -0.636) 0.636 13.055 ( 0.000 0.000 -0.636) 0.636 13.976 ( 0.000 0.000 1.165) 1.165 13.976 ( 0.000 0.000 1.165) 1.165 14.006 ( 0.000 0.000 -1.952) 1.952 14.006 ( 0.000 0.000 -1.952) 1.952 14.107 ( 0.000 0.000 2.051) 2.051 14.107 ( 0.000 0.000 2.051) 2.051 14.138 ( 0.000 0.000 -1.271) 1.271 14.138 ( 0.000 0.000 -1.271) 1.271 =================== 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 3/21600 10.0 821.655 821.655 1853.523 -0.000 -0.000 0.000 3/21600 20.0 622.221 622.221 728.897 -0.000 -0.000 0.000 3/21600 30.0 318.696 318.696 283.606 -0.000 -0.000 0.000 3/21600 40.0 200.249 200.249 162.313 -0.000 -0.000 0.000 3/21600 50.0 143.032 143.032 111.882 -0.000 -0.000 0.000 3/21600 60.0 109.470 109.470 84.517 -0.000 -0.000 0.000 3/21600 70.0 87.391 87.391 67.178 -0.000 -0.000 0.000 3/21600 80.0 71.889 71.889 55.195 -0.000 -0.000 0.000 3/21600 90.0 60.549 60.549 46.476 -0.000 -0.000 0.000 3/21600 100.0 52.004 52.004 39.911 -0.000 -0.000 0.000 3/21600 110.0 45.404 45.404 34.838 -0.000 -0.000 0.000 3/21600 120.0 40.199 40.199 30.833 -0.000 -0.000 0.000 3/21600 130.0 36.016 36.016 27.611 -0.000 -0.000 0.000 3/21600 140.0 32.598 32.598 24.976 -0.000 -0.000 0.000 3/21600 150.0 29.762 29.762 22.789 -0.000 -0.000 0.000 3/21600 160.0 27.377 27.377 20.950 -0.000 -0.000 0.000 3/21600 170.0 25.347 25.347 19.385 -0.000 -0.000 0.000 3/21600 180.0 23.601 23.601 18.038 -0.000 -0.000 0.000 3/21600 190.0 22.084 22.084 16.869 -0.000 -0.000 0.000 3/21600 200.0 20.754 20.754 15.844 -0.000 -0.000 0.000 3/21600 210.0 19.579 19.579 14.940 -0.000 -0.000 0.000 3/21600 220.0 18.534 18.534 14.136 -0.000 -0.000 0.000 3/21600 230.0 17.599 17.599 13.416 -0.000 -0.000 0.000 3/21600 240.0 16.756 16.756 12.768 -0.000 -0.000 0.000 3/21600 250.0 15.993 15.993 12.182 -0.000 -0.000 0.000 3/21600 260.0 15.299 15.299 11.649 -0.000 -0.000 0.000 3/21600 270.0 14.665 14.665 11.163 -0.000 -0.000 0.000 3/21600 280.0 14.084 14.084 10.717 -0.000 -0.000 0.000 3/21600 290.0 13.548 13.548 10.306 -0.000 -0.000 0.000 3/21600 300.0 13.053 13.053 9.926 -0.000 -0.000 0.000 3/21600 310.0 12.594 12.594 9.575 -0.000 -0.000 0.000 3/21600 320.0 12.167 12.167 9.248 -0.000 -0.000 0.000 3/21600 330.0 11.770 11.770 8.944 -0.000 -0.000 0.000 3/21600 340.0 11.398 11.398 8.660 -0.000 -0.000 0.000 3/21600 350.0 11.050 11.050 8.394 -0.000 -0.000 0.000 3/21600 360.0 10.723 10.723 8.144 -0.000 -0.000 0.000 3/21600 370.0 10.416 10.416 7.909 -0.000 -0.000 0.000 3/21600 380.0 10.126 10.126 7.688 -0.000 -0.000 0.000 3/21600 390.0 9.853 9.853 7.479 -0.000 -0.000 0.000 3/21600 400.0 9.594 9.594 7.282 -0.000 -0.000 0.000 3/21600 410.0 9.349 9.349 7.095 -0.000 -0.000 0.000 3/21600 420.0 9.116 9.116 6.917 -0.000 -0.000 0.000 3/21600 430.0 8.895 8.895 6.749 -0.000 -0.000 0.000 3/21600 440.0 8.685 8.685 6.588 -0.000 -0.000 0.000 3/21600 450.0 8.485 8.485 6.436 -0.000 -0.000 0.000 3/21600 460.0 8.294 8.294 6.290 -0.000 -0.000 0.000 3/21600 470.0 8.111 8.111 6.151 -0.000 -0.000 0.000 3/21600 480.0 7.937 7.937 6.019 -0.000 -0.000 0.000 3/21600 490.0 7.770 7.770 5.892 -0.000 -0.000 0.000 3/21600 500.0 7.610 7.610 5.770 -0.000 -0.000 0.000 3/21600 510.0 7.457 7.457 5.653 -0.000 -0.000 0.000 3/21600 520.0 7.310 7.310 5.541 -0.000 -0.000 0.000 3/21600 530.0 7.169 7.169 5.434 -0.000 -0.000 0.000 3/21600 540.0 7.033 7.033 5.330 -0.000 -0.000 0.000 3/21600 550.0 6.902 6.902 5.231 -0.000 -0.000 0.000 3/21600 560.0 6.776 6.776 5.135 -0.000 -0.000 0.000 3/21600 570.0 6.655 6.655 5.043 -0.000 -0.000 0.000 3/21600 580.0 6.538 6.538 4.954 -0.000 -0.000 0.000 3/21600 590.0 6.425 6.425 4.869 -0.000 -0.000 0.000 3/21600 600.0 6.317 6.317 4.786 -0.000 -0.000 0.000 3/21600 610.0 6.211 6.211 4.706 -0.000 -0.000 0.000 3/21600 620.0 6.110 6.110 4.629 -0.000 -0.000 0.000 3/21600 630.0 6.011 6.011 4.554 -0.000 -0.000 0.000 3/21600 640.0 5.916 5.916 4.482 -0.000 -0.000 0.000 3/21600 650.0 5.824 5.824 4.412 -0.000 -0.000 0.000 3/21600 660.0 5.735 5.735 4.344 -0.000 -0.000 0.000 3/21600 670.0 5.648 5.648 4.278 -0.000 -0.000 0.000 3/21600 680.0 5.564 5.564 4.214 -0.000 -0.000 0.000 3/21600 690.0 5.483 5.483 4.152 -0.000 -0.000 0.000 3/21600 700.0 5.403 5.403 4.092 -0.000 -0.000 0.000 3/21600 710.0 5.327 5.327 4.034 -0.000 -0.000 0.000 3/21600 720.0 5.252 5.252 3.977 -0.000 -0.000 0.000 3/21600 730.0 5.179 5.179 3.922 -0.000 -0.000 0.000 3/21600 740.0 5.109 5.109 3.869 -0.000 -0.000 0.000 3/21600 750.0 5.040 5.040 3.817 -0.000 -0.000 0.000 3/21600 760.0 4.973 4.973 3.766 -0.000 -0.000 0.000 3/21600 770.0 4.908 4.908 3.717 -0.000 -0.000 0.000 3/21600 780.0 4.845 4.845 3.669 -0.000 -0.000 0.000 3/21600 790.0 4.783 4.783 3.622 -0.000 -0.000 0.000 3/21600 800.0 4.723 4.723 3.576 -0.000 -0.000 0.000 3/21600 810.0 4.665 4.665 3.532 -0.000 -0.000 0.000 3/21600 820.0 4.607 4.607 3.488 -0.000 -0.000 0.000 3/21600 830.0 4.552 4.552 3.446 -0.000 -0.000 0.000 3/21600 840.0 4.497 4.497 3.405 -0.000 -0.000 0.000 3/21600 850.0 4.444 4.444 3.364 -0.000 -0.000 0.000 3/21600 860.0 4.392 4.392 3.325 -0.000 -0.000 0.000 3/21600 870.0 4.342 4.342 3.287 -0.000 -0.000 0.000 3/21600 880.0 4.292 4.292 3.249 -0.000 -0.000 0.000 3/21600 890.0 4.244 4.244 3.212 -0.000 -0.000 0.000 3/21600 900.0 4.196 4.196 3.177 -0.000 -0.000 0.000 3/21600 910.0 4.150 4.150 3.142 -0.000 -0.000 0.000 3/21600 920.0 4.105 4.105 3.107 -0.000 -0.000 0.000 3/21600 930.0 4.061 4.061 3.074 -0.000 -0.000 0.000 3/21600 940.0 4.017 4.017 3.041 -0.000 -0.000 0.000 3/21600 950.0 3.975 3.975 3.009 -0.000 -0.000 0.000 3/21600 960.0 3.934 3.934 2.977 -0.000 -0.000 0.000 3/21600 970.0 3.893 3.893 2.947 -0.000 -0.000 0.000 3/21600 980.0 3.853 3.853 2.916 -0.000 -0.000 0.000 3/21600 990.0 3.814 3.814 2.887 -0.000 -0.000 0.000 3/21600 1000.0 3.776 3.776 2.858 -0.000 -0.000 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:53:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|