----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:20:03]------------------------- Compiled with OpenMP support (max 48 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: Pmc2_1 (26) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.421497830000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.844531490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.971650479999999 Atomic positions (fractional): *1 P 0.00000000000000 0.35424279721062 0.03922254625576 30.974 2 P 0.00000000000000 0.64575720278938 0.53922254625576 30.974 *3 P 0.00000000000000 0.38697494434001 0.21774115458300 30.974 4 P 0.00000000000000 0.61302505565999 0.71774115458300 30.974 *5 P 0.74956185066384 0.20611700984169 0.61306486889853 30.974 6 P 0.25043814933616 0.79388299015831 0.11306486889853 30.974 7 P 0.25043814933616 0.20611700984169 0.61306486889853 30.974 8 P 0.74956185066384 0.79388299015831 0.11306486889853 30.974 *9 P 0.75292070733936 0.40419235471741 0.76483658930049 30.974 10 P 0.24707929266064 0.59580764528259 0.26483658930049 30.974 11 P 0.24707929266064 0.40419235471741 0.76483658930049 30.974 12 P 0.75292070733936 0.59580764528259 0.26483658930049 30.974 *13 P 0.50000000000000 0.61388101575905 0.72641879245389 30.974 14 P 0.50000000000000 0.38611898424095 0.22641879245389 30.974 *15 P 0.50000000000000 0.83638726190174 0.85688017755782 30.974 16 P 0.50000000000000 0.16361273809826 0.35688017755782 30.974 *17 P 0.50000000000000 0.65770972282280 0.00892465651559 30.974 18 P 0.50000000000000 0.34229027717720 0.50892465651559 30.974 *19 P 0.00000000000000 0.33311191146270 0.50992700198253 30.974 20 P 0.00000000000000 0.66688808853730 0.00992700198253 30.974 *21 Tl 0.00000000000000 0.01371777485339 0.33918245021776 204.383 22 Tl 0.00000000000000 0.98628222514661 0.83918245021776 204.383 *23 Tl 0.50000000000000 0.77570589497501 0.49760028403561 204.383 24 Tl 0.50000000000000 0.22429410502499 0.99760028403561 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.421497830000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.844531490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.971650479999999 Atomic positions (fractional): *1 P 0.00000000000000 0.35424279721062 0.03922254625576 30.974 > 1 2 P 0.00000000000000 0.64575720278938 0.53922254625576 30.974 > 2 *3 P 0.00000000000000 0.38697494434001 0.21774115458300 30.974 > 3 4 P 0.00000000000000 0.61302505565999 0.71774115458300 30.974 > 4 *5 P 0.74956185066384 0.20611700984169 0.61306486889853 30.974 > 5 6 P 0.25043814933616 0.79388299015831 0.11306486889853 30.974 > 6 7 P 0.25043814933616 0.20611700984169 0.61306486889853 30.974 > 7 8 P 0.74956185066384 0.79388299015831 0.11306486889853 30.974 > 8 *9 P 0.75292070733936 0.40419235471741 0.76483658930049 30.974 > 9 10 P 0.24707929266064 0.59580764528259 0.26483658930049 30.974 > 10 11 P 0.24707929266064 0.40419235471741 0.76483658930049 30.974 > 11 12 P 0.75292070733936 0.59580764528259 0.26483658930049 30.974 > 12 *13 P 0.50000000000000 0.61388101575905 0.72641879245389 30.974 > 13 14 P 0.50000000000000 0.38611898424095 0.22641879245389 30.974 > 14 *15 P 0.50000000000000 0.83638726190174 0.85688017755782 30.974 > 15 16 P 0.50000000000000 0.16361273809826 0.35688017755782 30.974 > 16 *17 P 0.50000000000000 0.65770972282280 0.00892465651559 30.974 > 17 18 P 0.50000000000000 0.34229027717720 0.50892465651559 30.974 > 18 *19 P 0.00000000000000 0.33311191146270 0.50992700198253 30.974 > 19 20 P 0.00000000000000 0.66688808853730 0.00992700198253 30.974 > 20 *21 Tl 0.00000000000000 0.01371777485339 0.33918245021776 204.383 > 21 22 Tl 0.00000000000000 0.98628222514661 0.83918245021776 204.383 > 22 *23 Tl 0.50000000000000 0.77570589497501 0.49760028403561 204.383 > 23 24 Tl 0.50000000000000 0.22429410502499 0.99760028403561 204.383 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.842995660000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.689062980000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.971650479999999 Atomic positions (fractional): *1 P 0.00000000000000 0.17712139860531 0.03922254625576 30.974 > 1 2 P 0.50000000000000 0.17712139860531 0.03922254625576 30.974 > 1 3 P 0.00000000000000 0.67712139860531 0.03922254625576 30.974 > 1 4 P 0.50000000000000 0.67712139860531 0.03922254625576 30.974 > 1 5 P 0.00000000000000 0.32287860139469 0.53922254625576 30.974 > 2 6 P 0.50000000000000 0.32287860139469 0.53922254625576 30.974 > 2 7 P 0.00000000000000 0.82287860139469 0.53922254625576 30.974 > 2 8 P 0.50000000000000 0.82287860139469 0.53922254625576 30.974 > 2 *9 P 0.00000000000000 0.19348747217001 0.21774115458300 30.974 > 3 10 P 0.50000000000000 0.19348747217001 0.21774115458300 30.974 > 3 11 P 0.00000000000000 0.69348747217001 0.21774115458300 30.974 > 3 12 P 0.50000000000000 0.69348747217001 0.21774115458300 30.974 > 3 13 P 0.00000000000000 0.30651252782999 0.71774115458300 30.974 > 4 14 P 0.50000000000000 0.30651252782999 0.71774115458300 30.974 > 4 15 P 0.00000000000000 0.80651252782999 0.71774115458300 30.974 > 4 16 P 0.50000000000000 0.80651252782999 0.71774115458300 30.974 > 4 *17 P 0.37478092533192 0.10305850492084 0.61306486889853 30.974 > 5 18 P 0.87478092533192 0.10305850492084 0.61306486889853 30.974 > 5 19 P 0.37478092533192 0.60305850492084 0.61306486889853 30.974 > 5 20 P 0.87478092533192 0.60305850492084 0.61306486889853 30.974 > 5 21 P 0.12521907466808 0.39694149507916 0.11306486889853 30.974 > 6 22 P 0.62521907466808 0.39694149507916 0.11306486889853 30.974 > 6 23 P 0.12521907466808 0.89694149507916 0.11306486889853 30.974 > 6 24 P 0.62521907466808 0.89694149507916 0.11306486889853 30.974 > 6 25 P 0.12521907466808 0.10305850492084 0.61306486889853 30.974 > 7 26 P 0.62521907466808 0.10305850492084 0.61306486889853 30.974 > 7 27 P 0.12521907466808 0.60305850492084 0.61306486889853 30.974 > 7 28 P 0.62521907466808 0.60305850492084 0.61306486889853 30.974 > 7 29 P 0.37478092533192 0.39694149507916 0.11306486889853 30.974 > 8 30 P 0.87478092533192 0.39694149507916 0.11306486889853 30.974 > 8 31 P 0.37478092533192 0.89694149507916 0.11306486889853 30.974 > 8 32 P 0.87478092533192 0.89694149507916 0.11306486889853 30.974 > 8 *33 P 0.37646035366968 0.20209617735871 0.76483658930049 30.974 > 9 34 P 0.87646035366968 0.20209617735871 0.76483658930049 30.974 > 9 35 P 0.37646035366968 0.70209617735871 0.76483658930049 30.974 > 9 36 P 0.87646035366968 0.70209617735871 0.76483658930049 30.974 > 9 37 P 0.12353964633032 0.29790382264129 0.26483658930049 30.974 > 10 38 P 0.62353964633032 0.29790382264129 0.26483658930049 30.974 > 10 39 P 0.12353964633032 0.79790382264129 0.26483658930049 30.974 > 10 40 P 0.62353964633032 0.79790382264129 0.26483658930049 30.974 > 10 41 P 0.12353964633032 0.20209617735871 0.76483658930049 30.974 > 11 42 P 0.62353964633032 0.20209617735871 0.76483658930049 30.974 > 11 43 P 0.12353964633032 0.70209617735871 0.76483658930049 30.974 > 11 44 P 0.62353964633032 0.70209617735871 0.76483658930049 30.974 > 11 45 P 0.37646035366968 0.29790382264129 0.26483658930049 30.974 > 12 46 P 0.87646035366968 0.29790382264129 0.26483658930049 30.974 > 12 47 P 0.37646035366968 0.79790382264129 0.26483658930049 30.974 > 12 48 P 0.87646035366968 0.79790382264129 0.26483658930049 30.974 > 12 *49 P 0.25000000000000 0.30694050787953 0.72641879245389 30.974 > 13 50 P 0.75000000000000 0.30694050787953 0.72641879245389 30.974 > 13 51 P 0.25000000000000 0.80694050787953 0.72641879245389 30.974 > 13 52 P 0.75000000000000 0.80694050787953 0.72641879245389 30.974 > 13 53 P 0.25000000000000 0.19305949212047 0.22641879245389 30.974 > 14 54 P 0.75000000000000 0.19305949212047 0.22641879245389 30.974 > 14 55 P 0.25000000000000 0.69305949212047 0.22641879245389 30.974 > 14 56 P 0.75000000000000 0.69305949212047 0.22641879245389 30.974 > 14 *57 P 0.25000000000000 0.41819363095087 0.85688017755782 30.974 > 15 58 P 0.75000000000000 0.41819363095087 0.85688017755782 30.974 > 15 59 P 0.25000000000000 0.91819363095087 0.85688017755782 30.974 > 15 60 P 0.75000000000000 0.91819363095087 0.85688017755782 30.974 > 15 61 P 0.25000000000000 0.08180636904913 0.35688017755782 30.974 > 16 62 P 0.75000000000000 0.08180636904913 0.35688017755782 30.974 > 16 63 P 0.25000000000000 0.58180636904913 0.35688017755782 30.974 > 16 64 P 0.75000000000000 0.58180636904913 0.35688017755782 30.974 > 16 *65 P 0.25000000000000 0.32885486141140 0.00892465651559 30.974 > 17 66 P 0.75000000000000 0.32885486141140 0.00892465651559 30.974 > 17 67 P 0.25000000000000 0.82885486141140 0.00892465651559 30.974 > 17 68 P 0.75000000000000 0.82885486141140 0.00892465651559 30.974 > 17 69 P 0.25000000000000 0.17114513858860 0.50892465651559 30.974 > 18 70 P 0.75000000000000 0.17114513858860 0.50892465651559 30.974 > 18 71 P 0.25000000000000 0.67114513858860 0.50892465651559 30.974 > 18 72 P 0.75000000000000 0.67114513858860 0.50892465651559 30.974 > 18 *73 P 0.00000000000000 0.16655595573135 0.50992700198253 30.974 > 19 74 P 0.50000000000000 0.16655595573135 0.50992700198253 30.974 > 19 75 P 0.00000000000000 0.66655595573135 0.50992700198253 30.974 > 19 76 P 0.50000000000000 0.66655595573135 0.50992700198253 30.974 > 19 77 P 0.00000000000000 0.33344404426865 0.00992700198253 30.974 > 20 78 P 0.50000000000000 0.33344404426865 0.00992700198253 30.974 > 20 79 P 0.00000000000000 0.83344404426865 0.00992700198253 30.974 > 20 80 P 0.50000000000000 0.83344404426865 0.00992700198253 30.974 > 20 *81 Tl 0.00000000000000 0.00685888742669 0.33918245021776 204.383 > 21 82 Tl 0.50000000000000 0.00685888742669 0.33918245021776 204.383 > 21 83 Tl 0.00000000000000 0.50685888742670 0.33918245021776 204.383 > 21 84 Tl 0.50000000000000 0.50685888742670 0.33918245021776 204.383 > 21 85 Tl 0.00000000000000 0.49314111257331 0.83918245021776 204.383 > 22 86 Tl 0.50000000000000 0.49314111257331 0.83918245021776 204.383 > 22 87 Tl 0.00000000000000 0.99314111257330 0.83918245021776 204.383 > 22 88 Tl 0.50000000000000 0.99314111257330 0.83918245021776 204.383 > 22 *89 Tl 0.25000000000000 0.38785294748751 0.49760028403561 204.383 > 23 90 Tl 0.75000000000000 0.38785294748751 0.49760028403561 204.383 > 23 91 Tl 0.25000000000000 0.88785294748751 0.49760028403561 204.383 > 23 92 Tl 0.75000000000000 0.88785294748751 0.49760028403561 204.383 > 23 93 Tl 0.25000000000000 0.11214705251249 0.99760028403561 204.383 > 24 94 Tl 0.75000000000000 0.11214705251249 0.99760028403561 204.383 > 24 95 Tl 0.25000000000000 0.61214705251249 0.99760028403561 204.383 > 24 96 Tl 0.75000000000000 0.61214705251249 0.99760028403561 204.383 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.2033398 0.0000000 0.0000000 0.0000000 13.5296297 0.0000000 0.0000000 0.0000000 14.5337931 -------------------------- Born effective charges -------------------------- 1 P -2.0253868 0.0000000 0.0000000 0.0000000 -0.5331287 0.1165709 0.0000000 -0.2263933 -0.9906294 2 P -2.0253868 0.0000000 0.0000000 0.0000000 -0.5331287 -0.1165709 0.0000000 0.2263933 -0.9906294 3 P 0.4849981 0.0000000 0.0000000 0.0000000 -1.0084396 0.4350308 0.0000000 0.4299679 0.2294379 4 P 0.4849981 0.0000000 0.0000000 0.0000000 -1.0084396 -0.4350308 0.0000000 -0.4299679 0.2294379 5 P -0.5593324 0.1140901 0.0980020 0.1907664 -0.4343439 0.0516542 -0.0876652 -0.4055822 -0.6875423 6 P -0.5593324 0.1140901 -0.0980020 0.1907664 -0.4343439 -0.0516542 0.0876652 0.4055822 -0.6875423 7 P -0.5593324 -0.1140901 -0.0980020 -0.1907664 -0.4343439 0.0516542 0.0876652 -0.4055822 -0.6875423 8 P -0.5593324 -0.1140901 0.0980020 -0.1907664 -0.4343439 -0.0516542 -0.0876652 0.4055822 -0.6875423 9 P -0.6590976 -0.2449340 0.1158383 0.0010574 -0.4977452 -0.4768641 0.1358160 -0.0357639 -0.4572751 10 P -0.6590976 -0.2449340 -0.1158383 0.0010574 -0.4977452 0.4768641 -0.1358160 0.0357639 -0.4572751 11 P -0.6590976 0.2449340 -0.1158383 -0.0010574 -0.4977452 -0.4768641 -0.1358160 -0.0357639 -0.4572751 12 P -0.6590976 0.2449340 0.1158383 -0.0010574 -0.4977452 0.4768641 0.1358160 0.0357639 -0.4572751 13 P 0.2413088 0.0000000 0.0000000 0.0000000 -0.6748308 1.2357061 0.0000000 0.9964166 -0.1417327 14 P 0.2413088 0.0000000 0.0000000 0.0000000 -0.6748308 -1.2357061 0.0000000 -0.9964166 -0.1417327 15 P -1.6988676 0.0000000 0.0000000 0.0000000 -0.0698016 0.0558403 0.0000000 0.7283749 -1.5003892 16 P -1.6988676 0.0000000 0.0000000 0.0000000 -0.0698016 -0.0558403 0.0000000 -0.7283749 -1.5003892 17 P 0.5006858 0.0000000 0.0000000 0.0000000 -0.9738616 -0.4144559 0.0000000 -0.9433137 0.9124018 18 P 0.5006858 0.0000000 0.0000000 0.0000000 -0.9738616 0.4144559 0.0000000 0.9433137 0.9124018 19 P 0.2873585 0.0000000 0.0000000 0.0000000 -0.6995873 0.2830808 0.0000000 -0.5078685 0.0001198 20 P 0.2873585 0.0000000 0.0000000 0.0000000 -0.6995873 -0.2830808 0.0000000 0.5078685 0.0001198 21 Tl 2.4059516 0.0000000 0.0000000 0.0000000 3.4590884 0.1409272 0.0000000 0.1851349 1.5756386 22 Tl 2.4059516 0.0000000 0.0000000 0.0000000 3.4590884 -0.1409272 0.0000000 -0.1851349 1.5756386 23 Tl 2.2408117 0.0000000 0.0000000 0.0000000 2.3647396 -0.6151266 0.0000000 -0.4859993 2.2047883 24 Tl 2.2408117 0.0000000 0.0000000 0.0000000 2.3647396 0.6151266 0.0000000 0.4859993 2.2047883 ---------------------------------------------------------------------------- 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: 2800 Number of blocks in projector: 2800 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 704 Use submatrix version of eigh solver. (1) Block: 500 / 704 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 704 / 704 (1) 188 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 400 Use standard eigh solver. Tree of FC basis block matrices: - (2800, 2742), data: False |-- (400, 390), data: True |-- (400, 390), data: True |-- (400, 390), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (704, 684), data: False |-- (704, 16), data: (704, 36) @ (36, 16) |-- (204, 188), data: True |-- (500, 480), data: False |-- (500, 16), data: (500, 36) @ (36, 16) |-- (250, 230), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.525 Solver_block: 200 / 720 - Time: 0.450 Solver_block: 300 / 720 - Time: 0.449 Solver_block: 400 / 720 - Time: 0.450 Solver_block: 500 / 720 - Time: 0.448 Solver_block: 600 / 720 - Time: 0.447 Solver_block: 700 / 720 - Time: 0.449 Solver_block: 720 / 720 - Time: 0.142 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.476 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 2800 Number of blocks in projector: 2800 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 704 Use submatrix version of eigh solver. (1) Block: 500 / 704 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 704 / 704 (1) 188 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 400 Use standard eigh solver. Tree of FC basis block matrices: - (2800, 2742), data: False |-- (400, 390), data: True |-- (400, 390), data: True |-- (400, 390), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (704, 684), data: False |-- (704, 16), data: (704, 36) @ (36, 16) |-- (204, 188), data: True |-- (500, 480), data: False |-- (500, 16), data: (500, 36) @ (36, 16) |-- (250, 230), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:20:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:20:29]------------------------- Compiled with OpenMP support (max 48 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: Pmc2_1 (26) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.421497830000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.844531490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.971650479999999 Atomic positions (fractional): 1 P 0.00000000000000 0.35424279721062 0.03922254625576 30.974 2 P 0.00000000000000 0.64575720278938 0.53922254625576 30.974 3 P 0.00000000000000 0.38697494434001 0.21774115458300 30.974 4 P 0.00000000000000 0.61302505565999 0.71774115458300 30.974 5 P 0.74956185066384 0.20611700984169 0.61306486889853 30.974 6 P 0.25043814933616 0.79388299015831 0.11306486889853 30.974 7 P 0.25043814933616 0.20611700984169 0.61306486889853 30.974 8 P 0.74956185066384 0.79388299015831 0.11306486889853 30.974 9 P 0.75292070733936 0.40419235471741 0.76483658930049 30.974 10 P 0.24707929266064 0.59580764528259 0.26483658930049 30.974 11 P 0.24707929266064 0.40419235471741 0.76483658930049 30.974 12 P 0.75292070733936 0.59580764528259 0.26483658930049 30.974 13 P 0.50000000000000 0.61388101575905 0.72641879245389 30.974 14 P 0.50000000000000 0.38611898424095 0.22641879245389 30.974 15 P 0.50000000000000 0.83638726190174 0.85688017755782 30.974 16 P 0.50000000000000 0.16361273809826 0.35688017755782 30.974 17 P 0.50000000000000 0.65770972282280 0.00892465651559 30.974 18 P 0.50000000000000 0.34229027717720 0.50892465651559 30.974 19 P 0.00000000000000 0.33311191146270 0.50992700198253 30.974 20 P 0.00000000000000 0.66688808853730 0.00992700198253 30.974 21 Tl 0.00000000000000 0.01371777485339 0.33918245021776 204.383 22 Tl 0.00000000000000 0.98628222514661 0.83918245021776 204.383 23 Tl 0.50000000000000 0.77570589497501 0.49760028403561 204.383 24 Tl 0.50000000000000 0.22429410502499 0.99760028403561 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.842995660000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.689062980000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.971650479999999 Atomic positions (fractional): 1 P 0.00000000000000 0.17712139860531 0.03922254625576 30.974 > 1 2 P 0.50000000000000 0.17712139860531 0.03922254625576 30.974 > 1 3 P 0.00000000000000 0.67712139860531 0.03922254625576 30.974 > 1 4 P 0.50000000000000 0.67712139860531 0.03922254625576 30.974 > 1 5 P 0.00000000000000 0.32287860139469 0.53922254625576 30.974 > 5 6 P 0.50000000000000 0.32287860139469 0.53922254625576 30.974 > 5 7 P 0.00000000000000 0.82287860139469 0.53922254625576 30.974 > 5 8 P 0.50000000000000 0.82287860139469 0.53922254625576 30.974 > 5 9 P 0.00000000000000 0.19348747217001 0.21774115458300 30.974 > 9 10 P 0.50000000000000 0.19348747217001 0.21774115458300 30.974 > 9 11 P 0.00000000000000 0.69348747217001 0.21774115458300 30.974 > 9 12 P 0.50000000000000 0.69348747217001 0.21774115458300 30.974 > 9 13 P 0.00000000000000 0.30651252782999 0.71774115458300 30.974 > 13 14 P 0.50000000000000 0.30651252782999 0.71774115458300 30.974 > 13 15 P 0.00000000000000 0.80651252782999 0.71774115458300 30.974 > 13 16 P 0.50000000000000 0.80651252782999 0.71774115458300 30.974 > 13 17 P 0.37478092533192 0.10305850492084 0.61306486889853 30.974 > 17 18 P 0.87478092533192 0.10305850492084 0.61306486889853 30.974 > 17 19 P 0.37478092533192 0.60305850492084 0.61306486889853 30.974 > 17 20 P 0.87478092533192 0.60305850492084 0.61306486889853 30.974 > 17 21 P 0.12521907466808 0.39694149507916 0.11306486889853 30.974 > 21 22 P 0.62521907466808 0.39694149507916 0.11306486889853 30.974 > 21 23 P 0.12521907466808 0.89694149507916 0.11306486889853 30.974 > 21 24 P 0.62521907466808 0.89694149507916 0.11306486889853 30.974 > 21 25 P 0.12521907466808 0.10305850492084 0.61306486889853 30.974 > 25 26 P 0.62521907466808 0.10305850492084 0.61306486889853 30.974 > 25 27 P 0.12521907466808 0.60305850492084 0.61306486889853 30.974 > 25 28 P 0.62521907466808 0.60305850492084 0.61306486889853 30.974 > 25 29 P 0.37478092533192 0.39694149507916 0.11306486889853 30.974 > 29 30 P 0.87478092533192 0.39694149507916 0.11306486889853 30.974 > 29 31 P 0.37478092533192 0.89694149507916 0.11306486889853 30.974 > 29 32 P 0.87478092533192 0.89694149507916 0.11306486889853 30.974 > 29 33 P 0.37646035366968 0.20209617735871 0.76483658930049 30.974 > 33 34 P 0.87646035366968 0.20209617735871 0.76483658930049 30.974 > 33 35 P 0.37646035366968 0.70209617735871 0.76483658930049 30.974 > 33 36 P 0.87646035366968 0.70209617735871 0.76483658930049 30.974 > 33 37 P 0.12353964633032 0.29790382264129 0.26483658930049 30.974 > 37 38 P 0.62353964633032 0.29790382264129 0.26483658930049 30.974 > 37 39 P 0.12353964633032 0.79790382264129 0.26483658930049 30.974 > 37 40 P 0.62353964633032 0.79790382264129 0.26483658930049 30.974 > 37 41 P 0.12353964633032 0.20209617735871 0.76483658930049 30.974 > 41 42 P 0.62353964633032 0.20209617735871 0.76483658930049 30.974 > 41 43 P 0.12353964633032 0.70209617735871 0.76483658930049 30.974 > 41 44 P 0.62353964633032 0.70209617735871 0.76483658930049 30.974 > 41 45 P 0.37646035366968 0.29790382264129 0.26483658930049 30.974 > 45 46 P 0.87646035366968 0.29790382264129 0.26483658930049 30.974 > 45 47 P 0.37646035366968 0.79790382264129 0.26483658930049 30.974 > 45 48 P 0.87646035366968 0.79790382264129 0.26483658930049 30.974 > 45 49 P 0.25000000000000 0.30694050787953 0.72641879245389 30.974 > 49 50 P 0.75000000000000 0.30694050787953 0.72641879245389 30.974 > 49 51 P 0.25000000000000 0.80694050787953 0.72641879245389 30.974 > 49 52 P 0.75000000000000 0.80694050787953 0.72641879245389 30.974 > 49 53 P 0.25000000000000 0.19305949212047 0.22641879245389 30.974 > 53 54 P 0.75000000000000 0.19305949212047 0.22641879245389 30.974 > 53 55 P 0.25000000000000 0.69305949212047 0.22641879245389 30.974 > 53 56 P 0.75000000000000 0.69305949212047 0.22641879245389 30.974 > 53 57 P 0.25000000000000 0.41819363095087 0.85688017755782 30.974 > 57 58 P 0.75000000000000 0.41819363095087 0.85688017755782 30.974 > 57 59 P 0.25000000000000 0.91819363095087 0.85688017755782 30.974 > 57 60 P 0.75000000000000 0.91819363095087 0.85688017755782 30.974 > 57 61 P 0.25000000000000 0.08180636904913 0.35688017755782 30.974 > 61 62 P 0.75000000000000 0.08180636904913 0.35688017755782 30.974 > 61 63 P 0.25000000000000 0.58180636904913 0.35688017755782 30.974 > 61 64 P 0.75000000000000 0.58180636904913 0.35688017755782 30.974 > 61 65 P 0.25000000000000 0.32885486141140 0.00892465651559 30.974 > 65 66 P 0.75000000000000 0.32885486141140 0.00892465651559 30.974 > 65 67 P 0.25000000000000 0.82885486141140 0.00892465651559 30.974 > 65 68 P 0.75000000000000 0.82885486141140 0.00892465651559 30.974 > 65 69 P 0.25000000000000 0.17114513858860 0.50892465651559 30.974 > 69 70 P 0.75000000000000 0.17114513858860 0.50892465651559 30.974 > 69 71 P 0.25000000000000 0.67114513858860 0.50892465651559 30.974 > 69 72 P 0.75000000000000 0.67114513858860 0.50892465651559 30.974 > 69 73 P 0.00000000000000 0.16655595573135 0.50992700198253 30.974 > 73 74 P 0.50000000000000 0.16655595573135 0.50992700198253 30.974 > 73 75 P 0.00000000000000 0.66655595573135 0.50992700198253 30.974 > 73 76 P 0.50000000000000 0.66655595573135 0.50992700198253 30.974 > 73 77 P 0.00000000000000 0.33344404426865 0.00992700198253 30.974 > 77 78 P 0.50000000000000 0.33344404426865 0.00992700198253 30.974 > 77 79 P 0.00000000000000 0.83344404426865 0.00992700198253 30.974 > 77 80 P 0.50000000000000 0.83344404426865 0.00992700198253 30.974 > 77 81 Tl 0.00000000000000 0.00685888742669 0.33918245021776 204.383 > 81 82 Tl 0.50000000000000 0.00685888742669 0.33918245021776 204.383 > 81 83 Tl 0.00000000000000 0.50685888742670 0.33918245021776 204.383 > 81 84 Tl 0.50000000000000 0.50685888742670 0.33918245021776 204.383 > 81 85 Tl 0.00000000000000 0.49314111257331 0.83918245021776 204.383 > 85 86 Tl 0.50000000000000 0.49314111257331 0.83918245021776 204.383 > 85 87 Tl 0.00000000000000 0.99314111257330 0.83918245021776 204.383 > 85 88 Tl 0.50000000000000 0.99314111257330 0.83918245021776 204.383 > 85 89 Tl 0.25000000000000 0.38785294748751 0.49760028403561 204.383 > 89 90 Tl 0.75000000000000 0.38785294748751 0.49760028403561 204.383 > 89 91 Tl 0.25000000000000 0.88785294748751 0.49760028403561 204.383 > 89 92 Tl 0.75000000000000 0.88785294748751 0.49760028403561 204.383 > 89 93 Tl 0.25000000000000 0.11214705251249 0.99760028403561 204.383 > 93 94 Tl 0.75000000000000 0.11214705251249 0.99760028403561 204.383 > 93 95 Tl 0.25000000000000 0.61214705251249 0.99760028403561 204.383 > 93 96 Tl 0.75000000000000 0.61214705251249 0.99760028403561 204.383 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.2033398 0.0000000 0.0000000 0.0000000 13.5296297 0.0000000 0.0000000 0.0000000 14.5337931 -------------------------- Born effective charges -------------------------- 1 P -2.0253868 0.0000000 0.0000000 0.0000000 -0.5331287 0.1165709 0.0000000 -0.2263933 -0.9906294 2 P -2.0253868 0.0000000 0.0000000 0.0000000 -0.5331287 -0.1165709 0.0000000 0.2263933 -0.9906294 3 P 0.4849981 0.0000000 0.0000000 0.0000000 -1.0084396 0.4350308 0.0000000 0.4299679 0.2294379 4 P 0.4849981 0.0000000 0.0000000 0.0000000 -1.0084396 -0.4350308 0.0000000 -0.4299679 0.2294379 5 P -0.5593324 0.1140901 0.0980020 0.1907664 -0.4343439 0.0516542 -0.0876652 -0.4055822 -0.6875423 6 P -0.5593324 0.1140901 -0.0980020 0.1907664 -0.4343439 -0.0516542 0.0876652 0.4055822 -0.6875423 7 P -0.5593324 -0.1140901 -0.0980020 -0.1907664 -0.4343439 0.0516542 0.0876652 -0.4055822 -0.6875423 8 P -0.5593324 -0.1140901 0.0980020 -0.1907664 -0.4343439 -0.0516542 -0.0876652 0.4055822 -0.6875423 9 P -0.6590976 -0.2449340 0.1158383 0.0010574 -0.4977452 -0.4768641 0.1358160 -0.0357639 -0.4572751 10 P -0.6590976 -0.2449340 -0.1158383 0.0010574 -0.4977452 0.4768641 -0.1358160 0.0357639 -0.4572751 11 P -0.6590976 0.2449340 -0.1158383 -0.0010574 -0.4977452 -0.4768641 -0.1358160 -0.0357639 -0.4572751 12 P -0.6590976 0.2449340 0.1158383 -0.0010574 -0.4977452 0.4768641 0.1358160 0.0357639 -0.4572751 13 P 0.2413088 0.0000000 0.0000000 0.0000000 -0.6748308 1.2357061 0.0000000 0.9964166 -0.1417327 14 P 0.2413088 0.0000000 0.0000000 0.0000000 -0.6748308 -1.2357061 0.0000000 -0.9964166 -0.1417327 15 P -1.6988676 0.0000000 0.0000000 0.0000000 -0.0698016 0.0558403 0.0000000 0.7283749 -1.5003892 16 P -1.6988676 0.0000000 0.0000000 0.0000000 -0.0698016 -0.0558403 0.0000000 -0.7283749 -1.5003892 17 P 0.5006858 0.0000000 0.0000000 0.0000000 -0.9738616 -0.4144559 0.0000000 -0.9433137 0.9124018 18 P 0.5006858 0.0000000 0.0000000 0.0000000 -0.9738616 0.4144559 0.0000000 0.9433137 0.9124018 19 P 0.2873585 0.0000000 0.0000000 0.0000000 -0.6995873 0.2830808 0.0000000 -0.5078685 0.0001198 20 P 0.2873585 0.0000000 0.0000000 0.0000000 -0.6995873 -0.2830808 0.0000000 0.5078685 0.0001198 21 Tl 2.4059516 0.0000000 0.0000000 0.0000000 3.4590884 0.1409272 0.0000000 0.1851349 1.5756386 22 Tl 2.4059516 0.0000000 0.0000000 0.0000000 3.4590884 -0.1409272 0.0000000 -0.1851349 1.5756386 23 Tl 2.2408117 0.0000000 0.0000000 0.0000000 2.3647396 -0.6151266 0.0000000 -0.4859993 2.2047883 24 Tl 2.2408117 0.0000000 0.0000000 0.0000000 2.3647396 0.6151266 0.0000000 0.4859993 2.2047883 ---------------------------------------------------------------------------- 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[ 9, 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[ 17, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 89, 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: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (zy) -0.00000003 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:20:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:20:51]------------------------- Compiled with OpenMP support (max 48 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: Pmc2_1 (26) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.421497830000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.844531490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.971650479999999 Atomic positions (fractional): 1 P 0.00000000000000 0.35424279721062 0.03922254625576 30.974 2 P 0.00000000000000 0.64575720278938 0.53922254625576 30.974 3 P 0.00000000000000 0.38697494434001 0.21774115458300 30.974 4 P 0.00000000000000 0.61302505565999 0.71774115458300 30.974 5 P 0.74956185066384 0.20611700984169 0.61306486889853 30.974 6 P 0.25043814933616 0.79388299015831 0.11306486889853 30.974 7 P 0.25043814933616 0.20611700984169 0.61306486889853 30.974 8 P 0.74956185066384 0.79388299015831 0.11306486889853 30.974 9 P 0.75292070733936 0.40419235471741 0.76483658930049 30.974 10 P 0.24707929266064 0.59580764528259 0.26483658930049 30.974 11 P 0.24707929266064 0.40419235471741 0.76483658930049 30.974 12 P 0.75292070733936 0.59580764528259 0.26483658930049 30.974 13 P 0.50000000000000 0.61388101575905 0.72641879245389 30.974 14 P 0.50000000000000 0.38611898424095 0.22641879245389 30.974 15 P 0.50000000000000 0.83638726190174 0.85688017755782 30.974 16 P 0.50000000000000 0.16361273809826 0.35688017755782 30.974 17 P 0.50000000000000 0.65770972282280 0.00892465651559 30.974 18 P 0.50000000000000 0.34229027717720 0.50892465651559 30.974 19 P 0.00000000000000 0.33311191146270 0.50992700198253 30.974 20 P 0.00000000000000 0.66688808853730 0.00992700198253 30.974 21 Tl 0.00000000000000 0.01371777485339 0.33918245021776 204.383 22 Tl 0.00000000000000 0.98628222514661 0.83918245021776 204.383 23 Tl 0.50000000000000 0.77570589497501 0.49760028403561 204.383 24 Tl 0.50000000000000 0.22429410502499 0.99760028403561 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.842995660000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.689062980000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.971650479999999 Atomic positions (fractional): 1 P 0.00000000000000 0.17712139860531 0.03922254625576 30.974 > 1 2 P 0.50000000000000 0.17712139860531 0.03922254625576 30.974 > 1 3 P 0.00000000000000 0.67712139860531 0.03922254625576 30.974 > 1 4 P 0.50000000000000 0.67712139860531 0.03922254625576 30.974 > 1 5 P 0.00000000000000 0.32287860139469 0.53922254625576 30.974 > 5 6 P 0.50000000000000 0.32287860139469 0.53922254625576 30.974 > 5 7 P 0.00000000000000 0.82287860139469 0.53922254625576 30.974 > 5 8 P 0.50000000000000 0.82287860139469 0.53922254625576 30.974 > 5 9 P 0.00000000000000 0.19348747217001 0.21774115458300 30.974 > 9 10 P 0.50000000000000 0.19348747217001 0.21774115458300 30.974 > 9 11 P 0.00000000000000 0.69348747217001 0.21774115458300 30.974 > 9 12 P 0.50000000000000 0.69348747217001 0.21774115458300 30.974 > 9 13 P 0.00000000000000 0.30651252782999 0.71774115458300 30.974 > 13 14 P 0.50000000000000 0.30651252782999 0.71774115458300 30.974 > 13 15 P 0.00000000000000 0.80651252782999 0.71774115458300 30.974 > 13 16 P 0.50000000000000 0.80651252782999 0.71774115458300 30.974 > 13 17 P 0.37478092533192 0.10305850492084 0.61306486889853 30.974 > 17 18 P 0.87478092533192 0.10305850492084 0.61306486889853 30.974 > 17 19 P 0.37478092533192 0.60305850492084 0.61306486889853 30.974 > 17 20 P 0.87478092533192 0.60305850492084 0.61306486889853 30.974 > 17 21 P 0.12521907466808 0.39694149507916 0.11306486889853 30.974 > 21 22 P 0.62521907466808 0.39694149507916 0.11306486889853 30.974 > 21 23 P 0.12521907466808 0.89694149507916 0.11306486889853 30.974 > 21 24 P 0.62521907466808 0.89694149507916 0.11306486889853 30.974 > 21 25 P 0.12521907466808 0.10305850492084 0.61306486889853 30.974 > 25 26 P 0.62521907466808 0.10305850492084 0.61306486889853 30.974 > 25 27 P 0.12521907466808 0.60305850492084 0.61306486889853 30.974 > 25 28 P 0.62521907466808 0.60305850492084 0.61306486889853 30.974 > 25 29 P 0.37478092533192 0.39694149507916 0.11306486889853 30.974 > 29 30 P 0.87478092533192 0.39694149507916 0.11306486889853 30.974 > 29 31 P 0.37478092533192 0.89694149507916 0.11306486889853 30.974 > 29 32 P 0.87478092533192 0.89694149507916 0.11306486889853 30.974 > 29 33 P 0.37646035366968 0.20209617735871 0.76483658930049 30.974 > 33 34 P 0.87646035366968 0.20209617735871 0.76483658930049 30.974 > 33 35 P 0.37646035366968 0.70209617735871 0.76483658930049 30.974 > 33 36 P 0.87646035366968 0.70209617735871 0.76483658930049 30.974 > 33 37 P 0.12353964633032 0.29790382264129 0.26483658930049 30.974 > 37 38 P 0.62353964633032 0.29790382264129 0.26483658930049 30.974 > 37 39 P 0.12353964633032 0.79790382264129 0.26483658930049 30.974 > 37 40 P 0.62353964633032 0.79790382264129 0.26483658930049 30.974 > 37 41 P 0.12353964633032 0.20209617735871 0.76483658930049 30.974 > 41 42 P 0.62353964633032 0.20209617735871 0.76483658930049 30.974 > 41 43 P 0.12353964633032 0.70209617735871 0.76483658930049 30.974 > 41 44 P 0.62353964633032 0.70209617735871 0.76483658930049 30.974 > 41 45 P 0.37646035366968 0.29790382264129 0.26483658930049 30.974 > 45 46 P 0.87646035366968 0.29790382264129 0.26483658930049 30.974 > 45 47 P 0.37646035366968 0.79790382264129 0.26483658930049 30.974 > 45 48 P 0.87646035366968 0.79790382264129 0.26483658930049 30.974 > 45 49 P 0.25000000000000 0.30694050787953 0.72641879245389 30.974 > 49 50 P 0.75000000000000 0.30694050787953 0.72641879245389 30.974 > 49 51 P 0.25000000000000 0.80694050787953 0.72641879245389 30.974 > 49 52 P 0.75000000000000 0.80694050787953 0.72641879245389 30.974 > 49 53 P 0.25000000000000 0.19305949212047 0.22641879245389 30.974 > 53 54 P 0.75000000000000 0.19305949212047 0.22641879245389 30.974 > 53 55 P 0.25000000000000 0.69305949212047 0.22641879245389 30.974 > 53 56 P 0.75000000000000 0.69305949212047 0.22641879245389 30.974 > 53 57 P 0.25000000000000 0.41819363095087 0.85688017755782 30.974 > 57 58 P 0.75000000000000 0.41819363095087 0.85688017755782 30.974 > 57 59 P 0.25000000000000 0.91819363095087 0.85688017755782 30.974 > 57 60 P 0.75000000000000 0.91819363095087 0.85688017755782 30.974 > 57 61 P 0.25000000000000 0.08180636904913 0.35688017755782 30.974 > 61 62 P 0.75000000000000 0.08180636904913 0.35688017755782 30.974 > 61 63 P 0.25000000000000 0.58180636904913 0.35688017755782 30.974 > 61 64 P 0.75000000000000 0.58180636904913 0.35688017755782 30.974 > 61 65 P 0.25000000000000 0.32885486141140 0.00892465651559 30.974 > 65 66 P 0.75000000000000 0.32885486141140 0.00892465651559 30.974 > 65 67 P 0.25000000000000 0.82885486141140 0.00892465651559 30.974 > 65 68 P 0.75000000000000 0.82885486141140 0.00892465651559 30.974 > 65 69 P 0.25000000000000 0.17114513858860 0.50892465651559 30.974 > 69 70 P 0.75000000000000 0.17114513858860 0.50892465651559 30.974 > 69 71 P 0.25000000000000 0.67114513858860 0.50892465651559 30.974 > 69 72 P 0.75000000000000 0.67114513858860 0.50892465651559 30.974 > 69 73 P 0.00000000000000 0.16655595573135 0.50992700198253 30.974 > 73 74 P 0.50000000000000 0.16655595573135 0.50992700198253 30.974 > 73 75 P 0.00000000000000 0.66655595573135 0.50992700198253 30.974 > 73 76 P 0.50000000000000 0.66655595573135 0.50992700198253 30.974 > 73 77 P 0.00000000000000 0.33344404426865 0.00992700198253 30.974 > 77 78 P 0.50000000000000 0.33344404426865 0.00992700198253 30.974 > 77 79 P 0.00000000000000 0.83344404426865 0.00992700198253 30.974 > 77 80 P 0.50000000000000 0.83344404426865 0.00992700198253 30.974 > 77 81 Tl 0.00000000000000 0.00685888742669 0.33918245021776 204.383 > 81 82 Tl 0.50000000000000 0.00685888742669 0.33918245021776 204.383 > 81 83 Tl 0.00000000000000 0.50685888742670 0.33918245021776 204.383 > 81 84 Tl 0.50000000000000 0.50685888742670 0.33918245021776 204.383 > 81 85 Tl 0.00000000000000 0.49314111257331 0.83918245021776 204.383 > 85 86 Tl 0.50000000000000 0.49314111257331 0.83918245021776 204.383 > 85 87 Tl 0.00000000000000 0.99314111257330 0.83918245021776 204.383 > 85 88 Tl 0.50000000000000 0.99314111257330 0.83918245021776 204.383 > 85 89 Tl 0.25000000000000 0.38785294748751 0.49760028403561 204.383 > 89 90 Tl 0.75000000000000 0.38785294748751 0.49760028403561 204.383 > 89 91 Tl 0.25000000000000 0.88785294748751 0.49760028403561 204.383 > 89 92 Tl 0.75000000000000 0.88785294748751 0.49760028403561 204.383 > 89 93 Tl 0.25000000000000 0.11214705251249 0.99760028403561 204.383 > 93 94 Tl 0.75000000000000 0.11214705251249 0.99760028403561 204.383 > 93 95 Tl 0.25000000000000 0.61214705251249 0.99760028403561 204.383 > 93 96 Tl 0.75000000000000 0.61214705251249 0.99760028403561 204.383 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.2033398 0.0000000 0.0000000 0.0000000 13.5296297 0.0000000 0.0000000 0.0000000 14.5337931 -------------------------- Born effective charges -------------------------- 1 P -2.0253868 0.0000000 0.0000000 0.0000000 -0.5331287 0.1165709 0.0000000 -0.2263933 -0.9906294 2 P -2.0253868 0.0000000 0.0000000 0.0000000 -0.5331287 -0.1165709 0.0000000 0.2263933 -0.9906294 3 P 0.4849981 0.0000000 0.0000000 0.0000000 -1.0084396 0.4350308 0.0000000 0.4299679 0.2294379 4 P 0.4849981 0.0000000 0.0000000 0.0000000 -1.0084396 -0.4350308 0.0000000 -0.4299679 0.2294379 5 P -0.5593324 0.1140901 0.0980020 0.1907664 -0.4343439 0.0516542 -0.0876652 -0.4055822 -0.6875423 6 P -0.5593324 0.1140901 -0.0980020 0.1907664 -0.4343439 -0.0516542 0.0876652 0.4055822 -0.6875423 7 P -0.5593324 -0.1140901 -0.0980020 -0.1907664 -0.4343439 0.0516542 0.0876652 -0.4055822 -0.6875423 8 P -0.5593324 -0.1140901 0.0980020 -0.1907664 -0.4343439 -0.0516542 -0.0876652 0.4055822 -0.6875423 9 P -0.6590976 -0.2449340 0.1158383 0.0010574 -0.4977452 -0.4768641 0.1358160 -0.0357639 -0.4572751 10 P -0.6590976 -0.2449340 -0.1158383 0.0010574 -0.4977452 0.4768641 -0.1358160 0.0357639 -0.4572751 11 P -0.6590976 0.2449340 -0.1158383 -0.0010574 -0.4977452 -0.4768641 -0.1358160 -0.0357639 -0.4572751 12 P -0.6590976 0.2449340 0.1158383 -0.0010574 -0.4977452 0.4768641 0.1358160 0.0357639 -0.4572751 13 P 0.2413088 0.0000000 0.0000000 0.0000000 -0.6748308 1.2357061 0.0000000 0.9964166 -0.1417327 14 P 0.2413088 0.0000000 0.0000000 0.0000000 -0.6748308 -1.2357061 0.0000000 -0.9964166 -0.1417327 15 P -1.6988676 0.0000000 0.0000000 0.0000000 -0.0698016 0.0558403 0.0000000 0.7283749 -1.5003892 16 P -1.6988676 0.0000000 0.0000000 0.0000000 -0.0698016 -0.0558403 0.0000000 -0.7283749 -1.5003892 17 P 0.5006858 0.0000000 0.0000000 0.0000000 -0.9738616 -0.4144559 0.0000000 -0.9433137 0.9124018 18 P 0.5006858 0.0000000 0.0000000 0.0000000 -0.9738616 0.4144559 0.0000000 0.9433137 0.9124018 19 P 0.2873585 0.0000000 0.0000000 0.0000000 -0.6995873 0.2830808 0.0000000 -0.5078685 0.0001198 20 P 0.2873585 0.0000000 0.0000000 0.0000000 -0.6995873 -0.2830808 0.0000000 0.5078685 0.0001198 21 Tl 2.4059516 0.0000000 0.0000000 0.0000000 3.4590884 0.1409272 0.0000000 0.1851349 1.5756386 22 Tl 2.4059516 0.0000000 0.0000000 0.0000000 3.4590884 -0.1409272 0.0000000 -0.1851349 1.5756386 23 Tl 2.2408117 0.0000000 0.0000000 0.0000000 2.3647396 -0.6151266 0.0000000 -0.4859993 2.2047883 24 Tl 2.2408117 0.0000000 0.0000000 0.0000000 2.3647396 0.6151266 0.0000000 0.4859993 2.2047883 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 7 4 ] 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: 0.51, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.256 ( 0.000 0.000 -0.000) 0.000 0.521 ( 0.000 0.000 -0.000) 0.000 0.747 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 -0.000) 0.000 1.031 ( 0.000 0.000 -0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 -0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 -0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 -0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 -0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.047 ( 0.000 0.000 0.000) 0.000 5.268 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 6.453 ( 0.000 0.000 -0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 -0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 8.286 ( 0.000 0.000 0.000) 0.000 8.324 ( 0.000 0.000 -0.000) 0.000 8.426 ( 0.000 0.000 -0.000) 0.000 8.704 ( 0.000 0.000 0.000) 0.000 10.764 ( 0.000 0.000 0.000) 0.000 10.789 ( 0.000 0.000 -0.000) 0.000 10.806 ( 0.000 0.000 0.000) 0.000 10.873 ( 0.000 0.000 0.000) 0.000 11.643 ( 0.000 0.000 0.000) 0.000 11.701 ( 0.000 0.000 0.000) 0.000 11.843 ( 0.000 0.000 0.000) 0.000 11.997 ( 0.000 0.000 0.000) 0.000 12.086 ( 0.000 0.000 -0.000) 0.000 12.087 ( 0.000 0.000 0.000) 0.000 12.121 ( 0.000 0.000 0.000) 0.000 12.205 ( 0.000 0.000 0.000) 0.000 12.282 ( 0.000 0.000 -0.000) 0.000 12.339 ( 0.000 0.000 -0.000) 0.000 12.613 ( 0.000 0.000 0.000) 0.000 12.619 ( 0.000 0.000 0.000) 0.000 12.627 ( 0.000 0.000 0.000) 0.000 12.829 ( 0.000 0.000 0.000) 0.000 13.092 ( 0.000 0.000 0.000) 0.000 13.165 ( 0.000 0.000 0.000) 0.000 13.168 ( 0.000 0.000 0.000) 0.000 13.237 ( 0.000 0.000 0.000) 0.000 13.519 ( 0.000 0.000 0.000) 0.000 13.746 ( 0.000 0.000 0.000) 0.000 13.896 ( 0.000 0.000 -0.000) 0.000 13.968 ( 0.000 0.000 -0.000) 0.000 14.248 ( 0.000 0.000 -0.000) 0.000 14.460 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 13.334 0.000 0.000) 13.334 0.353 ( 18.190 0.000 0.000) 18.190 0.392 ( 10.262 0.000 0.000) 10.262 0.650 ( 8.896 0.000 0.000) 8.896 0.776 ( 2.122 0.000 0.000) 2.122 0.782 ( 7.895 0.000 0.000) 7.895 1.041 ( 1.020 0.000 0.000) 1.020 1.191 ( -0.415 0.000 0.000) 0.415 1.258 ( -0.015 0.000 0.000) 0.015 1.353 ( -0.231 0.000 0.000) 0.231 1.462 ( 0.227 0.000 0.000) 0.227 1.647 ( -1.587 0.000 0.000) 1.587 1.793 ( 53.074 0.000 0.000) 53.074 2.003 ( 0.696 0.000 0.000) 0.696 2.039 ( 1.168 0.000 0.000) 1.168 2.156 ( 40.253 0.000 0.000) 40.253 2.443 ( -0.636 0.000 0.000) 0.636 2.608 ( -1.344 0.000 0.000) 1.344 2.781 ( -2.310 0.000 0.000) 2.310 2.937 ( -2.646 0.000 0.000) 2.646 3.247 ( 2.177 0.000 0.000) 2.177 3.288 ( 15.214 0.000 0.000) 15.214 3.421 ( 9.349 0.000 0.000) 9.349 3.536 ( 29.979 0.000 0.000) 29.979 3.637 ( -3.289 0.000 0.000) 3.289 4.057 ( 1.607 0.000 0.000) 1.607 4.239 ( -1.469 0.000 0.000) 1.469 4.248 ( 12.405 0.000 0.000) 12.405 4.802 ( 4.049 0.000 0.000) 4.049 4.899 ( -6.794 0.000 0.000) 6.794 5.099 ( 0.414 0.000 0.000) 0.414 5.274 ( 0.829 0.000 0.000) 0.829 5.440 ( 7.590 0.000 0.000) 7.590 5.672 ( 6.721 0.000 0.000) 6.721 6.433 ( -4.176 0.000 0.000) 4.176 6.555 ( 5.441 0.000 0.000) 5.441 6.570 ( 3.663 0.000 0.000) 3.663 6.812 ( -1.902 0.000 0.000) 1.902 7.173 ( 5.466 0.000 0.000) 5.466 7.222 ( 4.878 0.000 0.000) 4.878 8.259 ( -2.751 0.000 0.000) 2.751 8.299 ( -2.484 0.000 0.000) 2.484 8.408 ( -1.749 0.000 0.000) 1.749 8.677 ( -2.674 0.000 0.000) 2.674 10.751 ( -1.338 0.000 0.000) 1.338 10.776 ( -1.179 0.000 0.000) 1.179 10.807 ( -0.102 0.000 0.000) 0.102 10.872 ( -0.165 0.000 0.000) 0.165 11.598 ( -4.357 0.000 0.000) 4.357 11.655 ( -4.556 0.000 0.000) 4.556 11.789 ( -5.239 0.000 0.000) 5.239 11.912 ( -7.168 0.000 0.000) 7.168 12.054 ( -3.630 0.000 0.000) 3.630 12.090 ( -0.871 0.000 0.000) 0.871 12.144 ( 0.373 0.000 0.000) 0.373 12.194 ( -1.041 0.000 0.000) 1.041 12.275 ( -1.774 0.000 0.000) 1.774 12.311 ( -2.562 0.000 0.000) 2.562 12.598 ( -1.423 0.000 0.000) 1.423 12.606 ( -2.082 0.000 0.000) 2.082 12.613 ( -0.703 0.000 0.000) 0.703 12.814 ( -1.528 0.000 0.000) 1.528 13.065 ( -2.553 0.000 0.000) 2.553 13.114 ( -5.293 0.000 0.000) 5.293 13.149 ( -2.292 0.000 0.000) 2.292 13.219 ( -1.863 0.000 0.000) 1.863 13.500 ( -1.965 0.000 0.000) 1.965 13.723 ( -2.407 0.000 0.000) 2.407 13.805 ( -8.776 0.000 0.000) 8.776 13.880 ( -8.402 0.000 0.000) 8.402 14.166 ( -7.765 0.000 0.000) 7.765 14.364 ( -9.276 0.000 0.000) 9.276 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 11.380 0.000 0.000) 11.380 0.617 ( 12.932 0.000 0.000) 12.932 0.682 ( 14.004 0.000 0.000) 14.004 0.735 ( 4.059 0.000 0.000) 4.059 0.817 ( 1.994 0.000 0.000) 1.994 0.892 ( 3.712 0.000 0.000) 3.712 1.067 ( 1.445 0.000 0.000) 1.445 1.185 ( -0.107 0.000 0.000) 0.107 1.271 ( 1.759 0.000 0.000) 1.759 1.351 ( -0.044 0.000 0.000) 0.044 1.463 ( 0.124 0.000 0.000) 0.124 1.606 ( -2.399 0.000 0.000) 2.399 1.958 ( -2.419 0.000 0.000) 2.419 2.069 ( 1.657 0.000 0.000) 1.657 2.451 ( 2.641 0.000 0.000) 2.641 2.562 ( -1.842 0.000 0.000) 1.842 2.734 ( -2.447 0.000 0.000) 2.447 2.871 ( 45.347 0.000 0.000) 45.347 2.887 ( 4.235 0.000 0.000) 4.235 2.967 ( 20.340 0.000 0.000) 20.340 3.264 ( -1.038 0.000 0.000) 1.038 3.295 ( 1.339 0.000 0.000) 1.339 3.564 ( 7.285 0.000 0.000) 7.285 3.680 ( -0.676 0.000 0.000) 0.676 4.121 ( 2.158 0.000 0.000) 2.158 4.308 ( 40.482 0.000 0.000) 40.482 4.474 ( 32.038 0.000 0.000) 32.038 4.571 ( 20.356 0.000 0.000) 20.356 4.795 ( -3.035 0.000 0.000) 3.035 4.879 ( 2.873 0.000 0.000) 2.873 5.103 ( 1.519 0.000 0.000) 1.519 5.341 ( 7.568 0.000 0.000) 7.568 5.597 ( 7.564 0.000 0.000) 7.564 5.832 ( 8.260 0.000 0.000) 8.260 6.347 ( -3.969 0.000 0.000) 3.969 6.642 ( 2.651 0.000 0.000) 2.651 6.670 ( 5.028 0.000 0.000) 5.028 6.777 ( -1.759 0.000 0.000) 1.759 7.295 ( 6.430 0.000 0.000) 6.430 7.335 ( 6.322 0.000 0.000) 6.322 8.182 ( -5.138 0.000 0.000) 5.138 8.229 ( -4.625 0.000 0.000) 4.625 8.363 ( -2.755 0.000 0.000) 2.755 8.607 ( -4.242 0.000 0.000) 4.242 10.717 ( -1.961 0.000 0.000) 1.961 10.750 ( -1.454 0.000 0.000) 1.454 10.800 ( -0.541 0.000 0.000) 0.541 10.867 ( -0.313 0.000 0.000) 0.313 11.495 ( -5.435 0.000 0.000) 5.435 11.539 ( -6.662 0.000 0.000) 6.662 11.662 ( -6.872 0.000 0.000) 6.872 11.762 ( -7.130 0.000 0.000) 7.130 11.970 ( -5.115 0.000 0.000) 5.115 12.043 ( -3.703 0.000 0.000) 3.703 12.129 ( -1.779 0.000 0.000) 1.779 12.162 ( -2.489 0.000 0.000) 2.489 12.239 ( -1.602 0.000 0.000) 1.602 12.255 ( -2.787 0.000 0.000) 2.787 12.549 ( -3.795 0.000 0.000) 3.795 12.559 ( -2.979 0.000 0.000) 2.979 12.603 ( -0.050 0.000 0.000) 0.050 12.771 ( -2.917 0.000 0.000) 2.917 12.960 ( -9.947 0.000 0.000) 9.947 12.992 ( -5.311 0.000 0.000) 5.311 13.077 ( -4.303 0.000 0.000) 4.303 13.157 ( -4.997 0.000 0.000) 4.997 13.444 ( -4.038 0.000 0.000) 4.038 13.599 ( -10.649 0.000 0.000) 10.649 13.651 ( -4.997 0.000 0.000) 4.997 13.681 ( -10.585 0.000 0.000) 10.585 13.994 ( -8.335 0.000 0.000) 8.335 14.141 ( -12.104 0.000 0.000) 12.104 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 5.646 0.000 0.000) 5.646 0.775 ( 1.967 0.000 0.000) 1.967 0.823 ( 2.652 0.000 0.000) 2.652 0.902 ( 11.124 0.000 0.000) 11.124 0.918 ( 7.106 0.000 0.000) 7.106 0.947 ( 2.632 0.000 0.000) 2.632 1.088 ( 0.569 0.000 0.000) 0.569 1.177 ( -1.403 0.000 0.000) 1.403 1.330 ( 3.810 0.000 0.000) 3.810 1.351 ( 0.019 0.000 0.000) 0.019 1.469 ( 0.519 0.000 0.000) 0.519 1.564 ( -1.623 0.000 0.000) 1.623 1.921 ( -1.345 0.000 0.000) 1.345 2.088 ( 0.312 0.000 0.000) 0.312 2.523 ( -1.688 0.000 0.000) 1.688 2.548 ( 6.672 0.000 0.000) 6.672 2.692 ( -1.832 0.000 0.000) 1.832 2.911 ( 1.836 0.000 0.000) 1.836 3.050 ( -5.231 0.000 0.000) 5.231 3.059 ( -3.951 0.000 0.000) 3.951 3.184 ( -5.679 0.000 0.000) 5.679 3.496 ( -9.935 0.000 0.000) 9.935 3.823 ( 25.097 0.000 0.000) 25.097 3.907 ( 16.316 0.000 0.000) 16.316 4.177 ( 5.296 0.000 0.000) 5.296 4.695 ( -2.032 0.000 0.000) 2.032 4.849 ( -0.667 0.000 0.000) 0.667 4.926 ( 14.301 0.000 0.000) 14.301 5.078 ( 25.650 0.000 0.000) 25.650 5.227 ( 34.208 0.000 0.000) 34.208 5.271 ( 18.407 0.000 0.000) 18.407 5.572 ( 14.298 0.000 0.000) 14.298 5.717 ( 5.023 0.000 0.000) 5.023 5.928 ( -0.007 0.000 0.000) 0.007 6.291 ( -1.751 0.000 0.000) 1.751 6.630 ( -4.822 0.000 0.000) 4.822 6.709 ( -1.383 0.000 0.000) 1.383 6.740 ( -1.666 0.000 0.000) 1.666 7.407 ( 4.757 0.000 0.000) 4.757 7.457 ( 5.932 0.000 0.000) 5.932 8.067 ( -6.098 0.000 0.000) 6.098 8.127 ( -5.305 0.000 0.000) 5.305 8.309 ( -2.429 0.000 0.000) 2.429 8.527 ( -3.422 0.000 0.000) 3.422 10.681 ( -1.500 0.000 0.000) 1.500 10.724 ( -1.061 0.000 0.000) 1.061 10.789 ( -0.535 0.000 0.000) 0.535 10.861 ( -0.300 0.000 0.000) 0.300 11.408 ( -3.366 0.000 0.000) 3.366 11.423 ( -4.611 0.000 0.000) 4.611 11.578 ( -0.216 0.000 0.000) 0.216 11.686 ( 0.301 0.000 0.000) 0.301 11.847 ( -7.607 0.000 0.000) 7.607 11.946 ( -6.657 0.000 0.000) 6.657 12.086 ( -2.216 0.000 0.000) 2.216 12.098 ( -3.349 0.000 0.000) 3.349 12.227 ( 0.707 0.000 0.000) 0.707 12.227 ( 0.515 0.000 0.000) 0.515 12.441 ( -7.685 0.000 0.000) 7.685 12.450 ( -8.424 0.000 0.000) 8.424 12.620 ( 1.611 0.000 0.000) 1.611 12.703 ( -3.387 0.000 0.000) 3.387 12.799 ( -4.128 0.000 0.000) 4.128 12.886 ( -3.886 0.000 0.000) 3.886 13.013 ( -9.301 0.000 0.000) 9.301 13.014 ( -2.188 0.000 0.000) 2.188 13.317 ( -7.677 0.000 0.000) 7.677 13.468 ( -2.816 0.000 0.000) 2.816 13.515 ( -5.371 0.000 0.000) 5.371 13.556 ( -4.193 0.000 0.000) 4.193 13.877 ( -3.649 0.000 0.000) 3.649 13.946 ( -7.023 0.000 0.000) 7.023 ======================= Grid point 4 (5/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 0.000 0.000) 0.000 0.795 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.109 ( -0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.644 ( -0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.462 ( -0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.754 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 5.818 ( -0.000 0.000 0.000) 0.000 6.274 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.721 ( 0.000 0.000 0.000) 0.000 7.460 ( 0.000 0.000 0.000) 0.000 7.529 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.283 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 10.666 ( 0.000 0.000 0.000) 0.000 10.713 ( 0.000 0.000 0.000) 0.000 10.783 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 11.372 ( 0.000 0.000 0.000) 0.000 11.377 ( 0.000 0.000 0.000) 0.000 11.635 ( 0.000 0.000 0.000) 0.000 11.715 ( 0.000 0.000 0.000) 0.000 11.748 ( 0.000 0.000 0.000) 0.000 11.819 ( 0.000 0.000 0.000) 0.000 12.061 ( 0.000 0.000 0.000) 0.000 12.063 ( 0.000 0.000 0.000) 0.000 12.268 ( 0.000 0.000 0.000) 0.000 12.285 ( 0.000 0.000 0.000) 0.000 12.295 ( -0.000 0.000 0.000) 0.000 12.311 ( 0.000 0.000 0.000) 0.000 12.639 ( 0.000 0.000 0.000) 0.000 12.668 ( 0.000 0.000 0.000) 0.000 12.810 ( 0.000 0.000 0.000) 0.000 12.853 ( 0.000 0.000 0.000) 0.000 12.865 ( -0.000 0.000 0.000) 0.000 12.991 ( 0.000 0.000 0.000) 0.000 13.232 ( 0.000 0.000 0.000) 0.000 13.445 ( 0.000 0.000 0.000) 0.000 13.467 ( 0.000 0.000 0.000) 0.000 13.512 ( 0.000 0.000 0.000) 0.000 13.843 ( 0.000 0.000 0.000) 0.000 13.878 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/60) ======================= q-point: ( 0.00 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.193 ( 0.000 6.629 0.000) 6.629 0.253 ( 0.000 0.396 0.000) 0.396 0.361 ( 0.000 16.512 0.000) 16.512 0.533 ( 0.000 23.913 0.000) 23.913 0.564 ( 0.000 3.884 0.000) 3.884 0.747 ( 0.000 -0.057 0.000) 0.057 0.807 ( 0.000 1.224 0.000) 1.224 0.992 ( 0.000 -3.732 0.000) 3.732 1.199 ( 0.000 -0.090 0.000) 0.090 1.227 ( 0.000 -2.662 0.000) 2.662 1.369 ( 0.000 0.831 0.000) 0.831 1.473 ( 0.000 0.819 0.000) 0.819 1.627 ( 0.000 0.706 0.000) 0.706 1.693 ( 0.000 1.159 0.000) 1.159 1.989 ( 0.000 -2.694 0.000) 2.694 2.073 ( 0.000 -0.152 0.000) 0.152 2.466 ( 0.000 1.167 0.000) 1.167 2.786 ( 0.000 -2.556 0.000) 2.556 2.853 ( 0.000 -3.016 0.000) 3.016 3.008 ( 0.000 0.574 0.000) 0.574 3.106 ( 0.000 -1.815 0.000) 1.815 3.116 ( 0.000 -1.040 0.000) 1.040 3.247 ( 0.000 0.733 0.000) 0.733 3.372 ( 0.000 -0.196 0.000) 0.196 3.698 ( 0.000 -1.542 0.000) 1.542 4.046 ( 0.000 -0.483 0.000) 0.483 4.125 ( 0.000 0.944 0.000) 0.944 4.236 ( 0.000 0.501 0.000) 0.501 4.647 ( 0.000 -0.165 0.000) 0.165 4.964 ( 0.000 -5.596 0.000) 5.596 5.049 ( 0.000 0.129 0.000) 0.129 5.230 ( 0.000 -3.435 0.000) 3.435 5.333 ( 0.000 -1.906 0.000) 1.906 5.616 ( 0.000 1.008 0.000) 1.008 6.463 ( 0.000 0.862 0.000) 0.862 6.489 ( 0.000 -1.161 0.000) 1.161 6.551 ( 0.000 1.799 0.000) 1.799 6.870 ( 0.000 -0.945 0.000) 0.945 7.116 ( 0.000 0.363 0.000) 0.363 7.166 ( 0.000 -0.180 0.000) 0.180 8.275 ( 0.000 -0.999 0.000) 0.999 8.317 ( 0.000 -0.600 0.000) 0.600 8.431 ( 0.000 0.296 0.000) 0.296 8.726 ( 0.000 1.960 0.000) 1.960 10.750 ( 0.000 -1.142 0.000) 1.142 10.789 ( 0.000 -0.103 0.000) 0.103 10.799 ( 0.000 -0.627 0.000) 0.627 10.880 ( 0.000 -0.933 0.000) 0.933 11.645 ( 0.000 0.295 0.000) 0.295 11.708 ( 0.000 0.478 0.000) 0.478 11.844 ( 0.000 0.048 0.000) 0.048 11.997 ( 0.000 -0.004 0.000) 0.004 12.087 ( 0.000 0.079 0.000) 0.079 12.089 ( 0.000 0.219 0.000) 0.219 12.135 ( 0.000 1.258 0.000) 1.258 12.220 ( 0.000 0.865 0.000) 0.865 12.282 ( 0.000 0.035 0.000) 0.035 12.343 ( 0.000 0.333 0.000) 0.333 12.613 ( 0.000 0.001 0.000) 0.001 12.625 ( 0.000 0.446 0.000) 0.446 12.628 ( 0.000 0.129 0.000) 0.129 12.824 ( 0.000 -0.457 0.000) 0.457 13.098 ( 0.000 0.476 0.000) 0.476 13.165 ( 0.000 -0.006 0.000) 0.006 13.171 ( 0.000 0.237 0.000) 0.237 13.237 ( 0.000 0.051 0.000) 0.051 13.525 ( 0.000 0.085 0.000) 0.085 13.739 ( 0.000 -0.621 0.000) 0.621 13.892 ( 0.000 -0.318 0.000) 0.318 13.967 ( 0.000 -0.090 0.000) 0.090 14.268 ( 0.000 1.810 0.000) 1.810 14.448 ( 0.000 -1.412 0.000) 1.412 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.12 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 6.465 2.593 0.000) 6.965 0.479 ( 11.347 6.949 0.000) 13.305 0.511 ( 8.861 6.068 0.000) 10.740 0.632 ( 9.485 10.219 0.000) 13.942 0.765 ( 3.646 -0.626 0.000) 3.699 0.779 ( 3.301 0.242 0.000) 3.310 1.000 ( 1.015 -3.771 0.000) 3.905 1.194 ( -0.226 -0.070 0.000) 0.237 1.222 ( 0.008 -2.217 0.000) 2.217 1.362 ( 0.684 0.884 0.000) 1.117 1.461 ( 2.640 0.522 0.000) 2.691 1.650 ( 29.257 0.039 0.000) 29.257 1.690 ( 31.045 -1.556 0.000) 31.084 1.958 ( -0.132 -3.219 0.000) 3.222 2.055 ( 0.808 0.096 0.000) 0.814 2.160 ( 40.519 0.344 0.000) 40.520 2.454 ( -0.776 1.075 0.000) 1.326 2.679 ( -8.721 -0.521 0.000) 8.737 2.774 ( -2.757 -0.760 0.000) 2.860 2.972 ( -3.887 1.925 0.000) 4.337 3.240 ( 3.552 -0.545 0.000) 3.594 3.299 ( 13.551 0.784 0.000) 13.573 3.416 ( 11.194 -0.304 0.000) 11.198 3.540 ( 27.654 0.150 0.000) 27.655 3.629 ( -1.656 -0.916 0.000) 1.893 4.051 ( 1.402 -0.592 0.000) 1.522 4.223 ( 1.111 -0.526 0.000) 1.230 4.263 ( 10.187 0.672 0.000) 10.209 4.744 ( 7.093 -2.795 0.000) 7.624 4.864 ( -6.792 -3.846 0.000) 7.806 5.070 ( 0.152 -2.316 0.000) 2.321 5.234 ( 0.919 -3.287 0.000) 3.413 5.425 ( 7.977 -1.259 0.000) 8.076 5.682 ( 6.562 0.859 0.000) 6.618 6.414 ( -4.306 -1.360 0.000) 4.516 6.557 ( 5.964 0.496 0.000) 5.985 6.592 ( 3.602 1.690 0.000) 3.979 6.825 ( -2.876 0.249 0.000) 2.886 7.175 ( 5.376 0.226 0.000) 5.381 7.221 ( 4.968 -0.089 0.000) 4.969 8.249 ( -2.609 -0.854 0.000) 2.745 8.292 ( -2.560 -0.655 0.000) 2.643 8.413 ( -1.769 0.387 0.000) 1.811 8.697 ( -2.913 1.756 0.000) 3.402 10.735 ( -1.413 -1.207 0.000) 1.858 10.774 ( -1.203 -0.334 0.000) 1.249 10.802 ( 0.004 -0.362 0.000) 0.362 10.870 ( -0.524 -0.481 0.000) 0.711 11.600 ( -4.341 0.295 0.000) 4.352 11.661 ( -4.623 0.463 0.000) 4.646 11.789 ( -5.291 -0.014 0.000) 5.291 11.912 ( -7.154 -0.003 0.000) 7.154 12.058 ( -3.114 0.470 0.000) 3.149 12.095 ( -0.652 0.315 0.000) 0.724 12.145 ( 0.377 0.408 0.000) 0.555 12.205 ( -1.418 0.835 0.000) 1.646 12.267 ( -1.591 -0.357 0.000) 1.630 12.314 ( -2.688 0.181 0.000) 2.694 12.600 ( -1.337 0.175 0.000) 1.348 12.606 ( -2.010 0.049 0.000) 2.011 12.616 ( -0.849 0.229 0.000) 0.879 12.809 ( -1.446 -0.390 0.000) 1.497 13.069 ( -2.710 0.344 0.000) 2.732 13.113 ( -5.264 -0.049 0.000) 5.265 13.152 ( -2.332 0.303 0.000) 2.352 13.220 ( -1.869 0.021 0.000) 1.870 13.503 ( -2.119 0.171 0.000) 2.126 13.717 ( -2.304 -0.522 0.000) 2.362 13.801 ( -8.709 -0.274 0.000) 8.713 13.879 ( -8.450 -0.139 0.000) 8.451 14.185 ( -7.928 1.684 0.000) 8.105 14.351 ( -9.226 -1.185 0.000) 9.302 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 7.565 2.037 0.000) 7.835 0.649 ( 6.630 -0.680 0.000) 6.664 0.717 ( 10.122 4.022 0.000) 10.891 0.775 ( 5.995 3.605 0.000) 6.996 0.818 ( 3.338 0.481 0.000) 3.373 0.888 ( 6.300 2.051 0.000) 6.626 1.028 ( 1.691 -3.432 0.000) 3.826 1.197 ( 0.547 0.795 0.000) 0.965 1.240 ( 2.170 -1.668 0.000) 2.737 1.366 ( 0.396 1.229 0.000) 1.292 1.474 ( 0.643 1.330 0.000) 1.478 1.624 ( -2.419 1.332 0.000) 2.762 1.913 ( -2.691 -3.680 0.000) 4.559 2.067 ( 1.085 -0.552 0.000) 1.217 2.455 ( 1.854 0.417 0.000) 1.901 2.533 ( -2.502 -2.628 0.000) 3.629 2.727 ( -2.064 -0.669 0.000) 2.170 2.834 ( 38.179 -1.693 0.000) 38.216 2.909 ( 14.653 0.302 0.000) 14.656 2.973 ( 15.749 0.513 0.000) 15.757 3.254 ( -1.590 -0.832 0.000) 1.795 3.315 ( 1.888 1.597 0.000) 2.473 3.559 ( 7.697 -0.528 0.000) 7.716 3.690 ( -0.156 0.929 0.000) 0.942 4.101 ( 1.682 -1.787 0.000) 2.454 4.308 ( 40.419 -0.038 0.000) 40.419 4.470 ( 31.620 -0.279 0.000) 31.621 4.575 ( 19.653 0.253 0.000) 19.654 4.752 ( -3.087 -4.248 0.000) 5.251 4.854 ( 3.476 -2.155 0.000) 4.090 5.076 ( 1.632 -2.236 0.000) 2.768 5.317 ( 9.087 -1.988 0.000) 9.302 5.585 ( 7.602 -1.009 0.000) 7.669 5.838 ( 8.064 0.548 0.000) 8.082 6.327 ( -4.015 -1.684 0.000) 4.354 6.654 ( 2.005 0.958 0.000) 2.222 6.679 ( 5.040 0.756 0.000) 5.096 6.785 ( -1.389 0.702 0.000) 1.557 7.296 ( 6.419 0.115 0.000) 6.420 7.336 ( 6.436 0.103 0.000) 6.437 8.175 ( -4.945 -0.548 0.000) 4.975 8.221 ( -4.669 -0.752 0.000) 4.729 8.368 ( -2.755 0.413 0.000) 2.786 8.621 ( -4.586 1.248 0.000) 4.753 10.701 ( -1.982 -1.308 0.000) 2.375 10.747 ( -1.503 -0.391 0.000) 1.553 10.797 ( -0.478 -0.226 0.000) 0.529 10.862 ( -0.367 -0.491 0.000) 0.613 11.498 ( -5.386 0.329 0.000) 5.396 11.545 ( -6.675 0.436 0.000) 6.689 11.660 ( -6.942 -0.120 0.000) 6.944 11.762 ( -7.057 0.059 0.000) 7.058 11.977 ( -5.235 0.582 0.000) 5.267 12.051 ( -3.565 0.693 0.000) 3.632 12.131 ( -1.718 0.235 0.000) 1.734 12.166 ( -2.702 0.406 0.000) 2.733 12.231 ( -1.653 -0.550 0.000) 1.742 12.254 ( -2.942 -0.071 0.000) 2.943 12.550 ( -3.793 0.044 0.000) 3.793 12.561 ( -3.075 0.213 0.000) 3.082 12.604 ( -0.002 0.112 0.000) 0.112 12.769 ( -2.772 -0.192 0.000) 2.779 12.957 ( -9.815 -0.176 0.000) 9.817 12.994 ( -5.721 0.171 0.000) 5.724 13.078 ( -4.445 0.085 0.000) 4.446 13.157 ( -4.973 0.012 0.000) 4.973 13.445 ( -4.168 0.066 0.000) 4.169 13.596 ( -10.452 -0.184 0.000) 10.454 13.648 ( -5.001 -0.262 0.000) 5.008 13.680 ( -10.459 -0.143 0.000) 10.460 14.008 ( -8.703 1.225 0.000) 8.789 14.132 ( -11.817 -0.791 0.000) 11.843 ======================= Grid point 12 (9/60) ======================= q-point: ( 0.38 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 5.019 0.351 0.000) 5.031 0.740 ( 2.852 -2.525 0.000) 3.809 0.822 ( 1.168 -0.278 0.000) 1.200 0.868 ( 4.480 -1.934 0.000) 4.879 0.938 ( 6.193 0.758 0.000) 6.239 1.003 ( 4.968 2.908 0.000) 5.756 1.061 ( 2.178 -0.945 0.000) 2.374 1.206 ( -0.122 2.244 0.000) 2.248 1.298 ( 2.746 -1.274 0.000) 3.027 1.384 ( 1.641 2.062 0.000) 2.635 1.497 ( 1.611 2.654 0.000) 3.104 1.582 ( -1.528 1.673 0.000) 2.266 1.869 ( -1.765 -4.470 0.000) 4.806 2.080 ( -0.003 -0.905 0.000) 0.905 2.489 ( -0.106 -2.834 0.000) 2.836 2.539 ( 5.114 -1.264 0.000) 5.268 2.687 ( -2.112 -0.430 0.000) 2.155 2.895 ( -0.416 -1.207 0.000) 1.277 3.038 ( -4.572 -0.952 0.000) 4.670 3.083 ( -3.423 1.627 0.000) 3.790 3.173 ( -5.541 -0.903 0.000) 5.614 3.512 ( -9.094 1.396 0.000) 9.201 3.817 ( 24.193 -0.383 0.000) 24.196 3.908 ( 16.420 0.029 0.000) 16.420 4.155 ( 5.601 -1.964 0.000) 5.935 4.637 ( -2.728 -5.309 0.000) 5.969 4.814 ( -0.893 -3.070 0.000) 3.197 4.930 ( 13.990 0.249 0.000) 13.992 5.081 ( 24.965 0.219 0.000) 24.966 5.216 ( 30.403 -1.294 0.000) 30.430 5.251 ( 22.763 -1.436 0.000) 22.808 5.577 ( 15.381 0.555 0.000) 15.391 5.709 ( 5.602 -0.712 0.000) 5.647 5.930 ( -0.263 0.138 0.000) 0.296 6.271 ( -1.799 -1.815 0.000) 2.556 6.632 ( -4.754 0.182 0.000) 4.758 6.717 ( -1.546 0.710 0.000) 1.701 6.755 ( -1.679 1.348 0.000) 2.153 7.408 ( 4.809 0.146 0.000) 4.811 7.462 ( 6.098 0.361 0.000) 6.109 8.064 ( -6.059 -0.338 0.000) 6.068 8.118 ( -5.313 -0.782 0.000) 5.371 8.314 ( -2.428 0.410 0.000) 2.462 8.535 ( -3.681 0.709 0.000) 3.749 10.665 ( -1.476 -1.331 0.000) 1.988 10.720 ( -1.117 -0.455 0.000) 1.206 10.787 ( -0.507 -0.153 0.000) 0.530 10.856 ( -0.302 -0.495 0.000) 0.580 11.411 ( -3.477 0.321 0.000) 3.492 11.430 ( -4.486 0.530 0.000) 4.517 11.576 ( -0.184 -0.190 0.000) 0.265 11.688 ( 0.385 0.210 0.000) 0.439 11.851 ( -7.740 0.328 0.000) 7.747 11.955 ( -6.692 0.782 0.000) 6.738 12.089 ( -2.223 0.238 0.000) 2.236 12.100 ( -3.368 0.205 0.000) 3.374 12.218 ( 0.677 -0.658 0.000) 0.944 12.225 ( 0.442 -0.294 0.000) 0.531 12.440 ( -7.869 -0.075 0.000) 7.870 12.449 ( -8.644 -0.111 0.000) 8.645 12.623 ( 1.759 0.284 0.000) 1.782 12.703 ( -3.338 -0.001 0.000) 3.338 12.798 ( -4.102 -0.083 0.000) 4.103 12.882 ( -4.021 -0.347 0.000) 4.035 13.008 ( -5.626 -0.184 0.000) 5.629 13.020 ( -5.837 0.233 0.000) 5.842 13.315 ( -7.814 -0.264 0.000) 7.819 13.470 ( -2.684 0.186 0.000) 2.691 13.514 ( -5.268 -0.119 0.000) 5.270 13.554 ( -4.307 -0.149 0.000) 4.309 13.885 ( -3.850 0.685 0.000) 3.911 13.944 ( -6.764 -0.250 0.000) 6.768 ======================= Grid point 13 (10/60) ======================= q-point: (-0.50 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.000 -0.034 0.000) 0.034 0.767 ( 0.000 -2.257 0.000) 2.257 0.831 ( 0.000 -0.479 0.000) 0.479 0.911 ( 0.000 -3.184 0.000) 3.184 1.002 ( 0.000 -0.147 0.000) 0.147 1.041 ( 0.000 -2.584 0.000) 2.584 1.119 ( -0.000 1.975 0.000) 1.975 1.188 ( 0.000 4.505 0.000) 4.505 1.322 ( 0.000 -1.481 0.000) 1.481 1.414 ( 0.000 2.823 0.000) 2.823 1.509 ( -0.000 2.437 0.000) 2.437 1.575 ( 0.000 2.813 0.000) 2.813 1.850 ( 0.000 -4.921 0.000) 4.921 2.076 ( 0.000 -1.226 0.000) 1.226 2.495 ( 0.000 -1.210 0.000) 1.210 2.619 ( -0.000 -2.214 0.000) 2.214 2.645 ( 0.000 -1.185 0.000) 1.185 2.884 ( 0.000 -3.803 0.000) 3.803 2.993 ( 0.000 -0.703 0.000) 0.703 3.048 ( 0.000 2.613 0.000) 2.613 3.100 ( 0.000 -0.690 0.000) 0.690 3.388 ( -0.000 2.312 0.000) 2.312 4.005 ( 0.000 -1.645 0.000) 1.645 4.065 ( 0.000 0.136 0.000) 0.136 4.283 ( 0.000 -0.938 0.000) 0.938 4.606 ( 0.000 -5.820 0.000) 5.820 4.785 ( -0.000 -3.578 0.000) 3.578 5.017 ( 0.000 -0.059 0.000) 0.059 5.411 ( 0.000 -1.907 0.000) 1.907 5.457 ( -0.000 -0.466 0.000) 0.466 5.704 ( 0.000 0.238 0.000) 0.238 5.748 ( 0.000 -0.213 0.000) 0.213 5.812 ( 0.000 -0.258 0.000) 0.258 5.820 ( 0.000 1.272 0.000) 1.272 6.252 ( 0.000 -1.969 0.000) 1.969 6.541 ( -0.000 0.583 0.000) 0.583 6.675 ( 0.000 0.513 0.000) 0.513 6.734 ( 0.000 1.114 0.000) 1.114 7.462 ( 0.000 0.202 0.000) 0.202 7.536 ( 0.000 0.591 0.000) 0.591 7.987 ( 0.000 -0.374 0.000) 0.374 8.055 ( 0.000 -0.801 0.000) 0.801 8.288 ( 0.000 0.410 0.000) 0.410 8.497 ( 0.000 0.475 0.000) 0.475 10.650 ( 0.000 -1.320 0.000) 1.320 10.708 ( 0.000 -0.494 0.000) 0.494 10.781 ( 0.000 -0.131 0.000) 0.131 10.852 ( 0.000 -0.491 0.000) 0.491 11.374 ( -0.000 0.236 0.000) 0.236 11.385 ( -0.000 0.611 0.000) 0.611 11.633 ( 0.000 -0.123 0.000) 0.123 11.715 ( -0.000 0.069 0.000) 0.069 11.753 ( 0.000 0.343 0.000) 0.343 11.828 ( -0.000 0.819 0.000) 0.819 12.063 ( 0.000 0.195 0.000) 0.195 12.065 ( 0.000 0.242 0.000) 0.242 12.260 ( 0.000 -0.696 0.000) 0.696 12.281 ( 0.000 -0.345 0.000) 0.345 12.292 ( 0.000 -0.298 0.000) 0.298 12.307 ( 0.000 -0.347 0.000) 0.347 12.644 ( 0.000 0.403 0.000) 0.403 12.670 ( 0.000 0.118 0.000) 0.118 12.809 ( 0.000 -0.105 0.000) 0.105 12.842 ( -0.000 -0.662 0.000) 0.662 12.872 ( -0.000 0.333 0.000) 0.333 12.991 ( 0.000 -0.016 0.000) 0.016 13.228 ( 0.000 -0.378 0.000) 0.378 13.448 ( 0.000 0.279 0.000) 0.279 13.468 ( 0.000 0.015 0.000) 0.015 13.508 ( -0.000 -0.313 0.000) 0.313 13.849 ( 0.000 0.521 0.000) 0.521 13.878 ( 0.000 -0.014 0.000) 0.014 ======================= Grid point 18 (11/60) ======================= q-point: ( 0.00 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 0.000 1.103 0.000) 1.103 0.303 ( 0.000 2.216 0.000) 2.216 0.647 ( 0.000 2.955 0.000) 2.955 0.658 ( 0.000 11.330 0.000) 11.330 0.747 ( 0.000 0.136 0.000) 0.136 0.856 ( 0.000 3.535 0.000) 3.535 0.880 ( 0.000 -5.170 0.000) 5.170 0.937 ( 0.000 10.507 0.000) 10.507 1.188 ( 0.000 2.199 0.000) 2.199 1.222 ( 0.000 1.309 0.000) 1.309 1.435 ( 0.000 6.189 0.000) 6.189 1.503 ( 0.000 1.951 0.000) 1.951 1.645 ( 0.000 0.887 0.000) 0.887 1.720 ( 0.000 1.688 0.000) 1.688 1.929 ( 0.000 -2.961 0.000) 2.961 2.041 ( 0.000 -2.842 0.000) 2.842 2.493 ( 0.000 0.733 0.000) 0.733 2.686 ( 0.000 -7.934 0.000) 7.934 2.777 ( 0.000 -2.257 0.000) 2.257 3.024 ( 0.000 0.837 0.000) 0.837 3.085 ( 0.000 -0.134 0.000) 0.134 3.089 ( 0.000 -1.359 0.000) 1.359 3.269 ( 0.000 1.302 0.000) 1.302 3.362 ( 0.000 -0.853 0.000) 0.853 3.659 ( 0.000 -1.853 0.000) 1.853 4.029 ( 0.000 -1.111 0.000) 1.111 4.144 ( 0.000 0.678 0.000) 0.678 4.248 ( 0.000 0.569 0.000) 0.569 4.645 ( 0.000 0.001 0.000) 0.001 4.818 ( 0.000 -7.485 0.000) 7.485 5.051 ( 0.000 0.047 0.000) 0.047 5.142 ( 0.000 -4.373 0.000) 4.373 5.291 ( 0.000 -1.821 0.000) 1.821 5.639 ( 0.000 0.998 0.000) 0.998 6.461 ( 0.000 -1.289 0.000) 1.289 6.484 ( 0.000 1.014 0.000) 1.014 6.594 ( 0.000 2.100 0.000) 2.100 6.844 ( 0.000 -1.362 0.000) 1.362 7.126 ( 0.000 0.487 0.000) 0.487 7.163 ( 0.000 -0.123 0.000) 0.123 8.253 ( 0.000 -0.936 0.000) 0.936 8.300 ( 0.000 -0.917 0.000) 0.917 8.440 ( 0.000 0.471 0.000) 0.471 8.772 ( 0.000 2.094 0.000) 2.094 10.724 ( 0.000 -1.186 0.000) 1.186 10.784 ( 0.000 -0.393 0.000) 0.393 10.785 ( 0.000 -0.576 0.000) 0.576 10.855 ( 0.000 -1.328 0.000) 1.328 11.657 ( 0.000 0.874 0.000) 0.874 11.714 ( 0.000 -0.051 0.000) 0.051 11.845 ( 0.000 0.049 0.000) 0.049 11.998 ( 0.000 0.040 0.000) 0.040 12.089 ( 0.000 0.087 0.000) 0.087 12.095 ( 0.000 0.279 0.000) 0.279 12.168 ( 0.000 1.719 0.000) 1.719 12.241 ( 0.000 0.955 0.000) 0.955 12.284 ( 0.000 0.114 0.000) 0.114 12.351 ( 0.000 0.340 0.000) 0.340 12.613 ( 0.000 0.061 0.000) 0.061 12.629 ( 0.000 0.085 0.000) 0.085 12.638 ( 0.000 0.639 0.000) 0.639 12.812 ( 0.000 -0.576 0.000) 0.576 13.110 ( 0.000 0.642 0.000) 0.642 13.164 ( 0.000 -0.065 0.000) 0.065 13.177 ( 0.000 0.341 0.000) 0.341 13.238 ( 0.000 0.035 0.000) 0.035 13.528 ( 0.000 0.139 0.000) 0.139 13.724 ( 0.000 -0.762 0.000) 0.762 13.886 ( 0.000 -0.229 0.000) 0.229 13.964 ( 0.000 -0.118 0.000) 0.118 14.313 ( 0.000 2.160 0.000) 2.160 14.412 ( 0.000 -1.836 0.000) 1.836 ======================= Grid point 19 (12/60) ======================= q-point: ( 0.12 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 7.841 0.938 0.000) 7.897 0.456 ( 8.778 -1.886 0.000) 8.978 0.702 ( 4.165 7.184 0.000) 8.305 0.755 ( 3.045 0.831 0.000) 3.156 0.767 ( 1.459 0.280 0.000) 1.485 0.891 ( 1.311 -5.212 0.000) 5.375 0.949 ( 1.992 8.467 0.000) 8.698 1.200 ( 1.273 2.026 0.000) 2.393 1.216 ( 0.059 2.314 0.000) 2.314 1.416 ( 2.884 4.716 0.000) 5.527 1.496 ( 2.113 3.033 0.000) 3.697 1.677 ( 55.132 1.250 0.000) 55.146 1.699 ( 0.796 2.307 0.000) 2.441 1.888 ( -1.451 -3.207 0.000) 3.520 2.029 ( 0.040 -2.462 0.000) 2.462 2.168 ( 41.303 0.393 0.000) 41.304 2.477 ( -1.204 0.299 0.000) 1.241 2.596 ( -7.022 -6.116 0.000) 9.313 2.744 ( -1.954 -1.390 0.000) 2.398 2.995 ( -2.785 0.594 0.000) 2.848 3.231 ( 3.623 -0.162 0.000) 3.627 3.311 ( 11.491 0.161 0.000) 11.492 3.411 ( 14.537 -0.166 0.000) 14.538 3.542 ( 24.583 0.166 0.000) 24.584 3.600 ( 1.236 -1.692 0.000) 2.095 4.031 ( 0.931 -1.251 0.000) 1.559 4.221 ( -0.082 0.197 0.000) 0.214 4.272 ( 10.544 0.079 0.000) 10.545 4.707 ( 5.376 -1.257 0.000) 5.521 4.745 ( -5.874 -6.531 0.000) 8.784 5.028 ( -1.237 -1.527 0.000) 1.965 5.155 ( 1.770 -3.833 0.000) 4.222 5.396 ( 8.543 -1.265 0.000) 8.636 5.702 ( 6.274 0.919 0.000) 6.341 6.385 ( -5.036 -1.324 0.000) 5.207 6.573 ( 6.343 0.875 0.000) 6.403 6.630 ( 2.946 1.642 0.000) 3.373 6.819 ( -1.767 -0.593 0.000) 1.864 7.182 ( 5.201 0.408 0.000) 5.217 7.219 ( 5.126 -0.113 0.000) 5.127 8.230 ( -2.351 -0.835 0.000) 2.495 8.274 ( -2.629 -0.926 0.000) 2.787 8.423 ( -1.699 0.506 0.000) 1.773 8.738 ( -3.359 1.900 0.000) 3.860 10.708 ( -1.523 -1.234 0.000) 1.960 10.762 ( -1.357 -0.705 0.000) 1.529 10.795 ( 0.243 -0.230 0.000) 0.335 10.852 ( -0.253 -1.144 0.000) 1.171 11.612 ( -4.376 0.830 0.000) 4.454 11.667 ( -4.617 -0.026 0.000) 4.617 11.789 ( -5.397 0.009 0.000) 5.397 11.912 ( -7.126 0.047 0.000) 7.126 12.070 ( -2.630 0.565 0.000) 2.690 12.101 ( -0.157 0.282 0.000) 0.323 12.162 ( -0.576 1.133 0.000) 1.271 12.223 ( -1.741 0.853 0.000) 1.938 12.264 ( -1.926 -0.030 0.000) 1.926 12.318 ( -3.037 0.123 0.000) 3.039 12.604 ( -1.025 0.174 0.000) 1.039 12.607 ( -2.046 0.071 0.000) 2.047 12.623 ( -1.291 0.435 0.000) 1.362 12.799 ( -1.298 -0.520 0.000) 1.398 13.078 ( -2.998 0.468 0.000) 3.034 13.112 ( -5.276 -0.071 0.000) 5.276 13.160 ( -2.366 0.400 0.000) 2.399 13.220 ( -1.918 0.002 0.000) 1.918 13.506 ( -2.158 0.108 0.000) 2.161 13.704 ( -2.070 -0.642 0.000) 2.167 13.796 ( -8.632 -0.216 0.000) 8.635 13.875 ( -8.549 -0.172 0.000) 8.550 14.226 ( -8.253 2.022 0.000) 8.497 14.320 ( -8.803 -1.606 0.000) 8.948 ======================= Grid point 20 (13/60) ======================= q-point: ( 0.25 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 6.656 1.038 0.000) 6.736 0.602 ( 5.917 -2.488 0.000) 6.419 0.772 ( 2.908 -0.274 0.000) 2.921 0.791 ( 1.520 -0.350 0.000) 1.560 0.848 ( 5.692 2.661 0.000) 6.283 0.932 ( 2.664 -4.023 0.000) 4.825 1.011 ( 3.940 3.779 0.000) 5.460 1.211 ( 0.467 -0.775 0.000) 0.905 1.264 ( 4.112 5.869 0.000) 7.166 1.430 ( 0.768 5.532 0.000) 5.585 1.519 ( 1.705 2.795 0.000) 3.274 1.653 ( -2.178 1.511 0.000) 2.651 1.828 ( -3.316 -3.960 0.000) 5.165 2.037 ( 0.956 -2.330 0.000) 2.518 2.445 ( -2.415 -5.307 0.000) 5.831 2.466 ( -1.872 -0.238 0.000) 1.887 2.710 ( -1.430 -0.674 0.000) 1.581 2.813 ( 43.932 -0.190 0.000) 43.933 2.908 ( 12.838 -0.147 0.000) 12.839 2.982 ( 9.625 0.310 0.000) 9.630 3.235 ( -2.449 -0.927 0.000) 2.619 3.348 ( 3.925 1.375 0.000) 4.159 3.541 ( 8.630 -1.152 0.000) 8.707 3.712 ( 0.633 0.996 0.000) 1.180 4.056 ( 0.932 -2.255 0.000) 2.440 4.306 ( 40.306 -0.172 0.000) 40.306 4.466 ( 30.753 -0.052 0.000) 30.753 4.576 ( 13.420 -0.578 0.000) 13.433 4.626 ( 2.459 -6.635 0.000) 7.076 4.803 ( 2.841 -2.417 0.000) 3.730 5.027 ( 1.662 -2.124 0.000) 2.697 5.276 ( 12.173 -1.661 0.000) 12.286 5.562 ( 7.690 -1.072 0.000) 7.765 5.851 ( 7.582 0.555 0.000) 7.603 6.289 ( -4.323 -1.752 0.000) 4.664 6.670 ( 0.479 0.387 0.000) 0.616 6.698 ( 5.181 0.969 0.000) 5.271 6.803 ( 0.019 0.953 0.000) 0.953 7.300 ( 6.353 0.299 0.000) 6.360 7.338 ( 6.735 0.090 0.000) 6.736 8.163 ( -4.583 -0.561 0.000) 4.617 8.202 ( -4.727 -0.954 0.000) 4.823 8.378 ( -2.760 0.520 0.000) 2.809 8.651 ( -5.272 1.385 0.000) 5.451 10.672 ( -2.079 -1.328 0.000) 2.467 10.733 ( -1.569 -0.833 0.000) 1.777 10.794 ( -0.327 -0.001 0.000) 0.327 10.846 ( -0.314 -0.990 0.000) 1.038 11.510 ( -5.367 0.752 0.000) 5.419 11.552 ( -6.557 0.124 0.000) 6.558 11.658 ( -7.105 -0.113 0.000) 7.106 11.764 ( -6.936 0.101 0.000) 6.936 11.991 ( -5.440 0.692 0.000) 5.484 12.068 ( -3.194 0.754 0.000) 3.281 12.140 ( -1.822 0.570 0.000) 1.909 12.176 ( -3.163 0.460 0.000) 3.196 12.221 ( -2.046 -0.424 0.000) 2.089 12.251 ( -3.239 -0.220 0.000) 3.247 12.551 ( -3.842 0.050 0.000) 3.842 12.567 ( -3.254 0.293 0.000) 3.268 12.607 ( 0.061 0.173 0.000) 0.183 12.763 ( -2.444 -0.305 0.000) 2.463 12.955 ( -9.854 -0.076 0.000) 9.854 12.997 ( -6.337 0.067 0.000) 6.338 13.081 ( -4.720 0.189 0.000) 4.724 13.157 ( -4.959 -0.038 0.000) 4.959 13.446 ( -4.372 0.039 0.000) 4.372 13.593 ( -10.145 -0.138 0.000) 10.146 13.640 ( -5.035 -0.433 0.000) 5.053 13.676 ( -10.142 -0.165 0.000) 10.143 14.038 ( -9.460 1.524 0.000) 9.582 14.112 ( -11.071 -0.984 0.000) 11.115 ======================= Grid point 21 (14/60) ======================= q-point: ( 0.38 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 4.145 0.432 0.000) 4.168 0.688 ( 3.018 -2.230 0.000) 3.752 0.814 ( 0.741 -0.389 0.000) 0.836 0.827 ( 2.369 -1.771 0.000) 2.958 0.949 ( 4.140 -0.951 0.000) 4.248 0.978 ( 1.700 -1.569 0.000) 2.313 1.096 ( 4.491 1.518 0.000) 4.741 1.227 ( 0.957 -1.221 0.000) 1.551 1.321 ( 0.786 3.523 0.000) 3.610 1.459 ( 2.392 5.408 0.000) 5.913 1.565 ( 2.009 3.281 0.000) 3.848 1.631 ( 0.634 2.974 0.000) 3.041 1.772 ( -2.326 -3.764 0.000) 4.425 2.048 ( -0.245 -2.102 0.000) 2.116 2.412 ( 1.041 -4.416 0.000) 4.537 2.497 ( 3.538 -2.434 0.000) 4.294 2.677 ( -2.348 -0.405 0.000) 2.383 2.869 ( -4.374 -1.193 0.000) 4.534 3.015 ( -4.223 -1.147 0.000) 4.377 3.112 ( -1.855 1.141 0.000) 2.178 3.153 ( -4.756 -0.913 0.000) 4.843 3.544 ( -7.589 1.395 0.000) 7.716 3.814 ( 21.220 0.178 0.000) 21.221 3.901 ( 16.841 -0.883 0.000) 16.864 4.108 ( 6.477 -2.204 0.000) 6.841 4.495 ( -3.851 -7.387 0.000) 8.331 4.738 ( -2.036 -3.632 0.000) 4.164 4.932 ( 13.283 -0.098 0.000) 13.283 5.084 ( 24.226 0.123 0.000) 24.227 5.174 ( 22.904 -2.207 0.000) 23.010 5.229 ( 31.717 -0.739 0.000) 31.726 5.594 ( 17.439 0.935 0.000) 17.464 5.691 ( 6.587 -0.852 0.000) 6.641 5.932 ( -0.823 -0.011 0.000) 0.823 6.227 ( -2.115 -2.065 0.000) 2.956 6.634 ( -4.386 -0.039 0.000) 4.386 6.736 ( -1.692 0.988 0.000) 1.959 6.788 ( -1.863 1.535 0.000) 2.414 7.413 ( 4.867 0.259 0.000) 4.874 7.471 ( 6.528 0.474 0.000) 6.545 8.056 ( -6.002 -0.351 0.000) 6.012 8.099 ( -5.339 -0.979 0.000) 5.428 8.324 ( -2.444 0.489 0.000) 2.492 8.552 ( -4.219 0.801 0.000) 4.294 10.635 ( -1.495 -1.393 0.000) 2.043 10.705 ( -1.177 -0.891 0.000) 1.476 10.786 ( -0.442 0.127 0.000) 0.460 10.840 ( -0.295 -0.965 0.000) 1.010 11.421 ( -3.700 0.608 0.000) 3.750 11.440 ( -4.237 0.416 0.000) 4.257 11.572 ( -0.058 -0.169 0.000) 0.179 11.693 ( 0.533 0.233 0.000) 0.582 11.860 ( -7.987 0.459 0.000) 8.000 11.973 ( -6.809 0.880 0.000) 6.866 12.096 ( -2.326 0.414 0.000) 2.363 12.105 ( -3.364 0.229 0.000) 3.372 12.203 ( 0.599 -0.736 0.000) 0.949 12.217 ( 0.277 -0.405 0.000) 0.491 12.438 ( -8.205 -0.068 0.000) 8.205 12.446 ( -9.212 -0.141 0.000) 9.213 12.631 ( 2.112 0.357 0.000) 2.141 12.703 ( -3.254 -0.037 0.000) 3.255 12.796 ( -4.061 -0.047 0.000) 4.061 12.873 ( -4.274 -0.518 0.000) 4.305 13.007 ( -5.672 0.088 0.000) 5.672 13.022 ( -5.795 -0.032 0.000) 5.796 13.308 ( -8.142 -0.355 0.000) 8.150 13.475 ( -2.406 0.216 0.000) 2.416 13.510 ( -4.986 -0.218 0.000) 4.990 13.551 ( -4.538 -0.132 0.000) 4.540 13.902 ( -4.319 0.874 0.000) 4.407 13.938 ( -6.178 -0.255 0.000) 6.183 ======================= Grid point 22 (15/60) ======================= q-point: (-0.50 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.000 0.029 0.000) 0.029 0.718 ( 0.000 -2.178 0.000) 2.178 0.820 ( 0.000 -0.456 0.000) 0.456 0.852 ( 0.000 -2.205 0.000) 2.205 0.991 ( 0.000 -1.923 0.000) 1.923 0.996 ( 0.000 -0.529 0.000) 0.529 1.153 ( -0.000 1.212 0.000) 1.212 1.236 ( 0.000 -0.884 0.000) 0.884 1.316 ( 0.000 1.199 0.000) 1.199 1.501 ( 0.000 5.339 0.000) 5.339 1.566 ( -0.000 3.050 0.000) 3.050 1.660 ( 0.000 4.613 0.000) 4.613 1.744 ( 0.000 -3.990 0.000) 3.990 2.038 ( 0.000 -2.346 0.000) 2.346 2.448 ( 0.000 -3.256 0.000) 3.256 2.566 ( -0.000 -2.465 0.000) 2.465 2.617 ( 0.000 -1.291 0.000) 1.291 2.803 ( 0.000 -3.676 0.000) 3.676 2.973 ( 0.000 -1.120 0.000) 1.120 3.089 ( -0.000 -0.337 0.000) 0.337 3.096 ( 0.000 1.886 0.000) 1.886 3.439 ( 0.000 2.235 0.000) 2.235 3.965 ( 0.000 -1.780 0.000) 1.780 4.060 ( 0.000 -1.000 0.000) 1.000 4.264 ( 0.000 -0.792 0.000) 0.792 4.456 ( 0.000 -7.594 0.000) 7.594 4.696 ( -0.000 -4.365 0.000) 4.365 5.011 ( 0.000 -0.530 0.000) 0.530 5.369 ( 0.000 -1.788 0.000) 1.788 5.447 ( -0.000 -0.444 0.000) 0.444 5.708 ( 0.000 0.065 0.000) 0.065 5.750 ( 0.000 0.359 0.000) 0.359 5.801 ( -0.000 -0.581 0.000) 0.581 5.848 ( 0.000 1.175 0.000) 1.175 6.202 ( 0.000 -2.483 0.000) 2.483 6.554 ( -0.000 0.574 0.000) 0.574 6.689 ( 0.000 0.816 0.000) 0.816 6.760 ( 0.000 1.252 0.000) 1.252 7.468 ( 0.000 0.312 0.000) 0.312 7.551 ( 0.000 0.791 0.000) 0.791 7.978 ( 0.000 -0.427 0.000) 0.427 8.035 ( 0.000 -1.010 0.000) 1.010 8.298 ( 0.000 0.478 0.000) 0.478 8.508 ( 0.000 0.534 0.000) 0.534 10.619 ( 0.000 -1.408 0.000) 1.408 10.693 ( 0.000 -0.918 0.000) 0.918 10.781 ( 0.000 0.164 0.000) 0.164 10.837 ( 0.000 -0.969 0.000) 0.969 11.382 ( 0.000 0.494 0.000) 0.494 11.398 ( 0.000 0.519 0.000) 0.519 11.631 ( 0.000 -0.075 0.000) 0.075 11.721 ( -0.000 0.446 0.000) 0.446 11.758 ( 0.000 0.106 0.000) 0.106 11.848 ( -0.000 0.918 0.000) 0.918 12.069 ( 0.000 0.327 0.000) 0.327 12.071 ( 0.000 0.295 0.000) 0.295 12.244 ( -0.000 -0.814 0.000) 0.814 12.272 ( -0.000 -0.448 0.000) 0.448 12.285 ( 0.000 -0.284 0.000) 0.284 12.298 ( 0.000 -0.479 0.000) 0.479 12.654 ( 0.000 0.544 0.000) 0.544 12.672 ( 0.000 0.056 0.000) 0.056 12.806 ( 0.000 -0.179 0.000) 0.179 12.831 ( 0.000 -0.335 0.000) 0.335 12.874 ( -0.000 -0.116 0.000) 0.116 12.991 ( 0.000 0.015 0.000) 0.015 13.218 ( 0.000 -0.515 0.000) 0.515 13.455 ( 0.000 0.330 0.000) 0.330 13.468 ( 0.000 0.031 0.000) 0.031 13.501 ( -0.000 -0.360 0.000) 0.360 13.862 ( 0.000 0.653 0.000) 0.653 13.878 ( 0.000 0.034 0.000) 0.034 ======================= Grid point 27 (16/60) ======================= q-point: ( 0.00 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 0.000 1.100 0.000) 1.100 0.324 ( 0.000 0.107 0.000) 0.107 0.678 ( 0.000 0.427 0.000) 0.427 0.751 ( 0.000 0.177 0.000) 0.177 0.777 ( 0.000 -2.597 0.000) 2.597 0.820 ( 0.000 3.492 0.000) 3.492 0.926 ( 0.000 2.208 0.000) 2.208 1.016 ( 0.000 0.416 0.000) 0.416 1.210 ( 0.000 -0.079 0.000) 0.079 1.341 ( 0.000 6.957 0.000) 6.957 1.470 ( 0.000 -3.008 0.000) 3.008 1.639 ( 0.000 6.686 0.000) 6.686 1.659 ( 0.000 0.393 0.000) 0.393 1.789 ( 0.000 5.265 0.000) 5.265 1.877 ( 0.000 -2.311 0.000) 2.311 1.972 ( 0.000 -2.573 0.000) 2.573 2.433 ( 0.000 -6.001 0.000) 6.001 2.563 ( 0.000 -1.619 0.000) 1.619 2.759 ( 0.000 -0.029 0.000) 0.029 3.040 ( 0.000 0.685 0.000) 0.685 3.065 ( 0.000 -0.884 0.000) 0.884 3.089 ( 0.000 0.241 0.000) 0.241 3.297 ( 0.000 1.200 0.000) 1.200 3.339 ( 0.000 -1.094 0.000) 1.094 3.630 ( 0.000 -0.798 0.000) 0.798 4.009 ( 0.000 -0.592 0.000) 0.592 4.149 ( 0.000 -0.096 0.000) 0.096 4.257 ( 0.000 0.225 0.000) 0.225 4.646 ( 0.000 0.070 0.000) 0.070 4.696 ( 0.000 -3.381 0.000) 3.381 5.051 ( 0.000 -0.012 0.000) 0.012 5.071 ( 0.000 -1.947 0.000) 1.947 5.264 ( 0.000 -0.717 0.000) 0.717 5.654 ( 0.000 0.389 0.000) 0.389 6.442 ( 0.000 -0.523 0.000) 0.523 6.500 ( 0.000 0.429 0.000) 0.429 6.628 ( 0.000 0.881 0.000) 0.881 6.821 ( 0.000 -0.670 0.000) 0.670 7.133 ( 0.000 0.198 0.000) 0.198 7.162 ( 0.000 0.018 0.000) 0.018 8.240 ( 0.000 -0.340 0.000) 0.340 8.285 ( 0.000 -0.455 0.000) 0.455 8.448 ( 0.000 0.242 0.000) 0.242 8.804 ( 0.000 0.835 0.000) 0.835 10.706 ( 0.000 -0.494 0.000) 0.494 10.776 ( 0.000 -0.218 0.000) 0.218 10.778 ( 0.000 -0.136 0.000) 0.136 10.832 ( 0.000 -0.696 0.000) 0.696 11.679 ( 0.000 1.085 0.000) 1.085 11.704 ( 0.000 -0.769 0.000) 0.769 11.845 ( 0.000 0.025 0.000) 0.025 11.998 ( 0.000 0.027 0.000) 0.027 12.090 ( 0.000 0.035 0.000) 0.035 12.099 ( 0.000 0.126 0.000) 0.126 12.197 ( 0.000 0.877 0.000) 0.877 12.255 ( 0.000 0.321 0.000) 0.321 12.286 ( 0.000 0.070 0.000) 0.070 12.356 ( 0.000 0.129 0.000) 0.129 12.615 ( 0.000 0.052 0.000) 0.052 12.630 ( 0.000 0.037 0.000) 0.037 12.649 ( 0.000 0.288 0.000) 0.288 12.803 ( 0.000 -0.260 0.000) 0.260 13.121 ( 0.000 0.311 0.000) 0.311 13.162 ( 0.000 -0.057 0.000) 0.057 13.183 ( 0.000 0.172 0.000) 0.172 13.238 ( 0.000 0.001 0.000) 0.001 13.530 ( 0.000 0.075 0.000) 0.075 13.711 ( 0.000 -0.335 0.000) 0.335 13.883 ( 0.000 -0.053 0.000) 0.053 13.962 ( 0.000 -0.056 0.000) 0.056 14.348 ( 0.000 0.977 0.000) 0.977 14.381 ( 0.000 -0.885 0.000) 0.885 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.12 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 8.269 0.911 0.000) 8.319 0.428 ( 6.674 -0.887 0.000) 6.733 0.730 ( 1.327 -0.301 0.000) 1.361 0.763 ( 0.797 0.161 0.000) 0.813 0.790 ( 1.187 -2.902 0.000) 3.135 0.848 ( 3.134 2.888 0.000) 4.261 1.015 ( 0.529 0.486 0.000) 0.718 1.202 ( -0.678 -0.289 0.000) 0.737 1.353 ( 1.919 6.666 0.000) 6.937 1.458 ( 2.571 -1.940 0.000) 3.221 1.626 ( 6.107 6.651 0.000) 9.030 1.684 ( 36.892 -0.244 0.000) 36.893 1.767 ( 3.248 2.644 0.000) 4.189 1.849 ( 5.624 0.040 0.000) 5.624 1.970 ( 0.137 -2.337 0.000) 2.341 2.173 ( 40.339 0.033 0.000) 40.339 2.398 ( -1.629 -5.718 0.000) 5.946 2.527 ( -3.052 -0.497 0.000) 3.092 2.732 ( -1.392 0.058 0.000) 1.394 3.003 ( -2.209 0.198 0.000) 2.218 3.232 ( 2.698 0.133 0.000) 2.701 3.308 ( 10.060 -0.213 0.000) 10.062 3.410 ( 17.875 0.036 0.000) 17.875 3.545 ( 17.341 0.044 0.000) 17.341 3.570 ( 7.541 -0.867 0.000) 7.590 4.008 ( 0.554 -0.664 0.000) 0.865 4.227 ( -1.150 0.288 0.000) 1.185 4.265 ( 10.895 -0.511 0.000) 10.907 4.626 ( -6.232 -3.188 0.000) 7.000 4.699 ( 4.739 -0.301 0.000) 4.749 5.006 ( -2.360 -0.511 0.000) 2.414 5.094 ( 2.962 -1.621 0.000) 3.377 5.377 ( 8.847 -0.502 0.000) 8.862 5.716 ( 6.112 0.366 0.000) 6.123 6.364 ( -5.414 -0.534 0.000) 5.440 6.588 ( 6.527 0.399 0.000) 6.539 6.653 ( 1.961 0.551 0.000) 2.037 6.809 ( -0.526 -0.267 0.000) 0.589 7.189 ( 5.131 0.186 0.000) 5.135 7.218 ( 5.167 -0.002 0.000) 5.167 8.218 ( -2.208 -0.307 0.000) 2.229 8.259 ( -2.622 -0.446 0.000) 2.660 8.431 ( -1.679 0.246 0.000) 1.697 8.767 ( -3.650 0.762 0.000) 3.729 10.689 ( -1.579 -0.505 0.000) 1.657 10.750 ( -1.557 -0.354 0.000) 1.596 10.794 ( 0.550 0.058 0.000) 0.553 10.830 ( -0.139 -0.697 0.000) 0.710 11.632 ( -4.554 0.926 0.000) 4.647 11.659 ( -4.435 -0.614 0.000) 4.477 11.789 ( -5.457 0.012 0.000) 5.457 11.913 ( -7.103 0.032 0.000) 7.103 12.079 ( -2.319 0.223 0.000) 2.330 12.105 ( 0.155 0.105 0.000) 0.187 12.183 ( -1.313 0.647 0.000) 1.464 12.236 ( -1.898 0.315 0.000) 1.923 12.264 ( -2.103 0.031 0.000) 2.103 12.319 ( -3.355 0.030 0.000) 3.355 12.606 ( -0.834 0.074 0.000) 0.837 12.609 ( -2.094 0.034 0.000) 2.095 12.631 ( -1.579 0.220 0.000) 1.594 12.791 ( -1.211 -0.244 0.000) 1.236 13.086 ( -3.140 0.237 0.000) 3.149 13.111 ( -5.378 -0.059 0.000) 5.378 13.167 ( -2.359 0.206 0.000) 2.368 13.220 ( -1.970 -0.019 0.000) 1.971 13.507 ( -2.221 0.047 0.000) 2.221 13.694 ( -1.871 -0.280 0.000) 1.892 13.793 ( -8.647 -0.062 0.000) 8.647 13.872 ( -8.628 -0.083 0.000) 8.629 14.259 ( -8.484 0.923 0.000) 8.534 14.293 ( -8.420 -0.777 0.000) 8.456 ======================= Grid point 29 (18/60) ======================= q-point: ( 0.25 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 6.321 1.164 0.000) 6.428 0.559 ( 6.079 -1.630 0.000) 6.294 0.756 ( 2.028 -0.574 0.000) 2.107 0.789 ( 1.591 0.475 0.000) 1.661 0.825 ( 2.599 -2.893 0.000) 3.889 0.922 ( 3.796 1.199 0.000) 3.981 1.044 ( 2.490 0.428 0.000) 2.526 1.191 ( -0.237 -0.727 0.000) 0.764 1.394 ( 1.581 5.251 0.000) 5.484 1.493 ( 2.660 -1.201 0.000) 2.919 1.634 ( -0.427 6.497 0.000) 6.511 1.688 ( -2.006 1.616 0.000) 2.576 1.768 ( -2.471 -1.590 0.000) 2.939 1.984 ( 1.390 -1.992 0.000) 2.429 2.318 ( -2.059 -4.921 0.000) 5.335 2.460 ( -2.240 -0.407 0.000) 2.276 2.708 ( -0.282 0.267 0.000) 0.389 2.819 ( 43.609 0.406 0.000) 43.611 2.906 ( 11.443 -0.018 0.000) 11.443 2.986 ( 6.874 0.052 0.000) 6.874 3.220 ( -2.974 -0.371 0.000) 2.997 3.368 ( 5.667 0.478 0.000) 5.687 3.518 ( 9.289 -0.813 0.000) 9.325 3.727 ( 0.931 0.369 0.000) 1.002 4.020 ( 0.766 -0.938 0.000) 1.211 4.303 ( 40.074 -0.085 0.000) 40.074 4.466 ( 29.283 0.040 0.000) 29.283 4.489 ( -4.537 -3.738 0.000) 5.878 4.585 ( 21.141 -0.072 0.000) 21.141 4.764 ( 1.870 -1.079 0.000) 2.158 4.995 ( 1.424 -0.860 0.000) 1.663 5.253 ( 14.442 -0.513 0.000) 14.452 5.546 ( 7.770 -0.431 0.000) 7.782 5.859 ( 7.148 0.202 0.000) 7.151 6.262 ( -4.598 -0.699 0.000) 4.651 6.671 ( -0.427 -0.089 0.000) 0.436 6.714 ( 5.311 0.469 0.000) 5.332 6.819 ( 1.034 0.477 0.000) 1.139 7.306 ( 6.261 0.146 0.000) 6.263 7.340 ( 6.997 0.072 0.000) 6.998 8.154 ( -4.346 -0.213 0.000) 4.352 8.186 ( -4.736 -0.432 0.000) 4.755 8.386 ( -2.790 0.236 0.000) 2.800 8.672 ( -5.744 0.564 0.000) 5.772 10.651 ( -2.150 -0.536 0.000) 2.216 10.718 ( -1.646 -0.439 0.000) 1.703 10.798 ( -0.096 0.315 0.000) 0.330 10.826 ( -0.321 -0.772 0.000) 0.836 11.526 ( -5.456 0.706 0.000) 5.502 11.549 ( -6.307 -0.344 0.000) 6.317 11.656 ( -7.234 -0.037 0.000) 7.234 11.766 ( -6.867 0.051 0.000) 6.868 12.002 ( -5.541 0.294 0.000) 5.549 12.079 ( -2.850 0.303 0.000) 2.866 12.151 ( -1.988 0.370 0.000) 2.022 12.183 ( -3.566 0.158 0.000) 3.570 12.215 ( -2.489 -0.122 0.000) 2.492 12.247 ( -3.447 -0.141 0.000) 3.450 12.552 ( -3.894 0.014 0.000) 3.894 12.572 ( -3.363 0.139 0.000) 3.365 12.610 ( 0.053 0.091 0.000) 0.105 12.758 ( -2.171 -0.156 0.000) 2.177 12.954 ( -9.982 -0.012 0.000) 9.982 12.998 ( -6.763 -0.000 0.000) 6.763 13.085 ( -4.908 0.128 0.000) 4.909 13.155 ( -4.983 -0.048 0.000) 4.983 13.447 ( -4.500 0.018 0.000) 4.500 13.591 ( -10.103 -0.018 0.000) 10.103 13.632 ( -5.001 -0.251 0.000) 5.008 13.674 ( -9.848 -0.072 0.000) 9.848 14.063 ( -10.024 0.710 0.000) 10.050 14.096 ( -10.394 -0.461 0.000) 10.404 ======================= Grid point 30 (19/60) ======================= q-point: ( 0.38 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 3.499 0.745 0.000) 3.577 0.650 ( 3.199 -1.413 0.000) 3.497 0.800 ( 1.781 -0.650 0.000) 1.896 0.812 ( 0.740 0.146 0.000) 0.754 0.901 ( 4.782 -1.849 0.000) 5.127 0.978 ( 1.658 0.311 0.000) 1.687 1.111 ( 4.162 0.181 0.000) 4.166 1.194 ( 0.374 -1.181 0.000) 1.239 1.379 ( -3.001 1.434 0.000) 3.326 1.561 ( 3.691 2.808 0.000) 4.637 1.616 ( -0.142 1.370 0.000) 1.378 1.700 ( 1.443 3.141 0.000) 3.457 1.735 ( -0.751 -0.421 0.000) 0.861 2.003 ( -0.219 -1.655 0.000) 1.669 2.324 ( 2.964 -3.021 0.000) 4.232 2.454 ( 2.562 -1.289 0.000) 2.868 2.673 ( -3.185 0.026 0.000) 3.185 2.849 ( -7.051 -0.588 0.000) 7.075 2.995 ( -4.085 -0.586 0.000) 4.127 3.130 ( -1.883 0.539 0.000) 1.959 3.139 ( -2.884 -0.432 0.000) 2.916 3.563 ( -6.551 0.468 0.000) 6.568 3.827 ( 19.009 1.039 0.000) 19.038 3.872 ( 16.237 -1.637 0.000) 16.319 4.074 ( 7.170 -0.921 0.000) 7.229 4.372 ( -3.832 -3.447 0.000) 5.154 4.681 ( -2.981 -1.529 0.000) 3.350 4.928 ( 12.390 -0.145 0.000) 12.391 5.086 ( 24.153 0.041 0.000) 24.153 5.140 ( 21.687 -0.879 0.000) 21.705 5.217 ( 34.108 -0.324 0.000) 34.110 5.612 ( 19.642 0.609 0.000) 19.651 5.676 ( 6.342 -0.491 0.000) 6.361 5.930 ( -1.262 -0.080 0.000) 1.264 6.195 ( -2.487 -0.842 0.000) 2.626 6.631 ( -3.953 -0.125 0.000) 3.955 6.753 ( -1.779 0.497 0.000) 1.847 6.812 ( -1.993 0.637 0.000) 2.092 7.417 ( 4.892 0.117 0.000) 4.893 7.479 ( 6.886 0.243 0.000) 6.890 8.051 ( -5.975 -0.127 0.000) 5.976 8.083 ( -5.370 -0.445 0.000) 5.389 8.332 ( -2.474 0.210 0.000) 2.483 8.565 ( -4.612 0.330 0.000) 4.624 10.613 ( -1.529 -0.566 0.000) 1.630 10.689 ( -1.215 -0.470 0.000) 1.303 10.793 ( -0.338 0.494 0.000) 0.599 10.819 ( -0.336 -0.878 0.000) 0.940 11.433 ( -4.169 0.421 0.000) 4.190 11.445 ( -3.760 0.021 0.000) 3.760 11.569 ( 0.091 -0.058 0.000) 0.108 11.697 ( 0.632 0.098 0.000) 0.640 11.867 ( -8.152 0.213 0.000) 8.155 11.987 ( -6.941 0.370 0.000) 6.951 12.104 ( -2.575 0.298 0.000) 2.592 12.108 ( -3.231 0.021 0.000) 3.232 12.191 ( 0.495 -0.312 0.000) 0.585 12.210 ( 0.202 -0.185 0.000) 0.274 12.437 ( -8.319 -0.024 0.000) 8.319 12.444 ( -9.812 -0.063 0.000) 9.812 12.636 ( 2.428 0.159 0.000) 2.433 12.702 ( -3.240 -0.023 0.000) 3.240 12.796 ( -3.995 0.010 0.000) 3.995 12.863 ( -4.468 -0.279 0.000) 4.476 13.011 ( -6.518 0.302 0.000) 6.525 13.018 ( -5.013 -0.280 0.000) 5.021 13.302 ( -8.434 -0.166 0.000) 8.436 13.478 ( -2.197 0.096 0.000) 2.199 13.506 ( -4.715 -0.123 0.000) 4.716 13.549 ( -4.686 -0.041 0.000) 4.686 13.916 ( -4.724 0.402 0.000) 4.741 13.934 ( -5.694 -0.099 0.000) 5.695 ======================= Grid point 31 (20/60) ======================= q-point: (-0.50 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 0.393 0.000) 0.393 0.682 ( 0.000 -1.249 0.000) 1.249 0.815 ( 0.000 -0.065 0.000) 0.065 0.822 ( 0.000 -0.689 0.000) 0.689 0.968 ( 0.000 -0.348 0.000) 0.348 0.983 ( 0.000 -0.482 0.000) 0.482 1.171 ( -0.000 0.471 0.000) 0.471 1.197 ( 0.000 -1.643 0.000) 1.643 1.329 ( 0.000 -0.051 0.000) 0.051 1.603 ( 0.000 3.298 0.000) 3.298 1.623 ( -0.000 1.818 0.000) 1.818 1.709 ( -0.000 0.051 0.000) 0.051 1.736 ( 0.000 2.100 0.000) 2.100 1.988 ( 0.000 -1.882 0.000) 1.882 2.383 ( 0.000 -2.141 0.000) 2.141 2.528 ( -0.000 -1.019 0.000) 1.019 2.598 ( 0.000 -0.446 0.000) 0.446 2.743 ( 0.000 -1.712 0.000) 1.712 2.953 ( 0.000 -0.604 0.000) 0.604 3.085 ( 0.000 -0.052 0.000) 0.052 3.124 ( 0.000 0.693 0.000) 0.693 3.472 ( 0.000 0.852 0.000) 0.852 3.951 ( 0.000 0.692 0.000) 0.692 4.015 ( 0.000 -2.857 0.000) 2.857 4.253 ( 0.000 -0.243 0.000) 0.243 4.337 ( 0.000 -2.963 0.000) 2.963 4.627 ( 0.000 -1.852 0.000) 1.852 5.000 ( 0.000 -0.370 0.000) 0.370 5.343 ( 0.000 -0.631 0.000) 0.631 5.440 ( 0.000 -0.156 0.000) 0.156 5.707 ( 0.000 -0.042 0.000) 0.042 5.758 ( 0.000 0.263 0.000) 0.263 5.792 ( -0.000 -0.275 0.000) 0.275 5.865 ( 0.000 0.418 0.000) 0.418 6.162 ( 0.000 -1.094 0.000) 1.094 6.562 ( 0.000 0.166 0.000) 0.166 6.704 ( 0.000 0.415 0.000) 0.415 6.780 ( 0.000 0.544 0.000) 0.544 7.473 ( 0.000 0.144 0.000) 0.144 7.565 ( 0.000 0.385 0.000) 0.385 7.971 ( 0.000 -0.172 0.000) 0.172 8.018 ( 0.000 -0.460 0.000) 0.460 8.305 ( 0.000 0.201 0.000) 0.201 8.516 ( 0.000 0.219 0.000) 0.219 10.598 ( 0.000 -0.576 0.000) 0.576 10.676 ( 0.000 -0.481 0.000) 0.481 10.789 ( 0.000 0.551 0.000) 0.551 10.815 ( 0.000 -0.920 0.000) 0.920 11.391 ( 0.000 0.282 0.000) 0.282 11.405 ( 0.000 0.153 0.000) 0.153 11.630 ( 0.000 -0.015 0.000) 0.015 11.731 ( -0.000 0.401 0.000) 0.401 11.757 ( 0.000 -0.145 0.000) 0.145 11.862 ( 0.000 0.382 0.000) 0.382 12.075 ( 0.000 0.169 0.000) 0.169 12.076 ( 0.000 0.135 0.000) 0.135 12.231 ( -0.000 -0.348 0.000) 0.348 12.265 ( -0.000 -0.200 0.000) 0.200 12.282 ( 0.000 -0.049 0.000) 0.049 12.290 ( 0.000 -0.277 0.000) 0.277 12.664 ( 0.000 0.355 0.000) 0.355 12.671 ( 0.000 -0.103 0.000) 0.103 12.803 ( 0.000 -0.097 0.000) 0.097 12.828 ( 0.000 -0.014 0.000) 0.014 12.870 ( -0.000 -0.203 0.000) 0.203 12.991 ( 0.000 0.018 0.000) 0.018 13.209 ( 0.000 -0.244 0.000) 0.244 13.460 ( 0.000 0.146 0.000) 0.146 13.469 ( 0.000 0.018 0.000) 0.018 13.495 ( 0.000 -0.152 0.000) 0.152 13.873 ( 0.000 0.293 0.000) 0.293 13.879 ( 0.000 0.033 0.000) 0.033 ======================= Grid point 63 (21/60) ======================= q-point: ( 0.00 0.00 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 0.000 1.327) 1.327 0.280 ( 0.000 0.000 5.616) 5.616 0.407 ( 0.000 0.000 18.343) 18.343 0.611 ( 0.000 0.000 7.898) 7.898 0.674 ( 0.000 0.000 24.137) 24.137 0.741 ( 0.000 0.000 -0.674) 0.674 0.860 ( 0.000 0.000 8.063) 8.063 1.024 ( 0.000 0.000 0.332) 0.332 1.181 ( 0.000 0.000 -1.210) 1.210 1.246 ( 0.000 0.000 -2.165) 2.165 1.348 ( 0.000 0.000 -1.208) 1.208 1.485 ( 0.000 0.000 -12.119) 12.119 1.500 ( 0.000 0.000 3.034) 3.034 1.684 ( 0.000 0.000 0.336) 0.336 2.043 ( 0.000 0.000 -0.512) 0.512 2.117 ( 0.000 0.000 -2.479) 2.479 2.470 ( 0.000 0.000 1.500) 1.500 2.589 ( 0.000 0.000 -3.243) 3.243 2.853 ( 0.000 0.000 -1.810) 1.810 2.934 ( 0.000 0.000 -5.264) 5.264 3.020 ( 0.000 0.000 1.636) 1.636 3.108 ( 0.000 0.000 -1.727) 1.727 3.279 ( 0.000 0.000 3.053) 3.053 3.366 ( 0.000 0.000 -0.789) 0.789 3.764 ( 0.000 0.000 4.802) 4.802 4.100 ( 0.000 0.000 3.364) 3.364 4.110 ( 0.000 0.000 -9.209) 9.209 4.142 ( 0.000 0.000 2.028) 2.028 4.752 ( 0.000 0.000 7.573) 7.573 5.011 ( 0.000 0.000 -3.442) 3.442 5.020 ( 0.000 0.000 -0.025) 0.025 5.182 ( 0.000 0.000 -6.711) 6.711 5.410 ( 0.000 0.000 4.750) 4.750 5.609 ( 0.000 0.000 -2.040) 2.040 6.464 ( 0.000 0.000 0.981) 0.981 6.518 ( 0.000 0.000 -1.063) 1.063 6.559 ( 0.000 0.000 4.962) 4.962 6.794 ( 0.000 0.000 -3.910) 3.910 7.120 ( 0.000 0.000 0.714) 0.714 7.160 ( 0.000 0.000 -0.782) 0.782 8.281 ( 0.000 0.000 -0.148) 0.148 8.313 ( 0.000 0.000 -1.111) 1.111 8.475 ( 0.000 0.000 4.153) 4.153 8.668 ( 0.000 0.000 -3.348) 3.348 10.768 ( 0.000 0.000 0.329) 0.329 10.785 ( 0.000 0.000 -0.332) 0.332 10.823 ( 0.000 0.000 0.898) 0.898 10.866 ( 0.000 0.000 -0.690) 0.690 11.656 ( 0.000 0.000 1.097) 1.097 11.695 ( 0.000 0.000 -0.508) 0.508 11.870 ( 0.000 0.000 2.248) 2.248 11.977 ( 0.000 0.000 -1.844) 1.844 12.086 ( 0.000 0.000 0.014) 0.014 12.087 ( 0.000 0.000 0.001) 0.001 12.133 ( 0.000 0.000 0.905) 0.905 12.193 ( 0.000 0.000 -1.143) 1.143 12.291 ( 0.000 0.000 0.785) 0.785 12.331 ( 0.000 0.000 -0.731) 0.731 12.620 ( 0.000 0.000 0.058) 0.058 12.625 ( 0.000 0.000 -0.149) 0.149 12.696 ( 0.000 0.000 1.209) 1.209 12.797 ( 0.000 0.000 -2.715) 2.715 13.102 ( 0.000 0.000 0.997) 0.997 13.156 ( 0.000 0.000 -0.939) 0.939 13.178 ( 0.000 0.000 0.927) 0.927 13.227 ( 0.000 0.000 -0.896) 0.896 13.562 ( 0.000 0.000 3.666) 3.666 13.721 ( 0.000 0.000 -2.425) 2.425 13.901 ( 0.000 0.000 0.521) 0.521 13.954 ( 0.000 0.000 -1.768) 1.768 14.291 ( 0.000 0.000 3.316) 3.316 14.435 ( 0.000 0.000 -2.320) 2.320 ======================= Grid point 64 (22/60) ======================= q-point: ( 0.12 0.00 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 6.542 0.000 5.908) 8.815 0.484 ( 8.242 0.000 11.064) 13.797 0.520 ( 11.335 0.000 -3.706) 11.925 0.703 ( 4.171 0.000 9.651) 10.514 0.776 ( 2.412 0.000 0.085) 2.413 0.805 ( 6.835 0.000 5.666) 8.878 1.030 ( 1.134 0.000 0.609) 1.287 1.174 ( -0.561 0.000 -1.351) 1.463 1.240 ( -0.031 0.000 -1.379) 1.379 1.344 ( -0.158 0.000 -1.157) 1.168 1.478 ( 3.778 0.000 2.655) 4.618 1.667 ( -1.162 0.000 0.348) 1.213 1.699 ( 54.188 0.000 1.131) 54.200 1.962 ( 13.943 0.000 -4.639) 14.694 2.097 ( 29.558 0.000 -3.601) 29.776 2.107 ( 3.116 0.000 0.447) 3.148 2.447 ( -1.437 0.000 1.070) 1.792 2.571 ( -1.076 0.000 -3.277) 3.449 2.787 ( -3.495 0.000 -0.368) 3.514 2.877 ( -2.811 0.000 -4.757) 5.525 3.262 ( 2.571 0.000 1.122) 2.805 3.291 ( 10.806 0.000 -0.081) 10.806 3.426 ( 15.138 0.000 1.173) 15.183 3.515 ( 27.033 0.000 -1.798) 27.093 3.705 ( -0.747 0.000 6.251) 6.296 4.047 ( -0.383 0.000 -4.420) 4.437 4.191 ( 3.795 0.000 -0.177) 3.799 4.264 ( 11.034 0.000 0.770) 11.061 4.822 ( 5.330 0.000 3.438) 6.343 4.902 ( -5.179 0.000 0.401) 5.194 5.078 ( 0.932 0.000 -1.759) 1.991 5.188 ( 0.719 0.000 -6.698) 6.737 5.482 ( 6.831 0.000 3.890) 7.861 5.660 ( 5.669 0.000 -1.942) 5.992 6.479 ( -2.081 0.000 3.400) 3.987 6.560 ( 3.630 0.000 -0.988) 3.762 6.568 ( 4.073 0.000 2.173) 4.617 6.769 ( -1.814 0.000 -3.929) 4.327 7.180 ( 5.422 0.000 0.631) 5.458 7.215 ( 4.994 0.000 -0.661) 5.038 8.255 ( -2.628 0.000 -0.090) 2.630 8.287 ( -2.550 0.000 -1.049) 2.757 8.455 ( -1.968 0.000 4.005) 4.463 8.642 ( -2.573 0.000 -3.233) 4.132 10.755 ( -1.300 0.000 0.360) 1.349 10.773 ( -1.171 0.000 -0.323) 1.215 10.819 ( -0.292 0.000 0.989) 1.032 10.864 ( -0.201 0.000 -0.719) 0.747 11.611 ( -4.392 0.000 1.082) 4.524 11.649 ( -4.532 0.000 -0.491) 4.558 11.811 ( -5.594 0.000 1.888) 5.904 11.897 ( -6.934 0.000 -1.388) 7.071 12.058 ( -2.966 0.000 0.450) 3.000 12.085 ( -1.158 0.000 -0.511) 1.265 12.143 ( 0.475 0.000 0.324) 0.575 12.184 ( -0.815 0.000 -0.899) 1.214 12.275 ( -1.606 0.000 0.382) 1.651 12.305 ( -2.416 0.000 -0.581) 2.484 12.598 ( -1.915 0.000 0.080) 1.917 12.604 ( -2.062 0.000 -0.151) 2.068 12.663 ( -2.091 0.000 2.728) 3.437 12.782 ( -1.436 0.000 -2.708) 3.066 13.069 ( -3.293 0.000 0.508) 3.332 13.107 ( -5.066 0.000 -0.710) 5.116 13.162 ( -1.930 0.000 1.098) 2.221 13.210 ( -1.810 0.000 -0.823) 1.989 13.541 ( -2.091 0.000 3.594) 4.158 13.698 ( -2.305 0.000 -2.387) 3.318 13.810 ( -8.702 0.000 0.568) 8.720 13.862 ( -8.638 0.000 -1.563) 8.778 14.204 ( -8.196 0.000 3.177) 8.790 14.340 ( -9.127 0.000 -2.192) 9.387 ======================= Grid point 65 (23/60) ======================= q-point: ( 0.25 0.00 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 8.182 0.000 4.145) 9.172 0.674 ( 5.345 0.000 -3.602) 6.445 0.684 ( 11.149 0.000 6.099) 12.708 0.791 ( 4.794 0.000 2.480) 5.397 0.824 ( 2.683 0.000 0.927) 2.839 0.936 ( 5.907 0.000 4.712) 7.557 1.060 ( 1.733 0.000 0.456) 1.792 1.164 ( -0.376 0.000 -1.623) 1.666 1.260 ( 2.459 0.000 -0.241) 2.471 1.344 ( 0.304 0.000 -0.818) 0.873 1.490 ( 0.257 0.000 2.827) 2.838 1.631 ( -2.370 0.000 0.913) 2.540 1.969 ( -0.754 0.000 1.459) 1.643 2.071 ( 2.277 0.000 -0.340) 2.302 2.426 ( 1.565 0.000 -1.427) 2.118 2.520 ( -1.066 0.000 -3.699) 3.850 2.710 ( 2.088 0.000 -1.165) 2.391 2.821 ( 2.661 0.000 -5.366) 5.989 2.873 ( 37.970 0.000 0.085) 37.970 2.931 ( 24.542 0.000 -2.571) 24.676 3.267 ( -1.879 0.000 0.248) 1.895 3.288 ( -0.469 0.000 -0.583) 0.748 3.611 ( 6.024 0.000 3.642) 7.039 3.692 ( 1.184 0.000 0.572) 1.315 4.183 ( 5.856 0.000 5.216) 7.842 4.304 ( 39.190 0.000 -0.437) 39.192 4.440 ( 31.872 0.000 -2.181) 31.946 4.534 ( 15.979 0.000 -3.657) 16.392 4.841 ( 0.178 0.000 4.186) 4.190 4.907 ( 2.793 0.000 2.089) 3.488 5.101 ( 3.546 0.000 -0.007) 3.546 5.260 ( 8.590 0.000 -6.617) 10.843 5.631 ( 7.358 0.000 3.181) 8.016 5.803 ( 7.567 0.000 -2.849) 8.085 6.411 ( -3.543 0.000 5.446) 6.497 6.619 ( 1.297 0.000 -2.325) 2.662 6.674 ( 4.876 0.000 0.537) 4.906 6.748 ( -0.251 0.000 -2.429) 2.442 7.301 ( 6.386 0.000 0.514) 6.407 7.329 ( 6.308 0.000 -0.537) 6.331 8.181 ( -4.877 0.000 0.140) 4.879 8.217 ( -4.617 0.000 -1.051) 4.735 8.404 ( -3.132 0.000 3.565) 4.745 8.574 ( -4.090 0.000 -2.983) 5.062 10.722 ( -1.895 0.000 0.455) 1.949 10.745 ( -1.551 0.000 -0.414) 1.605 10.811 ( -0.541 0.000 0.962) 1.104 10.858 ( -0.374 0.000 -0.800) 0.883 11.506 ( -5.707 0.000 0.863) 5.772 11.535 ( -6.542 0.000 -0.372) 6.553 11.679 ( -6.881 0.000 1.542) 7.052 11.749 ( -7.066 0.000 -1.126) 7.155 11.981 ( -4.907 0.000 0.990) 5.006 12.033 ( -3.890 0.000 -0.916) 3.997 12.132 ( -1.697 0.000 0.283) 1.720 12.156 ( -2.320 0.000 -0.520) 2.377 12.239 ( -1.646 0.000 0.125) 1.651 12.252 ( -2.577 0.000 -0.260) 2.590 12.549 ( -3.676 0.000 -0.004) 3.676 12.554 ( -2.931 0.000 -0.258) 2.942 12.631 ( -1.015 0.000 2.242) 2.461 12.744 ( -2.357 0.000 -2.344) 3.324 12.960 ( -9.450 0.000 0.032) 9.450 12.974 ( -6.386 0.000 -1.001) 6.464 13.099 ( -4.317 0.000 1.479) 4.564 13.148 ( -4.907 0.000 -0.753) 4.964 13.482 ( -4.312 0.000 3.281) 5.418 13.607 ( -10.355 0.000 0.825) 10.388 13.631 ( -4.581 0.000 -2.142) 5.057 13.661 ( -10.586 0.000 -1.523) 10.695 14.020 ( -9.252 0.000 2.222) 9.515 14.122 ( -11.755 0.000 -1.738) 11.882 ======================= Grid point 66 (24/60) ======================= q-point: ( 0.38 0.00 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 4.996 0.000 2.261) 5.484 0.749 ( 2.584 0.000 -2.364) 3.502 0.824 ( 1.971 0.000 0.247) 1.986 0.870 ( 2.995 0.000 -2.055) 3.632 0.940 ( 9.535 0.000 3.237) 10.070 1.025 ( 3.236 0.000 3.338) 4.649 1.086 ( 0.780 0.000 0.191) 0.802 1.153 ( -1.274 0.000 -1.721) 2.141 1.333 ( 4.320 0.000 0.423) 4.341 1.358 ( 1.123 0.000 0.212) 1.143 1.494 ( 0.028 0.000 2.388) 2.389 1.580 ( -2.704 0.000 0.608) 2.771 1.971 ( 0.718 0.000 4.603) 4.659 2.103 ( 0.929 0.000 0.892) 1.288 2.496 ( -0.860 0.000 -2.393) 2.543 2.500 ( 5.851 0.000 -3.847) 7.002 2.685 ( -1.435 0.000 -0.028) 1.435 2.830 ( 0.803 0.000 -6.148) 6.200 3.057 ( -4.938 0.000 0.581) 4.972 3.068 ( -3.084 0.000 0.417) 3.112 3.186 ( -5.755 0.000 0.575) 5.784 3.372 ( -5.517 0.000 -8.223) 9.902 3.898 ( 18.420 0.000 4.101) 18.871 3.928 ( 16.167 0.000 1.533) 16.239 4.291 ( 8.079 0.000 9.885) 12.766 4.688 ( 1.279 0.000 -2.222) 2.564 4.823 ( -0.576 0.000 -2.016) 2.096 4.829 ( 10.124 0.000 -5.873) 11.704 5.134 ( 26.660 0.000 3.658) 26.909 5.228 ( 32.347 0.000 -0.254) 32.348 5.318 ( 18.857 0.000 3.985) 19.273 5.521 ( 16.092 0.000 -4.316) 16.660 5.743 ( 4.053 0.000 2.456) 4.739 5.895 ( 0.470 0.000 -3.058) 3.094 6.353 ( -2.644 0.000 5.273) 5.899 6.587 ( -4.711 0.000 -3.867) 6.095 6.711 ( -1.389 0.000 0.270) 1.415 6.735 ( -1.541 0.000 -0.499) 1.619 7.413 ( 4.817 0.000 0.546) 4.847 7.449 ( 5.648 0.000 -0.781) 5.702 8.072 ( -5.780 0.000 0.538) 5.805 8.116 ( -5.275 0.000 -1.019) 5.372 8.344 ( -2.683 0.000 3.070) 4.077 8.497 ( -3.334 0.000 -2.751) 4.322 10.688 ( -1.449 0.000 0.567) 1.556 10.718 ( -1.143 0.000 -0.571) 1.277 10.800 ( -0.502 0.000 1.009) 1.127 10.851 ( -0.346 0.000 -0.893) 0.958 11.412 ( -3.687 0.000 0.289) 3.699 11.422 ( -4.498 0.000 -0.117) 4.499 11.599 ( 0.058 0.000 1.810) 1.810 11.674 ( 0.348 0.000 -1.093) 1.147 11.861 ( -7.569 0.000 1.266) 7.674 11.932 ( -6.864 0.000 -1.302) 6.987 12.088 ( -2.328 0.000 0.137) 2.332 12.096 ( -3.158 0.000 -0.158) 3.162 12.227 ( 0.731 0.000 0.015) 0.731 12.227 ( 0.564 0.000 0.005) 0.564 12.441 ( -7.768 0.000 0.045) 7.768 12.448 ( -8.302 0.000 -0.201) 8.304 12.632 ( 0.908 0.000 1.084) 1.414 12.692 ( -2.655 0.000 -1.065) 2.860 12.807 ( -3.840 0.000 0.788) 3.920 12.866 ( -3.022 0.000 -1.649) 3.443 13.008 ( -4.784 0.000 -0.353) 4.797 13.010 ( -8.961 0.000 -0.295) 8.965 13.357 ( -6.876 0.000 3.285) 7.620 13.483 ( -2.813 0.000 1.305) 3.101 13.493 ( -5.564 0.000 -2.074) 5.938 13.545 ( -3.752 0.000 -1.013) 3.886 13.886 ( -4.299 0.000 0.821) 4.377 13.935 ( -6.659 0.000 -1.010) 6.735 ======================= Grid point 67 (25/60) ======================= q-point: (-0.50 0.00 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 0.000 1.794) 1.794 0.775 ( 0.000 0.000 -1.843) 1.843 0.837 ( 0.000 0.000 0.233) 0.233 0.900 ( 0.000 0.000 -2.957) 2.957 1.059 ( 0.000 0.000 2.722) 2.722 1.091 ( 0.000 0.000 -0.057) 0.057 1.092 ( 0.000 0.000 0.324) 0.324 1.094 ( -0.000 0.000 -0.801) 0.801 1.375 ( 0.000 0.000 1.541) 1.541 1.386 ( 0.000 0.000 0.719) 0.719 1.491 ( 0.000 0.000 1.263) 1.263 1.546 ( 0.000 0.000 -0.395) 0.395 1.981 ( 0.000 0.000 6.313) 6.313 2.111 ( 0.000 0.000 1.576) 1.576 2.489 ( 0.000 0.000 -1.280) 1.280 2.584 ( 0.000 0.000 -5.186) 5.186 2.664 ( 0.000 0.000 0.842) 0.842 2.841 ( 0.000 0.000 -6.808) 6.808 3.002 ( 0.000 0.000 0.554) 0.554 3.029 ( 0.000 0.000 0.374) 0.374 3.110 ( 0.000 0.000 0.432) 0.432 3.271 ( 0.000 0.000 -6.619) 6.619 4.056 ( 0.000 0.000 2.558) 2.558 4.083 ( 0.000 0.000 1.429) 1.429 4.429 ( 0.000 0.000 11.042) 11.042 4.687 ( 0.000 0.000 1.381) 1.381 4.788 ( 0.000 0.000 -3.020) 3.020 4.914 ( 0.000 0.000 -8.835) 8.835 5.476 ( -0.000 0.000 3.894) 3.894 5.526 ( 0.000 0.000 5.058) 5.058 5.670 ( 0.000 0.000 -3.030) 3.030 5.721 ( 0.000 0.000 -2.970) 2.970 5.803 ( 0.000 0.000 0.365) 0.365 5.818 ( -0.000 0.000 -0.106) 0.106 6.315 ( 0.000 0.000 3.736) 3.736 6.499 ( 0.000 0.000 -3.193) 3.193 6.673 ( 0.000 0.000 0.420) 0.420 6.711 ( 0.000 0.000 -0.888) 0.888 7.467 ( 0.000 0.000 0.670) 0.670 7.516 ( 0.000 0.000 -1.172) 1.172 8.001 ( 0.000 0.000 0.892) 0.892 8.052 ( 0.000 0.000 -1.025) 1.025 8.315 ( 0.000 0.000 2.875) 2.875 8.462 ( 0.000 0.000 -2.671) 2.671 10.672 ( 0.000 0.000 0.618) 0.618 10.706 ( 0.000 0.000 -0.644) 0.644 10.795 ( 0.000 0.000 1.038) 1.038 10.847 ( 0.000 0.000 -0.930) 0.930 11.373 ( 0.000 0.000 0.083) 0.083 11.376 ( 0.000 0.000 -0.027) 0.027 11.667 ( 0.000 0.000 2.859) 2.859 11.720 ( -0.000 0.000 0.409) 0.409 11.743 ( 0.000 0.000 -0.466) 0.466 11.797 ( 0.000 0.000 -2.029) 2.029 12.062 ( 0.000 0.000 0.025) 0.025 12.062 ( 0.000 0.000 -0.010) 0.010 12.272 ( 0.000 0.000 0.310) 0.310 12.284 ( 0.000 0.000 -0.111) 0.111 12.296 ( -0.000 0.000 0.066) 0.066 12.307 ( 0.000 0.000 -0.346) 0.346 12.643 ( 0.000 0.000 0.379) 0.379 12.664 ( 0.000 0.000 -0.374) 0.374 12.826 ( 0.000 0.000 1.518) 1.518 12.852 ( 0.000 0.000 -0.023) 0.023 12.861 ( -0.000 0.000 -0.336) 0.336 12.944 ( 0.000 0.000 -3.524) 3.524 13.285 ( 0.000 0.000 4.127) 4.127 13.442 ( 0.000 0.000 -2.339) 2.339 13.458 ( 0.000 0.000 1.173) 1.173 13.506 ( 0.000 0.000 -0.592) 0.592 13.845 ( 0.000 0.000 0.277) 0.277 13.871 ( 0.000 0.000 -0.643) 0.643 ======================= Grid point 72 (26/60) ======================= q-point: ( 0.00 0.14 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 -0.284 1.735) 1.758 0.298 ( 0.000 1.260 3.008) 3.261 0.490 ( 0.000 7.692 12.189) 14.413 0.637 ( 0.000 2.053 5.495) 5.866 0.740 ( 0.000 -0.048 -0.711) 0.713 0.812 ( 0.000 8.953 10.268) 13.623 0.889 ( 0.000 2.815 9.464) 9.874 1.013 ( 0.000 -0.219 5.204) 5.209 1.178 ( 0.000 -0.498 -1.207) 1.306 1.233 ( 0.000 0.926 1.649) 1.891 1.388 ( 0.000 2.254 0.546) 2.319 1.498 ( 0.000 1.245 -11.563) 11.630 1.503 ( 0.000 0.533 3.112) 3.157 1.711 ( 0.000 1.594 0.138) 1.600 1.981 ( 0.000 -3.963 0.324) 3.976 2.107 ( 0.000 -0.355 -0.079) 0.364 2.467 ( 0.000 0.116 0.799) 0.808 2.661 ( 0.000 1.140 -9.019) 9.091 2.804 ( 0.000 -2.462 -0.990) 2.653 2.979 ( 0.000 1.506 -8.000) 8.140 3.024 ( 0.000 0.327 1.373) 1.411 3.098 ( 0.000 -0.862 -1.536) 1.762 3.285 ( 0.000 0.520 2.882) 2.928 3.366 ( 0.000 -0.079 -0.701) 0.705 3.750 ( 0.000 -1.320 5.054) 5.223 4.088 ( 0.000 -0.954 3.388) 3.520 4.110 ( 0.000 -0.002 -9.580) 9.580 4.155 ( 0.000 0.719 1.694) 1.840 4.753 ( 0.000 0.147 7.746) 7.748 4.959 ( 0.000 -5.468 0.194) 5.471 5.013 ( 0.000 0.198 -3.393) 3.398 5.143 ( 0.000 -3.529 -6.848) 7.704 5.392 ( 0.000 -1.473 5.104) 5.312 5.604 ( 0.000 -0.129 -2.221) 2.225 6.475 ( 0.000 0.967 1.098) 1.463 6.537 ( 0.000 1.634 -1.227) 2.043 6.548 ( 0.000 -0.894 5.262) 5.337 6.806 ( 0.000 0.145 -4.971) 4.973 7.123 ( 0.000 0.286 0.635) 0.696 7.159 ( 0.000 -0.096 -0.700) 0.706 8.270 ( 0.000 -0.937 -0.115) 0.944 8.304 ( 0.000 -0.757 -1.135) 1.364 8.484 ( 0.000 0.687 4.425) 4.478 8.688 ( 0.000 1.762 -3.536) 3.951 10.756 ( 0.000 -0.987 0.524) 1.117 10.784 ( 0.000 -0.253 -0.523) 0.581 10.812 ( 0.000 -0.744 1.107) 1.334 10.864 ( 0.000 -0.509 -1.072) 1.186 11.659 ( 0.000 0.283 1.121) 1.156 11.701 ( 0.000 0.448 -0.618) 0.763 11.869 ( 0.000 -0.023 2.256) 2.256 11.977 ( 0.000 -0.037 -1.867) 1.868 12.087 ( 0.000 0.100 0.035) 0.106 12.089 ( 0.000 0.199 -0.020) 0.200 12.146 ( 0.000 1.197 0.992) 1.555 12.206 ( 0.000 1.088 -1.202) 1.621 12.292 ( 0.000 0.091 0.846) 0.851 12.335 ( 0.000 0.304 -0.768) 0.826 12.625 ( 0.000 0.392 -0.006) 0.392 12.627 ( 0.000 0.173 -0.093) 0.197 12.662 ( 0.000 -1.727 2.900) 3.375 12.791 ( 0.000 -0.587 -2.878) 2.937 13.108 ( 0.000 0.474 0.966) 1.076 13.157 ( 0.000 0.075 -0.790) 0.794 13.181 ( 0.000 0.204 0.895) 0.918 13.228 ( 0.000 0.073 -0.875) 0.878 13.563 ( 0.000 0.029 3.390) 3.390 13.714 ( 0.000 -0.560 -2.355) 2.421 13.899 ( 0.000 -0.174 0.668) 0.690 13.951 ( 0.000 -0.070 -1.392) 1.394 14.301 ( 0.000 1.018 2.776) 2.957 14.424 ( 0.000 -0.994 -2.085) 2.310 ======================= Grid point 73 (27/60) ======================= q-point: ( 0.12 0.14 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 7.297 0.954 2.356) 7.727 0.484 ( 10.186 -2.155 -2.785) 10.777 0.552 ( 7.600 6.279 7.801) 12.571 0.747 ( 2.475 1.393 1.082) 3.040 0.767 ( 2.466 -0.555 0.176) 2.533 0.855 ( 4.571 4.852 5.700) 8.771 1.019 ( 0.788 -0.452 4.876) 4.960 1.172 ( -0.383 -0.353 -1.332) 1.430 1.235 ( 0.674 1.421 2.215) 2.716 1.379 ( 0.103 2.309 0.787) 2.441 1.486 ( 2.708 0.698 2.703) 3.889 1.678 ( 23.745 1.394 2.636) 23.932 1.704 ( 29.318 0.573 1.406) 29.357 1.934 ( 7.874 -2.427 -2.182) 8.524 2.061 ( 23.273 -1.366 -3.097) 23.518 2.123 ( 15.773 0.481 -1.037) 15.815 2.446 ( -1.629 0.033 0.057) 1.631 2.597 ( -4.509 -0.059 -5.733) 7.294 2.761 ( -2.419 -1.504 -0.589) 2.909 2.902 ( -3.370 1.339 -5.739) 6.789 3.256 ( 3.752 -0.459 1.208) 3.968 3.296 ( 9.913 0.340 -0.483) 9.931 3.426 ( 15.602 -0.016 1.323) 15.658 3.517 ( 25.700 0.059 -1.951) 25.774 3.697 ( 0.173 -0.806 6.293) 6.347 4.041 ( -0.148 -0.559 -4.415) 4.452 4.181 ( 3.544 -0.830 -0.106) 3.641 4.270 ( 10.645 0.345 0.331) 10.656 4.805 ( 4.656 -1.085 4.846) 6.807 4.869 ( -5.383 -3.719 0.797) 6.591 5.048 ( 0.853 -2.184 -1.984) 3.071 5.151 ( 0.961 -3.286 -6.707) 7.530 5.469 ( 7.115 -1.053 4.123) 8.291 5.662 ( 5.990 0.241 -2.419) 6.464 6.467 ( -2.893 -0.911 4.194) 5.176 6.572 ( 4.366 0.849 0.877) 4.533 6.580 ( 3.807 1.302 -0.073) 4.024 6.776 ( -2.078 0.216 -4.333) 4.810 7.182 ( 5.344 0.193 0.603) 5.381 7.214 ( 5.069 -0.032 -0.625) 5.108 8.245 ( -2.525 -0.835 -0.071) 2.661 8.279 ( -2.525 -0.745 -1.107) 2.856 8.463 ( -2.028 0.668 4.261) 4.766 8.660 ( -2.771 1.590 -3.401) 4.666 10.742 ( -1.366 -1.049 0.564) 1.812 10.770 ( -1.242 -0.383 -0.458) 1.378 10.813 ( -0.096 -0.514 0.949) 1.084 10.860 ( -0.316 -0.496 -0.875) 1.055 11.614 ( -4.375 0.285 1.106) 4.522 11.655 ( -4.569 0.423 -0.574) 4.624 11.810 ( -5.618 -0.048 1.882) 5.925 11.897 ( -6.917 -0.023 -1.403) 7.058 12.063 ( -2.699 0.479 0.460) 2.780 12.089 ( -0.925 0.320 -0.510) 1.104 12.150 ( 0.112 0.683 0.582) 0.904 12.195 ( -1.110 0.881 -0.916) 1.688 12.273 ( -1.779 -0.117 0.606) 1.883 12.307 ( -2.547 0.161 -0.636) 2.630 12.601 ( -2.002 0.268 0.056) 2.021 12.605 ( -2.066 0.120 -0.116) 2.073 12.650 ( -1.058 -0.785 2.594) 2.910 12.777 ( -1.349 -0.475 -2.817) 3.159 13.073 ( -3.416 0.374 0.510) 3.474 13.107 ( -5.067 0.065 -0.599) 5.103 13.165 ( -1.971 0.209 1.026) 2.232 13.211 ( -1.833 0.041 -0.801) 2.001 13.542 ( -2.120 0.026 3.411) 4.016 13.693 ( -2.224 -0.478 -2.329) 3.255 13.809 ( -8.671 -0.154 0.695) 8.700 13.862 ( -8.578 -0.012 -1.427) 8.695 14.215 ( -8.209 1.004 2.587) 8.666 14.330 ( -9.041 -0.892 -1.922) 9.286 ======================= Grid point 74 (28/60) ======================= q-point: ( 0.25 0.14 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 7.230 0.731 2.542) 7.698 0.635 ( 5.865 -2.317 -2.051) 6.631 0.736 ( 9.561 3.757 2.887) 10.671 0.796 ( 2.778 -0.025 0.418) 2.809 0.820 ( 3.253 -0.522 0.510) 3.334 0.958 ( 5.174 1.506 1.458) 5.582 1.041 ( 1.333 -1.164 3.515) 3.935 1.167 ( -0.035 -0.019 -1.911) 1.911 1.272 ( 3.360 2.854 3.428) 5.584 1.380 ( 0.373 2.421 0.625) 2.528 1.494 ( 0.376 0.542 2.557) 2.641 1.652 ( -2.278 1.712 0.963) 3.008 1.924 ( -0.452 -3.520 1.894) 4.023 2.071 ( 1.172 -0.549 -0.459) 1.373 2.422 ( 0.922 -0.202 -2.231) 2.423 2.495 ( -2.363 -2.253 -3.376) 4.697 2.711 ( 0.654 -0.149 -0.795) 1.041 2.817 ( 17.746 -0.270 -2.673) 17.948 2.866 ( 26.119 -0.489 -2.245) 26.220 2.928 ( 22.361 -0.244 -3.048) 22.569 3.260 ( -2.281 -0.571 0.511) 2.407 3.301 ( 0.166 1.029 -1.098) 1.514 3.605 ( 6.492 -0.566 3.638) 7.464 3.697 ( 1.525 0.476 0.158) 1.605 4.166 ( 5.312 -1.500 5.570) 7.842 4.304 ( 39.186 -0.042 -0.442) 39.189 4.434 ( 31.626 -0.454 -2.361) 31.718 4.529 ( 14.712 -0.502 -4.273) 15.329 4.797 ( 0.298 -4.299 4.137) 5.974 4.883 ( 2.330 -2.286 1.877) 3.765 5.080 ( 4.310 -1.542 0.519) 4.607 5.239 ( 10.089 -1.730 -6.315) 12.028 5.622 ( 7.433 -0.788 3.416) 8.218 5.807 ( 7.488 0.309 -3.108) 8.113 6.396 ( -3.517 -1.280 5.864) 6.957 6.627 ( 0.608 0.533 -2.801) 2.915 6.684 ( 4.840 0.897 0.669) 4.968 6.757 ( 0.211 0.862 -2.295) 2.460 7.302 ( 6.396 0.129 0.538) 6.420 7.330 ( 6.409 0.116 -0.534) 6.432 8.174 ( -4.727 -0.598 0.099) 4.766 8.208 ( -4.609 -0.744 -1.040) 4.783 8.411 ( -3.197 0.588 3.733) 4.950 8.587 ( -4.388 1.155 -3.081) 5.484 10.708 ( -1.930 -1.150 0.654) 2.341 10.741 ( -1.612 -0.488 -0.568) 1.777 10.807 ( -0.469 -0.329 0.892) 1.060 10.853 ( -0.392 -0.501 -0.827) 1.043 11.509 ( -5.655 0.332 0.885) 5.733 11.540 ( -6.535 0.420 -0.415) 6.562 11.678 ( -6.919 -0.107 1.566) 7.095 11.750 ( -7.005 0.030 -1.153) 7.099 11.988 ( -4.990 0.611 1.019) 5.129 12.041 ( -3.776 0.670 -0.935) 3.947 12.135 ( -1.746 0.319 0.366) 1.812 12.161 ( -2.521 0.434 -0.509) 2.608 12.234 ( -1.793 -0.402 0.282) 1.859 12.251 ( -2.727 -0.100 -0.314) 2.747 12.549 ( -3.685 0.039 -0.000) 3.685 12.556 ( -3.059 0.189 -0.306) 3.080 12.629 ( -0.725 -0.143 2.080) 2.208 12.742 ( -2.192 -0.232 -2.388) 3.250 12.959 ( -9.333 -0.105 0.112) 9.334 12.977 ( -6.825 0.175 -1.024) 6.903 13.099 ( -4.421 0.053 1.465) 4.658 13.149 ( -4.891 0.021 -0.746) 4.948 13.482 ( -4.352 0.019 3.225) 5.417 13.605 ( -9.997 -0.212 0.694) 10.023 13.629 ( -4.732 -0.179 -1.918) 5.110 13.660 ( -10.659 -0.058 -1.483) 10.762 14.029 ( -9.411 0.819 1.837) 9.624 14.116 ( -11.509 -0.565 -1.506) 11.621 ======================= Grid point 75 (29/60) ======================= q-point: ( 0.38 0.14 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 4.589 -0.166 1.720) 4.904 0.720 ( 2.973 -2.195 -1.802) 4.111 0.822 ( 1.208 -0.262 0.116) 1.242 0.857 ( 2.297 -1.211 -1.208) 2.864 0.950 ( 8.054 0.799 1.985) 8.333 1.042 ( 3.138 0.078 0.543) 3.186 1.064 ( 1.169 -0.693 1.611) 2.107 1.164 ( -0.718 0.504 -2.520) 2.669 1.352 ( 4.015 3.164 3.275) 6.071 1.397 ( 1.363 2.444 0.939) 2.951 1.509 ( 1.039 1.437 1.717) 2.468 1.603 ( -2.626 2.154 0.643) 3.457 1.923 ( 0.095 -4.082 5.273) 6.669 2.088 ( 0.634 -1.337 0.399) 1.532 2.458 ( 0.495 -2.833 -2.752) 3.981 2.493 ( 4.645 -1.207 -3.839) 6.146 2.687 ( -1.641 -0.107 0.422) 1.698 2.829 ( -0.562 -0.216 -5.421) 5.455 3.036 ( -4.348 -1.343 0.414) 4.570 3.081 ( -3.037 0.636 -0.523) 3.147 3.178 ( -5.688 -0.705 0.854) 5.794 3.382 ( -4.877 0.870 -8.609) 9.933 3.894 ( 17.484 -0.373 4.142) 17.972 3.930 ( 16.401 0.119 1.569) 16.476 4.272 ( 8.339 -1.706 10.038) 13.161 4.630 ( -0.674 -5.351 -1.366) 5.564 4.782 ( -1.145 -3.583 -2.468) 4.499 4.822 ( 10.409 -0.601 -7.387) 12.778 5.129 ( 27.269 -0.463 3.295) 27.472 5.224 ( 32.520 -0.373 -0.301) 32.523 5.306 ( 18.988 -0.919 4.972) 19.650 5.527 ( 17.173 0.611 -4.280) 17.709 5.736 ( 4.330 -0.608 2.592) 5.083 5.895 ( 0.261 0.014 -3.192) 3.203 6.339 ( -2.581 -1.230 5.804) 6.470 6.589 ( -4.542 0.141 -3.957) 6.025 6.720 ( -1.578 0.758 0.307) 1.777 6.748 ( -1.677 1.153 -0.675) 2.145 7.415 ( 4.889 0.201 0.606) 4.931 7.453 ( 5.805 0.350 -0.797) 5.870 8.068 ( -5.751 -0.430 0.454) 5.785 8.107 ( -5.278 -0.736 -0.972) 5.416 8.349 ( -2.729 0.491 3.146) 4.193 8.505 ( -3.558 0.689 -2.774) 4.564 10.673 ( -1.444 -1.192 0.737) 2.012 10.712 ( -1.196 -0.570 -0.722) 1.509 10.797 ( -0.482 -0.258 0.926) 1.075 10.846 ( -0.346 -0.497 -0.901) 1.085 11.415 ( -3.754 0.346 0.333) 3.785 11.428 ( -4.404 0.506 -0.163) 4.436 11.598 ( 0.129 -0.098 1.901) 1.908 11.676 ( 0.452 0.180 -1.130) 1.230 11.865 ( -7.715 0.389 1.337) 7.839 11.940 ( -6.926 0.713 -1.375) 7.097 12.090 ( -2.350 0.251 0.151) 2.368 12.099 ( -3.184 0.236 -0.136) 3.196 12.219 ( 0.672 -0.582 0.119) 0.897 12.224 ( 0.493 -0.327 -0.062) 0.595 12.440 ( -7.942 -0.091 0.031) 7.943 12.447 ( -8.511 -0.117 -0.206) 8.514 12.634 ( 1.103 0.209 1.018) 1.515 12.692 ( -2.560 0.029 -1.040) 2.764 12.806 ( -3.854 -0.116 0.757) 3.929 12.862 ( -3.123 -0.286 -1.604) 3.523 13.004 ( -6.408 -0.187 -0.219) 6.415 13.014 ( -7.396 0.157 -0.474) 7.413 13.354 ( -6.965 -0.186 3.348) 7.730 13.484 ( -2.735 0.075 1.133) 2.961 13.493 ( -5.520 -0.043 -1.969) 5.861 13.543 ( -3.791 -0.196 -1.018) 3.930 13.892 ( -4.410 0.547 0.677) 4.495 13.934 ( -6.449 -0.121 -0.876) 6.510 ======================= Grid point 76 (30/60) ======================= q-point: (-0.50 0.14 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 -0.473 1.337) 1.419 0.750 ( 0.000 -2.039 -1.561) 2.568 0.832 ( 0.000 -0.444 0.244) 0.507 0.880 ( 0.000 -1.639 -1.956) 2.552 1.046 ( -0.000 -0.760 2.933) 3.030 1.049 ( 0.000 -2.140 0.831) 2.296 1.116 ( -0.000 1.478 -0.419) 1.536 1.131 ( 0.000 1.331 -3.322) 3.579 1.389 ( 0.000 1.934 3.827) 4.288 1.428 ( 0.000 3.320 1.019) 3.473 1.518 ( 0.000 2.277 0.971) 2.475 1.571 ( 0.000 2.553 -0.501) 2.602 1.922 ( 0.000 -5.047 6.392) 8.144 2.095 ( 0.000 -1.434 1.127) 1.824 2.471 ( 0.000 -1.832 -1.785) 2.557 2.569 ( -0.000 -1.399 -4.423) 4.639 2.653 ( 0.000 -1.006 1.009) 1.425 2.819 ( 0.000 -1.993 -5.592) 5.937 2.988 ( 0.000 -0.963 0.500) 1.085 3.045 ( 0.000 1.100 -0.824) 1.375 3.103 ( 0.000 -0.527 0.726) 0.897 3.291 ( 0.000 1.620 -7.294) 7.472 4.042 ( 0.000 -1.269 2.977) 3.236 4.086 ( 0.000 0.249 1.451) 1.472 4.419 ( 0.000 -0.808 11.131) 11.160 4.615 ( 0.000 -6.484 0.935) 6.551 4.739 ( -0.000 -4.472 -3.874) 5.917 4.910 ( 0.000 -0.401 -9.104) 9.113 5.461 ( -0.000 -1.252 4.505) 4.675 5.526 ( 0.000 0.005 5.436) 5.436 5.672 ( 0.000 0.133 -3.168) 3.171 5.726 ( 0.000 0.510 -2.491) 2.542 5.802 ( 0.000 -0.295 -0.128) 0.322 5.822 ( 0.000 0.417 -0.267) 0.495 6.302 ( 0.000 -1.249 4.412) 4.586 6.505 ( -0.000 0.550 -3.272) 3.318 6.678 ( 0.000 0.520 0.429) 0.675 6.721 ( 0.000 0.878 -1.126) 1.428 7.470 ( 0.000 0.286 0.756) 0.808 7.522 ( 0.000 0.560 -1.207) 1.331 7.996 ( 0.000 -0.465 0.808) 0.932 8.044 ( 0.000 -0.758 -0.980) 1.239 8.320 ( 0.000 0.450 2.910) 2.944 8.468 ( 0.000 0.486 -2.661) 2.705 10.658 ( 0.000 -1.194 0.770) 1.421 10.700 ( 0.000 -0.611 -0.790) 0.999 10.792 ( 0.000 -0.243 0.948) 0.979 10.842 ( 0.000 -0.494 -0.938) 1.060 11.376 ( -0.000 0.303 0.189) 0.357 11.384 ( 0.000 0.566 -0.117) 0.578 11.668 ( 0.000 0.047 3.031) 3.031 11.721 ( -0.000 0.114 0.478) 0.491 11.747 ( 0.000 0.311 -0.522) 0.608 11.805 ( -0.000 0.703 -2.153) 2.265 12.064 ( 0.000 0.206 0.044) 0.211 12.065 ( 0.000 0.248 -0.013) 0.249 12.265 ( 0.000 -0.645 0.366) 0.742 12.279 ( 0.000 -0.398 -0.168) 0.432 12.292 ( 0.000 -0.289 0.075) 0.298 12.303 ( 0.000 -0.322 -0.327) 0.459 12.647 ( 0.000 0.360 0.337) 0.492 12.666 ( 0.000 0.153 -0.338) 0.372 12.824 ( 0.000 -0.144 1.480) 1.488 12.844 ( -0.000 -0.501 0.233) 0.553 12.865 ( -0.000 0.203 -0.564) 0.600 12.943 ( 0.000 -0.130 -3.591) 3.593 13.282 ( 0.000 -0.248 4.216) 4.223 13.442 ( 0.000 -0.015 -2.370) 2.370 13.460 ( 0.000 0.165 1.060) 1.072 13.503 ( -0.000 -0.260 -0.529) 0.589 13.851 ( 0.000 0.451 0.202) 0.495 13.872 ( 0.000 0.069 -0.559) 0.563 ======================= Grid point 81 (31/60) ======================= q-point: ( 0.00 0.29 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 0.000 0.527 1.615) 1.699 0.319 ( 0.000 0.578 0.372) 0.687 0.674 ( 0.000 1.167 1.980) 2.298 0.686 ( 0.000 9.298 3.626) 9.980 0.740 ( 0.000 0.022 -0.821) 0.822 0.890 ( 0.000 -0.330 -2.082) 2.108 0.970 ( 0.000 4.422 10.773) 11.645 1.013 ( 0.000 -1.147 5.406) 5.526 1.170 ( 0.000 -0.167 -1.656) 1.664 1.333 ( 0.000 6.394 9.828) 11.725 1.463 ( 0.000 6.774 1.829) 7.017 1.517 ( 0.000 0.580 2.331) 2.402 1.530 ( 0.000 1.562 -10.328) 10.446 1.735 ( 0.000 0.673 -0.400) 0.783 1.923 ( 0.000 -1.045 1.653) 1.956 2.079 ( 0.000 -2.610 0.972) 2.785 2.470 ( 0.000 -0.177 -0.989) 1.005 2.611 ( 0.000 -4.632 -5.533) 7.216 2.767 ( 0.000 -1.219 -0.079) 1.222 2.991 ( 0.000 0.234 -7.914) 7.917 3.033 ( 0.000 0.519 0.797) 0.951 3.077 ( 0.000 -1.036 -1.015) 1.450 3.300 ( 0.000 0.871 2.285) 2.446 3.359 ( 0.000 -0.592 -0.366) 0.696 3.717 ( 0.000 -1.628 5.570) 5.803 4.063 ( 0.000 -1.418 3.052) 3.366 4.109 ( 0.000 -0.069 -10.415) 10.415 4.161 ( 0.000 -0.277 0.602) 0.663 4.759 ( 0.000 0.366 8.086) 8.094 4.819 ( 0.000 -6.980 1.011) 7.053 5.018 ( 0.000 0.196 -3.196) 3.202 5.053 ( 0.000 -4.488 -7.320) 8.587 5.359 ( 0.000 -1.481 5.790) 5.976 5.606 ( 0.000 0.246 -3.407) 3.416 6.498 ( 0.000 1.114 1.326) 1.732 6.527 ( 0.000 -0.999 5.728) 5.814 6.577 ( 0.000 1.883 -1.602) 2.472 6.794 ( 0.000 -1.001 -4.586) 4.694 7.131 ( 0.000 0.414 0.474) 0.629 7.157 ( 0.000 -0.016 -0.507) 0.507 8.248 ( 0.000 -0.976 -0.085) 0.980 8.285 ( 0.000 -0.917 -1.235) 1.538 8.500 ( 0.000 0.752 5.034) 5.090 8.729 ( 0.000 1.898 -3.939) 4.372 10.733 ( 0.000 -1.065 0.797) 1.330 10.775 ( 0.000 -0.505 -0.783) 0.932 10.797 ( 0.000 -0.649 1.059) 1.242 10.846 ( 0.000 -1.091 -0.820) 1.364 11.670 ( 0.000 0.730 0.999) 1.237 11.708 ( 0.000 0.105 -0.551) 0.561 11.868 ( 0.000 -0.045 2.150) 2.150 11.976 ( 0.000 -0.027 -1.954) 1.954 12.090 ( 0.000 0.118 0.087) 0.146 12.094 ( 0.000 0.255 -0.066) 0.263 12.178 ( 0.000 1.680 0.955) 1.932 12.231 ( 0.000 1.154 -0.937) 1.486 12.294 ( 0.000 0.160 0.947) 0.961 12.342 ( 0.000 0.323 -0.823) 0.884 12.629 ( 0.000 0.158 0.067) 0.172 12.636 ( 0.000 0.552 -0.185) 0.583 12.640 ( 0.000 -0.521 2.325) 2.382 12.776 ( 0.000 -0.703 -3.113) 3.191 13.120 ( 0.000 0.615 0.879) 1.073 13.158 ( 0.000 0.065 -0.548) 0.552 13.186 ( 0.000 0.288 0.811) 0.861 13.229 ( 0.000 0.072 -0.815) 0.818 13.563 ( 0.000 -0.015 3.085) 3.085 13.700 ( 0.000 -0.662 -2.172) 2.271 13.895 ( 0.000 -0.144 0.894) 0.905 13.951 ( 0.000 -0.042 -1.209) 1.209 14.329 ( 0.000 1.415 1.423) 2.007 14.398 ( 0.000 -1.338 -1.233) 1.819 ======================= Grid point 82 (32/60) ======================= q-point: ( 0.12 0.29 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 7.803 0.612 1.029) 7.894 0.441 ( 8.359 -1.462 -1.358) 8.594 0.723 ( 4.137 7.637 2.324) 8.991 0.749 ( 2.683 -0.107 0.212) 2.694 0.762 ( 1.572 0.227 -0.421) 1.644 0.898 ( 1.571 -0.768 -1.959) 2.626 1.009 ( 0.158 -1.223 4.965) 5.116 1.165 ( -0.424 -0.354 -1.974) 2.049 1.336 ( 1.981 6.180 9.204) 11.262 1.450 ( 0.582 5.847 2.303) 6.311 1.504 ( 1.201 1.025 1.550) 2.213 1.712 ( 22.836 -0.183 0.753) 22.850 1.725 ( 25.299 2.736 3.045) 25.628 1.892 ( 6.125 -0.761 1.390) 6.327 2.039 ( 14.813 -1.337 -1.864) 14.990 2.124 ( 27.255 -0.265 -2.138) 27.340 2.446 ( -1.929 -0.473 -1.768) 2.659 2.548 ( -4.960 -3.618 -3.738) 7.188 2.734 ( -1.896 -1.067 -0.227) 2.187 2.919 ( -2.841 0.444 -6.491) 7.100 3.248 ( 4.362 -0.248 1.277) 4.552 3.300 ( 9.057 -0.010 -0.973) 9.109 3.425 ( 17.060 -0.082 1.430) 17.120 3.514 ( 22.342 -0.317 -2.088) 22.442 3.675 ( 2.724 -1.090 6.587) 7.211 4.024 ( -0.121 -1.111 -3.893) 4.051 4.163 ( 3.117 -0.745 -1.282) 3.452 4.271 ( 10.345 -0.341 -0.534) 10.365 4.749 ( -5.642 -6.671 1.500) 8.865 4.786 ( 2.811 -0.841 5.348) 6.100 5.013 ( 0.073 -1.077 -1.948) 2.227 5.072 ( 1.975 -3.690 -6.385) 7.635 5.446 ( 7.670 -1.024 4.592) 8.998 5.669 ( 6.224 0.375 -3.334) 7.070 6.447 ( -4.095 -0.945 5.143) 6.642 6.592 ( 5.495 0.991 1.810) 5.869 6.610 ( 2.678 1.279 -1.655) 3.398 6.773 ( -1.139 -0.315 -4.097) 4.264 7.188 ( 5.215 0.343 0.491) 5.249 7.214 ( 5.166 -0.022 -0.477) 5.188 8.226 ( -2.306 -0.880 -0.084) 2.469 8.260 ( -2.527 -0.914 -1.159) 2.927 8.479 ( -2.062 0.746 4.763) 5.244 8.697 ( -3.155 1.728 -3.751) 5.197 10.718 ( -1.483 -1.123 0.828) 2.037 10.758 ( -1.441 -0.713 -0.568) 1.705 10.802 ( 0.195 -0.410 0.721) 0.852 10.844 ( -0.197 -0.985 -0.746) 1.252 11.624 ( -4.386 0.704 0.998) 4.553 11.662 ( -4.562 0.122 -0.504) 4.591 11.809 ( -5.672 -0.064 1.813) 5.955 11.896 ( -6.884 -0.007 -1.472) 7.040 12.074 ( -2.232 0.510 0.369) 2.319 12.096 ( -0.472 0.294 -0.476) 0.732 12.171 ( -0.741 1.217 0.807) 1.637 12.216 ( -1.538 1.008 -0.744) 1.984 12.272 ( -2.101 0.009 0.765) 2.235 12.310 ( -2.881 0.126 -0.667) 2.960 12.606 ( -2.134 0.167 0.033) 2.141 12.609 ( -2.055 0.224 0.026) 2.067 12.640 ( -0.540 -0.174 1.834) 1.920 12.765 ( -1.114 -0.595 -2.968) 3.225 13.083 ( -3.644 0.486 0.485) 3.708 13.109 ( -5.110 0.042 -0.377) 5.124 13.170 ( -2.061 0.294 0.867) 2.255 13.212 ( -1.892 0.033 -0.751) 2.036 13.542 ( -2.110 -0.013 3.154) 3.795 13.681 ( -2.023 -0.555 -2.171) 3.019 13.805 ( -8.650 -0.148 0.881) 8.696 13.861 ( -8.619 -0.078 -1.249) 8.710 14.242 ( -8.351 1.342 1.350) 8.565 14.307 ( -8.725 -1.168 -1.166) 8.880 ======================= Grid point 83 (33/60) ======================= q-point: ( 0.25 0.29 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 6.599 0.479 1.055) 6.700 0.587 ( 6.058 -2.052 -1.435) 6.555 0.786 ( 2.246 -0.807 0.610) 2.464 0.790 ( 1.541 -0.113 -0.049) 1.546 0.847 ( 6.723 4.070 0.943) 7.915 0.948 ( 3.149 -2.048 -0.572) 3.800 1.027 ( 1.803 -0.436 2.460) 3.081 1.159 ( 0.029 -0.761 -2.616) 2.725 1.386 ( 3.139 5.246 7.623) 9.771 1.451 ( 0.388 6.155 1.785) 6.420 1.512 ( 0.792 0.939 0.666) 1.398 1.688 ( -1.542 1.378 0.200) 2.078 1.856 ( -1.098 -2.242 4.321) 4.990 2.040 ( 0.469 -2.267 -0.303) 2.335 2.405 ( -1.182 -2.696 -2.925) 4.150 2.445 ( -2.946 -1.299 -2.127) 3.859 2.701 ( -0.795 -0.588 -0.196) 1.008 2.815 ( 36.380 0.193 0.066) 36.381 2.858 ( 10.581 -0.269 -4.297) 11.424 2.925 ( 18.686 0.007 -3.938) 19.096 3.245 ( -2.981 -0.758 1.014) 3.239 3.322 ( 1.658 0.844 -2.090) 2.798 3.587 ( 7.393 -1.185 3.662) 8.335 3.707 ( 1.997 0.292 -0.866) 2.196 4.126 ( 4.620 -2.088 6.094) 7.927 4.301 ( 38.785 -0.314 -0.554) 38.790 4.426 ( 30.704 -0.307 -2.788) 30.832 4.509 ( 9.906 -1.519 -5.572) 11.466 4.677 ( 4.026 -6.206 4.479) 8.648 4.821 ( 1.020 -3.232 0.516) 3.428 5.053 ( 5.178 -0.959 2.041) 5.647 5.204 ( 13.201 -1.284 -5.482) 14.351 5.604 ( 7.531 -0.792 3.919) 8.527 5.814 ( 7.236 0.300 -3.585) 8.081 6.366 ( -3.633 -1.335 6.597) 7.648 6.633 ( -0.552 -0.030 -3.663) 3.705 6.707 ( 4.830 1.134 0.950) 5.051 6.780 ( 1.305 1.181 -1.919) 2.605 7.306 ( 6.386 0.273 0.518) 6.413 7.333 ( 6.657 0.125 -0.482) 6.675 8.160 ( -4.433 -0.642 -0.017) 4.479 8.190 ( -4.602 -0.907 -0.979) 4.791 8.425 ( -3.313 0.679 4.049) 5.276 8.615 ( -4.981 1.281 -3.287) 6.104 10.682 ( -2.035 -1.228 0.907) 2.544 10.726 ( -1.719 -0.865 -0.714) 2.053 10.801 ( -0.320 -0.196 0.633) 0.736 10.838 ( -0.347 -0.880 -0.726) 1.192 11.520 ( -5.608 0.674 0.822) 5.708 11.548 ( -6.425 0.239 -0.345) 6.438 11.675 ( -6.998 -0.125 1.590) 7.177 11.751 ( -6.896 0.044 -1.237) 7.007 12.003 ( -5.104 0.708 1.054) 5.260 12.057 ( -3.462 0.717 -0.976) 3.668 12.145 ( -1.989 0.622 0.483) 2.140 12.172 ( -2.991 0.557 -0.416) 3.070 12.226 ( -2.203 -0.358 0.461) 2.279 12.248 ( -3.053 -0.214 -0.346) 3.080 12.551 ( -3.763 0.054 0.007) 3.763 12.561 ( -3.245 0.224 -0.423) 3.280 12.627 ( -0.367 -0.029 1.767) 1.805 12.736 ( -1.809 -0.312 -2.425) 3.042 12.957 ( -9.514 -0.029 0.230) 9.516 12.979 ( -7.383 0.093 -1.053) 7.458 13.101 ( -4.626 0.111 1.400) 4.834 13.149 ( -4.895 -0.017 -0.721) 4.948 13.482 ( -4.405 0.010 3.144) 5.412 13.601 ( -9.605 -0.130 0.595) 9.624 13.623 ( -4.813 -0.356 -1.625) 5.092 13.658 ( -10.701 -0.135 -1.446) 10.799 14.050 ( -9.793 1.074 1.021) 9.904 14.102 ( -10.902 -0.679 -0.953) 10.965 ======================= Grid point 84 (34/60) ======================= q-point: ( 0.38 0.29 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 3.930 -0.037 0.759) 4.003 0.675 ( 3.094 -1.890 -1.162) 3.807 0.814 ( 0.791 -0.418 0.065) 0.897 0.826 ( 1.656 -1.478 -0.223) 2.231 0.965 ( 4.569 -0.034 1.426) 4.786 1.004 ( 2.388 -1.544 1.973) 3.461 1.080 ( 3.379 0.760 -1.137) 3.645 1.162 ( -0.077 -0.641 -3.172) 3.237 1.427 ( 0.443 1.974 5.747) 6.092 1.482 ( 3.037 6.758 2.187) 7.725 1.549 ( 2.799 2.186 -0.337) 3.568 1.659 ( -1.474 2.700 -0.170) 3.081 1.833 ( -1.545 -3.655 6.850) 7.917 2.053 ( 0.655 -1.815 0.096) 1.932 2.390 ( 0.758 -3.328 -2.019) 3.966 2.457 ( 3.641 -2.023 -3.491) 5.435 2.677 ( -1.849 -0.705 0.575) 2.061 2.818 ( -3.253 -0.725 -4.614) 5.691 3.010 ( -4.026 -1.010 0.313) 4.163 3.092 ( -1.808 0.376 -1.963) 2.695 3.161 ( -5.334 -0.767 1.415) 5.572 3.403 ( -4.001 0.975 -9.357) 10.223 3.883 ( 15.356 -0.617 3.745) 15.818 3.927 ( 16.839 -0.577 1.744) 16.939 4.229 ( 9.007 -2.070 9.982) 13.603 4.486 ( -3.240 -7.543 -0.759) 8.244 4.692 ( -2.907 -4.387 -3.568) 6.358 4.808 ( 10.757 -0.730 -8.978) 14.030 5.116 ( 28.422 -0.706 2.882) 28.576 5.215 ( 32.971 -0.444 -0.506) 32.978 5.289 ( 19.203 -0.612 6.926) 20.423 5.544 ( 19.155 0.901 -4.275) 19.647 5.721 ( 4.714 -0.695 2.878) 5.567 5.894 ( -0.213 -0.114 -3.414) 3.422 6.309 ( -2.612 -1.416 6.857) 7.473 6.590 ( -4.044 -0.104 -4.169) 5.809 6.740 ( -1.819 1.071 0.441) 2.156 6.777 ( -2.011 1.402 -0.945) 2.627 7.421 ( 5.011 0.299 0.695) 5.068 7.461 ( 6.193 0.453 -0.830) 6.265 8.057 ( -5.712 -0.472 0.254) 5.737 8.089 ( -5.297 -0.908 -0.848) 5.441 8.361 ( -2.831 0.564 3.286) 4.374 8.522 ( -4.024 0.775 -2.826) 4.978 10.646 ( -1.481 -1.304 0.964) 2.196 10.695 ( -1.270 -0.946 -0.901) 1.822 10.792 ( -0.435 -0.096 0.634) 0.775 10.831 ( -0.344 -0.864 -0.799) 1.226 11.426 ( -3.886 0.580 0.342) 3.944 11.439 ( -4.227 0.459 -0.162) 4.255 11.596 ( 0.335 -0.078 2.072) 2.101 11.680 ( 0.649 0.193 -1.206) 1.383 11.875 ( -7.988 0.516 1.462) 8.137 11.957 ( -7.072 0.802 -1.515) 7.277 12.098 ( -2.470 0.419 0.165) 2.511 12.105 ( -3.235 0.292 -0.059) 3.248 12.206 ( 0.558 -0.665 0.257) 0.906 12.216 ( 0.324 -0.432 -0.128) 0.555 12.438 ( -8.275 -0.089 -0.003) 8.275 12.444 ( -9.020 -0.140 -0.208) 9.023 12.640 ( 1.519 0.272 0.877) 1.775 12.693 ( -2.386 0.025 -0.956) 2.570 12.803 ( -3.889 -0.122 0.651) 3.945 12.854 ( -3.344 -0.447 -1.496) 3.690 13.002 ( -6.480 0.022 -0.245) 6.484 13.015 ( -7.471 -0.072 -0.568) 7.493 13.350 ( -7.179 -0.246 3.501) 7.991 13.486 ( -2.646 0.095 0.742) 2.750 13.492 ( -5.290 -0.103 -1.689) 5.554 13.538 ( -3.872 -0.224 -1.068) 4.023 13.906 ( -4.678 0.708 0.363) 4.745 13.931 ( -5.980 -0.098 -0.579) 6.009 ======================= Grid point 85 (35/60) ======================= q-point: (-0.50 0.29 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 -0.343 0.536) 0.636 0.706 ( 0.000 -1.881 -1.052) 2.155 0.821 ( 0.000 -0.540 0.177) 0.568 0.843 ( 0.000 -1.673 -0.687) 1.809 1.007 ( 0.000 -1.701 1.516) 2.279 1.032 ( 0.000 -0.535 3.081) 3.127 1.140 ( -0.000 -0.455 -5.000) 5.021 1.142 ( 0.000 0.965 -1.153) 1.504 1.426 ( 0.000 1.134 5.699) 5.810 1.532 ( 0.000 6.158 1.537) 6.347 1.576 ( -0.000 3.155 1.002) 3.310 1.645 ( 0.000 3.975 -1.355) 4.199 1.807 ( 0.000 -5.070 6.605) 8.327 2.058 ( 0.000 -1.938 0.761) 2.082 2.419 ( 0.000 -2.733 -1.987) 3.379 2.526 ( -0.000 -2.708 -3.706) 4.590 2.628 ( 0.000 -1.159 1.261) 1.713 2.770 ( 0.000 -2.348 -3.490) 4.206 2.968 ( 0.000 -0.972 0.524) 1.105 3.069 ( 0.000 1.075 -2.423) 2.650 3.093 ( 0.000 -0.306 1.049) 1.093 3.326 ( 0.000 1.497 -8.569) 8.699 4.009 ( 0.000 -1.667 3.671) 4.032 4.085 ( 0.000 -0.700 1.635) 1.778 4.402 ( 0.000 -0.684 11.223) 11.244 4.448 ( 0.000 -8.326 0.036) 8.326 4.625 ( -0.000 -5.607 -5.936) 8.166 4.897 ( 0.000 -0.733 -9.452) 9.480 5.433 ( 0.000 -1.154 5.604) 5.722 5.527 ( 0.000 0.056 6.214) 6.214 5.673 ( 0.000 -0.045 -3.411) 3.411 5.741 ( 0.000 0.892 -1.736) 1.952 5.791 ( 0.000 -0.643 -0.281) 0.701 5.833 ( 0.000 0.497 -1.261) 1.355 6.269 ( 0.000 -1.621 5.859) 6.079 6.517 ( 0.000 0.468 -3.536) 3.567 6.694 ( 0.000 0.873 0.479) 0.996 6.743 ( 0.000 1.099 -1.447) 1.817 7.477 ( 0.000 0.392 0.916) 0.997 7.536 ( 0.000 0.737 -1.298) 1.493 7.984 ( 0.000 -0.542 0.615) 0.820 8.025 ( 0.000 -0.947 -0.868) 1.285 8.331 ( 0.000 0.511 2.970) 3.014 8.479 ( 0.000 0.544 -2.645) 2.700 10.630 ( 0.000 -1.327 0.977) 1.648 10.682 ( 0.000 -0.980 -0.974) 1.382 10.787 ( 0.000 -0.073 0.639) 0.643 10.827 ( 0.000 -0.870 -0.841) 1.210 11.385 ( 0.000 0.517 0.272) 0.584 11.396 ( 0.000 0.536 -0.149) 0.556 11.670 ( 0.000 0.105 3.371) 3.372 11.726 ( -0.000 0.398 0.484) 0.627 11.753 ( 0.000 0.159 -0.512) 0.536 11.822 ( 0.000 0.791 -2.402) 2.529 12.070 ( 0.000 0.330 0.058) 0.335 12.072 ( 0.000 0.308 0.002) 0.308 12.249 ( -0.000 -0.762 0.470) 0.895 12.269 ( -0.000 -0.505 -0.278) 0.576 12.286 ( 0.000 -0.285 0.078) 0.296 12.295 ( 0.000 -0.427 -0.259) 0.499 12.657 ( 0.000 0.474 0.221) 0.523 12.669 ( 0.000 0.116 -0.238) 0.265 12.820 ( 0.000 -0.217 1.412) 1.429 12.835 ( 0.000 -0.287 0.436) 0.522 12.866 ( -0.000 -0.131 -0.711) 0.723 12.940 ( 0.000 -0.147 -3.756) 3.759 13.276 ( 0.000 -0.331 4.430) 4.442 13.442 ( 0.000 -0.012 -2.448) 2.448 13.464 ( 0.000 0.193 0.811) 0.834 13.497 ( -0.000 -0.308 -0.402) 0.507 13.862 ( 0.000 0.577 0.046) 0.579 13.874 ( 0.000 0.132 -0.375) 0.397 ======================= Grid point 90 (36/60) ======================= q-point: ( 0.00 0.43 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 0.000 0.719 0.908) 1.159 0.322 ( 0.000 -0.098 -0.367) 0.380 0.687 ( 0.000 0.212 0.925) 0.949 0.741 ( 0.000 0.038 -1.001) 1.002 0.799 ( 0.000 0.778 2.574) 2.689 0.905 ( 0.000 2.869 3.851) 4.802 0.980 ( 0.000 -1.601 -0.898) 1.835 1.045 ( 0.000 2.102 10.387) 10.598 1.164 ( 0.000 -0.303 -3.653) 3.666 1.425 ( 0.000 3.102 6.027) 6.778 1.512 ( 0.000 -1.214 3.232) 3.453 1.555 ( 0.000 0.697 -9.343) 9.369 1.618 ( 0.000 3.930 -0.727) 3.996 1.767 ( 0.000 3.540 -3.020) 4.653 1.935 ( 0.000 0.541 4.926) 4.956 2.008 ( 0.000 -2.773 2.526) 3.751 2.432 ( 0.000 -3.005 0.646) 3.074 2.537 ( 0.000 -1.426 -2.149) 2.579 2.755 ( 0.000 -0.065 0.168) 0.180 2.997 ( 0.000 0.203 -8.025) 8.028 3.043 ( 0.000 0.456 0.264) 0.527 3.059 ( 0.000 -0.629 -0.437) 0.766 3.319 ( 0.000 0.918 1.455) 1.720 3.342 ( 0.000 -0.898 0.196) 0.919 3.690 ( 0.000 -0.716 5.937) 5.980 4.037 ( 0.000 -0.738 2.608) 2.711 4.108 ( 0.000 -0.058 -11.078) 11.078 4.147 ( 0.000 -0.689 -0.714) 0.992 4.708 ( 0.000 -2.968 2.067) 3.617 4.766 ( 0.000 0.222 8.312) 8.315 4.980 ( 0.000 -2.013 -7.677) 7.937 5.021 ( 0.000 0.074 -2.965) 2.966 5.337 ( 0.000 -0.580 6.274) 6.301 5.610 ( 0.000 0.126 -4.181) 4.183 6.511 ( 0.000 -0.420 5.987) 6.002 6.516 ( 0.000 0.463 1.472) 1.543 6.606 ( 0.000 0.780 -1.909) 2.062 6.775 ( 0.000 -0.561 -4.256) 4.292 7.138 ( 0.000 0.184 0.387) 0.429 7.158 ( 0.000 0.055 -0.368) 0.372 8.234 ( 0.000 -0.378 -0.137) 0.402 8.270 ( 0.000 -0.421 -1.219) 1.290 8.512 ( 0.000 0.330 5.392) 5.402 8.758 ( 0.000 0.757 -4.219) 4.286 10.716 ( 0.000 -0.451 0.953) 1.055 10.766 ( 0.000 -0.256 -0.928) 0.963 10.788 ( 0.000 -0.196 0.916) 0.936 10.826 ( 0.000 -0.581 -0.520) 0.780 11.687 ( 0.000 0.847 0.598) 1.037 11.704 ( 0.000 -0.495 -0.104) 0.506 11.868 ( 0.000 -0.029 2.034) 2.035 11.976 ( 0.000 -0.011 -2.053) 2.053 12.092 ( 0.000 0.050 0.134) 0.143 12.098 ( 0.000 0.116 -0.103) 0.155 12.206 ( 0.000 0.827 0.839) 1.178 12.249 ( 0.000 0.433 -0.638) 0.771 12.297 ( 0.000 0.084 1.001) 1.005 12.347 ( 0.000 0.128 -0.843) 0.853 12.632 ( 0.000 0.070 0.177) 0.191 12.634 ( 0.000 -0.103 1.861) 1.864 12.645 ( 0.000 0.249 -0.314) 0.401 12.765 ( 0.000 -0.292 -3.214) 3.228 13.130 ( 0.000 0.301 0.786) 0.842 13.159 ( 0.000 0.001 -0.344) 0.344 13.191 ( 0.000 0.143 0.728) 0.742 13.230 ( 0.000 0.022 -0.751) 0.751 13.563 ( 0.000 0.002 2.855) 2.855 13.690 ( 0.000 -0.285 -2.009) 2.029 13.893 ( 0.000 -0.048 0.962) 0.963 13.949 ( 0.000 -0.045 -1.150) 1.151 14.352 ( 0.000 0.675 0.435) 0.803 14.376 ( 0.000 -0.632 -0.459) 0.781 ======================= Grid point 91 (37/60) ======================= q-point: ( 0.12 0.43 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 7.941 0.643 0.404) 7.977 0.420 ( 6.816 -0.650 -0.698) 6.882 0.737 ( 1.877 -0.294 0.459) 1.955 0.763 ( 1.467 0.213 -0.483) 1.559 0.820 ( 2.124 -0.211 2.564) 3.336 0.907 ( 0.844 2.796 3.513) 4.568 0.981 ( 0.857 -1.212 -1.143) 1.873 1.154 ( -0.866 -0.468 -3.722) 3.850 1.426 ( 1.830 3.103 5.367) 6.464 1.501 ( 0.458 -0.920 3.319) 3.475 1.602 ( 1.137 4.608 -0.983) 4.847 1.697 ( 22.248 -0.441 0.098) 22.252 1.792 ( 20.751 3.854 1.510) 21.160 1.888 ( 4.944 -1.579 2.947) 5.968 2.011 ( 5.729 -0.287 3.156) 6.547 2.121 ( 38.800 0.009 -3.873) 38.992 2.397 ( -2.507 -3.146 0.646) 4.074 2.502 ( -2.997 -0.647 -2.070) 3.700 2.723 ( -1.671 -0.017 -0.264) 1.692 2.925 ( -2.628 0.139 -6.851) 7.339 3.246 ( 4.006 0.011 1.150) 4.168 3.297 ( 8.592 -0.149 -0.985) 8.650 3.423 ( 18.650 -0.036 1.257) 18.692 3.506 ( 18.610 -0.328 -2.200) 18.742 3.658 ( 5.418 -0.485 6.803) 8.710 4.001 ( -0.364 -0.761 -3.333) 3.438 4.154 ( 3.119 -0.148 -2.703) 4.130 4.258 ( 10.451 -0.609 -1.351) 10.555 4.638 ( -6.069 -3.063 2.261) 7.164 4.770 ( 0.678 -0.532 4.249) 4.336 5.001 ( 0.965 -0.060 -2.909) 3.066 5.015 ( 2.165 -1.581 -4.003) 4.818 5.431 ( 8.032 -0.398 4.945) 9.440 5.675 ( 6.285 0.157 -3.935) 7.416 6.432 ( -4.630 -0.398 5.609) 7.283 6.608 ( 6.011 0.440 2.017) 6.356 6.627 ( 1.351 0.367 -2.393) 2.773 6.768 ( 0.236 -0.111 -3.640) 3.649 7.194 ( 5.149 0.166 0.403) 5.167 7.214 ( 5.176 0.032 -0.355) 5.189 8.212 ( -2.168 -0.343 -0.149) 2.200 8.245 ( -2.515 -0.415 -1.125) 2.786 8.491 ( -2.087 0.324 5.071) 5.493 8.724 ( -3.408 0.694 -3.994) 5.296 10.700 ( -1.555 -0.470 0.963) 1.888 10.745 ( -1.629 -0.361 -0.592) 1.770 10.797 ( 0.455 -0.054 0.431) 0.629 10.826 ( -0.114 -0.574 -0.469) 0.750 11.641 ( -4.492 0.748 0.656) 4.601 11.658 ( -4.440 -0.396 -0.104) 4.459 11.808 ( -5.697 -0.032 1.725) 5.953 11.896 ( -6.859 -0.001 -1.560) 7.034 12.082 ( -1.929 0.199 0.287) 1.961 12.100 ( -0.187 0.112 -0.446) 0.496 12.193 ( -1.373 0.648 0.837) 1.734 12.231 ( -1.759 0.399 -0.508) 1.874 12.273 ( -2.293 0.035 0.792) 2.427 12.312 ( -3.174 0.037 -0.663) 3.242 12.609 ( -2.183 0.082 0.053) 2.185 12.612 ( -1.944 0.051 0.195) 1.954 12.640 ( -0.646 0.048 1.207) 1.370 12.755 ( -0.966 -0.258 -3.011) 3.173 13.091 ( -3.776 0.244 0.439) 3.810 13.109 ( -5.199 -0.014 -0.199) 5.203 13.175 ( -2.124 0.154 0.724) 2.249 13.212 ( -1.949 0.001 -0.692) 2.069 13.542 ( -2.107 -0.003 2.984) 3.653 13.672 ( -1.848 -0.235 -2.024) 2.751 13.803 ( -8.679 -0.058 0.935) 8.729 13.859 ( -8.685 -0.067 -1.179) 8.765 14.264 ( -8.481 0.642 0.442) 8.517 14.288 ( -8.434 -0.551 -0.472) 8.465 ======================= Grid point 92 (38/60) ======================= q-point: ( 0.25 0.43 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 6.279 0.770 0.177) 6.329 0.553 ( 6.107 -1.228 -0.576) 6.255 0.770 ( 1.690 -0.483 0.629) 1.867 0.790 ( 1.302 0.147 -0.247) 1.333 0.868 ( 2.968 -1.536 3.790) 5.053 0.950 ( 3.162 1.836 2.336) 4.339 1.021 ( 3.077 -0.195 -1.577) 3.463 1.140 ( -0.320 -0.776 -3.724) 3.818 1.460 ( 1.177 2.915 4.516) 5.502 1.510 ( 1.545 -0.986 1.448) 2.335 1.603 ( 0.513 4.383 -0.800) 4.484 1.709 ( -1.407 1.634 -2.068) 2.988 1.833 ( -2.450 -0.993 7.180) 7.652 1.997 ( 1.557 -1.075 0.685) 2.012 2.331 ( -1.863 -2.841 1.280) 3.631 2.434 ( -2.608 -0.323 -2.131) 3.384 2.698 ( -1.058 0.181 -0.530) 1.197 2.822 ( 40.186 0.313 0.563) 40.191 2.854 ( 6.024 -0.101 -5.005) 7.832 2.927 ( 16.649 0.060 -4.242) 17.181 3.232 ( -3.410 -0.391 1.250) 3.653 3.334 ( 2.844 0.265 -2.794) 3.995 3.563 ( 7.865 -0.776 3.765) 8.754 3.708 ( 1.977 -0.070 -1.855) 2.712 4.092 ( 4.714 -0.929 6.145) 7.800 4.292 ( 36.759 -0.404 -1.029) 36.776 4.423 ( 29.337 0.038 -3.066) 29.497 4.468 ( 2.726 -1.851 -4.285) 5.406 4.588 ( 12.726 -1.892 3.298) 13.281 4.767 ( 0.574 -1.549 -0.922) 1.892 5.040 ( 5.329 -0.298 3.307) 6.279 5.188 ( 15.208 -0.317 -4.735) 15.931 5.592 ( 7.583 -0.310 4.300) 8.723 5.818 ( 6.987 0.098 -3.896) 8.000 6.346 ( -3.763 -0.533 7.053) 8.012 6.629 ( -1.063 -0.183 -4.056) 4.197 6.726 ( 4.892 0.513 1.112) 5.043 6.800 ( 1.931 0.543 -1.710) 2.636 7.311 ( 6.341 0.134 0.476) 6.360 7.335 ( 6.863 0.082 -0.437) 6.878 8.150 ( -4.232 -0.255 -0.133) 4.242 8.175 ( -4.590 -0.403 -0.899) 4.694 8.436 ( -3.403 0.291 4.248) 5.451 8.635 ( -5.391 0.522 -3.436) 6.414 10.662 ( -2.115 -0.509 1.019) 2.402 10.711 ( -1.810 -0.439 -0.744) 2.005 10.800 ( -0.143 0.133 0.256) 0.322 10.821 ( -0.348 -0.618 -0.442) 0.835 11.534 ( -5.661 0.602 0.592) 5.724 11.548 ( -6.227 -0.203 -0.052) 6.230 11.673 ( -7.054 -0.054 1.578) 7.228 11.751 ( -6.826 0.019 -1.326) 6.954 12.014 ( -5.129 0.294 1.056) 5.245 12.068 ( -3.175 0.286 -1.012) 3.345 12.157 ( -2.244 0.371 0.515) 2.332 12.181 ( -3.386 0.231 -0.257) 3.404 12.221 ( -2.603 -0.117 0.510) 2.655 12.243 ( -3.295 -0.131 -0.332) 3.314 12.551 ( -3.840 0.023 0.024) 3.840 12.564 ( -3.340 0.098 -0.530) 3.383 12.627 ( -0.236 0.018 1.550) 1.568 12.731 ( -1.501 -0.144 -2.400) 2.834 12.957 ( -9.739 -0.002 0.275) 9.743 12.981 ( -7.778 0.021 -1.044) 7.847 13.103 ( -4.769 0.075 1.304) 4.945 13.148 ( -4.935 -0.031 -0.680) 4.982 13.482 ( -4.428 0.009 3.103) 5.407 13.600 ( -9.953 0.029 0.758) 9.982 13.616 ( -4.351 -0.256 -1.634) 4.654 13.656 ( -10.619 -0.080 -1.473) 10.721 14.068 ( -10.116 0.515 0.398) 10.137 14.091 ( -10.371 -0.310 -0.476) 10.386 ======================= Grid point 93 (39/60) ======================= q-point: ( 0.38 0.43 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 3.436 0.458 0.078) 3.467 0.644 ( 3.209 -1.086 -0.515) 3.426 0.801 ( 1.248 -0.609 0.069) 1.390 0.810 ( 0.719 -0.169 -0.237) 0.776 0.940 ( 3.892 -1.154 3.129) 5.125 1.004 ( 2.037 0.508 2.503) 3.267 1.087 ( 3.162 -0.052 -2.526) 4.047 1.146 ( 0.726 -0.580 -2.915) 3.059 1.453 ( -1.257 0.617 5.219) 5.404 1.574 ( 4.201 1.170 0.610) 4.404 1.629 ( 1.941 4.746 -0.062) 5.128 1.691 ( -0.193 0.262 -1.987) 2.013 1.787 ( -2.585 -1.062 7.326) 7.841 2.023 ( 0.489 -0.820 0.960) 1.354 2.334 ( 2.380 -1.609 0.670) 2.950 2.419 ( 1.797 -1.274 -3.027) 3.744 2.666 ( -2.651 -0.241 -0.005) 2.662 2.805 ( -4.692 -0.395 -4.315) 6.387 2.995 ( -4.205 -0.420 0.569) 4.264 3.097 ( -0.652 0.140 -3.027) 3.100 3.149 ( -4.953 -0.312 1.882) 5.308 3.418 ( -3.691 0.392 -9.839) 10.516 3.877 ( 14.430 0.384 2.790) 14.702 3.902 ( 15.942 -1.643 2.008) 16.152 4.198 ( 9.548 -0.777 9.455) 13.460 4.361 ( -4.000 -3.502 -0.603) 5.350 4.624 ( -3.825 -1.807 -4.162) 5.935 4.795 ( 10.604 -0.360 -9.549) 14.275 5.104 ( 29.123 -0.329 2.851) 29.264 5.208 ( 33.515 -0.143 -0.912) 33.528 5.281 ( 19.152 -0.204 8.417) 20.921 5.560 ( 20.627 0.460 -4.414) 21.099 5.710 ( 4.686 -0.314 3.161) 5.662 5.892 ( -0.592 -0.098 -3.511) 3.562 6.287 ( -2.744 -0.586 7.574) 8.077 6.587 ( -3.599 -0.133 -4.279) 5.593 6.758 ( -1.943 0.520 0.529) 2.080 6.799 ( -2.201 0.602 -1.068) 2.520 7.425 ( 5.088 0.133 0.750) 5.145 7.469 ( 6.513 0.225 -0.875) 6.575 8.050 ( -5.699 -0.185 0.081) 5.702 8.074 ( -5.326 -0.408 -0.731) 5.391 8.370 ( -2.918 0.236 3.374) 4.467 8.534 ( -4.365 0.318 -2.867) 5.232 10.625 ( -1.525 -0.543 1.062) 1.936 10.679 ( -1.320 -0.475 -0.953) 1.696 10.794 ( -0.366 0.259 0.184) 0.484 10.813 ( -0.379 -0.693 -0.492) 0.930 11.436 ( -4.177 0.353 0.248) 4.200 11.445 ( -3.918 0.101 -0.043) 3.919 11.595 ( 0.539 -0.024 2.183) 2.249 11.683 ( 0.786 0.078 -1.267) 1.493 11.884 ( -8.165 0.234 1.535) 8.311 11.970 ( -7.197 0.334 -1.616) 7.383 12.106 ( -2.684 0.267 0.135) 2.701 12.109 ( -3.226 0.087 0.056) 3.227 12.195 ( 0.449 -0.285 0.348) 0.636 12.209 ( 0.237 -0.195 -0.169) 0.351 12.437 ( -8.436 -0.032 -0.030) 8.436 12.442 ( -9.517 -0.059 -0.200) 9.520 12.644 ( 1.850 0.122 0.768) 2.007 12.693 ( -2.296 0.011 -0.868) 2.455 12.802 ( -3.886 -0.035 0.523) 3.921 12.846 ( -3.543 -0.245 -1.390) 3.814 13.004 ( -6.085 0.207 -0.430) 6.103 13.011 ( -7.999 -0.234 -0.494) 8.018 13.346 ( -7.367 -0.114 3.635) 8.215 13.487 ( -2.698 0.071 0.444) 2.736 13.489 ( -4.924 -0.092 -1.436) 5.130 13.535 ( -3.939 -0.091 -1.151) 4.105 13.917 ( -4.918 0.330 0.120) 4.930 13.930 ( -5.601 -0.030 -0.346) 5.611 ======================= Grid point 94 (40/60) ======================= q-point: (-0.50 0.43 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 0.184 0.023) 0.185 0.676 ( 0.000 -0.958 -0.489) 1.076 0.812 ( 0.000 -0.270 -0.137) 0.302 0.818 ( 0.000 -0.638 -0.293) 0.702 0.986 ( 0.000 -0.370 1.675) 1.716 1.023 ( 0.000 -0.270 3.442) 3.453 1.121 ( -0.000 -0.855 -4.574) 4.653 1.156 ( 0.000 0.365 -1.537) 1.579 1.436 ( 0.000 0.018 6.757) 6.757 1.634 ( 0.000 1.765 0.975) 2.016 1.646 ( -0.000 3.715 -1.444) 3.986 1.711 ( 0.000 1.836 -2.077) 2.772 1.736 ( -0.000 -1.644 7.874) 8.044 2.019 ( 0.000 -1.483 1.484) 2.098 2.380 ( 0.000 -0.704 -0.486) 0.856 2.469 ( 0.000 -2.098 -4.771) 5.212 2.612 ( 0.000 -0.305 1.523) 1.553 2.732 ( 0.000 -1.057 -1.800) 2.087 2.950 ( 0.000 -0.523 0.782) 0.941 3.086 ( -0.000 0.473 -3.302) 3.335 3.090 ( 0.000 -0.066 1.103) 1.105 3.348 ( 0.000 0.544 -9.458) 9.473 3.990 ( 0.000 0.202 3.317) 3.323 4.047 ( 0.000 -2.505 2.336) 3.425 4.321 ( 0.000 -3.110 -0.613) 3.170 4.393 ( 0.000 -0.205 11.218) 11.220 4.536 ( 0.000 -2.403 -7.590) 7.962 4.884 ( 0.000 -0.390 -9.507) 9.515 5.417 ( 0.000 -0.407 6.262) 6.275 5.528 ( 0.000 0.040 6.778) 6.778 5.671 ( 0.000 -0.081 -3.545) 3.546 5.760 ( -0.000 0.834 -1.387) 1.618 5.777 ( -0.000 -0.692 -0.166) 0.712 5.840 ( -0.000 0.175 -2.033) 2.040 6.243 ( 0.000 -0.724 6.937) 6.975 6.523 ( 0.000 0.122 -3.769) 3.771 6.709 ( 0.000 0.443 0.554) 0.710 6.761 ( 0.000 0.507 -1.575) 1.655 7.484 ( 0.000 0.177 1.030) 1.046 7.549 ( 0.000 0.352 -1.396) 1.440 7.976 ( 0.000 -0.226 0.453) 0.506 8.009 ( 0.000 -0.428 -0.764) 0.876 8.339 ( 0.000 0.211 3.003) 3.011 8.488 ( 0.000 0.222 -2.635) 2.644 10.609 ( 0.000 -0.556 1.064) 1.201 10.665 ( 0.000 -0.489 -1.034) 1.144 10.790 ( 0.000 0.297 0.160) 0.337 10.809 ( 0.000 -0.726 -0.525) 0.896 11.394 ( 0.000 0.272 0.272) 0.385 11.404 ( 0.000 0.185 -0.095) 0.208 11.671 ( 0.000 0.056 3.606) 3.607 11.735 ( -0.000 0.322 0.333) 0.463 11.753 ( -0.000 -0.065 -0.358) 0.364 11.835 ( 0.000 0.330 -2.580) 2.601 12.075 ( 0.000 0.168 0.056) 0.177 12.077 ( 0.000 0.141 0.022) 0.143 12.237 ( -0.000 -0.327 0.542) 0.633 12.261 ( -0.000 -0.223 -0.357) 0.421 12.282 ( 0.000 -0.066 0.046) 0.080 12.288 ( 0.000 -0.234 -0.160) 0.284 12.665 ( 0.000 0.302 0.082) 0.313 12.670 ( 0.000 -0.056 -0.114) 0.127 12.817 ( 0.000 -0.110 1.374) 1.378 12.832 ( 0.000 -0.035 0.435) 0.436 12.862 ( -0.000 -0.168 -0.673) 0.693 12.938 ( 0.000 -0.060 -3.901) 3.902 13.270 ( 0.000 -0.154 4.615) 4.617 13.442 ( 0.000 -0.003 -2.517) 2.517 13.467 ( 0.000 0.085 0.616) 0.622 13.492 ( 0.000 -0.134 -0.315) 0.343 13.871 ( 0.000 0.267 -0.065) 0.275 13.876 ( 0.000 0.070 -0.236) 0.246 ======================= Grid point 126 (41/60) ======================= q-point: ( 0.00 0.00 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 0.000 -1.226) 1.226 0.302 ( 0.000 0.000 1.226) 1.226 0.714 ( 0.000 0.000 -2.227) 2.227 0.714 ( 0.000 0.000 2.227) 2.227 0.733 ( 0.000 0.000 -11.552) 11.552 0.733 ( 0.000 0.000 11.552) 11.552 1.146 ( 0.000 0.000 -3.368) 3.368 1.146 ( 0.000 0.000 3.368) 3.368 1.160 ( 0.000 0.000 -17.467) 17.467 1.160 ( 0.000 0.000 17.467) 17.467 1.281 ( 0.000 0.000 -5.605) 5.605 1.281 ( 0.000 0.000 5.605) 5.605 1.609 ( 0.000 0.000 -6.886) 6.886 1.609 ( 0.000 0.000 6.886) 6.886 2.059 ( 0.000 0.000 -2.338) 2.338 2.059 ( 0.000 0.000 2.338) 2.338 2.519 ( 0.000 0.000 -3.026) 3.026 2.519 ( 0.000 0.000 3.026) 3.026 2.845 ( 0.000 0.000 -2.007) 2.007 2.845 ( 0.000 0.000 2.007) 2.007 3.063 ( 0.000 0.000 -2.313) 2.313 3.063 ( 0.000 0.000 2.313) 2.313 3.337 ( 0.000 0.000 -2.101) 2.101 3.337 ( 0.000 0.000 2.101) 2.101 3.912 ( 0.000 0.000 -8.904) 8.904 3.912 ( 0.000 0.000 8.904) 8.904 4.158 ( 0.000 0.000 -1.220) 1.220 4.158 ( 0.000 0.000 1.220) 1.220 4.906 ( 0.000 0.000 -6.511) 6.511 4.906 ( 0.000 0.000 6.511) 6.511 5.057 ( 0.000 0.000 -4.173) 4.173 5.057 ( 0.000 0.000 4.173) 4.173 5.526 ( 0.000 0.000 -5.525) 5.525 5.526 ( 0.000 0.000 5.525) 5.525 6.491 ( 0.000 0.000 -1.448) 1.448 6.491 ( 0.000 0.000 1.448) 1.448 6.683 ( 0.000 0.000 -6.225) 6.225 6.683 ( 0.000 0.000 6.225) 6.225 7.139 ( 0.000 0.000 -1.057) 1.057 7.139 ( 0.000 0.000 1.057) 1.057 8.289 ( 0.000 0.000 -0.944) 0.944 8.289 ( 0.000 0.000 0.944) 0.944 8.576 ( 0.000 0.000 -5.032) 5.032 8.576 ( 0.000 0.000 5.032) 5.032 10.777 ( 0.000 0.000 -0.467) 0.467 10.777 ( 0.000 0.000 0.467) 0.467 10.846 ( 0.000 0.000 -1.170) 1.170 10.846 ( 0.000 0.000 1.170) 1.170 11.680 ( 0.000 0.000 -0.978) 0.978 11.680 ( 0.000 0.000 0.978) 0.978 11.926 ( 0.000 0.000 -2.843) 2.843 11.926 ( 0.000 0.000 2.843) 2.843 12.087 ( 0.000 0.000 -0.007) 0.007 12.087 ( 0.000 0.000 0.007) 0.007 12.161 ( 0.000 0.000 -1.649) 1.649 12.161 ( 0.000 0.000 1.649) 1.649 12.311 ( 0.000 0.000 -1.074) 1.074 12.311 ( 0.000 0.000 1.074) 1.074 12.622 ( 0.000 0.000 -0.140) 0.140 12.622 ( 0.000 0.000 0.140) 0.140 12.737 ( 0.000 0.000 -2.606) 2.606 12.737 ( 0.000 0.000 2.606) 2.606 13.130 ( 0.000 0.000 -1.454) 1.454 13.130 ( 0.000 0.000 1.454) 1.454 13.203 ( 0.000 0.000 -1.286) 1.286 13.203 ( 0.000 0.000 1.286) 1.286 13.649 ( 0.000 0.000 -4.165) 4.165 13.649 ( 0.000 0.000 4.165) 4.165 13.919 ( 0.000 0.000 -1.306) 1.306 13.919 ( 0.000 0.000 1.306) 1.306 14.369 ( 0.000 0.000 -3.736) 3.736 14.369 ( 0.000 0.000 3.736) 3.736 ======================= Grid point 128 (42/60) ======================= q-point: ( 0.12 0.00 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 9.146 0.000 -3.940) 9.958 0.427 ( 9.146 0.000 3.940) 9.958 0.717 ( 2.894 0.000 -5.922) 6.591 0.717 ( 2.894 0.000 5.922) 6.591 0.801 ( 3.686 0.000 -4.360) 5.709 0.801 ( 3.686 0.000 4.360) 5.709 1.137 ( -0.695 0.000 -3.106) 3.182 1.137 ( -0.695 0.000 3.106) 3.182 1.281 ( 0.597 0.000 -5.109) 5.144 1.281 ( 0.597 0.000 5.109) 5.144 1.589 ( 1.347 0.000 -7.057) 7.184 1.589 ( 1.347 0.000 7.057) 7.184 1.817 ( 42.256 0.000 -7.873) 42.983 1.817 ( 42.256 0.000 7.873) 42.983 2.079 ( 8.229 0.000 -1.584) 8.380 2.079 ( 8.229 0.000 1.584) 8.380 2.495 ( -1.625 0.000 -3.338) 3.713 2.495 ( -1.625 0.000 3.338) 3.713 2.794 ( -2.842 0.000 -2.123) 3.547 2.794 ( -2.842 0.000 2.123) 3.547 3.282 ( 5.105 0.000 -0.696) 5.153 3.282 ( 5.105 0.000 0.696) 5.153 3.468 ( 22.218 0.000 -2.461) 22.354 3.468 ( 22.218 0.000 2.461) 22.354 3.876 ( 0.354 0.000 -9.400) 9.406 3.876 ( 0.354 0.000 9.400) 9.406 4.246 ( 7.417 0.000 -2.735) 7.905 4.246 ( 7.417 0.000 2.735) 7.905 4.898 ( 0.393 0.000 -2.131) 2.167 4.898 ( 0.393 0.000 2.131) 2.167 5.070 ( 0.666 0.000 -2.807) 2.885 5.070 ( 0.666 0.000 2.807) 2.885 5.582 ( 5.722 0.000 -4.998) 7.598 5.582 ( 5.722 0.000 4.998) 7.598 6.532 ( 2.882 0.000 -1.701) 3.347 6.532 ( 2.882 0.000 1.701) 3.347 6.661 ( -0.928 0.000 -5.835) 5.908 6.661 ( -0.928 0.000 5.835) 5.908 7.197 ( 5.230 0.000 -0.930) 5.312 7.197 ( 5.230 0.000 0.930) 5.312 8.264 ( -2.545 0.000 -0.950) 2.716 8.264 ( -2.545 0.000 0.950) 2.716 8.553 ( -2.296 0.000 -4.880) 5.393 8.553 ( -2.296 0.000 4.880) 5.393 10.764 ( -1.221 0.000 -0.498) 1.318 10.764 ( -1.221 0.000 0.498) 1.318 10.843 ( -0.264 0.000 -1.202) 1.231 10.843 ( -0.264 0.000 1.202) 1.231 11.634 ( -4.467 0.000 -0.955) 4.568 11.634 ( -4.467 0.000 0.955) 4.568 11.857 ( -6.312 0.000 -2.278) 6.710 11.857 ( -6.312 0.000 2.278) 6.710 12.071 ( -1.989 0.000 -0.730) 2.119 12.071 ( -1.989 0.000 0.730) 2.119 12.160 ( -0.189 0.000 -1.193) 1.208 12.160 ( -0.189 0.000 1.193) 1.208 12.289 ( -2.052 0.000 -0.835) 2.215 12.289 ( -2.052 0.000 0.835) 2.215 12.600 ( -2.003 0.000 -0.147) 2.008 12.600 ( -2.003 0.000 0.147) 2.008 12.719 ( -1.552 0.000 -2.914) 3.301 12.719 ( -1.552 0.000 2.914) 3.301 13.087 ( -4.335 0.000 -1.059) 4.463 13.087 ( -4.335 0.000 1.059) 4.463 13.188 ( -1.744 0.000 -1.245) 2.142 13.188 ( -1.744 0.000 1.245) 2.142 13.627 ( -2.221 0.000 -4.144) 4.701 13.627 ( -2.221 0.000 4.144) 4.701 13.830 ( -8.607 0.000 -1.297) 8.705 13.830 ( -8.607 0.000 1.297) 8.705 14.278 ( -8.723 0.000 -3.528) 9.410 14.278 ( -8.723 0.000 3.528) 9.410 ======================= Grid point 130 (43/60) ======================= q-point: ( 0.25 0.00 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 6.727 0.000 -4.387) 8.032 0.585 ( 6.727 0.000 4.387) 8.032 0.788 ( 3.453 0.000 -1.941) 3.961 0.788 ( 3.453 0.000 1.941) 3.961 0.895 ( 6.054 0.000 -6.046) 8.556 0.895 ( 6.054 0.000 6.046) 8.556 1.125 ( -0.431 0.000 -2.514) 2.551 1.125 ( -0.431 0.000 2.514) 2.551 1.303 ( 1.746 0.000 -3.253) 3.692 1.303 ( 1.746 0.000 3.253) 3.692 1.584 ( -0.809 0.000 -5.119) 5.183 1.584 ( -0.809 0.000 5.119) 5.183 2.029 ( 2.196 0.000 -3.531) 4.159 2.029 ( 2.196 0.000 3.531) 4.159 2.438 ( -0.232 0.000 -2.994) 3.003 2.438 ( -0.232 0.000 2.994) 3.003 2.724 ( 2.712 0.000 -2.874) 3.952 2.724 ( 2.712 0.000 2.874) 3.952 2.886 ( 30.718 0.000 -1.446) 30.752 2.886 ( 30.718 0.000 1.446) 30.752 3.275 ( -2.148 0.000 -0.563) 2.221 3.275 ( -2.148 0.000 0.563) 2.221 3.678 ( 3.466 0.000 -2.138) 4.073 3.678 ( 3.466 0.000 2.138) 4.073 4.280 ( 26.182 0.000 -2.619) 26.313 4.280 ( 26.182 0.000 2.619) 26.313 4.443 ( 20.019 0.000 -3.420) 20.309 4.443 ( 20.019 0.000 3.420) 20.309 4.923 ( 1.296 0.000 -1.836) 2.247 4.923 ( 1.296 0.000 1.836) 2.247 5.131 ( 8.469 0.000 -4.072) 9.397 5.131 ( 8.469 0.000 4.072) 9.397 5.719 ( 7.073 0.000 -4.722) 8.504 5.719 ( 7.073 0.000 4.722) 8.504 6.536 ( -2.003 0.000 -5.576) 5.925 6.536 ( -2.003 0.000 5.576) 5.925 6.698 ( 3.346 0.000 -1.854) 3.825 6.698 ( 3.346 0.000 1.854) 3.825 7.315 ( 6.316 0.000 -0.761) 6.362 7.315 ( 6.316 0.000 0.761) 6.362 8.193 ( -4.642 0.000 -1.013) 4.751 8.193 ( -4.642 0.000 1.013) 4.751 8.493 ( -3.686 0.000 -4.480) 5.801 8.493 ( -3.686 0.000 4.480) 5.801 10.734 ( -1.733 0.000 -0.624) 1.842 10.734 ( -1.733 0.000 0.624) 1.842 10.836 ( -0.482 0.000 -1.270) 1.359 10.836 ( -0.482 0.000 1.270) 1.359 11.524 ( -6.200 0.000 -0.736) 6.243 11.524 ( -6.200 0.000 0.736) 6.243 11.717 ( -6.945 0.000 -1.858) 7.189 11.717 ( -6.945 0.000 1.858) 7.189 12.008 ( -4.400 0.000 -1.419) 4.623 12.008 ( -4.400 0.000 1.419) 4.623 12.142 ( -1.902 0.000 -0.686) 2.022 12.142 ( -1.902 0.000 0.686) 2.022 12.245 ( -2.072 0.000 -0.359) 2.103 12.245 ( -2.072 0.000 0.359) 2.103 12.550 ( -3.337 0.000 -0.115) 3.339 12.550 ( -3.337 0.000 0.115) 3.339 12.686 ( -1.651 0.000 -2.907) 3.343 12.686 ( -1.651 0.000 2.907) 3.343 12.962 ( -8.129 0.000 -0.218) 8.132 12.962 ( -8.129 0.000 0.218) 8.132 13.127 ( -4.626 0.000 -1.207) 4.781 13.127 ( -4.626 0.000 1.207) 4.781 13.562 ( -4.752 0.000 -3.999) 6.211 13.562 ( -4.752 0.000 3.999) 6.211 13.631 ( -9.965 0.000 -1.331) 10.053 13.631 ( -9.965 0.000 1.331) 10.053 14.074 ( -10.736 0.000 -2.696) 11.070 14.074 ( -10.736 0.000 2.696) 11.070 ======================= Grid point 132 (44/60) ======================= q-point: ( 0.38 0.00 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 3.821 0.000 -3.168) 4.964 0.688 ( 3.821 0.000 3.168) 4.964 0.837 ( 1.636 0.000 -1.114) 1.979 0.837 ( 1.636 0.000 1.114) 1.979 1.014 ( 5.416 0.000 -3.141) 6.261 1.014 ( 5.416 0.000 3.141) 6.261 1.117 ( -0.606 0.000 -1.755) 1.857 1.117 ( -0.606 0.000 1.755) 1.857 1.350 ( 3.013 0.000 -0.911) 3.148 1.350 ( 3.013 0.000 0.911) 3.148 1.557 ( -2.006 0.000 -2.783) 3.431 1.557 ( -2.006 0.000 2.783) 3.431 2.079 ( 2.481 0.000 -4.091) 4.785 2.079 ( 2.481 0.000 4.091) 4.785 2.452 ( 2.109 0.000 -0.496) 2.166 2.452 ( 2.109 0.000 0.496) 2.166 2.718 ( -0.324 0.000 -3.615) 3.629 2.718 ( -0.324 0.000 3.615) 3.629 3.069 ( -3.760 0.000 -0.382) 3.779 3.069 ( -3.760 0.000 0.382) 3.779 3.233 ( -5.253 0.000 -4.457) 6.889 3.233 ( -5.253 0.000 4.457) 6.889 3.945 ( 16.143 0.000 -0.412) 16.149 3.945 ( 16.143 0.000 0.412) 16.149 4.528 ( 10.057 0.000 -11.357) 15.169 4.528 ( 10.057 0.000 11.357) 15.169 4.788 ( -0.126 0.000 -0.849) 0.858 4.788 ( -0.126 0.000 0.849) 0.858 5.202 ( 29.106 0.000 -2.431) 29.208 5.202 ( 29.106 0.000 2.431) 29.208 5.417 ( 18.646 0.000 -5.174) 19.351 5.417 ( 18.646 0.000 5.174) 19.351 5.815 ( 1.982 0.000 -4.120) 4.572 5.815 ( 1.982 0.000 4.120) 4.572 6.479 ( -4.011 0.000 -6.123) 7.319 6.479 ( -4.011 0.000 6.123) 7.319 6.721 ( -1.421 0.000 -0.666) 1.570 6.721 ( -1.421 0.000 0.666) 1.570 7.429 ( 5.121 0.000 -0.959) 5.210 7.429 ( 5.121 0.000 0.959) 5.210 8.091 ( -5.367 0.000 -1.172) 5.493 8.091 ( -5.367 0.000 1.172) 5.493 8.422 ( -3.076 0.000 -4.065) 5.098 8.422 ( -3.076 0.000 4.065) 5.098 10.703 ( -1.310 0.000 -0.804) 1.536 10.703 ( -1.310 0.000 0.804) 1.536 10.826 ( -0.431 0.000 -1.361) 1.428 10.826 ( -0.431 0.000 1.361) 1.428 11.418 ( -4.183 0.000 -0.247) 4.190 11.418 ( -4.183 0.000 0.247) 4.190 11.641 ( 0.355 0.000 -1.954) 1.986 11.641 ( 0.355 0.000 1.954) 1.986 11.896 ( -7.313 0.000 -1.921) 7.561 11.896 ( -7.313 0.000 1.921) 7.561 12.092 ( -2.696 0.000 -0.233) 2.706 12.092 ( -2.696 0.000 0.233) 2.706 12.227 ( 0.679 0.000 -0.025) 0.679 12.227 ( 0.679 0.000 0.025) 0.679 12.444 ( -8.019 0.000 -0.191) 8.021 12.444 ( -8.019 0.000 0.191) 8.021 12.662 ( -0.789 0.000 -1.627) 1.809 12.662 ( -0.789 0.000 1.627) 1.809 12.831 ( -3.109 0.000 -1.455) 3.433 12.831 ( -3.109 0.000 1.455) 3.433 13.005 ( -7.686 0.000 -0.085) 7.686 13.005 ( -7.686 0.000 0.085) 7.686 13.433 ( -6.027 0.000 -3.575) 7.008 13.433 ( -6.027 0.000 3.575) 7.008 13.516 ( -3.058 0.000 -1.665) 3.482 13.516 ( -3.058 0.000 1.665) 3.482 13.909 ( -5.624 0.000 -1.336) 5.781 13.909 ( -5.624 0.000 1.336) 5.781 ======================= Grid point 134 (45/60) ======================= q-point: (-0.50 0.00 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 0.000 -2.522) 2.522 0.727 ( 0.000 0.000 2.522) 2.522 0.853 ( 0.000 0.000 -1.471) 1.471 0.853 ( 0.000 0.000 1.471) 1.471 1.088 ( 0.000 0.000 -0.129) 0.129 1.088 ( -0.000 0.000 0.129) 0.129 1.093 ( 0.000 0.000 -0.558) 0.558 1.093 ( -0.000 0.000 0.558) 0.558 1.394 ( 0.000 0.000 -0.179) 0.179 1.394 ( 0.000 0.000 0.179) 0.179 1.525 ( 0.000 0.000 -1.601) 1.601 1.525 ( 0.000 0.000 1.601) 1.601 2.105 ( 0.000 0.000 -3.556) 3.556 2.105 ( 0.000 0.000 3.556) 3.556 2.487 ( 0.000 0.000 -2.340) 2.340 2.487 ( 0.000 0.000 2.340) 2.340 2.715 ( 0.000 0.000 -4.426) 4.426 2.715 ( 0.000 0.000 4.426) 4.426 3.020 ( 0.000 0.000 -0.944) 0.944 3.020 ( 0.000 0.000 0.944) 0.944 3.152 ( 0.000 0.000 -3.993) 3.993 3.152 ( 0.000 0.000 3.993) 3.993 4.096 ( 0.000 0.000 -0.647) 0.647 4.096 ( 0.000 0.000 0.647) 0.647 4.685 ( 0.000 0.000 -12.388) 12.388 4.685 ( 0.000 0.000 12.388) 12.388 4.726 ( -0.000 0.000 -2.499) 2.499 4.726 ( -0.000 0.000 2.499) 2.499 5.579 ( 0.000 0.000 -5.303) 5.303 5.579 ( 0.000 0.000 5.303) 5.303 5.636 ( 0.000 0.000 -4.955) 4.955 5.636 ( 0.000 0.000 4.955) 4.955 5.812 ( -0.000 0.000 -0.417) 0.417 5.812 ( -0.000 0.000 0.417) 0.417 6.411 ( 0.000 0.000 -4.868) 4.868 6.411 ( 0.000 0.000 4.868) 4.868 6.689 ( 0.000 0.000 -1.031) 1.031 6.689 ( 0.000 0.000 1.031) 1.031 7.488 ( 0.000 0.000 -1.316) 1.316 7.488 ( 0.000 0.000 1.316) 1.316 8.026 ( 0.000 0.000 -1.379) 1.379 8.026 ( 0.000 0.000 1.379) 1.379 8.390 ( 0.000 0.000 -3.905) 3.905 8.390 ( 0.000 0.000 3.905) 3.905 10.689 ( 0.000 0.000 -0.889) 0.889 10.689 ( 0.000 0.000 0.889) 0.889 10.822 ( 0.000 0.000 -1.400) 1.400 10.822 ( 0.000 0.000 1.400) 1.400 11.375 ( 0.000 0.000 -0.080) 0.080 11.375 ( 0.000 0.000 0.080) 0.080 11.731 ( 0.000 0.000 -0.610) 0.610 11.731 ( 0.000 0.000 0.610) 0.610 11.738 ( -0.000 0.000 -3.452) 3.452 11.738 ( -0.000 0.000 3.452) 3.452 12.062 ( 0.000 0.000 -0.025) 0.025 12.062 ( 0.000 0.000 0.025) 0.025 12.279 ( -0.000 0.000 -0.314) 0.314 12.279 ( 0.000 0.000 0.314) 0.314 12.300 ( -0.000 0.000 -0.303) 0.303 12.300 ( 0.000 0.000 0.303) 0.303 12.654 ( 0.000 0.000 -0.571) 0.571 12.654 ( 0.000 0.000 0.571) 0.571 12.854 ( 0.000 0.000 -0.228) 0.228 12.854 ( 0.000 0.000 0.228) 0.228 12.873 ( -0.000 0.000 -2.969) 2.969 12.873 ( 0.000 0.000 2.969) 2.969 13.374 ( 0.000 0.000 -4.028) 4.028 13.374 ( 0.000 0.000 4.028) 4.028 13.486 ( 0.000 0.000 -1.298) 1.298 13.486 ( 0.000 0.000 1.298) 1.298 13.856 ( 0.000 0.000 -0.698) 0.698 13.856 ( 0.000 0.000 0.698) 0.698 ======================= Grid point 144 (46/60) ======================= q-point: ( 0.00 0.14 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 0.016 -1.494) 1.494 0.302 ( 0.000 0.016 1.494) 1.494 0.713 ( 0.000 -0.039 -2.029) 2.029 0.713 ( 0.000 -0.039 2.029) 2.029 0.743 ( 0.000 1.304 -10.324) 10.406 0.743 ( 0.000 1.304 10.324) 10.406 1.138 ( 0.000 -0.747 -2.964) 3.057 1.138 ( 0.000 -0.747 2.964) 3.057 1.190 ( 0.000 2.621 -16.627) 16.832 1.190 ( 0.000 2.621 16.627) 16.832 1.351 ( 0.000 5.673 -5.171) 7.676 1.351 ( 0.000 5.673 5.171) 7.676 1.626 ( 0.000 1.212 -7.754) 7.848 1.626 ( 0.000 1.212 7.754) 7.848 2.038 ( 0.000 -1.559 -4.767) 5.015 2.038 ( 0.000 -1.559 4.767) 5.015 2.523 ( 0.000 -0.055 -4.549) 4.549 2.523 ( 0.000 -0.055 4.549) 4.549 2.836 ( 0.000 -0.689 -4.610) 4.661 2.836 ( 0.000 -0.689 4.610) 4.661 3.060 ( 0.000 -0.298 -1.945) 1.967 3.060 ( 0.000 -0.298 1.945) 1.967 3.339 ( 0.000 0.155 -1.976) 1.982 3.339 ( 0.000 0.155 1.976) 1.982 3.904 ( 0.000 -0.704 -9.284) 9.311 3.904 ( 0.000 -0.704 9.284) 9.311 4.155 ( 0.000 -0.415 -2.080) 2.121 4.155 ( 0.000 -0.415 2.080) 2.121 4.909 ( 0.000 0.285 -6.518) 6.525 4.909 ( 0.000 0.285 6.518) 6.525 5.008 ( 0.000 -4.426 -4.870) 6.580 5.008 ( 0.000 -4.426 4.870) 6.580 5.515 ( 0.000 -0.863 -5.793) 5.857 5.515 ( 0.000 -0.863 5.793) 5.857 6.505 ( 0.000 1.269 -1.651) 2.083 6.505 ( 0.000 1.269 1.651) 2.083 6.681 ( 0.000 -0.346 -6.714) 6.723 6.681 ( 0.000 -0.346 6.714) 6.723 7.140 ( 0.000 0.099 -0.943) 0.948 7.140 ( 0.000 0.099 0.943) 0.948 8.279 ( 0.000 -0.857 -0.978) 1.300 8.279 ( 0.000 -0.857 0.978) 1.300 8.591 ( 0.000 1.284 -5.332) 5.484 8.591 ( 0.000 1.284 5.332) 5.484 10.770 ( 0.000 -0.617 -0.740) 0.963 10.770 ( 0.000 -0.617 0.740) 0.963 10.839 ( 0.000 -0.619 -1.321) 1.459 10.839 ( 0.000 -0.619 1.321) 1.459 11.683 ( 0.000 0.332 -1.081) 1.130 11.683 ( 0.000 0.332 1.081) 1.130 11.926 ( 0.000 -0.066 -2.833) 2.834 11.926 ( 0.000 -0.066 2.833) 2.834 12.088 ( 0.000 0.150 -0.036) 0.155 12.088 ( 0.000 0.150 0.036) 0.155 12.175 ( 0.000 1.192 -1.643) 2.030 12.175 ( 0.000 1.192 1.643) 2.030 12.314 ( 0.000 0.211 -1.144) 1.163 12.314 ( 0.000 0.211 1.144) 1.163 12.625 ( 0.000 0.278 -0.056) 0.283 12.625 ( 0.000 0.278 0.056) 0.283 12.723 ( 0.000 -1.047 -3.195) 3.363 12.723 ( 0.000 -1.047 3.195) 3.363 13.133 ( 0.000 0.323 -1.320) 1.359 13.133 ( 0.000 0.323 1.320) 1.359 13.204 ( 0.000 0.132 -1.250) 1.257 13.204 ( 0.000 0.132 1.250) 1.257 13.646 ( 0.000 -0.322 -3.981) 3.994 13.646 ( 0.000 -0.322 3.981) 3.994 13.920 ( 0.000 0.049 -1.363) 1.364 13.920 ( 0.000 0.049 1.363) 1.364 14.367 ( 0.000 -0.139 -3.197) 3.200 14.367 ( 0.000 -0.139 3.197) 3.200 ======================= Grid point 146 (47/60) ======================= q-point: ( 0.12 0.14 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 8.689 -0.680 -3.030) 9.227 0.418 ( 8.689 -0.680 3.030) 9.227 0.727 ( 2.575 1.145 -4.656) 5.442 0.727 ( 2.575 1.145 4.656) 5.442 0.796 ( 3.418 -0.231 -4.696) 5.813 0.796 ( 3.418 -0.231 4.696) 5.813 1.131 ( -0.565 -0.676 -2.937) 3.066 1.131 ( -0.565 -0.676 2.937) 3.066 1.348 ( 0.191 5.469 -4.701) 7.214 1.348 ( 0.191 5.469 4.701) 7.214 1.604 ( 1.153 1.056 -7.777) 7.933 1.604 ( 1.153 1.056 7.777) 7.933 1.824 ( 39.743 0.702 -7.532) 40.456 1.824 ( 39.743 0.702 7.532) 40.456 2.064 ( 10.149 -1.003 -3.855) 10.902 2.064 ( 10.149 -1.003 3.855) 10.902 2.490 ( -2.585 -0.690 -4.130) 4.921 2.490 ( -2.585 -0.690 4.130) 4.921 2.789 ( -2.461 -0.401 -3.838) 4.576 2.789 ( -2.461 -0.401 3.838) 4.576 3.280 ( 5.593 -0.198 -0.972) 5.680 3.280 ( 5.593 -0.198 0.972) 5.680 3.469 ( 21.563 0.017 -2.451) 21.701 3.469 ( 21.563 0.017 2.451) 21.701 3.869 ( 0.662 -0.638 -9.485) 9.530 3.869 ( 0.662 -0.638 9.485) 9.530 4.241 ( 7.131 -0.580 -3.234) 7.852 4.241 ( 7.131 -0.580 3.234) 7.852 4.886 ( -0.719 -1.427 -1.297) 2.058 4.886 ( -0.719 -1.427 1.297) 2.058 5.030 ( 1.397 -3.233 -2.672) 4.421 5.030 ( 1.397 -3.233 2.672) 4.421 5.576 ( 6.025 -0.507 -5.335) 8.064 5.576 ( 6.025 -0.507 5.335) 8.064 6.540 ( 2.088 0.642 -2.390) 3.237 6.540 ( 2.088 0.642 2.390) 3.237 6.663 ( -0.288 0.155 -5.797) 5.806 6.663 ( -0.288 0.155 5.797) 5.806 7.198 ( 5.234 0.087 -0.873) 5.307 7.198 ( 5.234 0.087 0.873) 5.307 8.255 ( -2.484 -0.805 -0.969) 2.785 8.255 ( -2.484 -0.805 0.969) 2.785 8.567 ( -2.426 1.176 -5.145) 5.809 8.567 ( -2.426 1.176 5.145) 5.809 10.756 ( -1.283 -0.684 -0.758) 1.640 10.756 ( -1.283 -0.684 0.758) 1.640 10.837 ( -0.209 -0.551 -1.261) 1.391 10.837 ( -0.209 -0.551 1.261) 1.391 11.638 ( -4.466 0.328 -1.043) 4.598 11.638 ( -4.466 0.328 1.043) 4.598 11.857 ( -6.307 -0.058 -2.285) 6.709 11.857 ( -6.307 -0.058 2.285) 6.709 12.076 ( -1.749 0.385 -0.675) 1.914 12.076 ( -1.749 0.385 0.675) 1.914 12.170 ( -0.509 0.892 -1.260) 1.625 12.170 ( -0.509 0.892 1.260) 1.625 12.290 ( -2.192 0.068 -0.919) 2.378 12.290 ( -2.192 0.068 0.919) 2.378 12.603 ( -2.072 0.194 -0.094) 2.083 12.603 ( -2.072 0.194 0.094) 2.083 12.710 ( -1.223 -0.738 -3.184) 3.490 12.710 ( -1.223 -0.738 3.184) 3.490 13.090 ( -4.402 0.273 -0.958) 4.513 13.090 ( -4.402 0.273 0.958) 4.513 13.189 ( -1.779 0.099 -1.201) 2.149 13.189 ( -1.779 0.099 1.201) 2.149 13.624 ( -2.163 -0.267 -3.983) 4.540 13.624 ( -2.163 -0.267 3.983) 4.540 13.830 ( -8.618 0.043 -1.370) 8.726 13.830 ( -8.618 0.043 1.370) 8.726 14.277 ( -8.666 -0.090 -3.006) 9.173 14.277 ( -8.666 -0.090 3.006) 9.173 ======================= Grid point 148 (48/60) ======================= q-point: ( 0.25 0.14 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 6.633 -1.058 -3.350) 7.505 0.572 ( 6.633 -1.058 3.350) 7.505 0.789 ( 2.998 0.124 -1.061) 3.183 0.789 ( 2.998 0.124 1.061) 3.183 0.887 ( 5.994 -0.367 -5.426) 8.094 0.887 ( 5.994 -0.367 5.426) 8.094 1.121 ( -0.335 -0.536 -2.723) 2.795 1.121 ( -0.335 -0.536 2.723) 2.795 1.361 ( 1.232 4.794 -2.999) 5.788 1.361 ( 1.232 4.794 2.999) 5.788 1.596 ( -0.810 0.924 -5.852) 5.979 1.596 ( -0.810 0.924 5.852) 5.979 2.010 ( 2.081 -1.443 -5.104) 5.698 2.010 ( 2.081 -1.443 5.104) 5.698 2.420 ( -1.505 -1.547 -2.624) 3.397 2.420 ( -1.505 -1.547 2.624) 3.397 2.732 ( 2.933 0.590 -3.192) 4.374 2.732 ( 2.933 0.590 3.192) 4.374 2.873 ( 30.544 -0.977 -1.921) 30.620 2.873 ( 30.544 -0.977 1.921) 30.620 3.277 ( -2.046 0.103 -1.085) 2.318 3.277 ( -2.046 0.103 1.085) 2.318 3.676 ( 3.884 -0.303 -2.444) 4.599 3.676 ( 3.884 -0.303 2.444) 4.599 4.276 ( 25.255 -0.430 -3.197) 25.460 4.276 ( 25.255 -0.430 3.197) 25.460 4.431 ( 20.013 -1.080 -3.268) 20.307 4.431 ( 20.013 -1.080 3.268) 20.307 4.884 ( 0.481 -3.731 -2.631) 4.591 4.884 ( 0.481 -3.731 2.631) 4.591 5.118 ( 9.949 -0.909 -3.917) 10.731 5.118 ( 9.949 -0.909 3.917) 10.731 5.716 ( 7.122 -0.239 -5.064) 8.742 5.716 ( 7.122 -0.239 5.064) 8.742 6.531 ( -2.159 -0.448 -6.157) 6.540 6.531 ( -2.159 -0.448 6.157) 6.540 6.710 ( 3.420 1.076 -1.846) 4.033 6.710 ( 3.420 1.076 1.846) 4.033 7.316 ( 6.378 0.136 -0.770) 6.425 7.316 ( 6.378 0.136 0.770) 6.425 8.185 ( -4.565 -0.685 -0.973) 4.718 8.185 ( -4.565 -0.685 0.973) 4.718 8.503 ( -3.873 0.907 -4.647) 6.117 8.503 ( -3.873 0.907 4.647) 6.117 10.725 ( -1.789 -0.793 -0.878) 2.145 10.725 ( -1.789 -0.793 0.878) 2.145 10.831 ( -0.448 -0.461 -1.245) 1.401 10.831 ( -0.448 -0.461 1.245) 1.401 11.528 ( -6.159 0.366 -0.795) 6.221 11.528 ( -6.159 0.366 0.795) 6.221 11.717 ( -6.923 -0.044 -1.901) 7.180 11.717 ( -6.923 -0.044 1.901) 7.180 12.015 ( -4.374 0.645 -1.436) 4.649 12.015 ( -4.374 0.645 1.436) 4.649 12.147 ( -2.065 0.430 -0.729) 2.232 12.147 ( -2.065 0.430 0.729) 2.232 12.242 ( -2.238 -0.204 -0.458) 2.293 12.242 ( -2.238 -0.204 0.458) 2.293 12.551 ( -3.403 0.082 -0.168) 3.408 12.551 ( -3.403 0.082 0.168) 3.408 12.683 ( -1.394 -0.279 -2.925) 3.252 12.683 ( -1.394 -0.279 2.925) 3.252 12.963 ( -8.304 0.060 -0.348) 8.312 12.963 ( -8.304 0.060 0.348) 8.312 13.128 ( -4.656 0.033 -1.204) 4.810 13.128 ( -4.656 0.033 1.204) 4.810 13.561 ( -4.626 -0.117 -3.878) 6.038 13.561 ( -4.626 -0.117 3.878) 6.038 13.630 ( -10.085 -0.055 -1.322) 10.172 13.630 ( -10.085 -0.055 1.322) 10.172 14.074 ( -10.634 0.049 -2.298) 10.880 14.074 ( -10.634 0.049 2.298) 10.880 ======================= Grid point 150 (49/60) ======================= q-point: ( 0.38 0.14 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 3.699 -1.253 -2.479) 4.626 0.673 ( 3.699 -1.253 2.479) 4.626 0.832 ( 1.459 -0.477 -0.897) 1.778 0.832 ( 1.459 -0.477 0.897) 1.778 1.006 ( 5.488 -0.519 -2.744) 6.157 1.006 ( 5.488 -0.519 2.744) 6.157 1.115 ( -0.534 -0.312 -2.319) 2.400 1.115 ( -0.534 -0.312 2.319) 2.400 1.399 ( 2.604 4.133 -1.071) 5.000 1.399 ( 2.604 4.133 1.071) 5.000 1.573 ( -1.585 1.392 -3.305) 3.921 1.573 ( -1.585 1.392 3.305) 3.921 2.051 ( 1.535 -2.371 -4.999) 5.742 2.051 ( 1.535 -2.371 4.999) 5.742 2.425 ( 2.569 -2.179 -1.196) 3.574 2.425 ( 2.569 -2.179 1.196) 3.574 2.725 ( -0.940 0.321 -3.585) 3.720 2.725 ( -0.940 0.321 3.585) 3.720 3.058 ( -3.472 -0.879 -1.450) 3.864 3.058 ( -3.472 -0.879 1.450) 3.864 3.234 ( -5.095 0.092 -4.944) 7.100 3.234 ( -5.095 0.092 4.944) 7.100 3.945 ( 16.017 -0.104 -0.688) 16.032 3.945 ( 16.017 -0.104 0.688) 16.032 4.505 ( 9.225 -2.254 -10.602) 14.233 4.505 ( 9.225 -2.254 10.602) 14.233 4.742 ( -0.645 -3.932 -0.407) 4.005 4.742 ( -0.645 -3.932 0.407) 4.005 5.194 ( 29.875 -0.635 -2.531) 29.989 5.194 ( 29.875 -0.635 2.531) 29.989 5.421 ( 19.097 0.396 -5.580) 19.900 5.421 ( 19.097 0.396 5.580) 19.900 5.811 ( 1.950 -0.285 -4.323) 4.751 5.811 ( 1.950 -0.285 4.323) 4.751 6.476 ( -3.793 -0.321 -6.547) 7.573 6.476 ( -3.793 -0.321 6.547) 7.573 6.731 ( -1.656 0.900 -0.785) 2.042 6.731 ( -1.656 0.900 0.785) 2.042 7.432 ( 5.241 0.298 -1.009) 5.346 7.432 ( 5.241 0.298 1.009) 5.346 8.084 ( -5.358 -0.603 -1.085) 5.500 8.084 ( -5.358 -0.603 1.085) 5.500 8.430 ( -3.216 0.617 -4.122) 5.264 8.430 ( -3.216 0.617 4.122) 5.264 10.693 ( -1.341 -0.870 -1.031) 1.902 10.693 ( -1.341 -0.870 1.031) 1.902 10.821 ( -0.425 -0.429 -1.310) 1.443 10.821 ( -0.425 -0.429 1.310) 1.443 11.423 ( -4.161 0.425 -0.325) 4.195 11.423 ( -4.161 0.425 0.325) 4.195 11.642 ( 0.468 0.070 -2.041) 2.095 11.642 ( 0.468 0.070 2.041) 2.095 11.902 ( -7.435 0.551 -2.028) 7.726 11.902 ( -7.435 0.551 2.028) 7.726 12.095 ( -2.732 0.266 -0.236) 2.755 12.095 ( -2.732 0.266 0.236) 2.755 12.222 ( 0.603 -0.433 -0.133) 0.754 12.222 ( 0.603 -0.433 0.133) 0.754 12.442 ( -8.197 -0.115 -0.185) 8.200 12.442 ( -8.197 -0.115 0.185) 8.200 12.663 ( -0.601 0.099 -1.582) 1.695 12.663 ( -0.601 0.099 1.582) 1.695 12.829 ( -3.178 -0.201 -1.411) 3.483 12.829 ( -3.178 -0.201 1.411) 3.483 13.004 ( -7.746 -0.035 -0.302) 7.752 13.004 ( -7.746 -0.035 0.302) 7.752 13.432 ( -6.067 -0.077 -3.616) 7.064 13.432 ( -6.067 -0.077 3.616) 7.064 13.515 ( -3.026 -0.104 -1.563) 3.408 13.515 ( -3.026 -0.104 1.563) 3.408 13.911 ( -5.554 0.207 -1.134) 5.673 13.911 ( -5.554 0.207 1.134) 5.673 ======================= Grid point 152 (50/60) ======================= q-point: (-0.50 0.14 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 -1.362 -2.006) 2.425 0.710 ( 0.000 -1.362 2.006) 2.425 0.846 ( 0.000 -0.640 -1.192) 1.352 0.846 ( 0.000 -0.640 1.192) 1.352 1.077 ( -0.000 -0.941 -1.866) 2.090 1.077 ( 0.000 -0.941 1.866) 2.090 1.096 ( 0.000 0.218 -1.644) 1.658 1.096 ( 0.000 0.218 1.644) 1.658 1.437 ( 0.000 3.604 -0.667) 3.665 1.437 ( -0.000 3.604 0.667) 3.665 1.548 ( 0.000 2.170 -1.618) 2.707 1.548 ( 0.000 2.170 1.618) 2.707 2.063 ( 0.000 -3.536 -5.199) 6.287 2.063 ( 0.000 -3.536 5.199) 6.287 2.474 ( 0.000 -1.280 -3.155) 3.405 2.474 ( 0.000 -1.280 3.155) 3.405 2.705 ( 0.000 -0.938 -4.269) 4.371 2.705 ( 0.000 -0.938 4.269) 4.371 3.015 ( 0.000 -0.378 -1.730) 1.771 3.015 ( 0.000 -0.378 1.730) 1.771 3.156 ( 0.000 0.333 -4.724) 4.735 3.156 ( 0.000 0.333 4.724) 4.735 4.094 ( 0.000 -0.245 -1.229) 1.253 4.094 ( 0.000 -0.245 1.229) 1.253 4.657 ( 0.000 -6.246 -3.256) 7.044 4.657 ( 0.000 -6.246 3.256) 7.044 4.677 ( -0.000 -0.694 -12.505) 12.524 4.677 ( -0.000 -0.694 12.505) 12.524 5.575 ( 0.000 -0.309 -5.720) 5.729 5.575 ( 0.000 -0.309 5.720) 5.729 5.643 ( 0.000 0.599 -5.169) 5.204 5.643 ( 0.000 0.599 5.169) 5.204 5.810 ( 0.000 -0.187 -0.698) 0.722 5.810 ( -0.000 -0.187 0.698) 0.722 6.412 ( 0.000 -0.015 -5.408) 5.408 6.412 ( 0.000 -0.015 5.408) 5.408 6.695 ( 0.000 0.587 -1.153) 1.293 6.695 ( 0.000 0.587 1.153) 1.293 7.493 ( 0.000 0.450 -1.401) 1.471 7.493 ( 0.000 0.450 1.401) 1.471 8.019 ( 0.000 -0.633 -1.295) 1.442 8.019 ( 0.000 -0.633 1.295) 1.442 8.395 ( 0.000 0.492 -3.913) 3.944 8.395 ( 0.000 0.492 3.913) 3.944 10.679 ( 0.000 -0.898 -1.098) 1.418 10.679 ( 0.000 -0.898 1.098) 1.418 10.817 ( 0.000 -0.426 -1.345) 1.411 10.817 ( 0.000 -0.426 1.345) 1.411 11.380 ( 0.000 0.445 -0.215) 0.494 11.380 ( 0.000 0.445 0.215) 0.494 11.734 ( 0.000 0.219 -0.702) 0.735 11.734 ( 0.000 0.219 0.702) 0.735 11.742 ( -0.000 0.401 -3.653) 3.675 11.742 ( -0.000 0.401 3.653) 3.675 12.065 ( 0.000 0.236 -0.054) 0.242 12.065 ( 0.000 0.236 0.054) 0.242 12.273 ( -0.000 -0.523 -0.393) 0.654 12.273 ( 0.000 -0.523 0.393) 0.654 12.296 ( -0.000 -0.288 -0.298) 0.414 12.296 ( 0.000 -0.288 0.298) 0.414 12.657 ( 0.000 0.253 -0.512) 0.571 12.657 ( 0.000 0.253 0.512) 0.571 12.853 ( 0.000 -0.133 -0.569) 0.585 12.853 ( 0.000 -0.133 0.569) 0.585 12.871 ( -0.000 -0.192 -2.963) 2.969 12.871 ( -0.000 -0.192 2.963) 2.969 13.373 ( 0.000 -0.104 -4.090) 4.091 13.373 ( 0.000 -0.104 4.090) 4.091 13.485 ( 0.000 -0.078 -1.168) 1.170 13.485 ( 0.000 -0.078 1.168) 1.170 13.859 ( 0.000 0.266 -0.580) 0.639 13.859 ( 0.000 0.266 0.580) 0.639 ======================= Grid point 162 (51/60) ======================= q-point: ( 0.00 0.29 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 0.000 0.101 -1.582) 1.586 0.303 ( 0.000 0.101 1.582) 1.586 0.713 ( 0.000 0.016 -1.657) 1.657 0.713 ( 0.000 0.016 1.657) 1.657 0.796 ( 0.000 3.524 -5.926) 6.894 0.796 ( 0.000 3.524 5.926) 6.894 1.111 ( 0.000 -1.892 -3.882) 4.319 1.111 ( 0.000 -1.892 3.882) 4.319 1.255 ( 0.000 3.206 -14.810) 15.153 1.255 ( 0.000 3.206 14.810) 15.153 1.470 ( 0.000 4.691 -1.915) 5.067 1.470 ( 0.000 4.691 1.915) 5.067 1.646 ( 0.000 0.807 -7.729) 7.771 1.646 ( 0.000 0.807 7.729) 7.771 2.018 ( 0.000 -0.097 -5.784) 5.785 2.018 ( 0.000 -0.097 5.784) 5.785 2.505 ( 0.000 -1.499 -4.112) 4.376 2.505 ( 0.000 -1.499 4.112) 4.376 2.824 ( 0.000 -0.349 -6.238) 6.248 2.824 ( 0.000 -0.349 6.238) 6.248 3.053 ( 0.000 -0.253 -1.123) 1.151 3.053 ( 0.000 -0.253 1.123) 1.151 3.341 ( 0.000 0.026 -1.445) 1.445 3.341 ( 0.000 0.026 1.445) 1.445 3.886 ( 0.000 -0.919 -10.107) 10.149 3.886 ( 0.000 -0.919 10.107) 10.149 4.135 ( 0.000 -1.474 -3.061) 3.397 4.135 ( 0.000 -1.474 3.061) 3.397 4.896 ( 0.000 -5.505 -6.407) 8.447 4.896 ( 0.000 -5.505 6.407) 8.447 4.917 ( 0.000 0.436 -6.439) 6.453 4.917 ( 0.000 0.436 6.439) 6.453 5.497 ( 0.000 -0.722 -6.585) 6.624 5.497 ( 0.000 -0.722 6.585) 6.624 6.536 ( 0.000 1.440 -2.083) 2.532 6.536 ( 0.000 1.440 2.083) 2.532 6.668 ( 0.000 -0.770 -7.008) 7.051 6.668 ( 0.000 -0.770 7.008) 7.051 7.144 ( 0.000 0.215 -0.697) 0.729 7.144 ( 0.000 0.215 0.697) 0.729 8.259 ( 0.000 -0.963 -1.058) 1.431 8.259 ( 0.000 -0.963 1.058) 1.431 8.621 ( 0.000 1.371 -5.988) 6.143 8.621 ( 0.000 1.371 5.988) 6.143 10.754 ( 0.000 -0.781 -1.116) 1.362 10.754 ( 0.000 -0.781 1.116) 1.362 10.823 ( 0.000 -0.809 -1.280) 1.514 10.823 ( 0.000 -0.809 1.280) 1.514 11.692 ( 0.000 0.416 -0.992) 1.076 11.692 ( 0.000 0.416 0.992) 1.076 11.924 ( 0.000 -0.112 -2.836) 2.839 11.924 ( 0.000 -0.112 2.836) 2.839 12.092 ( 0.000 0.189 -0.107) 0.217 12.092 ( 0.000 0.189 0.107) 0.217 12.205 ( 0.000 1.495 -1.455) 2.086 12.205 ( 0.000 1.495 1.455) 2.086 12.319 ( 0.000 0.256 -1.258) 1.284 12.319 ( 0.000 0.256 1.258) 1.284 12.632 ( 0.000 0.349 -0.187) 0.396 12.632 ( 0.000 0.349 0.187) 0.396 12.702 ( 0.000 -0.827 -3.516) 3.612 12.702 ( 0.000 -0.827 3.516) 3.612 13.141 ( 0.000 0.382 -1.027) 1.095 13.141 ( 0.000 0.382 1.027) 1.095 13.208 ( 0.000 0.172 -1.149) 1.162 13.208 ( 0.000 0.172 1.149) 1.162 13.638 ( 0.000 -0.370 -3.614) 3.633 13.638 ( 0.000 -0.370 3.614) 3.633 13.921 ( 0.000 -0.006 -1.467) 1.467 13.921 ( 0.000 -0.006 1.467) 1.467 14.365 ( 0.000 -0.079 -1.821) 1.823 14.365 ( 0.000 -0.079 1.821) 1.823 ======================= Grid point 164 (52/60) ======================= q-point: ( 0.12 0.29 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 7.823 -0.347 -1.772) 8.028 0.406 ( 7.823 -0.347 1.772) 8.028 0.750 ( 2.131 0.374 -0.616) 2.250 0.750 ( 2.131 0.374 0.616) 2.250 0.815 ( 2.686 2.678 -4.973) 6.254 0.815 ( 2.686 2.678 4.973) 6.254 1.104 ( -0.531 -1.917 -3.830) 4.316 1.104 ( -0.531 -1.917 3.830) 4.316 1.464 ( -0.186 4.668 -1.598) 4.938 1.464 ( -0.186 4.668 1.598) 4.938 1.620 ( 1.066 0.560 -7.870) 7.961 1.620 ( 1.066 0.560 7.870) 7.961 1.845 ( 33.876 1.251 -6.460) 34.510 1.845 ( 33.876 1.251 6.460) 34.510 2.057 ( 14.229 0.389 -4.772) 15.013 2.057 ( 14.229 0.389 4.772) 15.013 2.465 ( -3.436 -1.461 -3.528) 5.137 2.465 ( -3.436 -1.461 3.528) 5.137 2.781 ( -2.105 -0.383 -5.238) 5.658 2.781 ( -2.105 -0.383 5.238) 5.658 3.275 ( 6.221 -0.201 -1.271) 6.353 3.275 ( 6.221 -0.201 1.271) 6.353 3.466 ( 20.279 -0.265 -2.332) 20.415 3.466 ( 20.279 -0.265 2.332) 20.415 3.852 ( 1.316 -0.897 -9.678) 9.808 3.852 ( 1.316 -0.897 9.678) 9.808 4.220 ( 6.889 -1.333 -4.004) 8.079 4.220 ( 6.889 -1.333 4.004) 8.079 4.822 ( -3.464 -4.487 -3.843) 6.848 4.822 ( -3.464 -4.487 3.843) 6.848 4.978 ( 3.293 -1.205 -2.059) 4.066 4.978 ( 3.293 -1.205 2.059) 4.066 5.566 ( 6.524 -0.414 -6.069) 8.920 5.566 ( 6.524 -0.414 6.069) 8.920 6.551 ( -0.036 0.265 -3.912) 3.921 6.551 ( -0.036 0.265 3.912) 3.921 6.669 ( 1.702 0.392 -5.087) 5.378 6.669 ( 1.702 0.392 5.087) 5.378 7.201 ( 5.216 0.173 -0.692) 5.265 7.201 ( 5.216 0.173 0.692) 5.265 8.235 ( -2.373 -0.912 -0.991) 2.728 8.235 ( -2.373 -0.912 0.991) 2.728 8.594 ( -2.655 1.274 -5.709) 6.423 8.594 ( -2.655 1.274 5.709) 6.423 10.739 ( -1.430 -0.875 -1.091) 2.000 10.739 ( -1.430 -0.875 1.091) 2.000 10.823 ( -0.058 -0.705 -1.131) 1.334 10.823 ( -0.058 -0.705 1.131) 1.334 11.646 ( -4.454 0.417 -0.954) 4.574 11.646 ( -4.454 0.417 0.954) 4.574 11.855 ( -6.290 -0.093 -2.319) 6.705 11.855 ( -6.290 -0.093 2.319) 6.705 12.084 ( -1.304 0.378 -0.545) 1.463 12.084 ( -1.304 0.378 0.545) 1.463 12.194 ( -1.131 1.229 -1.245) 2.083 12.194 ( -1.131 1.229 1.245) 2.083 12.292 ( -2.498 0.087 -1.027) 2.702 12.292 ( -2.498 0.087 1.027) 2.702 12.607 ( -2.234 0.230 -0.101) 2.248 12.607 ( -2.234 0.230 0.101) 2.248 12.695 ( -0.759 -0.614 -3.265) 3.408 12.695 ( -0.759 -0.614 3.265) 3.408 13.097 ( -4.546 0.314 -0.720) 4.613 13.097 ( -4.546 0.314 0.720) 4.613 13.192 ( -1.867 0.132 -1.087) 2.164 13.192 ( -1.867 0.132 1.087) 2.164 13.618 ( -2.026 -0.300 -3.667) 4.200 13.618 ( -2.026 -0.300 3.667) 4.200 13.831 ( -8.671 -0.034 -1.469) 8.794 13.831 ( -8.671 -0.034 1.469) 8.794 14.276 ( -8.549 -0.026 -1.734) 8.723 14.276 ( -8.549 -0.026 1.734) 8.723 ======================= Grid point 166 (53/60) ======================= q-point: ( 0.25 0.29 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 6.394 -0.824 -1.785) 6.690 0.550 ( 6.394 -0.824 1.785) 6.690 0.789 ( 1.853 -0.263 -0.098) 1.875 0.789 ( 1.853 -0.263 0.098) 1.875 0.898 ( 5.373 1.623 -3.207) 6.464 0.898 ( 5.373 1.623 3.207) 6.464 1.098 ( -0.013 -1.750 -3.426) 3.847 1.098 ( -0.013 -1.750 3.426) 3.847 1.467 ( 0.754 4.581 -0.925) 4.734 1.467 ( 0.754 4.581 0.925) 4.734 1.611 ( -0.610 0.628 -6.578) 6.636 1.611 ( -0.610 0.628 6.578) 6.636 1.985 ( 1.330 -0.851 -5.543) 5.764 1.985 ( 1.330 -0.851 5.543) 5.764 2.387 ( -2.760 -1.209 -2.031) 3.634 2.387 ( -2.760 -1.209 2.031) 3.634 2.739 ( 1.809 -0.071 -4.127) 4.506 2.739 ( 1.809 -0.071 4.127) 4.506 2.857 ( 30.613 -0.401 -2.470) 30.715 2.857 ( 30.613 -0.401 2.470) 30.715 3.277 ( -1.801 -0.119 -1.980) 2.679 3.277 ( -1.801 -0.119 1.980) 2.679 3.664 ( 4.565 -0.776 -3.194) 5.626 3.664 ( 4.565 -0.776 3.194) 5.626 4.259 ( 22.113 -1.244 -4.730) 22.647 4.259 ( 22.113 -1.244 4.730) 22.647 4.405 ( 20.602 -1.203 -2.235) 20.758 4.405 ( 20.602 -1.203 2.235) 20.758 4.781 ( 0.925 -5.344 -4.409) 6.990 4.781 ( 0.925 -5.344 4.409) 6.990 5.106 ( 11.595 -0.185 -3.370) 12.076 5.106 ( 11.595 -0.185 3.370) 12.076 5.711 ( 7.145 -0.216 -5.700) 9.142 5.711 ( 7.145 -0.216 5.700) 9.142 6.518 ( -2.344 -0.699 -6.993) 7.409 6.518 ( -2.344 -0.699 6.993) 7.409 6.737 ( 3.552 1.337 -1.898) 4.244 6.737 ( 3.552 1.337 1.898) 4.244 7.320 ( 6.500 0.204 -0.716) 6.543 7.320 ( 6.500 0.204 0.716) 6.543 8.169 ( -4.419 -0.790 -0.855) 4.570 8.169 ( -4.419 -0.790 0.855) 4.570 8.525 ( -4.237 1.006 -4.991) 6.624 8.525 ( -4.237 1.006 4.991) 6.624 10.705 ( -1.913 -1.013 -1.186) 2.468 10.705 ( -1.913 -1.013 1.186) 2.468 10.819 ( -0.365 -0.580 -1.019) 1.228 10.819 ( -0.365 -0.580 1.019) 1.228 11.537 ( -6.072 0.468 -0.723) 6.133 11.537 ( -6.072 0.468 0.723) 6.133 11.716 ( -6.873 -0.069 -2.000) 7.158 11.716 ( -6.873 -0.069 2.000) 7.158 12.031 ( -4.249 0.704 -1.439) 4.541 12.031 ( -4.249 0.704 1.439) 4.541 12.159 ( -2.492 0.662 -0.756) 2.687 12.159 ( -2.492 0.662 0.756) 2.687 12.237 ( -2.615 -0.252 -0.584) 2.691 12.237 ( -2.615 -0.252 0.584) 2.691 12.553 ( -3.536 0.100 -0.263) 3.548 12.553 ( -3.536 0.100 0.263) 3.548 12.677 ( -0.936 -0.256 -2.851) 3.011 12.677 ( -0.936 -0.256 2.851) 3.011 12.964 ( -8.704 0.050 -0.464) 8.716 12.964 ( -8.704 0.050 0.464) 8.716 13.129 ( -4.737 0.032 -1.170) 4.879 13.129 ( -4.737 0.032 1.170) 4.879 13.558 ( -4.338 -0.100 -3.681) 5.690 13.558 ( -4.338 -0.100 3.681) 5.690 13.628 ( -10.340 -0.164 -1.331) 10.426 13.628 ( -10.340 -0.164 1.331) 10.426 14.076 ( -10.425 0.128 -1.381) 10.517 14.076 ( -10.425 0.128 1.381) 10.517 ======================= Grid point 168 (54/60) ======================= q-point: ( 0.38 0.29 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 3.467 -1.030 -1.375) 3.869 0.647 ( 3.467 -1.030 1.375) 3.869 0.819 ( 1.070 -0.781 -0.369) 1.375 0.819 ( 1.070 -0.781 0.369) 1.375 1.002 ( 4.651 0.173 -1.850) 5.008 1.002 ( 4.651 0.173 1.850) 5.008 1.102 ( 0.178 -0.938 -2.811) 2.969 1.102 ( 0.178 -0.938 2.811) 2.969 1.495 ( 1.809 4.321 -1.535) 4.930 1.495 ( 1.809 4.321 1.535) 4.930 1.605 ( 0.018 1.556 -4.293) 4.566 1.605 ( 0.018 1.556 4.293) 4.566 1.999 ( -0.305 -2.137 -6.456) 6.807 1.999 ( -0.305 -2.137 6.456) 6.807 2.380 ( 2.539 -1.762 -2.443) 3.940 2.380 ( 2.539 -1.762 2.443) 3.940 2.721 ( -1.962 -0.717 -3.733) 4.278 2.721 ( -1.962 -0.717 3.733) 4.278 3.040 ( -2.807 -0.704 -2.416) 3.770 3.040 ( -2.807 -0.704 2.416) 3.770 3.236 ( -4.854 0.103 -5.954) 7.683 3.236 ( -4.854 0.103 5.954) 7.683 3.937 ( 15.766 -0.697 -1.179) 15.826 3.937 ( 15.766 -0.697 1.179) 15.826 4.431 ( 5.560 -4.662 -6.717) 9.887 4.431 ( 5.560 -4.662 6.717) 9.887 4.657 ( 0.752 -3.388 -2.663) 4.375 4.657 ( 0.752 -3.388 2.663) 4.375 5.179 ( 31.175 -0.686 -2.670) 31.297 5.179 ( 31.175 -0.686 2.670) 31.297 5.432 ( 19.865 0.619 -6.279) 20.843 5.432 ( 19.865 0.619 6.279) 20.843 5.804 ( 1.804 -0.354 -4.682) 5.030 5.804 ( 1.804 -0.354 4.682) 5.030 6.466 ( -3.376 -0.526 -7.321) 8.079 6.466 ( -3.376 -0.526 7.321) 8.079 6.755 ( -2.053 1.217 -0.977) 2.579 6.755 ( -2.053 1.217 0.977) 2.579 7.440 ( 5.507 0.386 -1.094) 5.628 7.440 ( 5.507 0.386 1.094) 5.628 8.069 ( -5.357 -0.713 -0.871) 5.474 8.069 ( -5.357 -0.713 0.871) 5.474 8.444 ( -3.505 0.692 -4.238) 5.543 8.444 ( -3.505 0.692 4.238) 5.543 10.671 ( -1.412 -1.107 -1.322) 2.229 10.671 ( -1.412 -1.107 1.322) 2.229 10.811 ( -0.414 -0.540 -1.039) 1.242 10.811 ( -0.414 -0.540 1.039) 1.242 11.433 ( -4.123 0.527 -0.349) 4.171 11.433 ( -4.123 0.527 0.349) 4.171 11.644 ( 0.727 0.082 -2.199) 2.317 11.644 ( 0.727 0.082 2.199) 2.317 11.916 ( -7.675 0.653 -2.208) 8.013 11.916 ( -7.675 0.653 2.208) 8.013 12.102 ( -2.851 0.387 -0.203) 2.884 12.102 ( -2.851 0.387 0.203) 2.884 12.212 ( 0.444 -0.528 -0.274) 0.742 12.212 ( 0.444 -0.528 0.274) 0.742 12.439 ( -8.585 -0.125 -0.163) 8.588 12.439 ( -8.585 -0.125 0.163) 8.588 12.666 ( -0.222 0.135 -1.472) 1.494 12.666 ( -0.222 0.135 1.472) 1.494 12.823 ( -3.331 -0.292 -1.272) 3.578 12.823 ( -3.331 -0.292 1.272) 3.578 13.003 ( -7.878 -0.060 -0.393) 7.888 13.003 ( -7.878 -0.060 0.393) 7.888 13.430 ( -6.165 -0.099 -3.713) 7.198 13.430 ( -6.165 -0.099 3.713) 7.198 13.512 ( -2.929 -0.142 -1.346) 3.227 13.512 ( -2.929 -0.142 1.346) 3.227 13.917 ( -5.411 0.300 -0.691) 5.463 13.917 ( -5.411 0.300 0.691) 5.463 ======================= Grid point 170 (55/60) ======================= q-point: (-0.50 0.29 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 -1.154 -1.116) 1.605 0.682 ( 0.000 -1.154 1.116) 1.605 0.829 ( 0.000 -0.936 -0.596) 1.110 0.829 ( 0.000 -0.936 0.596) 1.110 1.055 ( 0.000 -1.048 -3.130) 3.301 1.055 ( -0.000 -1.048 3.130) 3.301 1.100 ( 0.000 0.150 -2.865) 2.869 1.100 ( 0.000 0.150 2.865) 2.869 1.517 ( 0.000 3.429 -2.871) 4.472 1.517 ( 0.000 3.429 2.871) 4.472 1.609 ( 0.000 3.280 -1.930) 3.806 1.609 ( 0.000 3.280 1.930) 3.806 1.987 ( 0.000 -3.032 -8.103) 8.652 1.987 ( 0.000 -3.032 8.103) 8.652 2.433 ( 0.000 -2.483 -3.915) 4.636 2.433 ( 0.000 -2.483 3.915) 4.636 2.681 ( 0.000 -1.084 -3.920) 4.067 2.681 ( 0.000 -1.084 3.920) 4.067 3.008 ( 0.000 -0.226 -2.926) 2.935 3.008 ( 0.000 -0.226 2.926) 2.935 3.163 ( 0.000 0.270 -5.934) 5.940 3.163 ( 0.000 0.270 5.934) 5.940 4.082 ( 0.000 -0.953 -2.374) 2.558 4.082 ( 0.000 -0.953 2.374) 2.558 4.498 ( 0.000 -7.898 -5.016) 9.357 4.498 ( 0.000 -7.898 5.016) 9.357 4.661 ( 0.000 -0.761 -12.546) 12.569 4.661 ( 0.000 -0.761 12.546) 12.569 5.567 ( 0.000 -0.374 -6.374) 6.385 5.567 ( 0.000 -0.374 6.374) 6.385 5.658 ( 0.000 0.773 -5.690) 5.742 5.658 ( 0.000 0.773 5.690) 5.742 5.805 ( 0.000 -0.276 -1.234) 1.264 5.805 ( -0.000 -0.276 1.234) 1.264 6.409 ( 0.000 -0.233 -6.559) 6.563 6.409 ( 0.000 -0.233 6.559) 6.563 6.712 ( 0.000 0.944 -1.269) 1.582 6.712 ( 0.000 0.944 1.269) 1.582 7.504 ( 0.000 0.578 -1.582) 1.684 7.504 ( 0.000 0.578 1.582) 1.684 8.003 ( 0.000 -0.769 -1.094) 1.337 8.003 ( 0.000 -0.769 1.094) 1.337 8.407 ( 0.000 0.548 -3.929) 3.967 8.407 ( 0.000 0.548 3.929) 3.967 10.656 ( 0.000 -1.144 -1.374) 1.788 10.656 ( 0.000 -1.144 1.374) 1.788 10.806 ( 0.000 -0.539 -1.063) 1.192 10.806 ( 0.000 -0.539 1.063) 1.192 11.391 ( 0.000 0.546 -0.296) 0.621 11.391 ( 0.000 0.546 0.296) 0.621 11.739 ( 0.000 0.281 -0.704) 0.758 11.739 ( -0.000 0.281 0.704) 0.758 11.752 ( -0.000 0.474 -4.047) 4.074 11.752 ( 0.000 0.474 4.047) 4.074 12.071 ( 0.000 0.327 -0.061) 0.333 12.071 ( 0.000 0.327 0.061) 0.333 12.260 ( -0.000 -0.636 -0.541) 0.835 12.260 ( 0.000 -0.636 0.541) 0.835 12.289 ( 0.000 -0.331 -0.252) 0.415 12.289 ( 0.000 -0.331 0.252) 0.415 12.663 ( 0.000 0.290 -0.346) 0.451 12.663 ( 0.000 0.290 0.346) 0.451 12.849 ( 0.000 -0.193 -0.819) 0.841 12.849 ( 0.000 -0.193 0.819) 0.841 12.866 ( -0.000 -0.248 -2.969) 2.980 12.866 ( -0.000 -0.248 2.969) 2.980 13.370 ( 0.000 -0.136 -4.237) 4.240 13.370 ( 0.000 -0.136 4.237) 4.240 13.483 ( 0.000 -0.100 -0.886) 0.892 13.483 ( 0.000 -0.100 0.886) 0.892 13.866 ( 0.000 0.365 -0.330) 0.492 13.866 ( 0.000 0.365 0.330) 0.492 ======================= Grid point 180 (56/60) ======================= q-point: ( 0.00 0.43 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 0.000 0.115 -1.112) 1.118 0.306 ( 0.000 0.115 1.112) 1.118 0.713 ( 0.000 0.003 -1.463) 1.463 0.713 ( 0.000 0.003 1.463) 1.463 0.868 ( 0.000 2.549 -3.616) 4.424 0.868 ( 0.000 2.549 3.616) 4.424 1.067 ( 0.000 -1.780 -5.460) 5.743 1.067 ( 0.000 -1.780 5.460) 5.743 1.307 ( 0.000 1.416 -13.395) 13.470 1.307 ( 0.000 1.416 13.395) 13.470 1.524 ( 0.000 0.756 -2.748) 2.850 1.524 ( 0.000 0.756 2.748) 2.850 1.672 ( 0.000 1.337 -5.279) 5.446 1.672 ( 0.000 1.337 5.279) 5.446 2.022 ( 0.000 0.118 -2.076) 2.080 2.022 ( 0.000 0.118 2.076) 2.080 2.479 ( 0.000 -0.695 -3.265) 3.338 2.479 ( 0.000 -0.695 3.265) 3.338 2.819 ( 0.000 -0.133 -6.884) 6.885 2.819 ( 0.000 -0.133 6.884) 6.885 3.050 ( 0.000 -0.069 -0.367) 0.373 3.050 ( 0.000 -0.069 0.367) 0.373 3.340 ( 0.000 -0.052 -0.528) 0.530 3.340 ( 0.000 -0.052 0.528) 0.530 3.870 ( 0.000 -0.423 -10.730) 10.738 3.870 ( 0.000 -0.423 10.730) 10.738 4.104 ( 0.000 -1.074 -3.204) 3.379 4.104 ( 0.000 -1.074 3.204) 3.379 4.809 ( 0.000 -2.327 -7.404) 7.761 4.809 ( 0.000 -2.327 7.404) 7.761 4.924 ( 0.000 0.221 -6.290) 6.294 4.924 ( 0.000 0.221 6.290) 6.294 5.487 ( 0.000 -0.262 -7.215) 7.220 5.487 ( 0.000 -0.262 7.215) 7.220 6.558 ( 0.000 0.589 -2.401) 2.472 6.558 ( 0.000 0.589 2.401) 2.472 6.654 ( 0.000 -0.401 -6.921) 6.933 6.654 ( 0.000 -0.401 6.921) 6.933 7.148 ( 0.000 0.131 -0.538) 0.554 7.148 ( 0.000 0.131 0.538) 0.554 8.244 ( 0.000 -0.405 -1.065) 1.139 8.244 ( 0.000 -0.405 1.065) 1.139 8.642 ( 0.000 0.554 -6.440) 6.464 8.642 ( 0.000 0.554 6.440) 6.464 10.741 ( 0.000 -0.351 -1.328) 1.374 10.741 ( 0.000 -0.351 1.328) 1.374 10.810 ( 0.000 -0.363 -1.023) 1.085 10.810 ( 0.000 -0.363 1.023) 1.085 11.698 ( 0.000 0.190 -0.424) 0.464 11.698 ( 0.000 0.190 0.424) 0.464 11.922 ( 0.000 -0.062 -2.861) 2.862 11.922 ( 0.000 -0.062 2.861) 2.862 12.095 ( 0.000 0.085 -0.169) 0.189 12.095 ( 0.000 0.085 0.169) 0.189 12.229 ( 0.000 0.662 -1.157) 1.333 12.229 ( 0.000 0.662 1.157) 1.333 12.323 ( 0.000 0.112 -1.316) 1.321 12.323 ( 0.000 0.112 1.316) 1.321 12.638 ( 0.000 0.156 -0.360) 0.392 12.638 ( 0.000 0.156 0.360) 0.392 12.691 ( 0.000 -0.279 -3.430) 3.441 12.691 ( 0.000 -0.279 3.430) 3.441 13.147 ( 0.000 0.169 -0.744) 0.763 13.147 ( 0.000 0.169 0.744) 0.763 13.210 ( 0.000 0.079 -1.045) 1.048 13.210 ( 0.000 0.079 1.045) 1.048 13.632 ( 0.000 -0.152 -3.339) 3.342 13.632 ( 0.000 -0.152 3.339) 3.342 13.920 ( 0.000 -0.038 -1.500) 1.500 13.920 ( 0.000 -0.038 1.500) 1.500 14.364 ( 0.000 -0.004 -0.626) 0.626 14.364 ( 0.000 -0.004 0.626) 0.626 ======================= Grid point 182 (57/60) ======================= q-point: ( 0.12 0.43 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 7.279 -0.015 -0.826) 7.326 0.403 ( 7.279 -0.015 0.826) 7.326 0.749 ( 1.898 -0.163 -0.696) 2.029 0.749 ( 1.898 -0.163 0.696) 2.029 0.881 ( 2.045 2.529 -3.065) 4.469 0.881 ( 2.045 2.529 3.065) 4.469 1.058 ( -0.640 -1.909 -5.288) 5.658 1.058 ( -0.640 -1.909 5.288) 5.658 1.517 ( -0.179 0.671 -2.520) 2.614 1.517 ( -0.179 0.671 2.520) 2.614 1.643 ( 1.258 1.349 -4.366) 4.739 1.643 ( 1.258 1.349 4.366) 4.739 1.867 ( 29.150 0.547 -4.665) 29.526 1.867 ( 29.150 0.547 4.665) 29.526 2.068 ( 16.981 0.340 -1.996) 17.101 2.068 ( 16.981 0.340 1.996) 17.101 2.444 ( -3.082 -0.426 -3.363) 4.582 2.444 ( -3.082 -0.426 3.363) 4.582 2.773 ( -2.222 -0.247 -5.855) 6.267 2.773 ( -2.222 -0.247 5.855) 6.267 3.272 ( 6.257 -0.072 -1.267) 6.384 3.272 ( 6.257 -0.072 1.267) 6.384 3.460 ( 19.380 -0.248 -2.115) 19.497 3.460 ( 19.380 -0.248 2.115) 19.497 3.836 ( 1.760 -0.493 -9.666) 9.838 3.836 ( 1.760 -0.493 9.666) 9.838 4.194 ( 7.137 -0.839 -4.058) 8.253 4.194 ( 7.137 -0.839 4.058) 8.253 4.741 ( -4.452 -2.330 -6.375) 8.117 4.741 ( -4.452 -2.330 6.375) 8.117 4.968 ( 3.546 -0.065 -2.397) 4.281 4.968 ( 3.546 -0.065 2.397) 4.281 5.560 ( 6.821 -0.151 -6.588) 9.484 5.560 ( 6.821 -0.151 6.588) 9.484 6.552 ( -1.622 -0.061 -4.941) 5.201 6.552 ( -1.622 -0.061 4.941) 5.201 6.677 ( 3.301 0.267 -4.396) 5.504 6.677 ( 3.301 0.267 4.396) 5.504 7.204 ( 5.176 0.106 -0.544) 5.205 7.204 ( 5.176 0.106 0.544) 5.205 8.221 ( -2.296 -0.384 -0.959) 2.518 8.221 ( -2.296 -0.384 0.959) 2.518 8.614 ( -2.802 0.517 -6.097) 6.730 8.614 ( -2.802 0.517 6.097) 6.730 10.725 ( -1.553 -0.396 -1.243) 2.028 10.725 ( -1.553 -0.396 1.243) 2.028 10.812 ( 0.072 -0.315 -0.798) 0.861 10.812 ( 0.072 -0.315 0.798) 0.861 11.653 ( -4.439 0.192 -0.433) 4.464 11.653 ( -4.439 0.192 0.433) 4.464 11.853 ( -6.271 -0.052 -2.360) 6.701 11.853 ( -6.271 -0.052 2.360) 6.701 12.090 ( -1.033 0.147 -0.453) 1.137 12.090 ( -1.033 0.147 0.453) 1.137 12.214 ( -1.531 0.571 -1.073) 1.955 12.214 ( -1.531 0.571 1.073) 1.955 12.293 ( -2.738 0.038 -1.057) 2.935 12.293 ( -2.738 0.038 1.057) 2.935 12.611 ( -2.362 0.098 -0.148) 2.369 12.611 ( -2.362 0.098 0.148) 2.369 12.686 ( -0.533 -0.209 -3.096) 3.148 12.686 ( -0.533 -0.209 3.096) 3.148 13.102 ( -4.663 0.136 -0.481) 4.690 13.102 ( -4.663 0.136 0.481) 4.690 13.194 ( -1.942 0.062 -0.965) 2.170 13.194 ( -1.942 0.062 0.965) 2.170 13.613 ( -1.912 -0.120 -3.438) 3.935 13.613 ( -1.912 -0.120 3.438) 3.935 13.829 ( -8.726 -0.053 -1.491) 8.852 13.829 ( -8.726 -0.053 1.491) 8.852 14.276 ( -8.463 0.019 -0.642) 8.488 14.276 ( -8.463 0.019 0.642) 8.488 ======================= Grid point 184 (58/60) ======================= q-point: ( 0.25 0.43 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 6.190 -0.217 -0.558) 6.219 0.540 ( 6.190 -0.217 0.558) 6.219 0.781 ( 1.471 -0.323 -0.499) 1.586 0.781 ( 1.471 -0.323 0.499) 1.586 0.942 ( 3.750 1.910 -2.912) 5.117 0.942 ( 3.750 1.910 2.912) 5.117 1.055 ( 0.645 -1.816 -4.168) 4.592 1.055 ( 0.645 -1.816 4.168) 4.592 1.523 ( 0.963 0.771 -1.142) 1.681 1.523 ( 0.963 0.771 1.142) 1.681 1.636 ( -0.498 1.432 -3.864) 4.151 1.636 ( -0.498 1.432 3.864) 4.151 1.970 ( 0.302 -0.601 -4.223) 4.276 1.970 ( 0.302 -0.601 4.223) 4.276 2.377 ( -2.763 0.082 -3.058) 4.122 2.377 ( -2.763 0.082 3.058) 4.122 2.732 ( 0.505 -0.329 -4.617) 4.657 2.732 ( 0.505 -0.329 4.617) 4.657 2.855 ( 30.416 0.064 -2.500) 30.519 2.855 ( 30.416 0.064 2.500) 30.519 3.273 ( -1.522 -0.160 -2.621) 3.035 3.273 ( -1.522 -0.160 2.621) 3.035 3.648 ( 4.749 -0.571 -3.803) 6.111 3.648 ( 4.749 -0.571 3.803) 6.111 4.232 ( 18.466 -0.975 -5.728) 19.358 4.232 ( 18.466 -0.975 5.728) 19.358 4.388 ( 21.522 -0.380 -0.915) 21.545 4.388 ( 21.522 -0.380 0.915) 21.545 4.695 ( 2.980 -2.316 -5.471) 6.646 4.695 ( 2.980 -2.316 5.471) 6.646 5.106 ( 12.099 0.059 -3.113) 12.493 5.106 ( 12.099 0.059 3.113) 12.493 5.708 ( 7.115 -0.085 -6.105) 9.376 5.708 ( 7.115 -0.085 6.105) 9.376 6.507 ( -2.388 -0.339 -7.362) 7.747 6.507 ( -2.388 -0.339 7.362) 7.747 6.759 ( 3.653 0.579 -1.957) 4.184 6.759 ( 3.653 0.579 1.957) 4.184 7.323 ( 6.576 0.107 -0.655) 6.609 7.323 ( 6.576 0.107 0.655) 6.609 8.156 ( -4.317 -0.335 -0.730) 4.391 8.156 ( -4.317 -0.335 0.730) 4.391 8.540 ( -4.490 0.413 -5.229) 6.905 8.540 ( -4.490 0.413 5.229) 6.905 10.688 ( -2.011 -0.458 -1.302) 2.439 10.688 ( -2.011 -0.458 1.302) 2.439 10.810 ( -0.297 -0.259 -0.578) 0.700 10.810 ( -0.297 -0.259 0.578) 0.700 11.545 ( -6.010 0.214 -0.337) 6.023 11.545 ( -6.010 0.214 0.337) 6.023 11.714 ( -6.825 -0.039 -2.079) 7.135 11.714 ( -6.825 -0.039 2.079) 7.135 12.041 ( -4.099 0.283 -1.421) 4.348 12.041 ( -4.099 0.283 1.421) 4.348 12.171 ( -2.867 0.340 -0.686) 2.968 12.171 ( -2.867 0.340 0.686) 2.968 12.233 ( -2.930 -0.117 -0.611) 2.995 12.233 ( -2.930 -0.117 0.611) 2.995 12.555 ( -3.630 0.045 -0.328) 3.645 12.555 ( -3.630 0.045 0.328) 3.645 12.673 ( -0.646 -0.093 -2.725) 2.802 12.673 ( -0.646 -0.093 2.725) 2.802 12.965 ( -9.035 0.016 -0.502) 9.049 12.965 ( -9.035 0.016 0.502) 9.049 13.129 ( -4.816 0.012 -1.100) 4.940 13.129 ( -4.816 0.012 1.100) 4.940 13.557 ( -4.084 -0.024 -3.583) 5.433 13.557 ( -4.084 -0.024 3.583) 5.433 13.625 ( -10.540 -0.112 -1.363) 10.629 13.625 ( -10.540 -0.112 1.363) 10.629 14.079 ( -10.277 0.081 -0.619) 10.296 14.079 ( -10.277 0.081 0.619) 10.296 ======================= Grid point 186 (59/60) ======================= q-point: ( 0.38 0.43 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 3.310 -0.297 -0.445) 3.353 0.633 ( 3.310 -0.297 0.445) 3.353 0.804 ( 0.846 -0.450 -0.258) 0.993 0.804 ( 0.846 -0.450 0.258) 0.993 1.009 ( 2.758 0.317 -3.309) 4.319 1.009 ( 2.758 0.317 3.309) 4.319 1.083 ( 1.706 -0.643 -3.310) 3.779 1.083 ( 1.706 -0.643 3.310) 3.779 1.550 ( 1.394 0.924 -3.397) 3.787 1.550 ( 1.394 0.924 3.397) 3.787 1.641 ( 1.242 1.533 -1.957) 2.779 1.641 ( 1.242 1.533 1.957) 2.779 1.969 ( -0.747 -0.804 -7.181) 7.265 1.969 ( -0.747 -0.804 7.181) 7.265 2.358 ( 1.083 -0.410 -2.143) 2.435 2.358 ( 1.083 -0.410 2.143) 2.435 2.705 ( -2.265 -0.513 -3.980) 4.608 2.705 ( -2.265 -0.513 3.980) 4.608 3.030 ( -2.378 -0.280 -2.776) 3.666 3.030 ( -2.378 -0.280 2.776) 3.666 3.238 ( -4.740 0.045 -6.696) 8.204 3.238 ( -4.740 0.045 6.696) 8.204 3.919 ( 15.351 -0.746 -0.764) 15.388 3.919 ( 15.351 -0.746 0.764) 15.388 4.345 ( 2.148 -2.540 -2.570) 4.204 4.345 ( 2.148 -2.540 2.570) 4.204 4.613 ( 3.104 -0.963 -5.584) 6.461 4.613 ( 3.104 -0.963 5.584) 6.461 5.169 ( 31.897 -0.272 -2.775) 32.019 5.169 ( 31.897 -0.272 2.775) 32.019 5.443 ( 20.358 0.296 -6.755) 21.451 5.443 ( 20.358 0.296 6.755) 21.451 5.798 ( 1.626 -0.162 -4.894) 5.160 5.798 ( 1.626 -0.162 4.894) 5.160 6.457 ( -3.113 -0.263 -7.786) 8.389 6.457 ( -3.113 -0.263 7.786) 8.389 6.775 ( -2.252 0.559 -1.071) 2.556 6.775 ( -2.252 0.559 1.071) 2.556 7.446 ( 5.713 0.179 -1.172) 5.834 7.446 ( 5.713 0.179 1.172) 5.834 8.058 ( -5.371 -0.306 -0.673) 5.421 8.058 ( -5.371 -0.306 0.673) 5.421 8.455 ( -3.720 0.284 -4.320) 5.708 8.455 ( -3.720 0.284 4.320) 5.708 10.653 ( -1.470 -0.500 -1.431) 2.112 10.653 ( -1.470 -0.500 1.431) 2.112 10.802 ( -0.408 -0.243 -0.519) 0.704 10.802 ( -0.408 -0.243 0.519) 0.704 11.442 ( -4.103 0.233 -0.233) 4.116 11.442 ( -4.103 0.233 0.233) 4.116 11.645 ( 0.940 0.035 -2.299) 2.484 11.645 ( 0.940 0.035 2.299) 2.484 11.926 ( -7.837 0.279 -2.311) 8.176 11.926 ( -7.837 0.279 2.311) 8.176 12.109 ( -2.992 0.193 -0.112) 3.000 12.109 ( -2.992 0.193 0.112) 3.000 12.203 ( 0.338 -0.232 -0.368) 0.551 12.203 ( 0.338 -0.232 0.368) 0.551 12.438 ( -8.886 -0.047 -0.139) 8.887 12.438 ( -8.886 -0.047 0.139) 8.887 12.668 ( 0.047 0.063 -1.380) 1.383 12.668 ( 0.047 0.063 1.380) 1.383 12.818 ( -3.456 -0.145 -1.101) 3.630 12.818 ( -3.456 -0.145 1.101) 3.630 13.002 ( -7.979 -0.032 -0.238) 7.983 13.002 ( -7.979 -0.032 0.238) 7.983 13.428 ( -6.255 -0.045 -3.792) 7.315 13.428 ( -6.255 -0.045 3.792) 7.315 13.510 ( -2.824 -0.068 -1.180) 3.062 13.510 ( -2.824 -0.068 1.180) 3.062 13.922 ( -5.310 0.148 -0.341) 5.323 13.922 ( -5.310 0.148 0.341) 5.323 ======================= Grid point 188 (60/60) ======================= q-point: (-0.50 0.43 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 -0.350 -0.372) 0.511 0.666 ( 0.000 -0.350 0.372) 0.511 0.812 ( 0.000 -0.499 -0.184) 0.532 0.812 ( 0.000 -0.499 0.184) 0.532 1.038 ( 0.000 -0.483 -3.309) 3.344 1.038 ( 0.000 -0.483 3.309) 3.344 1.102 ( 0.000 0.070 -3.525) 3.526 1.102 ( 0.000 0.070 3.525) 3.526 1.563 ( 0.000 0.978 -5.295) 5.385 1.563 ( 0.000 0.978 5.295) 5.385 1.665 ( 0.000 1.640 -2.021) 2.603 1.665 ( 0.000 1.640 2.021) 2.603 1.952 ( 0.000 -0.512 -8.945) 8.959 1.952 ( 0.000 -0.512 8.945) 8.959 2.386 ( 0.000 -1.514 -2.266) 2.725 2.386 ( 0.000 -1.514 2.266) 2.725 2.667 ( 0.000 -0.275 -3.544) 3.555 2.667 ( 0.000 -0.275 3.544) 3.555 3.005 ( 0.000 -0.114 -3.898) 3.900 3.005 ( 0.000 -0.114 3.898) 3.900 3.166 ( 0.000 0.076 -6.635) 6.635 3.166 ( 0.000 0.076 6.635) 6.635 4.057 ( 0.000 -1.074 -2.081) 2.342 4.057 ( 0.000 -1.074 2.081) 2.342 4.374 ( 0.000 -3.206 -6.283) 7.054 4.374 ( 0.000 -3.206 6.283) 7.054 4.649 ( 0.000 -0.301 -12.389) 12.393 4.649 ( 0.000 -0.301 12.389) 12.393 5.561 ( 0.000 -0.164 -6.690) 6.692 5.561 ( 0.000 -0.164 6.690) 6.692 5.671 ( -0.000 0.362 -6.171) 6.181 5.671 ( 0.000 0.362 6.171) 6.181 5.800 ( 0.000 -0.145 -1.611) 1.618 5.800 ( -0.000 -0.145 1.611) 1.618 6.404 ( 0.000 -0.164 -7.389) 7.391 6.404 ( 0.000 -0.164 7.389) 7.391 6.728 ( 0.000 0.477 -1.315) 1.399 6.728 ( 0.000 0.477 1.315) 1.399 7.514 ( 0.000 0.265 -1.744) 1.764 7.514 ( 0.000 0.265 1.744) 1.764 7.991 ( 0.000 -0.337 -0.913) 0.973 7.991 ( 0.000 -0.337 0.913) 0.973 8.416 ( 0.000 0.223 -3.938) 3.944 8.416 ( 0.000 0.223 3.938) 3.944 10.637 ( 0.000 -0.517 -1.480) 1.568 10.637 ( 0.000 -0.517 1.480) 1.568 10.797 ( 0.000 -0.243 -0.515) 0.570 10.797 ( 0.000 -0.243 0.515) 0.570 11.400 ( 0.000 0.239 -0.264) 0.356 11.400 ( 0.000 0.239 0.264) 0.356 11.744 ( 0.000 0.128 -0.489) 0.506 11.744 ( -0.000 0.128 0.489) 0.506 11.760 ( -0.000 0.202 -4.319) 4.324 11.760 ( 0.000 0.202 4.319) 4.324 12.076 ( 0.000 0.157 -0.042) 0.163 12.076 ( 0.000 0.157 0.042) 0.163 12.250 ( -0.000 -0.277 -0.646) 0.702 12.250 ( -0.000 -0.277 0.646) 0.702 12.284 ( 0.000 -0.137 -0.150) 0.203 12.284 ( 0.000 -0.137 0.150) 0.203 12.667 ( 0.000 0.120 -0.127) 0.174 12.667 ( 0.000 0.120 0.127) 0.174 12.846 ( 0.000 -0.095 -0.793) 0.799 12.846 ( 0.000 -0.095 0.793) 0.799 12.862 ( -0.000 -0.113 -2.995) 2.997 12.862 ( -0.000 -0.113 2.995) 2.997 13.368 ( 0.000 -0.062 -4.365) 4.365 13.368 ( 0.000 -0.062 4.365) 4.365 13.482 ( 0.000 -0.045 -0.667) 0.668 13.482 ( 0.000 -0.045 0.667) 0.668 13.872 ( 0.000 0.174 -0.135) 0.220 13.872 ( 0.000 0.174 0.135) 0.220 =================== 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 3/16128 10.0 1.632 0.452 0.482 0.000 0.000 0.000 3/16128 20.0 1.246 0.296 0.402 0.000 0.000 0.000 3/16128 30.0 1.479 0.222 0.356 0.000 0.000 0.000 3/16128 40.0 1.764 0.182 0.335 0.000 0.000 0.000 3/16128 50.0 1.986 0.157 0.327 0.000 0.000 0.000 3/16128 60.0 2.115 0.140 0.323 0.000 0.000 0.000 3/16128 70.0 2.164 0.127 0.320 0.000 0.000 0.000 3/16128 80.0 2.159 0.116 0.315 0.000 0.000 0.000 3/16128 90.0 2.122 0.107 0.309 0.000 0.000 0.000 3/16128 100.0 2.068 0.099 0.302 0.000 0.000 0.000 3/16128 110.0 2.004 0.093 0.293 0.000 0.000 0.000 3/16128 120.0 1.938 0.087 0.284 0.000 0.000 0.000 3/16128 130.0 1.871 0.082 0.275 0.000 0.000 0.000 3/16128 140.0 1.805 0.077 0.266 0.000 0.000 0.000 3/16128 150.0 1.741 0.073 0.257 0.000 0.000 0.000 3/16128 160.0 1.680 0.069 0.248 0.000 0.000 0.000 3/16128 170.0 1.621 0.066 0.239 0.000 0.000 0.000 3/16128 180.0 1.565 0.063 0.231 0.000 0.000 0.000 3/16128 190.0 1.512 0.060 0.223 0.000 0.000 0.000 3/16128 200.0 1.462 0.057 0.215 0.000 0.000 0.000 3/16128 210.0 1.414 0.055 0.208 0.000 0.000 0.000 3/16128 220.0 1.369 0.053 0.201 0.000 0.000 0.000 3/16128 230.0 1.326 0.051 0.195 0.000 0.000 0.000 3/16128 240.0 1.285 0.049 0.188 0.000 0.000 0.000 3/16128 250.0 1.246 0.047 0.183 0.000 0.000 0.000 3/16128 260.0 1.209 0.046 0.177 0.000 0.000 0.000 3/16128 270.0 1.174 0.044 0.172 0.000 0.000 0.000 3/16128 280.0 1.141 0.043 0.167 0.000 0.000 0.000 3/16128 290.0 1.109 0.041 0.162 0.000 0.000 0.000 3/16128 300.0 1.079 0.040 0.158 0.000 0.000 0.000 3/16128 310.0 1.050 0.039 0.153 0.000 0.000 0.000 3/16128 320.0 1.023 0.038 0.149 0.000 0.000 0.000 3/16128 330.0 0.997 0.037 0.145 0.000 0.000 0.000 3/16128 340.0 0.972 0.036 0.142 0.000 0.000 0.000 3/16128 350.0 0.948 0.035 0.138 0.000 0.000 0.000 3/16128 360.0 0.926 0.034 0.135 0.000 0.000 0.000 3/16128 370.0 0.904 0.033 0.132 0.000 0.000 0.000 3/16128 380.0 0.883 0.032 0.128 0.000 0.000 0.000 3/16128 390.0 0.863 0.031 0.125 0.000 0.000 0.000 3/16128 400.0 0.844 0.030 0.123 0.000 0.000 0.000 3/16128 410.0 0.826 0.030 0.120 0.000 0.000 0.000 3/16128 420.0 0.808 0.029 0.117 0.000 0.000 0.000 3/16128 430.0 0.791 0.028 0.115 0.000 0.000 0.000 3/16128 440.0 0.775 0.028 0.112 0.000 0.000 0.000 3/16128 450.0 0.759 0.027 0.110 0.000 0.000 0.000 3/16128 460.0 0.744 0.027 0.108 0.000 0.000 0.000 3/16128 470.0 0.730 0.026 0.106 0.000 0.000 0.000 3/16128 480.0 0.716 0.026 0.104 0.000 0.000 0.000 3/16128 490.0 0.702 0.025 0.102 0.000 0.000 0.000 3/16128 500.0 0.689 0.025 0.100 0.000 0.000 0.000 3/16128 510.0 0.677 0.024 0.098 0.000 0.000 0.000 3/16128 520.0 0.665 0.024 0.096 0.000 0.000 0.000 3/16128 530.0 0.653 0.023 0.095 0.000 0.000 0.000 3/16128 540.0 0.642 0.023 0.093 0.000 0.000 0.000 3/16128 550.0 0.631 0.022 0.091 0.000 0.000 0.000 3/16128 560.0 0.620 0.022 0.090 0.000 0.000 0.000 3/16128 570.0 0.610 0.022 0.088 0.000 0.000 0.000 3/16128 580.0 0.600 0.021 0.087 0.000 0.000 0.000 3/16128 590.0 0.591 0.021 0.085 0.000 0.000 0.000 3/16128 600.0 0.581 0.021 0.084 0.000 0.000 0.000 3/16128 610.0 0.572 0.020 0.083 0.000 0.000 0.000 3/16128 620.0 0.564 0.020 0.081 0.000 0.000 0.000 3/16128 630.0 0.555 0.020 0.080 0.000 0.000 0.000 3/16128 640.0 0.547 0.019 0.079 0.000 0.000 0.000 3/16128 650.0 0.539 0.019 0.078 0.000 0.000 0.000 3/16128 660.0 0.531 0.019 0.077 0.000 0.000 0.000 3/16128 670.0 0.523 0.018 0.076 0.000 0.000 0.000 3/16128 680.0 0.516 0.018 0.075 0.000 0.000 0.000 3/16128 690.0 0.509 0.018 0.074 0.000 0.000 0.000 3/16128 700.0 0.502 0.018 0.073 0.000 0.000 0.000 3/16128 710.0 0.495 0.017 0.072 0.000 0.000 0.000 3/16128 720.0 0.488 0.017 0.071 0.000 0.000 0.000 3/16128 730.0 0.482 0.017 0.070 0.000 0.000 0.000 3/16128 740.0 0.476 0.017 0.069 0.000 0.000 0.000 3/16128 750.0 0.470 0.016 0.068 0.000 0.000 0.000 3/16128 760.0 0.464 0.016 0.067 0.000 0.000 0.000 3/16128 770.0 0.458 0.016 0.066 0.000 0.000 0.000 3/16128 780.0 0.452 0.016 0.065 0.000 0.000 0.000 3/16128 790.0 0.447 0.016 0.064 0.000 0.000 0.000 3/16128 800.0 0.441 0.015 0.064 0.000 0.000 0.000 3/16128 810.0 0.436 0.015 0.063 0.000 0.000 0.000 3/16128 820.0 0.431 0.015 0.062 0.000 0.000 0.000 3/16128 830.0 0.426 0.015 0.061 0.000 0.000 0.000 3/16128 840.0 0.421 0.015 0.061 0.000 0.000 0.000 3/16128 850.0 0.416 0.015 0.060 0.000 0.000 0.000 3/16128 860.0 0.411 0.014 0.059 0.000 0.000 0.000 3/16128 870.0 0.407 0.014 0.059 0.000 0.000 0.000 3/16128 880.0 0.402 0.014 0.058 0.000 0.000 0.000 3/16128 890.0 0.398 0.014 0.057 0.000 0.000 0.000 3/16128 900.0 0.394 0.014 0.057 0.000 0.000 0.000 3/16128 910.0 0.389 0.014 0.056 0.000 0.000 0.000 3/16128 920.0 0.385 0.013 0.056 0.000 0.000 0.000 3/16128 930.0 0.381 0.013 0.055 0.000 0.000 0.000 3/16128 940.0 0.377 0.013 0.054 0.000 0.000 0.000 3/16128 950.0 0.373 0.013 0.054 0.000 0.000 0.000 3/16128 960.0 0.369 0.013 0.053 0.000 0.000 0.000 3/16128 970.0 0.366 0.013 0.053 0.000 0.000 0.000 3/16128 980.0 0.362 0.013 0.052 0.000 0.000 0.000 3/16128 990.0 0.359 0.013 0.052 0.000 0.000 0.000 3/16128 1000.0 0.355 0.012 0.051 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m874.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:23:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|