----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:43:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.884144091667015 0.000000000000000 0.000000000000000 b -3.942072045833508 6.827869070480623 0.000000000000000 c 0.000000000000000 0.000000000000000 7.126254650000000 Atomic positions (fractional): *1 H 0.98537314339244 0.15858865694868 0.25000000000000 1.008 2 H 0.15858865694868 0.17321551355623 0.75000000000000 1.008 3 H 0.82678448644377 0.98537314339244 0.75000000000000 1.008 4 H 0.17321551355623 0.01462685660756 0.25000000000000 1.008 5 H 0.84141134305132 0.82678448644377 0.25000000000000 1.008 6 H 0.01462685660756 0.84141134305132 0.75000000000000 1.008 *7 O 0.61987499858249 0.48262880428486 0.25000000000000 15.999 8 O 0.48262880428486 0.86275380570236 0.75000000000000 15.999 9 O 0.13724619429764 0.61987499858249 0.75000000000000 15.999 10 O 0.86275380570236 0.38012500141750 0.25000000000000 15.999 *11 O 0.44297856211266 0.27737658163495 0.92970570004522 15.999 12 O 0.27737658163495 0.83439801952230 0.42970570004522 15.999 13 O 0.16560198047770 0.44297856211266 0.42970570004522 15.999 14 O 0.83439801952230 0.55702143788734 0.92970570004522 15.999 15 O 0.72262341836505 0.16560198047770 0.92970570004522 15.999 16 O 0.55702143788734 0.72262341836505 0.42970570004522 15.999 17 O 0.55702143788734 0.72262341836505 0.07029429995478 15.999 18 O 0.72262341836505 0.16560198047770 0.57029429995478 15.999 19 O 0.83439801952230 0.55702143788734 0.57029429995478 15.999 20 O 0.16560198047770 0.44297856211266 0.07029429995478 15.999 21 O 0.27737658163495 0.83439801952230 0.07029429995478 15.999 22 O 0.44297856211266 0.27737658163495 0.57029429995478 15.999 23 O 0.38012500141750 0.51737119571514 0.75000000000000 15.999 24 O 0.51737119571514 0.13724619429764 0.25000000000000 15.999 *25 Al 0.66666666666667 0.33333333333333 0.05573732197479 26.982 26 Al 0.33333333333333 0.66666666666667 0.55573732197479 26.982 27 Al 0.33333333333333 0.66666666666667 0.94426267802521 26.982 28 Al 0.66666666666667 0.33333333333333 0.44426267802521 26.982 *29 P 0.31056533003421 0.95012557298019 0.25000000000000 30.974 30 P 0.36043975705402 0.31056533003421 0.75000000000000 30.974 31 P 0.04987442701981 0.36043975705402 0.25000000000000 30.974 32 P 0.95012557298019 0.63956024294598 0.75000000000000 30.974 33 P 0.68943466996579 0.04987442701981 0.75000000000000 30.974 34 P 0.63956024294598 0.68943466996579 0.25000000000000 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.884144091667015 0.000000000000000 0.000000000000000 b -3.942072045833508 6.827869070480623 0.000000000000000 c 0.000000000000000 0.000000000000000 7.126254650000000 Atomic positions (fractional): *1 H 0.98537314339244 0.15858865694868 0.25000000000000 1.008 > 1 2 H 0.15858865694868 0.17321551355623 0.75000000000000 1.008 > 2 3 H 0.82678448644377 0.98537314339244 0.75000000000000 1.008 > 3 4 H 0.17321551355623 0.01462685660756 0.25000000000000 1.008 > 4 5 H 0.84141134305132 0.82678448644377 0.25000000000000 1.008 > 5 6 H 0.01462685660756 0.84141134305132 0.75000000000000 1.008 > 6 *7 O 0.61987499858249 0.48262880428486 0.25000000000000 15.999 > 7 8 O 0.48262880428486 0.86275380570236 0.75000000000000 15.999 > 8 9 O 0.13724619429764 0.61987499858249 0.75000000000000 15.999 > 9 10 O 0.86275380570236 0.38012500141750 0.25000000000000 15.999 > 10 *11 O 0.44297856211266 0.27737658163495 0.92970570004522 15.999 > 11 12 O 0.27737658163495 0.83439801952230 0.42970570004522 15.999 > 12 13 O 0.16560198047770 0.44297856211266 0.42970570004522 15.999 > 13 14 O 0.83439801952230 0.55702143788734 0.92970570004522 15.999 > 14 15 O 0.72262341836505 0.16560198047770 0.92970570004522 15.999 > 15 16 O 0.55702143788734 0.72262341836505 0.42970570004522 15.999 > 16 17 O 0.55702143788734 0.72262341836505 0.07029429995478 15.999 > 17 18 O 0.72262341836505 0.16560198047770 0.57029429995478 15.999 > 18 19 O 0.83439801952230 0.55702143788734 0.57029429995478 15.999 > 19 20 O 0.16560198047770 0.44297856211266 0.07029429995478 15.999 > 20 21 O 0.27737658163495 0.83439801952230 0.07029429995478 15.999 > 21 22 O 0.44297856211266 0.27737658163495 0.57029429995478 15.999 > 22 23 O 0.38012500141750 0.51737119571514 0.75000000000000 15.999 > 23 24 O 0.51737119571514 0.13724619429764 0.25000000000000 15.999 > 24 *25 Al 0.66666666666667 0.33333333333333 0.05573732197479 26.982 > 25 26 Al 0.33333333333333 0.66666666666667 0.55573732197479 26.982 > 26 27 Al 0.33333333333333 0.66666666666667 0.94426267802521 26.982 > 27 28 Al 0.66666666666667 0.33333333333333 0.44426267802521 26.982 > 28 *29 P 0.31056533003421 0.95012557298019 0.25000000000000 30.974 > 29 30 P 0.36043975705402 0.31056533003421 0.75000000000000 30.974 > 30 31 P 0.04987442701981 0.36043975705402 0.25000000000000 30.974 > 31 32 P 0.95012557298019 0.63956024294598 0.75000000000000 30.974 > 32 33 P 0.68943466996579 0.04987442701981 0.75000000000000 30.974 > 33 34 P 0.63956024294598 0.68943466996579 0.25000000000000 30.974 > 34 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.884144091667015 0.000000000000000 0.000000000000000 b -3.942072045833508 6.827869070480623 0.000000000000000 c 0.000000000000000 0.000000000000000 14.252509300000000 Atomic positions (fractional): *1 H 0.98537314339244 0.15858865694868 0.12500000000000 1.008 > 1 2 H 0.98537314339244 0.15858865694868 0.62500000000000 1.008 > 1 3 H 0.15858865694868 0.17321551355623 0.37500000000000 1.008 > 2 4 H 0.15858865694868 0.17321551355623 0.87500000000000 1.008 > 2 5 H 0.82678448644377 0.98537314339244 0.37500000000000 1.008 > 3 6 H 0.82678448644377 0.98537314339244 0.87500000000000 1.008 > 3 7 H 0.17321551355623 0.01462685660756 0.12500000000000 1.008 > 4 8 H 0.17321551355623 0.01462685660756 0.62500000000000 1.008 > 4 9 H 0.84141134305132 0.82678448644377 0.12500000000000 1.008 > 5 10 H 0.84141134305132 0.82678448644377 0.62500000000000 1.008 > 5 11 H 0.01462685660756 0.84141134305132 0.37500000000000 1.008 > 6 12 H 0.01462685660756 0.84141134305132 0.87500000000000 1.008 > 6 *13 O 0.61987499858249 0.48262880428486 0.12500000000000 15.999 > 7 14 O 0.61987499858249 0.48262880428486 0.62500000000000 15.999 > 7 15 O 0.48262880428486 0.86275380570236 0.37500000000000 15.999 > 8 16 O 0.48262880428486 0.86275380570236 0.87500000000000 15.999 > 8 17 O 0.13724619429764 0.61987499858249 0.37500000000000 15.999 > 9 18 O 0.13724619429764 0.61987499858249 0.87500000000000 15.999 > 9 19 O 0.86275380570236 0.38012500141750 0.12500000000000 15.999 > 10 20 O 0.86275380570236 0.38012500141750 0.62500000000000 15.999 > 10 *21 O 0.44297856211266 0.27737658163495 0.46485285002261 15.999 > 11 22 O 0.44297856211266 0.27737658163495 0.96485285002261 15.999 > 11 23 O 0.27737658163495 0.83439801952230 0.21485285002261 15.999 > 12 24 O 0.27737658163495 0.83439801952230 0.71485285002261 15.999 > 12 25 O 0.16560198047770 0.44297856211266 0.21485285002261 15.999 > 13 26 O 0.16560198047770 0.44297856211266 0.71485285002261 15.999 > 13 27 O 0.83439801952230 0.55702143788734 0.46485285002261 15.999 > 14 28 O 0.83439801952230 0.55702143788734 0.96485285002261 15.999 > 14 29 O 0.72262341836505 0.16560198047770 0.46485285002261 15.999 > 15 30 O 0.72262341836505 0.16560198047770 0.96485285002261 15.999 > 15 31 O 0.55702143788734 0.72262341836505 0.21485285002261 15.999 > 16 32 O 0.55702143788734 0.72262341836505 0.71485285002261 15.999 > 16 33 O 0.55702143788734 0.72262341836505 0.03514714997739 15.999 > 17 34 O 0.55702143788734 0.72262341836505 0.53514714997739 15.999 > 17 35 O 0.72262341836505 0.16560198047770 0.28514714997739 15.999 > 18 36 O 0.72262341836505 0.16560198047770 0.78514714997739 15.999 > 18 37 O 0.83439801952230 0.55702143788734 0.28514714997739 15.999 > 19 38 O 0.83439801952230 0.55702143788734 0.78514714997739 15.999 > 19 39 O 0.16560198047770 0.44297856211266 0.03514714997739 15.999 > 20 40 O 0.16560198047770 0.44297856211266 0.53514714997739 15.999 > 20 41 O 0.27737658163495 0.83439801952230 0.03514714997739 15.999 > 21 42 O 0.27737658163495 0.83439801952230 0.53514714997739 15.999 > 21 43 O 0.44297856211266 0.27737658163495 0.28514714997739 15.999 > 22 44 O 0.44297856211266 0.27737658163495 0.78514714997739 15.999 > 22 45 O 0.38012500141750 0.51737119571514 0.37500000000000 15.999 > 23 46 O 0.38012500141750 0.51737119571514 0.87500000000000 15.999 > 23 47 O 0.51737119571514 0.13724619429764 0.12500000000000 15.999 > 24 48 O 0.51737119571514 0.13724619429764 0.62500000000000 15.999 > 24 *49 Al 0.66666666666667 0.33333333333333 0.02786866098740 26.982 > 25 50 Al 0.66666666666667 0.33333333333333 0.52786866098740 26.982 > 25 51 Al 0.33333333333333 0.66666666666667 0.27786866098740 26.982 > 26 52 Al 0.33333333333333 0.66666666666667 0.77786866098740 26.982 > 26 53 Al 0.33333333333333 0.66666666666667 0.47213133901260 26.982 > 27 54 Al 0.33333333333333 0.66666666666667 0.97213133901260 26.982 > 27 55 Al 0.66666666666667 0.33333333333333 0.22213133901260 26.982 > 28 56 Al 0.66666666666667 0.33333333333333 0.72213133901260 26.982 > 28 *57 P 0.31056533003421 0.95012557298019 0.12500000000000 30.974 > 29 58 P 0.31056533003421 0.95012557298019 0.62500000000000 30.974 > 29 59 P 0.36043975705402 0.31056533003421 0.37500000000000 30.974 > 30 60 P 0.36043975705402 0.31056533003421 0.87500000000000 30.974 > 30 61 P 0.04987442701981 0.36043975705402 0.12500000000000 30.974 > 31 62 P 0.04987442701981 0.36043975705402 0.62500000000000 30.974 > 31 63 P 0.95012557298019 0.63956024294598 0.37500000000000 30.974 > 32 64 P 0.95012557298019 0.63956024294598 0.87500000000000 30.974 > 32 65 P 0.68943466996579 0.04987442701981 0.37500000000000 30.974 > 33 66 P 0.68943466996579 0.04987442701981 0.87500000000000 30.974 > 33 67 P 0.63956024294598 0.68943466996579 0.12500000000000 30.974 > 34 68 P 0.63956024294598 0.68943466996579 0.62500000000000 30.974 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6094319 -0.0000001 0.0000000 0.0000001 2.6094320 0.0000000 0.0000000 0.0000000 2.6477883 -------------------------- Born effective charges -------------------------- 1 H -0.1922851 0.0603381 0.0000000 0.0128591 -0.2382674 -0.0000000 -0.0000000 0.0000000 -0.1651340 2 H -0.1950765 -0.0144707 0.0000000 -0.0619497 -0.2354760 -0.0000000 -0.0000000 0.0000000 -0.1651340 3 H -0.2584671 0.0253511 0.0000000 -0.0221279 -0.1720854 -0.0000000 -0.0000000 0.0000000 -0.1651340 4 H -0.2584671 0.0253511 0.0000000 -0.0221279 -0.1720854 -0.0000000 -0.0000000 0.0000000 -0.1651340 5 H -0.1950765 -0.0144707 0.0000000 -0.0619497 -0.2354760 -0.0000000 -0.0000000 0.0000000 -0.1651340 6 H -0.1922851 0.0603381 0.0000000 0.0128591 -0.2382674 -0.0000000 -0.0000000 0.0000000 -0.1651340 7 O -1.5602203 0.8500762 0.0000000 0.7804911 -2.2479513 -0.0000000 -0.0000000 0.0000000 -1.5621925 8 O -1.3699622 -0.6706455 0.0000000 -0.7402307 -2.4382094 -0.0000000 -0.0000000 0.0000000 -1.5621925 9 O -2.7820749 -0.0750530 0.0000000 -0.1446381 -1.0260967 -0.0000000 -0.0000000 0.0000000 -1.5621925 10 O -2.7820749 -0.0750530 0.0000000 -0.1446381 -1.0260967 -0.0000000 -0.0000000 0.0000000 -1.5621925 11 O -1.7582800 0.0521579 -0.7421366 0.1204337 -1.0173071 0.1305062 -0.6868438 0.0536365 -1.9264948 12 O -1.1278160 0.2435649 -0.2580466 0.3118407 -1.6477712 0.7079623 -0.2969713 0.6216424 -1.9264948 13 O -1.2772847 -0.3981365 -0.4840900 -0.3298607 -1.4983024 -0.5774560 -0.3898725 -0.5680059 -1.9264948 14 O -1.2772847 -0.3981365 0.4840900 -0.3298607 -1.4983024 0.5774560 0.3898725 0.5680059 -1.9264948 15 O -1.1278160 0.2435649 0.2580466 0.3118407 -1.6477712 -0.7079623 0.2969713 -0.6216424 -1.9264948 16 O -1.7582800 0.0521579 0.7421366 0.1204337 -1.0173071 -0.1305062 0.6868438 -0.0536365 -1.9264948 17 O -1.7582800 0.0521579 -0.7421366 0.1204337 -1.0173071 0.1305062 -0.6868438 0.0536365 -1.9264948 18 O -1.1278160 0.2435649 -0.2580466 0.3118407 -1.6477712 0.7079623 -0.2969713 0.6216424 -1.9264948 19 O -1.2772847 -0.3981365 -0.4840900 -0.3298607 -1.4983024 -0.5774560 -0.3898725 -0.5680059 -1.9264948 20 O -1.2772847 -0.3981365 0.4840900 -0.3298607 -1.4983024 0.5774560 0.3898725 0.5680059 -1.9264948 21 O -1.1278160 0.2435649 0.2580466 0.3118407 -1.6477712 -0.7079623 0.2969713 -0.6216424 -1.9264948 22 O -1.7582800 0.0521579 0.7421366 0.1204337 -1.0173071 -0.1305062 0.6868438 -0.0536365 -1.9264948 23 O -1.5602203 0.8500762 0.0000000 0.7804911 -2.2479513 -0.0000000 -0.0000000 0.0000000 -1.5621925 24 O -1.3699622 -0.6706455 0.0000000 -0.7402307 -2.4382094 -0.0000000 -0.0000000 0.0000000 -1.5621925 25 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 26 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 27 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 28 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 29 P 2.1100775 0.0581804 0.0000000 0.3698333 3.4740167 -0.0000000 -0.0000000 0.0000000 3.2419790 30 P 2.9476966 -0.8534329 0.0000000 -0.5417800 2.6363977 -0.0000000 -0.0000000 0.0000000 3.2419790 31 P 3.3183673 0.3277731 0.0000000 0.6394260 2.2657270 -0.0000000 -0.0000000 0.0000000 3.2419790 32 P 3.3183673 0.3277731 0.0000000 0.6394260 2.2657270 -0.0000000 -0.0000000 0.0000000 3.2419790 33 P 2.1100775 0.0581804 0.0000000 0.3698333 3.4740167 -0.0000000 -0.0000000 0.0000000 3.2419790 34 P 2.9476966 -0.8534329 0.0000000 -0.5417800 2.6363977 -0.0000000 -0.0000000 0.0000000 3.2419790 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 10506/10506 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 906 Number of blocks in projector: 417 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 457 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 123 Use standard eigh solver. Tree of FC basis block matrices: - (906, 880), data: False |-- (123, 118), data: True |-- (326, 322), data: True |-- (457, 440), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 0.550 Solver_block: 200 / 400 - Time: 0.620 Solver_block: 300 / 400 - Time: 0.625 Solver_block: 400 / 400 - Time: 0.567 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.521 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 204/204 Permutation basis: 10506/10506 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 906 Number of blocks in projector: 417 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 457 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 123 Use standard eigh solver. Tree of FC basis block matrices: - (906, 880), data: False |-- (123, 118), data: True |-- (326, 322), data: True |-- (457, 440), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:43:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:43:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.884144091667015 0.000000000000000 0.000000000000000 b -3.942072045833508 6.827869070480623 0.000000000000000 c 0.000000000000000 0.000000000000000 7.126254650000000 Atomic positions (fractional): 1 H 0.98537314339244 0.15858865694868 0.25000000000000 1.008 2 H 0.15858865694868 0.17321551355623 0.75000000000000 1.008 3 H 0.82678448644377 0.98537314339244 0.75000000000000 1.008 4 H 0.17321551355623 0.01462685660756 0.25000000000000 1.008 5 H 0.84141134305132 0.82678448644377 0.25000000000000 1.008 6 H 0.01462685660756 0.84141134305132 0.75000000000000 1.008 7 O 0.61987499858249 0.48262880428486 0.25000000000000 15.999 8 O 0.48262880428486 0.86275380570236 0.75000000000000 15.999 9 O 0.13724619429764 0.61987499858249 0.75000000000000 15.999 10 O 0.86275380570236 0.38012500141750 0.25000000000000 15.999 11 O 0.44297856211266 0.27737658163495 0.92970570004522 15.999 12 O 0.27737658163495 0.83439801952230 0.42970570004522 15.999 13 O 0.16560198047770 0.44297856211266 0.42970570004522 15.999 14 O 0.83439801952230 0.55702143788734 0.92970570004522 15.999 15 O 0.72262341836505 0.16560198047770 0.92970570004522 15.999 16 O 0.55702143788734 0.72262341836505 0.42970570004522 15.999 17 O 0.55702143788734 0.72262341836505 0.07029429995478 15.999 18 O 0.72262341836505 0.16560198047770 0.57029429995478 15.999 19 O 0.83439801952230 0.55702143788734 0.57029429995478 15.999 20 O 0.16560198047770 0.44297856211266 0.07029429995478 15.999 21 O 0.27737658163495 0.83439801952230 0.07029429995478 15.999 22 O 0.44297856211266 0.27737658163495 0.57029429995478 15.999 23 O 0.38012500141750 0.51737119571514 0.75000000000000 15.999 24 O 0.51737119571514 0.13724619429764 0.25000000000000 15.999 25 Al 0.66666666666667 0.33333333333333 0.05573732197479 26.982 26 Al 0.33333333333333 0.66666666666667 0.55573732197479 26.982 27 Al 0.33333333333333 0.66666666666667 0.94426267802521 26.982 28 Al 0.66666666666667 0.33333333333333 0.44426267802521 26.982 29 P 0.31056533003421 0.95012557298019 0.25000000000000 30.974 30 P 0.36043975705402 0.31056533003421 0.75000000000000 30.974 31 P 0.04987442701981 0.36043975705402 0.25000000000000 30.974 32 P 0.95012557298019 0.63956024294598 0.75000000000000 30.974 33 P 0.68943466996579 0.04987442701981 0.75000000000000 30.974 34 P 0.63956024294598 0.68943466996579 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.884144091667015 0.000000000000000 0.000000000000000 b -3.942072045833508 6.827869070480623 0.000000000000000 c 0.000000000000000 0.000000000000000 14.252509300000000 Atomic positions (fractional): 1 H 0.98537314339244 0.15858865694868 0.12500000000000 1.008 > 1 2 H 0.98537314339244 0.15858865694868 0.62500000000000 1.008 > 1 3 H 0.15858865694868 0.17321551355623 0.37500000000000 1.008 > 3 4 H 0.15858865694868 0.17321551355623 0.87500000000000 1.008 > 3 5 H 0.82678448644377 0.98537314339244 0.37500000000000 1.008 > 5 6 H 0.82678448644377 0.98537314339244 0.87500000000000 1.008 > 5 7 H 0.17321551355623 0.01462685660756 0.12500000000000 1.008 > 7 8 H 0.17321551355623 0.01462685660756 0.62500000000000 1.008 > 7 9 H 0.84141134305132 0.82678448644377 0.12500000000000 1.008 > 9 10 H 0.84141134305132 0.82678448644377 0.62500000000000 1.008 > 9 11 H 0.01462685660756 0.84141134305132 0.37500000000000 1.008 > 11 12 H 0.01462685660756 0.84141134305132 0.87500000000000 1.008 > 11 13 O 0.61987499858249 0.48262880428486 0.12500000000000 15.999 > 13 14 O 0.61987499858249 0.48262880428486 0.62500000000000 15.999 > 13 15 O 0.48262880428486 0.86275380570236 0.37500000000000 15.999 > 15 16 O 0.48262880428486 0.86275380570236 0.87500000000000 15.999 > 15 17 O 0.13724619429764 0.61987499858249 0.37500000000000 15.999 > 17 18 O 0.13724619429764 0.61987499858249 0.87500000000000 15.999 > 17 19 O 0.86275380570236 0.38012500141750 0.12500000000000 15.999 > 19 20 O 0.86275380570236 0.38012500141750 0.62500000000000 15.999 > 19 21 O 0.44297856211266 0.27737658163495 0.46485285002261 15.999 > 21 22 O 0.44297856211266 0.27737658163495 0.96485285002261 15.999 > 21 23 O 0.27737658163495 0.83439801952230 0.21485285002261 15.999 > 23 24 O 0.27737658163495 0.83439801952230 0.71485285002261 15.999 > 23 25 O 0.16560198047770 0.44297856211266 0.21485285002261 15.999 > 25 26 O 0.16560198047770 0.44297856211266 0.71485285002261 15.999 > 25 27 O 0.83439801952230 0.55702143788734 0.46485285002261 15.999 > 27 28 O 0.83439801952230 0.55702143788734 0.96485285002261 15.999 > 27 29 O 0.72262341836505 0.16560198047770 0.46485285002261 15.999 > 29 30 O 0.72262341836505 0.16560198047770 0.96485285002261 15.999 > 29 31 O 0.55702143788734 0.72262341836505 0.21485285002261 15.999 > 31 32 O 0.55702143788734 0.72262341836505 0.71485285002261 15.999 > 31 33 O 0.55702143788734 0.72262341836505 0.03514714997739 15.999 > 33 34 O 0.55702143788734 0.72262341836505 0.53514714997739 15.999 > 33 35 O 0.72262341836505 0.16560198047770 0.28514714997739 15.999 > 35 36 O 0.72262341836505 0.16560198047770 0.78514714997739 15.999 > 35 37 O 0.83439801952230 0.55702143788734 0.28514714997739 15.999 > 37 38 O 0.83439801952230 0.55702143788734 0.78514714997739 15.999 > 37 39 O 0.16560198047770 0.44297856211266 0.03514714997739 15.999 > 39 40 O 0.16560198047770 0.44297856211266 0.53514714997739 15.999 > 39 41 O 0.27737658163495 0.83439801952230 0.03514714997739 15.999 > 41 42 O 0.27737658163495 0.83439801952230 0.53514714997739 15.999 > 41 43 O 0.44297856211266 0.27737658163495 0.28514714997739 15.999 > 43 44 O 0.44297856211266 0.27737658163495 0.78514714997739 15.999 > 43 45 O 0.38012500141750 0.51737119571514 0.37500000000000 15.999 > 45 46 O 0.38012500141750 0.51737119571514 0.87500000000000 15.999 > 45 47 O 0.51737119571514 0.13724619429764 0.12500000000000 15.999 > 47 48 O 0.51737119571514 0.13724619429764 0.62500000000000 15.999 > 47 49 Al 0.66666666666667 0.33333333333333 0.02786866098740 26.982 > 49 50 Al 0.66666666666667 0.33333333333333 0.52786866098740 26.982 > 49 51 Al 0.33333333333333 0.66666666666667 0.27786866098740 26.982 > 51 52 Al 0.33333333333333 0.66666666666667 0.77786866098740 26.982 > 51 53 Al 0.33333333333333 0.66666666666667 0.47213133901260 26.982 > 53 54 Al 0.33333333333333 0.66666666666667 0.97213133901260 26.982 > 53 55 Al 0.66666666666667 0.33333333333333 0.22213133901260 26.982 > 55 56 Al 0.66666666666667 0.33333333333333 0.72213133901260 26.982 > 55 57 P 0.31056533003421 0.95012557298019 0.12500000000000 30.974 > 57 58 P 0.31056533003421 0.95012557298019 0.62500000000000 30.974 > 57 59 P 0.36043975705402 0.31056533003421 0.37500000000000 30.974 > 59 60 P 0.36043975705402 0.31056533003421 0.87500000000000 30.974 > 59 61 P 0.04987442701981 0.36043975705402 0.12500000000000 30.974 > 61 62 P 0.04987442701981 0.36043975705402 0.62500000000000 30.974 > 61 63 P 0.95012557298019 0.63956024294598 0.37500000000000 30.974 > 63 64 P 0.95012557298019 0.63956024294598 0.87500000000000 30.974 > 63 65 P 0.68943466996579 0.04987442701981 0.37500000000000 30.974 > 65 66 P 0.68943466996579 0.04987442701981 0.87500000000000 30.974 > 65 67 P 0.63956024294598 0.68943466996579 0.12500000000000 30.974 > 67 68 P 0.63956024294598 0.68943466996579 0.62500000000000 30.974 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6094319 -0.0000001 0.0000000 0.0000001 2.6094320 0.0000000 0.0000000 0.0000000 2.6477883 -------------------------- Born effective charges -------------------------- 1 H -0.1922851 0.0603381 0.0000000 0.0128591 -0.2382674 -0.0000000 -0.0000000 0.0000000 -0.1651340 2 H -0.1950765 -0.0144707 0.0000000 -0.0619497 -0.2354760 -0.0000000 -0.0000000 0.0000000 -0.1651340 3 H -0.2584671 0.0253511 0.0000000 -0.0221279 -0.1720854 -0.0000000 -0.0000000 0.0000000 -0.1651340 4 H -0.2584671 0.0253511 0.0000000 -0.0221279 -0.1720854 -0.0000000 -0.0000000 0.0000000 -0.1651340 5 H -0.1950765 -0.0144707 0.0000000 -0.0619497 -0.2354760 -0.0000000 -0.0000000 0.0000000 -0.1651340 6 H -0.1922851 0.0603381 0.0000000 0.0128591 -0.2382674 -0.0000000 -0.0000000 0.0000000 -0.1651340 7 O -1.5602203 0.8500762 0.0000000 0.7804911 -2.2479513 -0.0000000 -0.0000000 0.0000000 -1.5621925 8 O -1.3699622 -0.6706455 0.0000000 -0.7402307 -2.4382094 -0.0000000 -0.0000000 0.0000000 -1.5621925 9 O -2.7820749 -0.0750530 0.0000000 -0.1446381 -1.0260967 -0.0000000 -0.0000000 0.0000000 -1.5621925 10 O -2.7820749 -0.0750530 0.0000000 -0.1446381 -1.0260967 -0.0000000 -0.0000000 0.0000000 -1.5621925 11 O -1.7582800 0.0521579 -0.7421366 0.1204337 -1.0173071 0.1305062 -0.6868438 0.0536365 -1.9264948 12 O -1.1278160 0.2435649 -0.2580466 0.3118407 -1.6477712 0.7079623 -0.2969713 0.6216424 -1.9264948 13 O -1.2772847 -0.3981365 -0.4840900 -0.3298607 -1.4983024 -0.5774560 -0.3898725 -0.5680059 -1.9264948 14 O -1.2772847 -0.3981365 0.4840900 -0.3298607 -1.4983024 0.5774560 0.3898725 0.5680059 -1.9264948 15 O -1.1278160 0.2435649 0.2580466 0.3118407 -1.6477712 -0.7079623 0.2969713 -0.6216424 -1.9264948 16 O -1.7582800 0.0521579 0.7421366 0.1204337 -1.0173071 -0.1305062 0.6868438 -0.0536365 -1.9264948 17 O -1.7582800 0.0521579 -0.7421366 0.1204337 -1.0173071 0.1305062 -0.6868438 0.0536365 -1.9264948 18 O -1.1278160 0.2435649 -0.2580466 0.3118407 -1.6477712 0.7079623 -0.2969713 0.6216424 -1.9264948 19 O -1.2772847 -0.3981365 -0.4840900 -0.3298607 -1.4983024 -0.5774560 -0.3898725 -0.5680059 -1.9264948 20 O -1.2772847 -0.3981365 0.4840900 -0.3298607 -1.4983024 0.5774560 0.3898725 0.5680059 -1.9264948 21 O -1.1278160 0.2435649 0.2580466 0.3118407 -1.6477712 -0.7079623 0.2969713 -0.6216424 -1.9264948 22 O -1.7582800 0.0521579 0.7421366 0.1204337 -1.0173071 -0.1305062 0.6868438 -0.0536365 -1.9264948 23 O -1.5602203 0.8500762 0.0000000 0.7804911 -2.2479513 -0.0000000 -0.0000000 0.0000000 -1.5621925 24 O -1.3699622 -0.6706455 0.0000000 -0.7402307 -2.4382094 -0.0000000 -0.0000000 0.0000000 -1.5621925 25 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 26 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 27 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 28 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 29 P 2.1100775 0.0581804 0.0000000 0.3698333 3.4740167 -0.0000000 -0.0000000 0.0000000 3.2419790 30 P 2.9476966 -0.8534329 0.0000000 -0.5417800 2.6363977 -0.0000000 -0.0000000 0.0000000 3.2419790 31 P 3.3183673 0.3277731 0.0000000 0.6394260 2.2657270 -0.0000000 -0.0000000 0.0000000 3.2419790 32 P 3.3183673 0.3277731 0.0000000 0.6394260 2.2657270 -0.0000000 -0.0000000 0.0000000 3.2419790 33 P 2.1100775 0.0581804 0.0000000 0.3698333 3.4740167 -0.0000000 -0.0000000 0.0000000 3.2419790 34 P 2.9476966 -0.8534329 0.0000000 -0.5417800 2.6363977 -0.0000000 -0.0000000 0.0000000 3.2419790 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: -0.00000011 (xxx) -0.00000011 (xxx) -0.00000011 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yx) -0.00000002 (yx) 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 05:43:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:43:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.884144091667015 0.000000000000000 0.000000000000000 b -3.942072045833508 6.827869070480623 0.000000000000000 c 0.000000000000000 0.000000000000000 7.126254650000000 Atomic positions (fractional): 1 H 0.98537314339244 0.15858865694868 0.25000000000000 1.008 2 H 0.15858865694868 0.17321551355623 0.75000000000000 1.008 3 H 0.82678448644377 0.98537314339244 0.75000000000000 1.008 4 H 0.17321551355623 0.01462685660756 0.25000000000000 1.008 5 H 0.84141134305132 0.82678448644377 0.25000000000000 1.008 6 H 0.01462685660756 0.84141134305132 0.75000000000000 1.008 7 O 0.61987499858249 0.48262880428486 0.25000000000000 15.999 8 O 0.48262880428486 0.86275380570236 0.75000000000000 15.999 9 O 0.13724619429764 0.61987499858249 0.75000000000000 15.999 10 O 0.86275380570236 0.38012500141750 0.25000000000000 15.999 11 O 0.44297856211266 0.27737658163495 0.92970570004522 15.999 12 O 0.27737658163495 0.83439801952230 0.42970570004522 15.999 13 O 0.16560198047770 0.44297856211266 0.42970570004522 15.999 14 O 0.83439801952230 0.55702143788734 0.92970570004522 15.999 15 O 0.72262341836505 0.16560198047770 0.92970570004522 15.999 16 O 0.55702143788734 0.72262341836505 0.42970570004522 15.999 17 O 0.55702143788734 0.72262341836505 0.07029429995478 15.999 18 O 0.72262341836505 0.16560198047770 0.57029429995478 15.999 19 O 0.83439801952230 0.55702143788734 0.57029429995478 15.999 20 O 0.16560198047770 0.44297856211266 0.07029429995478 15.999 21 O 0.27737658163495 0.83439801952230 0.07029429995478 15.999 22 O 0.44297856211266 0.27737658163495 0.57029429995478 15.999 23 O 0.38012500141750 0.51737119571514 0.75000000000000 15.999 24 O 0.51737119571514 0.13724619429764 0.25000000000000 15.999 25 Al 0.66666666666667 0.33333333333333 0.05573732197479 26.982 26 Al 0.33333333333333 0.66666666666667 0.55573732197479 26.982 27 Al 0.33333333333333 0.66666666666667 0.94426267802521 26.982 28 Al 0.66666666666667 0.33333333333333 0.44426267802521 26.982 29 P 0.31056533003421 0.95012557298019 0.25000000000000 30.974 30 P 0.36043975705402 0.31056533003421 0.75000000000000 30.974 31 P 0.04987442701981 0.36043975705402 0.25000000000000 30.974 32 P 0.95012557298019 0.63956024294598 0.75000000000000 30.974 33 P 0.68943466996579 0.04987442701981 0.75000000000000 30.974 34 P 0.63956024294598 0.68943466996579 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.884144091667015 0.000000000000000 0.000000000000000 b -3.942072045833508 6.827869070480623 0.000000000000000 c 0.000000000000000 0.000000000000000 14.252509300000000 Atomic positions (fractional): 1 H 0.98537314339244 0.15858865694868 0.12500000000000 1.008 > 1 2 H 0.98537314339244 0.15858865694868 0.62500000000000 1.008 > 1 3 H 0.15858865694868 0.17321551355623 0.37500000000000 1.008 > 3 4 H 0.15858865694868 0.17321551355623 0.87500000000000 1.008 > 3 5 H 0.82678448644377 0.98537314339244 0.37500000000000 1.008 > 5 6 H 0.82678448644377 0.98537314339244 0.87500000000000 1.008 > 5 7 H 0.17321551355623 0.01462685660756 0.12500000000000 1.008 > 7 8 H 0.17321551355623 0.01462685660756 0.62500000000000 1.008 > 7 9 H 0.84141134305132 0.82678448644377 0.12500000000000 1.008 > 9 10 H 0.84141134305132 0.82678448644377 0.62500000000000 1.008 > 9 11 H 0.01462685660756 0.84141134305132 0.37500000000000 1.008 > 11 12 H 0.01462685660756 0.84141134305132 0.87500000000000 1.008 > 11 13 O 0.61987499858249 0.48262880428486 0.12500000000000 15.999 > 13 14 O 0.61987499858249 0.48262880428486 0.62500000000000 15.999 > 13 15 O 0.48262880428486 0.86275380570236 0.37500000000000 15.999 > 15 16 O 0.48262880428486 0.86275380570236 0.87500000000000 15.999 > 15 17 O 0.13724619429764 0.61987499858249 0.37500000000000 15.999 > 17 18 O 0.13724619429764 0.61987499858249 0.87500000000000 15.999 > 17 19 O 0.86275380570236 0.38012500141750 0.12500000000000 15.999 > 19 20 O 0.86275380570236 0.38012500141750 0.62500000000000 15.999 > 19 21 O 0.44297856211266 0.27737658163495 0.46485285002261 15.999 > 21 22 O 0.44297856211266 0.27737658163495 0.96485285002261 15.999 > 21 23 O 0.27737658163495 0.83439801952230 0.21485285002261 15.999 > 23 24 O 0.27737658163495 0.83439801952230 0.71485285002261 15.999 > 23 25 O 0.16560198047770 0.44297856211266 0.21485285002261 15.999 > 25 26 O 0.16560198047770 0.44297856211266 0.71485285002261 15.999 > 25 27 O 0.83439801952230 0.55702143788734 0.46485285002261 15.999 > 27 28 O 0.83439801952230 0.55702143788734 0.96485285002261 15.999 > 27 29 O 0.72262341836505 0.16560198047770 0.46485285002261 15.999 > 29 30 O 0.72262341836505 0.16560198047770 0.96485285002261 15.999 > 29 31 O 0.55702143788734 0.72262341836505 0.21485285002261 15.999 > 31 32 O 0.55702143788734 0.72262341836505 0.71485285002261 15.999 > 31 33 O 0.55702143788734 0.72262341836505 0.03514714997739 15.999 > 33 34 O 0.55702143788734 0.72262341836505 0.53514714997739 15.999 > 33 35 O 0.72262341836505 0.16560198047770 0.28514714997739 15.999 > 35 36 O 0.72262341836505 0.16560198047770 0.78514714997739 15.999 > 35 37 O 0.83439801952230 0.55702143788734 0.28514714997739 15.999 > 37 38 O 0.83439801952230 0.55702143788734 0.78514714997739 15.999 > 37 39 O 0.16560198047770 0.44297856211266 0.03514714997739 15.999 > 39 40 O 0.16560198047770 0.44297856211266 0.53514714997739 15.999 > 39 41 O 0.27737658163495 0.83439801952230 0.03514714997739 15.999 > 41 42 O 0.27737658163495 0.83439801952230 0.53514714997739 15.999 > 41 43 O 0.44297856211266 0.27737658163495 0.28514714997739 15.999 > 43 44 O 0.44297856211266 0.27737658163495 0.78514714997739 15.999 > 43 45 O 0.38012500141750 0.51737119571514 0.37500000000000 15.999 > 45 46 O 0.38012500141750 0.51737119571514 0.87500000000000 15.999 > 45 47 O 0.51737119571514 0.13724619429764 0.12500000000000 15.999 > 47 48 O 0.51737119571514 0.13724619429764 0.62500000000000 15.999 > 47 49 Al 0.66666666666667 0.33333333333333 0.02786866098740 26.982 > 49 50 Al 0.66666666666667 0.33333333333333 0.52786866098740 26.982 > 49 51 Al 0.33333333333333 0.66666666666667 0.27786866098740 26.982 > 51 52 Al 0.33333333333333 0.66666666666667 0.77786866098740 26.982 > 51 53 Al 0.33333333333333 0.66666666666667 0.47213133901260 26.982 > 53 54 Al 0.33333333333333 0.66666666666667 0.97213133901260 26.982 > 53 55 Al 0.66666666666667 0.33333333333333 0.22213133901260 26.982 > 55 56 Al 0.66666666666667 0.33333333333333 0.72213133901260 26.982 > 55 57 P 0.31056533003421 0.95012557298019 0.12500000000000 30.974 > 57 58 P 0.31056533003421 0.95012557298019 0.62500000000000 30.974 > 57 59 P 0.36043975705402 0.31056533003421 0.37500000000000 30.974 > 59 60 P 0.36043975705402 0.31056533003421 0.87500000000000 30.974 > 59 61 P 0.04987442701981 0.36043975705402 0.12500000000000 30.974 > 61 62 P 0.04987442701981 0.36043975705402 0.62500000000000 30.974 > 61 63 P 0.95012557298019 0.63956024294598 0.37500000000000 30.974 > 63 64 P 0.95012557298019 0.63956024294598 0.87500000000000 30.974 > 63 65 P 0.68943466996579 0.04987442701981 0.37500000000000 30.974 > 65 66 P 0.68943466996579 0.04987442701981 0.87500000000000 30.974 > 65 67 P 0.63956024294598 0.68943466996579 0.12500000000000 30.974 > 67 68 P 0.63956024294598 0.68943466996579 0.62500000000000 30.974 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6094319 -0.0000001 0.0000000 0.0000001 2.6094320 0.0000000 0.0000000 0.0000000 2.6477883 -------------------------- Born effective charges -------------------------- 1 H -0.1922851 0.0603381 0.0000000 0.0128591 -0.2382674 -0.0000000 -0.0000000 0.0000000 -0.1651340 2 H -0.1950765 -0.0144707 0.0000000 -0.0619497 -0.2354760 -0.0000000 -0.0000000 0.0000000 -0.1651340 3 H -0.2584671 0.0253511 0.0000000 -0.0221279 -0.1720854 -0.0000000 -0.0000000 0.0000000 -0.1651340 4 H -0.2584671 0.0253511 0.0000000 -0.0221279 -0.1720854 -0.0000000 -0.0000000 0.0000000 -0.1651340 5 H -0.1950765 -0.0144707 0.0000000 -0.0619497 -0.2354760 -0.0000000 -0.0000000 0.0000000 -0.1651340 6 H -0.1922851 0.0603381 0.0000000 0.0128591 -0.2382674 -0.0000000 -0.0000000 0.0000000 -0.1651340 7 O -1.5602203 0.8500762 0.0000000 0.7804911 -2.2479513 -0.0000000 -0.0000000 0.0000000 -1.5621925 8 O -1.3699622 -0.6706455 0.0000000 -0.7402307 -2.4382094 -0.0000000 -0.0000000 0.0000000 -1.5621925 9 O -2.7820749 -0.0750530 0.0000000 -0.1446381 -1.0260967 -0.0000000 -0.0000000 0.0000000 -1.5621925 10 O -2.7820749 -0.0750530 0.0000000 -0.1446381 -1.0260967 -0.0000000 -0.0000000 0.0000000 -1.5621925 11 O -1.7582800 0.0521579 -0.7421366 0.1204337 -1.0173071 0.1305062 -0.6868438 0.0536365 -1.9264948 12 O -1.1278160 0.2435649 -0.2580466 0.3118407 -1.6477712 0.7079623 -0.2969713 0.6216424 -1.9264948 13 O -1.2772847 -0.3981365 -0.4840900 -0.3298607 -1.4983024 -0.5774560 -0.3898725 -0.5680059 -1.9264948 14 O -1.2772847 -0.3981365 0.4840900 -0.3298607 -1.4983024 0.5774560 0.3898725 0.5680059 -1.9264948 15 O -1.1278160 0.2435649 0.2580466 0.3118407 -1.6477712 -0.7079623 0.2969713 -0.6216424 -1.9264948 16 O -1.7582800 0.0521579 0.7421366 0.1204337 -1.0173071 -0.1305062 0.6868438 -0.0536365 -1.9264948 17 O -1.7582800 0.0521579 -0.7421366 0.1204337 -1.0173071 0.1305062 -0.6868438 0.0536365 -1.9264948 18 O -1.1278160 0.2435649 -0.2580466 0.3118407 -1.6477712 0.7079623 -0.2969713 0.6216424 -1.9264948 19 O -1.2772847 -0.3981365 -0.4840900 -0.3298607 -1.4983024 -0.5774560 -0.3898725 -0.5680059 -1.9264948 20 O -1.2772847 -0.3981365 0.4840900 -0.3298607 -1.4983024 0.5774560 0.3898725 0.5680059 -1.9264948 21 O -1.1278160 0.2435649 0.2580466 0.3118407 -1.6477712 -0.7079623 0.2969713 -0.6216424 -1.9264948 22 O -1.7582800 0.0521579 0.7421366 0.1204337 -1.0173071 -0.1305062 0.6868438 -0.0536365 -1.9264948 23 O -1.5602203 0.8500762 0.0000000 0.7804911 -2.2479513 -0.0000000 -0.0000000 0.0000000 -1.5621925 24 O -1.3699622 -0.6706455 0.0000000 -0.7402307 -2.4382094 -0.0000000 -0.0000000 0.0000000 -1.5621925 25 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 26 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 27 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 28 Al 3.1543531 0.2483554 0.0000000 -0.2483554 3.1543531 -0.0000000 -0.0000000 0.0000000 3.5075054 29 P 2.1100775 0.0581804 0.0000000 0.3698333 3.4740167 -0.0000000 -0.0000000 0.0000000 3.2419790 30 P 2.9476966 -0.8534329 0.0000000 -0.5417800 2.6363977 -0.0000000 -0.0000000 0.0000000 3.2419790 31 P 3.3183673 0.3277731 0.0000000 0.6394260 2.2657270 -0.0000000 -0.0000000 0.0000000 3.2419790 32 P 3.3183673 0.3277731 0.0000000 0.6394260 2.2657270 -0.0000000 -0.0000000 0.0000000 3.2419790 33 P 2.1100775 0.0581804 0.0000000 0.3698333 3.4740167 -0.0000000 -0.0000000 0.0000000 3.2419790 34 P 2.9476966 -0.8534329 0.0000000 -0.5417800 2.6363977 -0.0000000 -0.0000000 0.0000000 3.2419790 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (xxx) -0.00000011 (xxx) -0.00000011 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 279, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 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 3.005 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.921 ( 0.000 0.000 0.000) 0.000 4.921 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 7.034 ( 0.000 0.000 0.000) 0.000 7.318 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 0.000 0.000) 0.000 8.809 ( 0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.165 ( 0.000 0.000 0.000) 0.000 9.165 ( 0.000 0.000 0.000) 0.000 9.176 ( 0.000 0.000 0.000) 0.000 9.794 ( 0.000 0.000 0.000) 0.000 12.317 ( 0.000 0.000 0.000) 0.000 12.317 ( 0.000 0.000 0.000) 0.000 12.979 ( 0.000 0.000 0.000) 0.000 12.979 ( 0.000 0.000 0.000) 0.000 13.126 ( 0.000 0.000 0.000) 0.000 13.137 ( 0.000 0.000 0.000) 0.000 13.137 ( 0.000 0.000 0.000) 0.000 13.161 ( 0.000 0.000 0.000) 0.000 13.806 ( 0.000 0.000 0.000) 0.000 13.941 ( 0.000 0.000 0.000) 0.000 13.941 ( 0.000 0.000 0.000) 0.000 14.001 ( 0.000 0.000 0.000) 0.000 14.752 ( 0.000 0.000 0.000) 0.000 14.752 ( 0.000 0.000 0.000) 0.000 14.948 ( 0.000 0.000 0.000) 0.000 14.948 ( 0.000 0.000 0.000) 0.000 15.199 ( 0.000 0.000 0.000) 0.000 16.015 ( 0.000 0.000 0.000) 0.000 16.097 ( 0.000 0.000 0.000) 0.000 16.097 ( 0.000 0.000 0.000) 0.000 16.121 ( 0.000 0.000 0.000) 0.000 16.317 ( 0.000 0.000 0.000) 0.000 16.317 ( 0.000 0.000 0.000) 0.000 16.436 ( 0.000 0.000 0.000) 0.000 16.436 ( 0.000 0.000 0.000) 0.000 17.002 ( 0.000 0.000 0.000) 0.000 17.076 ( 0.000 0.000 0.000) 0.000 17.261 ( 0.000 0.000 0.000) 0.000 17.261 ( 0.000 0.000 0.000) 0.000 17.718 ( 0.000 0.000 0.000) 0.000 28.452 ( 0.000 0.000 0.000) 0.000 28.452 ( 0.000 0.000 0.000) 0.000 28.879 ( 0.000 0.000 0.000) 0.000 28.879 ( 0.000 0.000 0.000) 0.000 29.010 ( 0.000 0.000 0.000) 0.000 29.029 ( 0.000 0.000 0.000) 0.000 29.029 ( 0.000 0.000 0.000) 0.000 29.113 ( 0.000 0.000 0.000) 0.000 29.161 ( 0.000 0.000 0.000) 0.000 29.161 ( 0.000 0.000 0.000) 0.000 29.422 ( 0.000 0.000 0.000) 0.000 29.422 ( 0.000 0.000 0.000) 0.000 29.496 ( 0.000 0.000 0.000) 0.000 29.496 ( 0.000 0.000 0.000) 0.000 29.531 ( 0.000 0.000 0.000) 0.000 29.850 ( 0.000 0.000 0.000) 0.000 31.254 ( 0.000 0.000 0.000) 0.000 31.715 ( 0.000 0.000 0.000) 0.000 32.535 ( 0.000 0.000 0.000) 0.000 32.535 ( 0.000 0.000 0.000) 0.000 32.629 ( 0.000 0.000 0.000) 0.000 32.629 ( 0.000 0.000 0.000) 0.000 32.923 ( 0.000 0.000 0.000) 0.000 34.000 ( 0.000 0.000 0.000) 0.000 34.000 ( 0.000 0.000 0.000) 0.000 34.124 ( 0.000 0.000 0.000) 0.000 34.124 ( 0.000 0.000 0.000) 0.000 35.230 ( 0.000 0.000 0.000) 0.000 35.909 ( 0.000 0.000 0.000) 0.000 36.452 ( 0.000 0.000 0.000) 0.000 72.995 ( 0.000 0.000 0.000) 0.000 73.085 ( 0.000 0.000 0.000) 0.000 73.252 ( 0.000 0.000 0.000) 0.000 73.252 ( 0.000 0.000 0.000) 0.000 73.269 ( 0.000 0.000 0.000) 0.000 73.269 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 25.837 14.900 0.000) 29.825 0.714 ( 27.923 17.119 0.000) 32.753 1.274 ( 51.230 28.930 0.000) 58.834 2.887 ( -8.065 -4.589 0.000) 9.279 3.405 ( -3.063 -2.172 0.000) 3.755 3.420 ( -2.387 -0.984 0.000) 2.582 3.707 ( 8.351 3.522 0.000) 9.063 3.748 ( 9.449 6.717 0.000) 11.593 4.201 ( -6.494 -3.573 0.000) 7.412 4.886 ( -2.592 -4.391 0.000) 5.099 4.963 ( -0.156 4.038 0.000) 4.041 5.082 ( 4.057 0.973 0.000) 4.172 5.212 ( -0.189 0.026 0.000) 0.191 5.316 ( 7.741 4.242 0.000) 8.827 5.602 ( -0.340 0.254 0.000) 0.424 5.639 ( 2.998 1.349 0.000) 3.288 6.390 ( -2.005 -1.139 0.000) 2.306 6.470 ( -1.308 0.074 0.000) 1.310 6.476 ( 0.151 -0.699 0.000) 0.715 6.923 ( -6.688 -3.847 0.000) 7.716 7.443 ( 9.259 5.205 0.000) 10.621 7.496 ( 0.177 -0.021 0.000) 0.178 7.634 ( 8.567 5.317 0.000) 10.083 7.710 ( -8.570 -5.203 0.000) 10.026 7.959 ( -1.371 -1.539 0.000) 2.061 8.241 ( -7.232 -2.720 0.000) 7.726 8.785 ( -2.229 -1.700 0.000) 2.803 8.789 ( -10.557 -6.076 0.000) 12.181 8.863 ( 4.828 -2.049 0.000) 5.245 8.907 ( 2.889 6.202 0.000) 6.841 8.984 ( -0.468 -0.322 0.000) 0.568 9.122 ( -0.278 -0.118 0.000) 0.302 9.198 ( 1.863 1.540 0.000) 2.417 9.249 ( -0.253 -0.476 0.000) 0.539 9.339 ( 7.196 4.148 0.000) 8.305 9.746 ( -3.832 -2.240 0.000) 4.438 12.310 ( -0.443 -0.306 0.000) 0.539 12.898 ( -8.009 -4.586 0.000) 9.230 12.918 ( -1.675 -5.273 0.000) 5.532 12.993 ( -2.449 5.641 0.000) 6.150 13.102 ( 3.699 -0.567 0.000) 3.742 13.141 ( 0.306 0.012 0.000) 0.307 13.168 ( 0.643 0.399 0.000) 0.757 13.389 ( 9.903 6.016 0.000) 11.588 13.610 ( -10.493 -6.300 0.000) 12.239 13.912 ( -6.825 -4.106 0.000) 7.965 13.958 ( 1.302 0.890 0.000) 1.577 14.076 ( 5.939 3.361 0.000) 6.824 14.715 ( -1.233 -3.462 0.000) 3.675 14.736 ( -2.497 1.816 0.000) 3.087 15.020 ( 4.571 2.712 0.000) 5.315 15.194 ( 1.099 -1.809 0.000) 2.117 15.254 ( 2.476 3.309 0.000) 4.133 15.913 ( -6.602 -3.846 0.000) 7.640 15.952 ( -7.977 -4.587 0.000) 9.202 16.056 ( -3.213 -1.751 0.000) 3.659 16.129 ( 2.654 1.457 0.000) 3.028 16.456 ( 1.466 0.863 0.000) 1.701 16.501 ( 9.079 5.304 0.000) 10.515 16.535 ( 6.417 3.693 0.000) 7.404 16.998 ( -0.388 -0.223 0.000) 0.447 17.036 ( -3.942 -2.150 0.000) 4.490 17.223 ( -4.058 1.741 0.000) 4.416 17.278 ( 3.930 -2.513 0.000) 4.665 17.694 ( -2.407 -0.466 0.000) 2.452 18.166 ( 0.115 -0.263 0.000) 0.287 28.462 ( 0.897 0.164 0.000) 0.912 28.483 ( 2.138 1.321 0.000) 2.513 28.747 ( -7.516 -2.666 0.000) 7.974 28.954 ( -1.084 -5.338 0.000) 5.447 29.004 ( -2.190 2.731 0.000) 3.501 29.041 ( 0.261 0.023 0.000) 0.262 29.073 ( 1.468 2.068 0.000) 2.537 29.161 ( 4.554 -2.430 0.000) 5.162 29.275 ( 5.970 6.658 0.000) 8.942 29.405 ( -1.169 -0.672 0.000) 1.349 29.415 ( -0.473 -0.277 0.000) 0.548 29.504 ( 0.336 0.210 0.000) 0.396 29.518 ( 1.585 0.891 0.000) 1.819 29.541 ( 0.776 0.457 0.000) 0.901 29.840 ( -0.788 -0.455 0.000) 0.910 30.010 ( -3.802 -2.178 0.000) 4.382 31.239 ( -1.053 -0.550 0.000) 1.188 31.663 ( -4.062 -2.357 0.000) 4.696 32.534 ( 0.059 0.198 0.000) 0.207 32.559 ( 2.161 1.340 0.000) 2.543 32.664 ( 2.264 1.094 0.000) 2.515 32.921 ( -0.147 -0.089 0.000) 0.171 33.932 ( -4.438 -2.582 0.000) 5.135 33.974 ( -1.689 -0.947 0.000) 1.936 34.151 ( 1.849 0.880 0.000) 2.048 34.155 ( 1.643 1.127 0.000) 1.992 34.595 ( 4.863 2.778 0.000) 5.600 35.303 ( 5.641 3.257 0.000) 6.514 35.862 ( -3.761 -2.183 0.000) 4.349 36.399 ( -4.278 -2.470 0.000) 4.940 72.995 ( -0.020 -0.011 0.000) 0.023 73.086 ( 0.062 0.036 0.000) 0.071 73.253 ( 0.071 0.040 0.000) 0.081 73.268 ( -0.044 0.019 0.000) 0.048 73.271 ( 0.191 0.065 0.000) 0.202 73.343 ( -0.201 -0.116 0.000) 0.232 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 24.199 13.762 0.000) 27.839 1.330 ( 20.442 14.465 0.000) 25.042 2.418 ( 44.125 22.590 0.000) 49.572 2.675 ( -9.517 -4.749 0.000) 10.636 3.345 ( -2.830 0.142 0.000) 2.834 3.372 ( -0.531 -3.346 0.000) 3.388 3.884 ( 7.057 2.415 0.000) 7.458 3.965 ( 6.049 6.007 0.000) 8.525 4.050 ( -6.752 -0.744 0.000) 6.793 4.706 ( -7.095 -12.916 0.000) 14.737 4.951 ( -7.838 7.100 0.000) 10.576 5.182 ( 6.043 -1.612 0.000) 6.254 5.217 ( 0.423 0.631 0.000) 0.759 5.518 ( 7.764 0.923 0.000) 7.819 5.615 ( 0.695 5.252 0.000) 5.297 5.738 ( 5.977 1.417 0.000) 6.143 6.342 ( -1.907 -0.206 0.000) 1.918 6.456 ( 0.492 -1.089 0.000) 1.195 6.514 ( 2.889 2.590 0.000) 3.880 6.791 ( -3.595 -1.907 0.000) 4.069 7.425 ( -12.300 -7.416 0.000) 14.362 7.506 ( -0.086 0.537 0.000) 0.544 7.703 ( 11.349 6.226 0.000) 12.945 7.871 ( 9.598 5.229 0.000) 10.930 7.904 ( -0.620 -4.962 0.000) 5.000 8.101 ( -6.713 1.783 0.000) 6.946 8.547 ( -9.307 -5.298 0.000) 10.709 8.705 ( -3.397 -3.321 0.000) 4.750 8.942 ( 4.894 -0.866 0.000) 4.970 8.965 ( -0.935 -0.707 0.000) 1.173 9.010 ( 0.934 5.478 0.000) 5.557 9.121 ( 0.255 0.287 0.000) 0.384 9.200 ( -0.873 -2.141 0.000) 2.312 9.281 ( 2.163 2.451 0.000) 3.269 9.445 ( 1.466 0.840 0.000) 1.690 9.622 ( -5.833 -3.724 0.000) 6.920 12.297 ( -0.342 -0.691 0.000) 0.771 12.771 ( -2.304 -1.157 0.000) 2.578 12.845 ( -0.406 -4.527 0.000) 4.545 12.997 ( -3.291 6.482 0.000) 7.270 13.141 ( -0.162 -1.520 0.000) 1.528 13.157 ( 1.968 -1.327 0.000) 2.373 13.211 ( 3.654 1.282 0.000) 3.872 13.342 ( -10.624 -3.802 0.000) 11.284 13.620 ( 8.411 3.315 0.000) 9.040 13.705 ( -8.965 -5.985 0.000) 10.779 14.001 ( 1.758 1.796 0.000) 2.513 14.174 ( 2.156 0.934 0.000) 2.350 14.662 ( -0.220 -3.441 0.000) 3.448 14.701 ( -3.535 2.054 0.000) 4.089 15.091 ( -0.765 3.611 0.000) 3.691 15.210 ( 2.905 -4.741 0.000) 5.560 15.375 ( 7.057 5.112 0.000) 8.714 15.766 ( -4.714 -2.877 0.000) 5.522 15.812 ( -3.896 -1.771 0.000) 4.279 15.958 ( -4.625 -2.439 0.000) 5.229 16.207 ( 3.457 1.890 0.000) 3.940 16.497 ( 1.680 1.023 0.000) 1.967 16.649 ( 1.070 1.803 0.000) 2.096 16.692 ( 6.104 3.484 0.000) 7.028 16.916 ( -3.891 -2.422 0.000) 4.583 16.977 ( -1.443 -0.824 0.000) 1.662 17.182 ( -2.716 2.945 0.000) 4.006 17.344 ( 6.403 -5.197 0.000) 8.247 17.631 ( -4.759 2.408 0.000) 5.334 18.164 ( 0.412 -1.066 0.000) 1.143 28.479 ( 0.183 0.043 0.000) 0.188 28.521 ( 0.706 -0.841 0.000) 1.098 28.648 ( -2.050 3.090 0.000) 3.708 28.875 ( -0.852 -6.367 0.000) 6.424 29.006 ( -1.314 3.280 0.000) 3.533 29.041 ( 0.037 0.002 0.000) 0.037 29.110 ( 1.681 0.040 0.000) 1.681 29.218 ( 3.908 -2.351 0.000) 4.560 29.377 ( -0.989 -0.566 0.000) 1.139 29.405 ( -0.330 -0.199 0.000) 0.386 29.435 ( 3.478 6.396 0.000) 7.280 29.509 ( 0.081 0.076 0.000) 0.111 29.562 ( 1.726 0.012 0.000) 1.726 29.564 ( 1.099 1.595 0.000) 1.937 29.815 ( -1.242 -0.718 0.000) 1.435 29.891 ( -5.341 -3.217 0.000) 6.235 31.219 ( -0.505 0.029 0.000) 0.506 31.537 ( -5.716 -3.488 0.000) 6.696 32.541 ( 0.345 0.303 0.000) 0.459 32.638 ( 3.385 3.146 0.000) 4.622 32.710 ( 1.902 0.071 0.000) 1.903 32.918 ( -0.001 -0.088 0.000) 0.088 33.823 ( -4.074 -2.389 0.000) 4.723 33.935 ( -1.450 -0.769 0.000) 1.641 34.191 ( 1.902 -0.519 0.000) 1.972 34.193 ( 0.835 2.069 0.000) 2.231 34.750 ( 7.445 4.188 0.000) 8.542 35.478 ( 8.265 4.771 0.000) 9.543 35.737 ( -6.157 -3.607 0.000) 7.136 36.257 ( -7.070 -4.082 0.000) 8.164 72.994 ( -0.021 -0.011 0.000) 0.024 73.088 ( 0.078 0.045 0.000) 0.091 73.255 ( 0.149 0.080 0.000) 0.169 73.267 ( -0.111 -0.001 0.000) 0.111 73.276 ( 0.267 0.093 0.000) 0.282 73.337 ( -0.290 -0.165 0.000) 0.333 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 7.511 6.086 0.000) 9.667 1.732 ( 14.868 8.088 0.000) 16.926 2.451 ( -8.680 -3.940 0.000) 9.532 3.288 ( 29.446 10.435 0.000) 31.240 3.298 ( -1.233 -0.993 0.000) 1.583 3.344 ( -0.028 -0.982 0.000) 0.983 3.922 ( -11.642 4.637 0.000) 12.532 3.993 ( 2.661 0.894 0.000) 2.807 4.075 ( 1.447 2.309 0.000) 2.725 4.418 ( -5.315 -13.288 0.000) 14.312 4.859 ( -6.080 3.070 0.000) 6.811 5.235 ( 0.544 0.453 0.000) 0.708 5.249 ( 2.666 -1.168 0.000) 2.911 5.556 ( 0.318 -0.885 0.000) 0.940 5.742 ( 2.938 3.953 0.000) 4.925 5.852 ( 4.012 0.544 0.000) 4.048 6.320 ( -0.578 0.188 0.000) 0.608 6.457 ( 0.422 -0.556 0.000) 0.699 6.600 ( 2.225 2.147 0.000) 3.092 6.761 ( 0.379 0.406 0.000) 0.555 7.161 ( -7.412 -4.082 0.000) 8.462 7.515 ( 0.325 0.143 0.000) 0.355 7.855 ( 0.941 -3.999 0.000) 4.108 7.928 ( 5.918 3.605 0.000) 6.929 8.037 ( -3.269 2.543 0.000) 4.142 8.072 ( 6.562 3.593 0.000) 7.481 8.351 ( -6.421 -3.596 0.000) 7.359 8.613 ( -2.394 -2.296 0.000) 3.317 8.944 ( -0.531 -0.381 0.000) 0.653 9.005 ( 1.651 0.976 0.000) 1.918 9.046 ( -0.864 1.836 0.000) 2.029 9.137 ( 0.735 0.478 0.000) 0.877 9.164 ( -0.010 -2.139 0.000) 2.139 9.352 ( 2.607 2.578 0.000) 3.666 9.436 ( -1.163 -0.664 0.000) 1.339 9.483 ( -4.512 -3.346 0.000) 5.617 12.287 ( 0.033 -0.521 0.000) 0.522 12.783 ( 2.093 1.485 0.000) 2.566 12.804 ( -0.656 -1.345 0.000) 1.497 13.042 ( 1.596 4.644 0.000) 4.910 13.049 ( -4.834 -4.175 0.000) 6.388 13.140 ( -1.665 -2.234 0.000) 2.786 13.215 ( -1.706 0.456 0.000) 1.766 13.289 ( 2.515 1.060 0.000) 2.730 13.516 ( -4.614 -3.523 0.000) 5.805 13.757 ( 3.457 1.192 0.000) 3.657 14.055 ( 1.584 1.863 0.000) 2.446 14.179 ( -0.790 -0.924 0.000) 1.216 14.637 ( 0.503 -1.914 0.000) 1.979 14.663 ( -2.083 1.235 0.000) 2.422 15.099 ( -1.323 2.231 0.000) 2.594 15.193 ( 0.501 -2.609 0.000) 2.656 15.580 ( 9.120 2.751 0.000) 9.526 15.698 ( -0.921 -0.688 0.000) 1.149 15.734 ( -4.689 -0.749 0.000) 4.749 15.863 ( -2.686 -1.372 0.000) 3.016 16.272 ( 1.583 0.868 0.000) 1.806 16.528 ( 0.710 0.442 0.000) 0.836 16.592 ( -3.863 -0.651 0.000) 3.917 16.818 ( 4.150 2.348 0.000) 4.768 16.885 ( 0.482 -0.805 0.000) 0.939 16.927 ( -2.548 -1.443 0.000) 2.928 17.201 ( 0.098 4.277 0.000) 4.278 17.346 ( 1.212 -6.806 0.000) 6.913 17.610 ( -1.352 3.405 0.000) 3.663 18.160 ( 0.255 -0.778 0.000) 0.819 28.458 ( -1.037 -0.368 0.000) 1.100 28.528 ( 0.582 0.002 0.000) 0.582 28.701 ( 1.479 5.017 0.000) 5.231 28.790 ( -1.209 -6.061 0.000) 6.181 29.012 ( -0.562 1.031 0.000) 1.174 29.048 ( 0.171 0.514 0.000) 0.542 29.142 ( 1.918 -0.508 0.000) 1.984 29.237 ( 0.216 -0.864 0.000) 0.891 29.360 ( -0.363 -0.208 0.000) 0.419 29.399 ( -0.108 -0.066 0.000) 0.127 29.510 ( 0.013 0.020 0.000) 0.024 29.524 ( 0.815 2.970 0.000) 3.080 29.577 ( 0.345 0.145 0.000) 0.374 29.603 ( 1.029 0.640 0.000) 1.212 29.787 ( -2.321 -1.814 0.000) 2.946 29.788 ( -0.757 -0.439 0.000) 0.876 31.227 ( 0.636 0.752 0.000) 0.985 31.415 ( -3.312 -2.227 0.000) 3.991 32.549 ( 0.161 0.129 0.000) 0.206 32.714 ( 0.698 2.276 0.000) 2.381 32.737 ( 1.733 -0.627 0.000) 1.843 32.916 ( -0.069 -0.188 0.000) 0.200 33.751 ( -1.586 -0.934 0.000) 1.840 33.910 ( -0.543 -0.277 0.000) 0.610 34.211 ( 0.563 0.018 0.000) 0.563 34.220 ( 0.454 0.552 0.000) 0.714 34.911 ( 4.594 2.581 0.000) 5.270 35.599 ( -4.039 -2.372 0.000) 4.684 35.665 ( 5.961 3.441 0.000) 6.883 36.089 ( -5.559 -3.209 0.000) 6.419 72.994 ( -0.008 -0.004 0.000) 0.009 73.089 ( 0.035 0.020 0.000) 0.041 73.259 ( 0.176 0.082 0.000) 0.194 73.264 ( -0.159 -0.046 0.000) 0.166 73.281 ( 0.140 0.051 0.000) 0.149 73.331 ( -0.153 -0.085 0.000) 0.175 ======================= Grid point 8 (5/36) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 14.394 25.152 0.000) 28.979 1.259 ( 19.086 28.607 0.000) 34.389 2.079 ( 22.039 42.271 0.000) 47.671 2.734 ( -4.815 -9.196 0.000) 10.380 3.336 ( -2.417 -4.560 0.000) 5.161 3.416 ( -0.300 1.399 0.000) 1.431 3.797 ( 2.085 4.702 0.000) 5.144 3.951 ( 7.028 10.041 0.000) 12.256 4.094 ( -1.756 -6.145 0.000) 6.391 4.740 ( -10.258 -8.156 0.000) 13.106 5.000 ( 7.648 -3.356 0.000) 8.351 5.153 ( -1.969 5.951 0.000) 6.269 5.247 ( 2.238 2.838 0.000) 3.614 5.433 ( 1.848 6.481 0.000) 6.739 5.608 ( 2.671 0.038 0.000) 2.672 5.703 ( 1.208 4.829 0.000) 4.978 6.350 ( -0.548 -2.042 0.000) 2.114 6.466 ( -0.704 1.110 0.000) 1.314 6.489 ( 1.648 1.114 0.000) 1.989 6.815 ( -2.769 -4.987 0.000) 5.704 7.484 ( -4.806 -6.612 0.000) 8.174 7.534 ( -1.519 -4.920 0.000) 5.149 7.629 ( 6.311 11.504 0.000) 13.121 7.805 ( 5.232 9.694 0.000) 11.015 7.912 ( -5.049 -3.395 0.000) 6.084 8.135 ( 1.285 -5.048 0.000) 5.209 8.611 ( -5.479 -9.590 0.000) 11.045 8.760 ( -2.154 -2.009 0.000) 2.945 8.890 ( -0.750 4.258 0.000) 4.324 8.968 ( -0.820 -1.167 0.000) 1.426 9.005 ( 4.958 2.133 0.000) 5.398 9.122 ( 0.266 0.248 0.000) 0.364 9.219 ( -2.337 -0.208 0.000) 2.346 9.241 ( 2.483 0.826 0.000) 2.617 9.430 ( 1.628 2.836 0.000) 3.270 9.662 ( -3.393 -5.509 0.000) 6.470 12.299 ( -0.763 -0.745 0.000) 1.067 12.788 ( -2.356 -4.297 0.000) 4.900 12.853 ( -5.225 -2.167 0.000) 5.657 13.015 ( 7.991 -1.512 0.000) 8.133 13.147 ( -2.001 4.420 0.000) 4.852 13.148 ( -0.449 0.819 0.000) 0.934 13.186 ( 0.915 1.270 0.000) 1.566 13.402 ( -4.442 -11.637 0.000) 12.456 13.573 ( 3.650 9.479 0.000) 10.157 13.775 ( -5.455 -8.361 0.000) 9.984 13.987 ( 1.467 1.532 0.000) 2.121 14.157 ( 1.557 3.104 0.000) 3.473 14.597 ( -2.854 -4.379 0.000) 5.227 14.803 ( 1.516 0.467 0.000) 1.586 15.042 ( 1.604 -0.229 0.000) 1.620 15.243 ( -3.164 7.011 0.000) 7.691 15.313 ( 5.286 1.684 0.000) 5.548 15.794 ( -3.561 -5.975 0.000) 6.956 15.839 ( -2.508 -4.776 0.000) 5.395 16.000 ( -2.200 -4.172 0.000) 4.717 16.176 ( 1.796 3.319 0.000) 3.774 16.491 ( 1.324 2.211 0.000) 2.577 16.632 ( 3.173 4.382 0.000) 5.410 16.648 ( 3.552 6.212 0.000) 7.156 16.932 ( -3.310 -6.159 0.000) 6.993 16.986 ( -0.628 -1.096 0.000) 1.263 17.203 ( 3.305 -3.076 0.000) 4.515 17.320 ( -4.214 6.705 0.000) 7.919 17.677 ( 2.378 -2.312 0.000) 3.317 18.140 ( -2.204 -1.674 0.000) 2.768 28.493 ( 1.047 1.293 0.000) 1.664 28.509 ( -0.309 2.375 0.000) 2.395 28.649 ( 0.491 -5.993 0.000) 6.014 28.887 ( -5.223 -0.519 0.000) 5.249 29.023 ( 3.433 -1.257 0.000) 3.656 29.046 ( 0.403 0.797 0.000) 0.893 29.090 ( -0.102 1.472 0.000) 1.476 29.219 ( -3.986 4.439 0.000) 5.966 29.368 ( 6.897 2.192 0.000) 7.236 29.387 ( -0.552 -0.969 0.000) 1.115 29.401 ( -0.429 -0.727 0.000) 0.844 29.525 ( 0.830 0.958 0.000) 1.268 29.530 ( 0.228 0.947 0.000) 0.974 29.563 ( 0.816 1.334 0.000) 1.563 29.823 ( -0.686 -1.187 0.000) 1.371 29.933 ( -2.771 -4.749 0.000) 5.499 31.219 ( -0.368 -1.047 0.000) 1.109 31.573 ( -3.451 -5.776 0.000) 6.728 32.556 ( 0.705 1.283 0.000) 1.463 32.594 ( 2.310 2.545 0.000) 3.437 32.710 ( 0.944 2.685 0.000) 2.846 32.919 ( -0.024 0.050 0.000) 0.056 33.842 ( -2.885 -4.949 0.000) 5.729 33.961 ( -0.243 -0.524 0.000) 0.578 34.144 ( -0.265 -0.339 0.000) 0.430 34.213 ( 1.664 2.818 0.000) 3.273 34.708 ( 4.331 7.664 0.000) 8.803 35.425 ( 4.590 7.951 0.000) 9.180 35.770 ( -3.749 -6.420 0.000) 7.434 36.301 ( -3.817 -6.612 0.000) 7.634 72.994 ( -0.008 -0.016 0.000) 0.018 73.087 ( 0.048 0.083 0.000) 0.096 73.254 ( 0.054 0.099 0.000) 0.113 73.267 ( -0.008 -0.096 0.000) 0.096 73.276 ( 0.165 0.368 0.000) 0.403 73.338 ( -0.206 -0.361 0.000) 0.416 ======================= Grid point 9 (6/36) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 15.169 19.079 0.000) 24.374 1.828 ( 6.539 29.236 0.000) 29.958 2.540 ( -6.821 -8.204 0.000) 10.669 2.831 ( 26.982 15.381 0.000) 31.058 3.217 ( -2.026 -7.989 0.000) 8.242 3.450 ( -1.400 7.120 0.000) 7.256 3.874 ( 4.297 -2.217 0.000) 4.835 4.010 ( -2.385 -11.006 0.000) 11.262 4.142 ( 2.629 8.168 0.000) 8.580 4.472 ( -8.196 -0.298 0.000) 8.201 5.077 ( -11.095 2.430 0.000) 11.358 5.112 ( 8.492 -4.118 0.000) 9.437 5.310 ( -2.672 7.791 0.000) 8.237 5.503 ( 4.126 -0.997 0.000) 4.245 5.713 ( 6.461 1.167 0.000) 6.566 5.755 ( 0.776 0.764 0.000) 1.089 6.338 ( -0.314 -0.014 0.000) 0.314 6.469 ( -0.665 2.712 0.000) 2.792 6.565 ( 3.978 1.769 0.000) 4.354 6.760 ( 0.028 -0.153 0.000) 0.156 7.225 ( -7.932 -10.959 0.000) 13.529 7.550 ( -0.333 3.640 0.000) 3.655 7.740 ( -1.642 -7.992 0.000) 8.160 7.891 ( 5.988 9.536 0.000) 11.260 8.002 ( 6.336 6.823 0.000) 9.312 8.157 ( -0.024 3.286 0.000) 3.286 8.418 ( -6.094 -6.627 0.000) 9.003 8.666 ( -5.347 -0.739 0.000) 5.397 8.939 ( -0.488 -1.621 0.000) 1.693 8.966 ( 3.644 2.505 0.000) 4.422 9.043 ( 0.634 -4.907 0.000) 4.948 9.142 ( 0.674 1.971 0.000) 2.083 9.179 ( -2.245 2.922 0.000) 3.685 9.307 ( 3.930 -0.061 0.000) 3.930 9.434 ( -0.927 -2.398 0.000) 2.571 9.521 ( -5.040 -5.601 0.000) 7.535 12.268 ( -0.551 -1.997 0.000) 2.071 12.759 ( 1.415 0.537 0.000) 1.513 12.784 ( -0.476 -1.694 0.000) 1.760 13.098 ( -5.309 -3.411 0.000) 6.310 13.118 ( 0.608 3.064 0.000) 3.123 13.160 ( -0.382 3.872 0.000) 3.891 13.232 ( -1.591 -4.977 0.000) 5.225 13.234 ( 3.355 1.109 0.000) 3.534 13.573 ( -7.004 -6.292 0.000) 9.415 13.739 ( 3.637 7.678 0.000) 8.496 14.037 ( 2.337 1.172 0.000) 2.614 14.172 ( -0.755 -1.651 0.000) 1.815 14.534 ( 1.081 -5.137 0.000) 5.249 14.792 ( -3.507 3.067 0.000) 4.659 15.057 ( 2.021 -5.325 0.000) 5.695 15.261 ( -3.297 7.499 0.000) 8.192 15.443 ( 7.458 2.366 0.000) 7.825 15.704 ( -1.295 -1.968 0.000) 2.355 15.776 ( -1.496 -2.185 0.000) 2.648 15.899 ( -3.568 -3.816 0.000) 5.225 16.250 ( 2.335 2.406 0.000) 3.353 16.536 ( 0.629 2.287 0.000) 2.372 16.623 ( -2.661 -5.946 0.000) 6.514 16.771 ( 3.914 3.714 0.000) 5.395 16.882 ( 0.478 1.987 0.000) 2.043 16.949 ( -1.696 -1.911 0.000) 2.555 17.202 ( 0.480 -5.051 0.000) 5.074 17.344 ( -1.111 9.263 0.000) 9.330 17.701 ( -1.433 2.483 0.000) 2.867 18.080 ( 1.283 -6.254 0.000) 6.384 28.500 ( -2.049 1.010 0.000) 2.284 28.524 ( 0.363 1.910 0.000) 1.944 28.658 ( 4.806 -3.203 0.000) 5.775 28.800 ( -4.347 0.790 0.000) 4.418 29.045 ( -1.393 0.919 0.000) 1.668 29.071 ( 1.968 0.484 0.000) 2.027 29.096 ( -0.444 0.607 0.000) 0.752 29.212 ( 0.684 0.894 0.000) 1.125 29.368 ( -0.669 -0.294 0.000) 0.731 29.390 ( 0.171 -0.924 0.000) 0.940 29.464 ( 3.871 -3.895 0.000) 5.491 29.529 ( -0.915 1.625 0.000) 1.864 29.562 ( 1.565 0.072 0.000) 1.567 29.590 ( 0.888 0.829 0.000) 1.215 29.795 ( -0.848 -1.049 0.000) 1.349 29.838 ( -3.228 -1.210 0.000) 3.447 31.219 ( 0.889 0.238 0.000) 0.921 31.441 ( -3.943 -5.221 0.000) 6.543 32.574 ( -0.774 2.543 0.000) 2.658 32.680 ( 3.915 0.518 0.000) 3.949 32.743 ( -0.185 2.729 0.000) 2.735 32.921 ( -0.154 0.461 0.000) 0.486 33.751 ( -1.687 -3.588 0.000) 3.965 33.951 ( -1.590 1.916 0.000) 2.490 34.140 ( 1.601 -2.850 0.000) 3.269 34.261 ( 0.266 2.787 0.000) 2.799 34.890 ( 5.051 8.999 0.000) 10.320 35.610 ( -4.379 -8.406 0.000) 9.479 35.611 ( 6.087 7.557 0.000) 9.704 36.139 ( -5.550 -6.973 0.000) 8.912 72.994 ( -0.014 0.008 0.000) 0.016 73.089 ( 0.043 0.064 0.000) 0.077 73.257 ( 0.140 0.075 0.000) 0.159 73.265 ( -0.065 -0.140 0.000) 0.154 73.284 ( 0.079 0.571 0.000) 0.576 73.329 ( -0.145 -0.522 0.000) 0.542 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -3.251 7.361 0.000) 8.047 2.019 ( -14.934 21.560 0.000) 26.227 2.361 ( 0.508 -3.839 0.000) 3.872 3.157 ( 4.608 -6.656 0.000) 8.095 3.384 ( 18.243 0.082 0.000) 18.243 3.488 ( -4.298 8.875 0.000) 9.861 3.655 ( -6.261 -23.573 0.000) 24.390 3.895 ( 3.310 -6.461 0.000) 7.260 4.202 ( -3.921 5.690 0.000) 6.910 4.551 ( -0.452 18.643 0.000) 18.649 4.863 ( -9.019 -2.393 0.000) 9.332 5.209 ( 5.998 -3.404 0.000) 6.896 5.317 ( -4.383 6.846 0.000) 8.129 5.561 ( 1.250 1.512 0.000) 1.961 5.728 ( -0.976 -5.630 0.000) 5.714 5.816 ( 4.830 -3.137 0.000) 5.759 6.330 ( -0.858 0.714 0.000) 1.116 6.491 ( -0.861 3.481 0.000) 3.586 6.608 ( -0.640 -1.357 0.000) 1.500 6.780 ( -1.143 1.680 0.000) 2.032 7.064 ( 2.495 -4.718 0.000) 5.337 7.570 ( -2.364 4.164 0.000) 4.789 7.692 ( 6.658 -8.091 0.000) 10.478 8.021 ( -2.732 4.895 0.000) 5.606 8.133 ( -0.639 1.620 0.000) 1.742 8.159 ( -5.065 5.131 0.000) 7.210 8.290 ( 0.704 -1.585 0.000) 1.735 8.613 ( -0.360 3.153 0.000) 3.173 8.925 ( 0.765 -1.233 0.000) 1.451 8.964 ( 0.225 -5.646 0.000) 5.651 9.039 ( 1.266 -1.018 0.000) 1.624 9.168 ( -1.440 2.446 0.000) 2.839 9.193 ( -0.581 4.036 0.000) 4.077 9.368 ( -1.580 -2.266 0.000) 2.763 9.397 ( 1.678 -2.932 0.000) 3.378 9.411 ( 3.577 -1.951 0.000) 4.075 12.256 ( 1.781 -2.107 0.000) 2.759 12.777 ( 1.086 -1.159 0.000) 1.588 12.802 ( -0.688 0.412 0.000) 0.802 12.995 ( 2.265 -1.523 0.000) 2.730 13.114 ( -5.025 2.542 0.000) 5.631 13.178 ( -1.568 4.665 0.000) 4.921 13.197 ( -0.559 -1.134 0.000) 1.264 13.300 ( 0.621 -0.045 0.000) 0.623 13.463 ( 2.136 -1.668 0.000) 2.710 13.831 ( -2.030 5.327 0.000) 5.701 14.066 ( -1.402 -1.113 0.000) 1.790 14.140 ( 2.675 -2.440 0.000) 3.621 14.519 ( 2.899 -4.880 0.000) 5.676 14.772 ( -3.102 5.073 0.000) 5.947 15.024 ( 1.775 -5.485 0.000) 5.765 15.276 ( -2.928 6.421 0.000) 7.057 15.606 ( 5.690 -0.172 0.000) 5.693 15.694 ( -0.105 0.528 0.000) 0.539 15.698 ( -3.019 -2.773 0.000) 4.099 15.832 ( 0.866 -1.876 0.000) 2.066 16.287 ( -0.369 0.711 0.000) 0.801 16.532 ( 0.655 -3.671 0.000) 3.729 16.554 ( -0.971 1.621 0.000) 1.890 16.849 ( 0.044 0.098 0.000) 0.108 16.900 ( 0.235 -0.542 0.000) 0.591 16.919 ( -0.866 3.471 0.000) 3.577 17.150 ( 0.679 -4.976 0.000) 5.022 17.453 ( 0.369 11.899 0.000) 11.904 17.638 ( -6.307 -0.758 0.000) 6.353 18.077 ( 5.314 -6.598 0.000) 8.472 28.480 ( -1.557 2.192 0.000) 2.689 28.540 ( -0.320 1.116 0.000) 1.161 28.672 ( -0.178 -4.813 0.000) 4.816 28.797 ( 2.118 3.751 0.000) 4.308 29.019 ( -1.571 0.283 0.000) 1.596 29.078 ( -1.904 1.246 0.000) 2.275 29.127 ( 3.372 -0.894 0.000) 3.488 29.237 ( 0.587 0.894 0.000) 1.070 29.360 ( -0.100 0.167 0.000) 0.195 29.387 ( 0.493 -0.846 0.000) 0.980 29.441 ( 1.769 -8.084 0.000) 8.275 29.529 ( -0.926 1.563 0.000) 1.817 29.578 ( 0.114 -0.061 0.000) 0.129 29.605 ( 0.207 -0.461 0.000) 0.505 29.780 ( 0.166 -0.282 0.000) 0.327 29.807 ( -0.954 2.135 0.000) 2.339 31.235 ( -0.671 0.199 0.000) 0.700 31.367 ( 1.719 -2.126 0.000) 2.734 32.581 ( -1.528 2.701 0.000) 3.103 32.709 ( 0.085 -1.617 0.000) 1.619 32.765 ( -0.505 1.693 0.000) 1.767 32.924 ( -0.295 0.866 0.000) 0.914 33.716 ( 1.043 -1.784 0.000) 2.066 33.946 ( -1.811 3.070 0.000) 3.565 34.140 ( 2.264 -3.852 0.000) 4.468 34.279 ( -1.281 2.193 0.000) 2.539 35.008 ( -3.572 6.313 0.000) 7.254 35.503 ( 3.709 -6.353 0.000) 7.356 35.739 ( -1.834 3.178 0.000) 3.669 36.018 ( 1.811 -3.138 0.000) 3.623 72.994 ( -0.013 0.022 0.000) 0.025 73.090 ( -0.015 0.026 0.000) 0.029 73.260 ( 0.049 -0.037 0.000) 0.062 73.263 ( -0.008 -0.065 0.000) 0.066 73.288 ( -0.299 0.559 0.000) 0.634 73.324 ( 0.274 -0.482 0.000) 0.555 ======================= Grid point 12 (8/36) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -24.460 -3.997 0.000) 24.785 1.780 ( -28.408 10.178 0.000) 30.176 2.521 ( 10.981 2.755 0.000) 11.322 2.916 ( -30.377 -19.747 0.000) 36.231 3.227 ( 7.456 -2.674 0.000) 7.921 3.467 ( -5.205 4.077 0.000) 6.612 3.869 ( 0.421 -5.020 0.000) 5.037 3.897 ( 14.452 4.385 0.000) 15.103 4.127 ( -8.917 2.731 0.000) 9.325 4.620 ( 3.413 -3.292 0.000) 4.742 4.875 ( 2.506 10.419 0.000) 10.716 5.237 ( 0.559 -3.522 0.000) 3.567 5.298 ( -5.107 5.607 0.000) 7.584 5.562 ( -0.562 -5.735 0.000) 5.763 5.625 ( -3.984 -0.265 0.000) 3.993 5.804 ( -2.307 -3.195 0.000) 3.941 6.326 ( -0.199 0.808 0.000) 0.832 6.501 ( -1.908 2.870 0.000) 3.446 6.534 ( -3.092 -3.493 0.000) 4.665 6.757 ( 0.111 0.081 0.000) 0.137 7.222 ( 13.569 1.570 0.000) 13.660 7.550 ( -3.136 2.069 0.000) 3.757 7.780 ( 8.348 -5.365 0.000) 9.923 7.897 ( -10.165 -0.718 0.000) 10.190 8.005 ( -9.038 -2.248 0.000) 9.313 8.107 ( -4.939 4.903 0.000) 6.959 8.416 ( 8.826 2.054 0.000) 9.061 8.690 ( 2.997 3.542 0.000) 4.639 8.941 ( 1.727 -0.467 0.000) 1.789 8.958 ( 1.857 -2.193 0.000) 2.874 9.010 ( -1.722 -0.708 0.000) 1.862 9.141 ( -2.120 0.461 0.000) 2.170 9.228 ( -0.551 3.429 0.000) 3.473 9.273 ( -2.096 -4.560 0.000) 5.019 9.434 ( 2.554 -0.391 0.000) 2.583 9.531 ( 7.077 0.975 0.000) 7.144 12.278 ( 1.999 -1.038 0.000) 2.252 12.755 ( -1.072 -0.733 0.000) 1.298 12.804 ( 3.485 -1.648 0.000) 3.855 13.030 ( -6.165 4.269 0.000) 7.499 13.154 ( 10.813 3.454 0.000) 11.351 13.172 ( -0.569 -1.545 0.000) 1.647 13.193 ( -1.152 1.769 0.000) 2.111 13.249 ( -2.922 -2.897 0.000) 4.114 13.589 ( 8.791 2.125 0.000) 9.044 13.758 ( -8.347 -0.098 0.000) 8.348 14.018 ( -1.582 -0.592 0.000) 1.689 14.180 ( 1.457 -0.574 0.000) 1.566 14.536 ( 4.114 -3.807 0.000) 5.605 14.785 ( -1.585 5.194 0.000) 5.430 15.024 ( 2.444 -2.288 0.000) 3.348 15.295 ( -1.491 4.574 0.000) 4.811 15.469 ( -8.672 -7.145 0.000) 11.236 15.706 ( 2.329 -0.011 0.000) 2.329 15.757 ( 3.691 1.448 0.000) 3.965 15.895 ( 5.075 1.354 0.000) 5.253 16.251 ( -3.209 -0.866 0.000) 3.324 16.535 ( -2.308 0.630 0.000) 2.392 16.593 ( 6.215 0.871 0.000) 6.276 16.772 ( -5.185 -1.571 0.000) 5.418 16.900 ( -2.187 -0.469 0.000) 2.237 16.949 ( 2.521 0.533 0.000) 2.577 17.150 ( 1.621 0.751 0.000) 1.787 17.483 ( -6.558 -5.009 0.000) 8.252 17.587 ( 1.034 9.885 0.000) 9.939 18.108 ( 4.413 -4.769 0.000) 6.497 28.494 ( -0.057 2.162 0.000) 2.162 28.545 ( -0.433 1.910 0.000) 1.958 28.601 ( -1.309 -3.857 0.000) 4.073 28.871 ( 2.690 -0.387 0.000) 2.717 29.004 ( -1.115 2.094 0.000) 2.372 29.058 ( -1.256 0.668 0.000) 1.422 29.134 ( -1.275 -1.474 0.000) 1.949 29.266 ( 1.275 -0.717 0.000) 1.463 29.368 ( 0.588 0.432 0.000) 0.730 29.390 ( 0.717 -0.612 0.000) 0.942 29.394 ( 0.264 -3.403 0.000) 3.413 29.529 ( -0.950 1.556 0.000) 1.823 29.564 ( -0.837 -1.337 0.000) 1.577 29.589 ( -1.170 -0.285 0.000) 1.204 29.795 ( 1.331 0.208 0.000) 1.348 29.842 ( 2.617 1.845 0.000) 3.202 31.212 ( -0.542 -0.302 0.000) 0.620 31.446 ( 6.337 0.528 0.000) 6.359 32.575 ( -1.894 2.122 0.000) 2.844 32.663 ( -2.696 -2.050 0.000) 3.387 32.754 ( -1.856 0.528 0.000) 1.929 32.923 ( -0.402 0.231 0.000) 0.464 33.752 ( 3.963 -0.351 0.000) 3.978 33.950 ( -0.877 2.365 0.000) 2.522 34.141 ( 1.689 -2.852 0.000) 3.314 34.261 ( -2.566 1.193 0.000) 2.830 34.891 ( -10.291 0.054 0.000) 10.291 35.611 ( -9.588 -1.494 0.000) 9.704 35.611 ( 9.479 -0.450 0.000) 9.489 36.139 ( 8.814 1.320 0.000) 8.912 72.994 ( -0.000 0.017 0.000) 0.017 73.089 ( -0.077 -0.005 0.000) 0.077 73.257 ( -0.140 -0.095 0.000) 0.169 73.265 ( 0.140 0.025 0.000) 0.142 73.284 ( -0.517 0.188 0.000) 0.550 73.329 ( 0.527 -0.133 0.000) 0.543 ======================= Grid point 17 (9/36) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 8.990 16.683 0.000) 18.951 2.332 ( -5.513 -11.283 0.000) 12.558 2.389 ( 13.803 19.572 0.000) 23.950 3.073 ( -3.015 -4.542 0.000) 5.451 3.114 ( 1.108 14.476 0.000) 14.519 3.542 ( -9.573 -26.703 0.000) 28.367 3.617 ( 3.585 7.395 0.000) 8.218 3.796 ( -2.158 -4.717 0.000) 5.187 4.269 ( 2.225 3.462 0.000) 4.116 4.724 ( 3.704 17.412 0.000) 17.802 4.966 ( 10.351 -8.778 0.000) 13.572 5.072 ( -12.315 -3.784 0.000) 12.884 5.480 ( 8.264 3.332 0.000) 8.911 5.518 ( -5.593 6.400 0.000) 8.499 5.653 ( 1.589 -5.624 0.000) 5.845 5.754 ( -2.890 -1.381 0.000) 3.203 6.342 ( 0.320 0.262 0.000) 0.413 6.549 ( -0.384 3.395 0.000) 3.417 6.580 ( 2.535 0.021 0.000) 2.535 6.811 ( 2.859 4.857 0.000) 5.636 7.002 ( -5.205 -9.200 0.000) 10.570 7.588 ( -3.550 -4.949 0.000) 6.091 7.626 ( 1.472 2.562 0.000) 2.955 8.090 ( 4.311 7.791 0.000) 8.904 8.140 ( 3.326 6.008 0.000) 6.867 8.204 ( 0.822 -0.066 0.000) 0.824 8.283 ( -3.330 -5.944 0.000) 6.813 8.694 ( 0.555 3.866 0.000) 3.906 8.875 ( -1.895 -7.978 0.000) 8.200 8.908 ( -0.591 -0.994 0.000) 1.157 9.016 ( -0.222 1.072 0.000) 1.095 9.211 ( 2.489 4.307 0.000) 4.974 9.276 ( -2.475 5.292 0.000) 5.843 9.291 ( 5.223 -0.934 0.000) 5.306 9.348 ( -2.887 -5.021 0.000) 5.791 9.399 ( -3.989 -5.853 0.000) 7.083 12.225 ( -1.150 -1.586 0.000) 1.959 12.762 ( -0.403 -0.518 0.000) 0.657 12.810 ( 2.698 4.242 0.000) 5.027 12.968 ( -4.805 -7.270 0.000) 8.714 13.180 ( 3.403 3.363 0.000) 4.785 13.193 ( 0.505 0.067 0.000) 0.509 13.229 ( 0.610 0.450 0.000) 0.758 13.286 ( 1.684 4.662 0.000) 4.957 13.439 ( -4.325 -6.437 0.000) 7.755 13.910 ( 3.407 7.580 0.000) 8.310 14.043 ( 1.730 -0.640 0.000) 1.845 14.101 ( -3.760 -4.375 0.000) 5.769 14.464 ( -0.920 -1.596 0.000) 1.843 14.846 ( 1.307 2.575 0.000) 2.887 14.949 ( -1.822 -4.326 0.000) 4.694 15.374 ( 1.704 2.311 0.000) 2.872 15.541 ( 1.339 6.874 0.000) 7.004 15.690 ( -1.802 -5.984 0.000) 6.249 15.707 ( 1.085 2.095 0.000) 2.359 15.803 ( -2.507 -4.569 0.000) 5.212 16.297 ( 0.863 1.524 0.000) 1.752 16.497 ( -1.511 -3.604 0.000) 3.908 16.575 ( 0.683 1.155 0.000) 1.342 16.839 ( 1.570 2.793 0.000) 3.204 16.901 ( -1.390 -2.461 0.000) 2.826 16.968 ( 1.977 4.607 0.000) 5.014 17.093 ( -1.860 -4.791 0.000) 5.139 17.569 ( 0.837 10.569 0.000) 10.602 17.695 ( 4.605 -3.355 0.000) 5.697 17.948 ( -4.784 -5.096 0.000) 6.990 28.515 ( 0.312 0.445 0.000) 0.544 28.573 ( 0.181 1.400 0.000) 1.411 28.605 ( 1.143 -0.481 0.000) 1.240 28.827 ( -1.250 0.522 0.000) 1.354 29.045 ( 2.403 -1.106 0.000) 2.645 29.064 ( -2.246 0.511 0.000) 2.304 29.113 ( -0.672 -0.324 0.000) 0.746 29.251 ( 0.091 2.729 0.000) 2.730 29.344 ( -0.720 -5.055 0.000) 5.106 29.365 ( 0.007 0.005 0.000) 0.008 29.374 ( -0.299 -0.510 0.000) 0.591 29.557 ( 0.307 0.414 0.000) 0.515 29.572 ( 0.517 1.105 0.000) 1.220 29.595 ( -0.145 -0.346 0.000) 0.375 29.777 ( -0.318 -0.549 0.000) 0.634 29.831 ( -0.053 0.031 0.000) 0.061 31.243 ( 1.632 2.241 0.000) 2.772 31.337 ( -2.832 -4.364 0.000) 5.203 32.630 ( 1.082 2.182 0.000) 2.436 32.677 ( 0.087 -0.544 0.000) 0.551 32.782 ( 0.404 0.812 0.000) 0.907 32.936 ( 0.287 0.667 0.000) 0.726 33.695 ( -0.856 -1.475 0.000) 1.705 34.000 ( 1.400 2.368 0.000) 2.751 34.079 ( -1.540 -2.613 0.000) 3.033 34.302 ( 0.596 1.026 0.000) 1.187 35.107 ( 6.141 10.694 0.000) 12.332 35.402 ( -6.050 -10.451 0.000) 12.076 35.778 ( 4.523 7.836 0.000) 9.048 35.979 ( -4.420 -7.657 0.000) 8.841 72.994 ( 0.005 0.008 0.000) 0.010 73.090 ( 0.018 0.031 0.000) 0.036 73.259 ( 0.062 0.122 0.000) 0.137 73.262 ( -0.069 -0.144 0.000) 0.159 73.297 ( 0.367 0.657 0.000) 0.753 73.316 ( -0.369 -0.649 0.000) 0.747 ======================= Grid point 55 (10/36) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -0.000 0.000 36.819) 36.819 0.729 ( 0.000 0.000 36.819) 36.819 1.730 ( 0.000 0.000 84.914) 84.914 3.258 ( 0.000 0.000 23.149) 23.149 3.493 ( 0.000 0.000 -6.834) 6.834 3.493 ( 0.000 0.000 -6.834) 6.834 3.582 ( 0.000 -0.000 8.815) 8.815 3.582 ( -0.000 0.000 8.815) 8.815 4.400 ( -0.000 0.000 10.570) 10.570 4.819 ( -0.000 -0.000 -11.951) 11.951 4.819 ( 0.000 0.000 -11.951) 11.951 5.018 ( 0.000 -0.000 -3.219) 3.219 5.083 ( 0.000 -0.000 -8.942) 8.942 5.083 ( -0.000 0.000 -8.942) 8.942 5.472 ( 0.000 0.000 -12.101) 12.101 5.472 ( 0.000 -0.000 -12.101) 12.101 6.391 ( 0.000 0.000 -2.103) 2.103 6.605 ( -0.000 0.000 9.436) 9.436 6.605 ( -0.000 -0.000 9.436) 9.436 6.988 ( 0.000 -0.000 -5.549) 5.549 7.159 ( 0.000 0.000 -14.551) 14.551 7.350 ( -0.000 0.000 -10.702) 10.702 7.350 ( 0.000 0.000 -10.702) 10.702 7.852 ( 0.000 0.000 -0.234) 0.234 8.172 ( -0.000 0.000 14.919) 14.919 8.172 ( -0.000 0.000 14.919) 14.919 8.739 ( 0.000 0.000 -6.078) 6.078 8.835 ( 0.000 -0.000 -23.518) 23.518 8.843 ( 0.000 0.000 0.689) 0.689 8.843 ( -0.000 0.000 0.689) 0.689 9.045 ( 0.000 0.000 5.594) 5.594 9.045 ( 0.000 0.000 5.594) 5.594 9.248 ( 0.000 0.000 7.394) 7.394 9.248 ( 0.000 0.000 7.394) 7.394 10.117 ( 0.000 0.000 22.787) 22.787 10.229 ( 0.000 -0.000 8.695) 8.695 12.329 ( 0.000 0.000 1.440) 1.440 12.329 ( 0.000 0.000 1.440) 1.440 12.871 ( 0.000 0.000 -20.414) 20.414 12.881 ( 0.000 0.000 -5.926) 5.926 12.881 ( 0.000 -0.000 -5.926) 5.926 13.046 ( 0.000 0.000 -10.934) 10.934 13.310 ( -0.000 -0.000 13.094) 13.094 13.310 ( 0.000 0.000 13.094) 13.094 13.934 ( 0.000 -0.000 -0.424) 0.424 13.934 ( 0.000 -0.000 -0.424) 0.424 14.189 ( 0.000 0.000 14.100) 14.100 14.715 ( 0.000 -0.000 1.231) 1.231 14.739 ( 0.000 -0.000 -1.421) 1.421 14.739 ( 0.000 0.000 -1.421) 1.421 14.921 ( 0.000 -0.000 -2.917) 2.917 14.921 ( 0.000 0.000 -2.917) 2.917 15.247 ( 0.000 -0.000 4.849) 4.849 15.989 ( 0.000 0.000 -9.888) 9.888 15.989 ( 0.000 0.000 -9.888) 9.888 16.088 ( -0.000 0.000 -13.840) 13.840 16.088 ( -0.000 0.000 -13.840) 13.840 16.090 ( 0.000 0.000 -3.191) 3.191 16.642 ( 0.000 0.000 11.779) 11.779 16.642 ( 0.000 0.000 11.779) 11.779 17.037 ( 0.000 0.000 3.311) 3.311 17.093 ( 0.000 0.000 1.704) 1.704 17.265 ( -0.000 0.000 0.047) 0.047 17.265 ( 0.000 0.000 0.047) 0.047 17.718 ( 0.000 -0.000 0.132) 0.132 18.128 ( 0.000 -0.000 -3.813) 3.813 28.454 ( 0.000 0.000 0.312) 0.312 28.454 ( 0.000 0.000 0.312) 0.312 28.869 ( 0.000 -0.000 -1.316) 1.316 28.869 ( 0.000 -0.000 -1.316) 1.316 29.020 ( 0.000 0.000 0.991) 0.991 29.024 ( 0.000 0.000 -0.521) 0.521 29.024 ( -0.000 0.000 -0.521) 0.521 29.089 ( 0.000 0.000 -5.670) 5.670 29.089 ( 0.000 -0.000 -5.670) 5.670 29.112 ( 0.000 0.000 -0.118) 0.118 29.461 ( -0.000 0.000 2.871) 2.871 29.461 ( -0.000 0.000 2.871) 2.871 29.505 ( 0.000 0.000 0.799) 0.799 29.505 ( 0.000 -0.000 0.799) 0.799 29.781 ( 0.000 -0.000 0.699) 0.699 29.850 ( 0.000 0.000 -0.005) 0.005 31.289 ( 0.000 0.000 3.412) 3.412 31.723 ( -0.000 0.000 0.521) 0.521 32.524 ( 0.000 0.000 -0.930) 0.930 32.524 ( -0.000 -0.000 -0.930) 0.930 32.606 ( 0.000 0.000 -2.146) 2.146 32.606 ( 0.000 0.000 -2.146) 2.146 32.969 ( 0.000 0.000 5.023) 5.023 34.038 ( 0.000 0.000 3.482) 3.482 34.038 ( 0.000 0.000 3.482) 3.482 34.146 ( 0.000 -0.000 1.940) 1.940 34.146 ( 0.000 -0.000 1.940) 1.940 35.440 ( 0.000 0.000 -33.013) 33.013 36.840 ( 0.000 -0.000 25.116) 25.116 38.183 ( 0.000 -0.000 -2.620) 2.620 72.999 ( -0.000 0.000 0.394) 0.394 73.080 ( 0.000 0.000 -0.488) 0.488 73.252 ( 0.000 -0.000 -0.037) 0.037 73.252 ( -0.000 -0.000 -0.037) 0.037 73.267 ( -0.000 0.000 -0.201) 0.201 73.267 ( 0.000 0.000 -0.201) 0.201 ======================= Grid point 56 (11/36) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 18.475 11.183 25.750) 33.607 1.344 ( 33.725 19.204 25.035) 46.184 1.906 ( 16.683 9.478 70.172) 72.748 3.136 ( -7.308 -4.111 21.894) 23.445 3.407 ( -3.424 -2.209 -1.953) 4.519 3.471 ( -0.952 -0.240 3.296) 3.439 3.716 ( 7.960 2.872 2.897) 8.944 3.756 ( 9.302 6.952 2.594) 11.899 4.304 ( -6.063 -3.350 9.885) 12.070 4.818 ( -1.603 -3.552 -7.618) 8.557 4.860 ( 1.418 3.296 -12.323) 12.835 5.003 ( -1.180 -0.527 -7.578) 7.687 5.093 ( 0.468 0.526 -8.167) 8.197 5.174 ( 8.651 4.636 -10.433) 14.324 5.467 ( -0.731 -0.379 -12.377) 12.405 5.536 ( 4.862 2.702 -9.216) 10.765 6.374 ( -0.836 -0.475 -1.703) 1.956 6.574 ( -1.875 -0.626 8.394) 8.623 6.585 ( -0.825 -0.944 9.101) 9.186 6.893 ( -5.720 -3.218 -3.254) 7.325 7.228 ( 3.666 2.065 -17.149) 17.658 7.365 ( 0.995 0.327 -10.551) 10.603 7.459 ( 6.760 4.140 -12.703) 14.973 7.817 ( -1.972 -1.134 5.670) 6.109 8.139 ( -2.135 -1.896 13.423) 13.724 8.253 ( 2.372 2.129 9.345) 9.873 8.602 ( -9.923 -5.662 -16.578) 20.133 8.750 ( 0.121 0.342 -2.924) 2.947 8.883 ( 3.387 1.481 -0.809) 3.784 8.927 ( 1.907 0.611 3.156) 3.738 9.042 ( -0.201 0.366 6.414) 6.428 9.175 ( 6.606 3.833 -5.152) 9.212 9.252 ( 0.216 -0.201 7.372) 7.378 9.268 ( 1.091 0.972 6.496) 6.658 9.790 ( -18.328 -10.555 29.994) 36.700 10.056 ( -4.871 -2.823 21.231) 21.965 12.325 ( -0.302 -0.227 1.618) 1.662 12.630 ( 11.344 6.391 -14.363) 19.386 12.755 ( -5.342 -3.039 -13.115) 14.484 12.885 ( -0.054 0.333 -6.254) 6.263 12.949 ( 2.899 1.568 -6.091) 6.925 13.045 ( 0.242 0.007 -11.295) 11.298 13.300 ( -0.604 -0.148 12.004) 12.020 13.389 ( 5.402 2.968 6.385) 8.874 13.876 ( -6.471 -3.836 3.936) 8.490 13.952 ( 1.054 0.641 -0.878) 1.515 14.091 ( -7.191 -4.183 12.187) 14.755 14.363 ( -12.379 -7.032 19.069) 23.797 14.707 ( -0.558 -3.142 -0.848) 3.302 14.752 ( -1.097 2.835 1.545) 3.410 14.959 ( 2.511 0.685 -5.611) 6.185 15.067 ( 4.254 2.513 -9.851) 11.021 15.240 ( 0.749 0.331 2.868) 2.983 15.806 ( -10.828 -6.201 -10.605) 16.376 15.991 ( -0.676 1.089 -6.213) 6.344 16.019 ( 3.186 0.090 -9.844) 10.347 16.081 ( -4.178 -2.074 -0.320) 4.676 16.318 ( -0.088 -0.019 -6.544) 6.545 16.384 ( 4.545 2.557 -1.300) 5.374 16.671 ( 1.975 0.850 9.583) 9.822 16.963 ( -5.229 -1.503 -1.990) 5.793 17.061 ( -2.617 -2.263 1.769) 3.886 17.275 ( -0.131 1.100 1.087) 1.552 17.298 ( 2.919 -0.377 2.640) 3.954 17.720 ( -0.112 0.605 2.770) 2.838 18.235 ( 2.860 1.435 2.114) 3.835 28.464 ( 0.790 0.371 0.314) 0.928 28.485 ( 2.349 1.217 0.365) 2.670 28.742 ( -7.178 -2.530 -0.684) 7.642 28.921 ( -0.107 -4.220 -2.960) 5.156 29.004 ( -2.054 2.998 -0.148) 3.637 29.028 ( -0.045 0.210 -1.155) 1.175 29.056 ( 1.656 0.955 -1.200) 2.257 29.131 ( 4.813 -2.635 -2.777) 6.150 29.227 ( 5.160 7.604 -3.279) 9.757 29.354 ( 8.682 4.189 -10.545) 14.287 29.446 ( -0.788 -0.642 2.944) 3.114 29.472 ( 1.511 1.222 0.461) 1.997 29.516 ( 0.848 0.060 0.869) 1.216 29.529 ( 1.700 1.208 0.849) 2.251 29.842 ( -0.557 -0.269 -0.091) 0.625 29.845 ( 2.925 1.627 -5.159) 6.150 31.272 ( -1.246 -0.695 3.177) 3.483 31.667 ( -4.271 -2.478 0.270) 4.945 32.525 ( 0.154 0.355 -0.744) 0.838 32.547 ( 2.280 1.242 -1.043) 2.798 32.639 ( 2.180 1.082 -2.263) 3.323 32.867 ( 3.521 2.019 -6.899) 8.004 33.257 ( 28.348 16.368 -25.855) 41.714 33.996 ( -2.711 -1.402 4.193) 5.186 34.018 ( -1.097 -0.842 3.658) 3.911 34.170 ( 1.434 1.184 1.625) 2.469 34.177 ( 2.056 0.873 1.668) 2.788 35.391 ( -4.032 -2.324 -32.968) 33.295 36.787 ( -4.250 -2.453 24.961) 25.439 37.133 ( -47.405 -27.376 57.781) 79.594 72.999 ( -0.025 -0.014 0.387) 0.388 73.080 ( 0.030 0.017 -0.548) 0.549 73.252 ( 0.071 0.040 -0.037) 0.089 73.266 ( -0.032 0.036 -0.185) 0.191 73.269 ( 0.198 0.058 -0.199) 0.287 73.299 ( 1.754 1.015 -2.297) 3.063 ======================= Grid point 57 (12/36) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 17.520 11.613 15.452) 26.088 1.930 ( 17.028 10.392 47.414) 51.440 2.590 ( 34.461 17.373 20.999) 43.935 2.964 ( -6.961 -3.584 25.678) 26.845 3.356 ( -1.210 1.296 0.025) 1.773 3.456 ( 1.316 -2.387 7.241) 7.737 3.868 ( 3.611 3.286 1.487) 5.104 3.958 ( 5.290 3.194 1.618) 6.388 4.195 ( -2.440 0.956 10.517) 10.838 4.653 ( -6.845 -11.684 -5.219) 14.512 4.887 ( -8.480 8.519 -6.215) 13.532 4.994 ( 5.927 -4.357 -17.223) 18.728 5.091 ( -0.636 -0.420 -9.892) 9.921 5.423 ( 0.709 0.219 -10.514) 10.541 5.451 ( 8.041 6.368 -12.219) 15.953 5.682 ( 7.406 2.585 -5.343) 9.491 6.372 ( 0.689 0.795 0.425) 1.134 6.528 ( -1.985 -1.277 6.548) 6.961 6.593 ( 1.816 0.534 6.558) 6.825 6.785 ( -2.996 -0.750 -0.616) 3.149 7.219 ( -5.185 -2.984 -17.139) 18.153 7.389 ( 1.688 -0.570 -9.305) 9.474 7.621 ( 5.734 4.839 -13.893) 15.790 7.832 ( 3.556 1.685 7.290) 8.285 8.070 ( -2.172 -3.297 11.800) 12.443 8.251 ( -2.525 0.045 9.932) 10.248 8.418 ( -5.295 -1.472 -11.476) 12.725 8.756 ( -0.043 -0.011 2.978) 2.978 8.936 ( 3.239 -3.094 -0.700) 4.534 8.958 ( 0.132 1.276 0.885) 1.559 9.070 ( 1.005 3.440 6.899) 7.775 9.234 ( 0.036 -2.718 5.472) 6.110 9.262 ( -0.937 0.941 2.646) 2.960 9.288 ( -0.618 1.120 0.254) 1.304 9.553 ( -2.353 -1.615 21.729) 21.915 9.902 ( -7.250 -4.310 17.916) 19.802 12.316 ( -0.150 -0.559 2.042) 2.122 12.658 ( -2.093 -0.945 -10.695) 10.939 12.759 ( 2.533 -1.049 -9.087) 9.492 12.872 ( -3.140 1.804 -7.089) 7.961 13.018 ( 2.763 0.848 -3.631) 4.641 13.068 ( 1.518 0.731 -10.247) 10.384 13.294 ( -0.340 0.497 9.067) 9.087 13.516 ( 4.438 2.367 0.848) 5.101 13.649 ( -8.570 -6.021 14.281) 17.710 13.899 ( -7.211 -4.158 9.328) 12.502 13.979 ( 0.893 0.725 -1.856) 2.184 14.232 ( -2.118 -1.335 6.195) 6.682 14.675 ( -0.234 -1.369 1.024) 1.725 14.742 ( -2.116 1.146 3.520) 4.264 14.969 ( -2.090 -0.503 -10.761) 10.973 15.090 ( -0.696 -0.961 -9.440) 9.514 15.337 ( 7.542 1.339 -2.074) 7.935 15.632 ( -4.291 -0.409 -13.271) 13.954 15.936 ( -5.261 -2.885 9.517) 11.251 15.984 ( -0.871 0.040 1.445) 1.687 16.102 ( 4.145 1.197 -9.054) 10.029 16.316 ( 0.702 0.867 -15.461) 15.502 16.597 ( 7.910 4.454 -5.421) 10.573 16.680 ( -1.670 -1.188 1.197) 2.373 16.894 ( -2.506 3.698 -1.718) 4.786 16.961 ( -2.951 -5.483 1.978) 6.534 17.253 ( -2.648 -0.003 1.647) 3.118 17.375 ( 6.067 -1.666 2.077) 6.626 17.723 ( -1.680 2.996 9.305) 9.919 18.251 ( -0.003 -1.253 6.113) 6.240 28.483 ( 0.255 0.324 0.412) 0.583 28.523 ( 0.635 -1.066 0.355) 1.290 28.650 ( -1.677 3.071 0.221) 3.506 28.856 ( -0.589 -5.840 -1.754) 6.126 29.009 ( -1.544 3.568 0.235) 3.895 29.029 ( 0.273 0.173 -0.907) 0.962 29.085 ( 1.708 -0.691 -2.244) 2.903 29.192 ( 4.048 -2.024 -1.840) 4.886 29.384 ( 2.746 7.541 -4.187) 9.052 29.406 ( -0.075 -0.659 1.130) 1.310 29.432 ( 0.073 -0.560 2.775) 2.832 29.516 ( 0.176 1.439 -0.062) 1.451 29.539 ( 2.042 -0.713 -1.679) 2.738 29.575 ( 1.520 1.002 0.649) 1.933 29.820 ( -1.102 -0.571 0.481) 1.331 29.849 ( -2.032 -1.341 -2.645) 3.594 31.245 ( -0.765 -0.211 2.537) 2.658 31.538 ( -5.714 -3.480 0.044) 6.690 32.536 ( 0.433 0.455 -0.472) 0.786 32.630 ( 3.665 3.124 -0.787) 4.880 32.685 ( 2.029 0.210 -2.299) 3.073 32.884 ( -0.386 -0.367 -2.124) 2.190 33.831 ( 10.763 6.078 -16.650) 20.736 33.949 ( -0.329 1.040 -1.000) 1.480 34.028 ( 7.234 2.463 -9.379) 12.098 34.207 ( 0.192 2.694 1.082) 2.910 34.223 ( 2.981 -0.336 -0.196) 3.006 35.251 ( -7.278 -4.146 -33.005) 34.051 36.416 ( -14.875 -8.642 49.518) 52.422 36.661 ( -6.043 -3.492 25.604) 26.539 72.998 ( -0.026 -0.014 0.374) 0.375 73.081 ( 0.070 0.040 -0.607) 0.613 73.255 ( 0.145 0.076 -0.041) 0.169 73.266 ( -0.089 0.016 -0.136) 0.163 73.274 ( 0.260 0.085 -0.200) 0.339 73.320 ( 0.275 0.164 -1.357) 1.395 ======================= Grid point 58 (13/36) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 7.053 5.022 10.306) 13.460 2.282 ( 10.778 6.422 45.193) 46.902 2.771 ( -7.652 -2.716 27.733) 28.897 3.160 ( 7.606 1.258 -3.404) 8.427 3.485 ( 2.299 0.895 12.559) 12.799 3.521 ( 19.314 5.157 12.445) 23.548 3.856 ( -9.508 6.214 -0.170) 11.360 4.041 ( 4.948 -2.660 0.867) 5.684 4.204 ( -5.613 4.290 12.608) 14.452 4.383 ( -3.791 -12.053 -4.067) 13.274 4.788 ( -5.950 2.604 -6.229) 8.999 5.064 ( 1.088 -1.424 -13.641) 13.758 5.097 ( 3.382 0.390 -14.363) 14.761 5.360 ( -2.941 -0.911 -16.505) 16.790 5.661 ( 4.044 4.165 -7.728) 9.666 5.823 ( 4.927 0.519 -4.005) 6.371 6.404 ( 0.854 1.314 4.653) 4.909 6.484 ( -1.137 -1.218 2.340) 2.873 6.641 ( 2.090 0.562 4.181) 4.708 6.768 ( -0.019 1.164 0.160) 1.175 7.059 ( -5.573 -3.070 -10.836) 12.566 7.410 ( 1.089 -0.519 -8.423) 8.509 7.767 ( 4.741 4.105 -13.626) 15.000 7.881 ( -0.515 -1.835 -4.947) 5.302 8.002 ( -2.097 -0.490 11.461) 11.662 8.244 ( 2.382 -0.495 9.532) 9.837 8.356 ( -2.564 1.217 -0.416) 2.868 8.730 ( -1.082 -1.598 6.935) 7.198 8.943 ( -0.355 -0.159 -2.135) 2.170 8.996 ( 2.664 0.896 2.465) 3.738 9.109 ( -0.303 1.430 6.386) 6.551 9.199 ( 0.036 -2.754 5.214) 5.897 9.229 ( -1.962 0.126 4.689) 5.085 9.266 ( -1.507 0.419 -0.771) 1.744 9.580 ( 3.167 1.443 14.797) 15.201 9.734 ( -5.685 -3.387 15.858) 17.183 12.310 ( 0.116 -0.430 2.458) 2.498 12.658 ( 1.221 0.943 -11.227) 11.333 12.768 ( 0.409 -1.310 -5.319) 5.493 12.820 ( -2.741 -0.015 -9.473) 9.861 13.052 ( 0.153 1.092 -1.601) 1.944 13.093 ( 0.608 -0.234 -6.609) 6.641 13.290 ( -0.452 0.352 6.089) 6.116 13.525 ( -0.368 -2.139 14.101) 14.267 13.550 ( -2.000 -0.154 6.484) 6.787 13.810 ( 0.114 -0.372 3.901) 3.920 14.003 ( 0.852 0.682 -4.082) 4.226 14.172 ( -2.502 -1.335 -0.021) 2.836 14.667 ( -0.118 0.082 2.566) 2.570 14.716 ( -0.824 -0.226 3.497) 3.599 14.913 ( -1.872 -0.771 -14.475) 14.615 15.067 ( -0.696 -0.113 -10.354) 10.378 15.483 ( 7.741 -1.829 -9.313) 12.247 15.587 ( -4.168 3.212 -10.257) 11.528 15.856 ( -1.304 -1.011 10.825) 10.950 15.965 ( -0.765 -0.287 6.737) 6.786 16.174 ( 2.143 0.610 -8.546) 8.832 16.326 ( -0.326 0.446 -15.279) 15.288 16.632 ( -1.732 0.172 -2.276) 2.865 16.724 ( 2.285 0.981 -6.135) 6.620 16.879 ( 0.828 -3.035 1.216) 3.373 16.910 ( -1.622 2.514 1.514) 3.353 17.206 ( -1.225 -0.766 -1.046) 1.784 17.447 ( 2.955 -1.405 3.674) 4.920 17.725 ( -1.361 2.661 13.355) 13.686 18.234 ( -0.072 -1.088 5.814) 5.915 28.465 ( -0.970 -0.344 0.709) 1.250 28.528 ( 0.533 0.044 0.113) 0.547 28.704 ( 1.531 4.481 0.255) 4.742 28.782 ( -1.117 -5.322 -0.790) 5.495 29.012 ( -0.491 0.835 0.008) 0.969 29.042 ( 0.094 0.822 -0.350) 0.898 29.108 ( 1.378 -0.594 -2.819) 3.194 29.227 ( 1.441 -0.872 -0.671) 1.812 29.386 ( -0.861 -0.189 1.420) 1.671 29.429 ( -0.032 0.016 3.005) 3.005 29.490 ( 1.138 5.050 -3.408) 6.198 29.524 ( -0.215 0.687 0.939) 1.183 29.545 ( 0.396 -2.856 -2.550) 3.849 29.602 ( 0.653 0.358 -0.073) 0.748 29.796 ( -1.496 0.668 0.885) 1.862 29.799 ( -0.364 -1.903 0.939) 2.153 31.247 ( 0.486 0.603 1.896) 2.048 31.418 ( -3.240 -2.169 0.215) 3.905 32.546 ( 0.202 0.200 -0.280) 0.399 32.694 ( 0.433 0.898 -2.123) 2.345 32.740 ( 2.866 1.269 0.643) 3.200 32.862 ( -1.061 -0.865 -3.695) 3.940 33.854 ( -0.846 -0.563 8.564) 8.624 33.949 ( -0.378 0.081 2.772) 2.799 34.213 ( 3.722 -2.218 -2.449) 4.977 34.226 ( -1.608 3.342 0.717) 3.777 34.370 ( 8.623 4.744 -30.444) 31.995 35.075 ( -5.815 -3.273 -33.860) 34.511 36.242 ( -2.044 -1.238 36.204) 36.282 36.536 ( -3.382 -1.947 26.900) 27.181 72.997 ( -0.010 -0.005 0.366) 0.366 73.083 ( 0.033 0.019 -0.626) 0.628 73.259 ( 0.157 0.070 -0.066) 0.184 73.264 ( -0.132 -0.028 -0.074) 0.153 73.279 ( 0.130 0.045 -0.222) 0.261 73.322 ( -0.019 -0.008 -0.818) 0.819 ======================= Grid point 63 (14/36) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 15.439 24.216 16.989) 33.368 1.792 ( 11.401 19.264 41.640) 47.276 2.338 ( 15.549 30.208 33.697) 47.851 3.009 ( -3.554 -7.005 24.563) 25.788 3.361 ( -0.899 -3.527 0.334) 3.655 3.466 ( -0.610 2.434 4.286) 4.966 3.801 ( 1.754 3.064 3.355) 4.870 3.948 ( 6.375 9.533 0.533) 11.481 4.220 ( -0.676 -3.583 10.786) 11.385 4.688 ( -10.470 -7.965 -5.201) 14.147 4.859 ( 4.559 -3.738 -13.863) 15.064 5.058 ( -0.893 3.684 -8.967) 9.735 5.127 ( 2.899 3.213 -10.108) 10.995 5.324 ( 5.534 9.027 -9.128) 13.980 5.442 ( -0.799 -2.022 -13.581) 13.754 5.636 ( 2.622 6.282 -6.283) 9.264 6.365 ( 0.251 0.068 -0.252) 0.362 6.557 ( 0.112 -1.018 5.670) 5.762 6.573 ( -0.714 0.591 8.843) 8.891 6.806 ( -1.646 -3.986 -0.850) 4.396 7.246 ( -1.530 -2.583 -18.453) 18.695 7.377 ( -0.482 1.230 -10.282) 10.366 7.583 ( 4.679 6.095 -14.409) 16.330 7.810 ( 1.128 2.274 9.487) 9.821 8.075 ( -4.058 -4.148 12.601) 13.873 8.281 ( 1.717 0.266 9.961) 10.111 8.452 ( -2.959 -6.667 -13.473) 15.321 8.787 ( 2.434 1.792 0.033) 3.023 8.879 ( -2.318 2.168 0.265) 3.185 8.976 ( -0.713 1.276 2.067) 2.532 9.051 ( 2.572 -0.343 5.704) 6.266 9.232 ( -1.385 -0.206 4.617) 4.825 9.271 ( 1.069 1.714 -2.040) 2.871 9.290 ( 1.887 0.819 4.785) 5.209 9.567 ( -4.306 -7.245 25.493) 26.851 9.950 ( -4.075 -6.920 18.782) 20.427 12.316 ( -0.648 -0.560 1.900) 2.084 12.672 ( -1.814 -3.566 -11.209) 11.902 12.752 ( 0.072 3.906 -10.356) 11.069 12.867 ( 1.981 -1.961 -5.693) 6.339 13.017 ( 1.049 3.223 -6.108) 6.986 13.056 ( 0.848 1.626 -10.594) 10.752 13.293 ( 0.366 -0.317 10.528) 10.539 13.487 ( 2.853 5.336 1.634) 6.268 13.708 ( -6.543 -10.051 12.386) 17.240 13.962 ( -4.092 -6.855 10.070) 12.851 13.971 ( 0.709 0.635 -1.158) 1.499 14.248 ( -1.814 -2.968 9.267) 9.898 14.615 ( -2.430 -3.658 1.571) 4.664 14.813 ( 1.948 0.465 1.171) 2.320 14.953 ( -0.807 -1.200 -7.934) 8.065 15.143 ( 1.527 2.522 -10.533) 10.938 15.258 ( -0.239 3.414 -0.730) 3.499 15.661 ( -2.038 -5.478 -12.398) 13.707 15.959 ( -2.417 -5.360 4.720) 7.541 15.986 ( -1.276 -2.057 1.830) 3.035 16.095 ( 1.905 4.851 -7.893) 9.458 16.312 ( 0.833 0.896 -14.688) 14.739 16.543 ( 5.002 8.836 -5.593) 11.592 16.714 ( 0.143 2.419 7.404) 7.791 16.858 ( -0.613 -7.929 -5.845) 9.869 17.014 ( -2.724 -1.705 1.990) 3.780 17.240 ( -0.045 -1.783 2.032) 2.703 17.367 ( -0.781 5.124 2.332) 5.683 17.747 ( 3.452 0.742 6.822) 7.682 18.233 ( -1.987 -1.578 6.142) 6.645 28.495 ( 1.420 1.056 0.200) 1.781 28.515 ( -0.561 2.868 0.726) 3.012 28.647 ( 0.548 -5.708 -0.173) 5.736 28.871 ( -5.104 -0.028 -1.541) 5.332 29.010 ( 3.376 -1.722 -1.386) 4.036 29.034 ( 0.452 0.518 -1.107) 1.303 29.078 ( -0.078 1.833 -0.568) 1.921 29.189 ( -4.073 4.386 -2.608) 6.529 29.312 ( 7.474 1.980 -3.668) 8.557 29.418 ( 0.610 0.566 0.373) 0.912 29.434 ( -0.750 -0.396 3.123) 3.236 29.503 ( 1.491 1.527 -2.774) 3.500 29.544 ( -0.626 2.069 1.133) 2.440 29.554 ( 1.626 1.118 -0.083) 1.975 29.826 ( -0.649 -1.169 0.244) 1.360 29.865 ( -0.442 -0.630 -4.028) 4.100 31.248 ( -0.594 -1.301 2.769) 3.116 31.575 ( -3.476 -5.824 0.051) 6.782 32.554 ( 1.058 1.526 -0.157) 1.863 32.582 ( 2.170 2.844 -1.140) 3.754 32.684 ( 0.964 2.588 -2.395) 3.656 32.885 ( -0.130 -0.056 -2.393) 2.397 33.724 ( 12.008 20.842 -32.311) 40.282 33.946 ( -0.560 -1.855 1.848) 2.678 34.021 ( 0.241 1.940 1.678) 2.576 34.175 ( 0.648 0.066 0.837) 1.060 34.229 ( 1.364 2.853 1.110) 3.352 35.294 ( -3.899 -6.814 -32.923) 33.846 36.538 ( -12.332 -21.301 54.673) 59.958 36.694 ( -3.569 -6.171 24.872) 25.874 72.998 ( -0.012 -0.022 0.376) 0.377 73.081 ( 0.041 0.071 -0.598) 0.603 73.254 ( 0.053 0.099 -0.038) 0.119 73.266 ( 0.012 -0.069 -0.136) 0.153 73.274 ( 0.153 0.356 -0.210) 0.440 73.317 ( 0.253 0.432 -1.612) 1.688 ======================= Grid point 64 (15/36) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 5.227 25.717 11.593) 28.690 2.182 ( 12.215 13.366 42.753) 46.429 2.861 ( -2.221 -5.636 27.046) 27.716 2.902 ( 15.768 10.789 9.864) 21.502 3.297 ( 1.297 -6.524 6.575) 9.353 3.532 ( 0.978 8.866 7.525) 11.670 3.851 ( 3.897 -5.460 2.560) 7.180 4.075 ( -0.818 5.209 0.967) 5.360 4.236 ( 0.672 -5.324 12.180) 13.310 4.415 ( -6.715 0.463 -5.988) 9.009 4.899 ( 1.652 -4.226 -16.546) 17.157 5.016 ( -3.851 1.482 -6.901) 8.041 5.189 ( -3.681 9.915 -10.993) 15.254 5.396 ( -1.429 -1.382 -14.323) 14.460 5.566 ( 11.519 2.491 -8.287) 14.408 5.716 ( 1.899 0.398 -3.813) 4.279 6.402 ( 1.985 2.507 1.353) 3.472 6.527 ( -2.841 1.068 3.647) 4.745 6.593 ( 2.200 -0.487 5.589) 6.026 6.783 ( 0.473 0.570 1.331) 1.523 7.110 ( -5.526 -7.164 -11.802) 14.871 7.386 ( 0.527 0.574 -10.829) 10.857 7.720 ( 4.224 3.416 -15.066) 16.016 7.879 ( 0.568 2.108 -0.639) 2.275 7.972 ( -0.228 -4.640 14.749) 15.463 8.276 ( -1.739 2.921 0.564) 3.446 8.420 ( 0.210 1.609 3.661) 4.004 8.794 ( -5.042 3.486 6.928) 9.251 8.921 ( 5.191 1.218 -1.655) 5.583 8.958 ( -1.038 -0.201 1.895) 2.170 9.078 ( 2.469 -3.747 5.033) 6.743 9.180 ( -2.376 -2.241 4.960) 5.939 9.251 ( -1.455 -2.344 0.841) 2.885 9.322 ( -1.297 1.932 1.829) 2.960 9.514 ( 2.676 -1.282 17.948) 18.191 9.785 ( -5.479 -6.554 16.026) 18.161 12.291 ( -0.379 -1.753 2.430) 3.020 12.645 ( 0.828 0.205 -10.611) 10.646 12.754 ( -0.157 0.303 -3.933) 3.948 12.861 ( -2.003 -2.492 -9.975) 10.475 13.057 ( 0.996 2.395 -8.046) 8.454 13.109 ( 1.088 2.872 -4.391) 5.359 13.299 ( 0.038 -0.299 7.366) 7.373 13.506 ( -2.341 -3.977 12.286) 13.124 13.586 ( -0.793 1.198 5.419) 5.606 13.840 ( -2.710 -0.201 7.232) 7.726 13.994 ( 0.875 0.610 -3.623) 3.777 14.189 ( -2.060 -3.106 2.392) 4.428 14.572 ( 2.047 -4.972 2.785) 6.055 14.793 ( -2.949 0.344 -0.509) 3.012 14.911 ( -1.091 -4.079 -11.258) 12.023 15.153 ( -3.709 4.674 -10.680) 12.234 15.332 ( 6.036 1.210 -7.485) 9.691 15.641 ( 0.661 -0.053 -10.290) 10.312 15.860 ( -1.775 -3.076 9.515) 10.156 15.952 ( -0.751 -2.661 3.585) 4.527 16.179 ( 1.312 4.525 -6.100) 7.708 16.335 ( 0.312 0.468 -16.306) 16.316 16.689 ( 1.084 3.233 -2.763) 4.389 16.698 ( -1.527 1.684 -1.076) 2.515 16.793 ( 2.105 -5.820 -1.774) 6.438 16.979 ( -1.238 1.920 1.902) 2.973 17.194 ( -1.240 -4.242 -1.113) 4.558 17.441 ( 1.656 8.118 5.405) 9.893 17.811 ( -0.869 3.560 10.296) 10.929 18.158 ( 0.376 -7.150 6.321) 9.551 28.505 ( -1.768 0.831 0.502) 2.017 28.530 ( 0.014 2.480 0.683) 2.573 28.658 ( 4.604 -3.049 0.016) 5.523 28.791 ( -3.852 0.748 -0.762) 3.997 29.034 ( -1.295 0.654 -1.035) 1.782 29.050 ( 2.947 -1.603 -2.360) 4.102 29.086 ( -1.334 2.269 -0.004) 2.632 29.189 ( 1.056 1.237 -1.607) 2.286 29.394 ( 0.363 -0.296 1.403) 1.479 29.421 ( -0.141 -0.522 2.896) 2.946 29.447 ( 3.774 -3.143 -1.437) 5.117 29.533 ( -0.037 1.515 -2.378) 2.820 29.550 ( -0.654 1.410 0.667) 1.691 29.585 ( 1.279 0.241 -0.108) 1.306 29.794 ( -1.035 -1.746 0.023) 2.030 29.835 ( -1.539 0.148 -0.021) 1.546 31.239 ( 0.640 -0.029 2.010) 2.110 31.443 ( -3.859 -5.105 0.169) 6.402 32.577 ( -0.918 3.067 0.251) 3.212 32.679 ( 4.597 1.108 -0.247) 4.735 32.718 ( -0.061 2.764 -2.363) 3.637 32.870 ( -0.922 -0.863 -3.157) 3.400 33.846 ( -0.644 -2.107 7.503) 7.820 33.983 ( -0.574 1.863 1.196) 2.287 34.132 ( 2.878 0.697 -4.938) 5.758 34.266 ( 2.298 3.430 -4.076) 5.801 34.298 ( 7.157 10.625 -22.707) 26.072 35.118 ( -5.939 -8.552 -33.108) 34.707 36.282 ( -3.830 -2.995 40.137) 40.430 36.554 ( -3.726 -6.285 25.863) 26.876 72.998 ( -0.016 0.003 0.365) 0.365 73.083 ( 0.040 0.059 -0.624) 0.628 73.256 ( 0.131 0.079 -0.043) 0.159 73.265 ( -0.050 -0.113 -0.077) 0.146 73.281 ( 0.069 0.528 -0.255) 0.591 73.319 ( 0.048 -0.278 -0.918) 0.960 ======================= Grid point 65 (16/36) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -12.118 19.470 8.070) 24.312 2.414 ( -3.507 5.161 42.039) 42.499 2.699 ( -0.723 -2.941 28.855) 29.013 3.155 ( 4.125 -1.599 -1.058) 4.549 3.449 ( 12.994 -1.028 11.158) 17.158 3.557 ( 2.454 -10.168 -0.197) 10.462 3.749 ( -7.207 -5.891 14.345) 17.100 4.040 ( 3.189 -6.848 11.138) 13.458 4.169 ( -2.998 6.142 -2.500) 7.278 4.517 ( -0.958 14.840 -3.619) 15.305 4.764 ( -6.906 -3.757 -8.574) 11.633 5.043 ( 4.101 -1.203 -12.082) 12.816 5.226 ( -4.069 10.005 -10.148) 14.820 5.360 ( -1.969 1.365 -17.899) 18.059 5.659 ( -1.475 -4.673 -6.605) 8.224 5.773 ( 6.986 -4.566 -2.972) 8.859 6.445 ( -2.383 2.457 5.536) 6.508 6.494 ( -0.588 1.819 -0.358) 1.945 6.632 ( 2.008 -1.616 4.577) 5.253 6.786 ( -2.064 1.101 -0.246) 2.353 6.994 ( 1.400 -2.837 -7.888) 8.498 7.409 ( 1.608 -0.319 -9.909) 10.044 7.783 ( -0.538 -1.356 -12.189) 12.276 7.864 ( 0.686 0.053 -8.859) 8.885 7.960 ( 1.433 -2.329 11.201) 11.530 8.312 ( -1.862 5.295 3.824) 6.792 8.413 ( -4.186 3.453 7.142) 8.969 8.767 ( -1.370 5.119 8.336) 9.878 8.938 ( -0.215 -0.629 0.521) 0.845 8.992 ( 0.984 -1.896 3.436) 4.046 9.091 ( -0.795 -2.583 4.626) 5.358 9.132 ( 4.306 -2.004 3.835) 6.104 9.207 ( 0.755 -2.757 -2.553) 3.833 9.305 ( -2.701 2.998 4.924) 6.367 9.577 ( 1.932 -1.893 13.942) 14.202 9.665 ( 1.340 -2.510 15.693) 15.949 12.282 ( 1.638 -1.954 2.696) 3.710 12.672 ( -0.560 0.486 -11.252) 11.277 12.768 ( 1.272 0.399 -1.822) 2.257 12.793 ( -0.371 -1.634 -11.265) 11.389 13.071 ( -1.988 1.877 -5.861) 6.468 13.140 ( -1.326 2.674 -4.264) 5.205 13.285 ( -0.367 -0.641 6.449) 6.492 13.497 ( 2.010 -0.295 13.411) 13.564 13.548 ( -0.606 -0.239 8.955) 8.979 13.855 ( -1.703 4.211 2.316) 5.099 14.009 ( -0.174 -0.163 -4.739) 4.745 14.129 ( 1.229 -2.657 -0.346) 2.948 14.566 ( 2.975 -5.537 3.492) 7.190 14.761 ( -1.021 1.545 -1.531) 2.402 14.870 ( 1.441 -2.666 -12.519) 12.880 15.131 ( -3.636 4.616 -11.725) 13.115 15.464 ( 5.863 0.446 -11.498) 12.914 15.602 ( -3.940 -2.035 -7.807) 8.979 15.840 ( 0.381 -0.116 9.567) 9.575 15.924 ( 1.617 -2.544 6.966) 7.590 16.219 ( -0.704 1.893 -6.259) 6.577 16.330 ( -0.814 0.056 -15.428) 15.450 16.644 ( -2.404 1.333 1.193) 2.997 16.738 ( 0.684 0.711 -6.732) 6.804 16.816 ( 2.633 -2.487 -0.152) 3.626 16.966 ( -2.756 2.271 1.356) 3.819 17.157 ( 2.248 -3.182 -0.809) 3.979 17.559 ( -1.218 10.722 4.504) 11.693 17.751 ( -5.969 -0.563 12.821) 14.153 18.145 ( 5.914 -7.047 5.607) 10.774 28.487 ( -1.506 2.173 0.706) 2.736 28.545 ( -0.646 1.433 0.507) 1.651 28.677 ( 0.087 -4.357 0.456) 4.382 28.787 ( 1.917 3.077 -1.036) 3.770 29.008 ( -1.198 -0.402 -0.900) 1.552 29.070 ( -1.062 0.313 -1.113) 1.570 29.096 ( 1.845 -0.006 -1.899) 2.648 29.234 ( 1.677 1.538 0.008) 2.275 29.378 ( -0.515 -1.671 0.521) 1.825 29.407 ( 0.177 -2.903 1.299) 3.186 29.439 ( 0.896 -3.676 0.797) 3.867 29.540 ( -1.102 1.523 0.457) 1.935 29.563 ( 0.415 1.155 -1.602) 2.018 29.602 ( 0.202 -0.382 -0.208) 0.479 29.772 ( 0.438 -0.749 0.085) 0.872 29.824 ( -0.735 1.485 1.052) 1.962 31.252 ( -0.523 0.070 1.622) 1.706 31.372 ( 1.634 -2.029 0.372) 2.632 32.584 ( -1.847 3.144 0.291) 3.658 32.713 ( -0.795 0.249 -0.403) 0.925 32.752 ( 0.179 -0.051 -0.005) 0.187 32.852 ( 0.331 0.178 -5.426) 5.439 33.825 ( 0.903 -1.526 9.167) 9.337 33.982 ( -1.734 2.533 2.635) 4.045 34.153 ( 2.353 -3.295 0.673) 4.104 34.285 ( -1.443 2.078 0.351) 2.554 34.494 ( -3.488 6.383 -32.585) 33.387 34.979 ( 2.977 -5.385 -33.821) 34.376 36.251 ( -1.093 2.018 33.073) 33.152 36.474 ( 2.087 -3.645 27.523) 27.842 72.998 ( -0.011 0.018 0.361) 0.361 73.083 ( -0.014 0.023 -0.631) 0.632 73.259 ( 0.038 -0.020 -0.063) 0.076 73.262 ( -0.010 -0.061 -0.036) 0.071 73.285 ( -0.268 0.507 -0.293) 0.644 73.317 ( 0.233 -0.413 -0.685) 0.833 ======================= Grid point 67 (17/36) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -25.608 9.478 10.445) 29.235 2.164 ( -16.983 -4.176 44.166) 47.503 2.811 ( 4.629 1.044 23.941) 24.407 3.018 ( -18.066 -12.982 13.430) 25.986 3.287 ( 3.456 -4.056 3.395) 6.319 3.578 ( -9.251 1.570 10.478) 14.065 3.775 ( 8.271 -0.434 0.922) 8.334 4.080 ( -1.202 0.918 4.057) 4.330 4.168 ( -0.282 2.238 10.004) 10.256 4.557 ( 4.008 -3.349 -6.474) 8.318 4.756 ( 2.678 5.661 -10.931) 12.598 5.087 ( 1.127 -0.445 -10.790) 10.858 5.206 ( -8.390 7.947 -11.417) 16.245 5.385 ( 2.588 1.317 -15.936) 16.199 5.520 ( -5.959 -7.220 -7.168) 11.790 5.763 ( -2.883 -4.066 -4.083) 6.443 6.393 ( -3.027 0.198 2.439) 3.892 6.529 ( 0.718 2.195 2.380) 3.316 6.609 ( -1.251 -2.382 7.059) 7.555 6.759 ( -0.463 0.989 0.075) 1.094 7.108 ( 9.106 1.333 -11.671) 14.864 7.412 ( -0.689 -1.324 -9.950) 10.062 7.695 ( -5.391 -0.800 -14.739) 15.715 7.896 ( -2.920 -0.559 -2.479) 3.871 7.973 ( 5.804 -1.799 13.811) 15.089 8.295 ( -2.438 1.608 5.039) 5.824 8.376 ( -1.741 3.080 0.901) 3.651 8.811 ( -2.325 5.052 4.623) 7.232 8.936 ( -0.277 -4.020 1.862) 4.439 8.979 ( 1.474 1.743 0.889) 2.450 9.032 ( 0.267 -3.786 5.651) 6.807 9.211 ( 2.961 -1.186 5.823) 6.639 9.241 ( 3.742 0.647 -3.018) 4.851 9.297 ( -1.901 3.242 5.476) 6.641 9.525 ( -0.526 -3.133 16.501) 16.805 9.787 ( 8.467 1.351 16.044) 18.191 12.300 ( 1.722 -1.026 2.351) 3.090 12.641 ( -0.604 -0.402 -10.506) 10.531 12.786 ( 2.000 -2.341 -4.128) 5.150 12.825 ( 0.120 3.219 -9.201) 9.748 13.052 ( -1.354 0.987 -6.432) 6.647 13.109 ( -3.191 0.160 -7.684) 8.322 13.286 ( 0.288 0.429 8.760) 8.775 13.524 ( 3.668 -1.066 14.881) 15.363 13.589 ( 0.432 1.460 3.309) 3.642 13.847 ( 0.985 1.881 5.829) 6.204 13.990 ( -0.921 -0.270 -2.910) 3.064 14.188 ( 4.034 0.304 2.025) 4.525 14.568 ( 3.349 -4.106 2.378) 5.807 14.787 ( 0.658 2.986 0.489) 3.097 14.905 ( 3.643 -0.739 -10.709) 11.336 15.132 ( -1.393 4.698 -12.272) 13.214 15.416 ( -5.316 -8.256 -4.720) 10.895 15.586 ( 1.106 3.416 -13.329) 13.804 15.863 ( 3.219 -0.220 9.151) 9.703 15.953 ( 2.396 -0.521 5.652) 6.161 16.188 ( -4.196 0.501 -7.258) 8.399 16.324 ( -0.342 0.552 -15.927) 15.940 16.669 ( 2.424 3.851 0.664) 4.599 16.697 ( -5.302 -0.884 -3.704) 6.528 16.808 ( 0.945 -4.878 -2.386) 5.512 16.969 ( 0.654 2.802 0.886) 3.011 17.195 ( 3.444 -1.004 1.362) 3.837 17.509 ( -8.114 -1.055 1.472) 8.314 17.727 ( -0.815 6.052 12.436) 13.854 18.190 ( 5.250 -4.510 6.484) 9.484 28.498 ( -0.286 1.942 0.489) 2.023 28.550 ( -0.406 2.429 0.475) 2.508 28.609 ( -1.548 -4.067 0.751) 4.416 28.856 ( 2.690 -0.134 -1.527) 3.096 28.991 ( -0.742 0.921 -1.144) 1.646 29.049 ( -1.372 0.466 -0.698) 1.608 29.109 ( -0.483 -0.569 -1.995) 2.130 29.252 ( -0.308 -1.816 -0.769) 1.996 29.348 ( -1.099 -1.505 -3.387) 3.866 29.399 ( 1.287 0.449 2.160) 2.555 29.431 ( 0.372 -0.699 3.059) 3.160 29.530 ( -1.411 0.794 -0.435) 1.676 29.571 ( -0.597 0.397 -1.220) 1.415 29.582 ( -0.957 -1.417 0.776) 1.878 29.794 ( 1.966 0.070 -0.036) 1.968 29.837 ( 0.703 1.209 -0.115) 1.404 31.234 ( -0.173 -0.281 2.125) 2.151 31.448 ( 6.209 0.527 0.134) 6.232 32.576 ( -2.305 2.535 0.094) 3.428 32.662 ( -3.392 -2.099 -0.171) 3.993 32.729 ( -1.969 0.202 -2.271) 3.012 32.874 ( 1.044 0.157 -3.105) 3.280 33.847 ( 2.290 -0.575 7.756) 8.108 33.974 ( -1.914 1.658 -0.290) 2.549 34.153 ( 0.440 -3.197 -0.197) 3.233 34.242 ( -8.674 0.892 -12.770) 15.463 34.310 ( -10.291 -1.248 -17.538) 20.372 35.117 ( 10.416 0.944 -33.098) 34.711 36.283 ( 4.501 1.765 40.063) 40.353 36.554 ( 7.320 0.089 25.882) 26.898 72.998 ( 0.005 0.015 0.365) 0.365 73.083 ( -0.071 -0.005 -0.624) 0.628 73.257 ( -0.138 -0.087 -0.040) 0.169 73.264 ( 0.108 0.028 -0.081) 0.138 73.281 ( -0.473 0.174 -0.252) 0.564 73.319 ( 0.218 -0.178 -0.919) 0.961 ======================= Grid point 72 (18/36) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 5.007 19.724 16.065) 25.927 2.446 ( 13.539 9.228 26.408) 31.078 2.705 ( -3.719 -8.710 31.503) 32.896 3.121 ( 1.215 10.274 3.402) 10.890 3.190 ( -2.026 0.015 8.325) 8.568 3.508 ( -8.933 -20.636 1.521) 22.538 3.767 ( 4.672 6.732 13.322) 15.641 3.960 ( -3.848 -7.821 12.624) 15.341 4.239 ( 1.547 2.899 -2.557) 4.163 4.650 ( 2.599 14.212 -7.008) 16.057 4.801 ( 5.584 -5.279 -14.129) 16.083 4.985 ( -5.986 -4.115 -5.706) 9.237 5.366 ( 1.024 1.569 -15.718) 15.830 5.436 ( 1.775 8.450 -12.427) 15.132 5.553 ( 5.623 -1.532 -2.628) 6.393 5.678 ( -6.388 -4.650 -2.914) 8.421 6.479 ( 2.534 4.424 2.401) 5.635 6.542 ( 1.231 -0.906 -2.815) 3.203 6.578 ( -2.444 -0.734 8.495) 8.870 6.822 ( 2.648 3.343 -0.402) 4.283 6.956 ( -3.592 -6.367 -5.644) 9.235 7.387 ( -1.133 -0.736 -10.166) 10.255 7.782 ( 2.268 3.164 -16.557) 17.009 7.863 ( -1.290 -2.796 -11.405) 11.813 7.925 ( -0.923 -0.660 15.469) 15.511 8.384 ( 3.060 5.765 3.060) 7.209 8.459 ( 1.242 0.956 8.213) 8.362 8.885 ( -4.185 4.405 11.894) 13.356 8.903 ( 3.560 -2.075 3.172) 5.200 8.961 ( 1.108 -4.697 7.698) 9.085 9.023 ( 0.827 4.636 -0.643) 4.753 9.130 ( -3.118 -2.716 0.679) 4.190 9.163 ( -1.569 -4.914 -4.461) 6.820 9.355 ( 1.144 1.019 4.066) 4.345 9.530 ( 1.007 2.819 15.588) 15.873 9.643 ( -3.565 -6.335 14.961) 16.633 12.253 ( -1.016 -1.398 2.932) 3.403 12.681 ( 1.916 3.095 -10.889) 11.481 12.755 ( -0.377 -0.192 -2.515) 2.550 12.786 ( -2.221 -4.102 -9.747) 10.805 13.118 ( 2.200 2.824 -7.599) 8.400 13.157 ( 0.517 1.313 -5.470) 5.649 13.282 ( -0.146 -0.938 7.445) 7.506 13.483 ( 0.010 1.497 13.678) 13.760 13.553 ( -1.787 -3.595 9.578) 10.385 13.920 ( 3.006 6.234 1.273) 7.037 14.003 ( 0.444 0.306 -4.250) 4.284 14.091 ( -3.106 -5.852 0.513) 6.645 14.498 ( -1.012 -1.901 2.405) 3.229 14.784 ( 0.030 -0.102 -5.202) 5.204 14.830 ( -1.744 -2.981 -9.820) 10.409 15.200 ( 1.262 0.724 -15.635) 15.703 15.444 ( 0.673 6.994 -6.966) 9.894 15.586 ( -0.252 -4.862 -8.893) 10.139 15.841 ( 0.444 0.940 8.440) 8.504 15.893 ( -1.672 -2.610 7.900) 8.486 16.230 ( 0.154 0.312 -6.006) 6.016 16.337 ( 0.414 0.218 -15.981) 15.988 16.691 ( 1.903 0.343 7.639) 7.880 16.743 ( -1.566 1.710 -3.283) 4.019 16.764 ( 0.267 -0.556 -7.361) 7.387 17.010 ( 1.913 1.943 0.593) 2.790 17.105 ( -2.689 -3.895 -0.354) 4.746 17.674 ( 2.940 12.867 6.983) 14.932 17.825 ( 5.916 -3.295 10.992) 12.911 17.991 ( -7.773 -7.349 4.571) 11.632 28.522 ( 0.381 0.632 0.728) 1.037 28.584 ( 0.411 1.133 1.055) 1.601 28.611 ( 0.934 -0.006 0.569) 1.094 28.809 ( -1.341 -0.014 -1.752) 2.206 29.020 ( 1.917 -0.730 -2.127) 2.955 29.043 ( -2.264 -0.222 -1.943) 2.992 29.109 ( 0.330 0.256 0.145) 0.442 29.241 ( -0.508 3.233 -0.508) 3.312 29.330 ( -0.239 -5.319 -0.751) 5.377 29.395 ( 0.556 0.359 2.098) 2.200 29.413 ( -0.632 -0.463 2.829) 2.935 29.563 ( 0.781 0.628 -0.615) 1.176 29.573 ( -0.300 0.826 0.231) 0.909 29.589 ( 0.214 0.068 -0.357) 0.422 29.764 ( -0.521 -0.886 -0.455) 1.124 29.841 ( 0.083 0.202 0.673) 0.707 31.258 ( 1.406 1.925 1.373) 2.751 31.343 ( -2.668 -4.124 0.556) 4.943 32.643 ( 1.319 2.483 1.411) 3.146 32.691 ( 0.382 0.103 1.316) 1.374 32.758 ( 0.514 0.787 -2.245) 2.433 32.856 ( -0.453 -0.397 -6.094) 6.124 33.807 ( -0.635 -1.094 9.396) 9.481 34.027 ( 1.476 2.152 1.767) 3.152 34.099 ( -1.555 -2.218 1.403) 3.051 34.308 ( 0.653 1.029 0.324) 1.261 34.580 ( 7.497 13.179 -33.107) 36.414 34.903 ( -6.339 -11.132 -33.073) 35.467 36.290 ( 1.638 2.914 32.286) 32.459 36.419 ( -3.383 -5.897 27.532) 28.359 72.998 ( 0.004 0.006 0.357) 0.357 73.084 ( 0.017 0.029 -0.634) 0.635 73.259 ( 0.062 0.124 -0.034) 0.143 73.262 ( -0.061 -0.133 -0.039) 0.152 73.293 ( 0.327 0.588 -0.369) 0.767 73.310 ( -0.295 -0.521 -0.600) 0.848 ======================= Grid point 110 (19/36) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 0.000 0.000 37.631) 37.631 1.477 ( 0.000 0.000 37.631) 37.631 3.283 ( -0.000 0.000 -14.769) 14.769 3.283 ( 0.000 0.000 -14.769) 14.769 3.375 ( 0.000 0.000 78.347) 78.347 3.797 ( -0.000 -0.000 11.367) 11.367 3.797 ( 0.000 0.000 11.367) 11.367 3.804 ( -0.000 -0.000 28.058) 28.058 4.469 ( -0.000 0.000 -19.186) 19.186 4.469 ( 0.000 0.000 -19.186) 19.186 4.735 ( 0.000 0.000 23.281) 23.281 4.902 ( 0.000 -0.000 -8.752) 8.752 4.954 ( 0.000 0.000 -4.623) 4.623 4.954 ( 0.000 -0.000 -4.623) 4.623 5.185 ( 0.000 0.000 -14.728) 14.728 5.185 ( 0.000 0.000 -14.728) 14.728 6.302 ( 0.000 0.000 -9.059) 9.059 6.753 ( 0.000 0.000 -26.819) 26.819 6.791 ( 0.000 0.000 8.118) 8.118 6.791 ( 0.000 0.000 8.118) 8.118 6.857 ( 0.000 0.000 -4.919) 4.919 7.148 ( 0.000 0.000 -8.728) 8.728 7.148 ( -0.000 0.000 -8.728) 8.728 7.671 ( 0.000 0.000 -19.511) 19.511 8.472 ( 0.000 0.000 13.658) 13.658 8.472 ( 0.000 0.000 13.658) 13.658 8.488 ( 0.000 -0.000 -7.922) 7.922 8.609 ( 0.000 0.000 -6.049) 6.049 8.845 ( -0.000 0.000 -0.672) 0.672 8.845 ( 0.000 0.000 -0.672) 0.672 9.203 ( 0.000 0.000 9.407) 9.407 9.203 ( 0.000 0.000 9.407) 9.407 9.407 ( 0.000 0.000 6.959) 6.959 9.407 ( 0.000 -0.000 6.959) 6.959 10.450 ( 0.000 0.000 12.522) 12.522 10.551 ( 0.000 0.000 18.692) 18.692 12.386 ( 0.000 0.000 4.452) 4.452 12.386 ( 0.000 -0.000 4.452) 4.452 12.461 ( 0.000 0.000 -17.842) 17.842 12.758 ( 0.000 0.000 -16.781) 16.781 12.769 ( 0.000 0.000 -5.531) 5.531 12.769 ( -0.000 0.000 -5.531) 5.531 13.608 ( 0.000 0.000 15.881) 15.881 13.608 ( 0.000 0.000 15.881) 15.881 13.939 ( 0.000 0.000 1.285) 1.285 13.939 ( 0.000 -0.000 1.285) 1.285 14.450 ( -0.000 -0.000 10.869) 10.869 14.685 ( 0.000 -0.000 -4.203) 4.203 14.685 ( 0.000 0.000 -4.203) 4.203 14.730 ( 0.000 0.000 -0.107) 0.107 14.821 ( -0.000 0.000 -7.157) 7.157 14.821 ( 0.000 -0.000 -7.157) 7.157 15.392 ( 0.000 0.000 9.330) 9.330 15.761 ( 0.000 0.000 -11.001) 11.001 15.761 ( 0.000 0.000 -11.001) 11.001 15.825 ( 0.000 0.000 -11.706) 11.706 15.825 ( 0.000 0.000 -11.706) 11.706 15.990 ( 0.000 0.000 -6.820) 6.820 16.863 ( 0.000 -0.000 10.108) 10.108 16.863 ( 0.000 0.000 10.108) 10.108 17.120 ( -0.000 -0.000 4.457) 4.457 17.141 ( -0.000 0.000 2.818) 2.818 17.247 ( -0.000 -0.000 -2.075) 2.075 17.247 ( 0.000 0.000 -2.075) 2.075 17.729 ( 0.000 -0.000 1.144) 1.144 18.022 ( 0.000 0.000 -6.416) 6.416 28.474 ( 0.000 0.000 1.907) 1.907 28.474 ( 0.000 0.000 1.907) 1.907 28.800 ( 0.000 0.000 -5.982) 5.982 28.800 ( -0.000 0.000 -5.982) 5.982 28.999 ( 0.000 0.000 -2.374) 2.374 28.999 ( 0.000 0.000 -2.374) 2.374 29.010 ( 0.000 -0.000 -0.783) 0.783 29.010 ( -0.000 -0.000 -0.783) 0.783 29.046 ( 0.000 0.000 1.458) 1.458 29.107 ( 0.000 0.000 -0.368) 0.368 29.512 ( 0.000 0.000 1.943) 1.943 29.512 ( -0.000 0.000 1.943) 1.943 29.524 ( 0.000 -0.000 0.948) 0.948 29.524 ( 0.000 0.000 0.948) 0.948 29.800 ( -0.000 -0.000 1.099) 1.099 29.849 ( 0.000 0.000 -0.234) 0.234 31.385 ( -0.000 0.000 5.951) 5.951 31.715 ( 0.000 0.000 -1.857) 1.857 32.504 ( 0.000 0.000 -0.868) 0.868 32.504 ( -0.000 0.000 -0.868) 0.868 32.556 ( 0.000 0.000 -2.543) 2.543 32.556 ( -0.000 0.000 -2.543) 2.543 33.150 ( 0.000 0.000 13.572) 13.572 34.120 ( 0.000 0.000 4.245) 4.245 34.120 ( -0.000 0.000 4.245) 4.245 34.189 ( 0.000 -0.000 2.041) 2.041 34.189 ( 0.000 -0.000 2.041) 2.041 34.749 ( -0.000 0.000 -34.758) 34.758 37.309 ( 0.000 0.000 21.114) 21.114 38.098 ( 0.000 0.000 -5.966) 5.966 73.010 ( -0.000 -0.000 0.733) 0.733 73.067 ( -0.000 -0.000 -0.850) 0.850 73.251 ( -0.000 0.000 -0.002) 0.002 73.251 ( 0.000 0.000 -0.002) 0.002 73.261 ( 0.000 0.000 -0.295) 0.295 73.261 ( 0.000 0.000 -0.295) 0.295 ======================= Grid point 111 (20/36) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 9.973 6.106 33.297) 35.291 1.871 ( 27.887 15.778 29.181) 43.338 3.254 ( -1.069 -3.853 -5.271) 6.616 3.323 ( -1.130 5.732 18.503) 19.403 3.408 ( 7.216 1.085 31.732) 32.560 3.698 ( -6.133 -4.576 21.718) 23.027 3.865 ( 3.435 5.445 10.642) 12.437 3.926 ( 9.635 2.965 17.628) 20.307 4.433 ( -3.839 -1.097 -12.603) 13.220 4.559 ( 4.330 0.509 -12.195) 12.951 4.677 ( -2.284 -1.340 9.036) 9.416 4.818 ( -4.779 -1.186 -10.134) 11.267 4.959 ( 0.090 0.306 -3.766) 3.780 5.036 ( 6.160 2.666 -2.408) 7.131 5.179 ( -0.678 -0.276 -14.394) 14.412 5.308 ( 7.984 4.572 -12.727) 15.704 6.291 ( -0.449 -0.266 -8.890) 8.906 6.693 ( -2.790 -1.934 -6.963) 7.746 6.761 ( -2.325 -0.483 6.039) 6.489 6.813 ( -1.152 -2.083 -5.617) 6.101 6.837 ( 0.091 1.036 -9.328) 9.386 7.161 ( 1.219 0.233 -8.986) 9.071 7.219 ( 4.899 3.192 -9.708) 11.333 7.779 ( 8.175 4.729 -13.817) 16.736 8.291 ( -11.747 -6.739 -6.898) 15.198 8.397 ( -3.727 -2.295 8.599) 9.649 8.480 ( 0.100 0.089 10.260) 10.261 8.704 ( 5.126 3.421 1.834) 6.429 8.857 ( 1.275 0.033 -1.768) 2.180 8.979 ( 6.214 3.905 0.887) 7.393 9.204 ( 0.440 0.107 7.205) 7.219 9.218 ( 1.194 0.829 9.410) 9.522 9.405 ( -0.257 -0.298 6.508) 6.520 9.420 ( 0.728 0.571 6.981) 7.042 10.253 ( -12.683 -7.318 18.241) 23.391 10.455 ( -7.417 -4.286 16.919) 18.964 12.386 ( 0.051 -0.034 4.667) 4.667 12.430 ( -1.966 -1.126 -15.630) 15.793 12.503 ( 7.070 4.094 -0.329) 8.176 12.747 ( -1.309 -0.246 -14.796) 14.856 12.777 ( 1.307 0.032 -7.060) 7.180 12.835 ( 4.618 2.929 -5.451) 7.722 13.579 ( -2.068 -1.342 15.016) 15.217 13.622 ( 0.944 0.739 14.608) 14.657 13.916 ( -2.341 -1.334 1.781) 3.230 13.942 ( -0.010 -0.107 0.304) 0.322 14.279 ( -10.524 -6.298 5.575) 13.473 14.527 ( -9.883 -5.143 -1.414) 11.231 14.675 ( -0.144 -0.351 -2.737) 2.763 14.779 ( 4.181 2.340 -0.356) 4.804 14.865 ( 1.756 0.750 -5.833) 6.137 14.880 ( -0.275 0.227 -6.402) 6.412 15.317 ( -3.138 -2.186 4.088) 5.597 15.581 ( -13.283 -7.153 -10.372) 18.308 15.797 ( 3.232 1.245 -10.389) 10.951 15.865 ( 2.941 3.105 -10.396) 11.241 15.869 ( 6.492 2.716 -6.142) 9.341 16.195 ( 9.642 5.576 -7.627) 13.499 16.541 ( -16.168 -9.209 10.907) 21.568 16.851 ( -3.853 -4.998 6.296) 8.915 16.949 ( -6.157 0.675 1.863) 6.468 17.108 ( -2.438 -2.408 2.921) 4.502 17.263 ( 1.304 -0.414 -2.003) 2.426 17.320 ( 1.490 1.185 -1.126) 2.212 17.809 ( 5.597 3.657 5.958) 8.956 18.208 ( 8.869 4.957 -4.157) 10.978 28.483 ( 0.561 0.615 1.756) 1.944 28.507 ( 2.615 0.978 2.072) 3.477 28.711 ( -5.385 -1.735 -2.702) 6.270 28.838 ( 1.039 -1.691 -5.687) 6.023 28.998 ( -0.466 2.305 -0.255) 2.365 28.999 ( -0.476 1.066 -1.595) 1.977 29.018 ( 0.868 -0.510 -2.534) 2.727 29.079 ( 5.950 -1.248 -2.053) 6.417 29.157 ( 4.055 8.433 -3.356) 9.941 29.199 ( 8.971 2.019 -3.034) 9.683 29.500 ( -0.571 -0.315 2.131) 2.228 29.505 ( -0.218 -0.096 1.888) 1.903 29.535 ( 0.509 0.277 0.805) 0.992 29.546 ( 1.413 0.798 0.631) 1.741 29.813 ( 0.867 0.505 0.375) 1.071 29.844 ( -0.349 -0.208 0.017) 0.407 31.361 ( -1.791 -1.029 5.517) 5.891 31.658 ( -4.325 -2.506 -1.581) 5.243 32.510 ( 0.387 0.557 -0.610) 0.912 32.529 ( 2.529 1.187 -0.537) 2.845 32.584 ( 1.833 0.982 -2.915) 3.581 32.693 ( 9.195 5.324 -7.394) 12.944 33.188 ( 3.976 2.298 9.160) 10.247 34.098 ( -1.400 -0.698 5.260) 5.488 34.108 ( -0.734 -0.551 4.715) 4.803 34.202 ( 0.739 0.433 1.038) 1.346 34.214 ( 1.472 0.860 1.543) 2.299 34.707 ( -3.390 -1.956 -33.818) 34.044 37.246 ( -4.945 -2.854 20.140) 20.934 37.717 ( -25.332 -14.627 10.655) 31.132 73.010 ( -0.039 -0.022 0.721) 0.723 73.066 ( -0.040 -0.023 -0.864) 0.866 73.252 ( 0.071 0.039 -0.001) 0.081 73.262 ( 0.009 0.070 -0.280) 0.289 73.264 ( 0.249 0.063 -0.250) 0.358 73.270 ( 1.154 0.684 -0.780) 1.552 ======================= Grid point 112 (21/36) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 11.441 7.882 25.752) 29.260 2.585 ( 28.236 15.281 22.729) 39.337 3.193 ( -0.206 -4.319 4.994) 6.606 3.426 ( 2.965 12.428 18.825) 22.752 3.522 ( -3.895 -1.301 25.352) 25.682 3.620 ( 9.847 -3.562 12.552) 16.347 3.986 ( 1.799 5.953 8.259) 10.338 4.123 ( 8.466 0.336 19.184) 20.971 4.307 ( -7.161 -1.908 -4.509) 8.675 4.574 ( 3.066 -6.399 -9.657) 11.984 4.644 ( -0.029 -0.782 -1.378) 1.584 4.747 ( -7.577 6.788 -5.609) 11.617 4.936 ( -0.981 -3.486 -1.957) 4.116 5.116 ( -2.992 -1.680 -15.373) 15.752 5.264 ( 9.650 6.654 -7.188) 13.750 5.512 ( 8.694 3.796 -11.237) 14.706 6.304 ( 1.872 1.004 -9.035) 9.281 6.616 ( -2.973 -3.301 -2.901) 5.306 6.722 ( -2.221 1.027 0.419) 2.482 6.774 ( -0.780 -0.592 0.694) 1.200 6.823 ( -1.911 -1.066 -14.380) 14.546 7.193 ( 2.255 -0.353 -9.364) 9.638 7.367 ( 6.494 4.667 -9.042) 12.072 7.997 ( 0.276 0.289 8.584) 8.593 8.035 ( -0.695 0.061 -20.542) 20.553 8.332 ( -0.654 -1.881 9.471) 9.678 8.462 ( -2.020 0.269 6.596) 6.904 8.792 ( 0.316 1.932 2.612) 3.264 8.904 ( 4.418 -1.313 -0.458) 4.632 9.060 ( 0.312 2.015 6.850) 7.147 9.228 ( 1.247 0.102 1.659) 2.078 9.257 ( 1.471 1.483 9.766) 9.987 9.387 ( -0.827 -1.173 5.625) 5.805 9.427 ( -0.845 0.193 7.646) 7.695 9.989 ( -7.567 -4.348 19.517) 21.379 10.236 ( -9.598 -5.645 14.013) 17.898 12.387 ( -0.393 -0.293 1.257) 1.349 12.396 ( 0.218 -0.158 -8.675) 8.679 12.629 ( 2.553 1.397 -2.337) 3.732 12.704 ( -2.633 -0.618 -12.720) 13.004 12.831 ( 4.248 0.829 -8.969) 9.959 12.952 ( 3.379 3.365 -4.493) 6.552 13.520 ( -2.377 -2.047 12.488) 12.876 13.649 ( 0.141 1.792 10.318) 10.473 13.827 ( -2.667 -3.855 5.319) 7.090 13.925 ( -1.203 -1.935 -1.378) 2.663 14.035 ( -8.750 -2.926 2.852) 9.657 14.351 ( -5.449 -3.083 1.838) 6.525 14.675 ( -0.587 0.474 -2.285) 2.406 14.764 ( -7.384 -1.246 -8.787) 11.545 14.815 ( -0.202 -6.450 2.460) 6.906 14.892 ( -0.920 3.121 -7.364) 8.051 15.280 ( 0.076 -9.133 -6.665) 11.307 15.356 ( -4.009 6.315 -9.365) 11.986 15.886 ( 4.529 1.284 -8.938) 10.102 15.929 ( 2.536 0.854 -11.376) 11.687 16.034 ( 5.313 4.408 2.531) 7.353 16.192 ( -6.941 -3.955 5.251) 9.560 16.484 ( 7.533 4.383 -5.593) 10.356 16.636 ( -7.815 -4.894 -4.194) 10.130 16.974 ( 0.233 4.882 7.516) 8.965 17.013 ( -3.210 -4.698 3.306) 6.580 17.235 ( -2.206 -3.110 -2.629) 4.632 17.373 ( 3.508 1.384 -2.354) 4.445 17.950 ( 4.255 4.427 11.712) 13.223 18.331 ( 2.262 0.253 1.156) 2.553 28.500 ( 0.115 0.783 1.457) 1.658 28.537 ( 0.142 -1.776 1.010) 2.048 28.657 ( -0.228 3.245 0.498) 3.291 28.807 ( -0.218 -3.863 -3.172) 5.003 29.003 ( -0.248 0.980 -1.056) 1.462 29.023 ( -0.624 3.216 -0.047) 3.276 29.034 ( 2.292 -1.424 -1.777) 3.231 29.161 ( 4.629 -1.623 -1.473) 5.122 29.290 ( 1.636 7.694 -4.265) 8.948 29.378 ( 6.594 0.772 -4.048) 7.776 29.489 ( -0.647 0.230 1.573) 1.716 29.502 ( 0.026 -0.373 1.793) 1.832 29.541 ( -0.158 0.105 0.424) 0.465 29.581 ( 1.395 0.577 0.006) 1.510 29.825 ( -0.188 0.224 0.178) 0.342 29.832 ( -0.449 -0.629 0.531) 0.938 31.316 ( -1.600 -0.832 4.339) 4.698 31.531 ( -5.495 -3.310 -1.014) 6.494 32.526 ( 0.573 0.654 -0.324) 0.928 32.612 ( 2.431 2.319 -1.192) 3.565 32.632 ( 3.834 1.105 -2.000) 4.464 32.858 ( 2.810 1.529 -1.937) 3.740 33.394 ( 12.766 7.367 -10.580) 18.143 34.066 ( -1.452 -0.357 7.070) 7.226 34.092 ( -0.071 -0.734 5.005) 5.059 34.211 ( -0.336 -0.099 -2.059) 2.088 34.245 ( 0.961 0.663 1.023) 1.552 34.593 ( -5.713 -3.278 -30.045) 30.759 37.088 ( -8.773 -5.035 19.706) 22.150 37.167 ( -15.772 -9.153 22.277) 28.789 73.009 ( -0.038 -0.021 0.703) 0.704 73.066 ( 0.022 0.013 -0.938) 0.939 73.254 ( 0.133 0.065 -0.012) 0.148 73.262 ( -0.022 0.052 -0.209) 0.217 73.270 ( 0.263 0.091 -0.178) 0.330 73.293 ( 0.641 0.379 -1.136) 1.358 ======================= Grid point 113 (22/36) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 4.804 3.588 20.988) 21.827 3.081 ( 9.277 5.943 8.099) 13.674 3.187 ( 5.644 1.109 24.150) 24.825 3.386 ( -6.887 -4.406 29.448) 30.562 3.672 ( 6.026 12.826 5.711) 15.279 3.780 ( 9.745 -3.746 7.914) 13.101 4.014 ( -3.651 1.673 14.408) 14.957 4.098 ( -4.695 -4.147 -1.360) 6.411 4.293 ( 6.917 -4.096 2.169) 8.326 4.483 ( -9.917 2.821 13.388) 16.898 4.711 ( 8.664 -2.508 -8.483) 12.383 4.745 ( -1.562 7.742 -2.658) 8.333 4.862 ( -1.823 -4.708 -4.007) 6.446 5.004 ( -5.612 -2.017 -16.558) 17.599 5.467 ( 4.230 3.983 -9.934) 11.508 5.667 ( 4.546 0.962 -10.956) 11.901 6.377 ( 3.800 2.054 -8.830) 9.830 6.518 ( -3.782 -2.893 -2.664) 5.457 6.709 ( -0.478 1.856 -9.135) 9.334 6.751 ( -1.557 -2.094 -8.100) 8.510 6.779 ( -0.614 -0.048 2.741) 2.810 7.225 ( 1.328 -0.325 -9.500) 9.598 7.531 ( 5.549 3.730 -7.258) 9.868 7.811 ( -6.281 -3.541 -3.097) 7.847 8.197 ( 3.076 3.082 1.362) 4.562 8.345 ( 3.226 -0.738 7.912) 8.576 8.428 ( -1.877 0.589 3.442) 3.964 8.786 ( -0.808 -0.196 0.459) 0.950 8.922 ( -0.265 -1.690 2.551) 3.071 9.115 ( 2.958 3.108 7.103) 8.299 9.208 ( -2.118 -2.011 1.891) 3.479 9.306 ( 1.668 2.033 9.553) 9.908 9.361 ( 0.105 -1.740 5.208) 5.492 9.388 ( -2.829 -0.381 9.171) 9.605 9.903 ( -0.276 -0.157 15.404) 15.408 10.039 ( -5.505 -3.347 13.151) 14.644 12.374 ( -0.300 -0.115 -2.687) 2.706 12.430 ( 2.102 0.697 -2.431) 3.288 12.605 ( -2.961 -1.068 -8.689) 9.242 12.686 ( 0.337 0.019 -5.749) 5.759 12.927 ( 4.590 0.337 -8.083) 9.301 12.998 ( -1.475 1.983 -4.687) 5.299 13.462 ( -1.336 -1.172 9.808) 9.968 13.633 ( -1.588 -1.145 3.993) 4.447 13.807 ( 0.861 -1.011 9.218) 9.313 13.874 ( 0.417 0.335 2.151) 2.216 13.948 ( -1.529 0.623 -0.167) 1.660 14.216 ( -5.314 -2.921 4.452) 7.523 14.616 ( -3.218 -0.302 -11.768) 12.203 14.679 ( -1.122 -1.510 -8.228) 8.441 14.749 ( -0.079 -2.375 2.928) 3.771 14.903 ( -0.916 1.976 -4.104) 4.646 15.206 ( -0.053 -2.821 -14.651) 14.920 15.416 ( 1.072 2.859 -8.806) 9.320 15.967 ( 3.007 -0.918 -7.646) 8.267 15.977 ( 1.886 1.606 -8.643) 8.991 16.076 ( -2.284 -2.145 3.818) 4.940 16.111 ( -0.808 2.130 3.408) 4.099 16.539 ( -0.402 0.337 -4.693) 4.723 16.611 ( 2.004 0.844 -5.262) 5.694 16.936 ( -0.006 -1.931 2.307) 3.008 16.998 ( -2.090 1.678 6.744) 7.257 17.171 ( -0.735 -1.845 -1.679) 2.600 17.442 ( 2.024 0.699 -2.859) 3.572 18.039 ( 1.262 2.416 14.759) 15.008 18.336 ( -0.018 -1.114 3.545) 3.715 28.486 ( -0.840 -0.343 1.381) 1.653 28.535 ( 0.356 0.100 0.464) 0.593 28.711 ( 1.433 2.903 0.519) 3.278 28.762 ( -0.722 -3.067 -1.078) 3.330 29.010 ( 0.195 0.224 -0.370) 0.474 29.032 ( -0.188 0.454 -1.502) 1.580 29.065 ( 0.966 0.360 -0.084) 1.035 29.212 ( 2.149 -0.755 -1.262) 2.604 29.378 ( 1.469 4.294 -2.846) 5.356 29.437 ( -1.378 0.012 0.338) 1.419 29.487 ( 2.088 -1.324 -2.838) 3.763 29.500 ( 0.305 -0.434 3.100) 3.145 29.531 ( -1.131 0.488 -0.435) 1.306 29.600 ( 0.362 0.085 -0.106) 0.387 29.817 ( -0.754 0.597 1.061) 1.432 29.820 ( 0.171 -0.991 1.055) 1.458 31.298 ( -0.028 0.166 3.029) 3.033 31.420 ( -2.925 -1.914 -0.205) 3.502 32.539 ( 0.246 0.293 -0.191) 0.428 32.639 ( 0.358 0.315 -3.013) 3.050 32.747 ( 4.612 2.581 0.142) 5.287 32.852 ( -2.245 -1.420 3.135) 4.109 33.695 ( 9.178 5.295 -21.918) 24.346 34.040 ( -1.040 -0.070 7.973) 8.041 34.097 ( 1.631 -0.422 3.173) 3.593 34.170 ( -3.448 -1.243 -8.961) 9.681 34.261 ( 0.260 0.235 0.802) 0.875 34.470 ( -3.291 -1.902 -20.735) 21.081 36.860 ( -5.298 -3.062 24.048) 24.815 36.993 ( -3.090 -1.799 17.727) 18.084 73.008 ( -0.013 -0.008 0.694) 0.695 73.066 ( 0.019 0.011 -0.987) 0.987 73.257 ( 0.107 0.042 -0.059) 0.129 73.262 ( -0.055 0.011 -0.109) 0.123 73.274 ( 0.118 0.040 -0.160) 0.203 73.302 ( 0.146 0.088 -1.004) 1.018 ======================= Grid point 118 (23/36) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 10.748 16.398 26.874) 33.266 2.353 ( 14.226 26.628 23.593) 38.315 3.221 ( -4.565 1.690 4.816) 6.848 3.371 ( 9.910 -3.286 19.587) 22.196 3.510 ( 0.823 7.318 20.641) 21.915 3.617 ( -4.304 0.274 19.391) 19.865 3.959 ( 7.254 2.894 4.961) 9.253 4.063 ( -0.381 7.765 20.765) 22.173 4.375 ( 2.283 -3.311 -6.687) 7.803 4.527 ( -10.082 -3.336 -6.386) 12.392 4.655 ( 0.064 -1.719 3.485) 3.887 4.812 ( 6.939 0.503 -11.915) 13.798 4.952 ( -1.847 0.631 -4.398) 4.812 5.136 ( -2.500 -2.321 -14.877) 15.263 5.183 ( 6.017 8.124 -4.151) 10.929 5.455 ( 4.066 8.321 -11.400) 14.688 6.293 ( 0.497 0.944 -8.906) 8.969 6.630 ( -3.109 -3.552 -4.102) 6.254 6.736 ( 0.961 -0.931 5.451) 5.612 6.797 ( -0.840 -0.698 -3.714) 3.872 6.831 ( -0.306 -1.447 -13.518) 13.599 7.171 ( -0.664 1.328 -9.291) 9.409 7.320 ( 4.034 5.565 -9.765) 11.942 7.948 ( 6.024 10.142 -4.783) 12.728 8.083 ( -6.289 -11.186 -9.273) 15.833 8.345 ( -1.908 -1.531 9.629) 9.935 8.475 ( 0.400 -1.069 6.323) 6.425 8.801 ( 4.747 3.026 2.812) 6.293 8.866 ( -2.383 3.383 0.176) 4.142 9.062 ( 2.261 1.874 4.339) 5.239 9.213 ( -0.103 0.580 5.668) 5.698 9.242 ( 1.119 1.249 7.092) 7.287 9.403 ( -0.831 0.166 6.304) 6.361 9.423 ( 0.554 -0.662 6.840) 6.894 10.040 ( -5.974 -10.385 20.225) 23.507 10.299 ( -5.694 -9.757 14.583) 18.447 12.384 ( -0.368 -0.191 4.387) 4.407 12.400 ( -0.566 -1.003 -12.466) 12.520 12.612 ( 2.484 4.462 -2.338) 5.617 12.741 ( 1.819 -0.887 -15.473) 15.605 12.778 ( -1.917 1.283 -5.949) 6.381 12.930 ( 3.570 4.791 -5.180) 7.908 13.539 ( -1.639 -1.815 13.257) 13.481 13.645 ( 1.827 0.947 12.225) 12.397 13.844 ( -4.019 -4.921 3.466) 7.238 13.934 ( -0.960 -0.483 -1.077) 1.521 14.113 ( -4.202 -8.566 4.142) 10.401 14.375 ( -3.338 -6.365 0.023) 7.187 14.649 ( -1.434 -2.723 -0.101) 3.079 14.782 ( -2.065 -4.914 -6.252) 8.216 14.867 ( -1.068 1.079 -2.012) 2.521 14.920 ( 2.708 1.821 -6.549) 7.317 15.222 ( -6.731 -6.119 -4.016) 9.944 15.413 ( -0.208 -4.992 -9.407) 10.652 15.871 ( 1.661 4.404 -9.799) 10.871 15.913 ( 1.252 3.466 -10.733) 11.348 15.986 ( 4.343 5.487 0.653) 7.028 16.234 ( -3.901 -6.862 4.082) 8.887 16.437 ( 3.711 6.370 -3.792) 8.291 16.729 ( -6.383 -8.426 -5.193) 11.777 16.916 ( 3.634 -0.370 10.107) 10.747 17.056 ( -2.550 -2.506 2.415) 4.314 17.246 ( -2.544 -1.943 -1.440) 3.510 17.371 ( 2.018 4.694 -1.987) 5.482 17.921 ( 4.717 5.274 9.631) 11.951 18.301 ( 0.532 2.372 0.174) 2.437 28.507 ( 1.528 0.732 1.181) 2.066 28.544 ( -1.026 3.455 2.327) 4.290 28.638 ( 1.134 -4.659 -0.889) 4.877 28.823 ( -3.463 0.466 -3.490) 4.939 28.975 ( 1.392 -1.222 -1.528) 2.400 29.011 ( 0.233 0.761 -1.099) 1.357 29.072 ( 2.583 0.724 -0.311) 2.700 29.133 ( -3.384 5.719 -2.632) 7.148 29.242 ( 7.902 1.953 -2.777) 8.600 29.347 ( 2.026 7.708 -5.795) 9.854 29.489 ( -0.272 -1.154 1.602) 1.993 29.498 ( -0.217 -0.060 2.494) 2.504 29.557 ( 1.016 0.629 0.040) 1.196 29.562 ( 0.104 1.443 0.547) 1.547 29.823 ( -0.013 -0.173 0.069) 0.187 29.838 ( -0.132 -0.040 0.240) 0.276 31.325 ( -1.153 -2.091 4.727) 5.296 31.566 ( -3.384 -5.713 -1.205) 6.748 32.554 ( 3.601 1.656 -0.973) 4.081 32.558 ( -0.168 3.504 0.437) 3.535 32.626 ( 1.044 2.455 -3.070) 4.067 32.828 ( 2.850 5.046 -4.772) 7.507 33.316 ( 6.224 10.773 -4.609) 13.268 34.065 ( -0.894 -1.832 6.568) 6.877 34.109 ( -0.035 0.490 5.151) 5.174 34.193 ( -0.478 -0.987 -0.496) 1.203 34.251 ( 1.192 1.965 0.691) 2.400 34.628 ( -3.191 -5.551 -31.563) 32.206 37.140 ( -3.845 -6.682 18.850) 20.366 37.285 ( -12.421 -21.471 21.843) 33.052 73.009 ( -0.022 -0.038 0.706) 0.707 73.065 ( 0.007 0.012 -0.919) 0.919 73.253 ( 0.052 0.102 0.001) 0.115 73.262 ( 0.059 0.005 -0.201) 0.210 73.269 ( 0.136 0.338 -0.235) 0.433 73.288 ( 0.451 0.763 -1.122) 1.430 ======================= Grid point 119 (24/36) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 2.839 20.655 20.494) 29.236 2.854 ( 19.376 9.549 19.442) 29.062 3.180 ( -2.184 2.875 9.983) 10.616 3.457 ( -3.608 -4.788 22.337) 23.128 3.534 ( 8.744 -2.990 23.221) 24.993 3.703 ( 3.113 9.756 7.696) 12.810 4.046 ( -0.737 -3.413 10.832) 11.381 4.107 ( 4.413 0.918 2.527) 5.168 4.241 ( -10.449 -4.448 -5.554) 12.641 4.532 ( 9.026 3.951 5.328) 11.201 4.631 ( -1.455 -1.494 6.764) 7.078 4.883 ( -2.924 1.221 -2.614) 4.108 4.925 ( -4.142 8.003 -13.361) 16.116 5.060 ( -2.181 -2.980 -15.924) 16.346 5.404 ( 8.592 5.376 -7.241) 12.456 5.579 ( 3.205 2.098 -9.805) 10.527 6.340 ( 2.682 2.674 -8.878) 9.652 6.537 ( -2.642 -3.527 -3.699) 5.753 6.741 ( -1.137 0.104 -5.960) 6.068 6.782 ( -1.832 -0.360 -0.574) 1.954 6.791 ( -0.558 -0.537 -6.565) 6.610 7.181 ( 1.337 -0.005 -9.120) 9.217 7.457 ( 5.524 3.440 -8.273) 10.525 7.854 ( -6.021 -9.070 -3.830) 11.541 8.182 ( 6.678 8.751 -5.128) 12.144 8.312 ( -0.888 0.427 15.452) 15.483 8.473 ( -0.676 0.579 -0.735) 1.154 8.837 ( -2.296 1.588 -0.878) 2.926 8.915 ( 1.783 3.968 4.360) 6.159 9.098 ( 1.192 1.162 8.196) 8.364 9.205 ( 0.022 -2.753 1.415) 3.096 9.264 ( 1.432 -0.910 10.103) 10.245 9.367 ( -2.172 -1.919 8.078) 8.583 9.422 ( -0.534 0.054 5.118) 5.147 9.889 ( -1.440 -4.255 17.415) 17.985 10.087 ( -6.161 -7.994 12.784) 16.288 12.373 ( -0.244 -0.976 5.325) 5.419 12.403 ( 1.206 1.248 -10.554) 10.696 12.635 ( -1.322 -1.793 -5.585) 6.013 12.731 ( -3.377 2.945 -6.941) 8.261 12.830 ( 5.649 0.462 -10.304) 11.760 13.022 ( 1.816 1.940 -5.537) 6.142 13.491 ( -2.311 -0.479 10.772) 11.028 13.691 ( -4.542 0.578 7.942) 9.167 13.726 ( 3.795 -1.914 6.351) 7.642 13.900 ( -1.663 -0.079 -1.653) 2.346 14.000 ( -2.627 -1.782 4.281) 5.330 14.258 ( -3.861 -5.155 2.491) 6.906 14.608 ( 2.190 -5.742 -1.005) 6.227 14.686 ( -2.198 -4.274 -6.172) 7.823 14.750 ( -9.106 -0.529 -8.876) 12.727 14.949 ( 1.909 -4.770 -3.644) 6.299 15.139 ( 0.744 2.114 -12.382) 12.583 15.423 ( 1.580 -0.029 -10.420) 10.539 15.931 ( 1.222 2.566 -6.397) 7.000 15.967 ( 0.911 2.870 -7.306) 7.902 16.067 ( 0.231 -2.612 2.600) 3.693 16.143 ( 0.071 0.207 1.921) 1.934 16.572 ( -0.105 0.469 -6.364) 6.382 16.597 ( 0.313 3.100 -5.746) 6.536 16.920 ( -0.872 -1.645 7.095) 7.335 17.043 ( 0.795 1.117 6.061) 6.215 17.154 ( -2.718 -4.033 -2.848) 5.636 17.484 ( 1.489 9.229 -1.224) 9.428 18.044 ( 2.772 3.178 11.230) 11.996 18.274 ( -0.192 -5.683 4.224) 7.083 28.521 ( -1.243 0.673 1.084) 1.781 28.551 ( -0.907 3.269 1.244) 3.613 28.660 ( 4.141 -2.685 0.334) 4.947 28.771 ( -2.391 0.378 -1.309) 2.752 28.996 ( 2.261 -1.374 -2.427) 3.591 29.010 ( -0.807 0.049 -1.242) 1.482 29.102 ( -0.969 2.391 1.430) 2.949 29.165 ( 2.231 2.262 -0.675) 3.248 29.383 ( 5.819 -0.382 -2.612) 6.390 29.414 ( -0.263 3.667 -3.769) 5.265 29.458 ( -1.213 -3.174 0.721) 3.474 29.498 ( 0.010 0.632 1.745) 1.856 29.563 ( -1.012 1.066 0.147) 1.477 29.586 ( 1.180 0.091 0.089) 1.187 29.805 ( -0.413 -1.406 1.117) 1.843 29.840 ( -0.348 0.723 0.329) 0.867 31.295 ( -0.100 -0.869 3.328) 3.441 31.443 ( -3.478 -4.672 -0.440) 5.841 32.582 ( -1.558 4.409 0.072) 4.677 32.657 ( 0.786 2.001 -2.742) 3.484 32.672 ( 5.154 2.186 -0.167) 5.601 32.861 ( -0.768 -1.375 1.935) 2.495 33.604 ( 9.883 11.802 -20.103) 25.320 34.036 ( -0.207 -1.716 8.192) 8.373 34.107 ( -1.553 1.027 2.583) 3.184 34.172 ( 0.273 -2.285 -3.476) 4.169 34.283 ( -0.208 1.964 0.014) 1.976 34.491 ( -4.038 -6.351 -25.109) 26.212 36.935 ( -7.947 -7.345 23.865) 26.204 37.006 ( -3.064 -6.240 18.264) 19.542 73.009 ( -0.019 -0.009 0.693) 0.693 73.066 ( 0.021 0.034 -0.977) 0.978 73.256 ( 0.104 0.093 -0.007) 0.139 73.263 ( -0.014 -0.026 -0.105) 0.109 73.275 ( 0.075 0.404 -0.263) 0.488 73.298 ( 0.259 0.035 -1.010) 1.043 ======================= Grid point 120 (25/36) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -10.489 16.278 18.106) 26.511 3.118 ( -0.368 -1.288 4.128) 4.340 3.273 ( 6.146 -0.014 20.589) 21.487 3.307 ( -2.887 2.120 35.920) 36.098 3.614 ( -2.359 -10.686 7.316) 13.164 3.747 ( 9.138 -5.580 12.921) 16.781 4.027 ( -1.224 0.397 7.017) 7.134 4.106 ( -2.305 3.555 -5.551) 6.983 4.207 ( 7.620 -2.792 0.812) 8.156 4.537 ( -7.668 2.436 15.189) 17.188 4.693 ( 1.150 -1.475 9.332) 9.517 4.839 ( -0.665 3.564 -7.073) 7.948 4.953 ( -1.654 7.337 -15.716) 17.424 4.997 ( -5.176 4.647 -13.788) 15.444 5.491 ( -2.052 -1.643 -8.717) 9.104 5.649 ( 4.384 -2.577 -9.476) 10.754 6.415 ( -0.265 0.571 -9.623) 9.644 6.474 ( 1.053 -0.593 -3.713) 3.904 6.706 ( -1.120 -0.278 -11.852) 11.908 6.756 ( -0.338 1.126 -5.002) 5.138 6.789 ( -0.668 0.561 4.200) 4.289 7.212 ( 1.766 -0.709 -9.369) 9.560 7.551 ( 0.156 -1.619 -7.270) 7.450 7.717 ( 2.488 -4.225 -4.224) 6.472 8.274 ( -4.278 3.400 6.950) 8.841 8.347 ( 2.076 1.100 7.764) 8.111 8.460 ( -1.682 1.575 -2.742) 3.582 8.821 ( -2.139 3.385 -0.189) 4.009 8.956 ( -0.638 4.720 3.628) 5.987 9.124 ( -1.812 -3.521 5.609) 6.866 9.174 ( 2.680 0.100 3.451) 4.370 9.292 ( -1.295 -4.140 10.573) 11.429 9.309 ( 4.212 -1.379 10.638) 11.524 9.410 ( -1.443 1.691 4.349) 4.884 9.877 ( 1.204 -2.060 14.248) 14.447 9.967 ( 1.970 -3.037 13.067) 13.559 12.364 ( 0.503 -0.860 3.061) 3.219 12.445 ( 0.057 0.911 -6.620) 6.682 12.580 ( 0.003 -1.335 -8.699) 8.801 12.722 ( -1.335 2.729 -4.274) 5.244 12.910 ( 1.815 -0.776 -8.016) 8.255 13.023 ( -1.856 -0.303 -7.725) 7.950 13.463 ( -0.377 1.118 10.264) 10.332 13.653 ( -0.588 3.220 4.739) 5.759 13.767 ( 1.263 -2.490 6.977) 7.515 13.911 ( 0.555 1.406 -1.598) 2.200 13.960 ( -2.662 1.054 5.919) 6.575 14.156 ( 0.904 -2.235 3.376) 4.149 14.599 ( 1.213 -4.702 -4.318) 6.498 14.632 ( 1.843 -2.198 -6.960) 7.528 14.672 ( 1.218 1.138 -8.335) 8.500 14.928 ( 1.199 -4.418 -4.406) 6.354 15.184 ( -0.354 3.805 -15.380) 15.848 15.427 ( -0.424 -1.889 -9.765) 9.955 15.974 ( 0.879 1.112 1.174) 1.841 15.996 ( -0.111 0.056 -12.614) 12.615 16.056 ( 2.108 0.918 3.324) 4.042 16.115 ( -2.509 -2.409 -0.960) 3.608 16.568 ( -1.890 1.664 -4.445) 5.109 16.630 ( 0.123 1.173 -4.392) 4.548 16.939 ( 1.468 2.866 5.043) 5.983 16.998 ( -3.593 -1.375 4.087) 5.613 17.132 ( 2.719 -2.085 0.070) 3.427 17.570 ( -4.727 10.055 -2.763) 11.449 18.049 ( -2.319 -1.444 13.818) 14.085 18.256 ( 5.587 -5.939 4.767) 9.445 28.509 ( -1.392 2.240 1.414) 2.992 28.560 ( -1.308 2.008 0.781) 2.520 28.688 ( 0.888 -3.148 0.650) 3.335 28.760 ( 1.201 0.913 -1.534) 2.151 28.991 ( -0.259 -1.322 -0.662) 1.501 29.022 ( 1.590 -0.858 -2.500) 3.085 29.098 ( -1.863 1.926 1.371) 3.011 29.237 ( 2.013 2.807 -0.101) 3.456 29.363 ( -2.401 -6.360 -1.570) 6.977 29.416 ( 0.036 0.629 0.597) 0.868 29.476 ( 2.396 -0.316 0.653) 2.504 29.510 ( 0.383 0.546 -2.473) 2.561 29.547 ( -1.625 1.131 0.297) 2.002 29.600 ( 0.264 -0.208 -0.053) 0.341 29.793 ( 0.564 -0.994 1.709) 2.057 29.841 ( -0.475 0.957 0.550) 1.202 31.295 ( -0.118 -0.312 2.471) 2.494 31.378 ( 1.368 -1.775 0.174) 2.248 32.590 ( -2.570 4.162 0.107) 4.893 32.670 ( -1.337 2.146 -2.951) 3.886 32.774 ( 0.434 -1.116 -1.187) 1.686 32.810 ( 1.267 -1.473 4.959) 5.326 33.798 ( -2.384 4.094 -22.710) 23.199 34.019 ( 0.174 -1.259 8.427) 8.523 34.094 ( 3.156 -2.007 -10.572) 11.214 34.154 ( -2.478 2.039 0.452) 3.241 34.283 ( -0.960 1.356 -0.973) 1.925 34.410 ( 2.179 -3.662 -15.841) 16.404 36.829 ( -0.080 0.147 23.001) 23.002 36.941 ( 1.677 -2.879 18.079) 18.384 73.008 ( -0.007 0.011 0.689) 0.689 73.066 ( -0.010 0.017 -0.998) 0.998 73.258 ( 0.005 0.028 -0.036) 0.046 73.262 ( -0.024 -0.028 -0.031) 0.048 73.278 ( -0.177 0.349 -0.303) 0.495 73.300 ( 0.148 -0.268 -0.890) 0.941 ======================= Grid point 122 (26/36) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -19.354 8.348 20.520) 29.416 2.866 ( -16.924 -11.386 22.010) 30.009 3.265 ( -1.055 3.976 -1.043) 4.244 3.371 ( -3.322 -7.127 24.639) 25.864 3.477 ( 3.377 2.036 25.297) 25.603 3.792 ( -6.391 -3.961 7.345) 10.511 3.994 ( -0.763 1.305 14.042) 14.123 4.112 ( 2.681 -1.796 1.622) 3.612 4.373 ( 5.532 0.004 -9.148) 10.690 4.428 ( -1.149 -0.131 12.022) 12.077 4.635 ( -1.059 -1.817 9.576) 9.804 4.839 ( -6.243 7.260 -12.284) 15.575 4.976 ( -2.791 3.471 -6.950) 8.255 5.046 ( 5.289 1.536 -16.606) 17.496 5.366 ( -7.429 -3.420 -6.632) 10.529 5.616 ( -4.659 -3.358 -10.497) 11.966 6.342 ( -3.682 -1.102 -8.899) 9.694 6.552 ( 4.854 -0.373 -4.407) 6.566 6.717 ( 0.046 2.938 -1.819) 3.456 6.778 ( -0.168 0.657 -0.406) 0.791 6.791 ( 2.119 0.407 -9.579) 9.819 7.209 ( -0.501 -2.181 -9.792) 10.044 7.444 ( -5.842 -2.553 -7.854) 10.116 7.852 ( 10.798 0.775 -4.104) 11.577 8.163 ( -9.659 -0.170 -1.775) 9.822 8.345 ( -0.583 -1.210 10.598) 10.683 8.452 ( -0.831 2.206 1.952) 3.061 8.820 ( -1.700 2.582 -0.840) 3.204 8.981 ( -4.072 -1.292 3.471) 5.505 9.050 ( 0.432 1.253 5.639) 5.793 9.219 ( 1.473 -2.322 4.079) 4.919 9.252 ( 0.492 -0.530 9.927) 9.953 9.382 ( 3.585 -0.090 8.804) 9.507 9.408 ( -0.752 1.336 4.586) 4.836 9.890 ( 4.348 -0.883 17.306) 17.866 10.089 ( 9.955 1.189 12.774) 16.238 12.372 ( 0.868 -0.182 0.666) 1.109 12.411 ( -1.665 -0.916 -5.782) 6.086 12.626 ( 2.636 0.852 -6.671) 7.223 12.729 ( -1.828 3.745 -7.032) 8.174 12.852 ( -2.628 -5.569 -9.030) 10.930 12.996 ( -2.363 1.237 -5.435) 6.054 13.498 ( 1.973 1.403 11.689) 11.937 13.661 ( -2.000 1.525 4.536) 5.186 13.781 ( 3.281 -3.231 8.375) 9.557 13.926 ( 0.624 -0.403 -2.512) 2.619 13.948 ( 2.797 4.730 4.788) 7.289 14.258 ( 6.737 0.883 3.025) 7.438 14.593 ( 3.382 -2.775 -1.224) 4.543 14.677 ( 4.283 -0.035 -9.203) 10.151 14.804 ( 7.257 6.129 -5.974) 11.221 14.899 ( 0.114 -3.300 -2.319) 4.035 15.192 ( 0.623 -3.035 -17.500) 17.772 15.385 ( -2.240 0.990 -5.867) 6.358 15.945 ( -2.436 -1.122 -8.657) 9.063 15.998 ( -3.938 0.522 -7.726) 8.688 16.050 ( 0.251 -1.966 2.875) 3.492 16.121 ( 2.597 1.589 3.751) 4.831 16.564 ( 0.483 1.165 -6.001) 6.132 16.601 ( -3.574 0.694 -5.899) 6.932 16.947 ( -0.831 -2.365 9.907) 10.219 16.992 ( 1.531 3.132 2.265) 4.158 17.182 ( 4.489 -1.061 -1.793) 4.949 17.502 ( -9.031 2.916 -2.720) 9.872 17.998 ( -2.916 0.513 12.976) 13.309 18.303 ( 3.960 -3.489 3.773) 6.488 28.515 ( -0.713 1.546 1.270) 2.124 28.563 ( -0.248 3.202 0.718) 3.291 28.632 ( -1.933 -4.328 1.544) 4.985 28.808 ( 2.270 0.244 -3.239) 3.963 28.973 ( -0.169 -1.250 -0.325) 1.303 29.027 ( -0.322 -0.442 -1.562) 1.655 29.084 ( -1.590 1.681 0.006) 2.314 29.247 ( -2.263 -6.359 -0.605) 6.776 29.271 ( -3.097 4.289 -3.067) 6.115 29.440 ( 0.657 0.249 1.497) 1.654 29.473 ( -0.820 -2.159 -3.039) 3.817 29.500 ( -0.399 0.107 1.692) 1.742 29.554 ( -0.152 1.610 -0.228) 1.633 29.592 ( -0.567 -0.812 0.024) 0.991 29.805 ( 1.338 -0.268 1.161) 1.792 29.841 ( -0.383 0.531 0.320) 0.729 31.292 ( 0.906 -0.192 3.462) 3.583 31.446 ( 5.685 0.478 -0.524) 5.729 32.578 ( -3.148 3.627 -0.035) 4.803 32.646 ( -3.034 -0.532 -1.596) 3.469 32.684 ( -3.386 -2.442 -1.022) 4.298 32.863 ( 1.518 -0.122 1.785) 2.347 33.604 ( -15.153 -2.666 -20.063) 25.283 34.032 ( 1.658 -0.298 8.056) 8.230 34.126 ( -2.099 1.440 4.199) 4.910 34.158 ( 3.723 -1.445 -4.749) 6.205 34.281 ( -1.529 1.265 -0.557) 2.062 34.491 ( 7.468 0.325 -24.815) 25.916 36.935 ( 10.292 3.195 23.805) 26.130 37.007 ( 6.977 -0.470 18.305) 19.595 73.008 ( 0.017 0.012 0.693) 0.693 73.066 ( -0.040 -0.001 -0.977) 0.978 73.256 ( -0.135 -0.059 -0.005) 0.148 73.262 ( 0.014 0.039 -0.101) 0.110 73.276 ( -0.368 0.109 -0.267) 0.468 73.298 ( -0.160 -0.204 -1.011) 1.044 ======================= Grid point 127 (27/36) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( 9.056 13.968 15.422) 22.692 3.018 ( 4.789 8.196 15.650) 18.304 3.228 ( -4.685 -3.782 8.625) 10.518 3.411 ( -3.748 5.513 22.856) 23.808 3.463 ( 8.750 -4.225 27.259) 28.939 3.657 ( -9.124 -11.431 9.955) 17.693 4.036 ( 0.918 3.021 3.897) 5.015 4.102 ( 0.424 -1.839 -3.396) 3.885 4.192 ( -2.651 -0.516 -2.443) 3.642 4.612 ( 5.563 1.765 7.293) 9.341 4.645 ( -0.962 2.934 15.739) 16.039 4.891 ( -0.610 -0.121 -3.402) 3.459 4.993 ( -0.530 -1.224 -18.351) 18.399 5.137 ( 3.610 7.139 -14.971) 16.974 5.473 ( 4.627 2.347 -5.459) 7.531 5.580 ( -4.137 -2.309 -7.577) 8.936 6.408 ( 1.817 3.171 -8.861) 9.585 6.473 ( -1.810 -2.614 -6.387) 7.135 6.729 ( 0.045 0.033 -10.835) 10.835 6.766 ( -0.240 -1.661 -9.184) 9.337 6.789 ( 0.118 0.413 9.119) 9.129 7.195 ( -0.393 0.590 -8.674) 8.703 7.525 ( 2.640 3.763 -7.375) 8.691 7.669 ( -4.435 -7.540 -5.959) 10.585 8.316 ( 2.091 1.758 17.179) 17.395 8.367 ( 2.217 5.630 -1.584) 6.255 8.473 ( -0.618 -1.264 -5.123) 5.312 8.880 ( 1.423 2.038 -1.205) 2.762 9.023 ( -1.032 5.237 3.282) 6.266 9.094 ( 4.969 -3.284 3.005) 6.671 9.150 ( -3.634 0.170 5.294) 6.424 9.233 ( 0.446 -1.028 14.630) 14.672 9.289 ( -3.176 -4.577 11.965) 13.198 9.433 ( 0.480 0.526 2.471) 2.572 9.846 ( 0.262 0.521 14.525) 14.536 9.932 ( -3.528 -5.963 12.568) 14.352 12.351 ( -0.503 -0.829 6.887) 6.955 12.457 ( 1.813 3.603 -9.439) 10.265 12.564 ( -2.079 -4.222 -8.160) 9.420 12.757 ( -0.194 -0.140 -1.127) 1.152 12.904 ( 2.522 5.344 -12.113) 13.478 13.014 ( -0.534 -2.393 -8.871) 9.203 13.483 ( -0.202 -0.333 11.818) 11.825 13.706 ( -2.246 2.107 6.686) 7.362 13.725 ( 2.316 -1.114 6.255) 6.762 13.909 ( -0.517 -0.049 -3.605) 3.643 13.994 ( 2.548 3.183 6.089) 7.328 14.137 ( -3.307 -6.198 3.384) 7.797 14.511 ( -1.688 -2.632 -2.223) 3.836 14.639 ( 0.659 -0.185 -7.530) 7.561 14.704 ( -3.766 -4.149 -1.303) 5.752 14.827 ( -0.698 -2.302 -19.212) 19.362 15.263 ( 2.561 5.684 -11.050) 12.688 15.386 ( -0.803 -2.734 -10.168) 10.560 15.980 ( 1.103 2.215 -4.908) 5.496 16.016 ( 0.177 -1.529 -2.183) 2.670 16.032 ( -1.905 2.070 1.305) 3.101 16.101 ( 0.377 -3.152 -3.315) 4.590 16.593 ( 1.767 2.214 -5.015) 5.760 16.642 ( -0.546 -0.133 -4.447) 4.482 16.962 ( 0.675 4.553 5.661) 7.296 17.033 ( 3.500 -2.265 7.594) 8.663 17.075 ( -4.499 -2.762 -1.253) 5.426 17.715 ( 4.787 10.239 -3.422) 11.809 18.056 ( 4.299 -1.956 10.737) 11.729 18.132 ( -7.680 -5.710 7.979) 12.460 28.545 ( 0.563 1.172 1.640) 2.093 28.613 ( 2.168 -0.504 1.557) 2.716 28.623 ( -0.914 2.027 0.636) 2.313 28.760 ( -1.329 -1.401 -2.963) 3.536 28.981 ( 0.943 0.069 -1.389) 1.680 29.003 ( -1.388 -0.758 -1.687) 2.313 29.134 ( 1.425 1.191 2.440) 3.066 29.239 ( -1.166 3.897 0.299) 4.078 29.317 ( 0.967 -4.929 -0.643) 5.064 29.428 ( 0.872 0.582 1.074) 1.501 29.455 ( -1.279 0.238 0.327) 1.341 29.508 ( -0.097 -0.002 -3.991) 3.993 29.574 ( 0.682 0.392 0.243) 0.824 29.590 ( -0.219 0.088 0.175) 0.294 29.782 ( -0.398 -0.676 1.976) 2.126 29.851 ( 0.143 0.287 0.254) 0.410 31.294 ( 0.752 0.984 2.060) 2.404 31.354 ( -2.157 -3.383 0.466) 4.039 32.688 ( 4.436 0.919 -1.029) 4.645 32.691 ( -1.520 5.089 -0.341) 5.322 32.709 ( 1.509 1.276 -0.360) 2.008 32.803 ( -2.519 -4.030 3.027) 5.635 33.846 ( 5.878 10.147 -22.517) 25.388 34.008 ( -0.117 -0.855 8.975) 9.016 34.053 ( -3.788 -5.381 -12.371) 14.012 34.197 ( 2.481 3.955 -0.441) 4.690 34.312 ( 0.596 0.407 -0.781) 1.064 34.346 ( -3.983 -6.416 -14.658) 16.489 36.846 ( -0.680 -1.177 21.820) 21.862 36.896 ( -2.208 -3.810 18.902) 19.408 73.008 ( 0.001 0.001 0.684) 0.684 73.067 ( 0.011 0.020 -1.003) 1.003 73.258 ( 0.064 0.130 0.013) 0.145 73.261 ( -0.039 -0.098 -0.008) 0.106 73.284 ( 0.229 0.420 -0.466) 0.668 73.295 ( -0.155 -0.282 -0.767) 0.832 ======================= Grid point 165 (28/36) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -0.000 0.000 35.675) 35.675 2.219 ( 0.000 -0.000 35.675) 35.675 2.864 ( -0.000 -0.000 -27.342) 27.342 2.864 ( 0.000 0.000 -27.342) 27.342 3.997 ( -0.000 0.000 8.207) 8.207 3.997 ( -0.000 0.000 8.207) 8.207 4.164 ( 0.000 0.000 -10.477) 10.477 4.164 ( 0.000 0.000 -10.477) 10.477 4.301 ( 0.000 0.000 21.143) 21.143 4.661 ( 0.000 0.000 -14.360) 14.360 4.834 ( 0.000 -0.000 64.999) 64.999 4.890 ( 0.000 0.000 -1.096) 1.096 4.890 ( -0.000 -0.000 -1.096) 1.096 4.948 ( 0.000 0.000 -7.636) 7.636 4.948 ( 0.000 0.000 -7.636) 7.636 5.300 ( 0.000 0.000 29.975) 29.975 5.946 ( 0.000 -0.000 -25.427) 25.427 6.027 ( -0.000 0.000 -45.617) 45.617 6.902 ( 0.000 0.000 9.755) 9.755 6.918 ( 0.000 -0.000 4.833) 4.833 6.918 ( 0.000 0.000 4.833) 4.833 7.011 ( -0.000 0.000 -5.157) 5.157 7.011 ( 0.000 -0.000 -5.157) 5.157 7.218 ( 0.000 0.000 -21.107) 21.107 8.453 ( 0.000 0.000 1.716) 1.716 8.510 ( 0.000 0.000 -3.841) 3.841 8.692 ( 0.000 -0.000 8.215) 8.215 8.692 ( -0.000 0.000 8.215) 8.215 8.807 ( -0.000 0.000 -3.483) 3.483 8.807 ( 0.000 0.000 -3.483) 3.483 9.386 ( -0.000 0.000 7.820) 7.820 9.386 ( 0.000 0.000 7.820) 7.820 9.477 ( 0.000 -0.000 -0.633) 0.633 9.477 ( -0.000 0.000 -0.633) 0.633 10.693 ( -0.000 -0.000 10.446) 10.446 10.788 ( 0.000 0.000 3.208) 3.208 12.257 ( 0.000 0.000 -0.564) 0.564 12.424 ( 0.000 -0.000 -14.851) 14.851 12.506 ( 0.000 -0.000 7.119) 7.119 12.506 ( 0.000 0.000 7.119) 7.119 12.648 ( 0.000 0.000 -6.667) 6.667 12.648 ( 0.000 0.000 -6.667) 6.667 13.895 ( -0.000 -0.000 10.683) 10.683 13.895 ( 0.000 0.000 10.683) 10.683 13.977 ( 0.000 0.000 1.232) 1.232 13.977 ( 0.000 0.000 1.232) 1.232 14.595 ( -0.000 0.000 -2.763) 2.763 14.595 ( -0.000 -0.000 -2.763) 2.763 14.617 ( -0.000 0.000 6.043) 6.043 14.654 ( -0.000 -0.000 -7.967) 7.967 14.654 ( 0.000 0.000 -7.967) 7.967 14.703 ( 0.000 0.000 -2.695) 2.695 15.603 ( 0.000 0.000 11.206) 11.206 15.612 ( 0.000 0.000 -2.944) 2.944 15.612 ( 0.000 0.000 -2.944) 2.944 15.644 ( 0.000 0.000 -5.763) 5.763 15.644 ( 0.000 0.000 -5.763) 5.763 15.820 ( 0.000 0.000 -9.947) 9.947 17.044 ( 0.000 0.000 7.896) 7.896 17.044 ( -0.000 0.000 7.896) 7.896 17.175 ( 0.000 -0.000 -5.116) 5.116 17.175 ( 0.000 -0.000 -5.116) 5.116 17.190 ( -0.000 0.000 1.967) 1.967 17.191 ( 0.000 0.000 1.673) 1.673 17.777 ( 0.000 0.000 3.973) 3.973 17.887 ( 0.000 0.000 -6.618) 6.618 28.539 ( 0.000 -0.000 4.681) 4.681 28.539 ( 0.000 0.000 4.681) 4.681 28.659 ( 0.000 0.000 -7.080) 7.080 28.659 ( 0.000 -0.000 -7.080) 7.080 28.983 ( 0.000 0.000 0.218) 0.218 28.983 ( 0.000 0.000 0.218) 0.218 28.994 ( 0.000 0.000 -0.754) 0.754 28.994 ( -0.000 0.000 -0.754) 0.754 29.074 ( 0.000 -0.000 1.293) 1.293 29.096 ( 0.000 0.000 -0.807) 0.807 29.537 ( 0.000 0.000 0.614) 0.614 29.537 ( 0.000 0.000 0.614) 0.614 29.538 ( -0.000 0.000 0.412) 0.412 29.538 ( 0.000 0.000 0.412) 0.412 29.822 ( 0.000 0.000 1.057) 1.057 29.840 ( 0.000 0.000 -0.672) 0.672 31.516 ( 0.000 0.000 6.794) 6.794 31.642 ( 0.000 0.000 -5.290) 5.290 32.496 ( 0.000 0.000 0.159) 0.159 32.496 ( 0.000 0.000 0.159) 0.159 32.513 ( -0.000 0.000 -1.552) 1.552 32.513 ( 0.000 0.000 -1.552) 1.552 33.524 ( -0.000 0.000 23.633) 23.633 34.080 ( -0.000 0.000 -31.244) 31.244 34.191 ( -0.000 0.000 2.485) 2.485 34.191 ( 0.000 0.000 2.485) 2.485 34.214 ( 0.000 -0.000 0.171) 0.171 34.214 ( 0.000 0.000 0.171) 0.171 37.678 ( 0.000 0.000 15.592) 15.592 37.937 ( 0.000 0.000 -10.348) 10.348 73.028 ( -0.000 0.000 0.958) 0.958 73.048 ( 0.000 0.000 -1.010) 1.010 73.252 ( 0.000 0.000 0.116) 0.116 73.252 ( -0.000 0.000 0.116) 0.116 73.256 ( -0.000 0.000 -0.248) 0.248 73.256 ( 0.000 0.000 -0.248) 0.248 ======================= Grid point 166 (29/36) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 5.285 3.288 33.149) 33.729 2.485 ( 20.000 11.288 30.794) 38.415 2.887 ( 1.955 1.207 -25.123) 25.228 3.044 ( 13.828 7.942 -23.075) 28.049 3.956 ( -2.346 -2.371 9.545) 10.111 3.981 ( -4.577 -0.752 6.812) 8.241 4.022 ( -2.975 -2.605 2.250) 4.550 4.141 ( -1.832 -1.046 -10.828) 11.032 4.463 ( 6.231 3.454 4.325) 8.334 4.593 ( -3.940 -2.239 -5.477) 7.109 4.809 ( -5.661 -2.894 4.774) 7.951 4.918 ( -2.082 -0.961 -7.566) 7.906 4.926 ( 6.854 1.028 42.714) 43.273 4.946 ( 4.163 5.113 11.834) 13.547 5.061 ( 7.779 4.164 -10.420) 13.654 5.333 ( 2.047 1.231 27.388) 27.492 5.943 ( -0.071 -0.038 -24.895) 24.895 6.039 ( 0.915 0.543 -44.390) 44.403 6.821 ( -4.316 -2.593 2.785) 5.754 6.842 ( -3.536 -2.341 1.116) 4.385 6.906 ( -1.005 0.006 5.373) 5.467 7.013 ( 0.419 -0.179 -5.916) 5.934 7.141 ( 7.730 4.662 3.789) 9.790 7.387 ( 10.539 6.109 -19.080) 22.637 8.306 ( -8.108 -4.667 4.420) 10.347 8.401 ( -4.927 -2.886 -4.312) 7.156 8.677 ( -1.211 -0.822 8.381) 8.507 8.798 ( -0.919 0.449 -3.331) 3.484 8.840 ( 8.305 3.721 6.917) 11.431 8.952 ( 8.116 4.919 -3.509) 10.118 9.368 ( -1.470 -0.837 7.783) 7.965 9.404 ( 1.397 0.793 7.835) 7.998 9.465 ( -1.043 -0.600 -1.107) 1.635 9.493 ( 1.155 0.666 -0.421) 1.398 10.555 ( -9.962 -5.754 11.492) 16.261 10.663 ( -9.355 -5.405 2.310) 11.048 12.252 ( -0.276 -0.143 -0.231) 0.387 12.408 ( -0.641 -0.339 -13.122) 13.142 12.514 ( 0.759 0.341 6.756) 6.807 12.584 ( 4.687 2.777 5.458) 7.711 12.656 ( 0.737 0.284 -6.599) 6.647 12.716 ( 4.755 2.868 -6.594) 8.621 13.853 ( -3.092 -2.165 10.595) 11.247 13.897 ( -0.729 0.239 10.141) 10.170 13.953 ( -1.763 -1.230 0.584) 2.228 13.968 ( -0.906 -0.567 1.857) 2.143 14.323 ( -12.264 -7.070 0.794) 14.178 14.413 ( -10.012 -5.536 -7.577) 13.722 14.605 ( 0.835 -0.021 -2.330) 2.475 14.668 ( 0.992 -0.676 -8.468) 8.553 14.771 ( 2.147 2.892 1.048) 3.751 14.825 ( 2.017 1.283 -3.486) 4.227 15.377 ( -7.251 -4.658 1.991) 8.845 15.431 ( -11.330 -6.746 -4.414) 13.905 15.657 ( 3.387 2.473 -2.923) 5.112 15.682 ( 2.974 1.654 -5.358) 6.347 15.879 ( 11.071 6.330 5.042) 13.713 16.027 ( 10.694 6.153 -8.601) 15.040 16.736 ( -17.062 -9.649 8.126) 21.219 16.855 ( -15.020 -9.214 -3.603) 17.985 17.071 ( 1.331 2.218 7.292) 7.737 17.174 ( -0.525 -3.272 2.442) 4.117 17.198 ( -0.173 1.640 -3.246) 3.641 17.262 ( -0.382 -0.119 -4.038) 4.058 17.947 ( 10.167 5.983 7.378) 13.914 18.093 ( 11.276 6.420 -6.880) 14.687 28.539 ( -0.138 0.288 3.832) 3.846 28.574 ( 2.291 0.223 4.467) 5.025 28.634 ( -1.602 0.397 -4.319) 4.623 28.702 ( 2.478 0.806 -7.044) 7.511 28.974 ( 0.148 -0.484 -0.463) 0.686 28.982 ( -0.267 -0.167 -1.062) 1.108 29.005 ( 1.309 1.859 0.972) 2.473 29.035 ( 3.433 1.375 -2.007) 4.208 29.140 ( 4.095 3.078 0.699) 5.171 29.162 ( 4.847 2.202 -1.340) 5.490 29.530 ( -0.519 0.045 1.012) 1.138 29.536 ( 0.392 -0.550 0.911) 1.134 29.544 ( -0.005 0.628 0.169) 0.650 29.551 ( 0.926 0.346 -0.125) 0.996 29.828 ( 0.401 0.231 0.830) 0.950 29.841 ( 0.050 0.024 -0.407) 0.411 31.482 ( -2.629 -1.519 6.199) 6.902 31.595 ( -3.614 -2.092 -4.681) 6.273 32.508 ( 0.811 0.610 0.523) 1.141 32.533 ( 2.046 0.655 -1.306) 2.514 32.535 ( 2.670 1.942 0.562) 3.349 32.584 ( 5.614 3.228 -3.792) 7.504 33.505 ( -1.431 -0.825 21.661) 21.724 34.020 ( -4.327 -2.499 -27.313) 27.767 34.187 ( -0.184 0.001 3.311) 3.316 34.194 ( 0.414 0.063 3.038) 3.066 34.226 ( 0.725 0.597 -0.525) 1.076 34.244 ( 1.770 0.915 -3.181) 3.753 37.581 ( -7.345 -4.241 13.082) 15.591 37.760 ( -12.922 -7.461 -4.362) 15.546 73.027 ( -0.055 -0.032 0.945) 0.947 73.047 ( -0.062 -0.036 -1.003) 1.006 73.253 ( 0.068 0.036 0.114) 0.138 73.256 ( 0.049 0.044 -0.228) 0.237 73.260 ( 0.374 0.168 -0.098) 0.421 73.261 ( 0.586 0.373 -0.220) 0.728 ======================= Grid point 167 (30/36) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 6.848 4.909 27.932) 29.176 2.920 ( 5.496 2.290 -10.534) 12.100 3.089 ( 22.921 13.314 13.372) 29.690 3.443 ( 16.606 9.844 -12.385) 22.936 3.859 ( -4.241 -1.478 9.317) 10.343 3.901 ( -1.061 -1.876 9.100) 9.352 3.989 ( -1.843 -0.714 -5.309) 5.664 4.091 ( -1.070 -1.346 -11.346) 11.476 4.486 ( -0.543 -3.378 6.731) 7.551 4.560 ( -2.964 2.189 1.228) 3.884 4.656 ( -5.409 -4.303 -0.308) 6.919 4.815 ( -6.238 -2.990 -11.920) 13.781 5.086 ( 7.735 1.744 26.549) 27.707 5.114 ( 4.924 6.515 22.172) 23.628 5.275 ( 9.690 4.246 -5.624) 11.981 5.383 ( 1.961 1.784 23.481) 23.630 5.956 ( 1.417 0.839 -25.027) 25.081 6.066 ( 0.962 0.769 -40.220) 40.239 6.713 ( -3.974 -3.866 1.842) 5.842 6.755 ( -4.077 -1.884 -1.997) 4.915 6.895 ( -0.304 0.543 6.327) 6.357 7.027 ( 1.154 0.045 -7.195) 7.287 7.346 ( 8.401 5.400 7.382) 12.419 7.620 ( 6.893 4.360 -18.651) 20.356 8.173 ( -1.577 -1.031 8.696) 8.898 8.332 ( -0.651 -0.550 -6.403) 6.460 8.634 ( -2.068 -1.426 9.058) 9.400 8.774 ( -1.478 -0.503 -4.689) 4.942 9.007 ( 5.602 2.279 7.795) 9.866 9.114 ( 4.223 3.366 -2.125) 5.804 9.321 ( -2.002 -1.266 7.084) 7.470 9.426 ( -2.235 -0.616 -1.726) 2.890 9.446 ( 2.129 0.622 7.234) 7.567 9.521 ( 0.892 0.518 0.644) 1.216 10.302 ( -9.405 -5.456 11.142) 15.568 10.405 ( -10.532 -6.153 1.690) 12.314 12.252 ( 0.305 0.386 0.189) 0.527 12.396 ( -0.646 -0.084 -11.962) 11.979 12.542 ( 1.860 0.508 6.495) 6.775 12.674 ( 1.961 1.311 6.120) 6.559 12.688 ( 2.555 0.624 -6.828) 7.317 12.829 ( 3.178 2.611 -7.720) 8.747 13.743 ( -5.040 -4.471 8.112) 10.545 13.803 ( -7.352 -1.722 2.458) 7.941 13.928 ( -2.059 -1.571 1.829) 3.170 13.940 ( 0.195 -0.390 3.877) 3.902 14.081 ( -6.254 -2.917 5.477) 8.810 14.261 ( -2.709 -2.072 -8.975) 9.601 14.598 ( -0.375 -3.868 -3.437) 5.188 14.616 ( -3.914 -4.900 -4.751) 7.868 14.779 ( -5.135 7.436 -1.397) 9.144 14.829 ( -0.162 -1.909 -4.476) 4.869 15.176 ( -7.520 -5.886 1.453) 9.659 15.257 ( -2.132 -3.019 -4.525) 5.842 15.762 ( 4.555 2.225 -2.924) 5.852 15.769 ( 3.345 3.032 -3.730) 5.856 16.116 ( 7.522 4.453 5.515) 10.336 16.228 ( 2.580 1.415 -3.866) 4.858 16.445 ( -3.512 -1.895 3.269) 5.159 16.543 ( -9.060 -5.195 -5.115) 11.629 17.079 ( -3.327 -2.823 4.017) 5.931 17.140 ( -2.038 2.234 5.425) 6.210 17.170 ( 0.638 -3.040 -1.489) 3.444 17.289 ( 2.490 2.208 -5.822) 6.706 18.160 ( 6.528 4.274 8.826) 11.781 18.295 ( 5.388 2.608 -4.506) 7.493 28.537 ( -0.630 0.277 1.824) 1.949 28.555 ( -1.169 -1.884 0.273) 2.234 28.676 ( 2.008 2.857 1.741) 3.902 28.734 ( 1.106 -0.363 -3.751) 3.927 28.982 ( 0.915 -0.239 -0.649) 1.147 28.989 ( 1.139 -0.475 -1.347) 1.827 29.059 ( 1.342 2.802 2.294) 3.862 29.115 ( 2.963 1.247 -3.010) 4.403 29.252 ( 3.883 3.936 0.585) 5.560 29.295 ( 6.488 2.129 -3.451) 7.651 29.515 ( -1.297 -0.275 1.282) 1.844 29.534 ( -0.141 -0.788 -0.255) 0.840 29.551 ( 0.091 0.677 1.443) 1.596 29.575 ( 1.030 0.445 -0.722) 1.334 29.835 ( 0.104 0.105 0.500) 0.521 29.839 ( -0.124 -0.196 0.115) 0.259 31.409 ( -2.940 -1.701 4.637) 5.748 31.490 ( -4.464 -2.649 -3.196) 6.096 32.531 ( 0.812 0.673 0.906) 1.390 32.564 ( 1.043 0.708 -2.383) 2.696 32.653 ( 6.132 3.328 3.323) 7.728 32.757 ( 7.678 4.355 -6.591) 11.017 33.467 ( -1.335 -0.757 15.086) 15.164 33.890 ( -6.192 -3.569 -24.660) 25.675 34.186 ( -0.019 0.035 4.499) 4.500 34.205 ( 0.548 0.116 4.074) 4.113 34.245 ( 0.482 0.739 -1.228) 1.512 34.280 ( 1.305 0.461 -3.972) 4.206 37.372 ( -8.873 -5.116 8.744) 13.467 37.424 ( -12.694 -7.342 4.220) 15.259 73.025 ( -0.044 -0.025 0.937) 0.939 73.045 ( -0.027 -0.016 -1.029) 1.030 73.255 ( 0.103 0.050 0.089) 0.145 73.258 ( 0.056 0.053 -0.197) 0.212 73.269 ( 0.345 0.181 0.139) 0.414 73.276 ( 0.527 0.312 -0.601) 0.858 ======================= Grid point 168 (31/36) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 3.115 2.457 24.342) 24.663 2.992 ( 1.768 0.754 -12.848) 12.991 3.593 ( 13.757 7.682 13.348) 20.650 3.713 ( 4.672 3.723 0.398) 5.987 3.803 ( -2.383 1.154 3.592) 4.462 3.875 ( -0.977 -1.855 -0.764) 2.231 3.970 ( 3.522 -0.775 7.138) 7.997 4.143 ( 5.456 0.325 -8.041) 9.723 4.390 ( -10.572 5.021 0.047) 11.704 4.452 ( 0.556 -9.858 7.765) 12.561 4.615 ( -1.762 1.703 -10.424) 10.708 4.660 ( -4.183 -3.001 -10.309) 11.523 5.196 ( 3.147 0.318 31.413) 31.572 5.216 ( 0.601 2.492 15.832) 16.038 5.427 ( 2.733 1.533 16.241) 16.540 5.462 ( 3.535 1.874 -0.353) 4.016 6.011 ( 2.659 1.393 -26.988) 27.155 6.075 ( -0.692 0.017 -34.730) 34.737 6.613 ( -2.243 -2.444 1.184) 3.523 6.667 ( -2.645 -1.277 -3.822) 4.820 6.901 ( 0.150 0.361 6.575) 6.587 7.046 ( 0.641 0.094 -8.086) 8.112 7.527 ( 5.090 3.419 5.891) 8.503 7.693 ( -0.258 0.139 -8.694) 8.699 8.215 ( 2.925 1.633 4.125) 5.314 8.342 ( 0.733 0.280 -6.941) 6.985 8.586 ( -1.240 -0.970 10.207) 10.328 8.742 ( -0.988 -0.490 -5.208) 5.323 9.071 ( 0.749 -0.190 8.953) 8.986 9.180 ( 0.770 1.403 -1.506) 2.198 9.287 ( -0.435 -0.689 5.903) 5.959 9.384 ( -1.312 -0.306 -2.415) 2.765 9.489 ( 1.502 0.614 6.513) 6.712 9.528 ( -0.291 -0.133 3.110) 3.126 10.147 ( -2.999 -1.747 8.210) 8.914 10.208 ( -4.802 -2.875 2.739) 6.231 12.267 ( 0.434 0.527 -0.231) 0.721 12.381 ( -0.625 -0.160 -10.103) 10.124 12.587 ( 2.026 0.490 9.081) 9.317 12.680 ( -1.128 -0.129 5.564) 5.679 12.766 ( 4.859 0.767 -8.518) 9.837 12.853 ( -2.371 0.400 -9.298) 9.604 13.625 ( -2.703 -1.946 5.263) 6.228 13.673 ( -3.496 -1.818 -0.042) 3.941 13.888 ( -0.624 -0.003 2.160) 2.248 13.912 ( -2.099 0.061 0.178) 2.107 14.053 ( 1.866 -0.147 9.244) 9.431 14.225 ( -0.507 -0.917 -6.310) 6.397 14.482 ( -4.404 -2.047 0.093) 4.857 14.528 ( -1.550 -2.974 -4.601) 5.693 14.761 ( -2.035 2.228 -2.176) 3.720 14.807 ( -0.674 -0.190 -6.082) 6.123 15.065 ( -1.360 -1.502 3.242) 3.823 15.220 ( 0.026 -1.219 -9.792) 9.868 15.843 ( 2.030 1.136 -2.686) 3.553 15.849 ( 2.174 1.308 -3.139) 4.036 16.167 ( -2.698 -1.155 2.973) 4.177 16.179 ( -1.411 -0.832 1.868) 2.485 16.480 ( 2.080 1.358 -0.791) 2.607 16.515 ( 3.262 1.859 -3.925) 5.432 16.990 ( -2.094 -1.864 3.141) 4.210 17.050 ( -3.461 -1.810 -2.105) 4.436 17.218 ( 1.614 0.978 6.580) 6.846 17.352 ( 1.585 1.148 -5.938) 6.252 18.268 ( 2.054 1.724 7.909) 8.352 18.360 ( 1.043 0.041 -1.460) 1.794 28.517 ( -0.657 -0.411 1.489) 1.679 28.538 ( -0.151 -0.151 -0.408) 0.461 28.725 ( 0.952 1.133 0.880) 1.722 28.743 ( 0.216 -0.185 -0.841) 0.888 28.997 ( 0.789 -0.109 -0.580) 0.985 29.002 ( 0.506 -0.339 -0.971) 1.146 29.096 ( 0.327 1.161 2.534) 2.806 29.159 ( 0.885 0.538 -3.543) 3.691 29.360 ( 3.782 2.838 1.490) 4.957 29.415 ( 4.298 1.264 -3.429) 5.642 29.468 ( -2.815 -1.351 1.841) 3.624 29.506 ( -1.970 -0.756 -1.741) 2.736 29.559 ( 0.190 0.209 2.282) 2.300 29.591 ( 0.368 0.174 -0.938) 1.022 29.834 ( -0.233 0.083 0.508) 0.565 29.835 ( 0.072 -0.277 0.390) 0.484 31.359 ( -0.969 -0.528 2.823) 3.030 31.404 ( -2.112 -1.324 -1.503) 2.911 32.547 ( 0.305 0.286 1.034) 1.115 32.582 ( 0.351 0.260 -2.456) 2.494 32.791 ( 4.359 2.411 4.558) 6.752 32.888 ( 2.301 1.276 -2.434) 3.584 33.467 ( 1.347 0.781 2.461) 2.912 33.744 ( -4.812 -2.753 -21.507) 22.210 34.186 ( 0.014 0.008 5.207) 5.207 34.213 ( 0.239 0.061 4.729) 4.736 34.256 ( 0.108 0.341 -1.431) 1.475 34.299 ( 0.473 0.081 -3.687) 3.719 37.190 ( -4.701 -2.708 8.912) 10.434 37.225 ( -3.851 -2.236 5.145) 6.804 73.025 ( -0.013 -0.007 0.944) 0.944 73.045 ( -0.002 -0.001 -1.064) 1.064 73.257 ( 0.058 0.025 0.043) 0.077 73.259 ( 0.018 0.024 -0.144) 0.147 73.275 ( 0.132 0.068 0.263) 0.302 73.285 ( 0.171 0.101 -0.716) 0.743 ======================= Grid point 173 (32/36) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 6.906 10.316 28.757) 31.322 2.850 ( 10.473 21.348 25.067) 34.551 2.959 ( 4.039 5.110 -20.599) 21.604 3.301 ( 8.586 14.868 -16.663) 23.925 3.879 ( -2.094 -3.885 9.928) 10.865 3.941 ( -1.613 -2.670 7.192) 7.840 3.988 ( -0.350 -0.688 -1.565) 1.745 4.087 ( -2.276 -3.354 -9.807) 10.612 4.514 ( -4.050 -2.129 3.926) 6.029 4.567 ( 3.956 2.363 -1.028) 4.721 4.719 ( -2.489 -4.301 -0.156) 4.972 4.858 ( -2.313 -4.754 -11.694) 12.833 5.004 ( 2.728 6.266 27.389) 28.229 5.079 ( 4.541 5.294 25.628) 26.560 5.215 ( 4.865 10.125 -6.213) 12.837 5.374 ( 1.727 2.315 24.249) 24.421 5.948 ( 0.483 0.797 -24.856) 24.873 6.059 ( 0.801 1.155 -41.405) 41.429 6.756 ( -4.252 -3.494 1.566) 5.722 6.775 ( -0.590 -3.354 -0.116) 3.408 6.898 ( 0.389 -0.721 5.076) 5.142 7.012 ( -0.378 0.532 -6.698) 6.730 7.285 ( 5.016 7.898 7.138) 11.769 7.566 ( 5.147 8.484 -19.503) 21.882 8.189 ( -2.462 -4.165 8.063) 9.403 8.338 ( -1.235 -1.898 -6.173) 6.575 8.655 ( -0.933 -1.239 8.935) 9.068 8.784 ( 0.025 -0.763 -3.985) 4.058 8.973 ( 3.049 6.913 7.192) 10.431 9.077 ( 3.778 5.239 -2.690) 6.997 9.337 ( -1.167 -1.966 7.397) 7.742 9.420 ( 0.214 0.084 5.405) 5.410 9.454 ( -0.146 0.005 0.325) 0.356 9.510 ( 0.422 0.730 0.430) 0.947 10.363 ( -6.276 -10.839 11.639) 17.098 10.473 ( -6.584 -11.326 1.606) 13.198 12.254 ( 0.465 0.559 0.309) 0.790 12.406 ( 0.327 0.180 -12.461) 12.466 12.528 ( 0.235 1.112 6.068) 6.174 12.653 ( 1.244 2.435 2.617) 3.785 12.671 ( 0.708 1.698 -2.974) 3.497 12.805 ( 2.994 4.318 -7.367) 9.049 13.776 ( -3.669 -4.191 8.924) 10.519 13.860 ( -0.688 -7.468 2.234) 7.825 13.913 ( -1.940 0.186 6.327) 6.620 13.949 ( -0.992 -1.146 2.557) 2.972 14.156 ( -3.485 -7.267 2.346) 8.394 14.283 ( -2.742 -4.222 -7.653) 9.160 14.594 ( -3.224 -0.906 -2.514) 4.188 14.634 ( -4.318 -2.119 -7.364) 8.795 14.762 ( 2.595 -6.776 -0.001) 7.256 14.853 ( 1.739 1.460 -7.510) 7.846 15.210 ( -7.462 -10.209 4.375) 13.380 15.301 ( -3.036 -3.159 -4.077) 5.985 15.724 ( 2.583 3.862 -2.895) 5.474 15.752 ( 2.924 4.310 -5.065) 7.265 16.060 ( 5.177 8.963 5.849) 11.889 16.194 ( 3.852 6.780 -6.577) 10.201 16.483 ( -5.236 -9.310 6.579) 12.545 16.617 ( -6.638 -11.385 -6.184) 14.558 17.107 ( -0.207 -0.671 6.814) 6.850 17.113 ( -0.345 -1.061 3.757) 3.919 17.202 ( -2.090 -1.637 -1.535) 3.067 17.289 ( 2.984 4.057 -5.987) 7.823 18.107 ( 4.604 7.243 8.472) 12.060 18.247 ( 3.155 6.159 -5.183) 8.646 28.544 ( 0.642 0.025 2.390) 2.475 28.587 ( -2.592 0.475 -0.603) 2.703 28.633 ( 3.265 0.133 2.880) 4.356 28.730 ( -0.178 1.260 -5.449) 5.596 28.965 ( -0.510 0.238 0.553) 0.789 28.987 ( -0.235 0.674 -1.325) 1.505 29.066 ( 3.879 1.892 0.203) 4.321 29.088 ( 0.773 4.542 -1.842) 4.961 29.218 ( 3.861 3.442 0.422) 5.190 29.254 ( 1.845 6.048 -3.190) 7.082 29.520 ( -0.197 -1.034 1.374) 1.730 29.534 ( -0.634 -0.019 0.501) 0.809 29.555 ( 0.940 0.385 0.235) 1.042 29.565 ( 0.238 1.039 -0.281) 1.102 29.833 ( 0.062 0.099 0.626) 0.637 29.841 ( -0.031 0.042 -0.091) 0.105 31.427 ( -1.935 -3.342 5.131) 6.421 31.518 ( -2.797 -4.763 -3.655) 6.623 32.543 ( 1.502 2.111 0.294) 2.607 32.566 ( 1.336 2.072 -1.729) 3.011 32.601 ( 2.399 4.748 2.902) 6.060 32.699 ( 4.185 7.362 -6.471) 10.658 33.476 ( -0.979 -1.712 17.449) 17.561 33.929 ( -3.402 -5.895 -25.282) 26.182 34.184 ( -0.086 -0.233 4.251) 4.258 34.203 ( 0.259 0.784 3.885) 3.972 34.244 ( 0.921 0.751 -1.593) 1.987 34.268 ( 0.390 1.252 -3.628) 3.858 37.430 ( -5.241 -9.083 9.705) 14.288 37.510 ( -8.178 -14.153 2.451) 16.529 73.026 ( -0.028 -0.049 0.937) 0.938 73.046 ( -0.022 -0.038 -1.019) 1.020 73.254 ( 0.054 0.107 0.121) 0.170 73.258 ( 0.070 0.087 -0.223) 0.249 73.267 ( 0.197 0.380 0.051) 0.432 73.272 ( 0.337 0.565 -0.503) 0.828 ======================= Grid point 174 (33/36) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 1.506 15.363 23.425) 28.054 3.042 ( -0.355 9.030 -7.976) 12.053 3.299 ( 19.183 5.152 13.485) 24.008 3.596 ( 10.643 3.863 -9.684) 14.899 3.830 ( -0.708 -2.599 4.400) 5.159 3.869 ( -2.687 -2.512 3.774) 5.270 3.940 ( -1.928 -2.353 -0.212) 3.049 4.053 ( 1.292 -1.172 -6.361) 6.596 4.396 ( -3.094 -6.558 13.478) 15.305 4.620 ( -7.648 2.640 -6.296) 10.251 4.673 ( 1.826 6.724 -4.168) 8.119 4.769 ( -4.087 1.382 -10.780) 11.611 5.129 ( 4.126 1.868 26.955) 27.333 5.180 ( 4.120 0.116 16.445) 16.953 5.396 ( 4.230 6.076 5.084) 8.981 5.438 ( 1.972 2.657 16.447) 16.777 5.986 ( 1.947 2.023 -26.308) 26.458 6.084 ( 0.397 0.662 -35.573) 35.582 6.641 ( -3.913 -2.678 1.849) 5.089 6.708 ( -3.076 -2.549 -4.217) 5.809 6.907 ( 0.398 0.829 5.736) 5.809 7.026 ( 1.185 0.375 -6.565) 6.682 7.450 ( 5.752 3.462 6.860) 9.598 7.664 ( 1.120 -1.741 -12.683) 12.851 8.191 ( 2.636 3.534 5.347) 6.930 8.331 ( 0.648 0.614 -7.330) 7.384 8.627 ( -1.784 1.072 10.697) 10.898 8.779 ( -1.002 1.534 -4.840) 5.175 9.062 ( 0.958 2.455 7.499) 7.948 9.162 ( 2.078 0.322 -2.106) 2.976 9.294 ( -1.265 -1.118 7.445) 7.634 9.409 ( -0.866 -0.446 -2.065) 2.283 9.466 ( 0.862 0.696 6.438) 6.533 9.517 ( 0.440 -0.970 2.276) 2.513 10.165 ( -4.103 -6.626 9.475) 12.269 10.245 ( -5.803 -8.239 2.064) 10.287 12.284 ( 0.606 2.803 0.630) 2.936 12.413 ( -0.918 1.437 -9.255) 9.411 12.551 ( 1.339 0.458 5.283) 5.470 12.677 ( 1.489 -0.255 -2.244) 2.705 12.704 ( 0.975 0.361 1.499) 1.825 12.870 ( 0.674 0.115 -9.373) 9.398 13.676 ( -3.554 -0.920 6.441) 7.414 13.741 ( -4.249 -2.324 -0.549) 4.874 13.888 ( 0.133 -3.319 4.804) 5.840 13.919 ( -0.987 -0.802 3.356) 3.589 14.077 ( -2.199 1.507 5.367) 5.992 14.219 ( -1.431 -1.762 -6.026) 6.439 14.492 ( -2.169 -4.719 -4.644) 6.967 14.540 ( -2.466 -3.897 -7.985) 9.221 14.704 ( -1.567 -6.258 4.255) 7.729 14.871 ( 0.951 -4.148 -11.623) 12.377 15.041 ( -2.472 -1.516 8.509) 8.990 15.226 ( -2.051 -1.081 -9.340) 9.623 15.809 ( 2.811 2.006 -1.966) 3.974 15.844 ( 1.894 3.735 -4.634) 6.246 16.168 ( -0.310 -2.201 4.399) 4.929 16.197 ( -1.534 -1.964 1.501) 2.909 16.475 ( 1.174 1.789 -2.534) 3.316 16.494 ( 2.042 3.726 -4.011) 5.843 17.014 ( -2.997 -2.599 3.662) 5.399 17.087 ( -3.181 -3.661 -3.604) 6.042 17.224 ( 1.677 4.567 9.996) 11.117 17.399 ( 1.178 7.955 -6.902) 10.597 18.227 ( 3.484 1.379 6.736) 7.708 18.307 ( 1.497 -1.837 -1.123) 2.622 28.546 ( -1.124 1.006 1.320) 2.005 28.565 ( -1.397 2.255 -0.222) 2.662 28.683 ( 2.920 -1.427 2.150) 3.897 28.734 ( 0.275 -0.366 -2.443) 2.486 28.970 ( 0.942 -0.318 -0.063) 0.997 28.985 ( -0.132 -0.080 -1.211) 1.221 29.136 ( -0.194 3.354 1.626) 3.733 29.157 ( 2.212 3.393 -0.459) 4.076 29.330 ( 4.848 0.918 -1.992) 5.322 29.333 ( 2.105 3.083 -2.619) 4.560 29.490 ( -1.505 -2.199 1.778) 3.203 29.517 ( -0.776 -1.261 -0.560) 1.584 29.569 ( -0.150 0.901 0.799) 1.213 29.584 ( 0.747 0.458 -0.442) 0.981 29.829 ( -0.114 -0.449 1.030) 1.129 29.842 ( -0.106 0.314 -0.212) 0.393 31.364 ( -1.249 -2.197 3.325) 4.176 31.419 ( -2.538 -3.648 -2.006) 4.876 32.581 ( -0.695 3.531 0.273) 3.609 32.604 ( -0.102 2.638 -2.093) 3.369 32.725 ( 5.505 3.712 5.224) 8.449 32.848 ( 4.148 3.775 -5.065) 7.557 33.457 ( 0.473 0.315 6.994) 7.017 33.787 ( -4.795 -6.088 -22.625) 23.916 34.181 ( 0.085 -0.385 5.682) 5.696 34.218 ( 0.179 1.002 3.720) 3.857 34.264 ( 0.069 0.845 -2.146) 2.307 34.282 ( 0.761 -0.336 -2.900) 3.017 37.244 ( -5.991 -6.450 7.676) 11.680 37.259 ( -4.857 -7.096 6.209) 10.607 73.025 ( -0.019 -0.014 0.939) 0.940 73.045 ( -0.005 0.001 -1.055) 1.055 73.257 ( 0.060 0.120 0.111) 0.174 73.260 ( 0.017 0.107 -0.180) 0.210 73.273 ( 0.156 0.224 0.152) 0.312 73.281 ( 0.257 0.149 -0.644) 0.709 ======================= Grid point 175 (34/36) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( -8.458 12.879 21.897) 26.775 3.099 ( -4.195 8.744 -8.045) 12.601 3.571 ( 3.404 -9.318 12.536) 15.987 3.692 ( 5.162 -7.170 -2.043) 9.068 3.736 ( -0.139 -1.931 0.657) 2.045 3.834 ( 2.380 -2.835 -5.528) 6.653 3.990 ( 2.210 -0.411 9.040) 9.316 4.070 ( 5.228 -4.018 -1.556) 6.775 4.285 ( -1.546 -3.804 9.562) 10.407 4.559 ( -0.878 5.619 -16.840) 17.774 4.706 ( -7.582 8.627 -1.866) 11.636 4.767 ( -4.754 10.118 -5.180) 12.321 5.169 ( 1.258 -2.467 23.337) 23.501 5.218 ( 0.483 -2.031 21.246) 21.348 5.463 ( -1.055 1.258 16.610) 16.690 5.481 ( 0.487 0.046 2.062) 2.119 6.035 ( 0.027 0.620 -28.166) 28.172 6.075 ( -0.741 0.059 -31.984) 31.993 6.600 ( 1.011 1.020 0.858) 1.673 6.652 ( -0.297 -0.596 -4.115) 4.169 6.915 ( -0.819 1.055 6.009) 6.155 7.045 ( 0.281 0.039 -7.268) 7.273 7.530 ( 0.853 -2.642 3.983) 4.855 7.636 ( 2.459 -4.499 -5.016) 7.173 8.260 ( -1.315 2.147 0.843) 2.655 8.344 ( 0.201 0.022 -6.599) 6.602 8.620 ( -1.668 3.419 11.388) 12.007 8.777 ( -2.101 3.441 -4.666) 6.166 9.084 ( 0.317 1.431 6.891) 7.045 9.163 ( 0.083 -2.654 -0.893) 2.801 9.283 ( 0.395 0.014 6.318) 6.331 9.390 ( -1.033 0.864 -2.798) 3.105 9.488 ( 0.824 -0.701 6.401) 6.491 9.510 ( 0.690 -1.389 4.317) 4.587 10.097 ( 1.482 -2.569 7.009) 7.610 10.139 ( 1.979 -3.191 3.291) 4.993 12.306 ( -2.220 3.010 0.225) 3.746 12.408 ( -1.377 2.292 -8.261) 8.683 12.572 ( 1.492 -1.896 9.996) 10.283 12.678 ( -0.275 0.152 2.726) 2.744 12.762 ( 3.470 -0.909 -7.867) 8.646 12.834 ( -1.419 -2.155 -10.204) 10.525 13.640 ( -1.545 3.219 5.919) 6.913 13.695 ( -2.012 3.815 -0.227) 4.319 13.853 ( 0.487 -3.119 3.358) 4.609 13.894 ( -0.112 -1.180 -0.129) 1.192 14.097 ( -0.041 2.971 6.068) 6.756 14.198 ( 1.753 -1.743 -2.331) 3.398 14.447 ( 0.346 -1.336 -4.267) 4.485 14.486 ( 2.666 -2.768 -5.484) 6.697 14.637 ( 0.906 -4.107 4.106) 5.878 14.840 ( 1.612 -5.063 -13.164) 14.196 15.024 ( -0.800 1.828 6.935) 7.217 15.218 ( 1.701 -0.565 -10.548) 10.700 15.847 ( 0.052 -0.562 -1.878) 1.961 15.888 ( -0.770 1.989 -5.032) 5.465 16.130 ( 0.652 -1.468 3.277) 3.649 16.156 ( 0.528 -1.449 0.925) 1.798 16.519 ( -1.286 1.785 -0.150) 2.205 16.554 ( -0.795 1.559 -3.130) 3.586 16.979 ( 0.453 0.447 1.650) 1.769 17.020 ( 0.312 -0.811 -2.050) 2.227 17.266 ( -2.221 3.350 10.476) 11.221 17.459 ( -4.508 7.743 -7.996) 12.008 18.255 ( 0.444 -2.709 6.468) 7.027 18.313 ( 3.391 -3.917 0.369) 5.194 28.541 ( -1.322 2.511 1.639) 3.277 28.565 ( -1.498 2.511 -0.519) 2.969 28.705 ( 1.252 -2.293 1.089) 2.831 28.730 ( 0.741 -1.625 -1.372) 2.252 28.983 ( 0.722 -1.083 -0.181) 1.314 28.989 ( 1.135 -0.523 -0.861) 1.517 29.140 ( -2.644 2.829 2.816) 4.788 29.204 ( -1.525 3.459 -3.113) 4.897 29.361 ( 0.542 -3.460 1.897) 3.983 29.417 ( 2.678 -0.951 -2.570) 3.832 29.448 ( 0.206 0.130 0.618) 0.665 29.479 ( -0.398 -1.456 -1.699) 2.272 29.572 ( -0.582 0.800 1.562) 1.850 29.594 ( 0.015 0.064 -0.636) 0.639 29.826 ( 0.206 -0.283 1.374) 1.418 29.843 ( -0.162 0.404 -0.352) 0.560 31.343 ( 0.422 -0.856 2.092) 2.300 31.373 ( 0.947 -1.382 -0.855) 1.881 32.591 ( -2.090 3.395 0.418) 4.008 32.616 ( -1.481 2.449 -2.104) 3.552 32.819 ( 0.019 0.219 5.091) 5.096 32.894 ( 0.338 -0.510 0.686) 0.920 33.488 ( -0.608 1.079 -3.668) 3.872 33.682 ( 1.560 -2.782 -19.569) 19.827 34.180 ( 0.253 -0.430 6.147) 6.167 34.227 ( -0.453 0.997 3.567) 3.731 34.262 ( -0.537 0.105 -1.625) 1.714 34.292 ( 0.726 -0.673 -2.973) 3.133 37.148 ( 0.620 -1.086 8.666) 8.756 37.179 ( 1.148 -1.964 5.375) 5.837 73.025 ( -0.004 0.006 0.944) 0.944 73.045 ( -0.005 0.009 -1.073) 1.073 73.258 ( -0.040 0.086 0.078) 0.122 73.260 ( -0.060 0.076 -0.111) 0.147 73.276 ( -0.035 0.078 0.143) 0.166 73.284 ( 0.065 -0.120 -0.645) 0.660 ======================= Grid point 177 (35/36) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( -13.871 6.694 23.914) 28.445 3.063 ( -8.108 6.148 -13.226) 16.688 3.290 ( -12.956 -15.448 17.181) 26.489 3.590 ( -8.811 -6.356 -5.870) 12.348 3.811 ( 2.910 0.995 3.807) 4.894 3.887 ( 4.047 -0.328 1.415) 4.300 3.950 ( 1.132 -0.812 -1.025) 1.729 4.079 ( -0.832 -3.636 -4.361) 5.739 4.383 ( 10.307 1.347 10.230) 14.584 4.628 ( -7.996 5.972 0.576) 9.997 4.672 ( 3.409 3.023 -12.647) 13.443 4.760 ( -1.568 4.738 -8.239) 9.633 5.126 ( -2.783 -3.620 22.538) 22.996 5.169 ( -2.925 -1.913 25.203) 25.444 5.410 ( -6.887 -1.468 -1.723) 7.250 5.427 ( -3.604 0.181 20.375) 20.692 5.986 ( -2.852 -0.746 -26.153) 26.319 6.078 ( -0.600 0.318 -35.960) 35.966 6.675 ( 4.602 0.660 0.231) 4.655 6.691 ( 3.544 1.885 -1.729) 4.371 6.901 ( -1.245 0.362 5.953) 6.093 7.033 ( -0.730 -1.106 -7.592) 7.707 7.440 ( -5.833 -2.806 6.886) 9.450 7.658 ( 0.771 -1.527 -12.942) 13.055 8.193 ( -4.218 -0.600 5.741) 7.150 8.334 ( -0.856 -0.389 -6.948) 7.011 8.632 ( -0.086 1.856 10.240) 10.407 8.776 ( -0.936 1.700 -4.312) 4.729 9.085 ( -3.322 -0.020 5.259) 6.221 9.135 ( -0.408 -0.922 1.118) 1.505 9.299 ( 1.413 0.165 5.772) 5.944 9.400 ( 0.896 0.952 -1.505) 1.994 9.472 ( -1.054 -0.640 5.741) 5.872 9.517 ( 0.644 -0.844 2.607) 2.815 10.166 ( 7.799 0.221 9.525) 12.313 10.247 ( 10.008 0.813 1.992) 10.237 12.278 ( -2.523 1.116 0.547) 2.813 12.409 ( -1.034 1.758 -10.295) 10.495 12.558 ( -0.719 -1.618 7.275) 7.488 12.689 ( -0.173 0.719 5.184) 5.237 12.712 ( -1.946 -3.750 -7.060) 8.227 12.852 ( 0.051 0.674 -8.854) 8.880 13.695 ( 3.555 2.652 5.871) 7.358 13.722 ( 2.279 2.142 1.522) 3.478 13.877 ( 3.955 -0.898 2.516) 4.773 13.911 ( 1.923 1.214 0.100) 2.276 14.085 ( -1.766 1.533 8.467) 8.784 14.237 ( 1.996 -0.104 -5.526) 5.877 14.522 ( 7.358 1.385 -2.097) 7.775 14.560 ( 7.733 -5.913 -6.061) 11.467 14.644 ( 1.177 3.082 1.041) 3.459 14.837 ( 1.884 -0.941 -15.695) 15.835 15.059 ( 4.386 -0.102 10.780) 11.639 15.254 ( 2.162 0.093 -8.053) 8.339 15.804 ( -3.108 -1.334 -2.219) 4.045 15.845 ( -4.707 0.191 -5.617) 7.331 16.162 ( 1.853 -0.472 4.975) 5.330 16.197 ( 2.971 0.329 1.710) 3.443 16.473 ( -1.960 0.035 -2.411) 3.108 16.493 ( -4.470 0.061 -4.167) 6.112 17.029 ( 4.185 0.586 2.790) 5.064 17.081 ( 3.936 1.235 -1.173) 4.289 17.221 ( -4.155 0.803 8.562) 9.551 17.397 ( -7.776 3.215 -7.521) 11.286 18.214 ( -2.470 -1.886 8.235) 8.802 18.320 ( 0.379 -2.685 -2.218) 3.503 28.546 ( -0.803 1.453 1.604) 2.309 28.568 ( -0.425 2.417 -0.393) 2.486 28.673 ( -1.166 -2.891 2.617) 4.071 28.736 ( 0.797 -0.655 -3.583) 3.728 28.978 ( 0.186 -1.436 0.678) 1.599 28.997 ( 0.283 -0.625 -1.246) 1.423 29.108 ( -3.470 2.009 2.283) 4.614 29.173 ( -4.065 0.805 -4.062) 5.803 29.293 ( -3.229 -1.974 2.867) 4.748 29.371 ( -3.923 -2.642 -4.749) 6.702 29.484 ( 2.534 0.480 1.885) 3.194 29.516 ( 2.090 0.202 -0.956) 2.307 29.565 ( -0.906 0.606 1.333) 1.722 29.586 ( -0.686 -0.359 -0.645) 1.008 29.830 ( 0.406 -0.136 1.085) 1.167 29.843 ( -0.196 0.162 -0.242) 0.351 31.364 ( 2.567 0.005 3.436) 4.289 31.421 ( 4.393 0.281 -2.105) 4.880 32.578 ( -2.766 2.451 0.391) 3.716 32.603 ( -2.276 1.423 -2.056) 3.381 32.728 ( -5.900 -2.950 5.061) 8.314 32.850 ( -5.323 -1.755 -5.020) 7.525 33.457 ( -0.525 -0.246 6.951) 6.975 33.786 ( 7.692 1.129 -22.668) 23.964 34.181 ( 0.277 -0.265 5.532) 5.545 34.220 ( -0.947 0.274 4.043) 4.161 34.254 ( -0.608 0.392 -1.997) 2.123 34.289 ( -0.247 -0.775 -3.178) 3.280 37.244 ( 8.571 1.941 7.717) 11.695 37.259 ( 8.584 0.675 6.163) 10.589 73.025 ( 0.021 0.009 0.940) 0.940 73.045 ( 0.002 0.005 -1.055) 1.055 73.257 ( -0.135 0.000 0.100) 0.168 73.260 ( -0.104 0.051 -0.150) 0.189 73.274 ( -0.268 -0.030 0.126) 0.297 73.281 ( -0.258 -0.146 -0.637) 0.703 ======================= Grid point 182 (36/36) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( 8.081 11.514 19.543) 24.079 3.270 ( -2.915 12.435 0.464) 12.781 3.328 ( 9.728 -1.302 11.068) 14.793 3.587 ( -6.413 -7.846 -5.626) 11.591 3.723 ( -0.243 -1.640 -4.940) 5.211 3.791 ( -2.269 -3.527 -5.893) 7.233 3.956 ( 0.682 1.253 6.224) 6.386 4.012 ( -2.838 -2.833 1.054) 4.146 4.277 ( -0.918 -2.894 12.513) 12.877 4.610 ( -1.096 -1.575 -19.073) 19.169 4.839 ( 4.060 6.483 1.266) 7.754 4.913 ( 3.646 7.263 -5.817) 9.994 5.145 ( 1.547 -1.093 18.266) 18.364 5.162 ( -1.708 -0.435 21.725) 21.797 5.472 ( 0.802 1.393 9.619) 9.752 5.481 ( 0.524 1.034 14.791) 14.836 6.036 ( 1.296 2.502 -28.112) 28.253 6.082 ( -0.279 -0.993 -30.898) 30.915 6.612 ( -1.288 -0.079 -0.261) 1.317 6.645 ( -0.838 -2.887 -3.429) 4.560 6.933 ( 0.704 1.100 5.742) 5.888 7.047 ( 0.483 1.120 -6.193) 6.312 7.491 ( 1.238 1.475 2.678) 3.298 7.574 ( -2.813 -4.853 -4.560) 7.229 8.286 ( 2.376 3.975 -0.966) 4.731 8.342 ( -0.254 -0.216 -5.891) 5.901 8.666 ( 0.863 1.732 12.750) 12.896 8.831 ( 1.544 2.500 -4.475) 5.353 9.100 ( -1.257 1.281 3.226) 3.692 9.128 ( 0.600 -2.529 0.453) 2.638 9.280 ( -0.282 -0.298 7.372) 7.383 9.409 ( 0.442 0.284 -3.750) 3.787 9.473 ( -0.216 0.141 6.519) 6.524 9.488 ( -0.682 -1.321 5.600) 5.794 10.065 ( -1.246 -2.165 6.643) 7.097 10.100 ( -2.786 -4.712 3.435) 6.462 12.361 ( 2.748 3.841 0.615) 4.763 12.434 ( -0.495 0.012 -3.930) 3.961 12.541 ( -0.575 -1.557 8.597) 8.756 12.692 ( 0.132 0.590 -5.458) 5.492 12.719 ( 0.499 2.863 -3.295) 4.394 12.818 ( -1.534 -4.429 -9.690) 10.764 13.702 ( 1.031 2.256 7.699) 8.089 13.755 ( 1.276 3.181 0.306) 3.441 13.816 ( -0.586 -3.155 3.515) 4.760 13.877 ( -1.053 -2.534 -0.769) 2.850 14.117 ( -0.038 1.715 4.761) 5.061 14.171 ( -2.037 -3.062 -0.599) 3.727 14.402 ( -2.576 -3.130 -5.677) 6.976 14.456 ( -0.121 -2.314 -10.481) 10.734 14.648 ( -0.140 0.034 3.525) 3.528 14.732 ( -2.377 -4.931 -0.017) 5.474 15.080 ( 2.306 2.858 -3.125) 4.822 15.184 ( -2.745 -2.921 -9.683) 10.480 15.839 ( 0.638 0.887 -1.059) 1.522 15.910 ( 0.919 1.920 -6.728) 7.056 16.115 ( -0.562 -1.093 3.638) 3.840 16.140 ( -1.426 -2.757 1.155) 3.312 16.541 ( 2.061 3.345 -0.231) 3.936 16.571 ( 0.927 1.716 -2.772) 3.389 16.981 ( -0.478 -0.343 0.815) 1.005 17.016 ( -1.598 -2.839 -2.459) 4.081 17.318 ( 2.074 3.303 14.154) 14.682 17.569 ( 3.460 6.075 -10.425) 12.552 18.219 ( 0.757 -1.288 4.946) 5.166 18.244 ( -3.072 -2.750 2.423) 4.782 28.585 ( 0.884 2.087 2.089) 3.082 28.617 ( 1.838 1.922 -0.903) 2.808 28.654 ( -1.055 -0.644 2.004) 2.354 28.700 ( -1.029 -2.400 -2.745) 3.788 28.969 ( 0.039 0.114 0.074) 0.141 28.978 ( -0.617 -0.518 -0.831) 1.157 29.200 ( 3.095 2.869 3.634) 5.569 29.245 ( -0.159 4.267 -0.369) 4.286 29.310 ( 0.994 -3.034 0.722) 3.273 29.376 ( -1.153 0.849 -5.287) 5.478 29.450 ( -0.438 -0.632 1.007) 1.267 29.473 ( -0.944 -2.410 -1.035) 2.787 29.585 ( 0.436 0.532 0.634) 0.935 29.592 ( 0.041 0.232 -0.060) 0.243 29.823 ( -0.116 -0.163 1.784) 1.795 29.848 ( 0.063 0.155 -0.678) 0.698 31.333 ( -0.224 -0.474 1.664) 1.745 31.355 ( -1.292 -2.095 -0.495) 2.510 32.642 ( 1.042 1.674 -1.064) 2.240 32.650 ( 0.789 1.306 -1.668) 2.261 32.812 ( 2.323 4.181 6.661) 8.201 32.885 ( -0.431 -0.716 1.803) 1.987 33.502 ( 2.339 4.077 -6.740) 8.217 33.648 ( -3.732 -6.515 -18.339) 19.816 34.174 ( -0.104 -0.176 6.650) 6.653 34.241 ( 0.488 1.128 2.307) 2.614 34.267 ( 0.456 -0.765 -1.090) 1.407 34.276 ( -0.657 0.124 -2.687) 2.769 37.142 ( -1.449 -2.530 7.597) 8.137 37.153 ( -1.674 -2.873 6.369) 7.185 73.025 ( -0.000 -0.001 0.943) 0.943 73.045 ( 0.004 0.006 -1.076) 1.076 73.259 ( 0.062 0.120 0.107) 0.172 73.261 ( 0.013 0.006 -0.030) 0.034 73.278 ( 0.094 0.178 -0.107) 0.228 73.282 ( -0.040 -0.078 -0.494) 0.502 =================== 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 3/34986 10.0 2597.271 2597.271 1152.203 -0.000 -0.000 -0.000 3/34986 20.0 432.230 432.230 569.384 0.000 0.000 -0.000 3/34986 30.0 150.011 150.011 284.508 0.000 0.000 -0.000 3/34986 40.0 76.919 76.919 164.924 0.000 0.000 -0.000 3/34986 50.0 47.942 47.942 108.534 0.000 0.000 -0.000 3/34986 60.0 33.455 33.455 78.219 0.000 0.000 -0.000 3/34986 70.0 25.126 25.126 60.095 0.000 0.000 -0.000 3/34986 80.0 19.861 19.861 48.316 0.000 0.000 -0.000 3/34986 90.0 16.294 16.294 40.152 0.000 0.000 -0.000 3/34986 100.0 13.746 13.746 34.208 0.000 0.000 -0.000 3/34986 110.0 11.850 11.850 29.713 0.000 0.000 -0.000 3/34986 120.0 10.392 10.392 26.209 0.000 0.000 -0.000 3/34986 130.0 9.241 9.241 23.414 0.000 0.000 -0.000 3/34986 140.0 8.312 8.312 21.138 0.000 0.000 -0.000 3/34986 150.0 7.549 7.549 19.255 0.000 0.000 -0.000 3/34986 160.0 6.913 6.913 17.675 0.000 0.000 -0.000 3/34986 170.0 6.374 6.374 16.332 0.000 0.000 -0.000 3/34986 180.0 5.914 5.914 15.179 0.000 0.000 -0.000 3/34986 190.0 5.515 5.515 14.180 0.000 0.000 -0.000 3/34986 200.0 5.168 5.168 13.307 0.000 0.000 -0.000 3/34986 210.0 4.862 4.862 12.538 0.000 0.000 -0.000 3/34986 220.0 4.591 4.591 11.856 0.000 0.000 -0.000 3/34986 230.0 4.350 4.350 11.247 -0.000 0.000 -0.000 3/34986 240.0 4.133 4.133 10.702 -0.000 0.000 -0.000 3/34986 250.0 3.938 3.938 10.210 -0.000 0.000 -0.000 3/34986 260.0 3.761 3.761 9.764 -0.000 0.000 -0.000 3/34986 270.0 3.600 3.600 9.359 -0.000 0.000 -0.000 3/34986 280.0 3.453 3.453 8.989 -0.000 0.000 -0.000 3/34986 290.0 3.317 3.317 8.649 -0.000 0.000 -0.000 3/34986 300.0 3.193 3.193 8.337 -0.000 0.000 -0.000 3/34986 310.0 3.078 3.078 8.049 -0.000 0.000 -0.000 3/34986 320.0 2.971 2.971 7.782 -0.000 0.000 -0.000 3/34986 330.0 2.872 2.872 7.534 -0.000 0.000 -0.000 3/34986 340.0 2.780 2.780 7.303 -0.000 0.000 -0.000 3/34986 350.0 2.693 2.693 7.088 -0.000 0.000 -0.000 3/34986 360.0 2.613 2.613 6.886 -0.000 0.000 -0.000 3/34986 370.0 2.537 2.537 6.697 -0.000 0.000 -0.000 3/34986 380.0 2.465 2.465 6.519 -0.000 0.000 -0.000 3/34986 390.0 2.398 2.398 6.351 -0.000 0.000 -0.000 3/34986 400.0 2.335 2.335 6.192 -0.000 0.000 -0.000 3/34986 410.0 2.275 2.275 6.043 -0.000 0.000 -0.000 3/34986 420.0 2.218 2.218 5.901 -0.000 0.000 -0.000 3/34986 430.0 2.164 2.164 5.766 -0.000 0.000 -0.000 3/34986 440.0 2.113 2.113 5.638 -0.000 0.000 -0.000 3/34986 450.0 2.064 2.064 5.516 -0.000 0.000 -0.000 3/34986 460.0 2.017 2.017 5.399 -0.000 0.000 -0.000 3/34986 470.0 1.973 1.973 5.288 -0.000 0.000 -0.000 3/34986 480.0 1.931 1.931 5.182 -0.000 0.000 -0.000 3/34986 490.0 1.890 1.890 5.080 -0.000 0.000 -0.000 3/34986 500.0 1.851 1.851 4.983 -0.000 0.000 -0.000 3/34986 510.0 1.814 1.814 4.889 -0.000 0.000 -0.000 3/34986 520.0 1.779 1.779 4.800 -0.000 0.000 -0.000 3/34986 530.0 1.745 1.745 4.713 -0.000 0.000 -0.000 3/34986 540.0 1.712 1.712 4.630 -0.000 0.000 -0.000 3/34986 550.0 1.680 1.680 4.550 -0.000 0.000 -0.000 3/34986 560.0 1.650 1.650 4.473 -0.000 0.000 -0.000 3/34986 570.0 1.620 1.620 4.399 -0.000 0.000 -0.000 3/34986 580.0 1.592 1.592 4.327 -0.000 0.000 -0.000 3/34986 590.0 1.565 1.565 4.258 -0.000 0.000 -0.000 3/34986 600.0 1.539 1.539 4.190 -0.000 0.000 -0.000 3/34986 610.0 1.513 1.513 4.125 -0.000 0.000 -0.000 3/34986 620.0 1.489 1.489 4.063 -0.000 0.000 -0.000 3/34986 630.0 1.465 1.465 4.002 -0.000 0.000 -0.000 3/34986 640.0 1.442 1.442 3.943 -0.000 0.000 -0.000 3/34986 650.0 1.420 1.420 3.885 -0.000 0.000 -0.000 3/34986 660.0 1.398 1.398 3.830 -0.000 0.000 -0.000 3/34986 670.0 1.377 1.377 3.776 -0.000 0.000 -0.000 3/34986 680.0 1.357 1.357 3.723 -0.000 0.000 -0.000 3/34986 690.0 1.337 1.337 3.672 -0.000 0.000 -0.000 3/34986 700.0 1.318 1.318 3.623 -0.000 0.000 -0.000 3/34986 710.0 1.299 1.299 3.575 -0.000 0.000 -0.000 3/34986 720.0 1.281 1.281 3.528 -0.000 0.000 -0.000 3/34986 730.0 1.264 1.264 3.482 -0.000 0.000 -0.000 3/34986 740.0 1.247 1.247 3.438 -0.000 0.000 -0.000 3/34986 750.0 1.230 1.230 3.394 -0.000 0.000 -0.000 3/34986 760.0 1.214 1.214 3.352 -0.000 0.000 -0.000 3/34986 770.0 1.198 1.198 3.311 -0.000 0.000 -0.000 3/34986 780.0 1.183 1.183 3.271 -0.000 0.000 -0.000 3/34986 790.0 1.168 1.168 3.232 -0.000 0.000 -0.000 3/34986 800.0 1.154 1.154 3.193 -0.000 0.000 -0.000 3/34986 810.0 1.139 1.139 3.156 -0.000 0.000 -0.000 3/34986 820.0 1.126 1.126 3.119 -0.000 0.000 -0.000 3/34986 830.0 1.112 1.112 3.084 -0.000 0.000 -0.000 3/34986 840.0 1.099 1.099 3.049 -0.000 0.000 -0.000 3/34986 850.0 1.086 1.086 3.015 -0.000 0.000 -0.000 3/34986 860.0 1.073 1.073 2.982 -0.000 0.000 -0.000 3/34986 870.0 1.061 1.061 2.949 -0.000 0.000 -0.000 3/34986 880.0 1.049 1.049 2.917 -0.000 0.000 -0.000 3/34986 890.0 1.037 1.037 2.886 -0.000 0.000 -0.000 3/34986 900.0 1.026 1.026 2.856 -0.000 0.000 -0.000 3/34986 910.0 1.015 1.015 2.826 -0.000 0.000 -0.000 3/34986 920.0 1.004 1.004 2.796 -0.000 0.000 -0.000 3/34986 930.0 0.993 0.993 2.768 -0.000 0.000 -0.000 3/34986 940.0 0.983 0.983 2.740 -0.000 0.000 -0.000 3/34986 950.0 0.972 0.972 2.712 -0.000 0.000 -0.000 3/34986 960.0 0.962 0.962 2.685 -0.000 0.000 -0.000 3/34986 970.0 0.952 0.952 2.659 -0.000 0.000 -0.000 3/34986 980.0 0.943 0.943 2.633 -0.000 0.000 -0.000 3/34986 990.0 0.933 0.933 2.607 -0.000 0.000 -0.000 3/34986 1000.0 0.924 0.924 2.582 -0.000 0.000 -0.000 3/34986 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:50:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|