----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:35:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.945853930416511 0.000000000000000 0.000000000000000 b -4.472926965208256 7.747336762285566 0.000000000000000 c 0.000000000000000 0.000000000000000 4.846474010000000 Atomic positions (fractional): *1 In 0.00000000000000 0.63010657188817 0.00000000000000 114.818 2 In 0.36989342811183 0.36989342811183 0.00000000000000 114.818 3 In 0.63010657188817 0.00000000000000 0.00000000000000 114.818 *4 In 0.00000000000000 0.29340277233270 0.50000000000000 114.818 5 In 0.70659722766730 0.70659722766730 0.50000000000000 114.818 6 In 0.29340277233270 0.00000000000000 0.50000000000000 114.818 *7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *8 Te 0.33333333333333 0.66666666666667 0.50928511498590 127.600 9 Te 0.66666666666667 0.33333333333333 0.49071488501410 127.600 *10 O 0.12111064743844 0.20643863176442 0.77872037731718 15.999 11 O 0.79356136823558 0.91467201567402 0.77872037731718 15.999 12 O 0.08532798432598 0.87888935256156 0.77872037731718 15.999 13 O 0.87888935256156 0.08532798432598 0.22127962268282 15.999 14 O 0.20643863176442 0.12111064743844 0.22127962268282 15.999 15 O 0.91467201567402 0.79356136823558 0.22127962268282 15.999 *16 O 0.41016364505821 0.87201328034109 0.73465379800679 15.999 17 O 0.12798671965891 0.53815036471712 0.73465379800679 15.999 18 O 0.46184963528288 0.58983635494179 0.73465379800679 15.999 19 O 0.58983635494179 0.46184963528288 0.26534620199321 15.999 20 O 0.87201328034109 0.41016364505821 0.26534620199321 15.999 21 O 0.53815036471712 0.12798671965891 0.26534620199321 15.999 *22 O 0.23861253783431 0.45928136992729 0.28396377098869 15.999 23 O 0.54071863007271 0.77933116790702 0.28396377098869 15.999 24 O 0.22066883209298 0.76138746216569 0.28396377098869 15.999 25 O 0.76138746216569 0.22066883209298 0.71603622901131 15.999 26 O 0.45928136992729 0.23861253783431 0.71603622901131 15.999 27 O 0.77933116790702 0.54071863007271 0.71603622901131 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.945853930416511 0.000000000000000 0.000000000000000 b -4.472926965208256 7.747336762285566 0.000000000000000 c 0.000000000000000 0.000000000000000 4.846474010000000 Atomic positions (fractional): *1 In 0.00000000000000 0.63010657188817 0.00000000000000 114.818 > 1 2 In 0.36989342811183 0.36989342811183 0.00000000000000 114.818 > 2 3 In 0.63010657188817 0.00000000000000 0.00000000000000 114.818 > 3 *4 In 0.00000000000000 0.29340277233270 0.50000000000000 114.818 > 4 5 In 0.70659722766730 0.70659722766730 0.50000000000000 114.818 > 5 6 In 0.29340277233270 0.00000000000000 0.50000000000000 114.818 > 6 *7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 7 *8 Te 0.33333333333333 0.66666666666667 0.50928511498590 127.600 > 8 9 Te 0.66666666666667 0.33333333333333 0.49071488501410 127.600 > 9 *10 O 0.12111064743844 0.20643863176442 0.77872037731718 15.999 > 10 11 O 0.79356136823558 0.91467201567402 0.77872037731718 15.999 > 11 12 O 0.08532798432598 0.87888935256156 0.77872037731718 15.999 > 12 13 O 0.87888935256156 0.08532798432598 0.22127962268282 15.999 > 13 14 O 0.20643863176442 0.12111064743844 0.22127962268282 15.999 > 14 15 O 0.91467201567402 0.79356136823558 0.22127962268282 15.999 > 15 *16 O 0.41016364505821 0.87201328034109 0.73465379800679 15.999 > 16 17 O 0.12798671965891 0.53815036471712 0.73465379800679 15.999 > 17 18 O 0.46184963528288 0.58983635494179 0.73465379800679 15.999 > 18 19 O 0.58983635494179 0.46184963528288 0.26534620199321 15.999 > 19 20 O 0.87201328034109 0.41016364505821 0.26534620199321 15.999 > 20 21 O 0.53815036471712 0.12798671965891 0.26534620199321 15.999 > 21 *22 O 0.23861253783431 0.45928136992729 0.28396377098869 15.999 > 22 23 O 0.54071863007271 0.77933116790702 0.28396377098869 15.999 > 23 24 O 0.22066883209298 0.76138746216569 0.28396377098869 15.999 > 24 25 O 0.76138746216569 0.22066883209298 0.71603622901131 15.999 > 25 26 O 0.45928136992729 0.23861253783431 0.71603622901131 15.999 > 26 27 O 0.77933116790702 0.54071863007271 0.71603622901131 15.999 > 27 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.945853930416511 0.000000000000000 0.000000000000000 b -4.472926965208256 7.747336762285566 0.000000000000000 c 0.000000000000000 0.000000000000000 9.692948019999999 Atomic positions (fractional): *1 In 0.00000000000000 0.63010657188817 0.00000000000000 114.818 > 1 2 In 0.00000000000000 0.63010657188817 0.50000000000000 114.818 > 1 3 In 0.36989342811183 0.36989342811183 0.00000000000000 114.818 > 2 4 In 0.36989342811183 0.36989342811183 0.50000000000000 114.818 > 2 5 In 0.63010657188817 0.00000000000000 0.00000000000000 114.818 > 3 6 In 0.63010657188817 0.00000000000000 0.50000000000000 114.818 > 3 *7 In 0.00000000000000 0.29340277233270 0.25000000000000 114.818 > 4 8 In 0.00000000000000 0.29340277233270 0.75000000000000 114.818 > 4 9 In 0.70659722766730 0.70659722766730 0.25000000000000 114.818 > 5 10 In 0.70659722766730 0.70659722766730 0.75000000000000 114.818 > 5 11 In 0.29340277233270 0.00000000000000 0.25000000000000 114.818 > 6 12 In 0.29340277233270 0.00000000000000 0.75000000000000 114.818 > 6 *13 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 7 14 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 7 *15 Te 0.33333333333333 0.66666666666667 0.25464255749295 127.600 > 8 16 Te 0.33333333333333 0.66666666666667 0.75464255749295 127.600 > 8 17 Te 0.66666666666667 0.33333333333333 0.24535744250705 127.600 > 9 18 Te 0.66666666666667 0.33333333333333 0.74535744250705 127.600 > 9 *19 O 0.12111064743844 0.20643863176442 0.38936018865859 15.999 > 10 20 O 0.12111064743844 0.20643863176442 0.88936018865859 15.999 > 10 21 O 0.79356136823558 0.91467201567402 0.38936018865859 15.999 > 11 22 O 0.79356136823558 0.91467201567402 0.88936018865859 15.999 > 11 23 O 0.08532798432598 0.87888935256156 0.38936018865859 15.999 > 12 24 O 0.08532798432598 0.87888935256156 0.88936018865859 15.999 > 12 25 O 0.87888935256156 0.08532798432598 0.11063981134141 15.999 > 13 26 O 0.87888935256156 0.08532798432598 0.61063981134141 15.999 > 13 27 O 0.20643863176442 0.12111064743844 0.11063981134141 15.999 > 14 28 O 0.20643863176442 0.12111064743844 0.61063981134141 15.999 > 14 29 O 0.91467201567402 0.79356136823558 0.11063981134141 15.999 > 15 30 O 0.91467201567402 0.79356136823558 0.61063981134141 15.999 > 15 *31 O 0.41016364505821 0.87201328034109 0.36732689900340 15.999 > 16 32 O 0.41016364505821 0.87201328034109 0.86732689900340 15.999 > 16 33 O 0.12798671965891 0.53815036471712 0.36732689900340 15.999 > 17 34 O 0.12798671965891 0.53815036471712 0.86732689900340 15.999 > 17 35 O 0.46184963528288 0.58983635494179 0.36732689900340 15.999 > 18 36 O 0.46184963528288 0.58983635494179 0.86732689900340 15.999 > 18 37 O 0.58983635494179 0.46184963528288 0.13267310099660 15.999 > 19 38 O 0.58983635494179 0.46184963528288 0.63267310099660 15.999 > 19 39 O 0.87201328034109 0.41016364505821 0.13267310099660 15.999 > 20 40 O 0.87201328034109 0.41016364505821 0.63267310099660 15.999 > 20 41 O 0.53815036471712 0.12798671965891 0.13267310099660 15.999 > 21 42 O 0.53815036471712 0.12798671965891 0.63267310099660 15.999 > 21 *43 O 0.23861253783431 0.45928136992729 0.14198188549434 15.999 > 22 44 O 0.23861253783431 0.45928136992729 0.64198188549434 15.999 > 22 45 O 0.54071863007271 0.77933116790702 0.14198188549434 15.999 > 23 46 O 0.54071863007271 0.77933116790702 0.64198188549434 15.999 > 23 47 O 0.22066883209298 0.76138746216569 0.14198188549434 15.999 > 24 48 O 0.22066883209298 0.76138746216569 0.64198188549434 15.999 > 24 49 O 0.76138746216569 0.22066883209298 0.35801811450566 15.999 > 25 50 O 0.76138746216569 0.22066883209298 0.85801811450566 15.999 > 25 51 O 0.45928136992729 0.23861253783431 0.35801811450566 15.999 > 26 52 O 0.45928136992729 0.23861253783431 0.85801811450566 15.999 > 26 53 O 0.77933116790702 0.54071863007271 0.35801811450566 15.999 > 27 54 O 0.77933116790702 0.54071863007271 0.85801811450566 15.999 > 27 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6150722 -0.0000000 0.0000000 -0.0000000 4.6150722 0.0000000 0.0000000 0.0000000 4.5165657 -------------------------- Born effective charges -------------------------- 1 In 3.6343124 0.0421782 0.0276815 0.0421782 3.5856092 0.0159819 0.3278417 0.1892795 3.7724080 2 In 3.6343124 -0.0421782 -0.0276815 -0.0421782 3.5856092 0.0159819 -0.3278417 0.1892795 3.7724080 3 In 3.5612576 -0.0000000 0.0000000 -0.0000000 3.6586640 -0.0319638 0.0000000 -0.3785590 3.7724080 4 In 3.5604373 -0.0500263 0.0108581 -0.0500263 3.6182027 0.0062689 0.3936959 0.2273004 3.0357005 5 In 3.5604373 0.0500263 -0.0108581 0.0500263 3.6182027 0.0062689 -0.3936959 0.2273004 3.0357005 6 In 3.6470854 0.0000000 0.0000000 -0.0000000 3.5315546 -0.0125378 0.0000000 -0.4546009 3.0357005 7 Te 5.1683214 0.0000000 -0.0000000 -0.0000000 5.1683214 -0.0000000 0.0000000 0.0000000 4.6705640 8 Te 5.2331442 0.2161299 -0.0000000 -0.2161300 5.2331442 -0.0000000 0.0000000 0.0000000 4.4096976 9 Te 5.2331442 -0.2161299 -0.0000000 0.2161300 5.2331442 -0.0000000 0.0000000 0.0000000 4.4096976 10 O -1.8188652 -0.1155861 -0.4386589 -0.0876371 -2.3218134 0.4904413 -0.4143731 0.4775661 -1.9263095 11 O -2.2840745 -0.1809517 -0.2054051 -0.1530027 -1.8566041 -0.6251104 -0.2063978 -0.5976406 -1.9263095 12 O -2.1080781 0.2546142 0.6440640 0.2825632 -2.0326004 0.1346691 0.6207709 0.1200746 -1.9263095 13 O -2.2840745 0.1809517 0.2054051 0.1530027 -1.8566041 -0.6251104 0.2063978 -0.5976406 -1.9263095 14 O -2.1080781 -0.2546142 -0.6440640 -0.2825632 -2.0326004 0.1346691 -0.6207709 0.1200746 -1.9263095 15 O -1.8188652 0.1155861 0.4386589 0.0876371 -2.3218134 0.4904413 0.4143731 0.4775661 -1.9263095 16 O -1.7961618 0.0036170 -0.4439604 0.1216355 -2.3333571 -0.5622218 -0.3842621 -0.5964933 -1.8624995 17 O -2.1448223 -0.3229348 0.7088785 -0.2049162 -1.9846966 -0.1033701 0.7087094 -0.0345341 -1.8624995 18 O -2.2532942 0.1422900 -0.2649181 0.2603085 -1.8762247 0.6655919 -0.3244473 0.6310273 -1.8624995 19 O -2.1448223 0.3229348 -0.7088785 0.2049162 -1.9846966 -0.1033701 -0.7087094 -0.0345341 -1.8624995 20 O -2.2532942 -0.1422900 0.2649181 -0.2603085 -1.8762247 0.6655919 0.3244473 0.6310273 -1.8624995 21 O -1.7961618 -0.0036170 0.4439604 -0.1216355 -2.3333571 -0.5622218 0.3842621 -0.5964933 -1.8624995 22 O -1.8148232 -0.0709057 0.5056344 0.0064038 -2.3257968 -0.4973649 0.5110324 -0.5131880 -1.8635717 23 O -2.2259835 -0.2437873 0.1779134 -0.1664779 -1.9146364 0.6865747 0.1889176 0.6991610 -1.8635717 24 O -2.1701232 0.1987288 -0.6835478 0.2760383 -1.9704967 -0.1892098 -0.6999501 -0.1859730 -1.8635717 25 O -2.2259835 0.2437873 -0.1779134 0.1664779 -1.9146364 0.6865747 -0.1889176 0.6991610 -1.8635717 26 O -2.1701232 -0.1987288 0.6835478 -0.2760383 -1.9704967 -0.1892098 0.6999501 -0.1859730 -1.8635717 27 O -1.8148232 0.0709057 -0.5056344 -0.0064038 -2.3257968 -0.4973649 -0.5110324 -0.5131880 -1.8635717 ---------------------------------------------------------------------------- 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: 162/162 Permutation basis: 6642/6642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1150 Number of blocks in projector: 542 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: 524 Use submatrix version of eigh solver. (1) Block: 524 / 524 (2) Block: 250 / 524 (2) 231 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 505 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 146 Use standard eigh solver. Tree of FC basis block matrices: - (1150, 1108), data: False |-- (146, 139), data: True |-- (480, 464), data: True |-- (524, 505), data: False |-- (524, 505), data: False |-- (524, 14), data: (524, 33) @ (33, 14) |-- (274, 260), data: True |-- (250, 231), data: True ----- Solver_atoms: 1 -- 54 / 54 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 0.246 Solver_block: 200 / 560 - Time: 0.225 Solver_block: 300 / 560 - Time: 0.221 Solver_block: 400 / 560 - Time: 0.220 Solver_block: 500 / 560 - Time: 0.221 Solver_block: 560 / 560 - Time: 0.149 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.304 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 162/162 Permutation basis: 6642/6642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1150 Number of blocks in projector: 542 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: 524 Use submatrix version of eigh solver. (1) Block: 524 / 524 (2) Block: 250 / 524 (2) 231 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 505 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 146 Use standard eigh solver. Tree of FC basis block matrices: - (1150, 1108), data: False |-- (146, 139), data: True |-- (480, 464), data: True |-- (524, 505), data: False |-- (524, 505), data: False |-- (524, 14), data: (524, 33) @ (33, 14) |-- (274, 260), data: True |-- (250, 231), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:36:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:36:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.945853930416511 0.000000000000000 0.000000000000000 b -4.472926965208256 7.747336762285566 0.000000000000000 c 0.000000000000000 0.000000000000000 4.846474010000000 Atomic positions (fractional): 1 In 0.00000000000000 0.63010657188817 0.00000000000000 114.818 2 In 0.36989342811183 0.36989342811183 0.00000000000000 114.818 3 In 0.63010657188817 0.00000000000000 0.00000000000000 114.818 4 In 0.00000000000000 0.29340277233270 0.50000000000000 114.818 5 In 0.70659722766730 0.70659722766730 0.50000000000000 114.818 6 In 0.29340277233270 0.00000000000000 0.50000000000000 114.818 7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 8 Te 0.33333333333333 0.66666666666667 0.50928511498590 127.600 9 Te 0.66666666666667 0.33333333333333 0.49071488501410 127.600 10 O 0.12111064743844 0.20643863176442 0.77872037731718 15.999 11 O 0.79356136823558 0.91467201567402 0.77872037731718 15.999 12 O 0.08532798432598 0.87888935256156 0.77872037731718 15.999 13 O 0.87888935256156 0.08532798432598 0.22127962268282 15.999 14 O 0.20643863176442 0.12111064743844 0.22127962268282 15.999 15 O 0.91467201567402 0.79356136823558 0.22127962268282 15.999 16 O 0.41016364505821 0.87201328034109 0.73465379800679 15.999 17 O 0.12798671965891 0.53815036471712 0.73465379800679 15.999 18 O 0.46184963528288 0.58983635494179 0.73465379800679 15.999 19 O 0.58983635494179 0.46184963528288 0.26534620199321 15.999 20 O 0.87201328034109 0.41016364505821 0.26534620199321 15.999 21 O 0.53815036471712 0.12798671965891 0.26534620199321 15.999 22 O 0.23861253783431 0.45928136992729 0.28396377098869 15.999 23 O 0.54071863007271 0.77933116790702 0.28396377098869 15.999 24 O 0.22066883209298 0.76138746216569 0.28396377098869 15.999 25 O 0.76138746216569 0.22066883209298 0.71603622901131 15.999 26 O 0.45928136992729 0.23861253783431 0.71603622901131 15.999 27 O 0.77933116790702 0.54071863007271 0.71603622901131 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.945853930416511 0.000000000000000 0.000000000000000 b -4.472926965208256 7.747336762285566 0.000000000000000 c 0.000000000000000 0.000000000000000 9.692948019999999 Atomic positions (fractional): 1 In 0.00000000000000 0.63010657188817 0.00000000000000 114.818 > 1 2 In 0.00000000000000 0.63010657188817 0.50000000000000 114.818 > 1 3 In 0.36989342811183 0.36989342811183 0.00000000000000 114.818 > 3 4 In 0.36989342811183 0.36989342811183 0.50000000000000 114.818 > 3 5 In 0.63010657188817 0.00000000000000 0.00000000000000 114.818 > 5 6 In 0.63010657188817 0.00000000000000 0.50000000000000 114.818 > 5 7 In 0.00000000000000 0.29340277233270 0.25000000000000 114.818 > 7 8 In 0.00000000000000 0.29340277233270 0.75000000000000 114.818 > 7 9 In 0.70659722766730 0.70659722766730 0.25000000000000 114.818 > 9 10 In 0.70659722766730 0.70659722766730 0.75000000000000 114.818 > 9 11 In 0.29340277233270 0.00000000000000 0.25000000000000 114.818 > 11 12 In 0.29340277233270 0.00000000000000 0.75000000000000 114.818 > 11 13 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 13 14 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 13 15 Te 0.33333333333333 0.66666666666667 0.25464255749295 127.600 > 15 16 Te 0.33333333333333 0.66666666666667 0.75464255749295 127.600 > 15 17 Te 0.66666666666667 0.33333333333333 0.24535744250705 127.600 > 17 18 Te 0.66666666666667 0.33333333333333 0.74535744250705 127.600 > 17 19 O 0.12111064743844 0.20643863176442 0.38936018865859 15.999 > 19 20 O 0.12111064743844 0.20643863176442 0.88936018865859 15.999 > 19 21 O 0.79356136823558 0.91467201567402 0.38936018865859 15.999 > 21 22 O 0.79356136823558 0.91467201567402 0.88936018865859 15.999 > 21 23 O 0.08532798432598 0.87888935256156 0.38936018865859 15.999 > 23 24 O 0.08532798432598 0.87888935256156 0.88936018865859 15.999 > 23 25 O 0.87888935256156 0.08532798432598 0.11063981134141 15.999 > 25 26 O 0.87888935256156 0.08532798432598 0.61063981134141 15.999 > 25 27 O 0.20643863176442 0.12111064743844 0.11063981134141 15.999 > 27 28 O 0.20643863176442 0.12111064743844 0.61063981134141 15.999 > 27 29 O 0.91467201567402 0.79356136823558 0.11063981134141 15.999 > 29 30 O 0.91467201567402 0.79356136823558 0.61063981134141 15.999 > 29 31 O 0.41016364505821 0.87201328034109 0.36732689900340 15.999 > 31 32 O 0.41016364505821 0.87201328034109 0.86732689900340 15.999 > 31 33 O 0.12798671965891 0.53815036471712 0.36732689900340 15.999 > 33 34 O 0.12798671965891 0.53815036471712 0.86732689900340 15.999 > 33 35 O 0.46184963528288 0.58983635494179 0.36732689900340 15.999 > 35 36 O 0.46184963528288 0.58983635494179 0.86732689900340 15.999 > 35 37 O 0.58983635494179 0.46184963528288 0.13267310099660 15.999 > 37 38 O 0.58983635494179 0.46184963528288 0.63267310099660 15.999 > 37 39 O 0.87201328034109 0.41016364505821 0.13267310099660 15.999 > 39 40 O 0.87201328034109 0.41016364505821 0.63267310099660 15.999 > 39 41 O 0.53815036471712 0.12798671965891 0.13267310099660 15.999 > 41 42 O 0.53815036471712 0.12798671965891 0.63267310099660 15.999 > 41 43 O 0.23861253783431 0.45928136992729 0.14198188549434 15.999 > 43 44 O 0.23861253783431 0.45928136992729 0.64198188549434 15.999 > 43 45 O 0.54071863007271 0.77933116790702 0.14198188549434 15.999 > 45 46 O 0.54071863007271 0.77933116790702 0.64198188549434 15.999 > 45 47 O 0.22066883209298 0.76138746216569 0.14198188549434 15.999 > 47 48 O 0.22066883209298 0.76138746216569 0.64198188549434 15.999 > 47 49 O 0.76138746216569 0.22066883209298 0.35801811450566 15.999 > 49 50 O 0.76138746216569 0.22066883209298 0.85801811450566 15.999 > 49 51 O 0.45928136992729 0.23861253783431 0.35801811450566 15.999 > 51 52 O 0.45928136992729 0.23861253783431 0.85801811450566 15.999 > 51 53 O 0.77933116790702 0.54071863007271 0.35801811450566 15.999 > 53 54 O 0.77933116790702 0.54071863007271 0.85801811450566 15.999 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6150722 -0.0000000 0.0000000 -0.0000000 4.6150722 0.0000000 0.0000000 0.0000000 4.5165657 -------------------------- Born effective charges -------------------------- 1 In 3.6343124 0.0421782 0.0276815 0.0421782 3.5856092 0.0159819 0.3278417 0.1892795 3.7724080 2 In 3.6343124 -0.0421782 -0.0276815 -0.0421782 3.5856092 0.0159819 -0.3278417 0.1892795 3.7724080 3 In 3.5612576 -0.0000000 0.0000000 -0.0000000 3.6586640 -0.0319638 0.0000000 -0.3785590 3.7724080 4 In 3.5604373 -0.0500263 0.0108581 -0.0500263 3.6182027 0.0062689 0.3936959 0.2273004 3.0357005 5 In 3.5604373 0.0500263 -0.0108581 0.0500263 3.6182027 0.0062689 -0.3936959 0.2273004 3.0357005 6 In 3.6470854 0.0000000 0.0000000 -0.0000000 3.5315546 -0.0125378 0.0000000 -0.4546009 3.0357005 7 Te 5.1683214 0.0000000 -0.0000000 -0.0000000 5.1683214 -0.0000000 0.0000000 0.0000000 4.6705640 8 Te 5.2331442 0.2161299 -0.0000000 -0.2161300 5.2331442 -0.0000000 0.0000000 0.0000000 4.4096976 9 Te 5.2331442 -0.2161299 -0.0000000 0.2161300 5.2331442 -0.0000000 0.0000000 0.0000000 4.4096976 10 O -1.8188652 -0.1155861 -0.4386589 -0.0876371 -2.3218134 0.4904413 -0.4143731 0.4775661 -1.9263095 11 O -2.2840745 -0.1809517 -0.2054051 -0.1530027 -1.8566041 -0.6251104 -0.2063978 -0.5976406 -1.9263095 12 O -2.1080781 0.2546142 0.6440640 0.2825632 -2.0326004 0.1346691 0.6207709 0.1200746 -1.9263095 13 O -2.2840745 0.1809517 0.2054051 0.1530027 -1.8566041 -0.6251104 0.2063978 -0.5976406 -1.9263095 14 O -2.1080781 -0.2546142 -0.6440640 -0.2825632 -2.0326004 0.1346691 -0.6207709 0.1200746 -1.9263095 15 O -1.8188652 0.1155861 0.4386589 0.0876371 -2.3218134 0.4904413 0.4143731 0.4775661 -1.9263095 16 O -1.7961618 0.0036170 -0.4439604 0.1216355 -2.3333571 -0.5622218 -0.3842621 -0.5964933 -1.8624995 17 O -2.1448223 -0.3229348 0.7088785 -0.2049162 -1.9846966 -0.1033701 0.7087094 -0.0345341 -1.8624995 18 O -2.2532942 0.1422900 -0.2649181 0.2603085 -1.8762247 0.6655919 -0.3244473 0.6310273 -1.8624995 19 O -2.1448223 0.3229348 -0.7088785 0.2049162 -1.9846966 -0.1033701 -0.7087094 -0.0345341 -1.8624995 20 O -2.2532942 -0.1422900 0.2649181 -0.2603085 -1.8762247 0.6655919 0.3244473 0.6310273 -1.8624995 21 O -1.7961618 -0.0036170 0.4439604 -0.1216355 -2.3333571 -0.5622218 0.3842621 -0.5964933 -1.8624995 22 O -1.8148232 -0.0709057 0.5056344 0.0064038 -2.3257968 -0.4973649 0.5110324 -0.5131880 -1.8635717 23 O -2.2259835 -0.2437873 0.1779134 -0.1664779 -1.9146364 0.6865747 0.1889176 0.6991610 -1.8635717 24 O -2.1701232 0.1987288 -0.6835478 0.2760383 -1.9704967 -0.1892098 -0.6999501 -0.1859730 -1.8635717 25 O -2.2259835 0.2437873 -0.1779134 0.1664779 -1.9146364 0.6865747 -0.1889176 0.6991610 -1.8635717 26 O -2.1701232 -0.1987288 0.6835478 -0.2760383 -1.9704967 -0.1892098 0.6999501 -0.1859730 -1.8635717 27 O -1.8148232 0.0709057 -0.5056344 -0.0064038 -2.3257968 -0.4973649 -0.5110324 -0.5131880 -1.8635717 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 15, 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[ 19, 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[ 31, 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[ 43, 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: 0.00000015 (xzx) 0.00000015 (xzx) 0.00000015 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:36:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:36:13]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.945853930416511 0.000000000000000 0.000000000000000 b -4.472926965208256 7.747336762285566 0.000000000000000 c 0.000000000000000 0.000000000000000 4.846474010000000 Atomic positions (fractional): 1 In 0.00000000000000 0.63010657188817 0.00000000000000 114.818 2 In 0.36989342811183 0.36989342811183 0.00000000000000 114.818 3 In 0.63010657188817 0.00000000000000 0.00000000000000 114.818 4 In 0.00000000000000 0.29340277233270 0.50000000000000 114.818 5 In 0.70659722766730 0.70659722766730 0.50000000000000 114.818 6 In 0.29340277233270 0.00000000000000 0.50000000000000 114.818 7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 8 Te 0.33333333333333 0.66666666666667 0.50928511498590 127.600 9 Te 0.66666666666667 0.33333333333333 0.49071488501410 127.600 10 O 0.12111064743844 0.20643863176442 0.77872037731718 15.999 11 O 0.79356136823558 0.91467201567402 0.77872037731718 15.999 12 O 0.08532798432598 0.87888935256156 0.77872037731718 15.999 13 O 0.87888935256156 0.08532798432598 0.22127962268282 15.999 14 O 0.20643863176442 0.12111064743844 0.22127962268282 15.999 15 O 0.91467201567402 0.79356136823558 0.22127962268282 15.999 16 O 0.41016364505821 0.87201328034109 0.73465379800679 15.999 17 O 0.12798671965891 0.53815036471712 0.73465379800679 15.999 18 O 0.46184963528288 0.58983635494179 0.73465379800679 15.999 19 O 0.58983635494179 0.46184963528288 0.26534620199321 15.999 20 O 0.87201328034109 0.41016364505821 0.26534620199321 15.999 21 O 0.53815036471712 0.12798671965891 0.26534620199321 15.999 22 O 0.23861253783431 0.45928136992729 0.28396377098869 15.999 23 O 0.54071863007271 0.77933116790702 0.28396377098869 15.999 24 O 0.22066883209298 0.76138746216569 0.28396377098869 15.999 25 O 0.76138746216569 0.22066883209298 0.71603622901131 15.999 26 O 0.45928136992729 0.23861253783431 0.71603622901131 15.999 27 O 0.77933116790702 0.54071863007271 0.71603622901131 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.945853930416511 0.000000000000000 0.000000000000000 b -4.472926965208256 7.747336762285566 0.000000000000000 c 0.000000000000000 0.000000000000000 9.692948019999999 Atomic positions (fractional): 1 In 0.00000000000000 0.63010657188817 0.00000000000000 114.818 > 1 2 In 0.00000000000000 0.63010657188817 0.50000000000000 114.818 > 1 3 In 0.36989342811183 0.36989342811183 0.00000000000000 114.818 > 3 4 In 0.36989342811183 0.36989342811183 0.50000000000000 114.818 > 3 5 In 0.63010657188817 0.00000000000000 0.00000000000000 114.818 > 5 6 In 0.63010657188817 0.00000000000000 0.50000000000000 114.818 > 5 7 In 0.00000000000000 0.29340277233270 0.25000000000000 114.818 > 7 8 In 0.00000000000000 0.29340277233270 0.75000000000000 114.818 > 7 9 In 0.70659722766730 0.70659722766730 0.25000000000000 114.818 > 9 10 In 0.70659722766730 0.70659722766730 0.75000000000000 114.818 > 9 11 In 0.29340277233270 0.00000000000000 0.25000000000000 114.818 > 11 12 In 0.29340277233270 0.00000000000000 0.75000000000000 114.818 > 11 13 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 13 14 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 13 15 Te 0.33333333333333 0.66666666666667 0.25464255749295 127.600 > 15 16 Te 0.33333333333333 0.66666666666667 0.75464255749295 127.600 > 15 17 Te 0.66666666666667 0.33333333333333 0.24535744250705 127.600 > 17 18 Te 0.66666666666667 0.33333333333333 0.74535744250705 127.600 > 17 19 O 0.12111064743844 0.20643863176442 0.38936018865859 15.999 > 19 20 O 0.12111064743844 0.20643863176442 0.88936018865859 15.999 > 19 21 O 0.79356136823558 0.91467201567402 0.38936018865859 15.999 > 21 22 O 0.79356136823558 0.91467201567402 0.88936018865859 15.999 > 21 23 O 0.08532798432598 0.87888935256156 0.38936018865859 15.999 > 23 24 O 0.08532798432598 0.87888935256156 0.88936018865859 15.999 > 23 25 O 0.87888935256156 0.08532798432598 0.11063981134141 15.999 > 25 26 O 0.87888935256156 0.08532798432598 0.61063981134141 15.999 > 25 27 O 0.20643863176442 0.12111064743844 0.11063981134141 15.999 > 27 28 O 0.20643863176442 0.12111064743844 0.61063981134141 15.999 > 27 29 O 0.91467201567402 0.79356136823558 0.11063981134141 15.999 > 29 30 O 0.91467201567402 0.79356136823558 0.61063981134141 15.999 > 29 31 O 0.41016364505821 0.87201328034109 0.36732689900340 15.999 > 31 32 O 0.41016364505821 0.87201328034109 0.86732689900340 15.999 > 31 33 O 0.12798671965891 0.53815036471712 0.36732689900340 15.999 > 33 34 O 0.12798671965891 0.53815036471712 0.86732689900340 15.999 > 33 35 O 0.46184963528288 0.58983635494179 0.36732689900340 15.999 > 35 36 O 0.46184963528288 0.58983635494179 0.86732689900340 15.999 > 35 37 O 0.58983635494179 0.46184963528288 0.13267310099660 15.999 > 37 38 O 0.58983635494179 0.46184963528288 0.63267310099660 15.999 > 37 39 O 0.87201328034109 0.41016364505821 0.13267310099660 15.999 > 39 40 O 0.87201328034109 0.41016364505821 0.63267310099660 15.999 > 39 41 O 0.53815036471712 0.12798671965891 0.13267310099660 15.999 > 41 42 O 0.53815036471712 0.12798671965891 0.63267310099660 15.999 > 41 43 O 0.23861253783431 0.45928136992729 0.14198188549434 15.999 > 43 44 O 0.23861253783431 0.45928136992729 0.64198188549434 15.999 > 43 45 O 0.54071863007271 0.77933116790702 0.14198188549434 15.999 > 45 46 O 0.54071863007271 0.77933116790702 0.64198188549434 15.999 > 45 47 O 0.22066883209298 0.76138746216569 0.14198188549434 15.999 > 47 48 O 0.22066883209298 0.76138746216569 0.64198188549434 15.999 > 47 49 O 0.76138746216569 0.22066883209298 0.35801811450566 15.999 > 49 50 O 0.76138746216569 0.22066883209298 0.85801811450566 15.999 > 49 51 O 0.45928136992729 0.23861253783431 0.35801811450566 15.999 > 51 52 O 0.45928136992729 0.23861253783431 0.85801811450566 15.999 > 51 53 O 0.77933116790702 0.54071863007271 0.35801811450566 15.999 > 53 54 O 0.77933116790702 0.54071863007271 0.85801811450566 15.999 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6150722 -0.0000000 0.0000000 -0.0000000 4.6150722 0.0000000 0.0000000 0.0000000 4.5165657 -------------------------- Born effective charges -------------------------- 1 In 3.6343124 0.0421782 0.0276815 0.0421782 3.5856092 0.0159819 0.3278417 0.1892795 3.7724080 2 In 3.6343124 -0.0421782 -0.0276815 -0.0421782 3.5856092 0.0159819 -0.3278417 0.1892795 3.7724080 3 In 3.5612576 -0.0000000 0.0000000 -0.0000000 3.6586640 -0.0319638 0.0000000 -0.3785590 3.7724080 4 In 3.5604373 -0.0500263 0.0108581 -0.0500263 3.6182027 0.0062689 0.3936959 0.2273004 3.0357005 5 In 3.5604373 0.0500263 -0.0108581 0.0500263 3.6182027 0.0062689 -0.3936959 0.2273004 3.0357005 6 In 3.6470854 0.0000000 0.0000000 -0.0000000 3.5315546 -0.0125378 0.0000000 -0.4546009 3.0357005 7 Te 5.1683214 0.0000000 -0.0000000 -0.0000000 5.1683214 -0.0000000 0.0000000 0.0000000 4.6705640 8 Te 5.2331442 0.2161299 -0.0000000 -0.2161300 5.2331442 -0.0000000 0.0000000 0.0000000 4.4096976 9 Te 5.2331442 -0.2161299 -0.0000000 0.2161300 5.2331442 -0.0000000 0.0000000 0.0000000 4.4096976 10 O -1.8188652 -0.1155861 -0.4386589 -0.0876371 -2.3218134 0.4904413 -0.4143731 0.4775661 -1.9263095 11 O -2.2840745 -0.1809517 -0.2054051 -0.1530027 -1.8566041 -0.6251104 -0.2063978 -0.5976406 -1.9263095 12 O -2.1080781 0.2546142 0.6440640 0.2825632 -2.0326004 0.1346691 0.6207709 0.1200746 -1.9263095 13 O -2.2840745 0.1809517 0.2054051 0.1530027 -1.8566041 -0.6251104 0.2063978 -0.5976406 -1.9263095 14 O -2.1080781 -0.2546142 -0.6440640 -0.2825632 -2.0326004 0.1346691 -0.6207709 0.1200746 -1.9263095 15 O -1.8188652 0.1155861 0.4386589 0.0876371 -2.3218134 0.4904413 0.4143731 0.4775661 -1.9263095 16 O -1.7961618 0.0036170 -0.4439604 0.1216355 -2.3333571 -0.5622218 -0.3842621 -0.5964933 -1.8624995 17 O -2.1448223 -0.3229348 0.7088785 -0.2049162 -1.9846966 -0.1033701 0.7087094 -0.0345341 -1.8624995 18 O -2.2532942 0.1422900 -0.2649181 0.2603085 -1.8762247 0.6655919 -0.3244473 0.6310273 -1.8624995 19 O -2.1448223 0.3229348 -0.7088785 0.2049162 -1.9846966 -0.1033701 -0.7087094 -0.0345341 -1.8624995 20 O -2.2532942 -0.1422900 0.2649181 -0.2603085 -1.8762247 0.6655919 0.3244473 0.6310273 -1.8624995 21 O -1.7961618 -0.0036170 0.4439604 -0.1216355 -2.3333571 -0.5622218 0.3842621 -0.5964933 -1.8624995 22 O -1.8148232 -0.0709057 0.5056344 0.0064038 -2.3257968 -0.4973649 0.5110324 -0.5131880 -1.8635717 23 O -2.2259835 -0.2437873 0.1779134 -0.1664779 -1.9146364 0.6865747 0.1889176 0.6991610 -1.8635717 24 O -2.1701232 0.1987288 -0.6835478 0.2760383 -1.9704967 -0.1892098 -0.6999501 -0.1859730 -1.8635717 25 O -2.2259835 0.2437873 -0.1779134 0.1664779 -1.9146364 0.6865747 -0.1889176 0.6991610 -1.8635717 26 O -2.1701232 -0.1987288 0.6835478 -0.2760383 -1.9704967 -0.1892098 0.6999501 -0.1859730 -1.8635717 27 O -1.8148232 0.0709057 -0.5056344 -0.0064038 -2.3257968 -0.4973649 -0.5110324 -0.5131880 -1.8635717 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000015 (xzx) 0.00000015 (xzx) 0.00000015 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 10 ] 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: 0.60, Number of G-points: 281, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 54 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 2.886 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 -0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 -0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.247 ( -0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.150 ( 0.000 0.000 0.000) 0.000 5.150 ( 0.000 0.000 -0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 -0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.120 ( -0.000 0.000 -0.000) 0.000 6.151 ( -0.000 0.000 -0.000) 0.000 7.280 ( 0.000 0.000 -0.000) 0.000 7.280 ( 0.000 0.000 -0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 -0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 -0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 8.640 ( 0.000 0.000 0.000) 0.000 8.640 ( 0.000 0.000 0.000) 0.000 8.720 ( 0.000 -0.000 -0.000) 0.000 8.726 ( 0.000 0.000 -0.000) 0.000 8.726 ( 0.000 0.000 0.000) 0.000 8.901 ( 0.000 0.000 0.000) 0.000 8.950 ( 0.000 -0.000 -0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.852 ( 0.000 0.000 -0.000) 0.000 9.852 ( 0.000 0.000 0.000) 0.000 10.429 ( 0.000 0.000 -0.000) 0.000 12.379 ( 0.000 0.000 -0.000) 0.000 12.385 ( -0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 -0.000) 0.000 13.415 ( 0.000 0.000 -0.000) 0.000 13.415 ( 0.000 0.000 0.000) 0.000 13.588 ( 0.000 0.000 0.000) 0.000 13.866 ( 0.000 0.000 0.000) 0.000 13.866 ( 0.000 0.000 0.000) 0.000 14.674 ( 0.000 0.000 -0.000) 0.000 14.674 ( 0.000 0.000 0.000) 0.000 15.549 ( 0.000 0.000 0.000) 0.000 15.549 ( 0.000 0.000 0.000) 0.000 15.635 ( 0.000 0.000 -0.000) 0.000 15.876 ( 0.000 0.000 0.000) 0.000 16.476 ( 0.000 0.000 0.000) 0.000 16.476 ( 0.000 0.000 0.000) 0.000 16.711 ( 0.000 0.000 0.000) 0.000 17.741 ( 0.000 0.000 0.000) 0.000 17.741 ( 0.000 0.000 0.000) 0.000 18.066 ( -0.000 0.000 0.000) 0.000 18.169 ( -0.000 0.000 -0.000) 0.000 18.719 ( 0.000 0.000 0.000) 0.000 18.719 ( 0.000 0.000 0.000) 0.000 19.047 ( 0.000 0.000 0.000) 0.000 19.047 ( 0.000 0.000 0.000) 0.000 19.244 ( 0.000 0.000 0.000) 0.000 19.802 ( 0.000 0.000 -0.000) 0.000 19.802 ( 0.000 0.000 0.000) 0.000 20.529 ( 0.000 0.000 -0.000) 0.000 20.529 ( 0.000 0.000 0.000) 0.000 20.893 ( 0.000 0.000 0.000) 0.000 20.918 ( 0.000 0.000 -0.000) 0.000 21.491 ( 0.000 0.000 0.000) 0.000 21.491 ( 0.000 0.000 0.000) 0.000 22.254 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 25.681 14.827 0.646) 29.661 0.655 ( 24.312 14.037 1.004) 28.091 1.201 ( 46.776 27.006 -0.522) 54.015 2.692 ( -13.527 -7.810 -0.833) 15.642 2.768 ( -7.164 -4.136 1.435) 8.395 2.894 ( -3.246 -1.874 -0.177) 3.752 3.155 ( -5.156 -2.977 0.991) 6.035 3.270 ( 4.524 2.612 -0.454) 5.243 3.343 ( 3.858 2.228 -2.083) 4.918 3.360 ( 5.242 3.026 0.265) 6.058 3.588 ( 1.886 1.089 -0.384) 2.212 3.725 ( 3.997 2.308 0.872) 4.697 3.888 ( -7.608 -4.393 1.043) 8.847 3.949 ( -5.472 -3.159 -0.180) 6.321 4.119 ( -0.928 -0.536 -1.237) 1.636 4.309 ( 2.201 1.271 3.058) 3.976 4.403 ( 5.136 2.965 -1.418) 6.098 4.878 ( -10.403 -6.006 5.278) 13.121 5.023 ( -3.706 -2.139 -5.021) 6.597 5.156 ( -2.061 -1.190 1.445) 2.784 5.182 ( 3.578 2.066 -2.347) 4.751 5.570 ( -13.061 -7.541 0.905) 15.109 5.736 ( -3.666 -2.117 0.892) 4.326 6.061 ( -1.301 -0.751 -0.441) 1.566 6.098 ( -0.244 -0.141 -5.076) 5.084 6.187 ( 4.758 2.747 1.697) 5.751 6.402 ( 2.448 1.413 2.233) 3.602 7.227 ( -5.201 -3.003 1.627) 6.222 7.277 ( 0.972 0.561 -0.394) 1.190 7.692 ( 3.579 2.066 -4.604) 6.187 7.777 ( 3.108 1.794 4.065) 5.423 7.816 ( 8.975 5.182 -1.538) 10.477 7.951 ( 0.873 0.504 1.174) 1.547 8.080 ( -4.682 -2.703 0.206) 5.410 8.627 ( -2.507 -1.448 0.629) 2.963 8.656 ( -2.091 -1.207 -4.660) 5.248 8.677 ( 1.212 0.700 5.811) 5.977 8.744 ( -0.627 -0.362 -3.406) 3.483 8.937 ( 2.287 1.321 0.687) 2.729 8.964 ( 1.492 0.861 0.442) 1.778 9.118 ( 4.184 2.416 1.591) 5.087 9.343 ( -1.580 -0.912 -0.616) 1.926 9.871 ( 1.375 0.794 -5.063) 5.306 9.994 ( 1.444 0.833 4.067) 4.395 10.392 ( -2.929 -1.691 -0.065) 3.382 12.408 ( 2.136 1.233 -0.830) 2.602 12.419 ( 2.751 1.588 0.947) 3.314 13.072 ( -4.857 -2.804 3.520) 6.622 13.162 ( -0.759 -0.438 -6.810) 6.866 13.324 ( -2.432 -1.404 2.839) 3.994 13.698 ( 5.418 3.128 -0.809) 6.308 13.789 ( -1.755 -1.013 -1.609) 2.588 13.909 ( 2.898 1.673 2.066) 3.933 14.025 ( -0.735 -0.425 0.104) 0.855 14.692 ( 1.381 0.797 0.652) 1.723 15.250 ( 3.661 2.114 -1.401) 4.454 15.559 ( 0.708 0.409 1.308) 1.542 15.634 ( -0.230 -0.133 1.146) 1.177 15.887 ( 0.873 0.504 -0.150) 1.019 15.997 ( 1.368 0.790 -1.785) 2.383 16.468 ( -0.789 -0.455 1.240) 1.539 16.620 ( -6.366 -3.675 -0.049) 7.350 17.466 ( 4.631 2.674 1.443) 5.539 17.655 ( -5.798 -3.347 -0.079) 6.695 18.077 ( 0.964 0.557 -0.149) 1.123 18.201 ( 0.457 0.264 -24.751) 24.756 18.219 ( 2.896 1.672 22.626) 22.872 18.652 ( -4.336 -2.503 -2.008) 5.394 18.659 ( -4.389 -2.534 -2.611) 5.702 19.119 ( 4.658 2.689 3.981) 6.691 19.277 ( 2.156 1.245 2.191) 3.316 19.703 ( -3.840 -2.217 3.866) 5.883 19.747 ( -3.911 -2.258 -3.413) 5.660 20.200 ( -0.386 -0.223 -8.844) 8.856 20.523 ( -0.480 -0.277 10.327) 10.341 20.771 ( 2.881 1.664 -2.897) 4.412 20.905 ( 0.880 0.508 1.089) 1.490 20.919 ( 0.135 0.078 -0.377) 0.408 21.516 ( 1.835 1.059 0.303) 2.140 21.922 ( -1.042 -0.601 -1.180) 1.685 22.255 ( 0.110 0.064 -0.008) 0.128 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 24.361 14.065 -0.040) 28.130 1.252 ( 24.587 14.195 1.157) 28.414 2.142 ( 10.032 5.792 -1.675) 11.705 2.333 ( -9.107 -5.258 2.535) 10.817 2.624 ( 5.100 2.944 2.408) 6.362 2.745 ( -7.131 -4.117 -0.022) 8.234 3.005 ( -4.312 -2.489 0.655) 5.022 3.373 ( 1.730 0.999 -1.494) 2.494 3.405 ( 0.712 0.411 -0.413) 0.919 3.497 ( 6.699 3.868 -7.681) 10.901 3.607 ( 1.053 0.608 -1.725) 2.110 3.755 ( -2.066 -1.193 1.207) 2.674 3.864 ( 2.620 1.513 5.101) 5.931 3.953 ( 7.058 4.075 -2.583) 8.550 4.111 ( 0.778 0.449 0.002) 0.898 4.305 ( -4.096 -2.365 6.839) 8.315 4.454 ( -2.444 -1.411 -0.817) 2.938 4.596 ( -8.049 -4.647 -0.601) 9.314 4.872 ( -7.128 -4.115 2.068) 8.486 5.008 ( -20.670 -11.934 -1.687) 23.927 5.187 ( -2.016 -1.164 2.094) 3.131 5.294 ( 2.643 1.526 -4.649) 5.561 5.652 ( -2.567 -1.482 2.408) 3.819 6.036 ( -0.096 -0.055 -0.189) 0.219 6.117 ( 1.011 0.584 -6.683) 6.784 6.300 ( 3.006 1.735 5.518) 6.519 6.458 ( 1.665 0.961 -0.051) 1.924 7.105 ( -3.894 -2.248 1.042) 4.615 7.374 ( 5.757 3.324 0.111) 6.648 7.771 ( 1.300 0.751 -4.341) 4.594 7.832 ( 1.660 0.958 -0.834) 2.090 7.931 ( -0.713 -0.411 0.264) 0.864 7.972 ( -1.223 -0.706 3.180) 3.479 8.085 ( 8.500 4.907 0.232) 9.818 8.518 ( -5.688 -3.284 0.541) 6.591 8.617 ( -1.469 -0.848 -1.891) 2.540 8.698 ( -0.023 -0.013 3.266) 3.266 8.730 ( 0.284 0.164 -1.644) 1.676 8.967 ( 0.581 0.335 0.887) 1.112 9.037 ( 3.146 1.817 -0.115) 3.635 9.213 ( 2.517 1.453 0.283) 2.920 9.306 ( -0.782 -0.451 -0.202) 0.925 9.906 ( 1.158 0.669 -5.707) 5.861 10.054 ( 3.458 1.996 5.194) 6.551 10.291 ( -4.895 -2.826 -0.603) 5.684 12.467 ( 2.102 1.213 -1.156) 2.688 12.522 ( 5.450 3.147 1.944) 6.587 12.893 ( -8.530 -4.925 -0.238) 9.853 13.138 ( -0.655 -0.378 -3.630) 3.708 13.356 ( 3.921 2.264 3.828) 5.929 13.698 ( -5.331 -3.078 -4.080) 7.385 13.809 ( 3.174 1.833 1.608) 4.003 13.979 ( 2.166 1.250 1.635) 2.988 14.022 ( 0.456 0.263 -0.524) 0.743 14.732 ( 1.537 0.887 0.623) 1.881 15.355 ( 4.036 2.330 -1.693) 4.958 15.574 ( 0.158 0.091 1.666) 1.676 15.624 ( -0.302 -0.174 1.064) 1.120 15.920 ( 1.672 0.965 -0.364) 1.964 16.068 ( 4.479 2.586 -2.951) 5.954 16.405 ( -6.135 -3.542 5.863) 9.196 16.465 ( -3.590 -2.073 -3.057) 5.151 17.511 ( -4.559 -2.632 4.594) 6.987 17.574 ( 3.039 1.754 -3.838) 5.200 18.120 ( 2.504 1.446 -0.243) 2.902 18.229 ( 1.997 1.153 -7.498) 7.844 18.278 ( 1.253 0.723 5.645) 5.827 18.529 ( -5.529 -3.192 -4.765) 7.967 18.547 ( -3.484 -2.012 1.734) 4.381 19.223 ( 2.610 1.507 3.915) 4.940 19.336 ( 2.823 1.630 -0.034) 3.260 19.592 ( -4.519 -2.609 10.157) 11.420 19.641 ( -3.796 -2.192 -8.808) 9.838 20.205 ( 0.645 0.372 -8.761) 8.793 20.504 ( -0.909 -0.525 9.355) 9.414 20.840 ( 2.209 1.276 -2.870) 3.840 20.920 ( 0.121 0.070 2.009) 2.014 20.933 ( 0.967 0.558 -0.480) 1.215 21.567 ( 1.919 1.108 0.714) 2.328 21.892 ( -1.167 -0.674 -1.464) 1.990 22.258 ( 0.109 0.063 -0.025) 0.128 ======================= Grid point 3 (4/54) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -0.000 -0.000 -0.000) 0.000 1.810 ( -0.000 -0.000 -0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 -0.000) 0.000 2.647 ( 0.000 0.000 -0.000) 0.000 2.926 ( 0.000 0.000 -0.000) 0.000 3.073 ( -0.000 -0.000 -0.000) 0.000 3.331 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 -0.000) 0.000 3.726 ( -0.000 -0.000 0.000) 0.000 3.784 ( 0.000 0.000 -0.000) 0.000 3.832 ( 0.000 0.000 -0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 -0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 -0.000) 0.000 4.508 ( 0.000 0.000 -0.000) 0.000 4.697 ( -0.000 -0.000 0.000) 0.000 4.720 ( 0.000 0.000 -0.000) 0.000 5.246 ( -0.000 -0.000 -0.000) 0.000 5.264 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 -0.000) 0.000 6.041 ( 0.000 0.000 0.000) 0.000 6.127 ( 0.000 0.000 -0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.478 ( 0.000 0.000 -0.000) 0.000 7.054 ( 0.000 0.000 -0.000) 0.000 7.471 ( 0.000 0.000 0.000) 0.000 7.754 ( 0.000 0.000 -0.000) 0.000 7.885 ( 0.000 0.000 0.000) 0.000 7.890 ( 0.000 0.000 -0.000) 0.000 7.973 ( 0.000 0.000 -0.000) 0.000 8.252 ( -0.000 -0.000 -0.000) 0.000 8.390 ( 0.000 0.000 -0.000) 0.000 8.595 ( 0.000 0.000 -0.000) 0.000 8.698 ( 0.000 0.000 -0.000) 0.000 8.736 ( 0.000 0.000 0.000) 0.000 8.975 ( 0.000 0.000 -0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 9.234 ( 0.000 0.000 -0.000) 0.000 9.307 ( 0.000 0.000 0.000) 0.000 9.921 ( 0.000 0.000 -0.000) 0.000 10.154 ( 0.000 0.000 0.000) 0.000 10.171 ( -0.000 -0.000 -0.000) 0.000 12.495 ( 0.000 0.000 -0.000) 0.000 12.677 ( 0.000 0.000 0.000) 0.000 12.696 ( 0.000 0.000 0.000) 0.000 13.131 ( 0.000 0.000 0.000) 0.000 13.449 ( 0.000 0.000 -0.000) 0.000 13.585 ( 0.000 0.000 -0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 14.005 ( 0.000 0.000 0.000) 0.000 14.032 ( 0.000 0.000 -0.000) 0.000 14.754 ( 0.000 0.000 0.000) 0.000 15.412 ( 0.000 0.000 -0.000) 0.000 15.569 ( 0.000 0.000 -0.000) 0.000 15.624 ( 0.000 0.000 0.000) 0.000 15.948 ( 0.000 0.000 0.000) 0.000 16.210 ( -0.000 -0.000 0.000) 0.000 16.227 ( 0.000 0.000 -0.000) 0.000 16.427 ( 0.000 0.000 -0.000) 0.000 17.450 ( 0.000 0.000 -0.000) 0.000 17.612 ( 0.000 0.000 0.000) 0.000 18.169 ( -0.000 -0.000 -0.000) 0.000 18.276 ( 0.000 0.000 0.000) 0.000 18.282 ( 0.000 0.000 -0.000) 0.000 18.433 ( 0.000 0.000 0.000) 0.000 18.502 ( 0.000 0.000 -0.000) 0.000 19.244 ( 0.000 0.000 0.000) 0.000 19.401 ( 0.000 0.000 -0.000) 0.000 19.511 ( 0.000 0.000 -0.000) 0.000 19.593 ( 0.000 0.000 0.000) 0.000 20.216 ( 0.000 0.000 -0.000) 0.000 20.490 ( 0.000 0.000 0.000) 0.000 20.868 ( 0.000 0.000 -0.000) 0.000 20.920 ( 0.000 0.000 0.000) 0.000 20.947 ( 0.000 0.000 -0.000) 0.000 21.594 ( 0.000 0.000 -0.000) 0.000 21.876 ( 0.000 0.000 0.000) 0.000 22.260 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 8 (5/54) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 14.678 25.424 0.000) 29.357 1.094 ( 13.748 23.812 0.000) 27.495 1.989 ( 21.035 36.433 0.000) 42.070 2.501 ( -7.055 -12.219 0.000) 14.109 2.570 ( -3.865 -6.695 0.000) 7.731 2.792 ( -4.391 -7.605 0.000) 8.782 3.009 ( -5.885 -10.194 0.000) 11.771 3.324 ( 1.036 1.794 0.000) 2.072 3.405 ( 1.928 3.340 0.000) 3.856 3.490 ( 3.232 5.598 0.000) 6.464 3.613 ( 0.980 1.698 0.000) 1.961 3.721 ( -1.880 -3.255 0.000) 3.759 3.841 ( 2.709 4.693 0.000) 5.419 3.961 ( 2.453 4.249 0.000) 4.906 4.097 ( -0.499 -0.864 0.000) 0.997 4.383 ( 0.742 1.285 0.000) 1.484 4.407 ( 0.273 0.473 0.000) 0.546 4.714 ( -7.624 -13.205 0.000) 15.248 4.867 ( -3.716 -6.436 0.000) 7.432 5.108 ( -2.130 -3.690 0.000) 4.260 5.250 ( 0.689 1.193 0.000) 1.378 5.370 ( -7.342 -12.717 0.000) 14.684 5.489 ( -7.852 -13.601 0.000) 15.705 6.079 ( 1.122 1.943 0.000) 2.244 6.159 ( 1.011 1.752 0.000) 2.023 6.231 ( 2.917 5.053 0.000) 5.834 6.476 ( 1.633 2.829 0.000) 3.266 7.231 ( 0.682 1.181 0.000) 1.364 7.242 ( 0.003 0.006 0.000) 0.007 7.745 ( 0.422 0.731 0.000) 0.844 7.842 ( 2.889 5.005 0.000) 5.779 7.940 ( 0.036 0.063 0.000) 0.073 7.952 ( 0.284 0.491 0.000) 0.567 8.054 ( 2.852 4.939 0.000) 5.703 8.548 ( -2.992 -5.182 0.000) 5.984 8.647 ( -0.719 -1.245 0.000) 1.438 8.655 ( -0.575 -0.996 0.000) 1.150 8.740 ( -0.369 -0.639 0.000) 0.738 8.994 ( 1.805 3.127 0.000) 3.611 8.997 ( 1.508 2.611 0.000) 3.015 9.202 ( 2.427 4.204 0.000) 4.854 9.294 ( -1.782 -3.086 0.000) 3.563 9.916 ( 1.695 2.936 0.000) 3.390 10.020 ( 1.040 1.801 0.000) 2.080 10.322 ( -2.640 -4.573 0.000) 5.280 12.458 ( 1.785 3.091 0.000) 3.570 12.482 ( 2.360 4.088 0.000) 4.721 12.937 ( -4.559 -7.896 0.000) 9.118 13.215 ( 1.584 2.743 0.000) 3.168 13.276 ( -0.465 -0.806 0.000) 0.930 13.728 ( -2.693 -4.665 0.000) 5.386 13.793 ( 2.691 4.661 0.000) 5.382 13.969 ( 1.577 2.732 0.000) 3.154 14.011 ( -0.247 -0.428 0.000) 0.494 14.722 ( 0.997 1.726 0.000) 1.993 15.325 ( 2.512 4.351 0.000) 5.025 15.536 ( -0.953 -1.651 0.000) 1.906 15.685 ( 1.962 3.398 0.000) 3.924 15.901 ( 0.490 0.849 0.000) 0.981 16.028 ( 1.624 2.813 0.000) 3.248 16.444 ( -1.249 -2.163 0.000) 2.498 16.489 ( -4.400 -7.622 0.000) 8.801 17.546 ( 2.181 3.778 0.000) 4.362 17.557 ( -2.733 -4.734 0.000) 5.466 18.101 ( 1.075 1.862 0.000) 2.150 18.215 ( 0.668 1.157 0.000) 1.336 18.264 ( 0.916 1.586 0.000) 1.832 18.530 ( -2.719 -4.709 0.000) 5.437 18.622 ( -2.266 -3.925 0.000) 4.533 19.170 ( 1.457 2.523 0.000) 2.914 19.331 ( 1.423 2.465 0.000) 2.846 19.613 ( -3.225 -5.586 0.000) 6.450 19.684 ( -1.667 -2.888 0.000) 3.334 20.211 ( 0.733 1.269 0.000) 1.465 20.492 ( -1.283 -2.222 0.000) 2.566 20.824 ( 1.515 2.623 0.000) 3.029 20.922 ( 0.535 0.926 0.000) 1.069 20.922 ( 0.117 0.203 0.000) 0.235 21.569 ( 1.997 3.460 0.000) 3.995 21.893 ( -1.139 -1.972 0.000) 2.277 22.258 ( 0.075 0.131 0.000) 0.151 ======================= Grid point 9 (6/54) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 15.255 17.056 0.143) 22.883 1.640 ( 17.788 19.345 0.250) 26.281 2.074 ( -18.161 -4.763 -0.966) 18.800 2.239 ( -13.839 -4.521 0.887) 14.586 2.551 ( -3.112 -11.929 0.296) 12.332 2.754 ( 8.662 -11.950 0.234) 14.761 3.037 ( 12.566 18.392 2.884) 22.461 3.348 ( 0.494 -0.561 -1.615) 1.780 3.453 ( 2.376 1.168 -0.611) 2.717 3.524 ( -1.879 1.449 -2.503) 3.449 3.685 ( -0.452 -1.568 -1.017) 1.923 3.746 ( 5.407 5.901 -1.467) 8.136 3.920 ( 0.146 5.309 -1.041) 5.412 4.095 ( -0.553 3.039 -0.344) 3.108 4.165 ( 10.269 8.664 1.869) 13.565 4.220 ( -13.099 -7.293 5.327) 15.911 4.410 ( -2.987 1.217 1.260) 3.462 4.554 ( -1.068 -1.117 -1.588) 2.215 4.695 ( -6.750 -9.811 -1.738) 12.035 4.787 ( -14.499 -7.641 0.215) 16.391 5.105 ( 6.299 -15.747 1.890) 17.065 5.291 ( -2.894 0.788 -3.573) 4.665 5.440 ( 7.514 -6.685 1.789) 10.215 6.097 ( 0.716 -0.981 0.923) 1.525 6.176 ( -2.862 5.350 -2.702) 6.642 6.343 ( 1.806 4.163 1.671) 4.836 6.494 ( -0.871 0.502 -0.050) 1.007 7.172 ( -6.535 7.725 0.496) 10.131 7.388 ( 8.854 -0.965 -0.013) 8.907 7.676 ( -1.594 -8.143 -1.061) 8.365 7.913 ( -0.485 3.267 -0.782) 3.394 7.953 ( -0.247 3.558 0.062) 3.567 7.978 ( 0.759 1.435 1.152) 1.991 8.205 ( 5.300 4.880 -0.176) 7.207 8.414 ( -4.413 -5.872 0.389) 7.356 8.609 ( -1.516 0.339 -0.751) 1.726 8.665 ( 2.646 -1.700 0.774) 3.238 8.711 ( -0.781 -2.570 -0.010) 2.686 9.026 ( -1.410 4.042 0.449) 4.304 9.074 ( 1.882 1.715 -0.361) 2.572 9.226 ( -0.570 -2.432 0.036) 2.499 9.279 ( 1.762 0.094 -0.024) 1.765 9.966 ( -1.203 4.552 -2.296) 5.238 10.087 ( 4.753 1.060 2.887) 5.661 10.206 ( -3.976 -4.882 -0.854) 6.354 12.515 ( -0.025 3.175 -0.573) 3.227 12.595 ( 5.561 2.851 1.275) 6.378 12.763 ( -5.651 -5.805 -0.625) 8.126 13.209 ( -4.269 5.797 -1.858) 7.435 13.366 ( 7.315 -0.666 2.725) 7.834 13.596 ( -4.018 -6.047 -1.619) 7.439 13.871 ( 0.526 3.387 0.368) 3.447 14.001 ( 0.210 0.440 0.573) 0.753 14.018 ( 1.039 -0.547 -0.427) 1.250 14.754 ( 0.541 0.958 0.159) 1.112 15.407 ( 1.643 2.193 -0.661) 2.819 15.503 ( 0.519 -3.264 0.630) 3.365 15.739 ( -2.573 7.030 0.362) 7.495 15.928 ( 1.882 -0.562 0.030) 1.964 16.134 ( 5.574 4.112 -2.571) 7.389 16.306 ( -7.008 -4.911 4.055) 9.469 16.394 ( 0.257 -4.780 -1.691) 5.077 17.482 ( -2.140 0.054 0.744) 2.266 17.602 ( 1.036 0.607 -0.585) 1.336 18.160 ( 2.706 2.076 -0.544) 3.454 18.242 ( -0.619 -1.651 -0.366) 1.801 18.264 ( 1.137 -0.381 0.132) 1.206 18.476 ( -0.762 0.365 0.053) 0.847 18.524 ( -3.504 -1.780 -0.556) 3.970 19.210 ( 1.605 -1.445 1.129) 2.437 19.377 ( 1.906 1.278 -0.804) 2.432 19.496 ( -2.366 -4.876 1.893) 5.740 19.645 ( -1.734 1.548 -0.891) 2.489 20.244 ( -0.384 3.259 -3.146) 4.546 20.445 ( 0.757 -4.474 3.196) 5.550 20.866 ( 0.681 0.909 -0.755) 1.364 20.925 ( -0.148 0.430 0.523) 0.693 20.939 ( 0.589 0.004 -0.036) 0.590 21.639 ( -0.286 5.079 0.383) 5.102 21.850 ( 0.108 -3.269 -0.547) 3.316 22.260 ( 0.034 0.078 -0.008) 0.086 ======================= Grid point 15 (7/54) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -0.000 -0.000 0.000) 0.000 1.957 ( -4.874 -8.442 0.000) 9.748 1.957 ( 4.874 8.442 0.000) 9.748 2.365 ( -7.334 -12.703 0.000) 14.668 2.365 ( 7.334 12.703 0.000) 14.668 2.372 ( -0.000 -0.000 0.000) 0.000 3.323 ( -1.178 -2.040 0.000) 2.356 3.323 ( 1.178 2.040 0.000) 2.356 3.434 ( -0.000 -0.000 0.000) 0.000 3.630 ( -0.259 -0.449 0.000) 0.519 3.630 ( 0.259 0.449 0.000) 0.519 3.824 ( -0.000 -0.000 0.000) 0.000 4.034 ( -0.724 -1.254 0.000) 1.448 4.034 ( 0.724 1.254 0.000) 1.448 4.141 ( -0.000 -0.000 0.000) 0.000 4.480 ( -4.099 -7.100 0.000) 8.198 4.480 ( 4.099 7.100 0.000) 8.198 4.485 ( -0.000 -0.000 0.000) 0.000 4.490 ( -0.000 -0.000 0.000) 0.000 4.722 ( -3.941 -6.827 0.000) 7.883 4.722 ( 3.941 6.827 0.000) 7.883 5.359 ( -0.852 -1.475 0.000) 1.704 5.359 ( 0.852 1.475 0.000) 1.704 6.073 ( -0.000 -0.000 0.000) 0.000 6.229 ( -0.000 -0.000 0.000) 0.000 6.453 ( -1.958 -3.391 0.000) 3.916 6.453 ( 1.958 3.391 0.000) 3.916 7.348 ( -1.793 -3.105 0.000) 3.586 7.348 ( 1.793 3.105 0.000) 3.586 7.525 ( -0.000 -0.000 0.000) 0.000 7.946 ( -0.000 -0.000 0.000) 0.000 8.009 ( -0.019 -0.033 0.000) 0.038 8.009 ( 0.019 0.033 0.000) 0.038 8.295 ( -2.230 -3.862 0.000) 4.460 8.295 ( 2.230 3.862 0.000) 4.460 8.644 ( -0.142 -0.247 0.000) 0.285 8.644 ( 0.142 0.247 0.000) 0.285 8.647 ( 0.000 0.000 0.000) 0.000 9.071 ( -0.000 -0.000 0.000) 0.000 9.141 ( -0.928 -1.607 0.000) 1.856 9.141 ( 0.928 1.607 0.000) 1.856 9.290 ( -0.000 -0.000 0.000) 0.000 10.075 ( -1.958 -3.391 0.000) 3.915 10.075 ( 1.958 3.391 0.000) 3.915 10.119 ( -0.000 -0.000 0.000) 0.000 12.593 ( -1.641 -2.843 0.000) 3.283 12.593 ( 1.641 2.843 0.000) 3.283 12.693 ( -0.000 -0.000 0.000) 0.000 13.333 ( -1.652 -2.861 0.000) 3.303 13.333 ( 1.652 2.861 0.000) 3.303 13.493 ( 0.000 0.000 0.000) 0.000 13.919 ( -0.000 -0.000 0.000) 0.000 14.004 ( -0.010 -0.017 0.000) 0.020 14.004 ( 0.010 0.017 0.000) 0.020 14.766 ( -0.000 -0.000 0.000) 0.000 15.449 ( -0.295 -0.511 0.000) 0.590 15.449 ( 0.295 0.511 0.000) 0.590 15.875 ( -1.499 -2.597 0.000) 2.999 15.875 ( 1.499 2.597 0.000) 2.999 16.210 ( -0.000 -0.000 0.000) 0.000 16.274 ( -1.618 -2.803 0.000) 3.237 16.274 ( 1.618 2.803 0.000) 3.237 17.490 ( -0.000 -0.000 0.000) 0.000 17.606 ( -0.000 -0.000 0.000) 0.000 18.194 ( -0.328 -0.568 0.000) 0.656 18.194 ( 0.328 0.568 0.000) 0.656 18.276 ( -0.000 -0.000 0.000) 0.000 18.493 ( -0.003 -0.006 0.000) 0.007 18.493 ( 0.003 0.006 0.000) 0.007 19.189 ( -0.000 -0.000 0.000) 0.000 19.413 ( -0.191 -0.331 0.000) 0.382 19.413 ( 0.191 0.331 0.000) 0.382 19.667 ( -0.000 -0.000 0.000) 0.000 20.337 ( -0.562 -0.974 0.000) 1.124 20.337 ( 0.562 0.974 0.000) 1.124 20.875 ( -0.000 -0.000 0.000) 0.000 20.935 ( -0.061 -0.105 0.000) 0.122 20.935 ( 0.061 0.105 0.000) 0.122 21.756 ( -0.814 -1.410 0.000) 1.628 21.756 ( 0.814 1.410 0.000) 1.628 22.261 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (8/54) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.000 0.000 32.706) 32.706 0.678 ( 0.000 0.000 32.218) 32.218 1.136 ( 0.000 -0.000 53.996) 53.996 2.837 ( 0.000 0.000 -2.040) 2.040 2.920 ( 0.000 0.000 0.493) 0.493 2.998 ( 0.000 0.000 5.522) 5.522 3.097 ( 0.000 0.000 -5.858) 5.858 3.188 ( 0.000 0.000 -0.414) 0.414 3.247 ( 0.000 0.000 3.635) 3.635 3.436 ( 0.000 0.000 7.344) 7.344 3.614 ( 0.000 0.000 8.050) 8.050 3.907 ( 0.000 0.000 -7.020) 7.020 3.936 ( 0.000 0.000 7.883) 7.883 4.046 ( 0.000 0.000 -9.851) 9.851 4.108 ( 0.000 0.000 0.758) 0.758 4.387 ( 0.000 0.000 3.693) 3.693 4.905 ( 0.000 0.000 -8.463) 8.463 4.953 ( 0.000 0.000 -7.175) 7.175 4.978 ( 0.000 0.000 2.233) 2.233 5.160 ( 0.000 0.000 2.260) 2.260 5.236 ( 0.000 0.000 2.096) 2.096 5.589 ( 0.000 0.000 -5.700) 5.700 5.768 ( 0.000 0.000 6.923) 6.923 5.818 ( 0.000 0.000 -9.426) 9.426 6.108 ( 0.000 0.000 -4.003) 4.003 6.277 ( 0.000 0.000 -5.216) 5.216 6.306 ( 0.000 0.000 10.994) 10.994 7.202 ( 0.000 0.000 -7.455) 7.455 7.253 ( 0.000 0.000 -2.489) 2.489 7.606 ( 0.000 0.000 -2.171) 2.171 7.697 ( 0.000 0.000 6.947) 6.947 7.773 ( 0.000 0.000 -7.590) 7.590 7.849 ( 0.000 0.000 6.068) 6.068 7.899 ( 0.000 0.000 -9.261) 9.261 8.588 ( 0.000 0.000 -0.341) 0.341 8.620 ( 0.000 0.000 2.147) 2.147 8.719 ( 0.000 0.000 -9.684) 9.684 8.768 ( 0.000 0.000 6.795) 6.795 8.865 ( 0.000 0.000 -2.535) 2.535 8.980 ( 0.000 0.000 12.263) 12.263 9.233 ( 0.000 0.000 5.819) 5.819 9.364 ( 0.000 0.000 -4.528) 4.528 9.650 ( 0.000 0.000 -7.225) 7.225 10.084 ( 0.000 0.000 10.544) 10.544 10.395 ( 0.000 0.000 -3.119) 3.119 12.480 ( 0.000 0.000 11.196) 11.196 12.573 ( 0.000 0.000 15.560) 15.560 12.955 ( 0.000 0.000 -10.963) 10.963 13.069 ( 0.000 0.000 -9.872) 9.872 13.359 ( 0.000 0.000 0.919) 0.919 13.547 ( 0.000 0.000 4.894) 4.894 13.729 ( 0.000 0.000 -8.411) 8.411 13.909 ( 0.000 0.000 -0.616) 0.616 14.663 ( 0.000 0.000 -0.798) 0.798 14.672 ( 0.000 0.000 -0.050) 0.050 14.722 ( 0.000 0.000 0.920) 0.920 15.499 ( 0.000 0.000 -1.761) 1.761 15.603 ( 0.000 0.000 2.045) 2.045 15.705 ( 0.000 0.000 -3.638) 3.638 15.847 ( 0.000 0.000 -2.807) 2.807 16.466 ( 0.000 0.000 -1.263) 1.263 16.488 ( 0.000 0.000 0.746) 0.746 16.637 ( 0.000 0.000 -6.747) 6.747 17.537 ( 0.000 0.000 -9.247) 9.247 17.851 ( 0.000 0.000 0.010) 0.010 18.053 ( 0.000 0.000 -0.894) 0.894 18.345 ( 0.000 0.000 -14.187) 14.187 18.957 ( 0.000 0.000 1.832) 1.832 19.010 ( 0.000 0.000 -3.862) 3.862 19.082 ( 0.000 0.000 11.255) 11.255 19.202 ( 0.000 0.000 15.156) 15.156 19.587 ( 0.000 0.000 -6.390) 6.390 20.049 ( 0.000 0.000 9.081) 9.081 20.223 ( 0.000 0.000 -15.591) 15.591 20.700 ( 0.000 0.000 -1.973) 1.973 20.742 ( 0.000 0.000 7.434) 7.434 20.926 ( 0.000 0.000 0.754) 0.754 21.272 ( 0.000 0.000 -9.321) 9.321 21.412 ( 0.000 0.000 -1.501) 1.501 21.680 ( 0.000 0.000 7.280) 7.280 22.253 ( 0.000 0.000 -0.075) 0.075 ======================= Grid point 44 (9/54) ======================= q-point: ( 0.17 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 14.398 8.312 18.852) 25.135 0.920 ( 16.424 9.483 22.209) 29.205 1.682 ( 32.525 18.779 37.348) 52.966 2.677 ( -10.803 -6.237 -0.234) 12.476 2.807 ( -7.617 -4.398 1.515) 8.925 2.963 ( -3.277 -1.892 5.904) 7.013 3.100 ( -0.139 -0.080 -4.774) 4.777 3.203 ( 1.565 0.904 -2.633) 3.193 3.329 ( 2.499 1.443 4.529) 5.370 3.483 ( 2.630 1.518 3.636) 4.737 3.598 ( -0.209 -0.121 5.712) 5.717 3.867 ( -0.680 -0.393 0.272) 0.831 3.877 ( -8.424 -4.864 -2.732) 10.104 3.920 ( 0.376 0.217 3.086) 3.116 4.242 ( 5.000 2.887 -3.782) 6.902 4.363 ( -3.431 -1.981 2.919) 4.921 4.511 ( -11.882 -6.860 17.888) 22.544 4.786 ( -7.006 -4.045 -9.402) 12.403 5.029 ( 3.183 1.838 -6.366) 7.351 5.064 ( -5.565 -3.213 4.402) 7.790 5.235 ( -0.848 -0.490 1.667) 1.933 5.591 ( -5.028 -2.903 -0.644) 5.841 5.791 ( -5.620 -3.245 3.700) 7.471 5.886 ( 3.110 1.796 -11.206) 11.767 6.019 ( -6.778 -3.913 -2.960) 8.368 6.212 ( 8.457 4.883 0.517) 9.779 6.482 ( 4.317 2.492 4.694) 6.847 7.164 ( -1.483 -0.856 -5.588) 5.844 7.294 ( 1.066 0.615 -0.664) 1.398 7.625 ( 0.254 0.147 -2.407) 2.424 7.760 ( 1.009 0.583 -4.971) 5.106 7.866 ( 4.111 2.374 2.890) 5.558 7.909 ( 6.122 3.534 -1.172) 7.165 7.958 ( 1.189 0.687 -11.145) 11.230 8.554 ( -1.953 -1.128 -1.647) 2.792 8.599 ( -0.408 -0.236 -1.170) 1.261 8.719 ( -2.192 -1.266 -3.709) 4.490 8.767 ( 1.166 0.673 0.700) 1.518 8.861 ( 1.624 0.938 2.345) 3.002 9.024 ( 1.593 0.920 6.373) 6.634 9.281 ( 3.196 1.845 7.142) 8.040 9.308 ( -2.644 -1.527 -3.017) 4.292 9.708 ( 3.421 1.975 -6.185) 7.339 10.123 ( 1.553 0.897 6.772) 7.005 10.355 ( -3.040 -1.755 -2.954) 4.588 12.511 ( 2.382 1.375 11.165) 11.498 12.601 ( 2.312 1.335 14.963) 15.200 12.964 ( 1.208 0.698 -10.977) 11.066 13.184 ( -1.396 -0.806 1.424) 2.150 13.453 ( -3.423 -1.976 6.015) 7.197 13.467 ( 6.270 3.620 -10.442) 12.706 13.787 ( 3.469 2.003 -6.327) 7.489 13.912 ( 0.007 0.004 -0.093) 0.094 14.092 ( -11.815 -6.821 5.044) 14.545 14.700 ( 1.695 0.979 0.253) 1.974 15.167 ( 6.465 3.732 -5.233) 9.116 15.555 ( 0.758 0.437 -6.827) 6.883 15.607 ( 2.417 1.395 1.570) 3.202 15.854 ( 0.827 0.477 -2.889) 3.043 15.901 ( 5.719 3.302 -6.061) 8.963 16.458 ( -2.525 -1.458 -4.580) 5.429 16.545 ( -1.736 -1.002 -4.216) 4.668 16.869 ( 17.319 9.999 -22.859) 30.372 17.648 ( 7.565 4.368 -12.578) 15.314 17.827 ( -1.999 -1.154 2.229) 3.209 18.055 ( 0.103 0.060 -2.423) 2.426 18.297 ( -3.315 -1.914 -12.609) 13.178 18.733 ( -12.034 -6.948 12.875) 18.944 18.949 ( -0.112 -0.065 7.507) 7.508 19.205 ( 2.824 1.630 0.765) 3.349 19.230 ( 1.139 0.657 1.735) 2.177 19.583 ( 1.313 0.758 -0.130) 1.522 19.980 ( -5.282 -3.050 9.106) 10.960 20.154 ( -5.752 -3.321 -6.108) 9.024 20.657 ( -0.115 -0.067 3.963) 3.965 20.758 ( 0.503 0.291 1.554) 1.659 20.916 ( -0.409 -0.236 1.347) 1.428 21.085 ( -4.484 -2.589 9.892) 11.165 21.360 ( 0.761 0.439 -11.561) 11.594 21.875 ( 4.167 2.406 -1.206) 4.961 22.253 ( -0.013 -0.007 -0.225) 0.225 ======================= Grid point 45 (10/54) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 23.387 13.503 5.060) 27.475 1.380 ( 19.554 11.290 11.913) 25.530 2.231 ( -7.167 -4.138 7.418) 11.114 2.436 ( -9.459 -5.461 5.851) 12.390 2.751 ( 18.225 10.522 10.800) 23.654 2.801 ( -8.080 -4.665 5.430) 10.795 3.056 ( -2.117 -1.222 2.699) 3.641 3.245 ( 2.350 1.357 -5.020) 5.706 3.387 ( 2.921 1.686 -0.045) 3.373 3.486 ( -5.144 -2.970 2.792) 6.564 3.600 ( 3.039 1.755 0.347) 3.527 3.807 ( 2.591 1.496 2.864) 4.142 3.821 ( -0.380 -0.219 -1.213) 1.290 4.056 ( 4.583 2.646 4.320) 6.831 4.219 ( -6.451 -3.724 -4.158) 8.531 4.326 ( 3.043 1.757 6.666) 7.535 4.412 ( 1.116 0.644 -2.261) 2.602 4.567 ( -8.421 -4.862 -0.106) 9.725 4.867 ( -8.997 -5.194 -1.890) 10.559 5.031 ( -19.357 -11.176 3.698) 22.655 5.174 ( 5.693 3.287 -0.001) 6.574 5.392 ( -2.438 -1.408 8.532) 8.984 5.709 ( -3.361 -1.941 2.406) 4.566 5.931 ( -0.146 -0.084 -7.283) 7.285 5.970 ( 3.526 2.036 -6.671) 7.815 6.386 ( 4.114 2.375 2.908) 5.570 6.543 ( 1.035 0.598 5.854) 5.975 7.106 ( -3.328 -1.921 -1.297) 4.056 7.371 ( 5.351 3.089 -1.072) 6.271 7.652 ( 1.093 0.631 -7.213) 7.323 7.754 ( 0.217 0.126 -5.265) 5.271 7.932 ( -1.214 -0.701 -7.325) 7.458 7.943 ( 0.497 0.287 -0.685) 0.894 8.080 ( 7.061 4.077 -0.013) 8.153 8.498 ( -2.969 -1.714 -0.006) 3.428 8.583 ( -3.351 -1.935 -0.221) 3.875 8.653 ( 0.714 0.412 -3.225) 3.329 8.834 ( 2.746 1.585 -5.713) 6.533 8.904 ( 0.550 0.317 4.686) 4.729 9.008 ( -1.793 -1.035 1.587) 2.609 9.280 ( 0.204 0.118 -0.137) 0.273 9.364 ( 2.925 1.688 7.182) 7.936 9.810 ( 4.636 2.677 -2.896) 6.086 10.153 ( 1.099 0.635 3.572) 3.791 10.251 ( -5.103 -2.946 -2.301) 6.325 12.579 ( 2.618 1.511 11.459) 11.851 12.694 ( 5.228 3.018 13.732) 15.000 12.982 ( -3.706 -2.140 -2.301) 4.859 13.050 ( -3.017 -1.742 4.636) 5.799 13.425 ( 2.071 1.196 2.306) 3.322 13.534 ( -2.782 -1.606 -9.690) 10.208 13.831 ( 0.535 0.309 -0.772) 0.989 13.946 ( 2.918 1.685 -5.011) 6.039 13.966 ( -1.442 -0.833 -4.079) 4.406 14.739 ( 1.160 0.670 0.238) 1.361 15.279 ( 3.515 2.029 -4.521) 6.075 15.557 ( -0.163 -0.094 -5.772) 5.775 15.646 ( 0.184 0.106 2.839) 2.847 15.892 ( 2.397 1.384 -2.544) 3.759 15.997 ( 3.261 1.883 -3.750) 5.314 16.360 ( -4.557 -2.631 -6.753) 8.560 16.494 ( -2.162 -1.248 1.739) 3.043 17.144 ( 5.308 3.065 -21.993) 22.831 17.756 ( -2.424 -1.399 6.470) 7.049 17.844 ( 6.717 3.878 -15.805) 17.606 18.066 ( 0.978 0.565 -6.382) 6.481 18.213 ( -3.095 -1.787 -8.426) 9.152 18.511 ( -6.030 -3.482 9.405) 11.702 18.952 ( 0.457 0.264 15.916) 15.925 19.195 ( -2.722 -1.571 -10.968) 11.409 19.273 ( 2.133 1.232 1.822) 3.064 19.652 ( 3.150 1.819 7.573) 8.401 19.817 ( -6.771 -3.909 7.896) 11.112 20.045 ( -1.952 -1.127 -3.907) 4.511 20.660 ( -0.972 -0.561 4.250) 4.395 20.788 ( 2.063 1.191 -1.447) 2.788 20.911 ( -0.056 -0.032 0.346) 0.352 21.043 ( -0.547 -0.316 7.062) 7.090 21.389 ( 1.105 0.638 -13.879) 13.938 21.923 ( 0.914 0.528 1.964) 2.229 22.253 ( 0.013 0.007 -0.500) 0.500 ======================= Grid point 46 (11/54) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 1.218 0.703 4.244) 4.471 1.814 ( -1.032 -0.596 3.618) 3.809 1.931 ( 2.338 1.350 7.682) 8.142 2.022 ( -3.683 -2.126 2.049) 4.721 2.689 ( -0.181 -0.105 3.518) 3.524 3.010 ( -0.303 -0.175 7.574) 7.582 3.061 ( -7.838 -4.525 0.445) 9.062 3.337 ( -0.763 -0.441 -3.408) 3.520 3.445 ( 6.003 3.466 6.005) 9.171 3.592 ( 12.828 7.406 -4.602) 15.511 3.628 ( 0.780 0.451 2.066) 2.254 3.835 ( -0.742 -0.428 3.694) 3.792 3.877 ( -0.011 -0.006 -0.639) 0.639 4.011 ( -5.086 -2.937 -1.181) 5.991 4.146 ( 2.194 1.266 -6.798) 7.255 4.290 ( -3.475 -2.006 12.535) 13.161 4.399 ( -12.965 -7.485 6.266) 16.229 4.600 ( 1.167 0.674 -8.175) 8.286 4.631 ( 12.444 7.185 10.140) 17.586 4.686 ( -4.925 -2.843 -1.143) 5.801 5.248 ( -1.012 -0.584 2.722) 2.963 5.407 ( 3.421 1.975 8.000) 8.922 5.633 ( -2.700 -1.559 -0.416) 3.145 5.932 ( -0.311 -0.180 -8.003) 8.011 6.080 ( 4.720 2.725 -2.586) 6.032 6.388 ( -3.656 -2.111 2.859) 5.099 6.561 ( 0.494 0.285 6.243) 6.269 7.040 ( -1.202 -0.694 -1.897) 2.350 7.459 ( -0.595 -0.344 -1.645) 1.783 7.687 ( 3.419 1.974 -6.564) 7.660 7.794 ( 1.798 1.038 -4.831) 5.258 7.901 ( -1.516 -0.875 -6.387) 6.623 7.920 ( -1.225 -0.707 -1.472) 2.042 8.223 ( 1.343 0.776 -1.986) 2.520 8.385 ( -2.674 -1.544 0.628) 3.150 8.546 ( 0.760 0.439 -1.331) 1.594 8.688 ( 0.856 0.494 0.413) 1.071 8.832 ( -2.538 -1.465 -7.096) 7.678 8.919 ( 1.584 0.914 6.322) 6.581 8.987 ( -0.575 -0.332 -3.482) 3.544 9.286 ( 0.069 0.040 1.203) 1.206 9.403 ( -0.144 -0.083 7.686) 7.688 9.931 ( 4.874 2.814 0.794) 5.684 10.096 ( -6.246 -3.606 -4.112) 8.302 10.204 ( 2.264 1.307 2.182) 3.405 12.624 ( 0.902 0.521 11.578) 11.625 12.786 ( -8.078 -4.664 9.665) 13.432 12.850 ( 6.761 3.904 12.733) 14.936 13.092 ( 2.645 1.527 -3.071) 4.331 13.392 ( -5.561 -3.211 -4.959) 8.113 13.540 ( 5.312 3.067 -3.621) 7.123 13.829 ( -1.034 -0.597 -2.154) 2.463 13.938 ( -1.301 -0.751 -6.268) 6.446 13.999 ( 0.801 0.462 -3.524) 3.643 14.748 ( -0.521 -0.301 -0.265) 0.657 15.337 ( 1.019 0.588 -5.271) 5.401 15.551 ( -0.359 -0.207 -6.308) 6.322 15.626 ( -1.493 -0.862 3.320) 3.741 15.939 ( 0.269 0.155 -1.223) 1.262 16.094 ( 5.184 2.993 -6.011) 8.483 16.240 ( -5.209 -3.007 -2.684) 6.586 16.463 ( 0.262 0.151 1.567) 1.596 17.196 ( -0.130 -0.075 -17.972) 17.973 17.709 ( -1.071 -0.618 3.534) 3.744 17.980 ( 3.058 1.765 -16.556) 16.928 18.094 ( 1.090 0.629 -7.595) 7.698 18.161 ( -0.855 -0.494 -3.655) 3.786 18.419 ( -1.011 -0.584 6.020) 6.132 18.982 ( 2.202 1.271 20.966) 21.119 19.136 ( -1.641 -0.947 -10.219) 10.393 19.299 ( -0.167 -0.097 -3.047) 3.053 19.618 ( -5.171 -2.986 9.626) 11.328 19.775 ( 3.140 1.813 9.036) 9.736 20.062 ( 3.089 1.783 -7.912) 8.679 20.605 ( -3.112 -1.796 6.321) 7.271 20.834 ( 0.996 0.575 -1.417) 1.826 20.919 ( 0.882 0.509 -0.551) 1.158 21.021 ( -1.499 -0.865 5.161) 5.444 21.402 ( -0.089 -0.051 -13.964) 13.965 21.943 ( 0.736 0.425 3.040) 3.156 22.253 ( 0.029 0.017 -0.612) 0.613 ======================= Grid point 48 (12/54) ======================= q-point: (-0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -24.332 -14.048 5.782) 28.685 1.369 ( -19.105 -11.030 13.264) 25.741 2.297 ( 3.085 1.781 9.246) 9.909 2.328 ( 12.183 7.034 1.649) 14.164 2.647 ( -12.349 -7.130 6.170) 15.537 2.806 ( 8.282 4.782 5.410) 10.988 3.052 ( 2.403 1.388 4.894) 5.626 3.329 ( -1.129 -0.652 -1.438) 1.941 3.446 ( -4.978 -2.874 2.142) 6.134 3.597 ( -6.110 -3.528 -4.627) 8.437 3.628 ( -1.862 -1.075 3.469) 4.081 3.751 ( -0.084 -0.049 0.204) 0.226 3.861 ( -3.378 -1.950 7.133) 8.130 4.073 ( 3.998 2.308 -7.510) 8.815 4.135 ( 7.006 4.045 2.439) 8.450 4.196 ( -5.359 -3.094 9.308) 11.177 4.400 ( 1.586 0.916 -4.538) 4.894 4.603 ( 4.218 2.435 0.638) 4.912 4.780 ( 10.881 6.282 -4.958) 13.507 5.084 ( 13.711 7.916 5.879) 16.888 5.226 ( 5.134 2.964 4.742) 7.591 5.417 ( -4.958 -2.863 4.456) 7.255 5.640 ( 4.596 2.653 1.573) 5.535 5.924 ( 0.149 0.086 -8.956) 8.958 6.146 ( -0.867 -0.500 -5.463) 5.554 6.262 ( -4.846 -2.798 4.214) 7.004 6.546 ( -2.098 -1.211 6.106) 6.569 7.057 ( 2.211 1.276 -4.019) 4.761 7.371 ( -4.623 -2.669 -0.793) 5.396 7.748 ( -0.975 -0.563 -4.589) 4.725 7.834 ( 1.854 1.071 -7.549) 7.847 7.858 ( -0.971 -0.561 -4.156) 4.304 7.919 ( 0.818 0.473 -0.535) 1.086 8.070 ( -9.079 -5.242 -0.145) 10.484 8.464 ( 4.697 2.712 -2.024) 5.789 8.592 ( 2.256 1.302 -1.074) 2.817 8.692 ( 0.329 0.190 2.300) 2.331 8.771 ( -2.691 -1.554 -8.275) 8.839 8.942 ( -0.112 -0.064 3.718) 3.720 8.974 ( 0.039 0.022 0.651) 0.652 9.289 ( 0.385 0.222 -0.130) 0.463 9.353 ( -3.514 -2.029 7.054) 8.138 9.929 ( -6.884 -3.975 -4.325) 9.050 10.041 ( 3.509 2.026 4.589) 6.122 10.279 ( 3.461 1.998 -1.080) 4.139 12.613 ( -5.197 -3.001 10.946) 12.483 12.626 ( -1.138 -0.657 12.287) 12.357 12.976 ( 1.551 0.896 2.067) 2.735 13.159 ( 3.941 2.275 1.146) 4.692 13.319 ( 0.421 0.243 1.065) 1.171 13.635 ( -0.508 -0.293 -7.329) 7.352 13.828 ( 3.187 1.840 0.958) 3.803 13.879 ( -3.330 -1.922 -7.339) 8.285 13.990 ( -1.022 -0.590 -3.264) 3.471 14.718 ( -1.713 -0.989 -0.493) 2.039 15.326 ( -2.167 -1.251 -3.523) 4.321 15.537 ( -0.679 -0.392 -6.790) 6.835 15.584 ( -1.636 -0.945 1.647) 2.507 15.904 ( -2.263 -1.307 -2.056) 3.325 16.100 ( -4.738 -2.736 -0.199) 5.475 16.266 ( 6.999 4.041 -7.367) 10.935 16.497 ( 1.899 1.096 -0.136) 2.197 17.144 ( -4.886 -2.821 -20.341) 21.108 17.697 ( -0.201 -0.116 -1.636) 1.652 17.945 ( -4.590 -2.650 -9.502) 10.881 18.106 ( -2.142 -1.237 -6.539) 6.991 18.189 ( 4.284 2.474 -8.154) 9.537 18.492 ( 6.604 3.813 8.965) 11.769 19.060 ( 3.692 2.132 21.537) 21.955 19.099 ( -1.998 -1.153 -7.240) 7.599 19.276 ( -1.223 -0.706 -6.904) 7.046 19.522 ( -1.918 -1.108 6.672) 7.030 19.872 ( 4.496 2.596 9.963) 11.234 20.174 ( 5.190 2.996 -9.692) 11.395 20.525 ( -2.610 -1.507 9.635) 10.095 20.830 ( -1.106 -0.639 -1.524) 1.988 20.953 ( 0.994 0.574 2.453) 2.708 20.974 ( -1.220 -0.704 2.948) 3.267 21.389 ( -0.858 -0.495 -12.510) 12.549 21.951 ( -0.400 -0.231 1.832) 1.890 22.253 ( -0.008 -0.005 -0.468) 0.468 ======================= Grid point 49 (13/54) ======================= q-point: (-0.17 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -13.957 -8.058 19.772) 25.508 0.914 ( -16.313 -9.418 23.032) 29.754 1.677 ( -31.815 -18.368 36.193) 51.571 2.689 ( 10.764 6.215 -1.072) 12.475 2.763 ( 10.137 5.853 0.715) 11.727 2.971 ( 3.152 1.820 6.251) 7.234 3.103 ( 0.327 0.189 -2.888) 2.913 3.266 ( -6.160 -3.556 -2.965) 7.706 3.292 ( -1.735 -1.002 4.037) 4.506 3.497 ( -4.217 -2.434 3.493) 5.992 3.601 ( 0.797 0.460 5.716) 5.790 3.832 ( 4.765 2.751 -1.466) 5.694 3.841 ( 3.381 1.952 1.624) 4.228 4.057 ( -4.343 -2.507 5.505) 7.447 4.160 ( 0.810 0.467 -7.647) 7.704 4.391 ( 12.283 7.092 12.212) 18.716 4.447 ( 5.194 2.999 5.508) 8.143 4.729 ( 7.309 4.220 -7.076) 11.014 5.025 ( 4.130 2.385 -5.123) 6.999 5.128 ( -0.110 -0.064 2.883) 2.886 5.271 ( -3.600 -2.078 2.807) 5.015 5.565 ( 8.704 5.025 -0.610) 10.069 5.747 ( 2.489 1.437 0.397) 2.901 5.959 ( 1.449 0.837 -7.444) 7.630 6.086 ( -0.213 -0.123 -6.262) 6.267 6.152 ( -4.338 -2.505 1.577) 5.251 6.458 ( -4.473 -2.583 5.841) 7.798 7.132 ( 3.852 2.224 -5.896) 7.385 7.290 ( -1.891 -1.092 -1.216) 2.499 7.699 ( -2.807 -1.621 -2.484) 4.084 7.788 ( -3.010 -1.738 -4.745) 5.881 7.828 ( -6.209 -3.585 2.264) 7.518 7.872 ( -1.614 -0.932 -0.035) 1.864 7.964 ( -0.839 -0.484 -10.288) 10.333 8.553 ( 2.469 1.425 -1.624) 3.281 8.616 ( -0.169 -0.097 0.372) 0.420 8.712 ( -0.924 -0.533 -9.438) 9.498 8.736 ( 2.571 1.484 3.115) 4.303 8.908 ( -2.568 -1.483 1.912) 3.529 8.987 ( 0.342 0.197 7.479) 7.490 9.255 ( -2.432 -1.404 7.005) 7.547 9.324 ( 1.657 0.957 -2.641) 3.262 9.757 ( -6.655 -3.842 -7.120) 10.476 10.097 ( 0.723 0.418 7.758) 7.803 10.359 ( 2.610 1.507 -2.737) 4.071 12.513 ( -2.676 -1.545 11.000) 11.426 12.594 ( -1.394 -0.805 14.771) 14.859 12.958 ( -1.072 -0.619 -9.306) 9.388 13.234 ( -1.627 -0.939 -1.051) 2.152 13.379 ( 1.915 1.105 -0.448) 2.256 13.526 ( -4.124 -2.381 -2.868) 5.559 13.780 ( -3.474 -2.006 -8.458) 9.361 13.918 ( -0.214 -0.124 1.688) 1.706 14.083 ( 13.109 7.569 5.549) 16.122 14.678 ( -1.164 -0.672 -0.458) 1.420 15.207 ( -8.354 -4.823 -4.437) 10.618 15.525 ( -0.462 -0.267 -7.481) 7.500 15.562 ( 0.386 0.223 0.675) 0.809 15.859 ( -1.131 -0.653 -2.725) 3.021 15.960 ( -8.309 -4.797 -4.433) 10.569 16.418 ( 4.270 2.465 -4.705) 6.815 16.547 ( 2.004 1.157 -4.964) 5.476 16.882 ( -17.162 -9.909 -21.741) 29.418 17.638 ( -5.726 -3.306 -11.601) 13.353 17.848 ( -1.056 -0.610 0.187) 1.234 18.062 ( -0.951 -0.549 -2.232) 2.487 18.295 ( 3.660 2.113 -12.688) 13.374 18.722 ( 11.640 6.720 12.521) 18.369 19.027 ( -3.152 -1.820 -3.577) 5.103 19.138 ( 1.663 0.960 16.797) 16.906 19.235 ( -2.287 -1.320 -1.079) 2.852 19.536 ( 2.664 1.538 -1.122) 3.274 19.988 ( 4.308 2.487 9.358) 10.598 20.244 ( -0.733 -0.423 -13.924) 13.949 20.563 ( 6.874 3.969 13.224) 15.423 20.787 ( -2.178 -1.258 0.269) 2.530 20.926 ( -0.660 -0.381 1.685) 1.849 21.045 ( 6.409 3.700 7.685) 10.669 21.366 ( -0.739 -0.426 -10.373) 10.408 21.896 ( -5.159 -2.979 -1.542) 6.154 22.253 ( -0.020 -0.012 -0.210) 0.211 ======================= Grid point 51 (14/54) ======================= q-point: ( 0.17 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 13.422 22.824 7.659) 27.563 1.246 ( 11.268 18.846 14.958) 26.569 2.233 ( 12.492 22.083 19.213) 31.825 2.524 ( -5.226 -9.904 2.498) 11.473 2.588 ( 1.281 -6.456 2.551) 7.059 2.873 ( -3.981 -7.290 7.009) 10.868 3.026 ( -5.138 -7.719 0.835) 9.310 3.276 ( -1.454 4.699 -4.838) 6.899 3.384 ( 1.309 4.026 4.736) 6.352 3.537 ( -0.648 3.258 -2.073) 3.915 3.618 ( 0.488 2.623 3.330) 4.267 3.730 ( -1.749 -4.774 -0.375) 5.098 3.870 ( 0.300 3.744 4.244) 5.667 4.043 ( 2.118 4.986 -0.412) 5.432 4.221 ( 0.637 -5.453 8.755) 10.334 4.282 ( 4.052 -4.392 -0.621) 6.008 4.390 ( -1.539 0.529 -4.191) 4.496 4.652 ( -3.803 -7.270 -2.759) 8.656 4.876 ( -3.597 -11.403 -1.117) 12.009 5.116 ( -1.144 0.874 2.301) 2.715 5.277 ( -5.224 4.100 1.400) 6.787 5.428 ( -3.381 -14.755 5.178) 15.998 5.563 ( -6.562 -11.036 5.443) 13.946 5.917 ( 1.049 0.635 -10.590) 10.660 6.106 ( -2.281 9.000 -4.266) 10.218 6.302 ( 7.101 2.498 3.486) 8.296 6.536 ( 1.460 1.955 4.539) 5.154 7.138 ( 3.139 -0.448 -5.380) 6.245 7.303 ( -0.347 1.222 1.455) 1.932 7.674 ( -3.315 2.314 -5.277) 6.648 7.816 ( -1.249 3.657 -6.839) 7.855 7.889 ( 2.039 -1.596 -2.713) 3.750 7.935 ( 1.222 0.135 -2.236) 2.552 8.030 ( 4.785 6.556 -0.990) 8.176 8.503 ( -1.124 -3.707 -1.328) 4.095 8.601 ( -0.861 -0.942 -0.562) 1.395 8.662 ( -2.735 -2.353 -1.514) 3.913 8.797 ( 4.014 2.297 -4.843) 6.696 8.893 ( -1.387 0.336 1.968) 2.431 9.027 ( 1.568 -0.058 3.734) 4.050 9.275 ( -1.159 -0.582 -0.368) 1.348 9.338 ( 2.612 3.220 6.777) 7.945 9.831 ( -0.280 7.569 -4.339) 8.729 10.108 ( 2.484 -2.214 4.947) 5.962 10.293 ( -3.022 -3.747 -2.177) 5.283 12.572 ( 1.574 4.260 11.155) 12.044 12.640 ( 3.090 1.889 13.514) 13.991 12.973 ( -0.189 -0.691 -3.317) 3.393 13.169 ( -5.478 -0.215 2.692) 6.108 13.351 ( 2.242 -4.746 3.752) 6.451 13.579 ( -1.852 2.720 -9.483) 10.038 13.837 ( 0.357 1.789 -1.727) 2.512 13.909 ( 2.138 -1.070 -2.776) 3.663 13.975 ( -0.988 -0.889 -3.440) 3.688 14.718 ( 1.767 1.081 -0.205) 2.082 15.279 ( 0.330 4.840 -3.439) 5.947 15.530 ( 0.608 -1.503 -3.441) 3.804 15.635 ( 4.066 1.846 -2.147) 4.954 15.874 ( 0.190 1.502 -2.667) 3.067 16.021 ( -0.933 5.884 -1.189) 6.075 16.353 ( -0.407 -6.999 -6.989) 9.900 16.507 ( -1.499 -2.383 -0.060) 2.816 17.104 ( 4.466 8.005 -22.624) 24.410 17.726 ( 3.241 0.256 -3.566) 4.826 17.863 ( -1.554 5.683 -6.899) 9.073 18.077 ( -0.128 2.261 -5.207) 5.678 18.226 ( -1.751 -4.330 -9.761) 10.821 18.544 ( -4.206 -8.514 10.629) 14.253 18.990 ( -3.282 1.804 11.129) 11.742 19.189 ( 3.489 -2.179 0.777) 4.187 19.247 ( -0.703 0.835 -3.878) 4.028 19.572 ( 5.240 -0.173 4.679) 7.027 19.885 ( -4.671 -4.966 9.603) 11.777 20.123 ( -7.289 -1.505 -6.556) 9.918 20.595 ( 5.286 -2.232 7.062) 9.099 20.806 ( -0.458 2.577 -1.310) 2.927 20.926 ( -1.077 1.069 1.763) 2.326 21.007 ( 1.361 -3.032 5.173) 6.149 21.393 ( 1.122 1.929 -12.823) 13.016 21.930 ( -0.512 1.569 1.397) 2.163 22.253 ( -0.023 0.034 -0.419) 0.421 ======================= Grid point 52 (15/54) ======================= q-point: ( 0.33 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 14.347 17.289 4.857) 22.985 1.686 ( 15.724 16.817 6.108) 23.819 2.121 ( -16.354 -4.514 5.417) 17.810 2.275 ( -14.537 -5.546 1.695) 15.651 2.612 ( -4.076 -11.795 5.111) 13.485 2.818 ( 8.684 -14.968 4.666) 17.923 3.081 ( 9.355 8.423 1.964) 12.741 3.320 ( 1.961 2.776 -3.438) 4.834 3.459 ( 2.400 5.721 4.777) 7.830 3.507 ( -2.802 6.043 1.391) 6.805 3.642 ( -0.630 2.136 -1.478) 2.673 3.768 ( 5.055 -0.251 0.965) 5.152 3.911 ( -0.740 2.990 1.377) 3.374 4.070 ( 0.095 -2.255 -1.857) 2.923 4.222 ( -5.537 5.776 -2.752) 8.461 4.346 ( 0.950 -1.268 6.018) 6.223 4.414 ( 5.217 0.263 1.652) 5.479 4.518 ( 2.577 1.681 1.429) 3.392 4.679 ( -8.062 -9.369 -0.516) 12.371 4.835 ( -19.269 -6.207 5.881) 21.081 5.235 ( 2.397 -11.340 3.630) 12.145 5.271 ( 4.217 -2.963 7.063) 8.744 5.503 ( 2.999 -4.588 3.202) 6.349 5.933 ( 0.523 -0.781 -9.629) 9.675 6.188 ( -1.988 12.020 -1.459) 12.270 6.406 ( 1.590 -0.038 3.848) 4.164 6.536 ( -0.076 -1.998 3.152) 3.733 7.150 ( -5.004 5.605 -2.827) 8.028 7.386 ( 7.603 -0.503 -0.789) 7.661 7.605 ( -1.692 -4.725 -5.470) 7.424 7.852 ( -0.322 5.504 -5.439) 7.745 7.901 ( 0.654 -0.341 -5.574) 5.623 7.949 ( -0.942 0.199 -3.473) 3.604 8.185 ( 4.625 5.205 -0.810) 7.010 8.418 ( -3.469 -5.290 0.648) 6.359 8.549 ( -1.295 -0.827 -0.776) 1.721 8.645 ( 1.676 -1.181 -1.904) 2.798 8.847 ( -0.434 -3.206 5.066) 6.011 8.884 ( 1.151 2.031 -8.986) 9.285 9.034 ( -1.116 1.671 0.839) 2.178 9.266 ( 0.660 -0.645 2.209) 2.394 9.407 ( 1.044 1.867 8.039) 8.318 9.918 ( 1.574 6.187 -2.008) 6.692 10.131 ( 1.206 -2.700 -0.839) 3.074 10.183 ( -2.980 -2.756 0.953) 4.170 12.636 ( 0.366 3.667 11.493) 12.070 12.750 ( 6.121 1.550 12.506) 14.009 12.875 ( -5.963 -4.794 9.204) 11.969 13.136 ( -1.741 6.994 -3.667) 8.087 13.390 ( 4.651 -3.837 -0.359) 6.040 13.483 ( -3.972 -3.606 -7.910) 9.558 13.865 ( -0.288 2.620 -1.905) 3.252 13.941 ( 0.272 -0.859 -5.561) 5.634 13.981 ( 1.200 0.806 -3.631) 3.908 14.748 ( 0.527 0.299 -0.437) 0.747 15.330 ( 0.848 1.866 -4.860) 5.274 15.528 ( 0.708 -1.388 -1.935) 2.484 15.684 ( -1.258 2.832 -2.586) 4.036 15.907 ( 2.075 -0.498 -2.523) 3.304 16.083 ( 0.986 5.656 -2.399) 6.223 16.276 ( -1.636 -4.054 -4.468) 6.251 16.441 ( -0.956 -3.743 2.269) 4.480 17.203 ( 0.917 2.128 -18.640) 18.783 17.737 ( -1.130 0.173 5.351) 5.472 17.928 ( 2.900 2.454 -15.885) 16.333 18.101 ( -0.505 1.132 -9.069) 9.154 18.169 ( -0.299 -0.457 -3.726) 3.765 18.415 ( -1.826 -4.842 5.468) 7.528 18.970 ( -0.184 0.549 17.484) 17.493 19.168 ( -1.840 -0.598 -9.166) 9.368 19.274 ( 1.753 -0.588 1.442) 2.345 19.667 ( 2.110 0.210 9.289) 9.528 19.748 ( -3.234 -2.017 8.060) 8.916 20.032 ( -0.619 -1.064 -9.006) 9.089 20.629 ( 0.015 -0.916 7.745) 7.798 20.835 ( 0.439 2.242 -1.779) 2.896 20.917 ( -0.346 0.411 -0.100) 0.547 21.001 ( 0.844 -2.676 4.237) 5.081 21.429 ( -0.237 2.328 -14.531) 14.718 21.933 ( 0.250 0.136 3.614) 3.625 22.253 ( 0.002 0.035 -0.616) 0.617 ======================= Grid point 53 (16/54) ======================= q-point: (-0.50 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -20.669 -4.068 5.903) 21.876 1.682 ( -24.448 -5.073 6.300) 25.752 2.133 ( 14.424 12.016 3.489) 19.095 2.252 ( 9.091 10.634 2.029) 14.136 2.601 ( 10.909 -2.953 4.646) 12.219 2.819 ( 7.119 -13.923 5.683) 16.638 3.015 ( -13.468 0.481 1.832) 13.600 3.335 ( -0.526 -0.371 -3.623) 3.680 3.482 ( -2.805 -1.088 4.327) 5.270 3.600 ( -0.428 -0.549 3.309) 3.382 3.690 ( -0.082 0.528 -1.386) 1.486 3.735 ( -3.970 -5.250 -1.095) 6.673 3.956 ( 3.838 -0.725 -4.414) 5.894 4.025 ( -6.062 4.361 1.987) 7.727 4.197 ( -5.131 5.184 0.908) 7.350 4.297 ( -7.839 -0.887 8.325) 11.469 4.357 ( 5.594 4.705 2.382) 7.688 4.546 ( 0.934 -3.399 -2.227) 4.170 4.663 ( 4.816 1.336 -4.018) 6.413 4.883 ( 17.848 13.562 9.525) 24.356 5.170 ( 4.343 -8.662 5.451) 11.118 5.364 ( 8.996 -8.441 3.896) 12.937 5.470 ( -1.662 -2.392 4.010) 4.956 5.928 ( -0.169 -0.521 -9.903) 9.918 6.252 ( -4.362 6.411 -1.161) 7.841 6.343 ( -4.744 -0.555 3.155) 5.725 6.544 ( 1.792 -1.195 3.781) 4.351 7.129 ( -4.139 7.251 -3.873) 9.204 7.389 ( -2.909 -5.730 -0.489) 6.445 7.638 ( 7.888 -2.940 -4.709) 9.646 7.874 ( -1.999 1.459 -5.646) 6.165 7.892 ( -2.759 0.332 -6.279) 6.867 7.929 ( -0.460 1.843 -2.388) 3.051 8.194 ( -7.080 -2.082 -0.330) 7.387 8.396 ( 5.190 1.820 -0.506) 5.523 8.556 ( 1.939 0.259 -0.776) 2.104 8.651 ( 1.015 -2.490 -1.101) 2.905 8.822 ( -0.380 0.514 1.039) 1.220 8.900 ( 0.035 -1.112 -5.567) 5.677 9.029 ( -1.437 2.018 0.925) 2.644 9.270 ( 0.578 -0.931 2.156) 2.418 9.405 ( -2.444 0.122 8.007) 8.373 9.979 ( -2.781 -2.016 -2.019) 3.985 10.051 ( -1.102 2.700 -0.007) 2.916 10.211 ( 4.329 -0.660 0.393) 4.397 12.656 ( -1.789 1.810 11.957) 12.224 12.702 ( -6.168 -2.335 10.793) 12.648 12.895 ( 6.487 0.559 9.767) 11.738 13.194 ( -1.951 5.543 -2.637) 6.441 13.300 ( -1.630 -3.880 -2.576) 4.934 13.542 ( 7.325 -2.372 -5.780) 9.628 13.856 ( -2.632 2.170 -1.786) 3.850 13.924 ( -1.564 -0.017 -6.463) 6.650 13.992 ( -0.107 -1.028 -3.024) 3.196 14.743 ( -1.118 -0.006 -0.612) 1.275 15.341 ( -0.785 -0.389 -4.840) 4.919 15.520 ( 0.096 -0.999 -1.593) 1.883 15.671 ( -3.356 3.228 -3.195) 5.647 15.909 ( -0.227 -2.141 -2.111) 3.015 16.153 ( -3.915 -2.979 -1.774) 5.230 16.203 ( 3.100 4.289 -4.320) 6.832 16.447 ( 3.791 -1.150 1.432) 4.212 17.201 ( -2.388 0.346 -18.214) 18.373 17.722 ( -1.180 1.579 2.805) 3.428 17.963 ( -0.595 -2.947 -14.171) 14.486 18.110 ( 1.846 0.411 -10.234) 10.408 18.164 ( -1.480 0.490 -2.075) 2.596 18.403 ( 4.416 -0.257 5.261) 6.873 18.991 ( 2.008 -0.845 17.101) 17.239 19.153 ( -0.522 2.226 -5.762) 6.199 19.271 ( -0.394 -1.688 -1.460) 2.266 19.606 ( -4.871 1.892 7.729) 9.329 19.789 ( 4.844 -0.660 9.931) 11.069 20.064 ( 4.677 -1.777 -10.209) 11.369 20.597 ( -2.749 1.337 8.614) 9.141 20.845 ( -1.016 0.151 -1.684) 1.972 20.933 ( 1.206 0.246 0.514) 1.334 20.980 ( -0.182 -1.452 3.292) 3.602 21.427 ( -2.014 1.424 -14.217) 14.430 21.941 ( 0.579 -0.572 3.547) 3.639 22.253 ( -0.001 -0.001 -0.607) 0.607 ======================= Grid point 58 (17/54) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -0.000 -0.000 4.967) 4.967 1.995 ( -0.000 0.000 3.422) 3.422 2.011 ( -0.000 -0.000 4.635) 4.635 2.371 ( 0.000 -0.000 1.769) 1.769 2.422 ( -0.000 0.000 3.226) 3.226 2.450 ( 0.000 -0.000 6.853) 6.853 3.186 ( 0.000 -0.000 -4.294) 4.294 3.335 ( -0.000 -0.000 -3.109) 3.109 3.482 ( -0.000 -0.000 3.677) 3.677 3.667 ( -0.000 -0.000 -0.572) 0.572 3.714 ( 0.000 -0.000 6.210) 6.210 3.732 ( -0.000 -0.000 -6.261) 6.261 3.883 ( -0.000 -0.000 -3.600) 3.600 4.149 ( 0.000 0.000 6.231) 6.231 4.201 ( -0.000 -0.000 2.658) 2.658 4.380 ( -0.000 -0.000 -1.278) 1.278 4.459 ( 0.000 -0.000 -6.952) 6.952 4.480 ( -0.000 0.000 1.271) 1.271 4.711 ( -0.000 -0.000 13.602) 13.602 4.769 ( 0.000 -0.000 5.266) 5.266 4.852 ( -0.000 -0.000 10.911) 10.911 5.303 ( -0.000 -0.000 1.157) 1.157 5.476 ( -0.000 -0.000 5.169) 5.169 5.919 ( -0.000 -0.000 -9.647) 9.647 6.346 ( -0.000 -0.000 6.243) 6.243 6.421 ( -0.000 -0.000 -1.596) 1.596 6.472 ( -0.000 -0.000 0.360) 0.360 7.253 ( -0.000 -0.000 -6.002) 6.002 7.389 ( 0.000 -0.000 0.111) 0.111 7.503 ( -0.000 -0.000 -2.328) 2.328 7.896 ( -0.000 -0.000 -4.866) 4.866 7.933 ( -0.000 0.000 -6.214) 6.214 7.949 ( -0.000 -0.000 -6.178) 6.178 8.288 ( 0.000 0.000 0.442) 0.442 8.310 ( -0.000 -0.000 0.959) 0.959 8.541 ( -0.000 -0.000 -1.014) 1.014 8.626 ( -0.000 -0.000 -2.181) 2.181 8.806 ( -0.000 -0.000 5.078) 5.078 8.910 ( -0.000 -0.000 -9.842) 9.842 9.051 ( -0.000 -0.000 0.256) 0.256 9.261 ( -0.000 -0.000 4.201) 4.201 9.430 ( -0.000 -0.000 8.679) 8.679 10.011 ( -0.000 -0.000 -4.270) 4.270 10.082 ( -0.000 0.000 -0.457) 0.457 10.144 ( -0.000 -0.000 2.226) 2.226 12.712 ( -0.000 -0.000 10.582) 10.582 12.736 ( -0.000 -0.000 12.471) 12.471 12.822 ( -0.000 -0.000 11.436) 11.436 13.272 ( -0.000 -0.000 -4.016) 4.016 13.321 ( -0.000 -0.000 -2.013) 2.013 13.403 ( 0.000 0.000 -7.498) 7.498 13.917 ( 0.000 -0.000 -1.123) 1.123 13.921 ( -0.000 0.000 -6.669) 6.669 13.984 ( 0.000 -0.000 -3.149) 3.149 14.753 ( -0.000 -0.000 -0.912) 0.912 15.348 ( -0.000 -0.000 -5.070) 5.070 15.514 ( -0.000 -0.000 0.055) 0.055 15.730 ( -0.000 -0.000 -6.788) 6.788 15.888 ( -0.000 -0.000 -1.891) 1.891 16.160 ( -0.000 -0.000 -4.573) 4.573 16.244 ( -0.000 -0.000 -0.119) 0.119 16.371 ( 0.000 -0.000 2.916) 2.916 17.228 ( -0.000 -0.000 -17.443) 17.443 17.749 ( -0.000 -0.000 5.987) 5.987 17.942 ( -0.000 -0.000 -17.545) 17.545 18.089 ( -0.000 -0.000 -6.695) 6.695 18.203 ( -0.000 0.000 -4.025) 4.025 18.346 ( -0.000 -0.000 2.790) 2.790 18.970 ( -0.000 -0.000 16.619) 16.619 19.165 ( -0.000 -0.000 -7.070) 7.070 19.267 ( -0.000 -0.000 2.849) 2.849 19.674 ( 0.000 -0.000 10.696) 10.696 19.727 ( -0.000 -0.000 7.846) 7.846 20.008 ( 0.000 -0.000 -13.034) 13.034 20.627 ( -0.000 -0.000 10.091) 10.091 20.864 ( -0.000 -0.000 -1.153) 1.153 20.920 ( -0.000 0.000 -0.705) 0.705 20.967 ( -0.000 -0.000 2.587) 2.587 21.459 ( -0.000 -0.000 -15.428) 15.428 21.932 ( -0.000 -0.000 4.749) 4.749 22.254 ( -0.000 -0.000 -0.675) 0.675 ======================= Grid point 86 (18/54) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 0.000 0.000 30.357) 30.357 1.336 ( 0.000 0.000 30.937) 30.937 2.204 ( -0.000 0.000 48.760) 48.760 2.810 ( 0.000 0.000 -0.502) 0.502 2.907 ( 0.000 0.000 -1.455) 1.455 2.940 ( 0.000 0.000 -7.224) 7.224 3.158 ( 0.000 0.000 6.786) 6.786 3.201 ( 0.000 0.000 2.173) 2.173 3.357 ( 0.000 0.000 6.500) 6.500 3.565 ( 0.000 0.000 6.300) 6.300 3.769 ( 0.000 0.000 -5.865) 5.865 3.852 ( 0.000 0.000 -9.034) 9.034 3.880 ( 0.000 0.000 16.065) 16.065 4.067 ( 0.000 0.000 -4.413) 4.413 4.153 ( 0.000 0.000 12.351) 12.351 4.380 ( 0.000 0.000 -4.367) 4.367 4.698 ( 0.000 0.000 -11.434) 11.434 4.819 ( 0.000 0.000 -5.566) 5.566 5.036 ( 0.000 0.000 3.075) 3.075 5.170 ( 0.000 0.000 -2.042) 2.042 5.235 ( 0.000 0.000 -1.819) 1.819 5.439 ( 0.000 0.000 -7.119) 7.119 5.700 ( 0.000 0.000 -2.286) 2.286 5.952 ( 0.000 0.000 9.911) 9.911 6.001 ( 0.000 0.000 -5.819) 5.819 6.148 ( 0.000 0.000 -7.078) 7.078 6.484 ( 0.000 0.000 5.806) 5.806 6.996 ( 0.000 0.000 -11.874) 11.874 7.173 ( 0.000 0.000 -5.649) 5.649 7.501 ( 0.000 0.000 -11.377) 11.377 7.596 ( 0.000 0.000 -7.590) 7.590 7.692 ( 0.000 0.000 -5.484) 5.484 7.866 ( 0.000 0.000 8.590) 8.590 7.992 ( 0.000 0.000 5.867) 5.867 8.455 ( 0.000 0.000 -14.236) 14.236 8.669 ( 0.000 0.000 6.280) 6.280 8.725 ( 0.000 0.000 7.899) 7.899 8.842 ( 0.000 0.000 -0.825) 0.825 8.893 ( 0.000 0.000 4.986) 4.986 9.205 ( 0.000 0.000 9.183) 9.183 9.247 ( 0.000 0.000 -4.517) 4.517 9.347 ( 0.000 0.000 3.811) 3.811 9.588 ( 0.000 0.000 1.676) 1.676 10.266 ( 0.000 0.000 6.757) 6.757 10.310 ( 0.000 0.000 -4.895) 4.895 12.705 ( 0.000 0.000 -12.618) 12.618 12.808 ( 0.000 0.000 19.687) 19.687 12.815 ( 0.000 0.000 -13.507) 13.507 12.984 ( 0.000 0.000 23.131) 23.131 13.378 ( 0.000 0.000 0.316) 0.316 13.539 ( 0.000 0.000 -9.427) 9.427 13.592 ( 0.000 0.000 -0.808) 0.808 13.840 ( 0.000 0.000 -5.923) 5.923 14.653 ( 0.000 0.000 0.185) 0.185 14.679 ( 0.000 0.000 0.794) 0.794 14.736 ( 0.000 0.000 -0.056) 0.056 15.482 ( 0.000 0.000 0.108) 0.108 15.598 ( 0.000 0.000 -6.620) 6.620 15.615 ( 0.000 0.000 -1.249) 1.249 15.766 ( 0.000 0.000 -4.658) 4.658 16.395 ( 0.000 0.000 -5.871) 5.871 16.456 ( 0.000 0.000 -10.243) 10.243 16.492 ( 0.000 0.000 -0.748) 0.748 17.412 ( 0.000 0.000 -2.210) 2.210 17.748 ( 0.000 0.000 -7.022) 7.022 18.042 ( 0.000 0.000 -0.076) 0.076 18.170 ( 0.000 0.000 -4.559) 4.559 18.913 ( 0.000 0.000 -3.939) 3.939 18.974 ( 0.000 0.000 1.199) 1.199 19.381 ( 0.000 0.000 16.792) 16.792 19.406 ( 0.000 0.000 -0.701) 0.701 19.533 ( 0.000 0.000 -0.221) 0.221 19.980 ( 0.000 0.000 -3.828) 3.828 20.113 ( 0.000 0.000 -3.455) 3.455 20.647 ( 0.000 0.000 -3.080) 3.080 20.834 ( 0.000 0.000 1.509) 1.509 20.945 ( 0.000 0.000 1.046) 1.046 21.165 ( 0.000 0.000 -0.157) 0.157 21.364 ( 0.000 0.000 -3.157) 3.157 21.782 ( 0.000 0.000 2.476) 2.476 22.251 ( 0.000 0.000 -0.053) 0.053 ======================= Grid point 87 (19/54) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -0.297 -0.171 26.402) 26.404 1.432 ( 7.708 4.450 25.605) 27.108 2.481 ( 11.838 6.834 31.781) 34.596 2.696 ( -0.847 -0.489 6.464) 6.538 2.818 ( -7.702 -4.447 0.294) 8.899 2.991 ( 2.595 1.498 -2.580) 3.954 3.106 ( -3.349 -1.933 5.281) 6.546 3.226 ( 1.868 1.079 3.028) 3.718 3.436 ( 2.582 1.491 6.157) 6.840 3.534 ( -1.626 -0.939 2.866) 3.427 3.708 ( -5.309 -3.065 -0.684) 6.168 3.785 ( -1.725 -0.996 -4.920) 5.308 3.908 ( 2.072 1.196 8.076) 8.423 3.982 ( -2.813 -1.624 -0.359) 3.268 4.216 ( -0.809 -0.467 1.901) 2.118 4.304 ( -3.073 -1.774 -3.465) 4.960 4.577 ( -6.638 -3.832 -9.061) 11.868 4.844 ( -4.724 -2.727 3.188) 6.318 4.928 ( -0.554 -0.320 3.910) 3.962 5.119 ( -2.191 -1.265 0.232) 2.541 5.265 ( 1.071 0.618 0.962) 1.567 5.508 ( 2.590 1.495 -6.341) 7.011 5.721 ( 2.089 1.206 -3.482) 4.236 5.858 ( -5.701 -3.292 1.009) 6.660 5.957 ( -6.860 -3.961 -2.885) 8.430 6.233 ( 10.403 6.006 2.232) 12.218 6.570 ( 3.981 2.298 2.827) 5.397 6.999 ( 0.780 0.450 -10.317) 10.356 7.233 ( 3.608 2.083 -5.421) 6.837 7.542 ( -2.753 -1.589 -5.393) 6.261 7.596 ( 2.074 1.197 -18.128) 18.285 7.671 ( 1.003 0.579 -2.510) 2.765 7.938 ( 1.988 1.148 2.520) 3.409 7.994 ( 2.526 1.459 5.950) 6.627 8.441 ( -0.505 -0.291 -12.018) 12.032 8.632 ( -2.197 -1.268 5.118) 5.712 8.692 ( -2.139 -1.235 3.401) 4.203 8.810 ( -1.787 -1.032 3.527) 4.086 8.947 ( 2.389 1.380 4.064) 4.912 9.179 ( -1.557 -0.899 7.050) 7.275 9.231 ( -0.285 -0.165 -3.043) 3.060 9.399 ( 3.425 1.977 4.360) 5.886 9.660 ( 4.847 2.799 1.601) 5.822 10.224 ( -3.001 -1.732 -0.108) 3.467 10.307 ( -0.650 -0.375 0.842) 1.128 12.723 ( 2.354 1.359 -11.882) 12.189 12.828 ( 1.983 1.145 17.327) 17.477 12.982 ( 0.451 0.260 18.586) 18.593 13.024 ( 10.779 6.223 -10.777) 16.464 13.381 ( 0.110 0.063 0.770) 0.781 13.491 ( -2.750 -1.587 -3.908) 5.035 13.644 ( 3.549 2.049 -5.981) 7.250 13.850 ( 0.566 0.327 -5.593) 5.632 14.217 ( -17.238 -9.953 6.943) 21.082 14.710 ( 1.902 1.098 0.835) 2.349 15.070 ( 9.499 5.484 -4.180) 11.738 15.405 ( -1.828 -1.056 -6.328) 6.671 15.619 ( 2.576 1.487 -1.008) 3.141 15.770 ( 2.528 1.459 -6.062) 6.728 15.788 ( 4.853 2.802 -4.048) 6.913 16.296 ( -4.493 -2.594 -8.802) 10.217 16.495 ( -0.187 -0.108 -2.748) 2.756 16.580 ( 6.948 4.012 -10.326) 13.077 17.497 ( 6.231 3.597 -2.451) 7.601 17.755 ( 0.652 0.376 -6.816) 6.858 18.006 ( -2.844 -1.642 -1.635) 3.668 18.156 ( -0.987 -0.570 -2.614) 2.852 18.852 ( -5.123 -2.958 0.222) 5.920 19.002 ( 2.122 1.225 0.507) 2.503 19.203 ( -9.020 -5.208 5.367) 11.717 19.387 ( -1.441 -0.832 -0.258) 1.684 19.618 ( 4.456 2.573 5.525) 7.550 20.015 ( -0.346 -0.200 -1.617) 1.665 20.101 ( 0.165 0.095 0.270) 0.330 20.655 ( 0.879 0.507 -2.541) 2.736 20.802 ( -2.345 -1.354 0.871) 2.845 20.952 ( 0.337 0.195 1.449) 1.500 21.162 ( -0.499 -0.288 -2.034) 2.114 21.240 ( -5.612 -3.240 1.759) 6.714 21.860 ( 3.665 2.116 -1.086) 4.369 22.247 ( -0.303 -0.175 -0.289) 0.454 ======================= Grid point 88 (20/54) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 13.906 8.029 11.003) 19.466 1.685 ( 12.331 7.119 16.067) 21.468 2.356 ( -11.305 -6.527 1.754) 13.172 2.504 ( -15.485 -8.940 4.148) 18.355 2.907 ( -7.729 -4.462 5.597) 10.534 3.017 ( 4.671 2.697 2.316) 5.870 3.145 ( 10.570 6.102 15.273) 19.551 3.265 ( 3.369 1.945 4.303) 5.801 3.406 ( -3.746 -2.162 0.793) 4.397 3.558 ( -0.360 -0.208 2.440) 2.476 3.635 ( 4.507 2.602 6.416) 8.261 3.787 ( 2.616 1.510 -1.365) 3.315 3.961 ( 1.497 0.864 8.151) 8.332 3.986 ( -6.355 -3.669 -10.634) 12.920 4.073 ( 2.006 1.158 -1.997) 3.059 4.336 ( -2.545 -1.470 -5.146) 5.926 4.403 ( -0.368 -0.212 1.415) 1.478 4.758 ( -1.073 -0.619 7.262) 7.367 4.838 ( -6.808 -3.931 6.778) 10.380 5.101 ( -7.486 -4.322 1.578) 8.787 5.241 ( 0.829 0.479 5.323) 5.409 5.487 ( -0.638 -0.368 0.215) 0.767 5.740 ( -4.207 -2.429 1.204) 5.005 5.791 ( 0.502 0.290 -5.341) 5.372 5.909 ( 5.156 2.977 0.143) 5.956 6.422 ( 3.385 1.954 0.878) 4.006 6.643 ( 2.095 1.209 3.062) 3.902 7.020 ( -0.871 -0.503 -7.453) 7.520 7.310 ( 3.384 1.953 -4.960) 6.314 7.467 ( -1.007 -0.581 -10.307) 10.372 7.631 ( 2.046 1.181 -8.221) 8.553 7.741 ( 2.363 1.364 -7.407) 7.894 7.893 ( -3.710 -2.142 -3.468) 5.512 8.114 ( 4.914 2.837 3.496) 6.665 8.471 ( 2.683 1.549 -10.289) 10.746 8.570 ( -3.334 -1.925 2.665) 4.683 8.606 ( -3.770 -2.176 2.774) 5.162 8.789 ( 0.097 0.056 3.146) 3.148 8.979 ( -0.241 -0.139 2.406) 2.423 9.113 ( -2.343 -1.353 6.166) 6.733 9.269 ( 1.998 1.153 -0.246) 2.320 9.491 ( 3.623 2.092 4.682) 6.279 9.800 ( 6.037 3.485 1.989) 7.249 10.128 ( -4.537 -2.620 -4.511) 6.914 10.278 ( -1.460 -0.843 3.279) 3.687 12.808 ( 3.908 2.256 -8.454) 9.583 12.889 ( 1.991 1.149 14.625) 14.804 13.010 ( 2.721 1.571 13.360) 13.725 13.188 ( 1.129 0.652 0.913) 1.591 13.352 ( -2.004 -1.157 -1.837) 2.955 13.463 ( -0.152 -0.088 -1.308) 1.320 13.740 ( 3.430 1.980 -8.881) 9.724 13.862 ( 0.611 0.353 -4.160) 4.219 13.888 ( -8.454 -4.881 2.746) 10.141 14.751 ( 1.035 0.598 0.985) 1.549 15.197 ( 2.318 1.338 -3.291) 4.241 15.398 ( 0.097 0.056 -8.692) 8.692 15.681 ( 1.290 0.745 0.036) 1.489 15.811 ( 2.792 1.612 -5.085) 6.021 15.901 ( 3.270 1.888 -5.847) 6.961 16.207 ( -2.503 -1.445 -7.494) 8.032 16.463 ( -2.159 -1.247 -4.246) 4.924 16.748 ( 5.380 3.106 -15.885) 17.057 17.656 ( 4.646 2.683 -3.091) 6.192 17.804 ( 3.787 2.186 -3.184) 5.409 17.912 ( -3.864 -2.231 -4.406) 6.270 18.132 ( -0.799 -0.461 -0.945) 1.321 18.677 ( -7.661 -4.423 6.275) 10.846 19.019 ( -3.433 -1.982 -4.549) 6.033 19.095 ( 2.809 1.622 0.802) 3.341 19.339 ( -2.322 -1.341 -1.609) 3.128 19.735 ( 4.480 2.586 4.490) 6.850 19.939 ( -3.797 -2.192 4.936) 6.602 20.104 ( -0.976 -0.563 6.335) 6.434 20.687 ( 0.874 0.504 -1.129) 1.514 20.758 ( -0.097 -0.056 -1.964) 1.967 20.946 ( -0.838 -0.484 2.260) 2.458 21.119 ( -2.061 -1.190 -7.584) 7.948 21.184 ( -0.227 -0.131 3.763) 3.772 21.925 ( 1.776 1.025 -1.849) 2.761 22.239 ( -0.251 -0.145 -0.725) 0.781 ======================= Grid point 89 (21/54) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 7.158 4.132 0.981) 8.323 1.958 ( -7.054 -4.072 7.392) 10.999 2.071 ( 7.533 4.349 3.672) 9.441 2.142 ( -8.273 -4.776 13.140) 16.245 2.763 ( -0.536 -0.309 3.034) 3.096 3.114 ( 1.924 1.111 4.004) 4.578 3.193 ( -3.975 -2.295 7.403) 8.710 3.276 ( -1.532 -0.885 -0.796) 1.940 3.512 ( 8.539 4.930 -3.416) 10.435 3.568 ( 0.345 0.199 4.088) 4.107 3.677 ( 1.433 0.827 1.817) 2.458 3.808 ( -4.847 -2.799 -5.644) 7.949 3.841 ( -6.539 -3.775 -3.360) 8.265 3.997 ( 0.796 0.460 6.682) 6.745 4.171 ( 8.160 4.711 5.466) 10.893 4.385 ( 3.693 2.132 -9.428) 10.348 4.452 ( -1.658 -0.957 0.596) 2.005 4.572 ( -5.499 -3.175 8.722) 10.788 4.770 ( -11.523 -6.653 11.586) 17.643 4.929 ( 11.724 6.769 15.879) 20.867 5.302 ( 0.483 0.279 1.430) 1.535 5.514 ( 1.692 0.977 1.831) 2.678 5.637 ( -2.556 -1.476 1.430) 3.280 5.785 ( -1.287 -0.743 -5.013) 5.229 6.063 ( 4.576 2.642 0.338) 5.295 6.406 ( -3.369 -1.945 -1.361) 4.122 6.675 ( 0.297 0.171 3.805) 3.821 6.957 ( -2.403 -1.387 -5.971) 6.584 7.380 ( -0.312 -0.180 -6.204) 6.214 7.500 ( 3.773 2.179 -10.669) 11.524 7.689 ( 1.346 0.777 -6.009) 6.207 7.751 ( -3.011 -1.738 -6.781) 7.620 7.820 ( 1.002 0.578 -7.213) 7.305 8.217 ( 1.891 1.092 1.753) 2.800 8.430 ( -3.626 -2.094 2.485) 4.869 8.557 ( 1.518 0.877 -10.965) 11.105 8.573 ( 0.597 0.345 3.939) 3.999 8.780 ( -0.925 -0.534 3.819) 3.966 8.951 ( -1.047 -0.605 0.704) 1.399 9.094 ( 0.489 0.282 7.219) 7.241 9.294 ( -0.135 -0.078 0.125) 0.200 9.549 ( 0.355 0.205 5.977) 5.991 9.943 ( 4.357 2.516 -0.217) 5.036 10.012 ( -3.655 -2.111 -3.116) 5.247 10.254 ( -0.091 -0.053 2.272) 2.274 12.865 ( -0.690 -0.398 6.159) 6.211 12.903 ( -0.071 -0.041 -1.832) 1.834 13.107 ( 1.145 0.661 6.229) 6.368 13.144 ( -0.453 -0.262 14.545) 14.555 13.317 ( -0.137 -0.079 0.338) 0.373 13.469 ( 1.517 0.876 -2.767) 3.275 13.761 ( -2.347 -1.355 -9.893) 10.257 13.784 ( -0.432 -0.249 -1.101) 1.209 13.900 ( 1.905 1.100 -4.019) 4.582 14.755 ( -0.720 -0.416 0.980) 1.285 15.232 ( 0.834 0.482 -4.715) 4.812 15.395 ( -0.272 -0.157 -8.172) 8.178 15.667 ( -1.936 -1.117 0.363) 2.264 15.885 ( 1.147 0.662 -3.942) 4.159 15.968 ( 3.263 1.884 -6.744) 7.725 16.154 ( -2.546 -1.470 -5.063) 5.855 16.421 ( -0.380 -0.219 -5.644) 5.661 16.821 ( 0.386 0.223 -16.969) 16.974 17.694 ( -1.535 -0.886 -1.990) 2.665 17.822 ( 0.224 0.130 -2.308) 2.323 17.918 ( 0.292 0.169 -7.812) 7.819 18.145 ( 2.376 1.372 1.661) 3.207 18.547 ( -1.199 -0.692 6.148) 6.302 18.959 ( -0.909 -0.525 -5.295) 5.398 19.173 ( 1.717 0.991 -2.517) 3.204 19.287 ( -0.926 -0.534 -0.187) 1.085 19.758 ( -2.851 -1.646 2.354) 4.047 19.943 ( 4.504 2.600 11.825) 12.918 20.066 ( -1.480 -0.854 5.318) 5.585 20.673 ( -1.315 -0.759 0.155) 1.527 20.803 ( 2.238 1.292 -2.943) 3.916 20.929 ( 0.157 0.091 2.197) 2.204 21.068 ( -2.265 -1.308 -5.008) 5.650 21.186 ( 0.255 0.147 -0.688) 0.749 21.954 ( 0.486 0.281 -1.999) 2.076 22.236 ( 0.026 0.015 -0.949) 0.949 ======================= Grid point 91 (22/54) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -15.236 -8.796 11.801) 21.184 1.734 ( -12.295 -7.098 20.746) 25.139 2.368 ( 16.571 9.567 -0.790) 19.151 2.386 ( 10.561 6.097 2.974) 12.552 2.864 ( 0.461 0.266 7.611) 7.630 2.971 ( -2.938 -1.696 12.761) 13.205 3.158 ( -1.975 -1.140 3.734) 4.375 3.326 ( 2.470 1.426 2.028) 3.500 3.503 ( -0.499 -0.288 -0.830) 1.011 3.579 ( -9.825 -5.672 7.766) 13.748 3.675 ( -4.212 -2.432 -0.365) 4.878 3.717 ( 0.734 0.423 -1.647) 1.852 3.808 ( 7.325 4.229 -8.369) 11.898 4.042 ( 2.624 1.515 2.637) 4.017 4.197 ( -4.159 -2.401 4.989) 6.925 4.283 ( -0.194 -0.112 -4.635) 4.640 4.433 ( -0.187 -0.108 4.168) 4.174 4.606 ( 1.187 0.685 2.695) 3.023 4.800 ( 10.520 6.074 8.020) 14.557 5.223 ( 0.564 0.326 5.161) 5.202 5.327 ( 10.610 6.126 5.303) 13.350 5.470 ( -5.143 -2.969 1.484) 6.121 5.682 ( 4.892 2.824 1.119) 5.759 5.744 ( -1.066 -0.616 -6.620) 6.734 6.047 ( -4.881 -2.818 -4.069) 6.951 6.338 ( -2.706 -1.562 2.912) 4.271 6.648 ( -2.397 -1.384 2.890) 4.002 6.934 ( 0.420 0.243 -7.563) 7.579 7.315 ( -3.859 -2.228 -4.761) 6.521 7.581 ( 1.966 1.135 -13.475) 13.665 7.639 ( -2.580 -1.489 -9.366) 9.828 7.721 ( -0.769 -0.444 -5.564) 5.634 7.890 ( 3.077 1.776 -2.807) 4.528 8.123 ( -6.936 -4.004 4.682) 9.277 8.478 ( 4.671 2.697 -1.105) 5.505 8.530 ( -1.962 -1.133 -7.216) 7.563 8.628 ( 2.538 1.465 3.102) 4.267 8.766 ( 0.193 0.111 4.621) 4.626 8.946 ( 0.524 0.302 0.601) 0.852 9.124 ( 1.804 1.042 7.653) 7.932 9.271 ( -1.346 -0.777 -0.572) 1.656 9.495 ( -4.316 -2.492 6.157) 7.921 9.855 ( -6.362 -3.673 -2.585) 7.788 10.101 ( 5.387 3.110 0.480) 6.239 10.277 ( 1.597 0.922 1.185) 2.191 12.798 ( -3.603 -2.080 -4.640) 6.232 12.878 ( -2.078 -1.200 11.397) 11.647 13.020 ( -2.978 -1.719 11.527) 12.029 13.225 ( 0.835 0.482 4.685) 4.783 13.317 ( -0.728 -0.420 -3.670) 3.765 13.507 ( 0.954 0.551 -3.725) 3.885 13.683 ( -3.478 -2.008 -8.815) 9.687 13.847 ( 4.523 2.612 -4.328) 6.783 13.940 ( 3.683 2.127 4.488) 6.183 14.721 ( -1.809 -1.044 0.799) 2.236 15.252 ( 0.345 0.199 -3.239) 3.263 15.366 ( -2.270 -1.311 -9.163) 9.531 15.602 ( -2.757 -1.592 -0.383) 3.206 15.840 ( -3.163 -1.826 -3.800) 5.271 16.056 ( -5.203 -3.004 -4.086) 7.265 16.100 ( 6.298 3.636 -8.792) 11.410 16.443 ( 1.406 0.812 -5.057) 5.311 16.768 ( -4.625 -2.670 -15.364) 16.266 17.614 ( -4.227 -2.440 -1.545) 5.119 17.832 ( -3.230 -1.865 -5.791) 6.888 17.904 ( 3.078 1.777 -7.206) 8.035 18.177 ( -0.224 -0.129 2.057) 2.073 18.660 ( 8.771 5.064 6.697) 12.142 18.973 ( 1.714 0.990 -3.275) 3.826 19.148 ( -1.762 -1.018 -4.286) 4.744 19.325 ( 2.702 1.560 1.157) 3.328 19.680 ( -3.031 -1.750 7.347) 8.138 20.028 ( 0.661 0.382 3.501) 3.583 20.078 ( 2.875 1.660 3.960) 5.167 20.643 ( -0.697 -0.402 0.520) 0.958 20.820 ( -0.475 -0.274 -1.012) 1.151 20.968 ( 0.923 0.533 -0.504) 1.179 21.034 ( 1.815 1.048 2.275) 3.093 21.193 ( 0.247 0.143 -3.387) 3.399 21.943 ( -1.513 -0.873 -2.429) 2.992 22.240 ( 0.259 0.150 -0.761) 0.817 ======================= Grid point 92 (23/54) ======================= q-point: (-0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -0.443 -0.256 25.748) 25.753 1.456 ( -9.001 -5.197 27.734) 29.617 2.460 ( -12.282 -7.091 33.712) 36.573 2.685 ( 5.885 3.398 2.749) 7.330 2.759 ( 9.499 5.484 -1.117) 11.025 3.022 ( -2.054 -1.186 -0.567) 2.438 3.145 ( 1.423 0.821 6.226) 6.439 3.237 ( -6.177 -3.566 1.118) 7.219 3.434 ( -2.807 -1.620 8.358) 8.964 3.526 ( 2.186 1.262 1.362) 2.868 3.694 ( 4.662 2.692 -1.882) 5.703 3.776 ( 4.219 2.436 -1.311) 5.046 3.924 ( -3.066 -1.770 4.691) 5.877 4.011 ( 3.339 1.928 -3.984) 5.544 4.188 ( -2.115 -1.221 7.615) 7.997 4.342 ( 4.232 2.443 -6.065) 7.788 4.539 ( 7.597 4.386 -5.998) 10.627 4.721 ( 9.067 5.235 4.270) 11.307 4.982 ( 2.602 1.503 2.250) 3.754 5.164 ( -1.729 -0.998 0.310) 2.020 5.309 ( -5.634 -3.253 0.948) 6.575 5.504 ( -0.998 -0.576 -5.652) 5.768 5.696 ( -0.473 -0.273 -2.332) 2.395 5.894 ( 9.424 5.441 -1.232) 10.951 5.970 ( -0.046 -0.026 -4.570) 4.570 6.197 ( -7.666 -4.426 3.381) 9.476 6.566 ( -4.072 -2.351 3.534) 5.882 6.971 ( 2.090 1.206 -9.938) 10.227 7.221 ( -3.294 -1.902 -5.202) 6.444 7.590 ( -0.680 -0.393 -12.742) 12.766 7.601 ( -3.602 -2.080 -13.283) 13.919 7.677 ( -0.327 -0.189 -2.180) 2.212 7.924 ( -2.175 -1.256 3.337) 4.177 7.989 ( -1.456 -0.841 6.258) 6.480 8.462 ( -1.345 -0.776 -12.794) 12.888 8.612 ( 4.159 2.401 4.947) 6.895 8.689 ( 2.283 1.318 5.656) 6.240 8.797 ( 2.122 1.225 3.160) 3.999 8.946 ( -1.383 -0.798 2.030) 2.583 9.173 ( 1.854 1.071 8.529) 8.793 9.246 ( -0.394 -0.227 -2.983) 3.017 9.384 ( -3.270 -1.888 4.939) 6.217 9.686 ( -6.643 -3.835 0.219) 7.674 10.216 ( 3.631 2.097 1.379) 4.414 10.309 ( 0.627 0.362 -0.112) 0.732 12.720 ( -2.132 -1.231 -11.036) 11.307 12.826 ( -1.624 -0.938 16.802) 16.907 12.980 ( -1.374 -0.793 15.686) 15.766 13.039 ( -11.454 -6.613 -9.192) 16.106 13.359 ( 1.974 1.140 1.654) 2.816 13.528 ( 0.474 0.273 -4.329) 4.363 13.614 ( -1.637 -0.945 -5.654) 5.962 13.857 ( -1.235 -0.713 -6.348) 6.506 14.232 ( 16.793 9.696 7.979) 20.969 14.680 ( -1.125 -0.650 0.677) 1.465 15.109 ( -12.233 -7.062 -4.994) 14.982 15.386 ( 4.035 2.330 -5.310) 7.064 15.564 ( -0.159 -0.092 -1.039) 1.055 15.779 ( -1.670 -0.964 -4.898) 5.264 15.856 ( -10.583 -6.110 -5.339) 13.335 16.271 ( 6.757 3.901 -8.607) 11.617 16.470 ( 0.649 0.374 -3.814) 3.886 16.608 ( -7.326 -4.230 -9.387) 12.637 17.488 ( -5.236 -3.023 -2.477) 6.534 17.762 ( -1.461 -0.844 -7.006) 7.206 17.999 ( 3.350 1.934 -2.736) 4.738 18.168 ( -0.156 -0.090 -1.551) 1.562 18.854 ( 5.116 2.954 0.284) 5.914 18.992 ( -0.840 -0.485 1.044) 1.425 19.212 ( 7.904 4.563 3.460) 9.760 19.383 ( 1.749 1.010 -0.046) 2.020 19.604 ( -3.205 -1.851 7.589) 8.444 20.028 ( -1.446 -0.835 -3.828) 4.176 20.105 ( -0.044 -0.026 0.865) 0.866 20.644 ( 0.354 0.204 -1.679) 1.728 20.818 ( 0.644 0.372 0.480) 0.885 20.953 ( -0.691 -0.399 0.823) 1.146 21.148 ( 3.049 1.760 3.324) 4.841 21.229 ( 5.297 3.058 -2.179) 6.494 21.870 ( -4.364 -2.520 -1.537) 5.269 22.247 ( 0.269 0.156 -0.303) 0.434 ======================= Grid point 94 (24/54) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 6.205 11.946 15.458) 20.498 1.631 ( 5.092 12.688 20.764) 24.861 2.452 ( -4.569 -8.089 0.475) 9.303 2.584 ( -3.264 -13.471 1.983) 14.002 2.830 ( 7.157 3.754 17.196) 19.001 2.992 ( -1.075 -2.515 2.572) 3.755 3.071 ( -4.234 -0.907 7.750) 8.878 3.282 ( -2.073 1.327 4.449) 5.085 3.472 ( -1.286 3.090 1.239) 3.569 3.539 ( 4.096 5.075 5.252) 8.373 3.664 ( -1.079 -0.388 1.807) 2.140 3.721 ( -1.314 -2.595 -0.468) 2.946 3.904 ( 2.595 -3.815 -8.180) 9.392 4.019 ( 1.259 5.907 5.823) 8.389 4.213 ( -4.888 0.128 -1.915) 5.251 4.252 ( 0.933 -3.870 -2.651) 4.783 4.449 ( -1.256 -2.394 0.900) 2.849 4.687 ( 3.700 -5.619 4.881) 8.312 4.878 ( -3.929 -8.303 4.994) 10.455 5.164 ( -2.412 3.136 1.217) 4.139 5.335 ( -4.843 4.416 3.683) 7.519 5.495 ( 0.844 -5.178 0.097) 5.248 5.662 ( -5.823 -10.298 3.535) 12.347 5.744 ( 2.584 0.456 -4.525) 5.230 6.011 ( -0.056 7.968 -4.661) 9.231 6.365 ( 6.476 4.621 3.118) 8.544 6.613 ( 0.246 0.865 2.055) 2.243 6.993 ( 3.915 -0.131 -8.923) 9.745 7.280 ( 1.103 2.297 -3.808) 4.582 7.523 ( -5.073 -0.457 -10.087) 11.300 7.633 ( 0.926 2.530 -11.866) 12.168 7.717 ( 1.531 1.967 -6.196) 6.679 7.919 ( -1.104 -2.390 -1.581) 3.070 8.080 ( 3.685 6.053 5.008) 8.678 8.466 ( -0.595 1.885 -10.191) 10.381 8.560 ( -0.406 -4.734 2.666) 5.448 8.646 ( -1.831 -2.634 2.743) 4.220 8.780 ( 0.489 -0.749 3.958) 4.058 8.945 ( -0.124 -2.014 2.113) 2.922 9.158 ( -0.281 -1.055 7.260) 7.342 9.251 ( 0.317 1.915 -1.238) 2.302 9.466 ( 2.736 4.449 5.165) 7.346 9.785 ( 1.776 7.147 0.023) 7.365 10.151 ( -1.668 -4.598 -1.845) 5.228 10.284 ( -1.117 -1.919 2.073) 3.038 12.781 ( 2.619 3.830 -8.429) 9.621 12.875 ( 2.316 3.179 15.105) 15.608 12.991 ( 0.136 0.937 13.846) 13.878 13.195 ( 1.496 5.997 -4.040) 7.385 13.351 ( 1.261 -2.026 -0.423) 2.424 13.468 ( -3.090 -1.291 -1.938) 3.869 13.695 ( 3.889 2.757 -8.342) 9.608 13.865 ( -0.506 -0.188 -6.318) 6.341 13.969 ( -6.728 -9.333 7.087) 13.513 14.723 ( 2.014 0.753 0.796) 2.293 15.212 ( -0.571 4.372 -3.074) 5.375 15.379 ( 1.777 -0.245 -8.828) 9.008 15.621 ( 4.294 0.911 -0.932) 4.487 15.799 ( -0.165 2.152 -4.265) 4.780 15.958 ( -1.256 8.212 -5.152) 9.775 16.189 ( 0.295 -5.984 -8.334) 10.264 16.461 ( -0.271 -2.326 -4.302) 4.898 16.724 ( 2.877 6.863 -14.429) 16.235 17.602 ( 4.427 4.812 -2.303) 6.932 17.794 ( 0.764 3.491 -5.949) 6.940 17.935 ( -1.895 -4.150 -4.700) 6.550 18.158 ( -1.326 0.737 0.295) 1.546 18.720 ( -4.865 -9.179 5.858) 11.926 19.003 ( 0.621 -2.485 -1.634) 3.038 19.121 ( -1.682 0.854 -2.047) 2.784 19.349 ( -0.966 -2.536 -0.608) 2.781 19.683 ( 3.902 3.146 7.193) 8.767 19.992 ( -3.869 -1.339 0.566) 4.133 20.101 ( -0.306 -1.590 5.503) 5.736 20.661 ( 1.990 0.400 -1.044) 2.282 20.792 ( -2.048 0.786 -0.744) 2.317 20.959 ( -0.648 0.382 0.783) 1.086 21.085 ( 0.193 -5.502 0.847) 5.571 21.200 ( -0.053 0.041 -2.087) 2.088 21.922 ( 0.636 2.600 -2.118) 3.414 22.242 ( -0.200 -0.274 -0.632) 0.717 ======================= Grid point 95 (25/54) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 11.977 16.944 4.187) 21.168 1.894 ( 8.516 10.318 11.523) 17.657 2.227 ( -12.772 -6.235 -0.215) 14.214 2.326 ( -12.092 -3.664 7.769) 14.832 2.731 ( -5.201 -10.809 5.741) 13.299 2.880 ( 8.455 -14.978 0.898) 17.223 3.178 ( 2.233 -0.288 7.261) 7.602 3.289 ( 2.169 0.453 0.970) 2.419 3.476 ( -0.931 3.370 -0.720) 3.569 3.582 ( 0.006 1.871 -0.681) 1.991 3.671 ( -1.291 1.046 5.269) 5.525 3.778 ( 4.663 -2.664 -0.999) 5.462 3.926 ( -1.012 4.020 1.226) 4.323 4.080 ( -2.223 1.505 -0.850) 2.816 4.177 ( -2.259 10.857 5.473) 12.366 4.292 ( 7.793 0.849 -6.604) 10.250 4.440 ( -0.019 0.746 0.494) 0.895 4.638 ( -5.424 -9.856 2.675) 11.564 4.805 ( 7.036 3.196 16.073) 17.835 4.999 ( -16.475 -3.171 7.580) 18.410 5.272 ( 0.869 -2.759 2.617) 3.900 5.472 ( 3.118 -5.517 7.601) 9.897 5.551 ( 0.451 -3.348 2.161) 4.010 5.773 ( 0.947 -1.690 -5.050) 5.409 6.143 ( 0.379 13.242 -2.518) 13.485 6.454 ( -1.359 0.648 0.555) 1.604 6.595 ( 2.451 -5.686 1.877) 6.470 7.041 ( -2.264 2.823 -7.575) 8.395 7.329 ( 4.316 0.176 -5.107) 6.688 7.460 ( -1.272 -1.163 -8.348) 8.524 7.694 ( 1.349 3.739 -9.233) 10.053 7.761 ( 1.973 0.685 -6.726) 7.043 7.843 ( -3.856 -2.365 -6.165) 7.646 8.207 ( 2.907 5.737 2.925) 7.065 8.459 ( -2.565 -5.145 2.684) 6.344 8.513 ( 1.603 -0.035 -9.869) 9.998 8.587 ( -1.344 -0.596 3.405) 3.709 8.792 ( 0.018 0.483 2.007) 2.065 8.908 ( 0.486 -4.092 1.967) 4.566 9.137 ( -1.524 1.298 6.686) 6.979 9.290 ( 0.876 1.301 0.322) 1.601 9.551 ( 1.401 2.887 5.549) 6.410 9.894 ( 3.073 3.644 -0.318) 4.777 10.068 ( -3.004 -1.822 -3.617) 5.042 10.240 ( -0.372 -2.528 2.934) 3.890 12.874 ( 1.891 3.428 -0.110) 3.916 12.936 ( -1.056 3.177 6.552) 7.358 13.034 ( 4.032 0.168 8.506) 9.415 13.210 ( -2.312 1.866 8.586) 9.086 13.319 ( -1.894 -2.311 -1.465) 3.328 13.410 ( 0.860 -4.707 0.899) 4.869 13.753 ( 0.369 -0.940 -8.906) 8.963 13.831 ( -0.800 0.834 -2.948) 3.167 13.887 ( -0.156 1.114 -3.592) 3.764 14.750 ( 0.597 -0.324 0.801) 1.050 15.230 ( 0.074 0.952 -4.752) 4.847 15.399 ( 0.155 0.408 -8.174) 8.186 15.679 ( 0.503 -0.044 0.235) 0.557 15.833 ( 2.189 0.537 -4.195) 4.762 16.000 ( -1.086 4.328 -6.255) 7.683 16.173 ( 0.570 0.129 -5.398) 5.430 16.405 ( -0.997 -3.992 -5.387) 6.778 16.823 ( 1.315 2.953 -16.915) 17.221 17.698 ( 1.587 1.498 -3.437) 4.071 17.820 ( -1.130 -2.089 -0.325) 2.397 17.912 ( 1.781 2.858 -7.979) 8.661 18.150 ( -0.530 2.403 1.414) 2.838 18.538 ( -3.041 -7.699 6.136) 10.304 18.966 ( -0.811 -1.768 -4.859) 5.233 19.165 ( 1.621 3.827 -1.743) 4.507 19.296 ( -1.520 -2.435 -1.714) 3.343 19.786 ( 1.859 1.982 2.796) 3.899 19.909 ( -1.415 -0.100 8.668) 8.783 20.055 ( -0.713 -4.019 8.987) 9.871 20.701 ( -0.030 1.173 -0.703) 1.368 20.789 ( 0.549 2.317 -2.814) 3.687 20.933 ( -1.075 -1.088 1.225) 1.959 21.052 ( 0.532 -3.195 -2.250) 3.944 21.203 ( -0.435 1.040 -2.514) 2.755 21.950 ( 0.439 0.906 -1.843) 2.100 22.237 ( -0.087 -0.103 -0.931) 0.941 ======================= Grid point 96 (26/54) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -20.755 -4.190 4.791) 21.709 1.920 ( -12.642 -3.211 14.083) 19.196 2.169 ( 13.251 9.977 -0.505) 16.595 2.329 ( 6.117 10.458 5.574) 13.336 2.706 ( 10.564 -2.712 4.804) 11.918 2.921 ( 12.044 -14.518 2.602) 19.042 3.126 ( -5.536 0.897 8.574) 10.245 3.292 ( -0.125 -0.728 -0.294) 0.795 3.522 ( -0.292 -1.637 -1.094) 1.991 3.639 ( 0.895 1.315 -0.350) 1.628 3.666 ( 2.996 -1.187 -1.685) 3.636 3.724 ( -2.772 -1.699 2.578) 4.149 3.893 ( -7.550 5.539 -1.447) 9.476 4.061 ( -2.210 4.315 2.273) 5.355 4.243 ( -3.679 -1.157 3.629) 5.295 4.316 ( -5.505 -5.341 -2.094) 7.951 4.445 ( 0.812 1.136 -3.000) 3.309 4.586 ( 7.611 2.313 6.713) 10.409 4.729 ( -5.129 2.229 13.753) 14.847 5.106 ( 12.859 8.409 9.844) 18.247 5.253 ( 3.452 -4.981 3.453) 6.975 5.477 ( 2.224 -7.436 5.841) 9.714 5.545 ( 1.804 0.382 2.696) 3.266 5.757 ( -0.489 -0.936 -5.465) 5.566 6.195 ( -8.585 3.933 -3.599) 10.106 6.397 ( -1.883 2.671 1.403) 3.556 6.608 ( 3.630 -4.463 1.621) 5.977 7.008 ( -4.226 4.511 -7.350) 9.603 7.339 ( -1.623 -3.119 -4.825) 5.970 7.491 ( 4.767 -1.734 -9.008) 10.338 7.708 ( -4.080 -0.219 -9.413) 10.261 7.737 ( -1.496 0.476 -7.727) 7.885 7.848 ( 3.619 1.576 -5.041) 6.402 8.225 ( -6.245 -0.773 3.334) 7.121 8.419 ( 3.810 1.645 1.548) 4.429 8.530 ( 0.425 -2.052 -8.691) 8.940 8.593 ( 1.907 0.424 3.042) 3.615 8.783 ( -1.203 0.754 2.576) 2.942 8.901 ( 2.451 -1.960 1.502) 3.479 9.137 ( -0.312 1.773 6.784) 7.019 9.291 ( -1.436 -0.014 0.314) 1.469 9.553 ( -2.995 0.025 6.172) 6.860 9.916 ( -3.013 -2.554 -3.267) 5.126 10.053 ( 2.185 2.998 -0.352) 3.726 10.239 ( 2.320 -0.885 2.019) 3.200 12.866 ( -4.184 0.478 1.521) 4.478 12.936 ( -2.885 2.576 5.772) 6.948 13.036 ( -1.507 -3.716 7.086) 8.142 13.221 ( 0.053 3.102 8.312) 8.872 13.307 ( 2.685 -0.041 2.199) 3.471 13.428 ( 4.749 -3.650 -2.725) 6.580 13.739 ( -1.064 0.181 -9.296) 9.358 13.815 ( -1.070 1.758 -2.533) 3.264 13.911 ( 0.961 -0.436 -2.844) 3.034 14.743 ( -0.840 -0.263 0.761) 1.163 15.239 ( 0.351 -0.069 -4.998) 5.010 15.396 ( -0.982 0.227 -8.053) 8.116 15.658 ( -2.491 0.643 -0.072) 2.574 15.848 ( -0.295 -2.359 -3.401) 4.149 16.041 ( 2.004 1.351 -7.714) 8.083 16.137 ( -4.646 0.982 -3.913) 6.153 16.402 ( 3.455 -0.900 -5.656) 6.688 16.827 ( -2.752 0.116 -16.810) 17.034 17.682 ( -3.452 0.252 -1.903) 3.949 17.824 ( 2.731 -0.173 -3.052) 4.099 17.913 ( -3.036 -0.298 -8.197) 8.746 18.176 ( -0.290 0.297 2.586) 2.620 18.524 ( 7.521 -0.529 6.083) 9.688 18.957 ( 0.868 0.344 -4.715) 4.807 19.182 ( -2.889 -0.492 -3.616) 4.654 19.288 ( 2.552 0.643 -0.118) 2.634 19.751 ( -4.341 1.132 4.992) 6.712 19.970 ( 3.593 -1.690 6.476) 7.596 20.031 ( 2.935 -0.378 8.684) 9.175 20.684 ( -2.446 1.372 -0.515) 2.852 20.816 ( -0.217 -0.609 -1.938) 2.043 20.937 ( 2.410 0.343 0.172) 2.440 21.028 ( -0.146 -0.845 -0.688) 1.099 21.204 ( -0.600 0.796 -3.400) 3.543 21.955 ( -0.477 -0.207 -1.998) 2.065 22.237 ( 0.161 0.009 -0.943) 0.957 ======================= Grid point 101 (27/54) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 0.000 -0.000 7.271) 7.271 2.055 ( -0.000 0.000 0.977) 0.977 2.101 ( 0.000 -0.000 2.389) 2.389 2.440 ( 0.000 -0.000 5.732) 5.732 2.481 ( -0.000 0.000 3.433) 3.433 2.609 ( 0.000 -0.000 7.472) 7.472 3.198 ( 0.000 -0.000 4.997) 4.997 3.284 ( -0.000 -0.000 -1.404) 1.404 3.495 ( -0.000 -0.000 -3.438) 3.438 3.624 ( -0.000 -0.000 -2.103) 2.103 3.681 ( 0.000 -0.000 1.831) 1.831 3.707 ( -0.000 -0.000 -1.329) 1.329 4.002 ( -0.000 -0.000 6.734) 6.734 4.159 ( -0.000 -0.000 -4.588) 4.588 4.298 ( 0.000 -0.000 -4.611) 4.611 4.314 ( -0.000 0.000 6.516) 6.516 4.435 ( -0.000 -0.000 -3.096) 3.096 4.491 ( -0.000 -0.000 10.124) 10.124 4.956 ( -0.000 0.000 11.305) 11.305 5.018 ( 0.000 -0.000 4.308) 4.308 5.021 ( -0.000 0.000 15.316) 15.316 5.419 ( -0.000 -0.000 8.361) 8.361 5.558 ( -0.000 -0.000 2.886) 2.886 5.747 ( -0.000 -0.000 -6.199) 6.199 6.375 ( -0.000 -0.000 -3.525) 3.525 6.430 ( -0.000 -0.000 1.519) 1.519 6.475 ( -0.000 -0.000 0.246) 0.246 7.093 ( -0.000 -0.000 -8.977) 8.977 7.334 ( 0.000 -0.000 -5.587) 5.587 7.425 ( -0.000 -0.000 -5.174) 5.174 7.759 ( -0.000 -0.000 -7.779) 7.779 7.765 ( -0.000 0.000 -9.508) 9.508 7.803 ( -0.000 -0.000 -6.974) 6.974 8.331 ( 0.000 0.000 3.712) 3.712 8.346 ( -0.000 -0.000 2.632) 2.632 8.507 ( -0.000 -0.000 -9.810) 9.810 8.579 ( -0.000 -0.000 3.902) 3.902 8.806 ( -0.000 -0.000 0.860) 0.860 8.855 ( -0.000 -0.000 1.935) 1.935 9.148 ( -0.000 -0.000 6.499) 6.499 9.311 ( -0.000 -0.000 1.042) 1.042 9.587 ( -0.000 -0.000 6.302) 6.302 9.920 ( -0.000 -0.000 -4.122) 4.122 10.069 ( -0.000 -0.000 -0.934) 0.934 10.199 ( -0.000 -0.000 2.804) 2.804 12.927 ( -0.000 -0.000 6.886) 6.886 12.978 ( -0.000 -0.000 4.554) 4.554 13.032 ( -0.000 -0.000 1.360) 1.360 13.258 ( -0.000 -0.000 7.634) 7.634 13.294 ( -0.000 -0.000 0.926) 0.926 13.303 ( 0.000 0.000 3.946) 3.946 13.744 ( -0.000 -0.000 -9.398) 9.398 13.855 ( -0.000 -0.000 -3.919) 3.919 13.895 ( -0.000 0.000 -4.333) 4.333 14.746 ( -0.000 -0.000 0.583) 0.583 15.237 ( -0.000 -0.000 -5.766) 5.766 15.407 ( -0.000 -0.000 -7.942) 7.942 15.683 ( -0.000 -0.000 0.197) 0.197 15.834 ( -0.000 -0.000 -2.948) 2.948 16.033 ( -0.000 -0.000 -7.617) 7.617 16.224 ( -0.000 -0.000 -2.358) 2.358 16.327 ( 0.000 -0.000 -6.982) 6.982 16.856 ( -0.000 -0.000 -17.241) 17.241 17.724 ( -0.000 -0.000 -3.511) 3.511 17.783 ( 0.000 0.000 -2.378) 2.378 17.948 ( -0.000 -0.000 -6.297) 6.297 18.199 ( -0.000 0.000 3.267) 3.267 18.426 ( -0.000 -0.000 4.775) 4.775 18.949 ( -0.000 -0.000 -4.708) 4.708 19.233 ( -0.000 0.000 -4.281) 4.281 19.245 ( 0.000 -0.000 -0.318) 0.318 19.815 ( 0.000 -0.000 2.199) 2.199 19.920 ( -0.000 -0.000 5.958) 5.958 19.984 ( -0.000 -0.000 14.639) 14.639 20.720 ( 0.000 -0.000 -1.084) 1.084 20.825 ( -0.000 -0.000 -2.605) 2.605 20.905 ( -0.000 0.000 -0.646) 0.646 21.020 ( -0.000 -0.000 0.340) 0.340 21.216 ( -0.000 -0.000 -4.405) 4.405 21.959 ( -0.000 -0.000 -1.734) 1.734 22.235 ( -0.000 -0.000 -1.023) 1.023 ======================= Grid point 129 (28/54) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 0.000 0.000 26.747) 26.747 1.936 ( 0.000 0.000 26.716) 26.716 2.780 ( 0.000 0.000 -7.135) 7.135 2.816 ( 0.000 0.000 1.096) 1.096 2.880 ( 0.000 0.000 -0.569) 0.569 3.075 ( 0.000 0.000 27.105) 27.105 3.294 ( 0.000 0.000 6.914) 6.914 3.329 ( 0.000 0.000 16.966) 16.966 3.469 ( 0.000 0.000 2.429) 2.429 3.661 ( 0.000 0.000 -9.655) 9.655 3.684 ( 0.000 0.000 -2.057) 2.057 3.705 ( 0.000 0.000 6.889) 6.889 3.964 ( 0.000 0.000 -4.168) 4.168 4.225 ( 0.000 0.000 16.379) 16.379 4.229 ( 0.000 0.000 -9.490) 9.490 4.407 ( 0.000 0.000 11.239) 11.239 4.451 ( 0.000 0.000 -11.574) 11.574 4.716 ( 0.000 0.000 -4.841) 4.841 5.060 ( 0.000 0.000 -7.648) 7.648 5.098 ( 0.000 0.000 2.972) 2.972 5.162 ( 0.000 0.000 -5.338) 5.338 5.379 ( 0.000 0.000 2.016) 2.016 5.704 ( 0.000 0.000 2.438) 2.438 5.888 ( 0.000 0.000 -4.911) 4.911 5.984 ( 0.000 0.000 -8.813) 8.813 6.112 ( 0.000 0.000 3.639) 3.639 6.533 ( 0.000 0.000 -3.363) 3.363 6.751 ( 0.000 0.000 -8.023) 8.023 7.029 ( 0.000 0.000 -7.518) 7.518 7.212 ( 0.000 0.000 -13.529) 13.529 7.462 ( 0.000 0.000 -6.070) 6.070 7.689 ( 0.000 0.000 3.714) 3.714 8.014 ( 0.000 0.000 3.647) 3.647 8.071 ( 0.000 0.000 1.649) 1.649 8.180 ( 0.000 0.000 -10.139) 10.139 8.786 ( 0.000 0.000 5.094) 5.094 8.810 ( 0.000 0.000 -2.349) 2.349 8.940 ( 0.000 0.000 11.778) 11.778 8.967 ( 0.000 0.000 2.084) 2.084 9.185 ( 0.000 0.000 -1.080) 1.080 9.350 ( 0.000 0.000 4.776) 4.776 9.415 ( 0.000 0.000 2.739) 2.739 9.710 ( 0.000 0.000 9.336) 9.336 10.199 ( 0.000 0.000 -5.681) 5.681 10.351 ( 0.000 0.000 1.288) 1.288 12.458 ( 0.000 0.000 -10.744) 10.744 12.542 ( 0.000 0.000 -12.375) 12.375 13.255 ( 0.000 0.000 22.807) 22.807 13.350 ( 0.000 0.000 -5.676) 5.676 13.386 ( 0.000 0.000 -1.921) 1.921 13.483 ( 0.000 0.000 24.163) 24.163 13.518 ( 0.000 0.000 -5.996) 5.996 13.684 ( 0.000 0.000 -8.367) 8.367 14.676 ( 0.000 0.000 1.843) 1.843 14.691 ( 0.000 0.000 -5.036) 5.036 14.704 ( 0.000 0.000 1.572) 1.572 15.435 ( 0.000 0.000 -9.150) 9.150 15.494 ( 0.000 0.000 0.585) 0.585 15.553 ( 0.000 0.000 -4.274) 4.274 15.682 ( 0.000 0.000 -2.611) 2.611 16.235 ( 0.000 0.000 -10.820) 10.820 16.252 ( 0.000 0.000 -6.699) 6.699 16.445 ( 0.000 0.000 -3.906) 3.906 17.434 ( 0.000 0.000 3.512) 3.512 17.658 ( 0.000 0.000 -1.355) 1.355 18.050 ( 0.000 0.000 0.778) 0.778 18.107 ( 0.000 0.000 -1.303) 1.303 18.890 ( 0.000 0.000 2.039) 2.039 18.999 ( 0.000 0.000 -1.797) 1.797 19.193 ( 0.000 0.000 -12.253) 12.253 19.528 ( 0.000 0.000 -0.982) 0.982 19.741 ( 0.000 0.000 17.438) 17.438 19.885 ( 0.000 0.000 -12.809) 12.809 20.127 ( 0.000 0.000 9.542) 9.542 20.576 ( 0.000 0.000 -3.781) 3.781 20.812 ( 0.000 0.000 -3.375) 3.375 20.969 ( 0.000 0.000 1.333) 1.333 21.247 ( 0.000 0.000 6.855) 6.855 21.281 ( 0.000 0.000 -4.804) 4.804 21.785 ( 0.000 0.000 -2.031) 2.031 22.251 ( 0.000 0.000 0.024) 0.024 ======================= Grid point 130 (29/54) ======================= q-point: ( 0.17 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -7.458 -4.306 24.421) 25.895 1.933 ( 0.717 0.414 22.151) 22.166 2.556 ( -10.044 -5.799 -4.354) 12.389 2.845 ( -2.221 -1.282 2.660) 3.695 2.955 ( 2.297 1.326 0.245) 2.663 3.210 ( -1.027 -0.593 5.639) 5.762 3.257 ( -0.866 -0.500 8.242) 8.302 3.322 ( 8.011 4.625 19.585) 21.660 3.546 ( -1.650 -0.953 4.237) 4.646 3.625 ( -1.646 -0.950 5.564) 5.880 3.660 ( -0.041 -0.024 -5.743) 5.743 3.681 ( 2.230 1.287 -0.761) 2.685 3.875 ( -5.169 -2.984 -2.037) 6.307 4.093 ( -8.155 -4.708 -6.765) 11.594 4.230 ( -0.616 -0.356 12.548) 12.569 4.339 ( -1.950 -1.126 -1.352) 2.626 4.459 ( -0.644 -0.372 1.447) 1.627 4.773 ( 2.174 1.255 -3.206) 4.072 5.074 ( 0.437 0.252 -3.797) 3.830 5.098 ( 0.223 0.129 6.119) 6.124 5.244 ( 4.903 2.831 -3.523) 6.668 5.427 ( 3.433 1.982 0.450) 3.990 5.709 ( 0.340 0.196 1.643) 1.689 5.841 ( -3.222 -1.860 -1.502) 4.012 5.884 ( -3.373 -1.947 -4.701) 6.105 6.285 ( 9.326 5.385 0.568) 10.784 6.565 ( 2.201 1.271 -5.063) 5.665 6.778 ( 1.986 1.147 -7.707) 8.041 7.081 ( 3.586 2.070 -8.337) 9.308 7.245 ( 1.425 0.823 -14.385) 14.479 7.446 ( -0.602 -0.348 -4.700) 4.751 7.660 ( -1.945 -1.123 1.931) 2.961 7.975 ( -3.303 -1.907 0.180) 3.818 8.112 ( 3.533 2.040 4.623) 6.166 8.187 ( 0.291 0.168 -10.666) 10.671 8.705 ( -3.840 -2.217 1.734) 4.761 8.781 ( -2.776 -1.603 3.734) 4.921 8.937 ( -0.542 -0.313 7.899) 7.923 9.015 ( 2.490 1.438 2.946) 4.116 9.190 ( -0.275 -0.159 0.676) 0.747 9.315 ( -1.039 -0.600 4.825) 4.972 9.467 ( 3.132 1.808 2.320) 4.297 9.758 ( 3.651 2.108 7.240) 8.378 10.144 ( -4.006 -2.313 -5.159) 6.929 10.350 ( -0.441 -0.254 0.778) 0.929 12.496 ( 3.766 2.174 -9.560) 10.503 12.704 ( 10.304 5.949 -13.847) 18.257 13.211 ( -1.192 -0.688 9.750) 9.847 13.276 ( -5.966 -3.445 3.739) 7.839 13.420 ( 2.886 1.666 5.557) 6.479 13.502 ( -0.554 -0.320 2.426) 2.509 13.520 ( 0.054 0.031 0.003) 0.062 13.741 ( 4.559 2.632 0.225) 5.269 14.356 ( -13.018 -7.516 5.612) 16.045 14.734 ( 1.894 1.093 1.337) 2.563 14.971 ( 9.845 5.684 -5.793) 12.759 15.300 ( -5.034 -2.907 -4.447) 7.319 15.569 ( 2.026 1.169 -3.553) 4.254 15.625 ( 3.937 2.273 -7.213) 8.526 15.718 ( 2.380 1.374 -2.561) 3.757 16.122 ( -3.864 -2.231 -7.648) 8.855 16.353 ( 3.258 1.881 -9.513) 10.230 16.437 ( -0.448 -0.258 -4.700) 4.729 17.508 ( 5.695 3.288 2.357) 6.985 17.661 ( 0.229 0.132 -1.460) 1.484 17.983 ( -3.591 -2.073 -0.640) 4.196 18.138 ( 0.812 0.469 0.819) 1.246 18.860 ( -2.369 -1.367 1.938) 3.352 19.003 ( 0.101 0.058 -2.817) 2.819 19.182 ( -0.785 -0.453 -10.535) 10.574 19.330 ( -10.441 -6.028 4.457) 12.853 19.805 ( 0.820 0.474 1.708) 1.953 19.933 ( 4.131 2.385 0.139) 4.772 20.182 ( 3.568 2.060 7.815) 8.835 20.589 ( 1.125 0.650 -3.584) 3.812 20.779 ( -2.424 -1.399 -2.939) 4.058 20.967 ( -0.314 -0.181 0.575) 0.680 21.174 ( -5.047 -2.914 0.543) 5.853 21.280 ( 0.212 0.123 3.609) 3.617 21.813 ( 1.719 0.993 -3.576) 4.090 22.242 ( -0.672 -0.388 -0.231) 0.810 ======================= Grid point 131 (30/54) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 1.123 0.648 13.053) 13.117 1.982 ( 4.293 2.478 11.393) 12.425 2.312 ( -10.129 -5.848 -1.629) 11.809 2.689 ( -8.913 -5.146 11.517) 15.446 2.988 ( -8.986 -5.188 0.926) 10.418 3.024 ( 0.922 0.532 0.361) 1.124 3.307 ( 1.972 1.138 -0.008) 2.277 3.414 ( -1.990 -1.149 5.207) 5.691 3.444 ( -4.104 -2.369 5.691) 7.405 3.580 ( 0.557 0.322 -0.273) 0.699 3.712 ( -0.012 -0.007 -2.215) 2.215 3.774 ( -1.697 -0.980 -4.346) 4.768 3.881 ( 6.470 3.735 4.225) 8.583 3.955 ( 1.032 0.596 -3.734) 3.920 4.216 ( -1.368 -0.790 7.612) 7.774 4.289 ( -1.142 -0.660 6.050) 6.192 4.469 ( 2.906 1.678 4.814) 5.868 4.785 ( -0.852 -0.492 2.889) 3.052 5.065 ( -0.738 -0.426 2.410) 2.556 5.131 ( 1.493 0.862 6.280) 6.512 5.324 ( -0.115 -0.067 1.944) 1.949 5.481 ( 2.068 1.194 1.380) 2.758 5.717 ( -0.763 -0.440 -2.298) 2.461 5.782 ( -0.797 -0.460 3.380) 3.503 5.900 ( 4.691 2.708 -1.828) 5.717 6.413 ( -0.612 -0.353 -3.351) 3.424 6.640 ( 3.450 1.992 -4.072) 5.697 6.845 ( 2.430 1.403 -6.662) 7.229 7.169 ( 3.033 1.751 -8.236) 8.950 7.240 ( -0.133 -0.077 -10.493) 10.495 7.483 ( 3.338 1.927 -4.585) 5.990 7.627 ( -0.181 -0.104 -4.627) 4.632 7.838 ( -7.668 -4.427 -1.687) 9.013 8.191 ( 2.115 1.221 -0.249) 2.454 8.245 ( 4.633 2.675 -6.388) 8.332 8.615 ( -3.932 -2.270 1.318) 4.727 8.714 ( -2.017 -1.164 6.198) 6.621 8.906 ( -1.386 -0.800 7.143) 7.320 9.035 ( -0.888 -0.512 2.569) 2.766 9.193 ( 0.436 0.252 2.353) 2.407 9.309 ( 0.489 0.282 4.086) 4.125 9.558 ( 3.947 2.279 1.930) 4.950 9.874 ( 5.220 3.014 4.364) 7.442 10.024 ( -5.311 -3.066 -5.034) 7.934 10.322 ( -1.677 -0.968 0.569) 2.018 12.632 ( 6.728 3.884 -7.347) 10.693 12.927 ( 5.210 3.008 -10.324) 11.949 13.108 ( -5.746 -3.317 0.274) 6.641 13.254 ( 3.579 2.066 -1.584) 4.426 13.425 ( -2.281 -1.317 2.745) 3.805 13.477 ( -0.436 -0.252 1.901) 1.966 13.557 ( 2.282 1.318 -0.476) 2.678 13.859 ( 4.097 2.366 8.304) 9.557 14.067 ( -9.464 -5.464 11.113) 15.586 14.777 ( 1.189 0.686 1.282) 1.878 15.129 ( 2.257 1.303 -4.049) 4.815 15.228 ( -0.614 -0.354 -7.067) 7.103 15.638 ( 3.117 1.799 -4.498) 5.760 15.703 ( 2.584 1.492 -5.173) 5.971 15.763 ( 1.514 0.874 -6.224) 6.465 16.064 ( -1.013 -0.585 -6.285) 6.392 16.344 ( -3.235 -1.868 -7.037) 7.967 16.479 ( 2.987 1.725 -10.036) 10.612 17.657 ( 2.551 1.473 1.612) 3.358 17.695 ( 4.941 2.853 -4.172) 7.068 17.892 ( -3.439 -1.985 0.205) 3.976 18.147 ( 0.526 0.304 2.370) 2.447 18.767 ( -5.291 -3.055 2.994) 6.804 18.968 ( -3.112 -1.796 -2.357) 4.297 19.138 ( -1.676 -0.968 3.908) 4.361 19.180 ( -1.166 -0.673 -8.660) 8.764 19.783 ( -1.835 -1.059 -6.038) 6.399 20.054 ( 5.137 2.966 9.786) 11.444 20.249 ( 0.974 0.562 7.091) 7.180 20.635 ( 2.543 1.468 -3.268) 4.394 20.707 ( -2.912 -1.681 -2.757) 4.348 20.952 ( -0.777 -0.449 -1.272) 1.557 21.059 ( -3.603 -2.080 0.951) 4.268 21.279 ( -0.331 -0.191 5.056) 5.071 21.852 ( 1.259 0.727 -5.072) 5.276 22.224 ( -0.592 -0.342 -0.707) 0.983 ======================= Grid point 132 (31/54) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 4.324 2.496 0.411) 5.010 2.051 ( -5.970 -3.447 2.713) 7.408 2.202 ( 11.151 6.438 7.131) 14.719 2.466 ( -8.481 -4.897 17.602) 20.143 2.795 ( -1.838 -1.061 -0.424) 2.164 3.098 ( 0.706 0.408 -4.769) 4.838 3.267 ( -1.243 -0.718 3.499) 3.782 3.378 ( 1.383 0.798 3.776) 4.100 3.439 ( 0.374 0.216 -0.970) 1.062 3.600 ( -2.955 -1.706 -1.163) 3.605 3.687 ( 4.401 2.541 -0.679) 5.127 3.731 ( -1.958 -1.130 -0.261) 2.276 3.875 ( -2.707 -1.563 5.101) 5.983 4.100 ( 2.937 1.696 -4.553) 5.677 4.164 ( -0.055 -0.032 -4.612) 4.612 4.299 ( -0.476 -0.275 7.046) 7.067 4.538 ( -1.055 -0.609 7.934) 8.027 4.788 ( 2.602 1.502 11.451) 11.839 4.975 ( -5.449 -3.146 6.474) 9.028 5.223 ( 7.107 4.103 9.719) 12.720 5.308 ( -0.323 -0.187 0.710) 0.803 5.538 ( 0.998 0.576 1.884) 2.208 5.664 ( -2.421 -1.398 0.839) 2.919 5.773 ( -0.733 -0.423 4.325) 4.407 6.033 ( 2.885 1.666 -4.215) 5.373 6.330 ( -2.690 -1.553 -5.941) 6.704 6.683 ( -0.396 -0.228 -3.742) 3.770 6.845 ( -1.676 -0.968 -3.286) 3.813 7.217 ( 0.154 0.089 -8.615) 8.617 7.295 ( 3.048 1.760 -8.098) 8.830 7.556 ( 0.978 0.565 -5.782) 5.891 7.613 ( -5.860 -3.383 -7.214) 9.891 7.695 ( 3.463 1.999 -4.055) 5.695 8.247 ( 1.945 1.123 -3.968) 4.559 8.325 ( 0.053 0.031 -3.322) 3.323 8.524 ( -1.678 -0.969 2.933) 3.515 8.694 ( 0.456 0.263 7.062) 7.082 8.886 ( -0.369 -0.213 5.816) 5.832 8.994 ( -1.736 -1.002 2.557) 3.249 9.209 ( 1.066 0.616 4.476) 4.642 9.319 ( -0.129 -0.075 2.651) 2.656 9.643 ( 2.041 1.178 3.155) 3.938 9.889 ( -4.595 -2.653 -4.189) 6.760 9.999 ( 3.889 2.245 0.686) 4.542 10.286 ( -0.604 -0.349 0.758) 1.030 12.803 ( 6.377 3.682 -5.046) 8.926 12.848 ( -8.107 -4.681 -4.850) 10.543 13.101 ( 2.405 1.388 -5.082) 5.792 13.305 ( -2.249 -1.298 -6.856) 7.332 13.375 ( 0.276 0.159 -3.686) 3.699 13.492 ( 1.575 0.909 1.686) 2.480 13.604 ( 1.489 0.860 7.274) 7.474 13.840 ( -5.380 -3.106 9.057) 10.983 14.001 ( 4.046 2.336 12.447) 13.295 14.783 ( -0.755 -0.436 1.434) 1.678 15.142 ( 0.307 0.177 -4.142) 4.158 15.229 ( -0.237 -0.137 -7.743) 7.748 15.643 ( -2.346 -1.355 -2.555) 3.724 15.787 ( 3.874 2.237 -5.941) 7.437 15.812 ( 1.293 0.746 -6.997) 7.154 16.037 ( -2.190 -1.265 -6.175) 6.672 16.273 ( -0.923 -0.533 -7.708) 7.782 16.529 ( 0.716 0.414 -10.974) 11.005 17.696 ( 1.143 0.660 0.932) 1.616 17.759 ( -0.083 -0.048 -3.434) 3.435 17.822 ( -3.231 -1.866 -1.324) 3.959 18.203 ( 3.482 2.010 3.416) 5.276 18.652 ( -1.651 -0.953 3.455) 3.946 18.919 ( -0.304 -0.175 0.855) 0.924 19.125 ( -0.717 -0.414 -1.796) 1.977 19.183 ( 1.383 0.799 -5.399) 5.630 19.741 ( -1.116 -0.644 -6.206) 6.338 20.165 ( 2.256 1.302 9.068) 9.435 20.227 ( -1.258 -0.726 9.757) 9.864 20.641 ( -1.950 -1.126 -2.557) 3.407 20.708 ( 2.282 1.317 -4.902) 5.565 20.950 ( 1.376 0.794 -1.979) 2.538 21.000 ( -1.408 -0.813 1.387) 2.138 21.265 ( -0.671 -0.387 5.646) 5.699 21.871 ( 0.235 0.136 -5.672) 5.678 22.216 ( -0.002 -0.001 -0.947) 0.947 ======================= Grid point 134 (32/54) ======================= q-point: (-0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -3.770 -2.177 13.326) 14.019 2.143 ( 0.141 0.082 12.361) 12.362 2.337 ( 5.489 3.169 4.330) 7.676 2.464 ( 8.611 4.972 4.379) 10.865 2.948 ( 10.239 5.912 1.999) 11.991 3.082 ( 2.551 1.473 -3.225) 4.367 3.266 ( -6.136 -3.542 5.921) 9.233 3.382 ( 4.277 2.469 0.458) 4.960 3.478 ( 3.893 2.248 -2.479) 5.134 3.628 ( 1.581 0.913 3.178) 3.665 3.711 ( 2.302 1.329 -2.318) 3.527 3.745 ( -3.438 -1.985 4.561) 6.047 3.801 ( -3.218 -1.858 7.842) 8.678 4.032 ( -2.853 -1.647 -3.798) 5.027 4.214 ( -0.521 -0.301 4.279) 4.321 4.293 ( 3.086 1.782 -5.121) 6.239 4.448 ( -3.268 -1.887 8.152) 8.983 4.790 ( -1.806 -1.043 10.298) 10.507 4.982 ( 3.826 2.209 7.148) 8.403 5.254 ( -3.497 -2.019 -0.419) 4.059 5.410 ( 3.559 2.055 0.843) 4.195 5.494 ( -4.408 -2.545 1.135) 5.215 5.654 ( 3.298 1.904 -1.025) 3.944 5.737 ( -1.960 -1.131 3.534) 4.197 5.964 ( -4.911 -2.835 -3.341) 6.582 6.373 ( 2.139 1.235 -0.655) 2.555 6.623 ( -3.508 -2.025 -6.584) 7.730 6.794 ( -2.349 -1.356 -3.867) 4.723 7.178 ( -2.966 -1.712 -8.389) 9.061 7.309 ( -2.351 -1.357 -10.227) 10.581 7.446 ( -2.062 -1.191 -8.940) 9.251 7.644 ( 2.230 1.288 -1.719) 3.096 7.825 ( 5.620 3.245 -3.499) 7.373 8.225 ( -4.675 -2.699 4.335) 6.923 8.269 ( -1.884 -1.087 -10.417) 10.642 8.573 ( 4.435 2.561 2.900) 5.885 8.732 ( 2.281 1.317 6.049) 6.597 8.887 ( 0.758 0.438 6.520) 6.578 8.972 ( -0.034 -0.019 1.686) 1.687 9.245 ( 1.329 0.767 4.383) 4.643 9.301 ( -0.844 -0.487 3.580) 3.710 9.600 ( -5.269 -3.042 3.723) 7.133 9.816 ( -1.774 -1.024 -1.287) 2.419 10.075 ( 2.804 1.619 -2.045) 3.830 10.306 ( 1.809 1.045 0.838) 2.251 12.644 ( -7.542 -4.354 -7.219) 11.311 12.894 ( -1.580 -0.912 -8.464) 8.658 13.134 ( 0.855 0.494 -4.036) 4.155 13.218 ( -1.564 -0.903 0.853) 1.998 13.414 ( 1.956 1.129 -5.294) 5.755 13.522 ( 0.090 0.052 5.500) 5.501 13.629 ( -0.112 -0.065 11.814) 11.815 13.725 ( -3.242 -1.872 0.165) 3.747 14.145 ( 7.579 4.376 11.414) 14.383 14.745 ( -1.951 -1.126 1.402) 2.653 15.171 ( -1.192 -0.688 -8.694) 8.803 15.192 ( -0.106 -0.061 -3.751) 3.753 15.569 ( -2.970 -1.715 -2.543) 4.270 15.764 ( -3.809 -2.199 -3.419) 5.571 15.876 ( -0.447 -0.258 -11.024) 11.036 15.974 ( 0.636 0.367 -4.550) 4.608 16.309 ( 2.544 1.469 -7.437) 7.996 16.512 ( -1.923 -1.110 -9.523) 9.778 17.651 ( -4.802 -2.772 3.517) 6.566 17.708 ( -3.780 -2.182 -4.236) 6.082 17.827 ( 4.830 2.788 -1.559) 5.791 18.227 ( -1.625 -0.938 2.765) 3.341 18.739 ( 6.510 3.759 0.866) 7.567 18.956 ( 3.204 1.850 -0.641) 3.754 19.106 ( 0.069 0.040 0.303) 0.313 19.231 ( 2.388 1.379 -4.331) 5.134 19.739 ( 0.986 0.569 -5.153) 5.278 20.094 ( -5.024 -2.901 7.232) 9.271 20.248 ( -0.301 -0.174 8.539) 8.546 20.605 ( -0.929 -0.536 -2.728) 2.931 20.740 ( 0.925 0.534 -5.011) 5.124 20.979 ( -0.409 -0.236 1.113) 1.209 21.043 ( 5.672 3.275 -1.064) 6.635 21.252 ( -0.327 -0.189 6.503) 6.514 21.860 ( -1.175 -0.679 -5.424) 5.592 22.224 ( 0.595 0.344 -0.746) 1.014 ======================= Grid point 135 (33/54) ======================= q-point: (-0.17 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 6.591 3.805 23.180) 24.397 2.013 ( -5.399 -3.117 25.298) 26.055 2.609 ( 10.212 5.896 -6.968) 13.696 2.670 ( 8.102 4.678 2.071) 9.582 3.047 ( -5.172 -2.986 2.152) 6.348 3.135 ( 2.185 1.262 15.091) 15.301 3.232 ( 2.148 1.240 1.370) 2.833 3.421 ( -9.360 -5.404 15.893) 19.219 3.515 ( 0.285 0.165 4.457) 4.469 3.611 ( 4.115 2.376 0.346) 4.764 3.654 ( 1.140 0.658 0.529) 1.418 3.708 ( -3.124 -1.804 -0.220) 3.615 3.867 ( 6.643 3.835 -3.182) 8.304 4.072 ( 6.602 3.812 -2.847) 8.138 4.295 ( -1.886 -1.089 4.094) 4.637 4.304 ( 5.064 2.924 2.682) 6.433 4.438 ( 1.298 0.749 -0.635) 1.627 4.761 ( -1.184 -0.684 1.867) 2.314 5.047 ( 1.486 0.858 0.248) 1.734 5.150 ( -4.059 -2.344 0.134) 4.689 5.285 ( -8.727 -5.038 -3.933) 10.817 5.416 ( -2.651 -1.531 -0.196) 3.068 5.707 ( -0.368 -0.212 2.663) 2.696 5.825 ( 7.990 4.613 -4.681) 10.346 5.896 ( -0.439 -0.253 -3.028) 3.070 6.275 ( -8.343 -4.817 2.057) 9.851 6.566 ( -1.989 -1.148 -6.067) 6.487 6.759 ( -0.249 -0.144 -6.749) 6.755 7.082 ( -3.845 -2.220 -7.783) 8.960 7.249 ( -2.180 -1.259 -14.229) 14.450 7.447 ( 0.822 0.475 -6.308) 6.379 7.674 ( 0.722 0.417 2.214) 2.366 7.955 ( 4.488 2.591 -1.125) 5.303 8.114 ( -3.526 -2.036 5.256) 6.648 8.211 ( -2.297 -1.326 -10.237) 10.575 8.699 ( 5.061 2.922 2.568) 6.383 8.787 ( 1.922 1.110 3.254) 3.939 8.926 ( 1.823 1.053 8.867) 9.114 8.976 ( -0.124 -0.072 1.194) 1.202 9.227 ( -2.412 -1.393 1.576) 3.201 9.316 ( 1.493 0.862 4.924) 5.217 9.466 ( -3.953 -2.282 2.775) 5.341 9.755 ( -2.950 -1.703 6.083) 6.972 10.153 ( 3.081 1.779 -4.800) 5.975 10.345 ( 0.900 0.520 0.868) 1.355 12.497 ( -3.914 -2.260 -9.552) 10.567 12.704 ( -10.237 -5.910 -14.025) 18.342 13.193 ( 3.089 1.783 9.481) 10.130 13.273 ( 5.100 2.945 4.333) 7.312 13.421 ( -2.451 -1.415 0.285) 2.844 13.511 ( 0.138 0.080 -2.310) 2.316 13.565 ( -4.042 -2.334 17.521) 18.132 13.695 ( -0.364 -0.210 -7.595) 7.606 14.383 ( 11.384 6.572 5.870) 14.396 14.703 ( -1.114 -0.643 1.451) 1.939 14.988 ( -10.558 -6.095 -6.804) 13.961 15.297 ( 5.794 3.345 -4.177) 7.888 15.523 ( -0.623 -0.360 -2.477) 2.580 15.665 ( -4.506 -2.601 -6.117) 8.031 15.748 ( -6.075 -3.507 -4.490) 8.329 16.096 ( 6.285 3.629 -7.620) 10.523 16.340 ( -1.252 -0.723 -8.334) 8.458 16.455 ( -1.633 -0.943 -5.734) 6.036 17.505 ( -5.264 -3.039 2.748) 6.671 17.664 ( -0.670 -0.387 -1.611) 1.788 17.959 ( 5.281 3.049 -1.038) 6.186 18.165 ( -2.927 -1.690 1.141) 3.567 18.857 ( 2.779 1.604 1.435) 3.515 19.003 ( -0.027 -0.016 -3.102) 3.102 19.168 ( 2.687 1.551 -8.357) 8.914 19.348 ( 8.413 4.858 3.447) 10.308 19.772 ( 0.873 0.504 0.169) 1.022 19.959 ( -5.512 -3.182 1.407) 6.518 20.185 ( -3.775 -2.179 7.588) 8.751 20.586 ( -0.701 -0.405 -3.400) 3.495 20.781 ( 2.055 1.187 -3.424) 4.166 20.972 ( -0.210 -0.121 1.018) 1.047 21.191 ( 5.172 2.986 -2.198) 6.363 21.254 ( 0.648 0.374 6.482) 6.525 21.817 ( -2.035 -1.175 -3.785) 4.455 22.242 ( 0.670 0.387 -0.247) 0.812 ======================= Grid point 137 (34/54) ======================= q-point: ( 0.17 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -0.204 0.387 16.401) 16.407 2.050 ( -3.691 8.173 18.681) 20.722 2.376 ( -5.042 -10.742 -5.705) 13.167 2.653 ( 3.292 -10.899 5.319) 12.567 2.992 ( -4.134 -4.580 3.871) 7.284 3.078 ( -6.466 -7.713 1.518) 10.178 3.246 ( 4.430 1.907 5.586) 7.380 3.376 ( -2.281 -6.888 1.837) 7.485 3.537 ( -4.164 -1.800 3.502) 5.731 3.623 ( 0.253 1.183 0.053) 1.211 3.661 ( -0.386 3.315 1.347) 3.599 3.765 ( 3.586 1.009 -1.054) 3.871 3.809 ( 4.083 2.052 5.150) 6.885 4.003 ( -2.820 0.416 -4.208) 5.082 4.254 ( 0.677 -2.677 2.815) 3.943 4.301 ( -0.476 2.637 6.937) 7.436 4.432 ( 0.384 -0.748 1.515) 1.733 4.780 ( 0.709 0.158 5.450) 5.498 5.029 ( 0.872 -2.801 4.543) 5.408 5.174 ( -2.419 3.816 1.315) 4.706 5.378 ( -1.168 5.973 -0.567) 6.113 5.473 ( 1.611 2.411 0.377) 2.924 5.692 ( -1.421 -5.519 -0.886) 5.767 5.746 ( 1.702 -1.361 3.967) 4.526 5.916 ( 0.775 5.376 -4.208) 6.871 6.426 ( 4.240 5.005 1.391) 6.706 6.578 ( 0.130 -1.146 -7.254) 7.345 6.808 ( 3.662 2.585 -6.174) 7.630 7.148 ( 1.298 3.055 -8.327) 8.964 7.269 ( -0.986 2.066 -11.771) 11.992 7.450 ( 1.667 0.930 -6.294) 6.577 7.637 ( -1.893 -1.291 -1.628) 2.811 7.882 ( -2.244 -5.820 -2.136) 6.593 8.188 ( 1.952 4.753 4.262) 6.676 8.232 ( 0.008 3.249 -10.047) 10.560 8.621 ( -1.324 -5.182 1.971) 5.701 8.739 ( -2.008 -1.980 5.474) 6.158 8.906 ( -0.060 -1.829 7.343) 7.567 8.987 ( 1.170 -2.576 1.899) 3.407 9.244 ( -0.478 3.342 1.723) 3.790 9.296 ( -0.253 -1.162 5.394) 5.524 9.546 ( 1.790 5.538 2.470) 6.322 9.821 ( 3.245 2.704 2.949) 5.152 10.078 ( -3.467 -3.066 -3.966) 6.095 10.324 ( -0.579 -2.150 0.768) 2.355 12.594 ( 3.595 6.809 -8.022) 11.119 12.877 ( 4.724 7.139 -12.040) 14.773 13.166 ( -2.541 -5.337 0.972) 5.991 13.202 ( 1.184 1.030 2.066) 2.594 13.428 ( -0.195 -1.012 0.922) 1.383 13.484 ( -2.678 -1.639 0.427) 3.168 13.594 ( -0.246 5.400 5.821) 7.944 13.778 ( 5.754 0.697 4.253) 7.189 14.168 ( -7.821 -8.436 10.077) 15.293 14.747 ( 2.098 0.824 1.410) 2.659 15.122 ( 1.419 5.069 -6.639) 8.473 15.227 ( -0.240 -2.396 -5.103) 5.642 15.574 ( 3.603 1.582 -3.414) 5.210 15.714 ( 0.061 3.857 -3.970) 5.536 15.811 ( -1.506 5.598 -8.149) 10.000 16.035 ( 1.284 -4.238 -6.189) 7.610 16.339 ( -0.190 -3.097 -7.335) 7.964 16.484 ( 0.346 3.491 -8.913) 9.578 17.621 ( 3.985 5.840 2.268) 7.425 17.679 ( 0.564 2.257 -3.163) 3.926 17.886 ( -0.711 -5.568 -0.778) 5.666 18.184 ( -1.485 2.943 2.118) 3.918 18.788 ( -2.490 -5.899 1.691) 6.622 18.983 ( -1.250 -2.896 -2.917) 4.297 19.125 ( -0.028 -2.890 0.211) 2.898 19.226 ( -3.552 -2.164 -3.387) 5.364 19.774 ( 1.038 -2.067 -5.227) 5.716 20.033 ( 1.117 5.240 8.036) 9.658 20.245 ( 1.338 2.561 7.291) 7.843 20.607 ( 1.285 0.710 -3.184) 3.507 20.741 ( -1.626 -1.224 -3.643) 4.173 20.965 ( -1.011 -0.191 0.206) 1.049 21.084 ( -2.806 -5.137 -0.202) 5.857 21.266 ( 1.035 -0.671 5.758) 5.888 21.847 ( 0.594 1.692 -4.970) 5.284 22.229 ( -0.399 -0.691 -0.608) 1.003 ======================= Grid point 138 (35/54) ======================= q-point: ( 0.33 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 3.944 10.216 4.155) 11.713 2.086 ( 0.987 3.038 4.397) 5.435 2.190 ( -6.523 -3.245 1.503) 7.439 2.564 ( -3.894 -4.177 13.446) 14.609 2.818 ( -5.562 -9.300 0.700) 10.859 2.887 ( 3.448 -11.468 1.961) 12.135 3.320 ( 1.814 -2.689 2.675) 4.205 3.333 ( 0.935 -1.971 4.942) 5.402 3.435 ( -2.626 -0.315 -2.081) 3.365 3.581 ( 2.673 1.339 0.790) 3.092 3.709 ( -4.702 -0.864 -2.590) 5.437 3.778 ( 0.855 0.661 1.692) 2.007 3.892 ( -1.683 -0.050 -2.222) 2.788 4.030 ( 4.775 4.081 -5.111) 8.098 4.238 ( -3.084 0.417 -3.129) 4.413 4.358 ( -1.205 6.034 11.143) 12.729 4.488 ( 5.671 1.900 8.413) 10.323 4.770 ( -0.880 -1.335 8.617) 8.764 5.044 ( 0.736 -0.176 3.430) 3.513 5.148 ( -0.932 0.618 8.843) 8.914 5.339 ( -2.924 -0.716 3.051) 4.286 5.541 ( 1.379 3.772 2.616) 4.793 5.626 ( 0.657 -5.307 2.553) 5.925 5.751 ( 0.666 -2.429 3.420) 4.248 6.062 ( 3.153 10.778 -5.789) 12.634 6.421 ( -6.798 0.314 -4.528) 8.174 6.589 ( 5.131 -6.324 -2.989) 8.675 6.894 ( -0.052 3.255 -4.694) 5.712 7.189 ( 2.422 0.283 -7.200) 7.601 7.282 ( -0.282 2.532 -8.210) 8.596 7.525 ( 2.942 2.080 -6.326) 7.280 7.617 ( 1.681 -0.889 -7.255) 7.500 7.734 ( -6.296 -4.566 -4.146) 8.814 8.248 ( 0.630 3.471 -5.393) 6.444 8.315 ( 2.668 3.606 -1.213) 4.647 8.530 ( -2.223 -5.136 2.742) 6.232 8.696 ( -0.796 -0.513 6.650) 6.717 8.887 ( -0.219 -0.542 6.118) 6.146 8.962 ( 0.493 -3.980 2.796) 4.889 9.255 ( -1.917 2.640 4.212) 5.327 9.307 ( 1.278 0.390 2.326) 2.683 9.633 ( 1.682 4.015 2.552) 5.045 9.891 ( 1.437 -2.391 -0.793) 2.900 10.003 ( -1.656 1.955 -2.226) 3.394 10.283 ( -0.697 -2.338 1.071) 2.664 12.756 ( 4.938 7.293 -6.119) 10.725 12.951 ( -4.221 -0.769 -6.203) 7.542 13.049 ( 0.488 -3.190 -2.663) 4.184 13.290 ( 3.246 1.568 -5.106) 6.250 13.393 ( -2.096 -1.111 -1.734) 2.939 13.432 ( 0.760 -2.574 -2.132) 3.428 13.652 ( -0.342 5.339 8.064) 9.677 13.872 ( 2.422 -0.508 9.163) 9.491 13.973 ( -3.954 -3.217 11.523) 12.600 14.777 ( 0.680 -0.282 1.560) 1.725 15.129 ( -0.158 -1.265 -5.218) 5.372 15.241 ( 0.185 1.331 -6.786) 6.918 15.657 ( 1.627 0.904 -2.675) 3.259 15.749 ( 0.969 2.193 -3.470) 4.218 15.829 ( -0.602 2.778 -9.541) 9.956 16.052 ( 1.179 1.220 -6.109) 6.341 16.265 ( -1.782 -4.981 -7.306) 9.020 16.531 ( 0.659 2.166 -11.084) 11.313 17.683 ( 0.956 1.367 0.122) 1.672 17.756 ( 0.679 0.637 -3.446) 3.570 17.839 ( 0.393 -0.923 -0.233) 1.030 18.201 ( 0.165 4.050 2.827) 4.941 18.649 ( -2.921 -7.285 4.196) 8.900 18.928 ( -1.077 -1.236 0.546) 1.727 19.127 ( 0.665 0.349 -1.876) 2.020 19.175 ( -0.796 -0.486 -5.412) 5.492 19.757 ( -0.816 -0.842 -7.270) 7.364 20.112 ( 2.849 1.842 10.938) 11.452 20.262 ( -1.067 0.395 9.390) 9.459 20.633 ( 0.842 -1.037 -4.389) 4.588 20.721 ( -0.593 2.522 -3.444) 4.310 20.933 ( -0.575 -1.779 -1.050) 2.144 21.013 ( -1.024 -1.578 0.362) 1.916 21.269 ( -0.020 -0.425 5.562) 5.578 21.870 ( 0.356 0.698 -5.607) 5.662 22.217 ( -0.196 -0.286 -0.935) 0.998 ======================= Grid point 139 (36/54) ======================= q-point: (-0.50 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -10.857 -0.856 4.869) 11.930 2.106 ( 8.441 6.467 -3.085) 11.072 2.212 ( 0.434 -4.499 10.667) 11.586 2.490 ( -0.385 5.424 10.624) 11.934 2.790 ( 9.040 1.013 2.610) 9.463 2.927 ( 10.901 -8.682 -0.373) 13.940 3.279 ( 0.571 -0.571 0.171) 0.826 3.329 ( -1.821 -2.434 7.920) 8.484 3.466 ( 3.252 0.638 -2.886) 4.394 3.609 ( 0.744 -2.403 -2.268) 3.387 3.682 ( 0.568 3.552 2.751) 4.529 3.792 ( 0.716 0.904 1.184) 1.652 3.842 ( -3.903 1.869 -0.590) 4.368 4.077 ( -2.923 -3.066 -4.183) 5.953 4.228 ( 1.708 2.996 -5.886) 6.822 4.345 ( -5.232 3.516 8.190) 10.335 4.497 ( -4.580 -2.627 9.272) 10.670 4.782 ( 2.105 -1.249 10.389) 10.674 4.983 ( -2.558 2.823 7.996) 8.857 5.219 ( 2.939 -3.097 2.926) 5.176 5.353 ( 4.792 1.993 4.177) 6.662 5.560 ( -3.779 0.330 2.465) 4.524 5.594 ( 2.421 -2.096 2.710) 4.195 5.742 ( 0.926 -1.418 4.037) 4.378 6.089 ( -9.557 0.971 -6.765) 11.749 6.388 ( 2.099 7.068 -3.022) 7.968 6.589 ( 2.221 -6.739 -3.908) 8.100 6.876 ( -4.475 2.567 -4.004) 6.530 7.194 ( -0.851 -1.915 -7.819) 8.095 7.314 ( 0.515 -0.316 -7.356) 7.381 7.516 ( -5.845 -1.506 -8.874) 10.732 7.596 ( 2.005 0.276 -5.257) 5.633 7.747 ( 6.159 1.783 -4.667) 7.931 8.275 ( -0.872 0.141 -9.458) 9.499 8.310 ( -5.137 -0.605 3.078) 6.019 8.512 ( 4.197 0.321 2.845) 5.080 8.702 ( 1.381 0.172 6.722) 6.864 8.884 ( 0.108 0.150 6.052) 6.055 8.947 ( 1.631 -1.516 2.503) 3.350 9.259 ( -0.384 2.282 4.907) 5.426 9.309 ( -1.076 -0.677 2.012) 2.381 9.655 ( -2.778 -0.645 3.687) 4.661 9.851 ( -1.364 0.206 -3.145) 3.435 10.035 ( 1.543 0.194 -1.338) 2.052 10.276 ( 1.839 -0.219 1.240) 2.228 12.773 ( -9.447 -2.120 -5.981) 11.381 12.904 ( 2.268 5.059 -5.439) 7.767 13.084 ( 4.198 -2.702 -3.361) 6.018 13.273 ( -4.316 -0.774 -6.007) 7.437 13.392 ( 1.371 1.023 -3.856) 4.218 13.446 ( 3.437 -2.666 0.285) 4.359 13.677 ( -2.349 2.091 10.907) 11.351 13.805 ( -4.507 1.145 6.550) 8.032 14.020 ( 6.762 -0.962 11.718) 13.563 14.770 ( -0.954 -0.294 1.568) 1.859 15.131 ( 1.668 -0.655 -5.581) 5.862 15.240 ( -1.627 0.624 -6.763) 6.984 15.632 ( -3.659 0.505 -2.470) 4.444 15.781 ( -0.311 -1.711 -2.993) 3.462 15.854 ( 1.345 0.797 -10.035) 10.156 16.027 ( -4.556 0.838 -6.038) 7.611 16.257 ( 4.263 -0.410 -7.537) 8.669 16.538 ( -1.390 0.101 -10.908) 10.997 17.692 ( -1.526 -0.780 0.584) 1.811 17.758 ( 0.445 -0.345 -2.141) 2.214 17.807 ( -2.745 1.168 -1.828) 3.498 18.237 ( -0.911 -0.134 2.716) 2.868 18.630 ( 6.690 -0.160 3.699) 7.646 18.925 ( 1.237 0.491 1.059) 1.701 19.120 ( -1.200 0.045 -2.467) 2.744 19.189 ( 2.067 -0.385 -4.691) 5.141 19.745 ( -0.134 0.925 -6.865) 6.929 20.127 ( -1.755 -2.485 9.582) 10.054 20.259 ( 0.097 1.489 10.421) 10.527 20.620 ( -0.751 -0.271 -4.223) 4.298 20.738 ( -0.497 0.608 -4.494) 4.562 20.942 ( 3.081 -1.133 0.040) 3.283 21.002 ( 0.805 0.855 -0.233) 1.197 21.262 ( -0.378 0.192 5.859) 5.874 21.872 ( -0.533 -0.095 -5.704) 5.730 22.217 ( 0.345 0.028 -0.947) 1.009 ======================= Grid point 144 (37/54) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( -0.000 -0.000 -3.535) 3.535 2.082 ( 0.000 -0.000 -3.365) 3.365 2.139 ( -0.000 -0.000 7.516) 7.516 2.600 ( 0.000 -0.000 7.671) 7.671 2.621 ( -0.000 0.000 10.964) 10.964 2.725 ( 0.000 -0.000 3.440) 3.440 3.266 ( -0.000 -0.000 -0.495) 0.495 3.335 ( -0.000 -0.000 7.024) 7.024 3.426 ( -0.000 -0.000 -2.102) 2.102 3.612 ( -0.000 -0.000 0.945) 0.945 3.689 ( -0.000 -0.000 -2.508) 2.508 3.744 ( -0.000 -0.000 4.168) 4.168 3.941 ( -0.000 -0.000 -8.108) 8.108 4.093 ( -0.000 -0.000 -0.968) 0.968 4.210 ( -0.000 -0.000 -10.043) 10.043 4.419 ( 0.000 -0.000 11.747) 11.747 4.556 ( -0.000 0.000 8.373) 8.373 4.734 ( -0.000 -0.000 12.430) 12.430 5.063 ( -0.000 -0.000 0.905) 0.905 5.169 ( -0.000 -0.000 8.001) 8.001 5.283 ( -0.000 -0.000 8.636) 8.636 5.557 ( -0.000 -0.000 4.219) 4.219 5.620 ( -0.000 -0.000 3.992) 3.992 5.702 ( -0.000 -0.000 2.561) 2.561 6.242 ( -0.000 -0.000 -9.664) 9.664 6.408 ( 0.000 -0.000 -3.322) 3.322 6.476 ( -0.000 -0.000 -1.357) 1.357 6.944 ( -0.000 -0.000 -3.839) 3.839 7.189 ( -0.000 -0.000 -6.580) 6.580 7.303 ( -0.000 -0.000 -6.021) 6.021 7.570 ( -0.000 -0.000 -8.885) 8.885 7.600 ( 0.000 -0.000 -7.182) 7.182 7.669 ( -0.000 -0.000 -6.168) 6.168 8.288 ( -0.000 -0.000 -10.154) 10.154 8.411 ( 0.000 0.000 3.356) 3.356 8.418 ( -0.000 -0.000 3.858) 3.858 8.691 ( -0.000 -0.000 6.806) 6.806 8.888 ( -0.000 -0.000 5.797) 5.797 8.910 ( -0.000 -0.000 2.874) 2.874 9.271 ( -0.000 -0.000 5.363) 5.363 9.326 ( -0.000 -0.000 0.917) 0.917 9.686 ( -0.000 -0.000 3.299) 3.299 9.852 ( -0.000 0.000 -2.444) 2.444 10.034 ( -0.000 -0.000 -2.666) 2.666 10.250 ( -0.000 -0.000 2.008) 2.008 12.901 ( 0.000 0.000 -8.439) 8.439 12.937 ( -0.000 0.000 -3.975) 3.975 12.953 ( 0.000 -0.000 -2.200) 2.200 13.309 ( -0.000 -0.000 -2.998) 2.998 13.385 ( -0.000 -0.000 -5.864) 5.864 13.399 ( -0.000 -0.000 -2.893) 2.893 13.719 ( -0.000 -0.000 13.123) 13.123 13.892 ( 0.000 -0.000 5.683) 5.683 13.907 ( -0.000 -0.000 12.349) 12.349 14.774 ( -0.000 -0.000 1.775) 1.775 15.111 ( -0.000 -0.000 -6.201) 6.201 15.258 ( -0.000 -0.000 -6.362) 6.362 15.673 ( -0.000 -0.000 -1.347) 1.347 15.773 ( -0.000 -0.000 -2.936) 2.936 15.847 ( -0.000 -0.000 -10.364) 10.364 16.142 ( -0.000 0.000 -5.328) 5.328 16.146 ( 0.000 -0.000 -8.893) 8.893 16.555 ( -0.000 -0.000 -11.511) 11.511 17.709 ( -0.000 -0.000 -3.699) 3.699 17.733 ( -0.000 0.000 2.674) 2.674 17.851 ( -0.000 -0.000 -2.895) 2.895 18.264 ( -0.000 -0.000 1.642) 1.642 18.542 ( -0.000 -0.000 6.338) 6.338 18.917 ( -0.000 -0.000 1.356) 1.356 19.138 ( 0.000 -0.000 -6.657) 6.657 19.162 ( -0.000 -0.000 -1.659) 1.659 19.750 ( -0.000 -0.000 -8.057) 8.057 20.129 ( -0.000 -0.000 10.959) 10.959 20.266 ( -0.000 -0.000 11.990) 11.990 20.623 ( 0.000 -0.000 -6.196) 6.196 20.759 ( -0.000 -0.000 -3.653) 3.653 20.897 ( -0.000 -0.000 0.041) 0.041 21.000 ( -0.000 -0.000 -0.485) 0.485 21.265 ( -0.000 -0.000 5.692) 5.692 21.877 ( -0.000 -0.000 -5.802) 5.802 22.214 ( -0.000 -0.000 -1.038) 1.038 ======================= Grid point 172 (38/54) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 0.000 0.000 17.155) 17.155 2.397 ( 0.000 0.000 16.229) 16.229 2.651 ( 0.000 0.000 -4.788) 4.788 2.876 ( 0.000 0.000 6.147) 6.147 2.919 ( 0.000 0.000 5.724) 5.724 3.257 ( 0.000 0.000 2.301) 2.301 3.388 ( 0.000 0.000 -10.020) 10.020 3.402 ( 0.000 0.000 -7.757) 7.757 3.516 ( 0.000 0.000 6.299) 6.299 3.694 ( 0.000 0.000 3.026) 3.026 3.790 ( 0.000 0.000 6.437) 6.437 3.901 ( 0.000 0.000 -4.526) 4.526 3.946 ( 0.000 0.000 24.405) 24.405 4.016 ( 0.000 0.000 -10.798) 10.798 4.297 ( 0.000 0.000 -0.639) 0.639 4.511 ( 0.000 0.000 9.877) 9.877 4.581 ( 0.000 0.000 5.203) 5.203 4.595 ( -0.000 0.000 -7.469) 7.469 4.922 ( 0.000 0.000 -4.269) 4.269 5.026 ( 0.000 0.000 -7.039) 7.039 5.163 ( 0.000 0.000 3.381) 3.381 5.513 ( 0.000 0.000 10.619) 10.619 5.785 ( 0.000 0.000 -8.294) 8.294 5.798 ( 0.000 0.000 6.747) 6.747 5.809 ( 0.000 0.000 -4.140) 4.140 6.061 ( 0.000 0.000 -8.378) 8.378 6.266 ( 0.000 0.000 -16.566) 16.566 6.790 ( 0.000 0.000 5.041) 5.041 6.893 ( 0.000 0.000 -5.181) 5.181 7.020 ( 0.000 0.000 -2.627) 2.627 7.319 ( 0.000 0.000 -8.072) 8.072 7.811 ( 0.000 0.000 7.283) 7.283 7.903 ( 0.000 0.000 -7.707) 7.707 8.057 ( 0.000 0.000 -2.940) 2.940 8.168 ( 0.000 0.000 2.977) 2.977 8.759 ( 0.000 0.000 -2.164) 2.164 8.880 ( 0.000 0.000 3.978) 3.978 8.981 ( 0.000 0.000 -0.560) 0.560 9.172 ( 0.000 0.000 10.047) 10.047 9.189 ( 0.000 0.000 0.907) 0.907 9.397 ( 0.000 0.000 -0.299) 0.299 9.465 ( 0.000 0.000 2.137) 2.137 9.936 ( 0.000 0.000 11.764) 11.764 10.088 ( 0.000 0.000 -4.655) 4.655 10.316 ( 0.000 0.000 -4.715) 4.715 12.284 ( 0.000 0.000 -5.736) 5.736 12.329 ( 0.000 0.000 -7.819) 7.819 13.252 ( 0.000 0.000 -2.498) 2.498 13.373 ( 0.000 0.000 -7.129) 7.129 13.381 ( 0.000 0.000 0.722) 0.722 13.525 ( 0.000 0.000 -6.568) 6.568 13.720 ( 0.000 0.000 21.542) 21.542 13.936 ( 0.000 0.000 18.338) 18.338 14.513 ( 0.000 0.000 -12.046) 12.046 14.718 ( 0.000 0.000 1.992) 1.992 14.736 ( 0.000 0.000 1.273) 1.273 15.229 ( 0.000 0.000 -10.053) 10.053 15.470 ( 0.000 0.000 -2.955) 2.955 15.486 ( 0.000 0.000 -1.588) 1.588 15.686 ( 0.000 0.000 2.950) 2.950 16.022 ( 0.000 0.000 -9.491) 9.491 16.169 ( 0.000 0.000 -0.629) 0.629 16.339 ( 0.000 0.000 -6.007) 6.007 17.525 ( 0.000 0.000 4.786) 4.786 17.655 ( 0.000 0.000 -0.368) 0.368 18.068 ( 0.000 0.000 0.770) 0.770 18.152 ( 0.000 0.000 6.521) 6.521 18.726 ( 0.000 0.000 -18.067) 18.067 18.995 ( 0.000 0.000 7.776) 7.776 19.173 ( 0.000 0.000 4.199) 4.199 19.480 ( 0.000 0.000 -3.547) 3.547 19.588 ( 0.000 0.000 -14.119) 14.119 20.075 ( 0.000 0.000 14.369) 14.369 20.343 ( 0.000 0.000 10.356) 10.356 20.485 ( 0.000 0.000 -5.240) 5.240 20.705 ( 0.000 0.000 -6.742) 6.742 21.004 ( 0.000 0.000 2.226) 2.226 21.172 ( 0.000 0.000 -5.497) 5.497 21.408 ( 0.000 0.000 8.195) 8.195 21.706 ( 0.000 -0.000 -5.395) 5.395 22.252 ( 0.000 0.000 0.051) 0.051 ======================= Grid point 173 (39/54) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( -13.234 -7.640 8.786) 17.627 2.323 ( -5.418 -3.128 15.264) 16.496 2.546 ( -7.061 -4.077 6.568) 10.470 2.890 ( 1.824 1.053 0.889) 2.286 2.996 ( 2.650 1.530 4.715) 5.621 3.175 ( -8.779 -5.068 -6.866) 12.243 3.408 ( -0.043 -0.025 4.734) 4.735 3.433 ( 2.250 1.299 -0.058) 2.599 3.501 ( 3.402 1.964 -7.742) 8.681 3.623 ( -5.244 -3.028 0.951) 6.130 3.732 ( -4.462 -2.576 0.432) 5.171 3.793 ( -7.410 -4.278 4.486) 9.661 3.929 ( -3.392 -1.958 -3.404) 5.189 3.976 ( -0.427 -0.247 6.887) 6.905 4.348 ( 2.865 1.654 6.036) 6.883 4.455 ( -1.571 -0.907 3.024) 3.527 4.523 ( 0.788 0.455 6.142) 6.209 4.752 ( 5.796 3.346 0.802) 6.741 5.002 ( 4.114 2.375 -1.853) 5.100 5.106 ( 4.644 2.681 -6.328) 8.295 5.209 ( 3.880 2.240 2.542) 5.151 5.538 ( 1.543 0.891 9.264) 9.433 5.741 ( -2.784 -1.607 -1.055) 3.383 5.774 ( 1.196 0.690 -3.940) 4.175 5.860 ( 1.934 1.117 4.867) 5.355 6.164 ( 5.393 3.114 -12.627) 14.079 6.328 ( 5.364 3.097 -13.340) 14.708 6.787 ( 0.115 0.066 4.055) 4.057 6.925 ( 2.336 1.348 -6.230) 6.788 7.054 ( 2.127 1.228 -2.540) 3.533 7.321 ( 0.593 0.342 -7.508) 7.539 7.746 ( -4.966 -2.867 5.226) 7.758 7.916 ( 0.300 0.173 -4.380) 4.393 8.020 ( -2.428 -1.402 -4.853) 5.605 8.205 ( 2.689 1.553 2.972) 4.299 8.715 ( -3.234 -1.867 -0.342) 3.750 8.844 ( -1.644 -0.949 2.600) 3.219 8.994 ( 1.360 0.785 -0.806) 1.765 9.158 ( -1.416 -0.818 8.529) 8.684 9.254 ( 1.834 1.059 4.796) 5.242 9.369 ( 0.291 0.168 0.230) 0.407 9.493 ( 1.644 0.949 0.090) 1.900 9.922 ( -0.859 -0.496 6.598) 6.672 10.057 ( -2.274 -1.313 -1.343) 2.949 10.315 ( -0.249 -0.143 -4.175) 4.185 12.348 ( 5.379 3.106 -4.326) 7.569 12.458 ( 9.036 5.217 -9.451) 14.078 13.207 ( -3.527 -2.036 -2.060) 4.564 13.299 ( -4.796 -2.769 0.379) 5.550 13.357 ( -1.509 -0.871 -6.336) 6.571 13.463 ( -4.436 -2.561 -6.350) 8.158 13.779 ( 3.883 2.242 19.771) 20.273 14.012 ( 5.077 2.931 16.224) 17.251 14.400 ( -6.328 -3.654 -2.820) 7.833 14.757 ( 1.534 0.886 0.683) 1.898 14.854 ( 7.747 4.473 -4.136) 9.856 15.183 ( -2.941 -1.698 -7.124) 7.892 15.480 ( 0.807 0.466 -3.793) 3.906 15.514 ( 1.901 1.098 -3.781) 4.373 15.706 ( 1.136 0.656 1.914) 2.321 15.978 ( -2.199 -1.269 -6.831) 7.287 16.207 ( 1.857 1.072 -3.338) 3.967 16.328 ( -0.783 -0.452 -5.640) 5.712 17.567 ( 3.129 1.806 3.206) 4.830 17.661 ( 0.523 0.302 0.007) 0.604 17.988 ( -3.994 -2.306 1.042) 4.728 18.201 ( 1.681 0.970 5.824) 6.138 18.734 ( 0.675 0.390 -15.674) 15.694 18.978 ( -1.133 -0.654 7.089) 7.209 19.154 ( -1.765 -1.019 2.572) 3.282 19.371 ( -6.823 -3.939 -0.266) 7.883 19.590 ( -0.188 -0.109 -12.798) 12.800 20.145 ( 4.574 2.641 11.648) 12.789 20.358 ( 1.016 0.587 8.297) 8.380 20.510 ( 1.935 1.117 -4.013) 4.593 20.686 ( -1.455 -0.840 -5.917) 6.151 20.989 ( -1.344 -0.776 1.665) 2.276 21.131 ( -2.792 -1.612 -3.726) 4.927 21.409 ( 0.050 0.029 7.717) 7.717 21.713 ( 0.457 0.264 -6.026) 6.049 22.238 ( -0.998 -0.576 -0.113) 1.158 ======================= Grid point 174 (40/54) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -7.830 -4.521 4.095) 9.926 2.201 ( -2.297 -1.326 12.775) 13.047 2.334 ( -9.587 -5.535 1.051) 11.120 2.900 ( -3.693 -2.132 -3.267) 5.372 2.926 ( -7.237 -4.178 4.345) 9.419 3.049 ( 1.568 0.905 3.273) 3.740 3.341 ( -4.764 -2.750 3.318) 6.424 3.433 ( -4.760 -2.748 -3.624) 6.584 3.509 ( 0.471 0.272 -0.734) 0.914 3.588 ( 0.518 0.299 -0.279) 0.660 3.648 ( -1.647 -0.951 -3.144) 3.674 3.685 ( 0.064 0.037 0.289) 0.298 3.898 ( 0.918 0.530 -1.456) 1.801 3.944 ( -0.710 -0.410 2.288) 2.431 4.274 ( -5.759 -3.325 -0.514) 6.670 4.495 ( 0.508 0.293 8.199) 8.220 4.620 ( 5.624 3.247 7.593) 9.991 4.890 ( 5.531 3.193 6.579) 9.169 5.066 ( 1.085 0.627 0.977) 1.589 5.201 ( 3.395 1.960 -1.801) 4.314 5.334 ( 3.657 2.111 0.452) 4.247 5.573 ( 2.255 1.302 6.396) 6.906 5.679 ( -1.596 -0.921 -1.443) 2.340 5.847 ( 3.266 1.885 -2.138) 4.335 5.910 ( 2.037 1.176 8.872) 9.178 6.227 ( -0.715 -0.413 -13.003) 13.029 6.477 ( 4.537 2.619 -10.699) 11.912 6.826 ( 2.808 1.621 3.570) 4.823 6.988 ( 2.425 1.400 -8.246) 8.709 7.113 ( 3.207 1.852 -1.567) 4.021 7.376 ( 4.080 2.355 -6.901) 8.356 7.597 ( -6.223 -3.593 2.139) 7.498 7.804 ( -8.512 -4.914 -2.170) 10.065 8.037 ( 2.834 1.636 -6.450) 7.233 8.287 ( 3.510 2.026 2.576) 4.802 8.633 ( -3.075 -1.776 0.429) 3.577 8.821 ( -0.207 -0.120 3.891) 3.899 9.024 ( 0.520 0.300 1.520) 1.635 9.082 ( -3.915 -2.261 3.593) 5.775 9.274 ( 1.001 0.578 5.618) 5.736 9.395 ( 0.196 0.113 3.647) 3.654 9.570 ( 4.561 2.633 -0.899) 5.343 9.890 ( -2.186 -1.262 -3.616) 4.410 10.004 ( -1.282 -0.740 3.940) 4.209 10.300 ( -0.789 -0.455 -2.334) 2.505 12.527 ( 8.252 4.764 -2.523) 9.857 12.707 ( 9.443 5.452 -9.635) 14.551 13.075 ( -7.182 -4.146 -1.774) 8.480 13.190 ( -2.778 -1.604 -2.208) 3.894 13.306 ( -3.445 -1.989 -7.484) 8.475 13.359 ( -2.513 -1.451 -6.012) 6.676 13.882 ( 4.004 2.312 17.884) 18.472 14.119 ( 2.070 1.195 11.890) 12.128 14.265 ( -3.377 -1.950 7.052) 8.059 14.793 ( 1.134 0.655 0.170) 1.321 15.019 ( 4.466 2.578 -5.535) 7.565 15.111 ( -2.573 -1.485 -5.088) 5.892 15.519 ( 2.048 1.182 -5.771) 6.237 15.578 ( 3.536 2.042 -5.113) 6.543 15.724 ( 0.292 0.168 1.658) 1.692 15.938 ( -0.984 -0.568 -6.119) 6.223 16.200 ( -2.892 -1.670 -5.842) 6.730 16.333 ( 1.525 0.880 -4.463) 4.798 17.655 ( 3.117 1.799 -0.073) 3.600 17.682 ( 1.253 0.723 0.419) 1.506 17.898 ( -3.154 -1.821 0.249) 3.651 18.227 ( 0.975 0.563 5.154) 5.276 18.742 ( -0.793 -0.458 -7.253) 7.310 18.947 ( -1.154 -0.666 3.484) 3.730 19.091 ( -2.320 -1.340 -0.368) 2.704 19.232 ( -3.629 -2.095 4.092) 5.857 19.571 ( -1.212 -0.700 -11.766) 11.848 20.263 ( 4.372 2.524 8.681) 10.042 20.380 ( 0.591 0.341 5.366) 5.409 20.572 ( 2.658 1.534 -2.450) 3.927 20.641 ( -1.872 -1.081 -3.770) 4.346 20.941 ( -2.124 -1.226 0.347) 2.477 21.062 ( -2.391 -1.380 -1.094) 2.969 21.408 ( -0.194 -0.112 7.294) 7.297 21.725 ( 0.440 0.254 -7.049) 7.067 22.212 ( -0.906 -0.523 -0.451) 1.140 ======================= Grid point 175 (41/54) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 4.817 2.781 3.175) 6.404 2.079 ( -6.971 -4.025 -0.735) 8.083 2.322 ( 9.333 5.388 4.729) 11.768 2.724 ( -3.913 -2.259 -5.344) 6.998 2.834 ( -5.218 -3.012 16.649) 17.705 3.071 ( 0.344 0.198 2.874) 2.902 3.271 ( 0.639 0.369 -2.365) 2.477 3.344 ( -1.795 -1.036 -4.435) 4.895 3.504 ( -0.320 -0.185 2.264) 2.294 3.574 ( -3.038 -1.754 0.938) 3.631 3.688 ( 6.680 3.856 -1.128) 7.795 3.718 ( 1.066 0.616 -1.845) 2.218 3.937 ( 0.615 0.355 -0.675) 0.980 3.976 ( 3.307 1.909 -2.853) 4.766 4.120 ( -5.659 -3.267 1.181) 6.640 4.486 ( -1.305 -0.753 7.444) 7.595 4.690 ( -0.275 -0.159 5.609) 5.618 5.008 ( 2.587 1.494 8.742) 9.238 5.054 ( -1.440 -0.832 2.695) 3.167 5.266 ( 1.142 0.659 -1.870) 2.288 5.378 ( 1.603 0.925 3.073) 3.588 5.606 ( -0.498 -0.288 4.656) 4.691 5.671 ( -0.564 -0.326 -0.532) 0.841 5.857 ( -3.426 -1.978 -4.130) 5.719 5.995 ( 4.947 2.856 8.198) 9.992 6.178 ( -1.215 -0.701 -7.530) 7.660 6.521 ( -0.918 -0.530 -10.933) 10.985 6.841 ( -1.981 -1.144 2.304) 3.247 7.056 ( 2.284 1.319 -6.938) 7.422 7.196 ( 1.695 0.978 -1.491) 2.460 7.441 ( -7.284 -4.206 -5.679) 10.149 7.514 ( 5.459 3.152 -1.568) 6.495 7.631 ( -0.683 -0.395 -2.434) 2.558 8.090 ( 0.874 0.504 -6.662) 6.738 8.350 ( 0.662 0.382 1.553) 1.731 8.573 ( -0.934 -0.539 1.714) 2.025 8.833 ( 0.974 0.562 5.817) 5.924 8.990 ( -2.337 -1.349 2.801) 3.890 9.031 ( -0.227 -0.131 1.649) 1.670 9.309 ( 1.747 1.009 5.279) 5.652 9.387 ( -0.618 -0.357 3.070) 3.152 9.686 ( 4.334 2.502 1.286) 5.167 9.796 ( -5.253 -3.033 -4.506) 7.556 10.009 ( 1.408 0.813 0.108) 1.629 10.287 ( -0.068 -0.039 -0.444) 0.451 12.710 ( 4.373 2.525 -3.558) 6.177 12.775 ( -6.216 -3.589 -1.555) 7.345 12.983 ( 2.773 1.601 -5.351) 6.235 13.125 ( -2.514 -1.452 -7.955) 8.469 13.258 ( 0.912 0.527 -5.309) 5.413 13.338 ( 0.693 0.400 -7.019) 7.065 13.963 ( 2.054 1.186 16.465) 16.635 14.075 ( -3.609 -2.084 10.607) 11.396 14.268 ( 1.972 1.138 11.265) 11.493 14.802 ( -0.539 -0.311 0.307) 0.694 15.056 ( -1.301 -0.751 -4.302) 4.556 15.082 ( 0.705 0.407 -5.909) 5.965 15.549 ( -0.081 -0.047 -6.274) 6.275 15.652 ( 0.827 0.478 -4.599) 4.697 15.748 ( 2.004 1.157 -0.492) 2.366 15.915 ( -1.579 -0.912 -4.965) 5.289 16.126 ( -1.228 -0.709 -6.132) 6.294 16.368 ( 0.770 0.444 -4.851) 4.931 17.699 ( 0.399 0.231 -0.330) 0.567 17.713 ( 0.833 0.481 -1.150) 1.499 17.830 ( -2.300 -1.328 1.080) 2.867 18.272 ( 2.334 1.347 2.890) 3.951 18.686 ( -2.484 -1.434 0.371) 2.892 18.934 ( 0.072 0.042 -1.293) 1.295 19.092 ( 2.427 1.401 2.566) 3.800 19.180 ( -0.803 -0.463 2.232) 2.417 19.541 ( -0.888 -0.513 -11.122) 11.170 20.326 ( -0.138 -0.080 6.068) 6.070 20.395 ( 0.904 0.522 5.723) 5.818 20.589 ( -0.915 -0.528 -2.078) 2.331 20.629 ( 0.318 0.184 -2.704) 2.729 20.923 ( 1.509 0.871 -0.560) 1.830 21.016 ( -1.300 -0.750 -0.015) 1.501 21.403 ( -0.120 -0.069 7.476) 7.477 21.732 ( 0.088 0.051 -7.581) 7.582 22.200 ( -0.013 -0.007 -0.616) 0.616 ======================= Grid point 177 (42/54) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 3.026 1.747 9.192) 9.834 2.115 ( 12.240 7.067 -3.316) 14.517 2.566 ( 5.380 3.106 6.295) 8.844 2.689 ( -3.956 -2.284 19.177) 19.714 2.823 ( 13.062 7.541 -12.427) 19.543 3.121 ( 3.673 2.121 5.764) 7.156 3.295 ( -1.235 -0.713 -0.285) 1.454 3.339 ( 1.540 0.889 -4.426) 4.770 3.486 ( 0.813 0.469 2.509) 2.679 3.607 ( 5.171 2.985 -4.075) 7.229 3.692 ( -2.989 -1.726 -1.280) 3.681 3.854 ( 4.074 2.352 1.420) 4.914 3.914 ( -4.303 -2.485 2.852) 5.729 3.972 ( 1.678 0.969 -0.312) 1.963 4.148 ( 5.862 3.384 -2.491) 7.212 4.426 ( -3.216 -1.857 9.942) 10.612 4.623 ( -3.984 -2.300 7.035) 8.406 4.967 ( -3.961 -2.287 6.240) 7.737 5.050 ( -0.949 -0.548 0.452) 1.185 5.245 ( -2.846 -1.643 -2.236) 3.975 5.384 ( -3.182 -1.837 -1.381) 3.925 5.549 ( -3.842 -2.218 4.685) 6.452 5.646 ( 0.981 0.566 1.044) 1.540 5.776 ( -1.676 -0.968 -0.989) 2.173 6.003 ( -3.622 -2.091 7.859) 8.903 6.247 ( 4.254 2.456 -11.023) 12.068 6.419 ( -7.364 -4.252 -11.611) 14.392 6.786 ( -1.428 -0.824 1.886) 2.505 7.036 ( -3.596 -2.076 -4.639) 6.226 7.171 ( -5.101 -2.945 -2.979) 6.601 7.281 ( -0.687 -0.397 -6.990) 7.035 7.660 ( 5.573 3.218 2.996) 7.098 7.746 ( 6.394 3.692 -3.901) 8.350 8.079 ( -1.370 -0.791 -7.336) 7.505 8.299 ( -3.849 -2.222 2.168) 4.946 8.614 ( 3.612 2.085 1.297) 4.368 8.850 ( 0.251 0.145 4.690) 4.699 8.954 ( -0.612 -0.353 0.415) 0.820 9.059 ( 2.767 1.597 5.871) 6.684 9.348 ( 0.515 0.297 5.631) 5.662 9.370 ( -0.285 -0.165 2.253) 2.277 9.620 ( -7.196 -4.155 -2.384) 8.645 9.808 ( 4.364 2.519 0.637) 5.079 10.049 ( 1.411 0.815 0.099) 1.633 10.296 ( 0.682 0.394 -1.686) 1.861 12.541 ( -9.242 -5.336 -2.343) 10.926 12.685 ( -7.670 -4.429 -9.584) 13.050 13.090 ( 6.177 3.566 -0.228) 7.136 13.147 ( 3.285 1.896 -4.443) 5.842 13.300 ( 2.030 1.172 -4.693) 5.245 13.400 ( 3.686 2.128 -8.402) 9.419 13.924 ( -4.713 -2.721 14.492) 15.480 14.031 ( -0.626 -0.362 17.167) 17.182 14.327 ( 2.957 1.707 4.890) 5.964 14.771 ( -1.673 -0.966 1.015) 2.182 15.000 ( -3.855 -2.226 -6.625) 7.982 15.110 ( 2.024 1.169 -4.445) 5.022 15.513 ( -2.196 -1.268 -2.577) 3.615 15.625 ( -2.897 -1.672 -9.087) 9.683 15.760 ( -1.333 -0.770 0.422) 1.596 15.890 ( 1.155 0.667 -3.868) 4.091 16.164 ( 2.878 1.662 -5.467) 6.398 16.363 ( -1.029 -0.594 -5.235) 5.368 17.664 ( -3.344 -1.930 -0.324) 3.875 17.693 ( -1.868 -1.078 -0.117) 2.160 17.844 ( 3.804 2.196 2.742) 5.178 18.294 ( -1.180 -0.681 3.568) 3.820 18.678 ( 1.700 0.981 -6.281) 6.580 18.944 ( 0.761 0.439 1.534) 1.768 19.155 ( 0.839 0.484 3.700) 3.825 19.222 ( 5.396 3.115 1.477) 6.403 19.538 ( 0.657 0.380 -11.472) 11.497 20.270 ( -3.884 -2.242 7.829) 9.022 20.395 ( -1.097 -0.634 5.492) 5.636 20.558 ( -2.005 -1.158 -1.655) 2.846 20.642 ( 1.475 0.852 -4.555) 4.863 20.994 ( 0.168 0.097 -0.200) 0.278 21.014 ( 4.278 2.470 -0.908) 5.023 21.404 ( 0.171 0.099 7.826) 7.828 21.727 ( -0.428 -0.247 -7.233) 7.249 22.212 ( 0.907 0.523 -0.447) 1.138 ======================= Grid point 178 (43/54) ======================= q-point: (-0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 10.841 6.259 12.612) 17.770 2.394 ( 5.774 3.333 6.203) 9.106 2.554 ( 1.852 1.070 7.940) 8.223 2.771 ( 5.985 3.456 8.909) 11.276 3.085 ( -7.282 -4.204 1.812) 8.601 3.174 ( 9.967 5.754 -7.629) 13.808 3.348 ( 1.914 1.105 -1.626) 2.744 3.371 ( 6.244 3.605 3.090) 7.845 3.536 ( -7.026 -4.056 -4.782) 9.417 3.607 ( 6.256 3.612 1.162) 7.317 3.770 ( 2.995 1.729 -0.693) 3.527 3.837 ( 3.675 2.122 -1.263) 4.427 3.940 ( 1.688 0.975 5.484) 5.820 3.986 ( -1.464 -0.845 7.745) 7.927 4.289 ( 2.569 1.483 1.644) 3.392 4.403 ( 4.482 2.588 2.412) 5.710 4.540 ( -2.363 -1.364 7.818) 8.281 4.810 ( -8.591 -4.960 1.683) 10.062 4.989 ( -3.571 -2.062 -2.917) 5.051 5.125 ( -6.301 -3.638 -5.630) 9.200 5.233 ( -5.831 -3.366 1.346) 6.866 5.513 ( 0.086 0.050 8.856) 8.856 5.716 ( 3.968 2.291 -4.101) 6.149 5.766 ( 0.540 0.312 0.221) 0.662 5.892 ( -4.558 -2.631 4.702) 7.057 6.197 ( -9.021 -5.208 -10.896) 15.074 6.288 ( -0.671 -0.387 -14.989) 15.009 6.781 ( 0.589 0.340 3.725) 3.787 6.936 ( -3.442 -1.987 -5.573) 6.844 7.060 ( -2.976 -1.718 -2.534) 4.270 7.307 ( 1.068 0.616 -7.601) 7.701 7.768 ( 3.081 1.779 6.010) 6.984 7.875 ( 3.242 1.872 -4.963) 6.216 8.050 ( -0.369 -0.213 -5.599) 5.615 8.207 ( -2.960 -1.709 2.913) 4.491 8.714 ( 3.577 2.065 -0.380) 4.148 8.858 ( 0.756 0.436 3.359) 3.471 8.958 ( 0.934 0.540 -0.923) 1.420 9.140 ( 2.708 1.563 9.134) 9.654 9.294 ( -5.231 -3.020 3.991) 7.240 9.370 ( 0.529 0.306 0.390) 0.725 9.491 ( -2.134 -1.232 -0.315) 2.484 9.903 ( 2.846 1.643 6.396) 7.191 10.073 ( 0.730 0.421 -1.156) 1.431 10.312 ( 0.422 0.243 -4.042) 4.072 12.349 ( -5.553 -3.206 -4.318) 7.730 12.456 ( -8.775 -5.067 -9.462) 13.864 13.216 ( 2.698 1.558 -1.678) 3.539 13.270 ( 6.518 3.763 -0.715) 7.561 13.356 ( 2.139 1.235 -4.861) 5.453 13.485 ( 2.767 1.597 -7.038) 7.729 13.794 ( -5.081 -2.933 18.296) 19.213 13.987 ( -2.758 -1.592 17.824) 18.106 14.422 ( 4.591 2.651 -3.612) 6.415 14.735 ( -1.021 -0.590 1.509) 1.915 14.858 ( -6.962 -4.019 -4.434) 9.181 15.180 ( 3.128 1.806 -6.968) 7.849 15.474 ( -0.686 -0.396 -2.115) 2.258 15.536 ( -3.473 -2.005 -5.703) 6.972 15.714 ( -1.947 -1.124 1.576) 2.746 15.961 ( 3.685 2.128 -6.030) 7.380 16.200 ( -0.697 -0.402 -3.604) 3.693 16.338 ( -0.412 -0.238 -5.706) 5.726 17.568 ( -3.300 -1.905 3.268) 5.019 17.663 ( -0.713 -0.412 -0.084) 0.828 17.968 ( 5.485 3.166 1.764) 6.574 18.227 ( -3.686 -2.128 5.399) 6.875 18.719 ( 0.938 0.541 -15.547) 15.585 18.974 ( 1.440 0.831 6.418) 6.630 19.166 ( 0.370 0.214 3.479) 3.505 19.383 ( 6.410 3.701 -0.464) 7.417 19.568 ( 1.503 0.868 -12.655) 12.773 20.151 ( -5.015 -2.896 11.081) 12.503 20.360 ( -1.303 -0.752 8.509) 8.641 20.507 ( -1.675 -0.967 -4.224) 4.646 20.685 ( 1.519 0.877 -5.813) 6.071 20.997 ( 0.356 0.205 1.635) 1.686 21.124 ( 3.649 2.107 -3.933) 5.764 21.408 ( 0.092 0.053 7.973) 7.973 21.714 ( -0.556 -0.321 -6.108) 6.142 22.238 ( 1.010 0.583 -0.112) 1.172 ======================= Grid point 180 (44/54) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -6.610 -6.952 5.883) 11.253 2.310 ( -2.822 -14.012 3.566) 14.732 2.377 ( -8.517 3.841 11.034) 14.458 2.801 ( 3.781 -6.380 6.483) 9.851 2.962 ( -4.101 -10.436 -5.346) 12.422 3.112 ( -3.885 -0.886 2.718) 4.823 3.328 ( 3.528 -5.433 -0.337) 6.487 3.362 ( 1.790 -3.416 0.797) 3.939 3.516 ( -2.504 -1.279 -1.063) 3.006 3.613 ( -3.349 0.310 -1.108) 3.541 3.660 ( -0.658 -1.011 -4.182) 4.353 3.796 ( -4.229 1.898 3.402) 5.750 3.887 ( -0.489 0.534 0.580) 0.928 3.961 ( -2.681 -2.046 1.481) 3.683 4.251 ( 0.978 -7.655 -2.716) 8.181 4.501 ( 8.735 4.122 11.865) 15.299 4.563 ( -1.095 3.659 7.060) 8.027 4.890 ( -0.459 6.377 3.995) 7.538 5.040 ( 1.547 1.178 -0.267) 1.963 5.204 ( 0.708 4.490 -1.515) 4.791 5.329 ( 1.495 6.688 -1.996) 7.137 5.551 ( 2.493 1.779 6.371) 7.068 5.680 ( -0.464 -2.954 0.188) 2.996 5.791 ( 3.859 0.814 -1.164) 4.112 5.921 ( -1.672 4.116 6.813) 8.134 6.291 ( -1.591 5.579 -15.089) 16.166 6.375 ( 6.767 0.990 -8.888) 11.215 6.798 ( 2.371 1.670 2.923) 4.118 6.995 ( 0.860 4.649 -5.866) 7.534 7.107 ( 0.339 3.842 -2.865) 4.804 7.318 ( 2.923 -0.420 -6.931) 7.534 7.660 ( -5.301 -5.017 3.302) 8.011 7.825 ( -1.302 -7.317 -3.089) 8.049 8.047 ( -0.677 2.808 -6.611) 7.215 8.272 ( 2.097 4.418 2.658) 5.567 8.645 ( -1.746 -4.165 0.564) 4.551 8.836 ( -1.201 0.149 3.493) 3.697 8.983 ( 2.561 -0.950 0.183) 2.738 9.086 ( -1.569 -4.522 6.825) 8.336 9.315 ( -1.656 2.767 4.446) 5.492 9.384 ( 0.822 -0.040 3.238) 3.341 9.556 ( 1.942 5.910 -1.761) 6.466 9.870 ( 0.821 -3.861 0.632) 3.997 10.036 ( -2.517 -0.904 1.186) 2.926 10.303 ( -0.316 -0.868 -2.623) 2.781 12.477 ( 4.476 8.448 -2.910) 9.993 12.635 ( 6.111 9.556 -10.110) 15.194 13.138 ( -3.628 -4.460 -2.364) 6.216 13.186 ( -0.861 -5.812 0.108) 5.877 13.315 ( -1.159 -2.551 -6.676) 7.240 13.399 ( -4.084 -3.597 -6.796) 8.707 13.874 ( 1.568 5.610 16.642) 17.632 14.065 ( 4.164 1.242 15.328) 15.932 14.320 ( -4.428 -3.185 3.399) 6.426 14.772 ( 1.691 0.925 0.785) 2.081 14.975 ( 3.351 4.740 -5.959) 8.319 15.129 ( -1.210 -2.350 -5.114) 5.757 15.504 ( 1.700 2.334 -2.763) 3.996 15.579 ( 0.058 3.960 -7.836) 8.780 15.735 ( -0.362 1.670 1.112) 2.038 15.925 ( 0.549 -2.614 -5.175) 5.824 16.196 ( -0.143 -2.820 -5.106) 5.835 16.343 ( -0.341 1.822 -5.124) 5.449 17.635 ( 1.780 3.649 0.526) 4.094 17.678 ( 0.541 1.506 0.446) 1.661 17.898 ( -0.485 -4.687 1.625) 4.984 18.250 ( -1.441 2.455 4.373) 5.218 18.719 ( 1.363 -1.973 -9.389) 9.690 18.952 ( -0.514 -1.328 3.759) 4.020 19.133 ( -2.849 -0.918 1.495) 3.345 19.262 ( -3.140 -5.233 3.040) 6.818 19.560 ( 0.543 -1.912 -12.082) 12.244 20.236 ( 2.219 4.609 9.123) 10.459 20.384 ( 0.495 1.782 5.884) 6.168 20.546 ( 1.506 1.782 -2.488) 3.411 20.655 ( -0.854 -1.557 -4.681) 5.006 20.973 ( -2.117 -0.646 0.689) 2.318 21.063 ( -0.888 -4.227 -1.825) 4.689 21.407 ( 0.048 -0.227 7.615) 7.618 21.723 ( 0.201 0.568 -6.899) 6.926 22.218 ( -0.598 -1.065 -0.365) 1.275 ======================= Grid point 181 (45/54) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -1.564 3.062 0.696) 3.508 2.121 ( -3.317 -8.119 1.134) 8.843 2.288 ( -2.854 1.977 5.542) 6.540 2.760 ( -2.045 -4.731 -4.407) 6.781 2.837 ( 1.590 -5.776 11.808) 13.241 2.974 ( -2.838 -7.491 4.702) 9.289 3.298 ( -1.568 -2.928 -2.412) 4.105 3.413 ( 0.576 0.870 1.123) 1.533 3.457 ( 0.968 0.291 2.481) 2.679 3.585 ( 1.386 -1.671 0.032) 2.171 3.624 ( -2.099 0.975 -3.769) 4.423 3.761 ( -2.350 1.797 -3.576) 4.641 3.899 ( -0.086 -2.843 2.272) 3.640 3.953 ( 3.082 4.006 -2.197) 5.511 4.167 ( -2.609 -4.926 -1.949) 5.905 4.566 ( -3.161 5.075 7.135) 9.309 4.676 ( 3.923 1.839 7.421) 8.594 4.950 ( 2.517 1.641 7.972) 8.520 5.073 ( 0.258 0.635 1.697) 1.830 5.250 ( 1.198 1.029 0.131) 1.585 5.376 ( -0.339 1.137 0.913) 1.496 5.619 ( 0.467 1.082 3.201) 3.411 5.661 ( 0.853 1.496 2.156) 2.760 5.861 ( 1.895 -2.209 1.605) 3.324 5.962 ( 1.591 5.219 2.035) 5.823 6.261 ( -5.103 2.654 -9.346) 10.974 6.459 ( 3.862 -4.210 -9.088) 10.734 6.884 ( 0.632 3.800 3.197) 5.006 7.059 ( 1.162 4.584 -6.159) 7.765 7.163 ( 1.983 2.252 -2.340) 3.805 7.415 ( 6.203 1.318 -5.810) 8.601 7.510 ( -4.541 -4.175 -1.196) 6.284 7.658 ( -5.567 -7.398 -3.553) 9.917 8.088 ( 0.871 2.380 -6.184) 6.683 8.362 ( 1.491 4.757 2.132) 5.422 8.570 ( -1.393 -3.956 1.183) 4.358 8.828 ( 0.027 0.648 5.358) 5.397 8.998 ( -0.109 -3.854 0.957) 3.972 9.014 ( -0.409 -0.849 4.768) 4.860 9.325 ( -0.602 2.671 3.509) 4.451 9.384 ( 0.126 -0.954 3.658) 3.783 9.662 ( 2.363 5.168 0.502) 5.705 9.841 ( -1.401 -2.364 -3.350) 4.333 9.986 ( -0.419 -1.423 0.062) 1.485 10.287 ( -0.276 -0.620 -0.419) 0.797 12.663 ( 5.204 7.124 -2.522) 9.176 12.815 ( 2.835 3.405 -6.002) 7.461 12.991 ( -4.944 -3.446 -2.201) 6.416 13.155 ( 0.332 -0.593 -5.370) 5.412 13.245 ( -2.179 -2.753 -7.569) 8.344 13.315 ( -0.416 -2.948 -6.275) 6.946 13.961 ( 1.578 4.453 15.188) 15.906 14.106 ( -0.703 -1.895 9.607) 9.817 14.244 ( -0.242 -0.543 12.545) 12.559 14.801 ( 0.568 0.160 0.419) 0.724 15.026 ( 0.690 -1.606 -4.028) 4.390 15.112 ( -0.421 1.454 -5.969) 6.158 15.569 ( 0.475 3.241 -5.885) 6.735 15.632 ( 2.020 1.980 -5.920) 6.561 15.732 ( -0.296 -0.117 0.162) 0.358 15.932 ( 0.575 1.291 -5.217) 5.405 16.126 ( -1.928 -4.673 -5.577) 7.527 16.367 ( 0.437 1.516 -5.009) 5.251 17.664 ( 0.698 -0.700 -1.112) 1.488 17.735 ( 1.072 3.550 0.266) 3.718 17.851 ( -1.128 -2.006 0.890) 2.467 18.252 ( 0.351 1.001 1.942) 2.213 18.703 ( -0.779 -2.350 0.963) 2.656 18.930 ( -0.284 -0.765 -1.495) 1.703 19.085 ( -0.678 0.522 2.237) 2.395 19.188 ( -1.160 -1.775 3.160) 3.806 19.542 ( -0.268 -1.394 -11.872) 11.957 20.308 ( 1.607 1.107 7.346) 7.601 20.414 ( -0.008 2.849 4.918) 5.683 20.562 ( 0.387 -2.517 -2.009) 3.243 20.652 ( 0.117 2.048 -3.206) 3.806 20.923 ( -1.347 -0.570 0.236) 1.482 21.015 ( -0.417 -2.396 -0.562) 2.496 21.404 ( -0.093 -0.122 7.414) 7.415 21.731 ( 0.139 0.264 -7.548) 7.554 22.200 ( -0.296 -0.458 -0.615) 0.822 ======================= Grid point 182 (46/54) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 0.221 -0.881 1.299) 1.585 2.037 ( 5.374 3.942 -0.870) 6.721 2.382 ( 8.055 -2.022 5.598) 10.016 2.705 ( 0.917 -0.328 1.119) 1.484 2.798 ( -0.218 2.293 7.084) 7.449 2.996 ( 9.445 -3.729 5.635) 11.613 3.249 ( -0.316 0.320 -1.870) 1.923 3.386 ( -3.184 1.910 -1.215) 3.907 3.517 ( 0.352 -2.202 3.657) 4.283 3.555 ( 3.282 0.504 -0.255) 3.331 3.685 ( -0.116 -0.405 -3.414) 3.439 3.756 ( 3.524 0.731 -3.233) 4.838 3.893 ( 2.540 -1.664 3.682) 4.772 3.997 ( -3.664 -2.538 -4.524) 6.351 4.115 ( 2.463 3.275 -0.997) 4.217 4.553 ( -4.690 5.896 7.928) 10.936 4.672 ( -3.598 -2.211 6.928) 8.114 4.979 ( -0.168 -2.645 7.724) 8.166 5.059 ( -1.450 0.719 1.910) 2.504 5.260 ( -0.311 -1.122 -0.620) 1.319 5.392 ( 0.724 -0.111 0.674) 0.995 5.631 ( 0.371 -0.113 2.495) 2.525 5.642 ( -4.364 0.964 3.842) 5.893 5.826 ( -2.557 -0.597 -0.866) 2.765 6.003 ( -1.506 -1.735 3.186) 3.928 6.265 ( 1.025 6.912 -7.540) 10.280 6.440 ( -0.170 -5.516 -9.937) 11.366 6.862 ( -5.223 2.411 2.069) 6.114 7.086 ( -2.834 -0.018 -3.283) 4.337 7.189 ( -0.565 -1.455 -4.246) 4.523 7.358 ( -6.692 -1.215 -5.815) 8.948 7.539 ( 6.840 -0.639 -0.248) 6.874 7.652 ( 7.661 1.499 -4.503) 9.012 8.098 ( -1.427 -0.069 -6.516) 6.670 8.370 ( -4.506 0.713 1.882) 4.935 8.560 ( 3.517 -0.240 1.639) 3.887 8.839 ( 0.360 -0.264 5.761) 5.778 8.968 ( 0.160 0.027 1.001) 1.014 9.018 ( 1.606 -0.464 4.623) 4.916 9.346 ( -0.003 1.093 3.910) 4.060 9.373 ( -0.080 -0.459 3.092) 3.127 9.701 ( -4.252 -2.346 0.383) 4.871 9.789 ( 0.428 3.413 -2.226) 4.097 10.004 ( 2.839 -1.129 -1.326) 3.330 10.286 ( 0.583 -0.032 -0.159) 0.605 12.681 ( -9.045 -2.525 -2.511) 9.721 12.782 ( -3.713 1.958 -5.476) 6.899 13.016 ( 5.665 1.017 -2.281) 6.191 13.123 ( -0.990 0.816 -6.121) 6.254 13.263 ( 2.942 0.039 -6.196) 6.859 13.319 ( 4.065 -1.643 -7.361) 8.568 13.984 ( -3.575 -0.504 13.525) 13.999 14.063 ( -0.778 1.915 13.159) 13.320 14.268 ( 2.755 -1.192 10.589) 11.006 14.795 ( -1.037 -0.100 0.639) 1.223 15.020 ( 0.373 -0.981 -4.360) 4.484 15.112 ( -0.983 1.016 -5.799) 5.969 15.565 ( -3.315 1.123 -4.214) 5.478 15.645 ( -1.099 -1.103 -7.511) 7.671 15.750 ( 1.591 -0.960 -0.746) 2.002 15.917 ( -3.136 1.058 -4.203) 5.350 16.114 ( 3.941 0.043 -5.625) 6.868 16.374 ( -0.683 -0.065 -5.167) 5.213 17.668 ( 0.593 -1.192 -1.342) 1.891 17.745 ( -3.366 0.287 -0.281) 3.390 17.826 ( 0.637 1.386 2.283) 2.746 18.276 ( 1.170 -1.153 0.973) 1.909 18.678 ( 0.155 0.940 1.279) 1.595 18.931 ( 0.782 -0.182 -1.584) 1.776 19.109 ( 2.145 -0.592 3.741) 4.353 19.181 ( 1.567 0.621 1.969) 2.592 19.533 ( 0.364 0.047 -11.811) 11.817 20.308 ( -1.641 -0.801 7.136) 7.366 20.423 ( -1.903 0.973 4.844) 5.294 20.555 ( 1.443 -1.208 -1.354) 2.319 20.652 ( -1.727 0.860 -3.816) 4.276 20.942 ( 3.043 0.025 0.055) 3.043 20.998 ( 0.571 -0.101 -0.433) 0.724 21.403 ( 0.029 0.089 7.567) 7.567 21.732 ( -0.208 -0.039 -7.603) 7.606 22.200 ( 0.533 0.035 -0.613) 0.813 ======================= Grid point 187 (47/54) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -0.000 -0.000 -2.093) 2.093 2.001 ( 0.000 -0.000 -3.799) 3.799 2.282 ( -0.000 -0.000 5.809) 5.809 2.755 ( 0.000 -0.000 -0.129) 0.129 2.765 ( -0.000 -0.000 7.589) 7.589 2.836 ( 0.000 -0.000 7.989) 7.989 3.280 ( -0.000 -0.000 2.854) 2.854 3.411 ( 0.000 -0.000 0.278) 0.278 3.457 ( -0.000 -0.000 3.999) 3.999 3.601 ( 0.000 -0.000 -4.585) 4.585 3.624 ( -0.000 -0.000 -1.075) 1.075 3.746 ( -0.000 -0.000 -5.893) 5.893 3.878 ( -0.000 -0.000 3.573) 3.573 4.018 ( -0.000 0.000 -6.981) 6.981 4.100 ( -0.000 -0.000 0.765) 0.765 4.642 ( -0.000 -0.000 8.411) 8.411 4.690 ( 0.000 0.000 4.352) 4.352 4.964 ( -0.000 -0.000 8.890) 8.890 5.088 ( -0.000 -0.000 2.392) 2.392 5.251 ( -0.000 -0.000 -0.181) 0.181 5.379 ( -0.000 -0.000 2.081) 2.081 5.614 ( -0.000 -0.000 2.253) 2.253 5.724 ( -0.000 0.000 3.785) 3.785 5.811 ( -0.000 -0.000 5.500) 5.500 6.039 ( -0.000 -0.000 -6.031) 6.031 6.325 ( 0.000 0.000 -3.578) 3.578 6.359 ( -0.000 -0.000 -9.998) 9.998 6.946 ( -0.000 -0.000 3.315) 3.315 7.116 ( -0.000 -0.000 -1.547) 1.547 7.195 ( -0.000 -0.000 -4.137) 4.137 7.421 ( -0.000 -0.000 -4.357) 4.357 7.478 ( 0.000 -0.000 -4.284) 4.284 7.543 ( -0.000 -0.000 -6.058) 6.058 8.116 ( -0.000 -0.000 -6.005) 6.005 8.470 ( -0.000 0.000 2.032) 2.032 8.474 ( 0.000 -0.000 1.652) 1.652 8.837 ( -0.000 -0.000 6.509) 6.509 8.951 ( -0.000 -0.000 0.730) 0.730 9.006 ( -0.000 -0.000 4.849) 4.849 9.358 ( -0.000 -0.000 2.124) 2.124 9.368 ( -0.000 -0.000 3.631) 3.631 9.728 ( -0.000 -0.000 0.956) 0.956 9.822 ( 0.000 -0.000 -0.146) 0.146 9.956 ( -0.000 -0.000 -4.680) 4.680 10.279 ( -0.000 -0.000 0.836) 0.836 12.759 ( 0.000 -0.000 -4.873) 4.873 12.881 ( -0.000 -0.000 -1.071) 1.071 12.907 ( 0.000 -0.000 -1.519) 1.519 13.181 ( -0.000 -0.000 -7.057) 7.057 13.202 ( -0.000 -0.000 -8.409) 8.409 13.263 ( -0.000 -0.000 -6.883) 6.883 14.033 ( -0.000 -0.000 13.029) 13.029 14.068 ( -0.000 -0.000 8.786) 8.786 14.233 ( -0.000 -0.000 15.341) 15.341 14.803 ( -0.000 -0.000 0.671) 0.671 15.004 ( -0.000 -0.000 -3.283) 3.283 15.131 ( -0.000 -0.000 -6.306) 6.306 15.627 ( -0.000 0.000 -9.868) 9.868 15.645 ( -0.000 -0.000 -0.709) 0.709 15.713 ( -0.000 -0.000 -2.849) 2.849 16.000 ( 0.000 -0.000 -4.690) 4.690 16.029 ( -0.000 -0.000 -4.932) 4.932 16.383 ( -0.000 -0.000 -5.306) 5.306 17.652 ( -0.000 -0.000 -1.673) 1.673 17.789 ( -0.000 -0.000 2.253) 2.253 17.823 ( -0.000 -0.000 -0.309) 0.309 18.258 ( -0.000 -0.000 -1.478) 1.478 18.677 ( -0.000 -0.000 6.506) 6.506 18.920 ( -0.000 -0.000 -4.021) 4.021 19.093 ( -0.000 -0.000 5.077) 5.077 19.166 ( -0.000 -0.000 1.319) 1.319 19.527 ( -0.000 -0.000 -12.387) 12.387 20.317 ( -0.000 -0.000 7.070) 7.070 20.467 ( -0.000 -0.000 7.487) 7.487 20.513 ( 0.000 -0.000 -4.384) 4.384 20.682 ( -0.000 -0.000 -3.731) 3.731 20.912 ( -0.000 -0.000 1.427) 1.427 20.988 ( -0.000 -0.000 -1.144) 1.144 21.403 ( -0.000 -0.000 7.468) 7.468 21.734 ( -0.000 -0.000 -7.769) 7.769 22.195 ( -0.000 -0.000 -0.693) 0.693 ======================= Grid point 215 (48/54) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 0.000 0.000 -0.165) 0.165 2.560 ( 0.000 0.000 0.165) 0.165 2.599 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 -11.761) 11.761 3.109 ( 0.000 0.000 11.761) 11.761 3.143 ( 0.000 0.000 -10.731) 10.731 3.143 ( 0.000 0.000 10.731) 10.731 3.279 ( 0.000 -0.000 0.000) 0.000 3.734 ( 0.000 0.000 -10.819) 10.819 3.734 ( 0.000 0.000 10.819) 10.819 3.808 ( 0.000 0.000 -8.115) 8.115 3.808 ( 0.000 0.000 8.115) 8.115 3.840 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 -9.121) 9.121 4.413 ( 0.000 0.000 9.121) 9.121 4.579 ( -0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 -3.124) 3.124 4.912 ( 0.000 0.000 3.124) 3.124 5.212 ( -0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.793 ( 0.000 0.000 -15.393) 15.393 5.793 ( 0.000 0.000 15.393) 15.393 5.982 ( 0.000 0.000 -10.981) 10.981 5.982 ( 0.000 0.000 10.981) 10.981 6.827 ( 0.000 0.000 -1.197) 1.197 6.827 ( 0.000 0.000 1.197) 1.197 7.131 ( 0.000 0.000 -9.500) 9.500 7.131 ( 0.000 0.000 9.500) 9.500 7.818 ( 0.000 0.000 0.000) 0.000 7.958 ( 0.000 0.000 -6.385) 6.385 7.958 ( 0.000 0.000 6.385) 6.385 8.201 ( 0.000 0.000 -0.000) 0.000 8.735 ( 0.000 0.000 0.000) 0.000 8.948 ( 0.000 0.000 -2.539) 2.539 8.948 ( 0.000 0.000 2.539) 2.539 9.201 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 -5.600) 5.600 9.336 ( 0.000 0.000 5.600) 5.600 9.491 ( -0.000 0.000 0.000) 0.000 10.034 ( 0.000 0.000 0.000) 0.000 10.164 ( 0.000 0.000 -9.669) 9.669 10.164 ( 0.000 0.000 9.669) 9.669 12.234 ( 0.000 0.000 -1.106) 1.106 12.234 ( 0.000 0.000 1.106) 1.106 13.259 ( 0.000 0.000 -3.240) 3.240 13.259 ( 0.000 0.000 3.240) 3.240 13.422 ( 0.000 0.000 -3.395) 3.395 13.422 ( 0.000 0.000 3.395) 3.395 14.054 ( 0.000 0.000 0.000) 0.000 14.143 ( 0.000 0.000 0.000) 0.000 14.285 ( 0.000 0.000 0.000) 0.000 14.746 ( 0.000 0.000 -0.487) 0.487 14.746 ( 0.000 0.000 0.487) 0.487 15.099 ( 0.000 0.000 0.000) 0.000 15.450 ( 0.000 0.000 -0.955) 0.955 15.450 ( 0.000 0.000 0.955) 0.955 15.754 ( -0.000 0.000 0.000) 0.000 15.888 ( -0.000 0.000 -0.000) 0.000 16.220 ( 0.000 0.000 -4.853) 4.853 16.220 ( 0.000 0.000 4.853) 4.853 17.614 ( 0.000 0.000 -3.466) 3.466 17.614 ( 0.000 0.000 3.466) 3.466 18.076 ( 0.000 -0.000 0.000) 0.000 18.378 ( 0.000 0.000 -14.745) 14.745 18.378 ( 0.000 0.000 14.745) 14.745 19.176 ( 0.000 0.000 -7.189) 7.189 19.176 ( 0.000 0.000 7.189) 7.189 19.414 ( 0.000 0.000 -0.296) 0.296 19.414 ( 0.000 0.000 0.296) 0.296 20.287 ( 0.000 0.000 0.000) 0.000 20.374 ( -0.000 0.000 0.000) 0.000 20.542 ( 0.000 0.000 -8.887) 8.887 20.542 ( 0.000 0.000 8.887) 8.887 21.065 ( 0.000 0.000 -0.000) 0.000 21.073 ( 0.000 -0.000 0.000) 0.000 21.571 ( 0.000 0.000 -7.429) 7.429 21.571 ( 0.000 0.000 7.429) 7.429 22.253 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 217 (49/54) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -14.267 -8.237 1.050) 16.507 2.472 ( -7.197 -4.155 -0.436) 8.322 2.719 ( 2.034 1.174 -1.034) 2.566 2.923 ( -14.077 -8.127 6.550) 17.525 3.005 ( -5.098 -2.943 -6.422) 8.712 3.158 ( 1.221 0.705 9.215) 9.322 3.217 ( 5.523 3.189 -10.797) 12.540 3.442 ( 7.203 4.159 1.212) 8.406 3.604 ( -6.983 -4.032 -3.748) 8.892 3.612 ( -6.663 -3.847 -1.216) 7.790 3.667 ( -7.959 -4.595 4.538) 10.250 3.819 ( 0.930 0.537 -0.200) 1.093 3.895 ( 0.760 0.439 1.884) 2.079 4.134 ( -7.725 -4.460 3.592) 9.616 4.314 ( -4.296 -2.480 -5.051) 7.080 4.513 ( 3.967 2.290 -2.831) 5.384 4.621 ( 1.985 1.146 1.322) 2.645 4.791 ( 9.353 5.400 2.860) 11.172 4.987 ( 4.679 2.701 -2.819) 6.094 5.022 ( 6.771 3.909 2.733) 8.283 5.251 ( 3.137 1.811 0.735) 3.696 5.648 ( -1.115 -0.644 -1.065) 1.670 5.705 ( -2.157 -1.246 -1.735) 3.036 5.808 ( 0.722 0.417 -1.599) 1.804 5.914 ( 6.857 3.959 3.987) 8.865 6.026 ( 3.170 1.830 5.714) 6.786 6.087 ( 6.900 3.983 -6.439) 10.244 6.825 ( 0.081 0.047 -1.404) 1.407 6.856 ( 2.334 1.348 1.612) 3.141 7.135 ( 0.212 0.123 4.822) 4.828 7.153 ( 1.717 0.991 -5.106) 5.478 7.800 ( -2.626 -1.516 0.978) 3.186 7.900 ( -4.500 -2.598 -3.641) 6.345 7.943 ( -0.039 -0.023 2.918) 2.918 8.237 ( 2.671 1.542 0.069) 3.085 8.708 ( -2.467 -1.424 -0.075) 2.849 8.888 ( -2.083 -1.203 1.168) 2.674 8.961 ( 0.990 0.571 -1.775) 2.111 9.268 ( -4.815 -2.780 -0.722) 5.607 9.337 ( 8.112 4.684 0.758) 9.398 9.348 ( 0.982 0.567 1.049) 1.545 9.481 ( -1.051 -0.607 -0.399) 1.277 9.949 ( -4.918 -2.840 -0.457) 5.698 10.137 ( -2.182 -1.260 0.472) 2.563 10.216 ( 2.548 1.471 -0.154) 2.947 12.329 ( 7.046 4.068 2.299) 8.455 12.331 ( 7.328 4.231 -2.328) 8.776 13.204 ( -4.049 -2.337 0.955) 4.771 13.244 ( -1.697 -0.980 -1.453) 2.439 13.340 ( -5.299 -3.060 -0.899) 6.185 13.376 ( -3.400 -1.963 1.455) 4.187 14.079 ( 1.804 1.042 0.032) 2.084 14.203 ( 3.327 1.921 -0.553) 3.881 14.282 ( 0.368 0.212 0.756) 0.867 14.760 ( 0.997 0.575 -0.580) 1.289 14.819 ( 5.100 2.944 0.032) 5.889 15.081 ( -1.316 -0.760 0.004) 1.520 15.452 ( 0.314 0.181 0.526) 0.639 15.463 ( 1.124 0.649 -0.073) 1.300 15.767 ( 1.078 0.623 0.403) 1.309 15.865 ( -1.740 -1.005 -0.569) 2.088 16.197 ( -1.922 -1.110 -0.920) 2.403 16.247 ( 1.910 1.103 0.905) 2.384 17.630 ( 1.248 0.720 0.452) 1.510 17.634 ( 1.509 0.871 -0.354) 1.778 17.999 ( -4.699 -2.713 -0.530) 5.452 18.362 ( -1.239 -0.715 2.254) 2.670 18.466 ( 5.567 3.214 -1.958) 6.720 19.120 ( -4.250 -2.454 -3.022) 5.763 19.162 ( -0.878 -0.507 3.895) 4.025 19.378 ( -2.851 -1.646 1.407) 3.580 19.400 ( -0.779 -0.449 -2.267) 2.439 20.313 ( 1.918 1.107 0.005) 2.215 20.406 ( 2.210 1.276 0.405) 2.584 20.543 ( 0.149 0.086 -5.629) 5.631 20.547 ( 0.425 0.246 5.327) 5.350 21.034 ( -2.322 -1.341 1.085) 2.893 21.059 ( -1.060 -0.612 -1.093) 1.641 21.567 ( -0.331 -0.191 -0.088) 0.392 21.574 ( 0.184 0.106 0.102) 0.236 22.237 ( -1.134 -0.655 -0.004) 1.310 ======================= Grid point 219 (50/54) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -7.029 -4.058 4.009) 9.052 2.249 ( -10.484 -6.053 -7.880) 14.445 2.517 ( -11.628 -6.714 15.132) 20.230 2.727 ( -4.792 -2.766 -8.180) 9.875 2.977 ( 3.591 2.073 -5.130) 6.596 3.174 ( -0.184 -0.106 4.827) 4.832 3.265 ( -2.274 -1.313 -4.862) 5.526 3.362 ( -7.805 -4.506 -4.572) 10.106 3.513 ( -1.730 -0.999 2.667) 3.332 3.538 ( 1.248 0.720 -1.735) 2.255 3.653 ( 3.778 2.181 2.370) 4.964 3.786 ( -5.676 -3.277 6.250) 9.057 3.895 ( 1.726 0.996 1.183) 2.318 3.978 ( -3.373 -1.948 0.671) 3.952 4.212 ( -3.991 -2.304 -5.012) 6.809 4.558 ( 0.545 0.314 -2.080) 2.173 4.703 ( 3.456 1.996 -0.006) 3.991 5.008 ( 7.065 4.079 3.376) 8.829 5.076 ( 2.137 1.234 -2.709) 3.664 5.166 ( 4.335 2.503 2.708) 5.691 5.360 ( 4.268 2.464 1.487) 5.148 5.628 ( 0.235 0.136 -2.424) 2.440 5.690 ( 0.595 0.343 1.764) 1.893 5.799 ( -1.594 -0.920 -4.767) 5.110 6.048 ( 1.895 1.094 2.298) 3.173 6.135 ( 5.440 3.141 8.999) 10.975 6.249 ( 5.190 2.996 -8.051) 10.037 6.850 ( 2.107 1.217 -4.404) 5.032 6.933 ( 2.969 1.714 5.301) 6.312 7.147 ( 1.279 0.739 3.744) 4.025 7.231 ( 5.108 2.949 -5.578) 8.118 7.668 ( -7.142 -4.123 3.788) 9.075 7.740 ( -8.008 -4.624 -3.954) 10.057 7.981 ( 2.326 1.343 1.425) 3.041 8.317 ( 3.267 1.886 0.342) 3.788 8.632 ( -2.860 -1.652 -0.475) 3.337 8.879 ( 0.960 0.554 1.669) 2.003 8.991 ( 1.049 0.606 -3.011) 3.245 9.133 ( -5.130 -2.962 -0.412) 5.938 9.372 ( 1.015 0.586 2.371) 2.645 9.441 ( -1.825 -1.054 -1.094) 2.375 9.548 ( 8.092 4.672 1.522) 9.467 9.831 ( -4.330 -2.500 -1.699) 5.280 10.063 ( -3.381 -1.952 0.437) 3.929 10.264 ( 1.293 0.747 0.143) 1.500 12.538 ( 8.563 4.944 3.011) 10.336 12.563 ( 10.456 6.037 -3.255) 12.504 13.074 ( -6.587 -3.803 1.712) 7.796 13.132 ( -6.115 -3.530 -3.286) 7.788 13.245 ( -2.814 -1.625 1.050) 3.415 13.288 ( -2.489 -1.437 0.788) 2.980 14.127 ( 1.808 1.044 0.072) 2.089 14.219 ( -1.064 -0.614 -0.335) 1.273 14.349 ( 3.490 2.015 0.807) 4.110 14.787 ( 1.003 0.579 -0.565) 1.289 14.941 ( 3.744 2.162 -1.241) 4.498 15.045 ( -1.417 -0.818 0.347) 1.673 15.463 ( 0.372 0.215 1.098) 1.179 15.525 ( 4.023 2.323 0.254) 4.652 15.798 ( -1.006 -0.581 4.584) 4.729 15.820 ( 0.652 0.376 -4.634) 4.695 16.123 ( -3.861 -2.229 -1.398) 4.672 16.296 ( 1.715 0.990 0.975) 2.207 17.670 ( 1.682 0.971 0.465) 1.998 17.677 ( 1.664 0.961 0.016) 1.921 17.891 ( -3.533 -2.040 -1.259) 4.270 18.326 ( -1.414 -0.816 2.482) 2.970 18.606 ( 5.207 3.006 -2.480) 6.504 18.992 ( -5.323 -3.073 -1.389) 6.302 19.148 ( 0.090 0.052 4.852) 4.853 19.287 ( -3.960 -2.286 -1.295) 4.752 19.384 ( -0.426 -0.246 -1.691) 1.761 20.366 ( 1.989 1.148 -0.053) 2.298 20.450 ( 0.721 0.416 0.853) 1.192 20.556 ( 0.712 0.411 -0.450) 0.937 20.569 ( 1.606 0.927 -0.191) 1.864 20.963 ( -2.917 -1.684 1.678) 3.763 21.029 ( -1.157 -0.668 -1.603) 2.087 21.558 ( -0.349 -0.202 -0.141) 0.427 21.579 ( 0.145 0.084 0.179) 0.245 22.207 ( -1.043 -0.602 -0.013) 1.204 ======================= Grid point 221 (51/54) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 -0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 0.000) 0.000 5.098 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 0.000 -0.000) 0.000 5.411 ( 0.000 0.000 0.000) 0.000 5.656 ( -0.000 -0.000 0.000) 0.000 5.702 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.318 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 6.953 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.508 ( 0.000 0.000 0.000) 0.000 7.601 ( 0.000 0.000 0.000) 0.000 8.017 ( 0.000 0.000 0.000) 0.000 8.366 ( 0.000 0.000 0.000) 0.000 8.592 ( 0.000 0.000 0.000) 0.000 8.906 ( 0.000 0.000 0.000) 0.000 8.992 ( 0.000 0.000 0.000) 0.000 9.065 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 0.000 0.000) 0.000 9.411 ( -0.000 -0.000 0.000) 0.000 9.707 ( 0.000 0.000 0.000) 0.000 9.731 ( -0.000 -0.000 -0.000) 0.000 10.008 ( 0.000 0.000 0.000) 0.000 10.280 ( 0.000 0.000 0.000) 0.000 12.672 ( 0.000 0.000 0.000) 0.000 12.768 ( 0.000 0.000 0.000) 0.000 12.918 ( -0.000 -0.000 0.000) 0.000 13.036 ( 0.000 0.000 0.000) 0.000 13.199 ( 0.000 0.000 0.000) 0.000 13.263 ( 0.000 0.000 0.000) 0.000 14.156 ( 0.000 0.000 0.000) 0.000 14.197 ( 0.000 0.000 0.000) 0.000 14.397 ( 0.000 0.000 0.000) 0.000 14.801 ( 0.000 0.000 0.000) 0.000 14.991 ( 0.000 0.000 0.000) 0.000 15.021 ( 0.000 0.000 0.000) 0.000 15.468 ( 0.000 0.000 0.000) 0.000 15.605 ( 0.000 0.000 0.000) 0.000 15.752 ( 0.000 0.000 0.000) 0.000 15.860 ( 0.000 0.000 0.000) 0.000 16.053 ( 0.000 0.000 0.000) 0.000 16.319 ( 0.000 0.000 0.000) 0.000 17.694 ( 0.000 0.000 0.000) 0.000 17.703 ( 0.000 0.000 0.000) 0.000 17.842 ( 0.000 0.000 0.000) 0.000 18.305 ( 0.000 0.000 0.000) 0.000 18.687 ( 0.000 0.000 0.000) 0.000 18.907 ( 0.000 0.000 0.000) 0.000 19.165 ( 0.000 0.000 0.000) 0.000 19.218 ( 0.000 0.000 0.000) 0.000 19.379 ( 0.000 0.000 -0.000) 0.000 20.396 ( 0.000 0.000 0.000) 0.000 20.451 ( 0.000 0.000 0.000) 0.000 20.566 ( 0.000 0.000 0.000) 0.000 20.600 ( 0.000 0.000 0.000) 0.000 20.919 ( 0.000 0.000 0.000) 0.000 21.013 ( 0.000 0.000 0.000) 0.000 21.553 ( 0.000 0.000 0.000) 0.000 21.580 ( 0.000 0.000 -0.000) 0.000 22.193 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 231 (52/54) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -5.988 -10.371 0.000) 11.975 2.374 ( -5.813 -10.069 0.000) 11.626 2.580 ( -4.515 -7.820 0.000) 9.029 2.709 ( -4.560 -7.898 0.000) 9.120 3.025 ( -0.447 -0.774 0.000) 0.894 3.174 ( -2.268 -3.928 -0.000) 4.536 3.194 ( 0.581 1.006 0.000) 1.161 3.476 ( -1.109 -1.921 0.000) 2.218 3.484 ( -2.587 -4.481 0.000) 5.174 3.552 ( -2.326 -4.028 0.000) 4.651 3.633 ( 2.986 5.172 0.000) 5.973 3.844 ( -3.531 -6.116 -0.000) 7.062 3.846 ( 1.442 2.497 0.000) 2.883 4.021 ( -2.775 -4.807 0.000) 5.551 4.207 ( -2.699 -4.675 0.000) 5.399 4.636 ( 0.832 1.441 0.000) 1.664 4.651 ( 3.340 5.784 0.000) 6.679 4.926 ( 3.906 6.766 0.000) 7.813 5.056 ( 1.956 3.387 0.000) 3.911 5.147 ( 2.993 5.184 0.000) 5.986 5.319 ( 2.427 4.203 0.000) 4.853 5.654 ( 0.778 1.348 0.000) 1.556 5.665 ( -1.014 -1.756 0.000) 2.028 5.817 ( 0.273 0.473 0.000) 0.546 6.042 ( 3.566 6.177 0.000) 7.132 6.090 ( 1.668 2.889 -0.000) 3.336 6.203 ( 3.259 5.645 0.000) 6.518 6.849 ( 1.625 2.814 0.000) 3.250 6.912 ( 2.246 3.890 0.000) 4.492 7.134 ( -0.042 -0.074 0.000) 0.085 7.199 ( 1.958 3.391 0.000) 3.915 7.717 ( -3.635 -6.297 0.000) 7.271 7.781 ( -4.650 -8.053 0.000) 9.299 7.971 ( 1.439 2.493 0.000) 2.878 8.299 ( 2.307 3.996 0.000) 4.615 8.650 ( -2.011 -3.483 0.000) 4.022 8.875 ( 0.186 0.322 0.000) 0.372 8.979 ( 0.595 1.031 0.000) 1.191 9.169 ( -3.248 -5.626 0.000) 6.496 9.366 ( 0.650 1.127 0.000) 1.301 9.453 ( -1.071 -1.854 -0.000) 2.141 9.495 ( 5.033 8.718 0.000) 10.066 9.865 ( -2.396 -4.151 0.000) 4.793 10.080 ( -2.223 -3.851 0.000) 4.446 10.255 ( 0.981 1.699 0.000) 1.962 12.479 ( 5.098 8.831 -0.000) 10.197 12.494 ( 5.877 10.179 0.000) 11.753 13.114 ( -3.084 -5.342 0.000) 6.169 13.217 ( -1.251 -2.167 0.000) 2.503 13.219 ( -3.788 -6.561 -0.000) 7.576 13.310 ( -2.294 -3.973 0.000) 4.588 14.115 ( 1.111 1.924 0.000) 2.222 14.224 ( -0.415 -0.719 0.000) 0.830 14.326 ( 2.214 3.835 0.000) 4.428 14.780 ( 0.628 1.088 0.000) 1.256 14.915 ( 2.717 4.705 0.000) 5.433 15.055 ( -0.843 -1.459 0.000) 1.685 15.477 ( 0.562 0.974 -0.000) 1.124 15.484 ( 1.632 2.827 0.000) 3.264 15.798 ( 1.392 2.411 0.000) 2.784 15.822 ( -1.670 -2.893 -0.000) 3.341 16.149 ( -2.009 -3.480 0.000) 4.018 16.284 ( 1.157 2.004 0.000) 2.314 17.652 ( 0.334 0.579 0.000) 0.669 17.671 ( 1.650 2.858 0.000) 3.300 17.922 ( -2.093 -3.625 0.000) 4.186 18.325 ( -1.384 -2.398 0.000) 2.768 18.576 ( 3.523 6.103 0.000) 7.047 19.027 ( -3.258 -5.643 0.000) 6.516 19.148 ( -0.225 -0.389 0.000) 0.449 19.333 ( -1.619 -2.804 0.000) 3.238 19.368 ( -0.994 -1.722 -0.000) 1.988 20.352 ( 1.278 2.214 0.000) 2.556 20.443 ( 0.824 1.427 0.000) 1.648 20.554 ( 0.269 0.465 0.000) 0.537 20.557 ( 0.834 1.445 -0.000) 1.668 20.988 ( -1.503 -2.603 0.000) 3.005 21.031 ( -1.034 -1.791 0.000) 2.068 21.562 ( -0.135 -0.233 0.000) 0.269 21.576 ( 0.022 0.039 -0.000) 0.045 22.214 ( -0.701 -1.214 0.000) 1.402 ======================= Grid point 233 (53/54) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 1.159 -0.511 2.358) 2.677 2.094 ( -8.622 -8.580 -3.580) 12.679 2.406 ( -4.132 -3.861 4.202) 7.046 2.676 ( 0.183 1.545 -2.118) 2.628 2.971 ( 1.695 -5.584 -2.729) 6.442 3.038 ( -0.658 -10.158 2.343) 10.446 3.251 ( -1.230 5.810 -2.096) 6.298 3.396 ( -4.180 2.735 -2.469) 5.572 3.480 ( 2.920 -0.364 2.086) 3.607 3.576 ( 4.092 -0.523 1.875) 4.532 3.667 ( -4.325 -4.489 4.341) 7.596 3.676 ( -2.111 -1.619 -3.651) 4.517 3.919 ( 1.721 0.889 0.576) 2.021 3.951 ( -0.526 -0.710 0.415) 0.976 4.137 ( -0.591 -2.723 -1.584) 3.205 4.635 ( -3.250 4.950 -0.285) 5.928 4.753 ( 1.895 1.591 -0.245) 2.486 5.050 ( 3.585 0.846 0.769) 3.763 5.122 ( 1.139 2.781 -0.565) 3.058 5.208 ( 0.808 0.285 0.405) 0.948 5.394 ( 1.631 0.802 0.620) 1.921 5.649 ( 0.375 1.019 0.087) 1.090 5.696 ( 0.809 0.404 0.449) 1.010 5.817 ( -1.760 2.850 -2.295) 4.060 6.089 ( -2.079 2.080 0.267) 2.952 6.163 ( 3.705 -0.958 3.684) 5.312 6.290 ( 2.165 0.469 -2.672) 3.471 6.936 ( 0.875 6.522 -4.443) 7.940 6.990 ( -0.433 3.594 5.266) 6.390 7.154 ( 2.856 -0.111 0.429) 2.891 7.314 ( 6.003 4.554 -2.239) 7.861 7.546 ( -6.752 -7.114 2.435) 10.106 7.591 ( -3.425 -8.093 -1.654) 8.942 8.025 ( 0.747 2.200 0.257) 2.338 8.386 ( 1.143 4.422 0.210) 4.572 8.579 ( -1.034 -3.304 -0.271) 3.472 8.898 ( 1.163 1.162 0.851) 1.851 8.984 ( -0.443 -1.684 -1.395) 2.232 9.072 ( -1.436 -1.722 0.072) 2.243 9.388 ( 0.509 0.726 1.502) 1.744 9.414 ( -0.914 -1.285 -1.196) 1.979 9.675 ( 4.713 6.278 1.420) 7.978 9.787 ( -3.325 -0.877 -1.554) 3.774 9.989 ( -1.388 -4.912 0.231) 5.110 10.281 ( 0.335 0.604 0.062) 0.694 12.654 ( 3.890 4.783 1.016) 6.248 12.728 ( 6.899 8.454 -1.462) 11.010 12.981 ( -5.878 -4.086 1.209) 7.260 13.078 ( -4.450 -1.198 -1.922) 4.993 13.177 ( 0.166 -3.829 1.438) 4.094 13.238 ( -0.205 -3.340 -0.277) 3.358 14.152 ( 0.916 1.124 0.031) 1.450 14.199 ( -0.723 -1.142 -0.032) 1.352 14.396 ( 1.172 1.943 0.161) 2.275 14.799 ( 0.379 0.397 -0.144) 0.568 14.987 ( 1.193 1.683 -0.679) 2.171 15.026 ( -0.777 -0.781 0.370) 1.162 15.488 ( -0.680 1.623 0.359) 1.796 15.580 ( 3.633 2.954 0.017) 4.682 15.748 ( -1.844 -3.585 0.344) 4.046 15.867 ( 1.700 3.679 -0.125) 4.055 16.058 ( -2.522 -3.802 -0.559) 4.596 16.318 ( 0.576 0.903 0.249) 1.100 17.654 ( 0.589 -1.329 0.073) 1.456 17.741 ( 1.139 3.847 0.197) 4.017 17.857 ( -1.891 -1.238 -0.524) 2.320 18.278 ( 0.061 -2.991 0.635) 3.058 18.698 ( 2.224 4.998 -0.870) 5.540 18.907 ( -2.630 -4.498 0.033) 5.211 19.160 ( 0.974 1.291 1.740) 2.376 19.257 ( -3.655 -0.480 -0.862) 3.786 19.347 ( 1.236 -3.023 -0.516) 3.306 20.396 ( 0.872 1.575 -0.007) 1.800 20.450 ( -0.233 -0.513 0.079) 0.569 20.564 ( 0.255 0.193 0.581) 0.663 20.600 ( 1.013 1.665 -0.649) 2.054 20.937 ( -1.673 -0.443 0.756) 1.889 20.997 ( 0.058 -2.119 -0.690) 2.229 21.558 ( -0.274 0.254 -0.067) 0.380 21.576 ( 0.183 -0.312 0.080) 0.370 22.194 ( -0.342 -0.528 -0.004) 0.629 ======================= Grid point 245 (54/54) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -1.998 -3.995 -0.462) 4.491 1.945 ( 1.998 3.995 0.462) 4.491 2.349 ( -0.000 -0.000 0.000) 0.000 2.747 ( -0.000 -0.000 0.000) 0.000 2.884 ( -0.052 -0.103 -2.972) 2.974 2.884 ( 0.052 0.103 2.972) 2.974 3.411 ( -1.127 -2.254 -7.177) 7.607 3.411 ( 1.127 2.254 7.177) 7.607 3.418 ( -0.000 -0.000 0.000) 0.000 3.547 ( -0.000 -0.000 0.000) 0.000 3.636 ( -0.015 -0.029 -3.966) 3.966 3.636 ( 0.015 0.029 3.966) 3.966 3.939 ( -0.087 -0.174 -2.063) 2.072 3.939 ( 0.087 0.174 2.063) 2.072 4.109 ( -0.000 -0.000 0.000) 0.000 4.732 ( -1.499 -2.998 -0.119) 3.354 4.732 ( 1.499 2.998 0.119) 3.354 5.062 ( -0.000 -0.000 0.000) 0.000 5.180 ( -0.318 -0.636 -5.325) 5.372 5.180 ( 0.318 0.636 5.325) 5.372 5.400 ( -0.000 -0.000 0.000) 0.000 5.681 ( -0.190 -0.381 -4.437) 4.458 5.681 ( 0.190 0.381 4.437) 4.458 5.869 ( -0.000 -0.000 0.000) 0.000 6.124 ( -0.073 -0.145 -10.816) 10.817 6.124 ( 0.073 0.145 10.816) 10.817 6.288 ( -0.000 -0.000 0.000) 0.000 7.045 ( -0.036 -0.073 -5.244) 5.245 7.045 ( 0.036 0.073 5.244) 5.245 7.149 ( -0.000 -0.000 0.000) 0.000 7.429 ( -0.428 -0.856 -3.949) 4.063 7.429 ( 0.428 0.856 3.949) 4.063 7.433 ( -0.000 -0.000 0.000) 0.000 8.053 ( -0.000 -0.000 0.000) 0.000 8.491 ( -2.153 -4.306 -0.000) 4.814 8.491 ( 2.153 4.306 0.000) 4.814 8.933 ( -0.532 -1.063 -2.221) 2.519 8.933 ( 0.532 1.063 2.221) 2.519 9.061 ( -0.000 -0.000 0.000) 0.000 9.397 ( -0.005 -0.010 -0.871) 0.871 9.397 ( 0.005 0.010 0.871) 0.871 9.736 ( -0.000 -0.000 0.000) 0.000 9.861 ( -2.273 -4.546 -2.393) 5.618 9.861 ( 2.273 4.546 2.393) 5.618 10.287 ( -0.000 -0.000 0.000) 0.000 12.708 ( -0.000 -0.000 0.000) 0.000 12.887 ( -2.458 -4.916 -0.205) 5.500 12.887 ( 2.458 4.916 0.205) 5.500 13.099 ( -1.289 -2.578 -0.135) 2.885 13.099 ( 1.289 2.578 0.135) 2.885 13.185 ( -0.000 -0.000 0.000) 0.000 14.175 ( -0.463 -0.925 -0.006) 1.034 14.175 ( 0.463 0.925 0.006) 1.034 14.419 ( -0.000 -0.000 0.000) 0.000 14.803 ( -0.000 -0.000 0.000) 0.000 15.011 ( -0.044 -0.089 -4.052) 4.053 15.011 ( 0.044 0.089 4.052) 4.053 15.508 ( -0.000 -0.000 0.000) 0.000 15.660 ( -1.623 -3.247 -1.083) 3.788 15.660 ( 1.623 3.247 1.083) 3.788 15.963 ( -2.061 -4.123 -0.267) 4.617 15.963 ( 2.061 4.123 0.267) 4.617 16.329 ( -0.000 -0.000 0.000) 0.000 17.636 ( -0.000 -0.000 0.000) 0.000 17.818 ( -1.205 -2.409 -0.151) 2.698 17.818 ( 1.205 2.409 0.151) 2.698 18.237 ( -0.000 -0.000 0.000) 0.000 18.806 ( -1.130 -2.261 -5.166) 5.751 18.806 ( 1.130 2.261 5.166) 5.751 19.185 ( 0.000 -0.000 0.000) 0.000 19.277 ( -0.202 -0.404 -11.051) 11.060 19.277 ( 0.202 0.404 11.051) 11.060 20.429 ( -0.143 -0.285 -4.124) 4.137 20.429 ( 0.143 0.285 4.124) 4.137 20.566 ( -0.000 -0.000 0.000) 0.000 20.621 ( -0.000 -0.000 0.000) 0.000 20.952 ( -0.394 -0.789 -1.828) 2.030 20.952 ( 0.394 0.789 1.828) 2.030 21.567 ( -0.010 -0.020 -8.201) 8.201 21.567 ( 0.010 0.020 8.201) 8.201 22.187 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/29160 10.0 2454.120 2454.120 1464.481 0.000 0.000 -0.000 3/29160 20.0 474.458 474.458 519.436 0.000 0.000 -0.000 3/29160 30.0 167.917 167.917 203.941 -0.000 0.000 -0.000 3/29160 40.0 86.300 86.300 107.655 -0.000 0.000 -0.000 3/29160 50.0 54.300 54.300 68.345 -0.000 0.000 -0.000 3/29160 60.0 38.390 38.390 48.564 -0.000 0.000 -0.000 3/29160 70.0 29.222 29.222 37.119 -0.000 0.000 -0.000 3/29160 80.0 23.386 23.386 29.819 -0.000 0.000 -0.000 3/29160 90.0 19.393 19.393 24.821 -0.000 0.000 -0.000 3/29160 100.0 16.510 16.510 21.209 -0.000 0.000 -0.000 3/29160 110.0 14.341 14.341 18.488 -0.000 0.000 -0.000 3/29160 120.0 12.654 12.654 16.370 -0.000 0.000 -0.000 3/29160 130.0 11.308 11.308 14.678 -0.000 0.000 -0.000 3/29160 140.0 10.211 10.211 13.297 -0.000 0.000 -0.000 3/29160 150.0 9.301 9.301 12.150 -0.000 0.000 -0.000 3/29160 160.0 8.535 8.535 11.184 -0.000 0.000 -0.000 3/29160 170.0 7.883 7.883 10.360 -0.000 0.000 -0.000 3/29160 180.0 7.321 7.321 9.648 -0.000 0.000 -0.000 3/29160 190.0 6.832 6.832 9.029 -0.000 0.000 -0.000 3/29160 200.0 6.403 6.403 8.484 -0.000 0.000 -0.000 3/29160 210.0 6.024 6.024 8.003 -0.000 0.000 -0.000 3/29160 220.0 5.688 5.688 7.574 -0.000 0.000 -0.000 3/29160 230.0 5.386 5.386 7.189 -0.000 0.000 -0.000 3/29160 240.0 5.116 5.116 6.842 -0.000 0.000 -0.000 3/29160 250.0 4.871 4.871 6.528 -0.000 0.000 -0.000 3/29160 260.0 4.648 4.648 6.243 -0.000 0.000 -0.000 3/29160 270.0 4.445 4.445 5.981 -0.000 0.000 -0.000 3/29160 280.0 4.260 4.260 5.742 -0.000 0.000 -0.000 3/29160 290.0 4.089 4.089 5.521 -0.000 0.000 -0.000 3/29160 300.0 3.932 3.932 5.317 -0.000 0.000 -0.000 3/29160 310.0 3.786 3.786 5.128 -0.000 0.000 -0.000 3/29160 320.0 3.651 3.651 4.953 -0.000 0.000 -0.000 3/29160 330.0 3.526 3.526 4.789 -0.000 0.000 -0.000 3/29160 340.0 3.409 3.409 4.636 -0.000 0.000 -0.000 3/29160 350.0 3.300 3.300 4.493 -0.000 0.000 -0.000 3/29160 360.0 3.197 3.197 4.358 -0.000 0.000 -0.000 3/29160 370.0 3.101 3.101 4.232 -0.000 0.000 -0.000 3/29160 380.0 3.011 3.011 4.113 -0.000 0.000 -0.000 3/29160 390.0 2.926 2.926 4.001 -0.000 0.000 -0.000 3/29160 400.0 2.845 2.845 3.894 -0.000 0.000 -0.000 3/29160 410.0 2.769 2.769 3.794 -0.000 0.000 -0.000 3/29160 420.0 2.697 2.697 3.698 -0.000 0.000 -0.000 3/29160 430.0 2.629 2.629 3.608 -0.000 0.000 -0.000 3/29160 440.0 2.564 2.564 3.521 -0.000 0.000 -0.000 3/29160 450.0 2.503 2.503 3.439 -0.000 0.000 -0.000 3/29160 460.0 2.444 2.444 3.361 -0.000 0.000 -0.000 3/29160 470.0 2.388 2.388 3.286 -0.000 0.000 -0.000 3/29160 480.0 2.335 2.335 3.215 -0.000 0.000 -0.000 3/29160 490.0 2.284 2.284 3.146 -0.000 0.000 -0.000 3/29160 500.0 2.235 2.235 3.081 -0.000 0.000 -0.000 3/29160 510.0 2.188 2.188 3.018 -0.000 0.000 -0.000 3/29160 520.0 2.144 2.144 2.958 -0.000 0.000 -0.000 3/29160 530.0 2.101 2.101 2.900 -0.000 0.000 -0.000 3/29160 540.0 2.060 2.060 2.845 -0.000 0.000 -0.000 3/29160 550.0 2.020 2.020 2.791 -0.000 0.000 -0.000 3/29160 560.0 1.982 1.982 2.740 -0.000 0.000 -0.000 3/29160 570.0 1.945 1.945 2.690 -0.000 0.000 -0.000 3/29160 580.0 1.910 1.910 2.643 -0.000 0.000 -0.000 3/29160 590.0 1.876 1.876 2.597 -0.000 0.000 -0.000 3/29160 600.0 1.843 1.843 2.552 -0.000 0.000 -0.000 3/29160 610.0 1.812 1.812 2.509 -0.000 0.000 -0.000 3/29160 620.0 1.781 1.781 2.468 -0.000 0.000 -0.000 3/29160 630.0 1.752 1.752 2.428 -0.000 0.000 -0.000 3/29160 640.0 1.723 1.723 2.389 -0.000 0.000 -0.000 3/29160 650.0 1.695 1.695 2.351 -0.000 0.000 -0.000 3/29160 660.0 1.669 1.669 2.315 -0.000 0.000 -0.000 3/29160 670.0 1.643 1.643 2.279 -0.000 0.000 -0.000 3/29160 680.0 1.618 1.618 2.245 -0.000 0.000 -0.000 3/29160 690.0 1.593 1.593 2.212 -0.000 0.000 -0.000 3/29160 700.0 1.570 1.570 2.180 -0.000 0.000 -0.000 3/29160 710.0 1.547 1.547 2.149 -0.000 0.000 -0.000 3/29160 720.0 1.525 1.525 2.118 -0.000 0.000 -0.000 3/29160 730.0 1.503 1.503 2.089 -0.000 0.000 -0.000 3/29160 740.0 1.482 1.482 2.060 -0.000 0.000 -0.000 3/29160 750.0 1.462 1.462 2.032 -0.000 0.000 -0.000 3/29160 760.0 1.442 1.442 2.005 -0.000 0.000 -0.000 3/29160 770.0 1.423 1.423 1.978 -0.000 0.000 -0.000 3/29160 780.0 1.404 1.404 1.953 -0.000 0.000 -0.000 3/29160 790.0 1.386 1.386 1.928 -0.000 0.000 -0.000 3/29160 800.0 1.368 1.368 1.903 -0.000 0.000 -0.000 3/29160 810.0 1.351 1.351 1.879 -0.000 0.000 -0.000 3/29160 820.0 1.334 1.334 1.856 -0.000 0.000 -0.000 3/29160 830.0 1.317 1.317 1.833 -0.000 0.000 -0.000 3/29160 840.0 1.301 1.301 1.811 -0.000 0.000 -0.000 3/29160 850.0 1.285 1.285 1.790 -0.000 0.000 -0.000 3/29160 860.0 1.270 1.270 1.769 -0.000 0.000 -0.000 3/29160 870.0 1.255 1.255 1.748 -0.000 0.000 -0.000 3/29160 880.0 1.241 1.241 1.728 -0.000 0.000 -0.000 3/29160 890.0 1.226 1.226 1.708 -0.000 0.000 -0.000 3/29160 900.0 1.212 1.212 1.689 -0.000 0.000 -0.000 3/29160 910.0 1.199 1.199 1.670 -0.000 0.000 -0.000 3/29160 920.0 1.185 1.185 1.652 -0.000 0.000 -0.000 3/29160 930.0 1.172 1.172 1.634 -0.000 0.000 -0.000 3/29160 940.0 1.160 1.160 1.616 -0.000 0.000 -0.000 3/29160 950.0 1.147 1.147 1.599 -0.000 0.000 -0.000 3/29160 960.0 1.135 1.135 1.582 -0.000 0.000 -0.000 3/29160 970.0 1.123 1.123 1.566 -0.000 0.000 -0.000 3/29160 980.0 1.111 1.111 1.550 -0.000 0.000 -0.000 3/29160 990.0 1.100 1.100 1.534 -0.000 0.000 -0.000 3/29160 1000.0 1.089 1.089 1.519 -0.000 0.000 -0.000 3/29160 Thermal conductivity related properties were written into "kappa-m6610.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:39:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|