----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:57:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.094249149087523 2.941166117544697 4.225836016666662 b -5.094249149087513 2.941166117544697 4.225836016666662 c 0.000000000000005 -5.882332235089404 4.225836016666662 Atomic positions (fractional): *1 Ba 0.11849538305560 0.75000000000000 0.38150461694441 137.327 2 Ba 0.25000000000000 0.61849538305560 0.88150461694440 137.327 3 Ba 0.61849538305560 0.88150461694441 0.25000000000000 137.327 *4 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 5 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 6 Ba 0.38150461694441 0.11849538305559 0.75000000000000 137.327 7 Ba 0.75000000000000 0.38150461694440 0.11849538305560 137.327 8 Ba 0.88150461694441 0.25000000000000 0.61849538305560 137.327 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 *11 O 0.06218160907338 0.92610560304541 0.72959607118034 15.999 12 O 0.27040392881966 0.93781839092662 0.07389439695460 15.999 13 O 0.43781839092663 0.77040392881966 0.57389439695460 15.999 14 O 0.22959607118034 0.42610560304541 0.56218160907337 15.999 15 O 0.07389439695459 0.27040392881966 0.93781839092663 15.999 16 O 0.42610560304540 0.56218160907338 0.22959607118034 15.999 17 O 0.57389439695460 0.43781839092662 0.77040392881966 15.999 18 O 0.77040392881966 0.57389439695460 0.43781839092663 15.999 19 O 0.92610560304540 0.72959607118034 0.06218160907337 15.999 20 O 0.56218160907337 0.22959607118034 0.42610560304540 15.999 21 O 0.72959607118034 0.06218160907338 0.92610560304540 15.999 22 O 0.93781839092663 0.07389439695459 0.27040392881966 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.188498298175038 0.000000000000000 0.000000000000000 b -5.094249149087519 8.823498352634102 0.000000000000000 c 0.000000000000000 0.000000000000000 12.677508050000000 Atomic positions (fractional): *1 Ba 0.03516204972226 0.70182871638893 0.08333333333333 137.327 > 1 2 Ba 0.00000000000000 0.36849538305559 0.25000000000000 137.327 > 2 3 Ba 0.36849538305559 0.00000000000000 0.25000000000000 137.327 > 3 *4 Ba 0.33333333333333 0.66666666666667 0.41666666666667 137.327 > 4 5 Ba 0.33333333333333 0.66666666666667 0.91666666666667 137.327 > 5 6 Ba 0.29817128361107 0.33333333333333 0.08333333333333 137.327 > 6 7 Ba 0.66666666666667 0.96483795027774 0.08333333333333 137.327 > 7 8 Ba 0.63150461694440 0.63150461694440 0.25000000000000 137.327 > 8 9 Ba 0.70182871638893 0.03516204972226 0.41666666666667 137.327 > 1 10 Ba 0.66666666666667 0.70182871638893 0.58333333333333 137.327 > 2 11 Ba 0.03516204972226 0.33333333333333 0.58333333333333 137.327 > 3 12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 4 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 5 14 Ba 0.96483795027774 0.66666666666667 0.41666666666667 137.327 > 6 15 Ba 0.33333333333333 0.29817128361107 0.41666666666667 137.327 > 7 16 Ba 0.29817128361107 0.96483795027774 0.58333333333333 137.327 > 8 17 Ba 0.36849538305559 0.36849538305559 0.75000000000000 137.327 > 1 18 Ba 0.33333333333333 0.03516204972226 0.91666666666667 137.327 > 2 19 Ba 0.70182871638893 0.66666666666667 0.91666666666667 137.327 > 3 20 Ba 0.66666666666667 0.33333333333333 0.08333333333333 137.327 > 4 21 Ba 0.66666666666667 0.33333333333333 0.58333333333333 137.327 > 5 22 Ba 0.63150461694440 0.00000000000000 0.75000000000000 137.327 > 6 23 Ba 0.00000000000000 0.63150461694440 0.75000000000000 137.327 > 7 24 Ba 0.96483795027774 0.29817128361107 0.91666666666667 137.327 > 8 *25 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 26 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 10 27 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 9 28 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 10 29 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 9 30 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 10 *31 O 0.82288718130700 0.50969835658603 0.23929442776637 15.999 > 11 32 O 0.17636502325270 0.02014450861236 0.09403890556696 15.999 > 12 33 O 0.17711281869300 0.68681117527903 0.26070557223363 15.999 > 13 34 O 0.15696831008063 0.51044615202633 0.07262776109971 15.999 > 14 35 O 0.97985549138764 0.15622051464033 0.09403890556696 15.999 > 15 36 O 0.35347784194570 0.84303168991936 0.07262776109971 15.999 > 16 37 O 0.31318882472097 0.49030164341397 0.26070557223363 15.999 > 17 38 O 0.50969835658603 0.82288718130700 0.26070557223363 15.999 > 18 39 O 0.68681117527903 0.17711281869300 0.23929442776637 15.999 > 19 40 O 0.48955384797367 0.64652215805430 0.07262776109971 15.999 > 20 41 O 0.49030164341397 0.31318882472097 0.23929442776637 15.999 > 21 42 O 0.84377948535967 0.82363497674730 0.09403890556696 15.999 > 22 43 O 0.48955384797367 0.84303168991936 0.57262776109971 15.999 > 11 44 O 0.84303168991936 0.35347784194570 0.42737223890029 15.999 > 12 45 O 0.84377948535967 0.02014450861236 0.59403890556696 15.999 > 13 46 O 0.82363497674730 0.84377948535967 0.40596109443304 15.999 > 14 47 O 0.64652215805430 0.48955384797367 0.42737223890029 15.999 > 15 48 O 0.02014450861236 0.17636502325270 0.40596109443304 15.999 > 16 49 O 0.97985549138764 0.82363497674730 0.59403890556696 15.999 > 17 50 O 0.17636502325270 0.15622051464033 0.59403890556696 15.999 > 18 51 O 0.35347784194570 0.51044615202633 0.57262776109971 15.999 > 19 52 O 0.15622051464033 0.97985549138764 0.40596109443304 15.999 > 20 53 O 0.15696831008063 0.64652215805430 0.57262776109971 15.999 > 21 54 O 0.51044615202633 0.15696831008063 0.42737223890029 15.999 > 22 55 O 0.15622051464033 0.17636502325270 0.90596109443304 15.999 > 11 56 O 0.50969835658603 0.68681117527903 0.76070557223363 15.999 > 12 57 O 0.51044615202633 0.35347784194570 0.92737223890029 15.999 > 13 58 O 0.49030164341397 0.17711281869300 0.73929442776637 15.999 > 14 59 O 0.31318882472097 0.82288718130700 0.76070557223363 15.999 > 15 60 O 0.68681117527903 0.50969835658603 0.73929442776637 15.999 > 16 61 O 0.64652215805430 0.15696831008063 0.92737223890029 15.999 > 17 62 O 0.84303168991936 0.48955384797367 0.92737223890029 15.999 > 18 63 O 0.02014450861236 0.84377948535967 0.90596109443304 15.999 > 19 64 O 0.82288718130700 0.31318882472097 0.73929442776637 15.999 > 20 65 O 0.82363497674730 0.97985549138764 0.90596109443304 15.999 > 21 66 O 0.17711281869300 0.49030164341397 0.76070557223363 15.999 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.188498298175038 0.000000000000000 0.000000000000000 b -5.094249149087519 8.823498352634102 0.000000000000000 c 0.000000000000000 0.000000000000000 12.677508050000000 Atomic positions (fractional): *1 Ba 0.03516204972226 0.70182871638893 0.08333333333333 137.327 > 1 2 Ba 0.00000000000000 0.36849538305559 0.25000000000000 137.327 > 2 3 Ba 0.36849538305559 0.00000000000000 0.25000000000000 137.327 > 3 *4 Ba 0.33333333333333 0.66666666666667 0.41666666666667 137.327 > 4 5 Ba 0.33333333333333 0.66666666666667 0.91666666666667 137.327 > 5 6 Ba 0.29817128361107 0.33333333333333 0.08333333333333 137.327 > 6 7 Ba 0.66666666666667 0.96483795027774 0.08333333333333 137.327 > 7 8 Ba 0.63150461694440 0.63150461694440 0.25000000000000 137.327 > 8 9 Ba 0.70182871638893 0.03516204972226 0.41666666666667 137.327 > 1 10 Ba 0.66666666666667 0.70182871638893 0.58333333333333 137.327 > 2 11 Ba 0.03516204972226 0.33333333333333 0.58333333333333 137.327 > 3 12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 4 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 5 14 Ba 0.96483795027774 0.66666666666667 0.41666666666667 137.327 > 6 15 Ba 0.33333333333333 0.29817128361107 0.41666666666667 137.327 > 7 16 Ba 0.29817128361107 0.96483795027774 0.58333333333333 137.327 > 8 17 Ba 0.36849538305559 0.36849538305559 0.75000000000000 137.327 > 1 18 Ba 0.33333333333333 0.03516204972226 0.91666666666667 137.327 > 2 19 Ba 0.70182871638893 0.66666666666667 0.91666666666667 137.327 > 3 20 Ba 0.66666666666667 0.33333333333333 0.08333333333333 137.327 > 4 21 Ba 0.66666666666667 0.33333333333333 0.58333333333333 137.327 > 5 22 Ba 0.63150461694440 0.00000000000000 0.75000000000000 137.327 > 6 23 Ba 0.00000000000000 0.63150461694440 0.75000000000000 137.327 > 7 24 Ba 0.96483795027774 0.29817128361107 0.91666666666667 137.327 > 8 *25 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 26 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 10 27 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 9 28 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 10 29 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 9 30 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 10 *31 O 0.82288718130700 0.50969835658603 0.23929442776637 15.999 > 11 32 O 0.17636502325270 0.02014450861236 0.09403890556696 15.999 > 12 33 O 0.17711281869300 0.68681117527903 0.26070557223363 15.999 > 13 34 O 0.15696831008063 0.51044615202633 0.07262776109971 15.999 > 14 35 O 0.97985549138764 0.15622051464033 0.09403890556696 15.999 > 15 36 O 0.35347784194570 0.84303168991936 0.07262776109971 15.999 > 16 37 O 0.31318882472097 0.49030164341397 0.26070557223363 15.999 > 17 38 O 0.50969835658603 0.82288718130700 0.26070557223363 15.999 > 18 39 O 0.68681117527903 0.17711281869300 0.23929442776637 15.999 > 19 40 O 0.48955384797367 0.64652215805430 0.07262776109971 15.999 > 20 41 O 0.49030164341397 0.31318882472097 0.23929442776637 15.999 > 21 42 O 0.84377948535967 0.82363497674730 0.09403890556696 15.999 > 22 43 O 0.48955384797367 0.84303168991936 0.57262776109971 15.999 > 11 44 O 0.84303168991936 0.35347784194570 0.42737223890029 15.999 > 12 45 O 0.84377948535967 0.02014450861236 0.59403890556696 15.999 > 13 46 O 0.82363497674730 0.84377948535967 0.40596109443304 15.999 > 14 47 O 0.64652215805430 0.48955384797367 0.42737223890029 15.999 > 15 48 O 0.02014450861236 0.17636502325270 0.40596109443304 15.999 > 16 49 O 0.97985549138764 0.82363497674730 0.59403890556696 15.999 > 17 50 O 0.17636502325270 0.15622051464033 0.59403890556696 15.999 > 18 51 O 0.35347784194570 0.51044615202633 0.57262776109971 15.999 > 19 52 O 0.15622051464033 0.97985549138764 0.40596109443304 15.999 > 20 53 O 0.15696831008063 0.64652215805430 0.57262776109971 15.999 > 21 54 O 0.51044615202633 0.15696831008063 0.42737223890029 15.999 > 22 55 O 0.15622051464033 0.17636502325270 0.90596109443304 15.999 > 11 56 O 0.50969835658603 0.68681117527903 0.76070557223363 15.999 > 12 57 O 0.51044615202633 0.35347784194570 0.92737223890029 15.999 > 13 58 O 0.49030164341397 0.17711281869300 0.73929442776637 15.999 > 14 59 O 0.31318882472097 0.82288718130700 0.76070557223363 15.999 > 15 60 O 0.68681117527903 0.50969835658603 0.73929442776637 15.999 > 16 61 O 0.64652215805430 0.15696831008063 0.92737223890029 15.999 > 17 62 O 0.84303168991936 0.48955384797367 0.92737223890029 15.999 > 18 63 O 0.02014450861236 0.84377948535967 0.90596109443304 15.999 > 19 64 O 0.82288718130700 0.31318882472097 0.73929442776637 15.999 > 20 65 O 0.82363497674730 0.97985549138764 0.90596109443304 15.999 > 21 66 O 0.17711281869300 0.49030164341397 0.76070557223363 15.999 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3412788 0.0000000 0.0000000 0.0000000 5.3412788 0.0000000 0.0000000 0.0000000 5.5801152 -------------------------- Born effective charges -------------------------- 1 Ba 3.1947747 -0.3514663 0.6786652 -0.3514663 2.7889364 -0.3918275 0.5574808 -0.3218617 2.4735388 2 Ba 3.1947747 0.3514663 -0.6786652 0.3514663 2.7889364 -0.3918275 -0.5574808 -0.3218617 2.4735388 3 Ba 2.5860172 0.0000000 0.0000000 -0.0000000 3.3976939 0.7836551 -0.0000000 0.6437234 2.4735388 4 Ba 1.7592380 0.0000000 0.0000000 -0.0000000 1.7592380 0.0000000 -0.0000000 0.0000000 4.9022565 5 Ba 1.7592380 0.0000000 0.0000000 -0.0000000 1.7592380 0.0000000 -0.0000000 0.0000000 4.9022565 6 Ba 2.5860172 0.0000000 0.0000000 -0.0000000 3.3976939 0.7836551 -0.0000000 0.6437234 2.4735388 7 Ba 3.1947747 0.3514663 -0.6786652 0.3514663 2.7889364 -0.3918275 -0.5574808 -0.3218617 2.4735388 8 Ba 3.1947747 -0.3514663 0.6786652 -0.3514663 2.7889364 -0.3918275 0.5574808 -0.3218617 2.4735388 9 Pd 1.9336760 0.0045109 0.0000000 -0.0045109 1.9336760 0.0000000 -0.0000000 0.0000000 2.1263683 10 Pd 1.9336760 -0.0045109 0.0000000 0.0045109 1.9336760 0.0000000 -0.0000000 0.0000000 2.1263683 11 O -1.8475713 -0.3827787 0.2984015 -0.2763882 -2.3752556 0.5306986 0.2103821 0.4721135 -2.4082069 12 O -2.5287622 -0.1168975 -0.6087992 -0.0105070 -1.6940647 -0.0069261 -0.5140534 -0.0538605 -2.4082069 13 O -2.5287622 0.1168975 0.6087992 0.0105070 -1.6940647 -0.0069261 0.5140534 -0.0538605 -2.4082069 14 O -1.9579068 -0.3400905 -0.3103978 -0.4464810 -2.2649200 -0.5237726 -0.3036712 -0.4182530 -2.4082069 15 O -1.9579068 0.3400905 0.3103978 0.4464810 -2.2649200 -0.5237726 0.3036712 -0.4182530 -2.4082069 16 O -1.8475713 0.3827787 -0.2984015 0.2763882 -2.3752556 0.5306986 -0.2103821 0.4721135 -2.4082069 17 O -1.8475713 0.3827787 -0.2984015 0.2763882 -2.3752556 0.5306986 -0.2103821 0.4721135 -2.4082069 18 O -1.9579068 -0.3400905 -0.3103978 -0.4464810 -2.2649200 -0.5237726 -0.3036712 -0.4182530 -2.4082069 19 O -1.9579068 0.3400905 0.3103978 0.4464810 -2.2649200 -0.5237726 0.3036712 -0.4182530 -2.4082069 20 O -2.5287622 0.1168975 0.6087992 0.0105070 -1.6940647 -0.0069261 0.5140534 -0.0538605 -2.4082069 21 O -2.5287622 -0.1168975 -0.6087992 -0.0105070 -1.6940647 -0.0069261 -0.5140534 -0.0538605 -2.4082069 22 O -1.8475713 -0.3827787 0.2984015 -0.2763882 -2.3752556 0.5306986 0.2103821 0.4721135 -2.4082069 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 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: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.326 Solver_block: 200 / 240 - Time: 0.320 Solver_block: 240 / 240 - Time: 0.145 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.804 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 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: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-09 03:57:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:57:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.094249149087523 2.941166117544697 4.225836016666662 b -5.094249149087513 2.941166117544697 4.225836016666662 c 0.000000000000005 -5.882332235089404 4.225836016666662 Atomic positions (fractional): 1 Ba 0.11849538305560 0.75000000000000 0.38150461694441 137.327 2 Ba 0.25000000000000 0.61849538305560 0.88150461694440 137.327 3 Ba 0.61849538305560 0.88150461694441 0.25000000000000 137.327 4 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 5 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 6 Ba 0.38150461694441 0.11849538305559 0.75000000000000 137.327 7 Ba 0.75000000000000 0.38150461694440 0.11849538305560 137.327 8 Ba 0.88150461694441 0.25000000000000 0.61849538305560 137.327 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 11 O 0.06218160907338 0.92610560304541 0.72959607118034 15.999 12 O 0.27040392881966 0.93781839092662 0.07389439695460 15.999 13 O 0.43781839092663 0.77040392881966 0.57389439695460 15.999 14 O 0.22959607118034 0.42610560304541 0.56218160907337 15.999 15 O 0.07389439695459 0.27040392881966 0.93781839092663 15.999 16 O 0.42610560304540 0.56218160907338 0.22959607118034 15.999 17 O 0.57389439695460 0.43781839092662 0.77040392881966 15.999 18 O 0.77040392881966 0.57389439695460 0.43781839092663 15.999 19 O 0.92610560304540 0.72959607118034 0.06218160907337 15.999 20 O 0.56218160907337 0.22959607118034 0.42610560304540 15.999 21 O 0.72959607118034 0.06218160907338 0.92610560304540 15.999 22 O 0.93781839092663 0.07389439695459 0.27040392881966 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.188498298175038 0.000000000000000 0.000000000000000 b -5.094249149087519 8.823498352634102 0.000000000000000 c 0.000000000000000 0.000000000000000 12.677508050000000 Atomic positions (fractional): 1 Ba 0.03516204972226 0.70182871638893 0.08333333333333 137.327 > 1 2 Ba 0.00000000000000 0.36849538305559 0.25000000000000 137.327 > 2 3 Ba 0.36849538305559 0.00000000000000 0.25000000000000 137.327 > 3 4 Ba 0.33333333333333 0.66666666666667 0.41666666666667 137.327 > 4 5 Ba 0.33333333333333 0.66666666666667 0.91666666666667 137.327 > 5 6 Ba 0.29817128361107 0.33333333333333 0.08333333333333 137.327 > 6 7 Ba 0.66666666666667 0.96483795027774 0.08333333333333 137.327 > 7 8 Ba 0.63150461694440 0.63150461694440 0.25000000000000 137.327 > 8 9 Ba 0.70182871638893 0.03516204972226 0.41666666666667 137.327 > 1 10 Ba 0.66666666666667 0.70182871638893 0.58333333333333 137.327 > 2 11 Ba 0.03516204972226 0.33333333333333 0.58333333333333 137.327 > 3 12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 4 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 5 14 Ba 0.96483795027774 0.66666666666667 0.41666666666667 137.327 > 6 15 Ba 0.33333333333333 0.29817128361107 0.41666666666667 137.327 > 7 16 Ba 0.29817128361107 0.96483795027774 0.58333333333333 137.327 > 8 17 Ba 0.36849538305559 0.36849538305559 0.75000000000000 137.327 > 1 18 Ba 0.33333333333333 0.03516204972226 0.91666666666667 137.327 > 2 19 Ba 0.70182871638893 0.66666666666667 0.91666666666667 137.327 > 3 20 Ba 0.66666666666667 0.33333333333333 0.08333333333333 137.327 > 4 21 Ba 0.66666666666667 0.33333333333333 0.58333333333333 137.327 > 5 22 Ba 0.63150461694440 0.00000000000000 0.75000000000000 137.327 > 6 23 Ba 0.00000000000000 0.63150461694440 0.75000000000000 137.327 > 7 24 Ba 0.96483795027774 0.29817128361107 0.91666666666667 137.327 > 8 25 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 25 26 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 26 27 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 25 28 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 26 29 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 25 30 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 26 31 O 0.82288718130700 0.50969835658603 0.23929442776637 15.999 > 31 32 O 0.17636502325270 0.02014450861236 0.09403890556696 15.999 > 32 33 O 0.17711281869300 0.68681117527903 0.26070557223363 15.999 > 33 34 O 0.15696831008063 0.51044615202633 0.07262776109971 15.999 > 34 35 O 0.97985549138764 0.15622051464033 0.09403890556696 15.999 > 35 36 O 0.35347784194570 0.84303168991936 0.07262776109971 15.999 > 36 37 O 0.31318882472097 0.49030164341397 0.26070557223363 15.999 > 37 38 O 0.50969835658603 0.82288718130700 0.26070557223363 15.999 > 38 39 O 0.68681117527903 0.17711281869300 0.23929442776637 15.999 > 39 40 O 0.48955384797367 0.64652215805430 0.07262776109971 15.999 > 40 41 O 0.49030164341397 0.31318882472097 0.23929442776637 15.999 > 41 42 O 0.84377948535967 0.82363497674730 0.09403890556696 15.999 > 42 43 O 0.48955384797367 0.84303168991936 0.57262776109971 15.999 > 31 44 O 0.84303168991936 0.35347784194570 0.42737223890029 15.999 > 32 45 O 0.84377948535967 0.02014450861236 0.59403890556696 15.999 > 33 46 O 0.82363497674730 0.84377948535967 0.40596109443304 15.999 > 34 47 O 0.64652215805430 0.48955384797367 0.42737223890029 15.999 > 35 48 O 0.02014450861236 0.17636502325270 0.40596109443304 15.999 > 36 49 O 0.97985549138764 0.82363497674730 0.59403890556696 15.999 > 37 50 O 0.17636502325270 0.15622051464033 0.59403890556696 15.999 > 38 51 O 0.35347784194570 0.51044615202633 0.57262776109971 15.999 > 39 52 O 0.15622051464033 0.97985549138764 0.40596109443304 15.999 > 40 53 O 0.15696831008063 0.64652215805430 0.57262776109971 15.999 > 41 54 O 0.51044615202633 0.15696831008063 0.42737223890029 15.999 > 42 55 O 0.15622051464033 0.17636502325270 0.90596109443304 15.999 > 31 56 O 0.50969835658603 0.68681117527903 0.76070557223363 15.999 > 32 57 O 0.51044615202633 0.35347784194570 0.92737223890029 15.999 > 33 58 O 0.49030164341397 0.17711281869300 0.73929442776637 15.999 > 34 59 O 0.31318882472097 0.82288718130700 0.76070557223363 15.999 > 35 60 O 0.68681117527903 0.50969835658603 0.73929442776637 15.999 > 36 61 O 0.64652215805430 0.15696831008063 0.92737223890029 15.999 > 37 62 O 0.84303168991936 0.48955384797367 0.92737223890029 15.999 > 38 63 O 0.02014450861236 0.84377948535967 0.90596109443304 15.999 > 39 64 O 0.82288718130700 0.31318882472097 0.73929442776637 15.999 > 40 65 O 0.82363497674730 0.97985549138764 0.90596109443304 15.999 > 41 66 O 0.17711281869300 0.49030164341397 0.76070557223363 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3412788 0.0000000 0.0000000 0.0000000 5.3412788 0.0000000 0.0000000 0.0000000 5.5801152 -------------------------- Born effective charges -------------------------- 1 Ba 3.1947747 -0.3514663 0.6786652 -0.3514663 2.7889364 -0.3918275 0.5574808 -0.3218617 2.4735388 2 Ba 3.1947747 0.3514663 -0.6786652 0.3514663 2.7889364 -0.3918275 -0.5574808 -0.3218617 2.4735388 3 Ba 2.5860172 0.0000000 0.0000000 -0.0000000 3.3976939 0.7836551 -0.0000000 0.6437234 2.4735388 4 Ba 1.7592380 0.0000000 0.0000000 -0.0000000 1.7592380 0.0000000 -0.0000000 0.0000000 4.9022565 5 Ba 1.7592380 0.0000000 0.0000000 -0.0000000 1.7592380 0.0000000 -0.0000000 0.0000000 4.9022565 6 Ba 2.5860172 0.0000000 0.0000000 -0.0000000 3.3976939 0.7836551 -0.0000000 0.6437234 2.4735388 7 Ba 3.1947747 0.3514663 -0.6786652 0.3514663 2.7889364 -0.3918275 -0.5574808 -0.3218617 2.4735388 8 Ba 3.1947747 -0.3514663 0.6786652 -0.3514663 2.7889364 -0.3918275 0.5574808 -0.3218617 2.4735388 9 Pd 1.9336760 0.0045109 0.0000000 -0.0045109 1.9336760 0.0000000 -0.0000000 0.0000000 2.1263683 10 Pd 1.9336760 -0.0045109 0.0000000 0.0045109 1.9336760 0.0000000 -0.0000000 0.0000000 2.1263683 11 O -1.8475713 -0.3827787 0.2984015 -0.2763882 -2.3752556 0.5306986 0.2103821 0.4721135 -2.4082069 12 O -2.5287622 -0.1168975 -0.6087992 -0.0105070 -1.6940647 -0.0069261 -0.5140534 -0.0538605 -2.4082069 13 O -2.5287622 0.1168975 0.6087992 0.0105070 -1.6940647 -0.0069261 0.5140534 -0.0538605 -2.4082069 14 O -1.9579068 -0.3400905 -0.3103978 -0.4464810 -2.2649200 -0.5237726 -0.3036712 -0.4182530 -2.4082069 15 O -1.9579068 0.3400905 0.3103978 0.4464810 -2.2649200 -0.5237726 0.3036712 -0.4182530 -2.4082069 16 O -1.8475713 0.3827787 -0.2984015 0.2763882 -2.3752556 0.5306986 -0.2103821 0.4721135 -2.4082069 17 O -1.8475713 0.3827787 -0.2984015 0.2763882 -2.3752556 0.5306986 -0.2103821 0.4721135 -2.4082069 18 O -1.9579068 -0.3400905 -0.3103978 -0.4464810 -2.2649200 -0.5237726 -0.3036712 -0.4182530 -2.4082069 19 O -1.9579068 0.3400905 0.3103978 0.4464810 -2.2649200 -0.5237726 0.3036712 -0.4182530 -2.4082069 20 O -2.5287622 0.1168975 0.6087992 0.0105070 -1.6940647 -0.0069261 0.5140534 -0.0538605 -2.4082069 21 O -2.5287622 -0.1168975 -0.6087992 -0.0105070 -1.6940647 -0.0069261 -0.5140534 -0.0538605 -2.4082069 22 O -1.8475713 -0.3827787 0.2984015 -0.2763882 -2.3752556 0.5306986 0.2103821 0.4721135 -2.4082069 ---------------------------------------------------------------------------- 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[ 4, 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[ 25, 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[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 03:57:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:57:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.094249149087523 2.941166117544697 4.225836016666662 b -5.094249149087513 2.941166117544697 4.225836016666662 c 0.000000000000005 -5.882332235089404 4.225836016666662 Atomic positions (fractional): 1 Ba 0.11849538305560 0.75000000000000 0.38150461694441 137.327 2 Ba 0.25000000000000 0.61849538305560 0.88150461694440 137.327 3 Ba 0.61849538305560 0.88150461694441 0.25000000000000 137.327 4 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 5 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 6 Ba 0.38150461694441 0.11849538305559 0.75000000000000 137.327 7 Ba 0.75000000000000 0.38150461694440 0.11849538305560 137.327 8 Ba 0.88150461694441 0.25000000000000 0.61849538305560 137.327 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 11 O 0.06218160907338 0.92610560304541 0.72959607118034 15.999 12 O 0.27040392881966 0.93781839092662 0.07389439695460 15.999 13 O 0.43781839092663 0.77040392881966 0.57389439695460 15.999 14 O 0.22959607118034 0.42610560304541 0.56218160907337 15.999 15 O 0.07389439695459 0.27040392881966 0.93781839092663 15.999 16 O 0.42610560304540 0.56218160907338 0.22959607118034 15.999 17 O 0.57389439695460 0.43781839092662 0.77040392881966 15.999 18 O 0.77040392881966 0.57389439695460 0.43781839092663 15.999 19 O 0.92610560304540 0.72959607118034 0.06218160907337 15.999 20 O 0.56218160907337 0.22959607118034 0.42610560304540 15.999 21 O 0.72959607118034 0.06218160907338 0.92610560304540 15.999 22 O 0.93781839092663 0.07389439695459 0.27040392881966 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.188498298175038 0.000000000000000 0.000000000000000 b -5.094249149087519 8.823498352634102 0.000000000000000 c 0.000000000000000 0.000000000000000 12.677508050000000 Atomic positions (fractional): 1 Ba 0.03516204972226 0.70182871638893 0.08333333333333 137.327 > 1 2 Ba 0.00000000000000 0.36849538305559 0.25000000000000 137.327 > 2 3 Ba 0.36849538305559 0.00000000000000 0.25000000000000 137.327 > 3 4 Ba 0.33333333333333 0.66666666666667 0.41666666666667 137.327 > 4 5 Ba 0.33333333333333 0.66666666666667 0.91666666666667 137.327 > 5 6 Ba 0.29817128361107 0.33333333333333 0.08333333333333 137.327 > 6 7 Ba 0.66666666666667 0.96483795027774 0.08333333333333 137.327 > 7 8 Ba 0.63150461694440 0.63150461694440 0.25000000000000 137.327 > 8 9 Ba 0.70182871638893 0.03516204972226 0.41666666666667 137.327 > 1 10 Ba 0.66666666666667 0.70182871638893 0.58333333333333 137.327 > 2 11 Ba 0.03516204972226 0.33333333333333 0.58333333333333 137.327 > 3 12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 4 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 5 14 Ba 0.96483795027774 0.66666666666667 0.41666666666667 137.327 > 6 15 Ba 0.33333333333333 0.29817128361107 0.41666666666667 137.327 > 7 16 Ba 0.29817128361107 0.96483795027774 0.58333333333333 137.327 > 8 17 Ba 0.36849538305559 0.36849538305559 0.75000000000000 137.327 > 1 18 Ba 0.33333333333333 0.03516204972226 0.91666666666667 137.327 > 2 19 Ba 0.70182871638893 0.66666666666667 0.91666666666667 137.327 > 3 20 Ba 0.66666666666667 0.33333333333333 0.08333333333333 137.327 > 4 21 Ba 0.66666666666667 0.33333333333333 0.58333333333333 137.327 > 5 22 Ba 0.63150461694440 0.00000000000000 0.75000000000000 137.327 > 6 23 Ba 0.00000000000000 0.63150461694440 0.75000000000000 137.327 > 7 24 Ba 0.96483795027774 0.29817128361107 0.91666666666667 137.327 > 8 25 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 25 26 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 26 27 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 25 28 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 26 29 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 25 30 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 26 31 O 0.82288718130700 0.50969835658603 0.23929442776637 15.999 > 31 32 O 0.17636502325270 0.02014450861236 0.09403890556696 15.999 > 32 33 O 0.17711281869300 0.68681117527903 0.26070557223363 15.999 > 33 34 O 0.15696831008063 0.51044615202633 0.07262776109971 15.999 > 34 35 O 0.97985549138764 0.15622051464033 0.09403890556696 15.999 > 35 36 O 0.35347784194570 0.84303168991936 0.07262776109971 15.999 > 36 37 O 0.31318882472097 0.49030164341397 0.26070557223363 15.999 > 37 38 O 0.50969835658603 0.82288718130700 0.26070557223363 15.999 > 38 39 O 0.68681117527903 0.17711281869300 0.23929442776637 15.999 > 39 40 O 0.48955384797367 0.64652215805430 0.07262776109971 15.999 > 40 41 O 0.49030164341397 0.31318882472097 0.23929442776637 15.999 > 41 42 O 0.84377948535967 0.82363497674730 0.09403890556696 15.999 > 42 43 O 0.48955384797367 0.84303168991936 0.57262776109971 15.999 > 31 44 O 0.84303168991936 0.35347784194570 0.42737223890029 15.999 > 32 45 O 0.84377948535967 0.02014450861236 0.59403890556696 15.999 > 33 46 O 0.82363497674730 0.84377948535967 0.40596109443304 15.999 > 34 47 O 0.64652215805430 0.48955384797367 0.42737223890029 15.999 > 35 48 O 0.02014450861236 0.17636502325270 0.40596109443304 15.999 > 36 49 O 0.97985549138764 0.82363497674730 0.59403890556696 15.999 > 37 50 O 0.17636502325270 0.15622051464033 0.59403890556696 15.999 > 38 51 O 0.35347784194570 0.51044615202633 0.57262776109971 15.999 > 39 52 O 0.15622051464033 0.97985549138764 0.40596109443304 15.999 > 40 53 O 0.15696831008063 0.64652215805430 0.57262776109971 15.999 > 41 54 O 0.51044615202633 0.15696831008063 0.42737223890029 15.999 > 42 55 O 0.15622051464033 0.17636502325270 0.90596109443304 15.999 > 31 56 O 0.50969835658603 0.68681117527903 0.76070557223363 15.999 > 32 57 O 0.51044615202633 0.35347784194570 0.92737223890029 15.999 > 33 58 O 0.49030164341397 0.17711281869300 0.73929442776637 15.999 > 34 59 O 0.31318882472097 0.82288718130700 0.76070557223363 15.999 > 35 60 O 0.68681117527903 0.50969835658603 0.73929442776637 15.999 > 36 61 O 0.64652215805430 0.15696831008063 0.92737223890029 15.999 > 37 62 O 0.84303168991936 0.48955384797367 0.92737223890029 15.999 > 38 63 O 0.02014450861236 0.84377948535967 0.90596109443304 15.999 > 39 64 O 0.82288718130700 0.31318882472097 0.73929442776637 15.999 > 40 65 O 0.82363497674730 0.97985549138764 0.90596109443304 15.999 > 41 66 O 0.17711281869300 0.49030164341397 0.76070557223363 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3412788 0.0000000 0.0000000 0.0000000 5.3412788 0.0000000 0.0000000 0.0000000 5.5801152 -------------------------- Born effective charges -------------------------- 1 Ba 3.1947747 -0.3514663 0.6786652 -0.3514663 2.7889364 -0.3918275 0.5574808 -0.3218617 2.4735388 2 Ba 3.1947747 0.3514663 -0.6786652 0.3514663 2.7889364 -0.3918275 -0.5574808 -0.3218617 2.4735388 3 Ba 2.5860172 0.0000000 0.0000000 -0.0000000 3.3976939 0.7836551 -0.0000000 0.6437234 2.4735388 4 Ba 1.7592380 0.0000000 0.0000000 -0.0000000 1.7592380 0.0000000 -0.0000000 0.0000000 4.9022565 5 Ba 1.7592380 0.0000000 0.0000000 -0.0000000 1.7592380 0.0000000 -0.0000000 0.0000000 4.9022565 6 Ba 2.5860172 0.0000000 0.0000000 -0.0000000 3.3976939 0.7836551 -0.0000000 0.6437234 2.4735388 7 Ba 3.1947747 0.3514663 -0.6786652 0.3514663 2.7889364 -0.3918275 -0.5574808 -0.3218617 2.4735388 8 Ba 3.1947747 -0.3514663 0.6786652 -0.3514663 2.7889364 -0.3918275 0.5574808 -0.3218617 2.4735388 9 Pd 1.9336760 0.0045109 0.0000000 -0.0045109 1.9336760 0.0000000 -0.0000000 0.0000000 2.1263683 10 Pd 1.9336760 -0.0045109 0.0000000 0.0045109 1.9336760 0.0000000 -0.0000000 0.0000000 2.1263683 11 O -1.8475713 -0.3827787 0.2984015 -0.2763882 -2.3752556 0.5306986 0.2103821 0.4721135 -2.4082069 12 O -2.5287622 -0.1168975 -0.6087992 -0.0105070 -1.6940647 -0.0069261 -0.5140534 -0.0538605 -2.4082069 13 O -2.5287622 0.1168975 0.6087992 0.0105070 -1.6940647 -0.0069261 0.5140534 -0.0538605 -2.4082069 14 O -1.9579068 -0.3400905 -0.3103978 -0.4464810 -2.2649200 -0.5237726 -0.3036712 -0.4182530 -2.4082069 15 O -1.9579068 0.3400905 0.3103978 0.4464810 -2.2649200 -0.5237726 0.3036712 -0.4182530 -2.4082069 16 O -1.8475713 0.3827787 -0.2984015 0.2763882 -2.3752556 0.5306986 -0.2103821 0.4721135 -2.4082069 17 O -1.8475713 0.3827787 -0.2984015 0.2763882 -2.3752556 0.5306986 -0.2103821 0.4721135 -2.4082069 18 O -1.9579068 -0.3400905 -0.3103978 -0.4464810 -2.2649200 -0.5237726 -0.3036712 -0.4182530 -2.4082069 19 O -1.9579068 0.3400905 0.3103978 0.4464810 -2.2649200 -0.5237726 0.3036712 -0.4182530 -2.4082069 20 O -2.5287622 0.1168975 0.6087992 0.0105070 -1.6940647 -0.0069261 0.5140534 -0.0538605 -2.4082069 21 O -2.5287622 -0.1168975 -0.6087992 -0.0105070 -1.6940647 -0.0069261 -0.5140534 -0.0538605 -2.4082069 22 O -1.8475713 -0.3827787 0.2984015 -0.2763882 -2.3752556 0.5306986 0.2103821 0.4721135 -2.4082069 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 305, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 8.013 ( 0.000 0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.938 ( 0.000 0.000 0.000) 0.000 8.938 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 10.347 ( 0.000 0.000 0.000) 0.000 10.492 ( 0.000 0.000 0.000) 0.000 10.492 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 10.801 ( 0.000 0.000 0.000) 0.000 11.010 ( 0.000 0.000 0.000) 0.000 11.010 ( 0.000 0.000 0.000) 0.000 11.519 ( 0.000 0.000 0.000) 0.000 12.268 ( 0.000 0.000 0.000) 0.000 12.268 ( 0.000 0.000 0.000) 0.000 12.483 ( 0.000 0.000 0.000) 0.000 12.553 ( 0.000 0.000 0.000) 0.000 12.564 ( 0.000 0.000 0.000) 0.000 12.564 ( 0.000 0.000 0.000) 0.000 12.986 ( 0.000 0.000 0.000) 0.000 12.986 ( 0.000 0.000 0.000) 0.000 13.421 ( 0.000 0.000 0.000) 0.000 13.539 ( 0.000 0.000 0.000) 0.000 13.539 ( 0.000 0.000 0.000) 0.000 13.604 ( 0.000 0.000 0.000) 0.000 14.173 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 13.857 8.000 11.119) 19.484 0.476 ( 14.452 8.344 16.447) 23.431 0.932 ( 30.186 17.428 30.657) 46.419 1.669 ( -1.320 -0.762 3.316) 3.649 1.699 ( 1.139 0.658 3.571) 3.805 2.379 ( -3.295 -1.902 -1.164) 3.979 2.403 ( -0.301 -0.174 -2.406) 2.431 2.482 ( -0.016 -0.009 0.231) 0.232 2.488 ( 3.292 1.901 -0.922) 3.912 2.498 ( 1.458 0.842 2.055) 2.656 2.516 ( 1.139 0.658 1.292) 1.844 2.885 ( 0.610 0.352 2.177) 2.288 3.040 ( 0.143 0.082 -3.510) 3.514 3.049 ( -0.309 -0.179 3.226) 3.246 3.234 ( -2.928 -1.690 7.545) 8.267 3.415 ( -2.085 -1.204 -3.731) 4.441 3.473 ( -6.834 -3.946 -1.350) 8.006 3.573 ( 2.795 1.614 -0.459) 3.260 3.631 ( 0.047 0.027 0.304) 0.309 3.715 ( -0.654 -0.377 -1.344) 1.541 3.761 ( 1.053 0.608 4.765) 4.917 4.122 ( -2.702 -1.560 -6.402) 7.122 4.192 ( -1.520 -0.878 1.757) 2.483 4.244 ( 5.154 2.976 -10.155) 11.770 4.286 ( -3.806 -2.197 4.154) 6.047 4.538 ( 1.719 0.993 4.220) 4.663 4.688 ( 1.956 1.129 -21.440) 21.559 4.889 ( 24.528 14.161 -41.778) 50.473 5.290 ( 1.349 0.779 18.108) 18.175 5.755 ( 1.015 0.586 -0.122) 1.178 6.319 ( -4.787 -2.764 -1.679) 5.777 6.468 ( -21.864 -12.623 26.896) 36.888 7.225 ( -0.529 -0.306 2.265) 2.346 7.282 ( 5.779 3.337 0.753) 6.716 8.061 ( 1.121 0.647 2.886) 3.163 8.078 ( -4.636 -2.676 -6.323) 8.285 8.146 ( -1.275 -0.736 0.827) 1.688 8.678 ( -2.451 -1.415 -0.271) 2.843 8.984 ( 2.413 1.393 3.273) 4.298 9.072 ( 7.979 4.606 -5.264) 10.611 9.322 ( -2.144 -1.238 -2.004) 3.185 9.357 ( -3.465 -2.001 5.611) 6.891 9.596 ( 5.084 2.935 0.326) 5.879 9.674 ( 6.975 4.027 6.195) 10.161 10.387 ( -0.650 -0.375 8.206) 8.241 10.462 ( -2.297 -1.326 -1.039) 2.849 10.472 ( -1.067 -0.616 -1.737) 2.130 10.714 ( -1.929 -1.114 -0.795) 2.366 10.755 ( 3.131 1.807 -2.802) 4.574 10.852 ( -4.854 -2.803 6.314) 8.443 11.022 ( 2.697 1.557 -2.852) 4.223 11.062 ( 5.228 3.019 -0.221) 6.041 11.791 ( -15.917 -9.190 28.789) 34.156 12.248 ( -2.001 -1.156 -1.567) 2.792 12.502 ( 3.074 1.775 -1.116) 3.721 12.507 ( -5.865 -3.386 -2.187) 7.117 12.538 ( -3.498 -2.019 1.440) 4.288 12.544 ( -0.560 -0.323 -0.352) 0.736 12.865 ( -3.066 -1.770 -3.883) 5.254 12.972 ( -1.875 -1.083 0.630) 2.255 13.311 ( -0.548 -0.316 -15.467) 15.480 13.376 ( -4.437 -2.562 1.560) 5.356 13.686 ( 1.275 0.736 9.891) 10.000 13.766 ( 9.638 5.564 14.162) 18.011 14.161 ( 0.763 0.441 -3.563) 3.671 14.868 ( 0.261 0.151 -3.807) 3.819 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 12.860 7.425 10.795) 18.358 0.888 ( 11.092 6.404 13.089) 18.313 1.643 ( 4.146 2.394 2.160) 5.252 1.752 ( -1.148 -0.663 3.746) 3.973 1.841 ( 21.922 12.657 27.834) 37.624 2.313 ( -2.669 -1.541 0.707) 3.162 2.379 ( 0.661 0.381 -1.570) 1.745 2.479 ( 0.393 0.227 -0.820) 0.938 2.550 ( 3.850 2.223 -1.044) 4.566 2.559 ( 1.632 0.942 1.046) 2.155 2.565 ( 2.660 1.535 3.181) 4.422 2.901 ( -0.816 -0.471 -0.348) 1.004 2.989 ( -0.571 -0.330 -4.541) 4.589 3.071 ( -2.007 -1.159 2.806) 3.639 3.242 ( -5.050 -2.915 10.196) 11.745 3.274 ( -5.720 -3.303 -7.608) 10.075 3.357 ( -4.666 -2.694 0.112) 5.389 3.616 ( -0.002 -0.001 -2.847) 2.847 3.658 ( -0.081 -0.047 -1.924) 1.927 3.714 ( 6.660 3.845 3.440) 8.425 3.758 ( -10.593 -6.116 -2.125) 12.415 3.942 ( 1.255 0.725 -4.009) 4.263 4.199 ( -0.197 -0.114 -5.693) 5.698 4.247 ( 1.635 0.944 -2.909) 3.468 4.284 ( 0.308 0.178 1.598) 1.637 4.505 ( 1.037 0.599 -12.544) 12.601 4.607 ( -1.310 -0.757 7.215) 7.372 4.862 ( 11.341 6.548 -22.883) 26.365 5.531 ( 5.040 2.910 13.530) 14.728 5.796 ( 3.079 1.778 1.243) 3.767 6.175 ( -8.019 -4.630 -1.972) 9.468 6.318 ( -13.073 -7.547 5.028) 15.910 7.277 ( 1.864 1.076 5.551) 5.953 7.441 ( 9.238 5.334 1.677) 10.799 7.880 ( -5.989 -3.458 -10.025) 12.179 8.016 ( -7.370 -4.255 1.548) 8.649 8.222 ( 5.562 3.211 2.646) 6.946 8.605 ( -4.456 -2.572 -0.873) 5.218 9.075 ( 2.698 1.557 3.555) 4.727 9.181 ( 7.755 4.477 -3.156) 9.495 9.276 ( -0.948 -0.547 -0.806) 1.359 9.360 ( -4.990 -2.881 8.700) 10.435 9.724 ( 6.795 3.923 1.607) 8.009 9.866 ( 5.644 3.258 3.807) 7.547 10.395 ( -3.188 -1.841 -0.195) 3.686 10.427 ( -0.952 -0.550 -2.122) 2.390 10.513 ( 0.715 0.413 13.300) 13.325 10.668 ( -2.833 -1.635 1.925) 3.795 10.772 ( 2.328 1.344 -3.688) 4.564 10.848 ( -2.955 -1.706 6.513) 7.352 11.031 ( 3.817 2.204 -6.944) 8.225 11.161 ( 6.961 4.019 -5.317) 9.638 11.819 ( -5.502 -3.177 11.553) 13.185 12.121 ( -7.937 -4.582 -4.042) 10.016 12.356 ( -2.892 -1.670 -4.799) 5.847 12.464 ( -5.658 -3.267 1.096) 6.625 12.553 ( 0.565 0.326 2.817) 2.892 12.581 ( 6.871 3.967 -2.322) 8.267 12.868 ( 0.848 0.489 5.231) 5.322 12.932 ( -4.580 -2.644 3.146) 6.153 13.109 ( -2.200 -1.270 -14.424) 14.646 13.282 ( -2.863 -1.653 -5.836) 6.707 13.808 ( 0.271 0.157 9.755) 9.760 14.116 ( 0.285 0.165 -6.271) 6.279 14.129 ( 11.335 6.544 12.595) 18.164 14.804 ( -2.619 -1.512 -3.979) 4.997 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 8.583 4.955 6.036) 11.604 1.140 ( 2.747 1.586 5.429) 6.288 1.657 ( 1.176 0.679 -0.751) 1.552 1.716 ( -4.652 -2.686 0.631) 5.408 2.305 ( 0.538 0.311 3.190) 3.250 2.363 ( -0.904 -0.522 -2.988) 3.165 2.523 ( 3.747 2.163 2.473) 4.984 2.551 ( 13.404 7.739 13.865) 20.779 2.584 ( 2.429 1.403 2.181) 3.553 2.595 ( 1.592 0.919 0.354) 1.872 2.673 ( 7.646 4.415 2.466) 9.167 2.863 ( 0.475 0.274 2.661) 2.717 2.904 ( -4.536 -2.619 -3.785) 6.462 3.059 ( -2.799 -1.616 5.179) 6.105 3.104 ( -1.275 -0.736 -8.349) 8.478 3.196 ( -13.442 -7.760 -7.378) 17.185 3.309 ( -0.972 -0.561 10.275) 10.336 3.444 ( -4.893 -2.825 -12.291) 13.528 3.590 ( -0.034 -0.020 -1.650) 1.651 3.604 ( -2.076 -1.199 -0.735) 2.508 3.931 ( 7.809 4.509 6.980) 11.403 4.016 ( 3.978 2.296 1.997) 5.008 4.120 ( -2.477 -1.430 -3.629) 4.620 4.144 ( -4.059 -2.344 -8.366) 9.590 4.333 ( 2.660 1.536 2.040) 3.688 4.416 ( -1.994 -1.151 -4.087) 4.691 4.692 ( -2.505 -1.446 13.568) 13.873 4.794 ( 5.677 3.277 -17.359) 18.555 5.774 ( 8.875 5.124 5.926) 11.838 5.910 ( 5.723 3.304 4.834) 8.188 5.988 ( -9.626 -5.558 -1.628) 11.234 6.109 ( -9.234 -5.332 -4.184) 11.455 7.422 ( 5.306 3.063 7.847) 9.955 7.617 ( -4.373 -2.525 2.808) 5.777 7.677 ( 8.930 5.156 -12.220) 15.989 7.860 ( -10.623 -6.133 1.150) 12.320 8.364 ( 6.039 3.487 2.530) 7.418 8.497 ( -5.505 -3.178 -1.728) 6.587 9.156 ( 2.230 1.288 2.557) 3.629 9.213 ( -1.177 -0.679 -1.440) 1.980 9.311 ( 7.247 4.184 -5.487) 10.007 9.357 ( -6.217 -3.589 8.738) 11.309 9.857 ( 4.807 2.776 1.609) 5.780 9.926 ( -0.476 -0.275 -1.087) 1.218 10.359 ( -1.979 -1.142 3.205) 3.936 10.388 ( 0.630 0.364 -4.853) 4.907 10.681 ( -1.285 -0.742 6.454) 6.622 10.683 ( 1.922 1.110 7.630) 7.946 10.771 ( 1.394 0.805 0.710) 1.759 10.862 ( -2.881 -1.663 1.080) 3.497 11.030 ( 3.928 2.268 -1.516) 4.782 11.145 ( 1.011 0.584 -11.017) 11.078 11.855 ( -1.200 -0.693 6.702) 6.844 11.943 ( -4.174 -2.410 -4.910) 6.880 12.310 ( 1.739 1.004 -1.856) 2.734 12.366 ( -5.106 -2.948 0.522) 5.919 12.631 ( 1.675 0.967 5.978) 6.283 12.672 ( 5.042 2.911 -3.998) 7.063 12.879 ( -6.840 -3.949 7.314) 10.764 12.902 ( 1.835 1.060 -11.588) 11.780 13.006 ( -0.302 -0.174 9.614) 9.621 13.146 ( -1.370 -0.791 -10.780) 10.896 13.921 ( 0.721 0.417 8.873) 8.912 14.031 ( -0.652 -0.377 -7.948) 7.984 14.446 ( 8.920 5.150 9.515) 14.022 14.671 ( -5.643 -3.258 -6.274) 9.046 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.000 12.878 16.037) 20.567 0.677 ( -0.000 13.566 19.443) 23.708 1.308 ( -0.000 18.296 38.501) 42.627 1.737 ( -0.000 0.892 5.057) 5.136 1.751 ( -0.000 1.178 8.219) 8.303 2.350 ( 0.000 -2.970 -2.022) 3.593 2.413 ( 0.000 0.310 -1.803) 1.830 2.446 ( 0.000 2.796 -1.799) 3.325 2.487 ( 0.000 -0.955 -0.836) 1.269 2.497 ( -0.000 -0.435 2.077) 2.122 2.536 ( -0.000 0.995 2.174) 2.391 2.920 ( -0.000 0.484 2.596) 2.641 3.030 ( 0.000 1.239 -4.068) 4.253 3.036 ( 0.000 3.510 -2.448) 4.279 3.351 ( -0.000 -6.837 13.311) 14.964 3.362 ( 0.000 -3.208 -4.164) 5.256 3.505 ( -0.000 -6.694 -0.791) 6.741 3.533 ( 0.000 1.889 -0.054) 1.890 3.584 ( 0.000 -0.299 -5.684) 5.692 3.719 ( -0.000 -1.840 1.573) 2.421 3.805 ( -0.000 3.246 2.629) 4.177 4.050 ( 0.000 -1.372 -5.504) 5.673 4.069 ( 0.000 -3.833 -7.654) 8.560 4.279 ( -0.000 -2.600 0.982) 2.780 4.411 ( 0.000 17.660 -5.632) 18.536 4.457 ( -0.000 -0.977 0.440) 1.071 4.486 ( 0.000 4.388 -14.525) 15.173 4.671 ( 0.000 12.167 -2.787) 12.483 5.457 ( -0.000 0.041 12.469) 12.469 5.750 ( 0.000 0.809 0.035) 0.809 6.277 ( 0.000 -4.326 -4.980) 6.597 6.608 ( -0.000 -17.002 0.132) 17.002 7.220 ( -0.000 -1.899 1.262) 2.281 7.314 ( -0.000 7.727 2.248) 8.047 7.969 ( 0.000 -10.361 -5.878) 11.913 8.125 ( -0.000 3.680 3.734) 5.243 8.169 ( 0.000 1.727 -0.387) 1.770 8.675 ( -0.000 -2.988 -0.438) 3.020 8.960 ( -0.000 -0.243 1.753) 1.770 9.096 ( -0.000 9.303 1.762) 9.468 9.304 ( -0.000 -4.068 1.950) 4.511 9.484 ( -0.000 6.249 4.813) 7.888 9.591 ( -0.000 -1.569 5.207) 5.439 9.744 ( -0.000 5.217 7.688) 9.291 10.436 ( 0.000 -1.216 -3.062) 3.294 10.455 ( 0.000 -0.136 -2.740) 2.743 10.508 ( -0.000 -3.134 13.526) 13.884 10.656 ( 0.000 -2.910 -3.364) 4.448 10.786 ( 0.000 8.006 -0.070) 8.006 10.911 ( -0.000 -0.848 1.956) 2.132 10.998 ( 0.000 1.778 -2.018) 2.690 11.004 ( 0.000 -0.121 -4.061) 4.063 12.004 ( -0.000 -19.431 11.671) 22.666 12.232 ( 0.000 -0.180 -0.855) 0.874 12.440 ( 0.000 -9.071 -4.221) 10.005 12.480 ( 0.000 2.935 -2.079) 3.597 12.582 ( -0.000 -4.635 0.631) 4.678 12.618 ( 0.000 6.627 0.108) 6.628 12.798 ( -0.000 -5.719 -0.250) 5.725 12.862 ( 0.000 -2.681 -5.821) 6.409 13.193 ( 0.000 12.097 -18.362) 21.989 13.515 ( -0.000 -12.293 6.793) 14.045 13.783 ( -0.000 1.253 14.715) 14.769 13.832 ( -0.000 1.150 9.166) 9.238 14.125 ( 0.000 4.078 -4.259) 5.897 14.832 ( 0.000 1.382 -3.372) 3.644 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 2.953 9.406 15.164) 18.087 1.033 ( 4.171 10.969 16.984) 20.644 1.698 ( -3.126 1.764 7.575) 8.382 1.823 ( -0.304 -0.295 6.213) 6.227 2.045 ( 10.458 16.002 25.636) 31.979 2.316 ( 0.866 -2.563 0.976) 2.876 2.371 ( -1.672 0.809 -1.340) 2.290 2.447 ( 0.467 -1.791 -3.358) 3.834 2.482 ( 4.522 0.880 -2.336) 5.166 2.546 ( 3.687 -0.475 1.731) 4.101 2.576 ( 0.644 1.191 2.056) 2.462 2.915 ( -2.271 0.072 -1.512) 2.729 2.958 ( -1.294 2.773 -5.528) 6.319 3.082 ( 1.760 -1.257 1.937) 2.903 3.246 ( -5.541 -4.459 -4.965) 8.674 3.367 ( -2.821 -4.486 -3.330) 6.259 3.398 ( -3.336 -5.638 8.129) 10.440 3.522 ( 1.877 0.427 -9.943) 10.128 3.644 ( 3.071 0.165 4.879) 5.767 3.688 ( -2.566 -5.084 1.096) 5.799 3.842 ( -5.158 0.805 -8.420) 9.907 3.897 ( 0.874 1.428 5.445) 5.696 4.029 ( 4.482 -3.663 -3.384) 6.705 4.277 ( -0.965 -0.988 -0.921) 1.660 4.374 ( -5.556 7.395 -0.086) 9.250 4.432 ( 0.807 2.821 -2.668) 3.966 4.580 ( 8.373 7.017 -8.231) 13.678 4.762 ( -1.838 7.494 6.991) 10.412 5.580 ( 4.130 1.533 3.964) 5.926 5.785 ( 2.571 0.770 2.352) 3.569 6.158 ( -2.495 -5.142 -5.475) 7.915 6.383 ( -7.674 -11.472 -7.041) 15.494 7.246 ( 4.526 -2.407 1.180) 5.260 7.444 ( 3.749 11.623 1.232) 12.275 7.785 ( -3.217 -11.825 -5.475) 13.422 8.135 ( -6.448 1.164 1.802) 6.795 8.232 ( 2.847 3.698 4.167) 6.256 8.620 ( -2.485 -4.009 -1.009) 4.824 9.012 ( 5.007 -1.479 0.876) 5.294 9.200 ( 0.557 9.034 1.909) 9.251 9.281 ( -2.334 -3.596 2.035) 4.745 9.554 ( -5.645 4.360 7.213) 10.144 9.687 ( 5.380 0.234 5.249) 7.520 9.887 ( 2.644 2.812 5.435) 6.666 10.388 ( -0.885 0.666 -3.566) 3.734 10.415 ( -1.120 0.689 -2.625) 2.936 10.609 ( 2.228 -1.803 0.864) 2.993 10.626 ( 2.662 -5.075 3.612) 6.774 10.828 ( -4.381 3.945 3.497) 6.855 10.931 ( -0.088 -1.062 2.599) 2.808 10.945 ( 1.198 2.100 -5.438) 5.951 11.032 ( 4.481 -0.241 -0.461) 4.511 11.948 ( -3.352 -9.689 6.865) 12.338 12.178 ( -9.049 -1.547 -2.182) 9.436 12.294 ( -0.640 -4.789 -2.888) 5.629 12.493 ( 3.545 -2.364 -2.525) 4.953 12.536 ( -0.036 1.692 -0.363) 1.731 12.624 ( -5.236 7.959 -0.517) 9.541 12.790 ( 4.057 -4.676 -4.775) 7.818 12.899 ( 5.613 -0.830 6.540) 8.659 13.078 ( -2.267 12.826 -15.662) 20.370 13.369 ( -12.650 -11.476 6.544) 18.290 13.901 ( 0.873 -1.288 7.099) 7.268 13.973 ( 5.372 -3.257 -1.748) 6.521 14.211 ( 5.735 9.154 6.796) 12.762 14.783 ( -2.220 -0.487 -3.800) 4.428 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 2.160 5.107 9.232) 10.769 1.292 ( -4.191 7.194 11.877) 14.504 1.680 ( -3.996 1.442 0.624) 4.293 1.796 ( -7.132 -2.175 1.895) 7.693 2.297 ( 1.973 -3.585 -2.013) 4.561 2.332 ( 0.101 -1.553 0.993) 1.846 2.458 ( 7.930 3.005 -0.769) 8.515 2.511 ( 2.958 1.333 -3.100) 4.487 2.565 ( 6.836 -1.208 -1.552) 7.113 2.619 ( 0.871 0.409 1.936) 2.162 2.684 ( 8.243 8.558 15.069) 19.190 2.871 ( 0.753 -0.892 -0.303) 1.206 2.926 ( -0.652 2.613 0.179) 2.699 3.042 ( -2.823 -1.582 -7.106) 7.808 3.086 ( -4.628 -6.252 0.771) 7.816 3.283 ( -8.526 -2.642 -2.715) 9.330 3.304 ( -4.782 -2.022 -14.349) 15.260 3.411 ( -1.449 -1.091 4.431) 4.788 3.562 ( 0.335 -1.962 -2.419) 3.133 3.639 ( -2.914 0.423 0.988) 3.106 3.913 ( 6.348 -2.900 4.276) 8.185 3.996 ( 3.660 -5.683 -0.947) 6.826 4.082 ( 0.699 6.329 12.893) 14.380 4.196 ( -5.420 -0.912 -2.125) 5.893 4.399 ( -1.874 6.414 2.646) 7.187 4.425 ( -1.710 1.682 -1.001) 2.600 4.604 ( 3.541 5.382 -10.020) 11.912 4.903 ( -2.449 3.993 14.613) 15.345 5.707 ( 8.895 4.725 -1.766) 10.225 5.886 ( 6.278 0.508 3.076) 7.009 6.008 ( -5.249 -4.965 -5.360) 8.997 6.083 ( -7.087 -8.480 -11.275) 15.788 7.323 ( 9.531 -3.438 -3.165) 10.615 7.554 ( -1.655 1.093 -4.059) 4.518 7.654 ( 2.770 1.736 1.845) 3.754 8.047 ( -11.622 -0.135 5.566) 12.887 8.355 ( 4.041 3.319 3.511) 6.299 8.524 ( -4.498 -3.950 -1.383) 6.144 9.075 ( 6.325 -2.912 -1.136) 7.056 9.213 ( -3.072 -4.269 0.416) 5.276 9.300 ( -0.238 9.393 0.035) 9.396 9.558 ( -8.484 2.163 6.148) 10.698 9.834 ( 5.783 0.463 5.369) 7.905 9.946 ( -1.918 -0.831 2.685) 3.403 10.334 ( -0.618 2.914 -6.158) 6.841 10.410 ( -0.492 0.866 2.511) 2.701 10.572 ( 4.722 -3.973 -9.958) 11.715 10.676 ( 2.534 -2.762 0.907) 3.856 10.818 ( -0.208 1.382 -5.342) 5.522 10.849 ( -2.347 0.564 -5.377) 5.894 11.053 ( 5.536 -2.065 10.195) 11.783 11.105 ( -1.021 -0.717 8.907) 8.994 11.918 ( -2.058 -4.303 2.332) 5.310 11.986 ( -8.165 -3.299 0.415) 8.816 12.294 ( 0.643 3.657 0.447) 3.740 12.431 ( -4.924 -3.632 -0.933) 6.190 12.584 ( 4.062 5.110 -2.849) 7.122 12.645 ( 1.356 1.924 -1.802) 2.964 12.761 ( 2.623 3.429 -4.447) 6.198 12.965 ( -0.437 8.818 -9.608) 13.048 13.094 ( 2.171 -2.751 9.248) 9.890 13.173 ( -10.631 -7.669 5.900) 14.375 13.919 ( 1.519 -2.473 -7.259) 7.818 13.991 ( 1.173 -0.846 6.082) 6.251 14.465 ( 8.408 4.626 6.127) 11.386 14.670 ( -6.237 -0.904 -4.151) 7.546 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -9.841 -0.828 -1.848) 10.047 1.244 ( -15.820 1.504 2.536) 16.093 1.647 ( -0.845 -2.080 -2.024) 3.022 1.753 ( -2.673 4.726 2.713) 6.070 2.244 ( 2.301 -2.984 -2.870) 4.737 2.378 ( 0.911 -1.242 2.936) 3.316 2.469 ( -3.168 -4.328 -7.630) 9.326 2.514 ( -2.020 -0.062 -6.100) 6.426 2.581 ( 2.910 -1.580 -2.391) 4.084 2.624 ( -2.327 -0.366 0.782) 2.482 2.711 ( -15.093 -8.825 -5.746) 18.404 2.843 ( 1.430 0.861 -1.485) 2.234 2.895 ( 4.481 1.969 2.471) 5.483 2.952 ( 2.984 -0.048 -3.188) 4.367 3.164 ( 1.830 1.830 2.913) 3.897 3.200 ( 0.226 0.470 -4.458) 4.488 3.231 ( 3.965 7.592 5.727) 10.304 3.464 ( 5.133 0.220 3.909) 6.456 3.582 ( 3.685 0.365 0.363) 3.721 3.637 ( -2.013 1.921 2.809) 3.954 3.936 ( -1.482 -4.724 -0.197) 4.955 3.995 ( -0.464 -2.796 -3.899) 4.820 4.042 ( 0.460 -6.298 0.813) 6.367 4.309 ( -2.674 2.691 7.379) 8.297 4.414 ( -3.411 5.242 5.980) 8.653 4.502 ( 0.989 5.423 9.080) 10.622 4.569 ( 0.808 4.568 -6.639) 8.099 5.074 ( -4.084 0.671 20.170) 20.590 5.718 ( -7.647 -6.818 -16.154) 19.129 5.859 ( 11.131 5.401 -5.341) 13.475 5.901 ( -2.895 -3.011 -3.489) 5.442 6.026 ( 9.032 0.869 0.411) 9.083 7.285 ( 2.563 -6.381 -9.344) 11.601 7.567 ( 4.114 0.576 2.896) 5.064 7.726 ( 2.190 0.259 -2.856) 3.608 7.995 ( -8.783 5.298 10.148) 14.429 8.403 ( -6.146 -3.212 -1.426) 7.079 8.472 ( 4.416 2.754 2.190) 5.647 9.104 ( 4.004 -4.839 -3.593) 7.236 9.141 ( 0.200 -3.797 -0.539) 3.840 9.354 ( -2.408 9.883 -0.933) 10.215 9.486 ( -10.486 0.412 3.224) 10.978 9.881 ( -4.733 -5.301 -0.030) 7.107 9.965 ( 0.762 0.420 6.106) 6.168 10.302 ( 1.559 1.604 -4.257) 4.809 10.392 ( 1.884 -2.833 -6.410) 7.257 10.528 ( 1.178 0.202 -1.794) 2.156 10.636 ( -1.434 3.624 -10.323) 11.034 10.706 ( 2.984 -4.362 -5.021) 7.290 10.861 ( -0.059 4.935 0.874) 5.012 11.159 ( -3.304 -3.110 7.705) 8.942 11.234 ( 3.327 -5.164 11.996) 13.477 11.816 ( -4.777 -1.649 -2.842) 5.798 11.982 ( 0.855 0.020 4.991) 5.064 12.301 ( -1.213 -1.044 -2.831) 3.252 12.392 ( 0.056 5.123 2.814) 5.845 12.579 ( -1.024 2.988 -5.873) 6.669 12.675 ( 4.746 0.721 -1.783) 5.121 12.815 ( 0.256 5.659 -1.090) 5.768 12.902 ( -2.101 -1.643 -7.303) 7.775 13.031 ( -1.445 -2.239 6.700) 7.211 13.286 ( 1.146 1.498 12.227) 12.372 13.821 ( -0.458 -1.300 -7.940) 8.059 14.065 ( 2.283 -3.555 4.486) 6.162 14.447 ( -8.516 -1.793 -7.832) 11.708 14.689 ( 4.438 3.316 5.190) 7.591 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -18.248 -1.624 -3.955) 18.742 0.987 ( -20.214 -0.876 -2.150) 20.347 1.615 ( 1.573 -1.798 -1.845) 3.019 1.724 ( -6.587 -1.428 -5.946) 8.988 1.945 ( -30.873 -4.367 -9.865) 32.704 2.267 ( 4.002 -0.171 0.199) 4.011 2.394 ( 0.558 -0.558 0.972) 1.252 2.478 ( 0.270 0.214 -0.585) 0.679 2.534 ( -2.666 -2.467 -3.905) 5.333 2.577 ( -1.348 -1.534 1.199) 2.368 2.596 ( -2.776 -0.456 -0.147) 2.817 2.892 ( 1.147 -0.282 -0.427) 1.256 2.980 ( 6.182 1.120 -0.747) 6.326 3.026 ( 4.602 3.097 0.951) 5.628 3.110 ( 0.595 -1.277 -4.367) 4.589 3.294 ( 6.739 1.604 4.321) 8.164 3.335 ( 0.654 2.403 1.254) 2.789 3.596 ( 3.933 -0.569 -1.131) 4.132 3.660 ( 3.840 0.027 1.883) 4.277 3.673 ( 0.322 1.284 2.523) 2.849 3.801 ( -8.192 -0.971 -3.675) 9.031 3.953 ( 4.369 1.024 2.957) 5.374 4.096 ( 7.930 -5.492 -0.734) 9.674 4.281 ( -4.490 -1.501 0.458) 4.757 4.428 ( -5.507 4.354 1.313) 7.142 4.552 ( 0.337 3.809 -3.336) 5.074 4.757 ( -2.088 3.875 23.876) 24.279 5.259 ( -5.942 -0.665 25.750) 26.435 5.371 ( -4.595 -4.990 -20.838) 21.914 5.809 ( -2.648 -1.494 -1.041) 3.214 5.978 ( 12.945 4.506 -14.598) 20.024 6.157 ( 8.984 0.660 -0.478) 9.021 7.184 ( 1.525 -3.865 -4.544) 6.157 7.540 ( -8.815 1.229 -2.413) 9.222 7.800 ( 11.339 -4.202 3.117) 12.487 8.073 ( -1.955 7.124 4.672) 8.741 8.272 ( -7.185 -2.075 -1.114) 7.561 8.572 ( 4.336 2.062 1.026) 4.910 9.033 ( -1.201 -4.796 -1.985) 5.328 9.161 ( 5.971 -1.943 -2.159) 6.640 9.357 ( -11.232 1.191 2.046) 11.478 9.380 ( -3.397 6.725 -0.607) 7.559 9.741 ( -4.765 -7.049 -1.975) 8.735 9.938 ( -9.795 -0.634 0.114) 9.817 10.317 ( 7.559 -0.918 -2.587) 8.042 10.377 ( 0.976 0.025 -2.884) 3.045 10.451 ( -0.928 2.977 -4.536) 5.505 10.638 ( 2.186 1.530 0.894) 2.814 10.688 ( 5.172 -3.040 -3.823) 7.114 10.907 ( -3.734 6.393 2.320) 7.758 11.137 ( -3.223 -2.869 2.097) 4.797 11.260 ( -6.388 -6.224 4.528) 10.002 11.698 ( -4.040 -1.770 -5.384) 6.961 12.110 ( 6.185 5.473 4.205) 9.268 12.279 ( 5.878 -4.849 -1.818) 7.834 12.481 ( 0.776 5.418 2.594) 6.057 12.548 ( -0.363 3.865 -2.580) 4.662 12.650 ( -4.852 -4.239 -0.475) 6.460 12.817 ( 0.569 -1.239 -0.386) 1.417 12.835 ( 2.668 3.355 -3.479) 5.520 13.153 ( 7.395 -0.429 4.355) 8.593 13.443 ( -1.183 4.777 11.166) 12.202 13.717 ( -1.448 -0.614 -6.188) 6.385 14.022 ( -4.503 -9.516 -5.458) 11.859 14.250 ( -7.784 2.586 -1.244) 8.297 14.808 ( 3.735 1.320 2.286) 4.574 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -20.357 -0.000 0.000) 20.357 0.660 ( -23.097 -0.000 0.000) 23.097 1.212 ( -39.756 -0.000 0.000) 39.756 1.625 ( 2.240 0.000 -0.000) 2.240 1.718 ( -5.094 -0.000 0.000) 5.094 2.333 ( 4.669 0.000 -0.000) 4.669 2.420 ( 1.198 0.000 -0.000) 1.198 2.468 ( -0.579 -0.000 0.000) 0.579 2.484 ( 0.054 0.000 -0.000) 0.054 2.538 ( -3.736 -0.000 0.000) 3.736 2.545 ( -3.752 -0.000 0.000) 3.752 2.882 ( -0.883 -0.000 0.000) 0.883 3.021 ( 0.570 0.000 -0.000) 0.570 3.071 ( 0.227 0.000 -0.000) 0.227 3.149 ( 5.505 0.000 -0.000) 5.505 3.377 ( 4.552 0.000 -0.000) 4.552 3.440 ( 5.919 0.000 -0.000) 5.919 3.576 ( -1.882 -0.000 0.000) 1.882 3.644 ( -3.198 -0.000 0.000) 3.198 3.707 ( 1.164 0.000 -0.000) 1.164 3.734 ( 0.948 0.000 -0.000) 0.948 4.123 ( 8.112 0.000 -0.000) 8.112 4.147 ( 6.973 0.000 -0.000) 6.973 4.198 ( -5.049 -0.000 0.000) 5.049 4.395 ( -4.210 -0.000 0.000) 4.210 4.531 ( -2.114 -0.000 0.000) 2.114 4.934 ( -6.676 -0.000 0.000) 6.676 5.121 ( 1.085 0.000 -0.000) 1.085 5.427 ( -2.170 -0.000 0.000) 2.170 5.770 ( -1.600 -0.000 0.000) 1.600 5.984 ( 7.571 0.000 -0.000) 7.571 6.274 ( 7.001 0.000 -0.000) 7.001 7.173 ( 2.469 0.000 -0.000) 2.469 7.389 ( -10.106 -0.000 0.000) 10.106 7.962 ( 10.324 0.000 -0.000) 10.324 8.128 ( 1.097 0.000 -0.000) 1.097 8.155 ( -6.313 -0.000 0.000) 6.313 8.644 ( 3.688 0.000 -0.000) 3.688 8.975 ( -1.917 -0.000 0.000) 1.917 9.223 ( -9.547 -0.000 0.000) 9.547 9.228 ( 6.580 0.000 -0.000) 6.580 9.375 ( -1.605 -0.000 0.000) 1.605 9.634 ( -4.041 -0.000 0.000) 4.041 9.768 ( -11.682 -0.000 0.000) 11.682 10.335 ( -0.066 -0.000 0.000) 0.066 10.411 ( 5.846 0.000 -0.000) 5.846 10.471 ( 1.533 0.000 -0.000) 1.533 10.684 ( 2.653 0.000 -0.000) 2.653 10.719 ( 4.512 0.000 -0.000) 4.512 10.876 ( -6.410 -0.000 0.000) 6.410 11.094 ( -3.440 -0.000 0.000) 3.440 11.130 ( -8.656 -0.000 0.000) 8.656 11.578 ( -4.224 -0.000 0.000) 4.224 12.233 ( 2.709 0.000 -0.000) 2.709 12.378 ( 11.865 0.000 -0.000) 11.865 12.539 ( 1.107 0.000 -0.000) 1.107 12.544 ( -2.542 -0.000 0.000) 2.542 12.560 ( -1.863 -0.000 0.000) 1.863 12.835 ( 2.803 0.000 -0.000) 2.803 12.889 ( 5.372 0.000 -0.000) 5.372 13.282 ( 7.026 0.000 -0.000) 7.026 13.556 ( -0.430 -0.000 0.000) 0.430 13.647 ( -2.249 -0.000 0.000) 2.249 13.744 ( -15.208 -0.000 0.000) 15.208 14.204 ( -2.481 -0.000 0.000) 2.481 14.871 ( 2.668 0.000 -0.000) 2.668 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -0.000 6.841 12.497) 14.247 1.290 ( -0.000 10.867 16.891) 20.084 1.869 ( -0.000 1.057 3.977) 4.115 1.879 ( -0.000 0.436 10.630) 10.639 2.223 ( 0.000 1.556 -0.702) 1.707 2.339 ( 0.000 -3.494 -1.743) 3.905 2.353 ( 0.000 -1.554 -7.733) 7.887 2.410 ( -0.000 3.152 2.210) 3.850 2.483 ( -0.000 10.096 17.235) 19.974 2.510 ( 0.000 -1.094 -1.973) 2.256 2.608 ( -0.000 1.229 2.886) 3.137 2.859 ( 0.000 -5.989 -9.388) 11.136 2.923 ( 0.000 3.041 -3.324) 4.505 3.116 ( -0.000 0.894 5.063) 5.142 3.206 ( 0.000 -3.773 -5.363) 6.557 3.281 ( 0.000 -2.591 -7.426) 7.865 3.395 ( -0.000 -4.253 0.684) 4.308 3.453 ( 0.000 1.745 -4.319) 4.659 3.647 ( -0.000 -9.342 -1.293) 9.431 3.685 ( -0.000 -4.484 1.452) 4.713 3.814 ( 0.000 2.124 -0.391) 2.160 3.939 ( -0.000 -1.456 0.923) 1.724 4.064 ( -0.000 5.947 15.239) 16.359 4.254 ( 0.000 -0.971 -1.593) 1.866 4.429 ( 0.000 1.556 -0.865) 1.780 4.502 ( -0.000 1.699 4.429) 4.744 4.505 ( 0.000 10.683 -5.770) 12.142 4.941 ( -0.000 9.762 8.639) 13.036 5.563 ( 0.000 2.338 -2.542) 3.454 5.792 ( -0.000 -1.198 2.486) 2.760 6.065 ( 0.000 -5.374 -5.545) 7.722 6.214 ( 0.000 -11.050 -14.470) 18.206 7.182 ( 0.000 -1.524 -3.672) 3.975 7.532 ( 0.000 12.328 1.127) 12.380 7.665 ( -0.000 -12.084 -1.842) 12.223 8.234 ( -0.000 0.787 5.120) 5.180 8.286 ( -0.000 3.176 4.236) 5.295 8.587 ( 0.000 -4.824 -1.198) 4.971 8.972 ( 0.000 0.147 -1.453) 1.460 9.293 ( -0.000 -4.194 1.002) 4.313 9.300 ( -0.000 7.667 3.885) 8.595 9.684 ( 0.000 7.367 1.001) 7.435 9.730 ( -0.000 -2.859 9.757) 10.167 9.967 ( -0.000 1.893 7.991) 8.212 10.380 ( 0.000 5.382 -3.885) 6.638 10.398 ( 0.000 2.993 -4.301) 5.240 10.478 ( 0.000 -7.006 -7.852) 10.523 10.635 ( -0.000 -3.706 1.767) 4.105 10.805 ( 0.000 -5.114 -4.367) 6.725 10.914 ( 0.000 0.270 -2.528) 2.542 10.943 ( -0.000 -0.382 1.088) 1.154 11.113 ( -0.000 0.631 13.710) 13.725 11.943 ( -0.000 -6.820 2.400) 7.230 12.230 ( 0.000 -5.370 -2.467) 5.910 12.287 ( -0.000 1.702 2.456) 2.989 12.333 ( 0.000 -3.375 -5.156) 6.162 12.555 ( 0.000 8.021 -1.507) 8.161 12.702 ( 0.000 6.806 -3.477) 7.643 12.827 ( -0.000 -1.003 2.939) 3.105 12.885 ( -0.000 -0.522 10.823) 10.835 12.997 ( 0.000 11.122 -17.021) 20.333 13.433 ( -0.000 -14.835 4.824) 15.600 13.848 ( 0.000 -2.759 -2.594) 3.787 13.987 ( -0.000 0.315 4.076) 4.088 14.302 ( -0.000 7.059 5.754) 9.107 14.765 ( 0.000 -0.027 -2.360) 2.360 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -0.121 3.510 7.089) 7.911 1.552 ( -0.736 8.241 13.462) 15.801 1.811 ( -11.221 1.261 1.008) 11.337 1.923 ( -8.187 -0.518 3.784) 9.034 2.191 ( 1.214 -5.554 -4.219) 7.080 2.283 ( 5.386 -3.116 -2.753) 6.804 2.354 ( 8.413 2.809 -1.235) 8.955 2.446 ( 0.315 -2.596 -5.887) 6.442 2.451 ( 1.828 0.481 -0.996) 2.137 2.652 ( -0.150 1.591 2.490) 2.959 2.699 ( 3.156 -4.952 -5.370) 7.957 2.880 ( 6.468 7.388 11.324) 14.988 2.913 ( 2.794 4.049 -1.278) 5.083 3.054 ( -7.428 -1.304 -3.184) 8.186 3.146 ( -4.909 -2.239 2.019) 5.761 3.214 ( -0.432 -2.297 -3.320) 4.060 3.329 ( -4.043 -1.693 -4.556) 6.322 3.436 ( -0.432 0.867 -0.961) 1.365 3.504 ( -0.457 -4.338 -3.401) 5.531 3.684 ( -0.104 0.219 2.167) 2.181 3.846 ( 3.042 -2.778 1.124) 4.270 3.936 ( 0.020 -4.321 0.830) 4.400 4.221 ( -3.865 0.409 -0.339) 3.901 4.349 ( -0.488 6.276 18.597) 19.634 4.431 ( 0.934 1.554 2.939) 3.453 4.509 ( -1.645 7.081 -0.962) 7.333 4.566 ( -0.147 2.509 1.162) 2.769 5.116 ( 0.417 7.067 10.952) 13.041 5.590 ( 5.940 4.429 -5.225) 9.067 5.825 ( 3.918 -2.278 0.921) 4.625 5.909 ( -4.156 -8.995 -18.212) 20.733 5.964 ( -0.878 -4.759 -4.223) 6.423 7.139 ( 4.208 -2.697 -6.394) 8.116 7.559 ( -2.026 -6.603 1.806) 7.139 7.651 ( 2.358 8.646 -1.313) 9.057 8.261 ( -6.694 0.607 8.101) 10.526 8.375 ( 2.479 2.370 3.678) 5.029 8.522 ( -2.062 -3.953 -1.175) 4.611 8.965 ( 3.113 -0.277 -3.990) 5.069 9.226 ( -3.407 -4.987 -0.689) 6.079 9.405 ( -0.757 7.684 4.050) 8.719 9.718 ( -4.504 4.177 0.569) 6.169 9.830 ( 4.434 -1.507 7.280) 8.656 10.038 ( -5.177 -0.908 5.773) 7.807 10.284 ( 2.227 -2.394 -9.695) 10.231 10.373 ( -1.818 -0.510 -4.312) 4.707 10.452 ( 3.411 6.108 -0.303) 7.003 10.604 ( 0.844 -2.738 -3.419) 4.461 10.754 ( -1.092 -0.653 -5.177) 5.331 10.831 ( -0.794 -2.868 -1.051) 3.156 11.010 ( 7.326 -4.863 3.814) 9.585 11.251 ( -1.183 -0.983 11.455) 11.558 11.924 ( 0.172 -2.898 1.359) 3.206 12.067 ( -8.702 -3.811 -0.645) 9.522 12.331 ( 6.652 -2.912 0.182) 7.264 12.388 ( -1.150 5.669 2.978) 6.506 12.595 ( -1.224 8.965 -3.833) 9.827 12.727 ( -6.906 -1.641 1.593) 7.275 12.746 ( -0.706 7.691 -0.853) 7.770 12.891 ( 0.131 5.850 -12.045) 13.391 13.116 ( 8.919 0.627 9.164) 12.803 13.289 ( -8.039 -12.036 2.918) 14.765 13.811 ( 1.322 -1.695 -4.282) 4.791 14.026 ( 0.135 -0.358 3.160) 3.183 14.427 ( 5.082 1.965 0.990) 5.538 14.729 ( -3.602 1.466 0.363) 3.906 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -6.854 0.434 0.662) 6.899 1.553 ( -17.832 1.166 2.665) 18.068 1.655 ( -7.437 -0.827 -1.875) 7.714 1.890 ( -5.993 5.055 4.068) 8.833 2.149 ( 3.727 -3.124 -0.943) 4.954 2.335 ( 4.188 -5.134 -7.655) 10.124 2.367 ( 6.896 -2.116 3.222) 7.900 2.468 ( 1.763 -0.089 -0.686) 1.894 2.480 ( 3.782 1.652 -2.832) 5.005 2.663 ( -0.992 1.025 0.803) 1.636 2.730 ( 8.165 -0.185 -2.399) 8.512 2.850 ( -12.091 -3.908 -0.586) 12.720 2.903 ( -6.611 -0.573 -3.836) 7.664 2.938 ( -4.761 -0.576 -0.825) 4.866 3.163 ( 1.415 0.048 -1.505) 2.066 3.217 ( -1.560 1.407 4.234) 4.727 3.283 ( 5.752 5.636 3.458) 8.764 3.421 ( 1.221 -0.967 -1.475) 2.145 3.521 ( 5.118 -0.456 0.148) 5.141 3.725 ( -1.506 3.427 3.642) 5.223 3.880 ( 4.248 -3.584 -2.023) 5.915 3.892 ( 1.401 -4.607 -0.140) 4.817 4.106 ( -10.616 -1.612 -0.489) 10.749 4.373 ( -1.448 0.262 -0.810) 1.680 4.530 ( -0.840 4.456 -2.988) 5.430 4.553 ( -2.151 2.903 2.909) 4.639 4.760 ( 1.969 6.787 23.645) 24.679 5.326 ( 1.374 2.507 16.779) 17.021 5.537 ( -6.178 -7.781 -20.782) 23.034 5.651 ( 9.179 3.826 -10.977) 14.812 5.881 ( -1.725 -2.343 -2.006) 3.534 5.903 ( 7.731 -1.193 -0.062) 7.822 7.109 ( 4.267 -3.052 -5.112) 7.325 7.549 ( 2.526 -3.030 3.248) 5.110 7.693 ( -0.510 4.146 -3.406) 5.390 8.251 ( -8.320 1.770 6.873) 10.936 8.442 ( -4.152 -2.073 -0.727) 4.698 8.467 ( 2.782 1.984 2.393) 4.172 8.964 ( 4.555 -1.516 -4.111) 6.320 9.133 ( -3.063 -3.524 -0.524) 4.699 9.481 ( -3.177 7.118 2.945) 8.332 9.659 ( -8.581 2.666 1.507) 9.111 9.893 ( -6.474 -8.000 -4.750) 11.335 9.983 ( 7.894 -0.744 5.100) 9.428 10.266 ( -5.911 -0.712 -2.958) 6.648 10.308 ( 2.607 2.536 2.376) 4.344 10.527 ( 2.432 0.031 -9.593) 9.896 10.538 ( -0.548 2.019 -2.178) 3.020 10.627 ( -1.308 -1.596 -1.514) 2.560 10.905 ( 4.238 5.749 2.933) 7.721 11.095 ( 6.826 -10.114 1.176) 12.259 11.328 ( -1.018 -0.371 6.661) 6.749 11.893 ( -7.320 -0.300 1.159) 7.418 11.984 ( 2.193 -2.397 1.080) 3.424 12.328 ( -5.971 -1.361 -1.256) 6.252 12.454 ( 0.908 3.275 4.109) 5.333 12.580 ( -1.953 4.036 -4.142) 6.104 12.663 ( -1.755 7.909 -1.109) 8.177 12.800 ( -0.388 -3.187 -2.701) 4.195 12.858 ( 4.692 4.257 -1.410) 6.490 13.100 ( -7.529 -6.928 1.770) 10.384 13.351 ( 7.592 1.586 6.715) 10.259 13.756 ( -0.927 -0.609 -3.613) 3.779 14.048 ( 0.156 -2.419 1.440) 2.820 14.445 ( -1.292 -0.474 -3.469) 3.732 14.730 ( -0.604 2.084 2.648) 3.424 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -15.667 -0.000 0.000) 15.667 1.285 ( -21.267 -0.000 0.000) 21.267 1.584 ( -0.753 -0.000 0.000) 0.753 1.807 ( -9.381 -0.000 0.000) 9.381 2.187 ( 1.367 0.000 -0.000) 1.367 2.313 ( -21.295 -0.000 0.000) 21.295 2.354 ( 4.828 0.000 -0.000) 4.828 2.475 ( 0.644 0.000 -0.000) 0.644 2.523 ( 8.116 0.000 -0.000) 8.116 2.560 ( -7.945 -0.000 0.000) 7.945 2.649 ( -4.880 -0.000 0.000) 4.880 2.866 ( 1.082 0.000 -0.000) 1.082 2.882 ( 8.802 0.000 -0.000) 8.802 2.953 ( 5.063 0.000 -0.000) 5.063 3.134 ( -5.353 -0.000 0.000) 5.353 3.223 ( 5.318 0.000 -0.000) 5.318 3.367 ( -1.597 -0.000 0.000) 1.597 3.517 ( 8.850 0.000 -0.000) 8.850 3.594 ( 5.145 0.000 -0.000) 5.145 3.739 ( -3.437 -0.000 0.000) 3.437 3.860 ( -0.704 -0.000 0.000) 0.704 3.948 ( 6.176 0.000 -0.000) 6.176 3.952 ( -5.165 -0.000 0.000) 5.165 4.338 ( -3.393 -0.000 0.000) 3.393 4.500 ( -2.825 -0.000 0.000) 2.825 4.564 ( -0.864 -0.000 0.000) 0.864 5.056 ( 3.698 0.000 -0.000) 3.698 5.182 ( -9.963 -0.000 0.000) 9.963 5.490 ( -1.955 -0.000 0.000) 1.955 5.701 ( 12.117 0.000 -0.000) 12.117 5.830 ( -2.334 -0.000 0.000) 2.334 6.025 ( 9.660 0.000 -0.000) 9.660 7.111 ( 2.550 0.000 -0.000) 2.550 7.638 ( -5.500 -0.000 0.000) 5.500 7.646 ( 9.114 0.000 -0.000) 9.114 8.196 ( -6.507 -0.000 0.000) 6.507 8.355 ( -6.358 -0.000 0.000) 6.358 8.534 ( 3.521 0.000 -0.000) 3.521 8.988 ( 3.064 0.000 -0.000) 3.064 9.092 ( 0.383 0.000 -0.000) 0.383 9.471 ( -4.880 -0.000 0.000) 4.880 9.548 ( -11.804 -0.000 0.000) 11.804 9.740 ( -3.584 -0.000 0.000) 3.584 10.100 ( -11.324 -0.000 0.000) 11.324 10.157 ( 10.747 0.000 -0.000) 10.747 10.391 ( -3.058 -0.000 0.000) 3.058 10.413 ( 2.597 0.000 -0.000) 2.597 10.575 ( 4.932 0.000 -0.000) 4.932 10.634 ( 0.885 0.000 -0.000) 0.885 11.019 ( -2.424 -0.000 0.000) 2.424 11.087 ( 5.052 0.000 -0.000) 5.052 11.342 ( -3.266 -0.000 0.000) 3.266 11.774 ( -9.206 -0.000 0.000) 9.206 12.068 ( 8.273 0.000 -0.000) 8.273 12.213 ( -4.859 -0.000 0.000) 4.859 12.518 ( 1.245 0.000 -0.000) 1.245 12.551 ( -0.600 -0.000 0.000) 0.600 12.686 ( -3.241 -0.000 0.000) 3.241 12.757 ( 3.027 0.000 -0.000) 3.027 12.880 ( -4.299 -0.000 0.000) 4.299 13.067 ( 5.623 0.000 -0.000) 5.623 13.498 ( 5.289 0.000 -0.000) 5.289 13.709 ( -2.012 -0.000 0.000) 2.012 14.015 ( -3.469 -0.000 0.000) 3.469 14.356 ( -7.092 -0.000 0.000) 7.092 14.776 ( 3.090 0.000 -0.000) 3.090 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -0.000 1.414 2.896) 3.223 1.721 ( -0.000 3.478 6.222) 7.129 1.965 ( -0.000 3.873 5.721) 6.909 2.066 ( -0.000 -1.048 1.266) 1.643 2.119 ( 0.000 -1.966 -6.030) 6.342 2.142 ( -0.000 -2.572 2.570) 3.635 2.272 ( 0.000 2.872 0.348) 2.893 2.324 ( 0.000 -5.515 -10.047) 11.461 2.442 ( 0.000 0.201 -1.039) 1.059 2.559 ( 0.000 -3.473 -4.523) 5.702 2.697 ( -0.000 0.942 2.288) 2.474 2.913 ( 0.000 2.450 -0.553) 2.512 3.000 ( -0.000 4.561 8.063) 9.264 3.082 ( 0.000 0.271 -1.573) 1.596 3.149 ( 0.000 -3.479 -1.911) 3.970 3.208 ( 0.000 -2.281 -0.895) 2.450 3.304 ( 0.000 1.390 0.167) 1.400 3.428 ( 0.000 -3.828 -3.549) 5.220 3.444 ( 0.000 1.731 -0.594) 1.830 3.720 ( -0.000 3.336 2.647) 4.259 3.814 ( -0.000 -1.867 -0.065) 1.869 3.894 ( -0.000 -6.322 -1.029) 6.405 4.290 ( -0.000 3.364 3.022) 4.522 4.402 ( 0.000 -0.487 -2.329) 2.379 4.534 ( 0.000 3.731 -1.214) 3.923 4.607 ( -0.000 -0.593 2.567) 2.635 4.705 ( -0.000 7.645 23.251) 24.476 5.239 ( -0.000 5.248 4.500) 6.913 5.534 ( 0.000 3.339 -3.066) 4.533 5.641 ( 0.000 -8.335 -19.712) 21.402 5.782 ( -0.000 -2.495 0.312) 2.514 5.904 ( 0.000 -2.612 -2.219) 3.427 7.029 ( 0.000 -1.791 -4.343) 4.698 7.539 ( -0.000 -4.676 1.436) 4.891 7.692 ( 0.000 6.337 -1.013) 6.417 8.388 ( -0.000 0.989 1.628) 1.905 8.423 ( -0.000 0.432 8.478) 8.489 8.499 ( 0.000 -2.362 -0.724) 2.470 8.892 ( 0.000 0.703 -5.275) 5.322 9.200 ( 0.000 -3.829 -1.342) 4.058 9.525 ( -0.000 6.106 5.804) 8.425 9.781 ( 0.000 2.729 -0.773) 2.836 9.839 ( -0.000 -0.538 3.182) 3.227 10.043 ( 0.000 -9.029 -10.844) 14.111 10.215 ( -0.000 1.410 10.718) 10.810 10.418 ( 0.000 7.355 -5.446) 9.151 10.447 ( -0.000 2.035 1.252) 2.389 10.555 ( 0.000 2.683 -3.118) 4.113 10.746 ( 0.000 -11.302 -2.450) 11.564 10.746 ( 0.000 -0.698 0.335) 0.774 10.933 ( 0.000 -1.371 -0.253) 1.394 11.350 ( -0.000 -1.104 5.933) 6.034 11.912 ( -0.000 -0.925 0.359) 0.992 12.132 ( 0.000 -2.073 -1.093) 2.344 12.243 ( -0.000 -2.318 4.016) 4.637 12.511 ( -0.000 6.743 4.629) 8.179 12.645 ( 0.000 8.274 -3.912) 9.153 12.720 ( 0.000 1.697 -0.832) 1.890 12.789 ( 0.000 2.829 -9.651) 10.057 12.882 ( -0.000 -1.888 2.742) 3.329 13.116 ( -0.000 2.100 5.577) 5.959 13.264 ( -0.000 -9.500 0.019) 9.500 13.764 ( 0.000 -0.595 -1.626) 1.732 14.053 ( -0.000 0.286 1.425) 1.453 14.400 ( 0.000 0.170 -0.763) 0.782 14.779 ( -0.000 1.430 1.274) 1.915 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -2.092 -0.000 0.000) 2.092 1.709 ( -6.934 -0.000 0.000) 6.934 1.868 ( -17.557 -0.000 0.000) 17.557 2.053 ( -2.744 -0.000 0.000) 2.744 2.130 ( -3.580 -0.000 0.000) 3.580 2.131 ( 5.381 0.000 -0.000) 5.381 2.254 ( 8.818 0.000 -0.000) 8.818 2.415 ( 8.478 0.000 -0.000) 8.478 2.444 ( 1.826 0.000 -0.000) 1.826 2.557 ( 6.767 0.000 -0.000) 6.767 2.707 ( -0.989 -0.000 0.000) 0.989 2.908 ( -1.950 -0.000 0.000) 1.950 3.009 ( -7.077 -0.000 0.000) 7.077 3.055 ( -9.534 -0.000 0.000) 9.534 3.128 ( 1.461 0.000 -0.000) 1.461 3.188 ( 7.572 0.000 -0.000) 7.572 3.312 ( -3.590 -0.000 0.000) 3.590 3.427 ( -2.491 -0.000 0.000) 2.491 3.433 ( 6.246 0.000 -0.000) 6.246 3.783 ( 2.090 0.000 -0.000) 2.090 3.811 ( 0.371 0.000 -0.000) 0.371 3.842 ( 0.225 0.000 -0.000) 0.225 4.260 ( -9.969 -0.000 0.000) 9.969 4.372 ( 0.086 0.000 -0.000) 0.086 4.543 ( -0.208 -0.000 0.000) 0.208 4.605 ( -1.604 -0.000 0.000) 1.604 4.940 ( 3.360 0.000 -0.000) 3.360 5.361 ( 9.576 0.000 -0.000) 9.576 5.414 ( -5.042 -0.000 0.000) 5.042 5.527 ( -0.642 -0.000 0.000) 0.642 5.806 ( 4.661 0.000 -0.000) 4.661 5.876 ( -0.693 -0.000 0.000) 0.693 7.017 ( 2.815 0.000 -0.000) 2.815 7.530 ( 0.459 0.000 -0.000) 0.459 7.708 ( -0.669 -0.000 0.000) 0.669 8.380 ( -3.593 -0.000 0.000) 3.593 8.472 ( -1.921 -0.000 0.000) 1.921 8.476 ( 0.007 0.000 -0.000) 0.007 8.878 ( 2.708 0.000 -0.000) 2.708 9.155 ( -2.575 -0.000 0.000) 2.575 9.584 ( -2.516 -0.000 0.000) 2.516 9.795 ( 1.552 0.000 -0.000) 1.552 9.828 ( -6.488 -0.000 0.000) 6.488 9.924 ( 2.506 0.000 -0.000) 2.506 10.330 ( 2.347 0.000 -0.000) 2.347 10.393 ( -8.490 -0.000 0.000) 8.490 10.406 ( 2.477 0.000 -0.000) 2.477 10.551 ( -3.403 -0.000 0.000) 3.403 10.632 ( -1.013 -0.000 0.000) 1.013 10.844 ( 10.050 0.000 -0.000) 10.050 10.963 ( 4.502 0.000 -0.000) 4.502 11.374 ( -0.571 -0.000 0.000) 0.571 11.927 ( 2.299 0.000 -0.000) 2.299 12.032 ( -8.851 -0.000 0.000) 8.851 12.324 ( 4.963 0.000 -0.000) 4.963 12.540 ( -4.915 -0.000 0.000) 4.915 12.612 ( -3.690 -0.000 0.000) 3.690 12.734 ( -0.700 -0.000 0.000) 0.700 12.783 ( 6.311 0.000 -0.000) 6.311 12.802 ( -7.556 -0.000 0.000) 7.556 13.177 ( -6.017 -0.000 0.000) 6.017 13.259 ( 10.558 0.000 -0.000) 10.558 13.748 ( -0.660 -0.000 0.000) 0.660 14.056 ( -0.737 -0.000 0.000) 0.737 14.413 ( 2.156 0.000 -0.000) 2.156 14.777 ( -2.062 -0.000 0.000) 2.062 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -0.000 0.000 24.064) 24.064 0.794 ( -0.000 0.000 24.064) 24.064 1.620 ( -0.000 0.000 38.104) 38.104 1.816 ( -0.000 0.000 7.460) 7.460 1.816 ( -0.000 0.000 7.460) 7.460 2.376 ( 0.000 -0.000 -1.517) 1.517 2.382 ( 0.000 0.000 -1.735) 1.735 2.382 ( 0.000 0.000 -1.735) 1.735 2.512 ( -0.000 0.000 1.440) 1.440 2.512 ( -0.000 0.000 1.440) 1.440 2.546 ( -0.000 0.000 0.634) 0.634 2.932 ( 0.000 -0.000 -7.061) 7.061 2.932 ( 0.000 0.000 -7.061) 7.061 2.994 ( -0.000 0.000 6.553) 6.553 3.352 ( 0.000 -0.000 -2.331) 2.331 3.462 ( 0.000 -0.000 -17.961) 17.961 3.544 ( 0.000 0.000 -0.937) 0.937 3.544 ( 0.000 0.000 -0.937) 0.937 3.587 ( -0.000 0.000 19.527) 19.527 3.762 ( -0.000 -0.000 1.779) 1.779 3.762 ( -0.000 0.000 1.779) 1.779 4.031 ( 0.000 -0.000 -6.189) 6.189 4.031 ( 0.000 -0.000 -6.189) 6.189 4.255 ( -0.000 0.000 1.481) 1.481 4.255 ( -0.000 -0.000 1.481) 1.481 4.349 ( 0.000 -0.000 -2.123) 2.123 4.567 ( -0.000 0.000 4.011) 4.011 4.567 ( -0.000 0.000 4.011) 4.011 5.538 ( -0.000 0.000 2.036) 2.036 5.757 ( -0.000 0.000 3.022) 3.022 6.241 ( 0.000 -0.000 -7.108) 7.108 6.629 ( 0.000 -0.000 -15.841) 15.841 7.253 ( -0.000 0.000 0.534) 0.534 7.253 ( -0.000 0.000 0.534) 0.534 8.068 ( 0.000 0.000 -3.202) 3.202 8.068 ( 0.000 0.000 -3.202) 3.202 8.156 ( -0.000 0.000 6.487) 6.487 8.700 ( 0.000 -0.000 -0.001) 0.001 9.031 ( -0.000 0.000 4.419) 4.419 9.031 ( -0.000 0.000 4.419) 4.419 9.410 ( -0.000 0.000 2.995) 2.995 9.410 ( -0.000 0.000 2.995) 2.995 9.761 ( -0.000 -0.000 9.683) 9.683 9.761 ( -0.000 0.000 9.683) 9.683 10.397 ( 0.000 -0.000 -5.814) 5.814 10.397 ( 0.000 -0.000 -5.814) 5.814 10.653 ( 0.000 -0.000 -4.349) 4.349 10.653 ( 0.000 -0.000 -4.349) 4.349 10.764 ( -0.000 0.000 22.302) 22.302 10.926 ( -0.000 0.000 0.836) 0.836 10.974 ( 0.000 -0.000 -1.549) 1.549 10.974 ( 0.000 -0.000 -1.549) 1.549 12.212 ( 0.000 -0.000 -1.709) 1.709 12.212 ( 0.000 -0.000 -1.709) 1.709 12.426 ( 0.000 -0.000 -2.735) 2.735 12.449 ( 0.000 -0.000 -6.387) 6.387 12.578 ( 0.000 0.000 -4.943) 4.943 12.578 ( 0.000 0.000 -4.943) 4.943 12.859 ( 0.000 -0.000 -20.306) 20.306 12.860 ( -0.000 -0.000 3.930) 3.930 12.860 ( -0.000 0.000 3.930) 3.930 13.836 ( -0.000 0.000 11.128) 11.128 13.836 ( -0.000 -0.000 11.128) 11.128 13.914 ( -0.000 0.000 6.731) 6.731 14.012 ( 0.000 -0.000 -7.887) 7.887 14.773 ( 0.000 -0.000 -3.374) 3.374 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 1.145 0.661 22.466) 22.505 1.132 ( 4.747 2.741 20.357) 21.082 1.790 ( -6.447 -3.722 7.072) 10.268 1.923 ( -0.999 -0.577 7.770) 7.855 2.127 ( 11.085 6.400 19.640) 23.443 2.320 ( -0.600 -0.346 -2.803) 2.887 2.379 ( 1.102 0.636 5.617) 5.760 2.429 ( 3.915 2.260 -2.081) 4.976 2.474 ( -3.902 -2.253 -0.904) 4.595 2.560 ( 2.066 1.193 -1.256) 2.696 2.560 ( 2.707 1.563 1.261) 3.371 2.831 ( 1.151 0.665 -7.502) 7.619 2.882 ( 0.564 0.326 -4.911) 4.954 3.110 ( 3.333 1.924 5.201) 6.470 3.204 ( -3.749 -2.164 -17.056) 17.597 3.319 ( -1.577 -0.911 -3.364) 3.826 3.487 ( -3.568 -2.060 -1.890) 4.532 3.511 ( -1.833 -1.058 0.145) 2.121 3.713 ( -4.553 -2.629 5.079) 7.310 3.737 ( -6.829 -3.943 -10.818) 13.387 3.878 ( 3.213 1.855 20.486) 20.819 3.914 ( 0.345 0.199 1.513) 1.565 4.015 ( 3.974 2.294 -3.885) 6.013 4.257 ( -2.470 -1.426 3.190) 4.279 4.321 ( 2.621 1.513 -0.458) 3.061 4.404 ( 1.850 1.068 2.958) 3.649 4.515 ( -2.309 -1.333 0.990) 2.844 4.752 ( 7.043 4.066 7.927) 11.356 5.537 ( 3.093 1.786 -5.055) 6.189 5.814 ( 1.317 0.761 4.199) 4.466 6.135 ( -2.148 -1.240 -7.469) 7.870 6.360 ( -6.714 -3.876 -18.048) 19.642 7.269 ( 4.025 2.324 -3.230) 5.660 7.304 ( 3.305 1.908 1.187) 3.996 7.891 ( -8.058 -4.652 -2.482) 9.630 8.125 ( 0.835 0.482 1.087) 1.453 8.254 ( 2.133 1.232 6.407) 6.864 8.666 ( -3.365 -1.942 -0.308) 3.897 9.056 ( 1.065 0.615 1.504) 1.943 9.138 ( 2.219 1.281 5.370) 5.950 9.352 ( -4.510 -2.604 1.847) 5.526 9.548 ( 4.532 2.616 3.727) 6.424 9.803 ( -2.490 -1.438 9.632) 10.052 9.925 ( 2.337 1.350 7.326) 7.807 10.305 ( -0.483 -0.279 -7.827) 7.847 10.361 ( 2.333 1.347 -4.845) 5.544 10.580 ( 0.033 0.019 -5.258) 5.258 10.636 ( 2.096 1.210 -5.542) 6.048 10.878 ( -4.683 -2.704 0.533) 5.434 10.913 ( -2.112 -1.219 -1.129) 2.687 11.005 ( 2.457 1.419 5.443) 6.138 11.069 ( 2.561 1.478 15.968) 16.239 12.129 ( -5.849 -3.377 1.708) 6.967 12.156 ( -4.091 -2.362 -2.423) 5.309 12.330 ( -7.356 -4.247 -5.268) 9.994 12.439 ( 2.939 1.697 -2.458) 4.190 12.457 ( 7.050 4.071 -5.100) 9.606 12.599 ( 0.469 0.271 -3.808) 3.847 12.692 ( 2.771 1.600 -16.714) 17.017 12.834 ( -3.696 -2.134 3.121) 5.287 13.028 ( 4.666 2.694 11.641) 12.827 13.643 ( -17.642 -10.186 8.027) 21.896 13.941 ( 0.482 0.278 -7.338) 7.359 13.976 ( 0.511 0.295 4.515) 4.554 14.184 ( 11.458 6.615 10.019) 16.596 14.727 ( -0.472 -0.272 -5.578) 5.604 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -1.491 -0.861 16.305) 16.396 1.375 ( -1.810 -1.045 13.863) 14.020 1.714 ( -5.552 -3.205 3.052) 7.100 1.870 ( -8.960 -5.173 0.233) 10.348 2.335 ( -1.551 -0.896 -1.847) 2.573 2.335 ( 3.318 1.916 2.478) 4.563 2.394 ( 4.353 2.513 -1.678) 5.299 2.460 ( 2.178 1.258 -2.277) 3.393 2.552 ( 4.185 2.416 -2.433) 5.410 2.590 ( 2.499 1.443 -1.288) 3.159 2.733 ( 8.126 4.692 12.018) 15.247 2.817 ( 3.593 2.074 -4.174) 5.885 2.895 ( 5.902 3.407 3.166) 7.514 2.952 ( -3.645 -2.104 -14.002) 14.621 3.188 ( -0.888 -0.513 3.715) 3.854 3.212 ( -8.085 -4.668 -5.636) 10.905 3.329 ( -13.396 -7.734 -5.705) 16.487 3.433 ( 0.670 0.387 -1.243) 1.464 3.567 ( 0.855 0.494 -0.899) 1.335 3.656 ( -4.449 -2.569 1.773) 5.434 3.975 ( 2.934 1.694 0.552) 3.433 4.013 ( 2.062 1.190 -4.170) 4.802 4.222 ( 2.242 1.295 22.554) 22.702 4.224 ( -5.579 -3.221 3.448) 7.307 4.357 ( 2.570 1.484 1.298) 3.239 4.418 ( -1.629 -0.940 0.722) 2.015 4.504 ( 0.504 0.291 0.651) 0.873 5.008 ( 6.335 3.658 14.240) 16.009 5.572 ( 8.157 4.710 -7.157) 11.830 5.893 ( 3.432 1.982 1.740) 4.329 5.976 ( -6.877 -3.970 -14.999) 16.971 6.031 ( -4.608 -2.660 -11.218) 12.416 7.297 ( 4.817 2.781 -8.400) 10.074 7.401 ( 5.176 2.989 1.438) 6.148 7.749 ( -4.829 -2.788 0.426) 5.593 8.123 ( -4.607 -2.660 4.972) 7.282 8.366 ( 2.693 1.555 5.041) 5.923 8.576 ( -5.505 -3.178 -0.693) 6.394 9.088 ( 2.771 1.600 -2.464) 4.038 9.225 ( 0.504 0.291 5.302) 5.334 9.278 ( -4.643 -2.681 0.280) 5.369 9.611 ( -2.372 -1.369 2.976) 4.044 9.904 ( 2.387 1.378 8.414) 8.854 10.001 ( -1.743 -1.006 4.462) 4.895 10.225 ( 1.651 0.953 -6.545) 6.817 10.398 ( 5.196 3.000 -0.622) 6.032 10.501 ( -1.100 -0.635 -9.506) 9.590 10.585 ( 0.536 0.310 -9.087) 9.108 10.756 ( -2.976 -1.718 -6.189) 7.079 10.851 ( -2.591 -1.496 -0.049) 2.993 11.177 ( 5.808 3.353 9.653) 11.754 11.250 ( -1.832 -1.058 12.473) 12.651 11.993 ( -8.457 -4.883 -1.358) 9.859 12.082 ( -3.298 -1.904 4.430) 5.842 12.246 ( 0.326 0.188 -1.290) 1.344 12.481 ( 4.615 2.665 -4.522) 6.989 12.487 ( -5.510 -3.181 -2.459) 6.821 12.585 ( 7.831 4.521 -1.343) 9.142 12.592 ( 2.525 1.458 -7.734) 8.265 12.818 ( 0.325 0.187 -0.780) 0.865 13.253 ( 3.037 1.753 14.146) 14.574 13.403 ( -16.547 -9.553 6.939) 20.328 13.854 ( -0.675 -0.389 -7.500) 7.540 14.045 ( 2.187 1.263 3.648) 4.437 14.473 ( 9.066 5.234 6.817) 12.492 14.611 ( -4.115 -2.376 -7.955) 9.266 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -14.632 -8.448 3.999) 17.362 1.310 ( -10.986 -6.343 7.779) 14.880 1.691 ( -5.757 -3.324 -4.079) 7.799 1.734 ( -0.232 -0.134 6.379) 6.385 2.264 ( -1.563 -0.902 -0.686) 1.930 2.405 ( 0.807 0.466 1.396) 1.679 2.453 ( -3.082 -1.779 -5.459) 6.517 2.456 ( 1.014 0.585 -2.227) 2.516 2.566 ( 3.462 1.999 -3.438) 5.273 2.609 ( -0.081 -0.047 -1.117) 1.121 2.766 ( -9.381 -5.416 -9.017) 14.094 2.827 ( -4.656 -2.688 -2.677) 6.005 2.868 ( 2.294 1.324 -2.684) 3.771 2.897 ( 4.112 2.374 2.744) 5.484 3.154 ( 6.170 3.562 3.909) 8.127 3.171 ( -3.844 -2.219 -2.335) 5.015 3.225 ( 4.378 2.528 4.896) 7.037 3.472 ( 3.669 2.118 1.038) 4.362 3.614 ( 2.001 1.156 3.085) 3.855 3.618 ( -0.990 -0.572 1.002) 1.520 3.961 ( -1.059 -0.612 -4.730) 4.886 3.994 ( -2.073 -1.197 -2.543) 3.493 4.127 ( -4.505 -2.601 0.051) 5.202 4.366 ( -2.007 -1.159 3.534) 4.226 4.421 ( -1.209 -0.698 5.779) 5.945 4.425 ( 3.750 2.165 -1.679) 4.644 4.678 ( 3.083 1.780 22.992) 23.266 5.287 ( 2.640 1.524 19.557) 19.793 5.592 ( -8.406 -4.853 -22.303) 24.323 5.659 ( 11.185 6.458 -11.075) 17.013 5.898 ( -3.115 -1.798 -4.275) 5.587 5.982 ( 6.011 3.470 -1.162) 7.037 7.246 ( 0.502 0.290 -7.991) 8.012 7.507 ( 3.883 2.242 0.822) 4.559 7.735 ( 3.076 1.776 -1.142) 3.731 8.081 ( -6.630 -3.828 7.418) 10.660 8.452 ( -6.614 -3.818 -0.774) 7.676 8.463 ( 2.969 1.714 2.883) 4.479 9.107 ( 3.227 1.863 -3.647) 5.214 9.193 ( -4.233 -2.444 -0.211) 4.893 9.278 ( -0.744 -0.429 4.877) 4.952 9.544 ( -6.773 -3.911 1.394) 7.945 9.950 ( -4.854 -2.802 -1.067) 5.706 10.044 ( 0.075 0.043 8.289) 8.289 10.248 ( 3.880 2.240 0.179) 4.484 10.317 ( -1.481 -0.855 -13.888) 13.993 10.460 ( -2.311 -1.334 -7.984) 8.418 10.526 ( 6.384 3.686 2.805) 7.887 10.674 ( 0.659 0.381 -4.950) 5.008 10.834 ( -0.191 -0.110 1.087) 1.109 11.269 ( -4.267 -2.463 2.137) 5.370 11.379 ( 3.638 2.100 6.612) 7.834 11.839 ( -7.017 -4.051 -1.445) 8.230 12.067 ( -3.944 -2.277 4.097) 6.125 12.257 ( 2.838 1.639 -2.914) 4.386 12.370 ( -2.759 -1.593 -0.237) 3.195 12.517 ( 1.859 1.073 2.784) 3.515 12.620 ( 4.994 2.884 -2.565) 6.312 12.734 ( 7.279 4.203 -0.642) 8.430 12.812 ( 0.287 0.166 -1.609) 1.643 13.201 ( -11.107 -6.413 5.011) 13.770 13.438 ( 0.121 0.070 13.129) 13.129 13.759 ( -1.369 -0.790 -5.383) 5.610 14.140 ( 2.764 1.596 4.324) 5.374 14.390 ( -8.287 -4.785 -10.632) 14.304 14.672 ( 6.361 3.672 2.910) 7.900 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -17.703 -10.221 5.015) 21.048 1.097 ( -17.964 -10.372 5.865) 21.556 1.576 ( -2.292 -1.323 -4.646) 5.347 1.763 ( -2.837 -1.638 3.370) 4.699 2.037 ( -26.237 -15.148 -2.040) 30.365 2.284 ( 0.009 0.005 2.024) 2.024 2.411 ( 0.496 0.286 0.790) 0.976 2.468 ( 0.749 0.433 0.271) 0.907 2.503 ( -3.560 -2.056 -5.970) 7.249 2.592 ( -1.495 -0.863 -2.293) 2.870 2.597 ( 0.540 0.312 -0.234) 0.666 2.886 ( 1.957 1.130 -1.640) 2.792 2.947 ( 6.965 4.021 3.162) 8.641 2.978 ( 4.076 2.353 -0.709) 4.760 3.099 ( -1.712 -0.988 -0.594) 2.064 3.267 ( 7.138 4.121 -0.769) 8.278 3.329 ( 1.062 0.613 2.047) 2.387 3.576 ( 3.244 1.873 0.306) 3.758 3.644 ( 2.530 1.461 0.059) 2.922 3.699 ( 2.240 1.293 4.280) 5.000 3.826 ( -9.286 -5.361 -3.277) 11.212 3.933 ( 3.912 2.259 -1.267) 4.692 4.102 ( 2.201 1.271 -4.005) 4.744 4.301 ( -4.282 -2.472 -1.550) 5.181 4.484 ( 2.204 1.272 -0.062) 2.546 4.491 ( -2.171 -1.254 10.766) 11.054 4.997 ( 1.289 0.744 24.105) 24.151 5.182 ( -6.675 -3.854 -24.703) 25.878 5.466 ( -1.100 -0.635 0.377) 1.325 5.770 ( 10.710 6.183 2.107) 12.545 5.814 ( -2.163 -1.249 -1.913) 3.146 6.098 ( 7.970 4.601 -1.747) 9.367 7.179 ( -0.205 -0.119 -3.120) 3.129 7.531 ( -3.252 -1.877 1.539) 4.058 7.801 ( 7.374 4.257 -5.539) 10.158 8.073 ( -1.874 -1.082 6.204) 6.570 8.317 ( -6.999 -4.041 -0.430) 8.093 8.545 ( 3.563 2.057 0.989) 4.232 9.086 ( -3.737 -2.157 -1.338) 4.517 9.162 ( 2.838 1.638 -0.935) 3.407 9.318 ( -0.816 -0.471 5.253) 5.337 9.411 ( -7.952 -4.591 0.417) 9.191 9.839 ( -5.188 -2.995 -0.489) 6.011 9.942 ( -9.881 -5.705 -4.230) 12.168 10.323 ( 7.171 4.140 0.342) 8.288 10.326 ( 3.331 1.923 -1.719) 4.213 10.373 ( -1.499 -0.865 2.233) 2.825 10.631 ( 0.294 0.170 -0.304) 0.456 10.691 ( 6.132 3.541 0.816) 7.128 10.851 ( 0.259 0.150 1.280) 1.315 11.179 ( -3.851 -2.223 -3.247) 5.506 11.369 ( -7.491 -4.325 -2.252) 8.938 11.690 ( -5.875 -3.392 -2.369) 7.185 12.094 ( 2.935 1.694 4.374) 5.533 12.287 ( 5.069 2.927 -4.458) 7.358 12.385 ( 2.427 1.401 1.409) 3.137 12.609 ( -1.181 -0.682 10.381) 10.470 12.683 ( 5.575 3.219 -4.236) 7.706 12.724 ( -4.358 -2.516 -3.148) 5.936 12.837 ( -0.710 -0.410 3.675) 3.766 13.165 ( 5.044 2.912 -1.016) 5.912 13.561 ( -1.534 -0.886 11.635) 11.769 13.692 ( -2.008 -1.159 -0.873) 2.477 14.070 ( -11.588 -6.690 -12.188) 18.099 14.220 ( 0.235 0.136 3.682) 3.692 14.786 ( 4.494 2.594 -0.127) 5.190 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -17.235 -9.951 11.051) 22.763 0.814 ( -19.113 -11.035 5.984) 22.867 1.391 ( -21.500 -12.413 12.121) 27.628 1.715 ( -8.196 -4.732 8.436) 12.678 1.732 ( -3.061 -1.767 2.746) 4.476 2.320 ( 2.314 1.336 -0.601) 2.738 2.427 ( 0.255 0.147 -2.683) 2.700 2.452 ( 1.059 0.611 2.857) 3.108 2.482 ( 0.143 0.083 0.068) 0.179 2.526 ( -1.848 -1.067 -3.189) 3.837 2.562 ( -3.144 -1.815 -0.084) 3.631 2.901 ( -0.414 -0.239 2.248) 2.299 3.043 ( 3.416 1.972 -1.887) 4.373 3.073 ( -1.274 -0.735 3.563) 3.854 3.127 ( 6.567 3.791 3.315) 8.276 3.338 ( 3.232 1.866 -2.357) 4.414 3.406 ( 6.003 3.466 -1.415) 7.075 3.615 ( 0.270 0.156 0.757) 0.819 3.628 ( -6.564 -3.790 -2.786) 8.075 3.657 ( 2.250 1.299 -1.620) 3.062 3.786 ( 0.282 0.163 4.725) 4.737 4.061 ( 7.648 4.416 -2.598) 9.205 4.091 ( 2.988 1.725 -6.631) 7.474 4.212 ( -3.040 -1.755 1.725) 3.911 4.488 ( -0.745 -0.430 -1.564) 1.785 4.547 ( -5.302 -3.061 9.877) 11.621 4.789 ( -5.853 -3.379 -22.171) 23.178 5.180 ( -9.341 -5.393 -31.167) 32.981 5.268 ( 1.060 0.612 18.867) 18.906 5.771 ( -1.167 -0.674 -0.565) 1.461 6.149 ( 12.596 7.272 20.568) 25.191 6.224 ( 7.818 4.514 -1.171) 9.103 7.177 ( 1.236 0.714 0.625) 1.558 7.435 ( -8.410 -4.856 2.608) 10.055 7.878 ( 8.797 5.079 -7.437) 12.590 8.138 ( 1.959 1.131 3.315) 4.013 8.191 ( -6.168 -3.561 0.774) 7.164 8.619 ( 3.758 2.169 -0.222) 4.345 8.995 ( -3.734 -2.156 -0.984) 4.422 9.224 ( 3.393 1.959 0.905) 4.021 9.250 ( -8.048 -4.646 -0.517) 9.307 9.399 ( 1.078 0.623 7.430) 7.534 9.714 ( -9.022 -5.209 -3.667) 11.044 9.764 ( -4.755 -2.746 3.850) 6.706 10.360 ( 1.712 0.988 4.172) 4.617 10.424 ( 1.144 0.660 2.405) 2.744 10.441 ( 3.468 2.002 0.328) 4.018 10.636 ( 2.034 1.174 -1.465) 2.768 10.823 ( 3.672 2.120 5.378) 6.848 10.860 ( -1.947 -1.124 2.017) 3.020 11.073 ( -1.811 -1.046 -5.324) 5.720 11.143 ( -8.921 -5.150 -5.722) 11.783 11.646 ( 0.441 0.254 10.023) 10.036 12.204 ( 3.110 1.796 1.590) 3.927 12.349 ( 7.007 4.045 -4.683) 9.348 12.469 ( 4.860 2.806 0.629) 5.647 12.593 ( -5.793 -3.345 -0.961) 6.758 12.667 ( -3.862 -2.230 7.284) 8.540 12.734 ( 4.932 2.848 -3.960) 6.937 12.858 ( 1.474 0.851 -0.595) 1.803 13.299 ( 9.611 5.549 -1.187) 11.161 13.581 ( -8.438 -4.872 -12.464) 15.820 13.658 ( -2.208 -1.275 12.577) 12.833 13.790 ( -6.030 -3.482 3.607) 7.842 14.215 ( -3.004 -1.734 0.069) 3.469 14.844 ( 2.815 1.625 -1.820) 3.725 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -0.000 -3.478 19.711) 20.016 1.381 ( -0.000 4.880 20.928) 21.490 1.935 ( -0.000 -2.561 5.220) 5.814 1.985 ( -0.000 -0.457 8.421) 8.434 2.219 ( -0.000 1.171 3.106) 3.319 2.318 ( 0.000 -3.854 -5.927) 7.070 2.335 ( 0.000 1.533 -1.995) 2.516 2.454 ( -0.000 -5.331 2.082) 5.723 2.508 ( 0.000 -0.708 -2.618) 2.712 2.527 ( -0.000 5.981 13.505) 14.770 2.559 ( 0.000 4.649 -2.086) 5.096 2.778 ( 0.000 6.179 -6.076) 8.666 2.800 ( 0.000 0.252 -8.233) 8.237 3.037 ( 0.000 4.379 -14.914) 15.544 3.167 ( -0.000 0.958 6.806) 6.873 3.320 ( -0.000 -4.919 1.197) 5.062 3.463 ( 0.000 -3.025 -2.351) 3.832 3.479 ( -0.000 -4.527 -0.285) 4.536 3.651 ( 0.000 -5.360 -11.568) 12.750 3.786 ( -0.000 -3.500 2.258) 4.165 3.889 ( -0.000 -2.662 2.397) 3.582 3.906 ( 0.000 3.166 -3.507) 4.724 4.194 ( -0.000 4.991 26.070) 26.544 4.282 ( -0.000 -2.913 1.370) 3.219 4.365 ( -0.000 4.828 2.435) 5.408 4.434 ( -0.000 -1.713 2.107) 2.716 4.563 ( -0.000 -1.460 5.856) 6.035 4.834 ( -0.000 12.294 5.165) 13.335 5.453 ( 0.000 2.911 -7.512) 8.056 5.846 ( -0.000 -0.921 3.122) 3.255 6.046 ( 0.000 -1.926 -8.304) 8.525 6.136 ( 0.000 -5.238 -21.643) 22.268 7.179 ( 0.000 -3.449 -3.355) 4.812 7.355 ( 0.000 9.790 0.191) 9.792 7.844 ( -0.000 -11.830 -1.481) 11.923 8.181 ( 0.000 9.063 0.836) 9.102 8.322 ( -0.000 0.459 6.650) 6.666 8.661 ( -0.000 -4.447 -0.307) 4.457 9.036 ( -0.000 -6.420 2.537) 6.904 9.237 ( -0.000 6.885 5.539) 8.837 9.379 ( -0.000 -5.119 1.077) 5.231 9.584 ( -0.000 7.101 2.039) 7.388 9.888 ( -0.000 -4.394 6.495) 7.842 10.018 ( -0.000 3.355 7.712) 8.410 10.240 ( 0.000 2.923 -7.542) 8.089 10.273 ( 0.000 2.569 -8.325) 8.712 10.506 ( 0.000 -3.603 -3.405) 4.957 10.576 ( 0.000 2.321 -6.105) 6.531 10.845 ( 0.000 -5.980 -2.766) 6.589 10.967 ( -0.000 -0.054 1.452) 1.453 10.987 ( -0.000 -1.483 3.158) 3.489 11.272 ( -0.000 0.139 15.152) 15.153 12.070 ( -0.000 -8.298 -1.326) 8.403 12.248 ( -0.000 4.247 1.612) 4.543 12.292 ( 0.000 -4.707 -3.536) 5.887 12.359 ( 0.000 -3.693 -2.985) 4.748 12.421 ( 0.000 2.736 -4.723) 5.458 12.442 ( 0.000 10.005 -7.461) 12.480 12.650 ( 0.000 11.433 -9.424) 14.816 12.956 ( -0.000 -6.025 9.412) 11.175 13.106 ( -0.000 -2.014 14.802) 14.939 13.771 ( -0.000 -17.898 5.738) 18.795 13.831 ( 0.000 -1.084 -5.358) 5.467 14.008 ( -0.000 0.883 1.370) 1.630 14.250 ( -0.000 9.058 6.572) 11.191 14.679 ( 0.000 3.415 -6.598) 7.429 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -0.423 -7.589 13.204) 15.236 1.631 ( -2.498 4.273 17.290) 17.985 1.844 ( -11.156 -2.741 2.814) 11.828 1.976 ( -11.198 -3.483 0.376) 11.734 2.252 ( 5.438 -3.218 -0.651) 6.352 2.311 ( 5.817 -3.849 -1.654) 7.169 2.329 ( 4.895 0.126 1.221) 5.047 2.427 ( 0.834 0.775 -0.762) 1.370 2.443 ( 0.572 -4.412 -5.209) 6.851 2.577 ( 1.422 5.290 -3.702) 6.611 2.721 ( 2.905 -3.301 -3.437) 5.581 2.781 ( 2.582 7.371 -3.254) 8.462 2.855 ( 6.479 9.237 8.806) 14.312 2.935 ( -2.573 7.732 -5.995) 10.117 3.219 ( -2.091 -3.797 1.367) 4.545 3.268 ( -5.042 -4.788 1.718) 7.162 3.345 ( -5.378 -5.332 -3.944) 8.538 3.412 ( -4.576 -1.059 -6.867) 8.319 3.525 ( 4.496 -1.604 1.204) 4.923 3.733 ( -3.898 -3.070 1.753) 5.263 3.897 ( 3.210 -1.981 -1.808) 4.183 3.952 ( 2.213 1.800 -1.524) 3.234 4.265 ( -1.148 -4.883 2.012) 5.405 4.396 ( -2.114 0.014 0.511) 2.175 4.425 ( -1.392 2.529 3.761) 4.741 4.523 ( -4.335 4.414 13.565) 14.909 4.600 ( 0.303 2.887 13.695) 13.999 5.079 ( 10.054 10.221 7.793) 16.319 5.437 ( 3.835 4.906 -6.323) 8.874 5.788 ( -4.349 -5.768 -23.125) 24.227 5.870 ( 1.843 -1.521 0.827) 2.529 5.956 ( -0.870 -1.692 -6.206) 6.491 7.138 ( 3.942 -4.189 -3.747) 6.865 7.452 ( 0.463 10.642 1.170) 10.716 7.724 ( -1.127 -9.018 -1.883) 9.281 8.240 ( -3.349 7.523 0.770) 8.270 8.404 ( 1.606 0.189 5.126) 5.375 8.595 ( -2.861 -5.203 -0.408) 5.951 9.016 ( 1.678 -6.873 1.654) 7.266 9.306 ( -3.570 -5.002 0.058) 6.145 9.348 ( -2.047 6.310 5.954) 8.914 9.658 ( -0.531 4.045 0.689) 4.137 9.928 ( 3.914 -2.538 3.346) 5.740 10.077 ( -4.983 0.457 -1.326) 5.177 10.179 ( 1.174 5.233 -1.444) 5.554 10.263 ( 6.254 3.524 -9.223) 11.687 10.458 ( -1.379 -3.258 1.643) 3.901 10.521 ( -0.699 1.196 -5.227) 5.407 10.747 ( -4.906 -2.950 -2.281) 6.163 10.877 ( -4.091 -2.326 -0.293) 4.715 11.132 ( 11.016 -2.870 3.069) 11.791 11.359 ( -1.472 -0.593 2.921) 3.324 12.006 ( 0.116 -6.295 -0.156) 6.298 12.131 ( -7.401 -3.645 -0.837) 8.292 12.300 ( -2.737 6.641 1.252) 7.291 12.402 ( 7.360 -1.946 -2.537) 8.024 12.429 ( 0.167 3.317 -0.482) 3.356 12.506 ( 5.148 11.506 -2.357) 12.824 12.635 ( -2.619 6.795 -2.502) 7.700 12.918 ( -8.936 -6.262 9.065) 14.186 13.330 ( 7.186 -4.588 15.054) 17.301 13.575 ( -11.348 -15.762 3.929) 19.816 13.780 ( 0.058 -0.898 -4.473) 4.563 14.042 ( 2.405 1.201 0.700) 2.778 14.404 ( 6.725 1.145 -0.409) 6.834 14.628 ( -3.268 7.698 -4.497) 9.496 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -6.926 -10.326 7.303) 14.420 1.617 ( -18.230 -1.812 6.841) 19.555 1.698 ( -7.809 -5.654 -0.969) 9.690 1.882 ( -6.112 3.060 7.519) 10.161 2.234 ( 1.733 -6.428 1.483) 6.821 2.350 ( 3.718 -5.120 -4.865) 7.982 2.391 ( 7.258 -0.219 -4.833) 8.723 2.436 ( 1.997 1.996 1.975) 3.446 2.460 ( 2.532 0.397 -0.307) 2.581 2.632 ( 1.804 3.446 1.449) 4.151 2.685 ( 3.261 1.437 -5.025) 6.160 2.820 ( 1.519 4.037 -2.295) 4.886 2.898 ( 0.148 3.510 -0.244) 3.521 2.944 ( -18.512 -8.484 -4.168) 20.786 3.126 ( 3.407 1.887 -0.352) 3.910 3.224 ( 5.971 5.924 3.516) 9.117 3.237 ( -6.058 0.288 -1.146) 6.172 3.419 ( 4.776 -0.386 0.177) 4.795 3.582 ( 2.743 -4.027 3.107) 5.779 3.709 ( -2.698 2.790 3.032) 4.925 3.886 ( 2.596 -2.600 -4.911) 6.134 3.938 ( 1.005 -1.737 -3.103) 3.695 4.165 ( -7.883 -6.299 -0.345) 10.096 4.386 ( 0.029 -1.060 0.833) 1.348 4.472 ( -2.802 4.309 3.386) 6.155 4.533 ( -2.186 3.010 4.972) 6.210 4.911 ( 3.899 4.620 17.701) 18.704 5.401 ( 0.181 -1.022 -11.213) 11.261 5.416 ( 6.628 3.561 -7.733) 10.789 5.461 ( 1.394 3.367 1.498) 3.940 5.872 ( -1.560 -0.753 -3.831) 4.204 5.904 ( 4.759 -0.152 -1.137) 4.895 7.128 ( 3.866 -3.912 -2.071) 5.877 7.554 ( -0.082 7.058 3.227) 7.761 7.644 ( 2.289 -3.910 -4.194) 6.174 8.223 ( -5.676 4.787 -1.006) 7.493 8.477 ( 1.462 0.136 3.016) 3.354 8.496 ( -4.740 -4.137 -0.226) 6.296 9.019 ( 3.269 -5.871 2.184) 7.066 9.209 ( -3.358 -5.657 -0.249) 6.584 9.424 ( -4.710 6.551 6.406) 10.302 9.633 ( -6.155 1.392 0.184) 6.314 9.933 ( -3.205 -5.002 -6.541) 8.836 10.039 ( 9.955 -1.911 0.186) 10.139 10.206 ( -4.833 2.749 -4.465) 7.131 10.277 ( 1.833 6.753 -0.941) 7.060 10.442 ( -1.446 -1.351 0.955) 2.197 10.503 ( 1.808 1.410 2.002) 3.045 10.649 ( -2.273 -1.420 -0.575) 2.741 10.853 ( 0.517 1.875 0.132) 1.949 11.217 ( 4.755 -6.597 -5.247) 9.678 11.364 ( 2.621 1.277 -0.542) 2.966 11.911 ( -8.335 -2.066 -1.123) 8.660 12.051 ( 2.702 -5.053 -0.616) 5.763 12.294 ( -6.646 5.039 -1.537) 8.481 12.403 ( -0.113 1.884 -0.822) 2.059 12.501 ( 4.823 3.860 -0.287) 6.185 12.657 ( -1.256 0.490 5.962) 6.112 12.684 ( 5.288 9.069 3.497) 11.066 12.861 ( -4.725 -4.116 5.906) 8.611 13.311 ( -11.138 -13.853 0.821) 17.794 13.528 ( 4.340 -5.534 11.226) 13.247 13.736 ( -1.025 -0.211 -0.831) 1.337 14.097 ( 3.943 -3.160 -0.292) 5.061 14.373 ( -3.701 2.427 -6.881) 8.182 14.664 ( 2.090 6.718 -0.653) 7.066 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -14.508 -9.729 7.758) 19.114 1.368 ( -19.670 -6.901 3.643) 21.161 1.602 ( -3.492 -0.831 3.142) 4.770 1.858 ( -6.996 -2.176 4.648) 8.677 2.217 ( -0.877 -2.881 0.549) 3.061 2.328 ( -7.276 -2.344 -0.682) 7.674 2.381 ( 4.033 -1.680 1.307) 4.560 2.476 ( -0.157 0.994 0.819) 1.298 2.530 ( 4.892 -0.085 0.094) 4.893 2.556 ( -13.788 -1.753 -0.144) 13.900 2.609 ( -4.219 2.573 -2.941) 5.750 2.845 ( 4.881 4.060 0.693) 6.387 2.894 ( 7.517 -0.296 0.197) 7.526 2.926 ( 3.616 0.990 -0.247) 3.757 3.140 ( -2.543 0.159 1.082) 2.768 3.177 ( 3.273 2.825 -3.228) 5.395 3.350 ( 0.219 3.076 -0.022) 3.084 3.524 ( 7.876 -0.715 1.188) 7.997 3.617 ( 2.401 -2.082 1.625) 3.570 3.735 ( -1.569 0.932 0.029) 1.825 3.847 ( 1.164 0.231 -1.806) 2.162 3.897 ( -0.860 1.988 -3.486) 4.103 4.011 ( -2.537 -6.570 -1.443) 7.189 4.353 ( -4.627 -1.215 1.193) 4.930 4.500 ( -0.868 3.427 -0.020) 3.536 4.624 ( -0.055 -2.069 10.666) 10.865 4.919 ( -1.450 -4.863 -23.205) 23.754 5.292 ( -3.863 4.398 17.366) 18.326 5.325 ( -1.527 0.490 -17.881) 17.953 5.796 ( 12.331 5.009 13.958) 19.286 5.817 ( -1.679 0.475 -1.356) 2.210 5.988 ( 8.094 2.203 -1.923) 8.607 7.140 ( 1.868 -1.951 1.541) 3.110 7.619 ( 7.470 -0.610 -6.450) 9.888 7.634 ( -3.784 3.003 4.703) 6.742 8.155 ( -3.838 2.188 -2.827) 5.245 8.383 ( -6.475 -2.910 0.157) 7.101 8.529 ( 2.213 0.638 0.722) 2.414 9.054 ( 2.422 -5.302 2.473) 6.332 9.131 ( -0.606 -3.703 0.568) 3.795 9.469 ( -5.265 4.837 6.216) 9.474 9.522 ( -10.420 0.829 -0.656) 10.474 9.799 ( -1.247 -7.405 -2.051) 7.784 10.022 ( -5.754 1.603 -6.888) 9.117 10.214 ( 6.047 -0.458 4.154) 7.351 10.336 ( 2.157 3.813 0.005) 4.381 10.474 ( -2.850 1.321 8.384) 8.953 10.575 ( 5.259 -0.057 -1.392) 5.440 10.648 ( 1.953 -0.272 2.102) 2.882 10.908 ( 0.718 7.643 0.384) 7.687 11.111 ( 0.002 -4.493 -8.303) 9.440 11.340 ( -1.346 -3.303 -6.954) 7.816 11.767 ( -7.937 -0.536 0.306) 7.961 12.092 ( 6.766 -2.442 0.937) 7.254 12.213 ( -4.023 0.014 0.398) 4.043 12.432 ( -0.423 6.105 -1.035) 6.207 12.592 ( 3.811 4.027 -0.419) 5.560 12.699 ( -0.146 -1.416 2.142) 2.571 12.797 ( -4.425 -1.985 8.026) 9.377 12.886 ( 1.572 -0.045 3.634) 3.960 13.093 ( -2.724 -6.549 -2.534) 7.532 13.620 ( 2.785 -7.787 3.632) 9.032 13.731 ( -1.813 0.066 3.609) 4.039 14.006 ( -4.196 -3.893 -7.162) 9.168 14.324 ( -4.794 4.869 2.619) 7.318 14.731 ( 4.260 3.281 -2.675) 6.006 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -17.642 -8.729 5.513) 20.441 1.103 ( -16.489 -5.694 10.324) 20.271 1.634 ( -1.079 -0.380 7.545) 7.631 1.806 ( -4.004 -2.200 3.955) 6.043 2.100 ( -23.948 -2.758 19.031) 30.713 2.273 ( 2.704 -1.258 -0.585) 3.040 2.384 ( 0.745 -1.382 -1.660) 2.285 2.480 ( -0.312 0.567 -0.174) 0.670 2.501 ( -1.602 3.775 -0.109) 4.102 2.524 ( -2.263 2.923 -1.031) 3.838 2.584 ( -0.975 0.379 -0.902) 1.382 2.908 ( 2.671 -0.824 0.110) 2.798 2.966 ( 5.220 3.043 -1.732) 6.285 3.044 ( 4.888 -1.201 -0.380) 5.048 3.167 ( 2.654 0.728 7.371) 7.868 3.247 ( 6.720 2.011 -2.536) 7.459 3.348 ( 0.482 0.035 -1.331) 1.416 3.588 ( 4.173 -1.152 -1.332) 4.529 3.621 ( -1.372 -0.114 -2.860) 3.174 3.676 ( -1.078 -0.548 -2.341) 2.635 3.853 ( -2.905 1.305 5.804) 6.621 3.929 ( 3.536 -2.853 -6.104) 7.609 3.977 ( 5.831 4.219 -2.811) 7.726 4.284 ( -4.785 -0.681 1.124) 4.962 4.481 ( -2.107 -1.787 -1.299) 3.053 4.597 ( -3.146 -4.507 -16.561) 17.449 4.699 ( -3.328 -4.574 9.864) 11.371 4.994 ( -9.272 -2.842 -21.102) 23.224 5.486 ( -2.671 4.818 13.956) 15.004 5.790 ( -2.005 1.392 -0.054) 2.442 6.095 ( 8.402 1.343 -2.381) 8.835 6.158 ( 15.064 3.671 6.665) 16.877 7.185 ( 0.707 1.446 3.418) 3.778 7.595 ( -10.340 -0.970 4.444) 11.296 7.675 ( 10.369 3.091 -8.106) 13.520 8.122 ( 2.512 -2.382 -0.813) 3.555 8.281 ( -6.738 -0.968 1.732) 7.024 8.572 ( 3.715 0.449 -1.128) 3.908 9.019 ( -2.698 -1.325 0.477) 3.043 9.185 ( 5.228 -1.160 2.872) 6.077 9.356 ( -10.622 -1.582 -0.778) 10.768 9.510 ( -2.196 -0.487 7.500) 7.830 9.717 ( -3.764 -3.638 0.766) 5.290 9.907 ( -6.353 2.470 0.245) 6.821 10.347 ( 5.259 0.217 4.071) 6.654 10.410 ( 2.870 0.814 2.671) 4.005 10.507 ( -2.838 0.463 3.694) 4.682 10.612 ( 1.115 3.120 -1.588) 3.674 10.750 ( 7.062 -2.105 4.763) 8.774 10.951 ( -3.085 0.130 0.127) 3.091 11.021 ( 1.422 5.180 -5.601) 7.760 11.141 ( -7.178 -3.133 -9.995) 12.698 11.751 ( 0.300 1.262 7.958) 8.063 12.159 ( 8.276 -5.804 -3.565) 10.718 12.234 ( 1.106 3.131 3.363) 4.726 12.454 ( 1.229 4.267 -2.742) 5.219 12.626 ( -4.600 -1.081 1.246) 4.887 12.711 ( 1.857 6.221 -1.585) 6.683 12.738 ( -3.158 -8.721 1.857) 9.460 12.886 ( -3.972 -0.612 3.881) 5.587 13.152 ( 11.422 0.146 0.718) 11.446 13.455 ( -5.780 -12.245 -13.050) 18.806 13.792 ( 0.085 1.248 7.880) 7.978 13.927 ( -2.925 5.614 1.598) 6.529 14.295 ( -7.789 0.081 3.475) 8.530 14.780 ( 4.359 0.831 -2.791) 5.243 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -0.000 -9.378 8.610) 12.731 1.824 ( -0.000 -3.310 11.136) 11.618 1.992 ( -0.000 1.552 6.453) 6.637 2.129 ( -0.000 -3.315 0.137) 3.318 2.139 ( -0.000 -3.332 4.196) 5.357 2.185 ( 0.000 -1.605 -2.359) 2.853 2.280 ( -0.000 -2.601 3.472) 4.338 2.321 ( 0.000 -7.129 -8.921) 11.419 2.418 ( 0.000 1.307 -1.022) 1.659 2.530 ( 0.000 0.911 -4.292) 4.388 2.678 ( 0.000 1.957 -1.012) 2.203 2.804 ( 0.000 8.037 -1.794) 8.235 2.958 ( 0.000 7.967 -5.390) 9.619 2.978 ( -0.000 9.081 6.561) 11.203 3.181 ( 0.000 -4.289 -3.883) 5.786 3.265 ( 0.000 -6.430 -4.746) 7.992 3.322 ( -0.000 -1.284 1.520) 1.990 3.411 ( 0.000 -2.106 -1.874) 2.819 3.483 ( -0.000 -0.300 4.498) 4.508 3.728 ( -0.000 -2.884 0.387) 2.910 3.848 ( 0.000 -2.522 -1.904) 3.161 3.937 ( 0.000 -0.286 -1.935) 1.956 4.276 ( -0.000 0.302 2.282) 2.301 4.393 ( 0.000 -1.308 -1.312) 1.853 4.508 ( -0.000 2.697 5.070) 5.743 4.658 ( -0.000 -1.604 1.385) 2.119 4.833 ( -0.000 5.056 15.998) 16.778 5.119 ( 0.000 12.051 0.769) 12.075 5.425 ( 0.000 6.105 -0.403) 6.119 5.527 ( 0.000 -4.897 -17.955) 18.611 5.842 ( -0.000 -3.440 0.139) 3.442 5.892 ( 0.000 -0.510 -4.325) 4.355 7.053 ( -0.000 -4.390 -0.125) 4.391 7.561 ( -0.000 10.435 2.931) 10.839 7.627 ( 0.000 -7.642 -3.730) 8.504 8.318 ( 0.000 10.716 -5.813) 12.191 8.432 ( -0.000 -2.064 3.881) 4.396 8.567 ( -0.000 -5.514 -0.077) 5.514 8.985 ( -0.000 -8.440 6.024) 10.369 9.276 ( -0.000 -6.656 -0.777) 6.702 9.499 ( -0.000 6.916 7.560) 10.246 9.715 ( 0.000 5.398 0.703) 5.443 9.871 ( 0.000 -2.766 -1.848) 3.326 10.010 ( 0.000 -3.442 -11.586) 12.087 10.193 ( 0.000 9.359 -5.580) 10.896 10.238 ( 0.000 7.212 0.521) 7.231 10.496 ( -0.000 -2.347 5.187) 5.694 10.503 ( -0.000 -0.270 2.535) 2.549 10.757 ( 0.000 -1.553 -0.277) 1.578 10.909 ( 0.000 -9.496 -3.203) 10.022 10.959 ( 0.000 -1.881 -0.843) 2.061 11.359 ( 0.000 1.633 -4.345) 4.641 11.957 ( -0.000 -3.940 0.546) 3.978 12.174 ( 0.000 -4.210 -0.805) 4.286 12.270 ( 0.000 -0.238 -4.850) 4.856 12.415 ( -0.000 8.678 2.885) 9.145 12.478 ( 0.000 13.047 -6.885) 14.753 12.541 ( -0.000 5.335 3.941) 6.633 12.714 ( -0.000 1.455 8.905) 9.023 13.045 ( -0.000 -9.226 8.395) 12.473 13.372 ( -0.000 -10.095 14.670) 17.808 13.524 ( -0.000 -19.254 0.238) 19.255 13.750 ( 0.000 0.193 -1.242) 1.256 14.033 ( 0.000 2.157 -1.200) 2.468 14.350 ( 0.000 2.869 -3.683) 4.669 14.678 ( 0.000 9.134 -3.498) 9.780 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -1.955 -9.704 6.450) 11.815 1.789 ( -8.453 -6.302 3.448) 11.093 1.912 ( -16.710 -2.603 3.621) 17.295 2.087 ( -6.588 0.080 4.764) 8.131 2.143 ( 2.265 -7.915 -7.440) 11.096 2.179 ( 4.832 -2.383 2.455) 5.921 2.262 ( 6.203 -0.485 3.274) 7.031 2.419 ( 6.817 0.473 1.367) 6.969 2.444 ( 2.348 0.980 1.072) 2.761 2.542 ( 7.504 1.540 -0.105) 7.661 2.673 ( -0.761 2.202 -2.402) 3.346 2.840 ( -1.192 6.163 -1.887) 6.555 2.939 ( -3.086 5.710 -3.340) 7.299 3.065 ( -5.592 -2.404 -3.552) 7.047 3.111 ( -2.419 0.118 -1.210) 2.707 3.170 ( 5.256 4.154 0.532) 6.721 3.330 ( -4.249 -0.828 1.053) 4.455 3.373 ( 1.485 0.124 -0.165) 1.499 3.547 ( 2.223 -4.881 4.727) 7.149 3.748 ( 3.193 1.524 -0.025) 3.538 3.804 ( -1.047 -0.455 -2.209) 2.487 3.879 ( -0.486 -4.478 -3.051) 5.441 4.252 ( -7.412 -0.099 -0.165) 7.415 4.390 ( 1.016 -0.310 2.237) 2.476 4.571 ( -2.612 0.505 2.765) 3.837 4.616 ( -1.253 -0.152 2.529) 2.826 4.880 ( 2.435 -4.105 -14.888) 15.635 5.244 ( 6.147 6.650 -7.804) 11.955 5.434 ( -3.781 4.930 9.992) 11.766 5.522 ( 4.867 5.410 5.607) 9.186 5.830 ( 2.738 -2.583 -0.491) 3.796 5.854 ( -0.639 1.141 -2.039) 2.423 7.062 ( 2.467 -2.989 3.662) 5.332 7.528 ( 0.063 -3.534 -5.634) 6.651 7.677 ( -0.222 6.820 5.058) 8.494 8.271 ( -3.247 6.976 -9.903) 12.541 8.467 ( 2.522 -2.031 1.298) 3.488 8.513 ( -2.318 -3.898 0.370) 4.550 9.005 ( -0.255 -6.615 7.814) 10.241 9.200 ( -2.497 -5.365 -0.173) 5.920 9.597 ( -2.314 1.991 4.606) 5.526 9.754 ( -4.057 7.270 3.517) 9.037 9.834 ( -0.899 -4.300 -5.123) 6.748 9.892 ( 4.276 -0.663 -5.133) 6.714 10.199 ( 2.006 5.619 -8.018) 9.994 10.296 ( 1.452 10.036 -2.312) 10.400 10.498 ( -3.100 -4.102 4.279) 6.690 10.586 ( -1.826 1.169 10.456) 10.679 10.673 ( -4.329 -3.175 -1.201) 5.501 10.831 ( 3.644 -0.854 -1.283) 3.957 11.001 ( 7.370 -5.162 -4.008) 9.850 11.310 ( 0.609 2.298 -7.606) 7.969 11.955 ( 1.781 -2.676 1.019) 3.372 12.034 ( -9.305 -2.084 -1.775) 9.700 12.302 ( 6.248 -0.820 -2.836) 6.911 12.434 ( -5.136 8.047 -3.257) 10.087 12.542 ( 0.952 9.210 0.561) 9.276 12.630 ( 4.217 8.055 -3.598) 9.778 12.853 ( -1.548 -4.656 17.058) 17.750 12.974 ( -7.867 -10.505 6.879) 14.818 13.322 ( -7.317 -14.634 0.054) 16.361 13.469 ( 6.963 -13.299 6.871) 16.510 13.751 ( 0.189 0.305 1.445) 1.489 14.032 ( 0.250 0.615 -3.042) 3.113 14.363 ( 2.060 4.938 -1.609) 5.587 14.692 ( -1.162 7.079 -4.353) 8.391 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -5.899 -10.177 6.619) 13.497 1.595 ( -16.657 -6.188 -1.229) 17.812 1.719 ( -8.648 -3.224 5.150) 10.569 1.936 ( -4.022 -6.276 -4.355) 8.634 2.161 ( 3.310 -1.611 3.200) 4.877 2.283 ( 5.234 2.474 -2.479) 6.297 2.375 ( 1.501 1.682 7.056) 7.408 2.470 ( 2.783 0.869 0.817) 3.028 2.516 ( 3.627 0.661 2.114) 4.250 2.632 ( -1.803 2.238 -2.922) 4.099 2.746 ( 12.439 0.343 1.282) 12.509 2.807 ( -6.654 2.424 -2.020) 7.364 2.884 ( -11.223 4.301 1.638) 12.130 2.916 ( -1.376 1.120 0.108) 1.778 3.145 ( 1.072 3.768 1.935) 4.369 3.214 ( -3.083 -0.165 0.445) 3.120 3.345 ( 8.843 -1.440 -3.518) 9.626 3.367 ( 0.242 -0.775 -2.691) 2.811 3.587 ( 2.100 -4.693 4.129) 6.594 3.728 ( -2.325 -1.826 -4.091) 5.048 3.828 ( 2.486 3.562 -0.497) 4.372 3.833 ( 2.582 0.287 -1.813) 3.168 4.123 ( -10.635 -1.054 3.646) 11.292 4.413 ( -2.418 -2.218 2.070) 3.879 4.510 ( -0.587 0.424 -7.151) 7.188 4.625 ( 1.248 -5.760 -14.993) 16.110 4.706 ( 0.954 -5.243 8.832) 10.315 5.156 ( -2.611 0.495 -15.553) 15.779 5.601 ( -4.523 9.269 14.731) 17.982 5.762 ( 12.365 3.152 5.485) 13.889 5.846 ( -1.583 3.070 0.145) 3.458 5.877 ( 6.332 0.008 -1.017) 6.413 7.151 ( 2.750 0.294 7.089) 7.609 7.452 ( 2.514 0.461 -8.163) 8.554 7.779 ( -1.061 1.979 8.176) 8.479 8.139 ( -3.611 1.906 -10.843) 11.586 8.450 ( -4.493 -1.414 1.039) 4.824 8.488 ( 2.685 -2.651 -0.793) 3.856 9.042 ( 0.846 -3.386 5.473) 6.491 9.127 ( -2.623 -2.620 -0.188) 3.712 9.586 ( -1.594 -5.325 2.655) 6.159 9.671 ( -9.910 -0.694 -2.117) 10.158 9.808 ( -4.612 5.596 2.138) 7.561 9.919 ( 6.464 -0.793 -5.711) 8.662 10.228 ( 3.858 5.151 1.850) 6.697 10.358 ( -0.799 3.170 1.670) 3.672 10.504 ( 3.614 2.259 0.814) 4.339 10.585 ( -2.039 -2.346 -1.501) 3.452 10.711 ( -2.442 1.252 11.239) 11.569 10.895 ( 6.411 2.613 -3.778) 7.886 10.986 ( 1.711 -1.783 -2.567) 3.563 11.226 ( 0.192 -0.266 -10.861) 10.866 11.888 ( -8.349 -0.200 1.188) 8.436 11.975 ( 4.012 -3.275 -1.621) 5.426 12.313 ( -3.497 2.078 1.330) 4.280 12.413 ( 2.080 1.927 -3.274) 4.331 12.634 ( 1.570 6.338 1.561) 6.714 12.704 ( 1.463 6.562 -2.391) 7.136 12.856 ( -1.075 -10.105 3.368) 10.705 12.915 ( -5.418 -7.046 5.241) 10.318 13.145 ( -8.378 -6.532 6.825) 12.627 13.465 ( 4.437 -14.113 -3.763) 15.265 13.797 ( 0.520 0.425 5.135) 5.178 13.978 ( -1.502 2.049 -4.708) 5.350 14.446 ( 0.234 4.553 4.488) 6.397 14.668 ( 0.724 3.320 -5.966) 6.866 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -15.204 -5.925 2.312) 16.481 1.333 ( -7.690 -9.327 6.503) 13.727 1.697 ( -2.361 -2.640 5.533) 6.569 1.804 ( 0.016 -6.355 -3.741) 7.374 2.245 ( 2.316 1.882 3.159) 4.346 2.301 ( 2.749 1.878 -4.291) 5.431 2.475 ( -2.238 4.092 4.151) 6.244 2.536 ( 1.320 3.678 0.223) 3.914 2.572 ( -0.191 1.303 -1.353) 1.888 2.589 ( -0.637 1.863 -0.769) 2.114 2.688 ( -15.567 3.345 10.930) 19.313 2.849 ( -0.318 3.236 0.549) 3.298 2.899 ( 7.190 -1.455 -1.915) 7.581 2.959 ( 5.462 -0.565 1.882) 5.805 3.134 ( -3.146 0.679 -2.644) 4.165 3.280 ( 2.458 1.266 8.305) 8.753 3.314 ( 2.125 -5.987 -3.278) 7.149 3.380 ( 8.261 -1.031 -9.842) 12.891 3.609 ( -1.462 -1.319 -1.006) 2.211 3.630 ( -0.023 -2.744 -1.500) 3.127 3.869 ( 0.618 3.127 -0.869) 3.303 3.901 ( 5.028 5.584 -1.853) 7.739 4.060 ( -8.445 -0.118 10.092) 13.160 4.275 ( -0.411 -5.569 -9.827) 11.302 4.456 ( -1.484 -3.399 1.133) 3.878 4.494 ( -1.673 -2.180 -4.264) 5.073 4.797 ( -0.574 -6.435 11.577) 13.258 4.885 ( -6.746 -2.439 -14.967) 16.597 5.732 ( -6.724 8.135 8.017) 13.253 5.855 ( -2.502 4.700 1.593) 5.558 5.953 ( 8.613 -1.954 -1.602) 8.976 5.994 ( 12.472 2.204 -2.964) 13.008 7.275 ( -1.463 6.087 6.036) 8.696 7.451 ( 10.029 2.173 -7.397) 12.650 7.813 ( -11.030 0.441 5.092) 12.157 8.007 ( 4.395 -6.784 -4.038) 9.036 8.391 ( -5.754 0.796 1.944) 6.126 8.493 ( 3.779 -2.422 -1.853) 4.856 9.066 ( -2.492 2.132 0.558) 3.327 9.128 ( 4.989 -0.979 1.389) 5.271 9.481 ( -10.969 -2.280 -2.048) 11.389 9.555 ( 0.040 -9.767 4.937) 10.944 9.807 ( -4.347 5.216 2.111) 7.111 9.921 ( 2.906 -0.868 -2.615) 4.004 10.371 ( 0.386 0.916 4.922) 5.021 10.407 ( 2.118 0.626 1.434) 2.633 10.541 ( 1.330 1.771 1.807) 2.859 10.587 ( 3.560 5.845 -4.872) 8.401 10.801 ( -2.146 2.420 8.128) 8.747 10.922 ( 3.123 -1.926 -1.609) 4.006 11.016 ( 0.910 3.488 -0.213) 3.611 11.067 ( -2.360 -0.954 -10.115) 10.430 11.845 ( -2.755 0.816 4.933) 5.708 11.971 ( 5.297 -4.864 -3.929) 8.195 12.316 ( -3.197 1.549 4.124) 5.443 12.413 ( 2.371 -0.708 -3.239) 4.076 12.683 ( -1.690 -2.058 0.735) 2.763 12.710 ( -0.694 -4.009 -1.163) 4.232 12.776 ( -6.669 7.377 -0.346) 9.951 12.926 ( 8.838 -3.176 3.810) 10.135 13.098 ( -5.256 -3.479 6.417) 8.995 13.272 ( -2.781 -12.140 -11.844) 17.187 13.883 ( 0.478 1.985 6.654) 6.960 13.950 ( 1.162 3.263 -4.319) 5.536 14.487 ( -7.787 3.622 5.707) 10.312 14.665 ( 6.145 -1.442 -4.364) 7.674 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -0.000 -11.492 4.495) 12.340 1.793 ( 0.000 -11.147 -3.491) 11.681 1.988 ( 0.000 -5.574 -3.957) 6.836 2.028 ( 0.000 -2.143 -9.099) 9.348 2.137 ( -0.000 -2.734 3.943) 4.798 2.195 ( -0.000 0.517 10.506) 10.518 2.322 ( -0.000 -1.653 2.083) 2.659 2.369 ( -0.000 3.533 10.435) 11.017 2.452 ( -0.000 0.228 1.017) 1.042 2.526 ( -0.000 4.330 1.474) 4.574 2.654 ( 0.000 1.661 -3.857) 4.200 2.872 ( 0.000 4.481 -2.411) 5.088 2.986 ( 0.000 -3.144 -6.562) 7.276 2.987 ( 0.000 7.394 -2.579) 7.830 3.140 ( -0.000 2.329 2.806) 3.647 3.176 ( 0.000 2.436 -4.373) 5.006 3.351 ( 0.000 2.498 -2.773) 3.733 3.381 ( -0.000 -3.598 6.405) 7.346 3.558 ( -0.000 -4.605 5.164) 6.919 3.726 ( 0.000 1.590 -2.495) 2.958 3.808 ( -0.000 0.636 1.222) 1.378 3.816 ( 0.000 -1.896 -2.871) 3.440 4.303 ( -0.000 -1.038 -0.134) 1.047 4.419 ( -0.000 1.140 3.412) 3.597 4.538 ( 0.000 -6.653 -18.855) 19.994 4.593 ( 0.000 -2.146 -3.172) 3.829 4.693 ( -0.000 -5.486 4.838) 7.315 5.173 ( 0.000 4.175 -8.148) 9.155 5.559 ( -0.000 3.504 2.445) 4.272 5.675 ( -0.000 10.843 13.389) 17.229 5.783 ( -0.000 -2.210 -0.200) 2.219 5.869 ( -0.000 3.383 0.769) 3.469 7.093 ( -0.000 -1.340 7.610) 7.728 7.452 ( 0.000 0.753 -5.822) 5.871 7.771 ( -0.000 1.051 5.215) 5.320 8.211 ( 0.000 7.333 -13.956) 15.766 8.429 ( -0.000 -4.346 0.662) 4.396 8.512 ( -0.000 -2.126 1.127) 2.406 9.055 ( -0.000 -6.470 8.032) 10.314 9.193 ( -0.000 -1.855 0.702) 1.983 9.575 ( 0.000 -6.037 -3.020) 6.750 9.775 ( 0.000 -0.277 -6.402) 6.408 9.824 ( -0.000 -0.701 0.738) 1.018 9.970 ( -0.000 13.408 9.915) 16.676 10.098 ( 0.000 0.992 -9.611) 9.662 10.351 ( 0.000 14.152 -3.324) 14.537 10.519 ( -0.000 -5.260 1.510) 5.472 10.647 ( 0.000 -9.928 -2.943) 10.355 10.731 ( 0.000 -0.004 -1.229) 1.229 10.760 ( -0.000 2.083 13.526) 13.685 10.926 ( -0.000 0.128 0.319) 0.344 11.219 ( 0.000 2.385 -10.845) 11.104 11.920 ( 0.000 -2.749 -0.666) 2.828 12.134 ( -0.000 -0.686 1.273) 1.446 12.181 ( 0.000 0.972 -1.738) 1.991 12.499 ( 0.000 0.582 -5.134) 5.167 12.536 ( 0.000 10.947 -5.223) 12.129 12.666 ( 0.000 8.097 0.356) 8.105 12.978 ( -0.000 -9.106 9.391) 13.081 13.016 ( -0.000 -11.326 6.312) 12.967 13.315 ( -0.000 -9.169 7.791) 12.032 13.329 ( -0.000 -16.754 1.107) 16.790 13.765 ( -0.000 1.130 1.148) 1.611 14.011 ( 0.000 1.681 -3.620) 3.991 14.377 ( -0.000 3.897 1.017) 4.027 14.697 ( 0.000 6.213 -5.830) 8.520 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 0.145 -14.790 0.927) 14.820 1.596 ( -2.328 -12.746 -10.065) 16.407 1.845 ( -6.657 -4.178 -5.097) 9.368 1.887 ( -5.695 -2.489 -0.687) 6.253 2.187 ( 1.067 1.306 4.541) 4.844 2.277 ( -1.806 2.396 3.720) 4.780 2.418 ( 5.580 -1.577 2.033) 6.145 2.464 ( 1.703 0.532 1.179) 2.138 2.488 ( 2.114 1.103 5.858) 6.324 2.595 ( 3.329 1.234 -4.742) 5.924 2.675 ( 1.273 5.037 4.688) 6.998 2.848 ( 4.178 -3.584 -8.356) 10.006 2.909 ( -0.947 2.751 -3.802) 4.787 3.000 ( -3.338 4.675 -0.646) 5.780 3.118 ( 0.258 -1.077 -2.243) 2.501 3.231 ( 2.010 2.926 5.117) 6.228 3.333 ( 0.867 4.408 -6.848) 8.191 3.401 ( -9.119 1.325 8.261) 12.375 3.582 ( 0.842 -5.148 5.568) 7.630 3.688 ( -0.062 -3.035 -2.609) 4.003 3.810 ( 0.880 4.060 -0.449) 4.179 3.838 ( 0.323 2.887 0.243) 2.915 4.250 ( 0.750 -8.410 -16.813) 18.814 4.278 ( -3.839 -2.773 3.872) 6.117 4.463 ( 0.194 -0.708 3.669) 3.741 4.531 ( -0.949 -1.586 -3.908) 4.322 4.753 ( 1.506 -7.509 11.386) 13.722 5.050 ( -3.863 -0.803 -12.050) 12.679 5.649 ( 8.195 0.788 -1.110) 8.308 5.797 ( 3.324 -0.080 -0.040) 3.325 5.876 ( -1.556 12.251 6.780) 14.088 5.924 ( -2.519 6.116 4.648) 8.084 7.195 ( 3.247 -0.509 6.526) 7.307 7.408 ( -2.505 6.223 -3.267) 7.461 7.814 ( 3.461 -6.375 2.467) 7.662 8.104 ( -4.337 6.186 -8.774) 11.579 8.408 ( 2.251 -4.821 -1.062) 5.425 8.506 ( -1.953 0.267 1.538) 2.500 9.062 ( -0.719 -5.305 3.632) 6.469 9.172 ( -3.847 1.748 -0.006) 4.225 9.509 ( 2.620 -8.473 -1.024) 8.928 9.726 ( 2.173 -1.211 -8.058) 8.433 9.783 ( -3.204 -1.862 0.526) 3.742 9.954 ( -5.049 2.689 -3.091) 6.502 10.260 ( 5.755 10.739 8.008) 14.579 10.404 ( -0.654 7.941 -4.699) 9.251 10.496 ( 1.210 -1.414 1.165) 2.196 10.555 ( -1.202 -4.266 0.214) 4.438 10.763 ( 5.233 -0.175 -1.421) 5.425 10.898 ( -2.397 2.267 8.420) 9.044 10.958 ( 2.162 -0.723 3.577) 4.242 11.107 ( -0.455 0.666 -10.296) 10.328 11.887 ( 1.087 -2.033 -3.369) 4.082 12.039 ( -9.291 1.621 2.020) 9.645 12.292 ( 6.819 1.902 0.041) 7.079 12.406 ( -2.104 -0.713 -3.301) 3.979 12.606 ( 4.873 5.982 -2.402) 8.081 12.713 ( 1.400 2.473 -1.684) 3.303 12.869 ( -7.291 -12.413 3.443) 14.802 12.999 ( -5.284 1.468 1.227) 5.620 13.221 ( 4.478 -14.710 -4.604) 16.051 13.326 ( -6.896 -8.697 13.080) 17.155 13.821 ( 3.567 1.554 2.522) 4.636 13.964 ( -1.658 1.668 -4.560) 5.131 14.444 ( 5.559 -0.516 0.186) 5.586 14.669 ( -2.866 5.796 -3.266) 7.244 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -0.000 -18.147 -2.672) 18.342 1.350 ( 0.000 -16.022 -12.097) 20.076 1.769 ( 0.000 -1.491 -10.735) 10.838 1.882 ( 0.000 -4.956 -2.534) 5.566 2.240 ( -0.000 2.253 2.121) 3.095 2.363 ( -0.000 -3.914 0.146) 3.917 2.417 ( -0.000 0.788 5.666) 5.720 2.433 ( -0.000 -2.856 -0.432) 2.888 2.495 ( 0.000 2.723 -1.955) 3.352 2.504 ( 0.000 -14.941 -13.438) 20.095 2.571 ( 0.000 1.501 -0.566) 1.604 2.827 ( -0.000 7.927 7.683) 11.039 2.923 ( 0.000 3.798 -1.154) 3.969 3.075 ( 0.000 1.052 -3.480) 3.636 3.134 ( -0.000 8.816 3.544) 9.502 3.264 ( 0.000 4.144 -9.688) 10.537 3.299 ( -0.000 2.634 4.510) 5.222 3.592 ( -0.000 1.098 8.083) 8.157 3.598 ( -0.000 -4.580 5.011) 6.789 3.638 ( 0.000 -0.309 -1.840) 1.866 3.844 ( 0.000 7.784 0.600) 7.807 3.871 ( -0.000 0.249 1.555) 1.575 4.023 ( 0.000 -6.594 -8.213) 10.532 4.305 ( -0.000 -4.344 1.902) 4.742 4.491 ( 0.000 -1.622 -0.401) 1.671 4.516 ( -0.000 -2.309 6.630) 7.021 4.798 ( -0.000 -10.123 9.796) 14.087 4.949 ( 0.000 -3.839 -6.498) 7.548 5.552 ( 0.000 0.660 -6.676) 6.709 5.774 ( -0.000 -0.372 0.373) 0.527 6.000 ( -0.000 8.860 3.354) 9.473 6.100 ( 0.000 13.794 2.312) 13.986 7.199 ( -0.000 -0.696 -0.117) 0.705 7.522 ( -0.000 10.059 6.251) 11.843 7.693 ( 0.000 -9.701 -4.509) 10.698 8.130 ( 0.000 5.482 -2.558) 6.050 8.333 ( 0.000 -6.162 -1.365) 6.311 8.544 ( -0.000 2.213 1.252) 2.543 9.054 ( -0.000 -6.057 1.974) 6.370 9.219 ( 0.000 2.945 -1.548) 3.327 9.402 ( -0.000 -8.403 -1.161) 8.483 9.587 ( 0.000 0.361 -9.450) 9.457 9.808 ( -0.000 -6.503 1.742) 6.733 9.912 ( 0.000 -1.156 -5.768) 5.883 10.386 ( -0.000 7.009 1.551) 7.179 10.391 ( 0.000 5.576 -6.723) 8.735 10.516 ( -0.000 1.349 7.200) 7.326 10.546 ( 0.000 -2.512 -0.647) 2.594 10.743 ( 0.000 5.913 0.625) 5.946 10.958 ( -0.000 -1.255 3.149) 3.390 10.964 ( 0.000 2.557 -7.170) 7.612 11.080 ( -0.000 -5.572 9.820) 11.291 11.821 ( 0.000 0.469 -6.244) 6.262 12.190 ( -0.000 2.677 1.962) 3.319 12.238 ( 0.000 4.013 -1.230) 4.198 12.355 ( 0.000 -1.370 -0.244) 1.392 12.606 ( 0.000 7.440 -1.464) 7.583 12.675 ( -0.000 -4.507 -0.641) 4.552 12.881 ( -0.000 -8.460 2.009) 8.695 12.991 ( 0.000 -13.079 -7.144) 14.903 13.106 ( 0.000 9.918 0.410) 9.926 13.465 ( -0.000 -12.094 14.852) 19.153 13.806 ( 0.000 2.506 -1.637) 2.993 13.935 ( 0.000 0.189 -4.478) 4.482 14.350 ( 0.000 -4.662 -3.925) 6.095 14.728 ( 0.000 5.996 0.765) 6.045 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -0.000 0.000 20.426) 20.426 1.566 ( -0.000 0.000 20.426) 20.426 2.059 ( -0.000 -0.000 5.727) 5.727 2.059 ( -0.000 0.000 5.727) 5.727 2.223 ( -0.000 0.000 2.408) 2.408 2.324 ( 0.000 0.000 -1.744) 1.744 2.324 ( 0.000 0.000 -1.744) 1.744 2.375 ( 0.000 -0.000 -8.416) 8.416 2.540 ( 0.000 0.000 -0.663) 0.663 2.540 ( 0.000 -0.000 -0.663) 0.663 2.611 ( -0.000 0.000 12.440) 12.440 2.667 ( 0.000 -0.000 -6.073) 6.073 2.667 ( 0.000 0.000 -6.073) 6.073 2.847 ( 0.000 -0.000 -11.968) 11.968 3.240 ( -0.000 0.000 7.327) 7.327 3.417 ( -0.000 0.000 5.100) 5.100 3.438 ( 0.000 -0.000 -7.427) 7.427 3.438 ( 0.000 -0.000 -7.427) 7.427 3.713 ( 0.000 -0.000 -3.318) 3.318 3.713 ( 0.000 -0.000 -3.318) 3.318 3.879 ( 0.000 -0.000 -1.170) 1.170 3.879 ( 0.000 -0.000 -1.170) 1.170 4.358 ( -0.000 0.000 3.740) 3.740 4.358 ( -0.000 0.000 3.740) 3.740 4.470 ( -0.000 0.000 27.180) 27.180 4.522 ( -0.000 0.000 4.987) 4.987 4.681 ( 0.000 0.000 1.889) 1.889 4.681 ( -0.000 0.000 1.889) 1.889 5.343 ( 0.000 -0.000 -6.014) 6.014 5.883 ( -0.000 0.000 2.016) 2.016 5.895 ( 0.000 -0.000 -23.488) 23.488 5.982 ( 0.000 -0.000 -8.911) 8.911 7.231 ( 0.000 0.000 -0.048) 0.048 7.231 ( 0.000 0.000 -0.048) 0.048 8.002 ( 0.000 0.000 -3.057) 3.057 8.002 ( 0.000 -0.000 -3.057) 3.057 8.400 ( -0.000 0.000 7.026) 7.026 8.698 ( 0.000 -0.000 -0.239) 0.239 9.194 ( -0.000 0.000 5.549) 5.549 9.194 ( -0.000 0.000 5.549) 5.549 9.490 ( -0.000 -0.000 1.134) 1.134 9.490 ( -0.000 0.000 1.134) 1.134 10.009 ( -0.000 -0.000 2.091) 2.091 10.009 ( -0.000 -0.000 2.091) 2.091 10.139 ( 0.000 -0.000 -8.521) 8.521 10.139 ( 0.000 -0.000 -8.521) 8.521 10.513 ( 0.000 0.000 -0.676) 0.676 10.513 ( 0.000 -0.000 -0.676) 0.676 10.956 ( 0.000 0.000 0.094) 0.094 10.956 ( -0.000 0.000 0.094) 0.094 10.958 ( -0.000 0.000 0.058) 0.058 11.379 ( -0.000 0.000 1.333) 1.333 12.167 ( 0.000 -0.000 -7.722) 7.722 12.203 ( -0.000 0.000 1.104) 1.104 12.203 ( -0.000 0.000 1.104) 1.104 12.317 ( 0.000 -0.000 -3.170) 3.170 12.398 ( 0.000 0.000 -3.669) 3.669 12.398 ( 0.000 -0.000 -3.669) 3.669 12.495 ( -0.000 0.000 9.511) 9.511 13.218 ( -0.000 0.000 14.553) 14.553 13.218 ( -0.000 0.000 14.553) 14.553 13.781 ( 0.000 -0.000 -4.315) 4.315 13.997 ( 0.000 -0.000 -1.351) 1.351 14.110 ( 0.000 0.000 4.098) 4.098 14.110 ( -0.000 -0.000 4.098) 4.098 14.550 ( 0.000 -0.000 -10.419) 10.419 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( -4.498 -2.597 13.967) 14.901 1.777 ( -3.398 -1.962 16.002) 16.476 1.960 ( -8.952 -5.168 5.186) 11.564 2.060 ( -11.847 -6.840 0.705) 13.698 2.253 ( 5.311 3.066 0.224) 6.137 2.310 ( 4.419 2.552 2.235) 5.571 2.377 ( 3.803 2.195 -1.050) 4.515 2.391 ( 0.465 0.268 -1.176) 1.293 2.448 ( -3.266 -1.885 -4.837) 6.133 2.488 ( -0.139 -0.080 -0.136) 0.210 2.650 ( 5.000 2.887 -2.812) 6.421 2.726 ( -0.832 -0.481 -8.351) 8.406 2.731 ( 5.617 3.243 -3.018) 7.154 2.826 ( 9.553 5.515 8.013) 13.634 3.277 ( -3.665 -2.116 -4.329) 6.053 3.310 ( -4.011 -2.316 -9.640) 10.695 3.347 ( 2.298 1.327 1.474) 3.036 3.401 ( -10.572 -6.104 0.351) 12.212 3.584 ( 0.193 0.112 4.058) 4.065 3.798 ( -4.546 -2.625 1.112) 5.366 3.841 ( 6.151 3.551 -2.788) 7.630 3.897 ( 1.542 0.890 -3.186) 3.650 4.370 ( -0.885 -0.511 2.691) 2.879 4.425 ( -2.577 -1.488 5.358) 6.129 4.479 ( -2.818 -1.627 0.399) 3.278 4.539 ( -6.458 -3.728 0.784) 7.498 4.776 ( 3.147 1.817 19.162) 19.504 4.965 ( 16.438 9.490 0.936) 19.004 5.338 ( 3.204 1.850 -0.314) 3.713 5.594 ( -3.924 -2.266 -21.343) 21.818 5.891 ( -0.304 -0.176 0.099) 0.365 5.896 ( -0.280 -0.162 -6.240) 6.248 7.173 ( -1.798 -1.038 0.432) 2.121 7.354 ( 5.751 3.320 3.882) 7.692 7.797 ( -6.943 -4.008 -6.020) 10.026 8.102 ( 6.452 3.725 -5.386) 9.193 8.470 ( -0.264 -0.153 5.603) 5.611 8.655 ( -3.851 -2.223 -0.433) 4.467 9.158 ( -4.975 -2.872 5.742) 8.122 9.343 ( 2.525 1.458 6.955) 7.542 9.387 ( -5.792 -3.344 0.487) 6.705 9.607 ( 4.341 2.506 0.489) 5.037 9.965 ( 0.905 0.522 -1.466) 1.800 10.017 ( -1.509 -0.871 -7.521) 7.721 10.092 ( 4.516 2.607 -1.448) 5.412 10.096 ( 4.362 2.518 -10.598) 11.734 10.511 ( -1.734 -1.001 3.389) 3.936 10.534 ( -0.963 -0.556 4.851) 4.977 10.800 ( -8.756 -5.055 -1.104) 10.171 10.896 ( -3.037 -1.753 -1.135) 3.685 11.130 ( 9.673 5.585 -0.511) 11.181 11.315 ( -0.426 -0.246 -9.610) 9.623 12.095 ( 0.645 0.372 -2.561) 2.667 12.128 ( -7.088 -4.092 -0.529) 8.202 12.237 ( -2.818 -1.627 -1.636) 3.642 12.327 ( 6.507 3.757 -0.183) 7.516 12.373 ( 3.690 2.130 -0.827) 4.340 12.441 ( 3.957 2.284 -3.079) 5.509 12.681 ( -0.224 -0.129 20.330) 20.331 13.172 ( -13.273 -7.663 13.220) 20.240 13.519 ( 4.757 2.746 15.547) 16.489 13.745 ( -0.054 -0.031 -1.924) 1.925 13.833 ( -17.367 -10.027 0.972) 20.077 14.005 ( 3.837 2.215 -1.576) 4.703 14.376 ( 11.119 6.420 0.709) 12.859 14.423 ( -0.418 -0.242 -12.931) 12.940 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -13.917 -8.035 6.574) 17.362 1.717 ( -6.278 -3.625 7.695) 10.572 1.818 ( -15.169 -8.758 2.708) 17.724 1.980 ( -3.644 -2.104 10.666) 11.466 2.306 ( 0.997 0.575 -4.366) 4.515 2.350 ( 0.654 0.377 -4.852) 4.910 2.375 ( -2.021 -1.167 3.608) 4.296 2.414 ( 2.912 1.681 2.022) 3.924 2.437 ( 3.554 2.052 0.197) 4.108 2.575 ( 3.296 1.903 -5.682) 6.839 2.612 ( 2.951 1.704 2.127) 4.017 2.775 ( 5.819 3.359 2.152) 7.055 2.789 ( 5.528 3.192 -5.118) 8.182 3.031 ( -13.473 -7.779 -6.135) 16.723 3.079 ( 6.992 4.037 0.346) 8.081 3.161 ( 2.541 1.467 -4.994) 5.792 3.251 ( -6.614 -3.819 1.612) 7.805 3.431 ( 2.857 1.649 3.320) 4.680 3.667 ( 1.763 1.018 4.299) 4.757 3.732 ( -4.503 -2.600 2.685) 5.852 3.868 ( 1.296 0.748 -6.259) 6.436 3.871 ( 0.564 0.326 -3.358) 3.421 4.276 ( -9.684 -5.591 -0.957) 11.223 4.403 ( 1.390 0.802 2.620) 3.072 4.452 ( -3.565 -2.058 0.018) 4.116 4.594 ( 3.367 1.944 10.117) 10.838 4.943 ( 2.213 1.277 -6.171) 6.679 5.196 ( 10.480 6.051 -10.417) 15.967 5.351 ( -4.791 -2.766 0.352) 5.544 5.483 ( 8.816 5.090 8.435) 13.221 5.832 ( -0.388 -0.224 -3.923) 3.949 5.888 ( 1.285 0.742 -0.988) 1.782 7.167 ( -0.528 -0.305 1.991) 2.082 7.522 ( 5.015 2.896 7.557) 9.521 7.619 ( -2.792 -1.612 -8.896) 9.462 8.118 ( 2.938 1.697 -6.886) 7.676 8.515 ( -0.193 -0.112 3.182) 3.190 8.557 ( -5.787 -3.341 -0.521) 6.702 9.144 ( -3.440 -1.986 5.867) 7.085 9.287 ( -5.351 -3.089 0.210) 6.182 9.438 ( -0.760 -0.439 7.144) 7.197 9.630 ( -2.179 -1.258 0.116) 2.519 9.921 ( -1.349 -0.779 -4.131) 4.415 10.010 ( 3.790 2.188 -7.507) 8.690 10.078 ( 7.580 4.377 -4.853) 10.008 10.150 ( 5.113 2.952 -3.485) 6.856 10.535 ( -2.726 -1.574 8.273) 8.852 10.553 ( -3.489 -2.015 5.063) 6.471 10.670 ( -3.057 -1.765 0.214) 3.536 10.846 ( -0.978 -0.564 -0.415) 1.203 11.183 ( -0.777 -0.449 -11.036) 11.073 11.269 ( 7.795 4.501 -5.669) 10.638 11.958 ( -8.877 -5.125 -0.497) 10.262 12.108 ( 1.725 0.996 -0.216) 2.003 12.200 ( -0.801 -0.462 -0.602) 1.103 12.383 ( 0.146 0.084 -0.638) 0.660 12.441 ( 5.038 2.909 -2.317) 6.262 12.529 ( 8.010 4.624 -0.995) 9.302 12.900 ( -3.176 -1.834 22.389) 22.687 13.056 ( -12.397 -7.158 10.274) 17.620 13.494 ( -16.237 -9.375 -3.456) 19.065 13.692 ( -0.419 -0.242 8.414) 8.428 13.753 ( -0.594 -0.343 2.941) 3.020 14.139 ( 7.543 4.355 4.930) 10.008 14.223 ( -4.143 -2.392 -15.284) 16.015 14.539 ( 8.001 4.620 -3.065) 9.734 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -15.028 -8.677 8.804) 19.458 1.537 ( -16.861 -9.734 0.706) 19.482 1.707 ( -4.532 -2.617 9.327) 10.695 1.957 ( -6.412 -3.702 3.599) 8.232 2.247 ( -1.136 -0.656 -2.111) 2.486 2.383 ( -1.053 -0.608 2.110) 2.436 2.388 ( 4.269 2.465 1.808) 5.250 2.448 ( 1.071 0.619 -1.557) 1.989 2.506 ( -0.512 -0.296 -5.556) 5.587 2.524 ( 3.992 2.305 0.480) 4.634 2.684 ( -14.976 -8.647 4.810) 17.950 2.805 ( 4.885 2.820 3.167) 6.469 2.814 ( 4.592 2.651 -7.542) 9.220 2.951 ( 5.352 3.090 5.761) 8.449 3.062 ( 4.225 2.439 -5.878) 7.638 3.183 ( -2.940 -1.697 3.189) 4.658 3.278 ( 5.391 3.113 -2.525) 6.718 3.550 ( 5.199 3.002 4.263) 7.363 3.684 ( -3.987 -2.302 2.141) 5.078 3.691 ( 0.055 0.032 -5.856) 5.856 3.816 ( -0.345 -0.199 -4.446) 4.464 3.842 ( 1.292 0.746 0.027) 1.492 4.105 ( -8.180 -4.723 1.493) 9.563 4.389 ( -3.646 -2.105 0.071) 4.211 4.465 ( 1.655 0.956 1.990) 2.759 4.732 ( -3.303 -1.907 -19.365) 19.737 4.780 ( 1.447 0.835 12.790) 12.898 5.122 ( -0.821 -0.474 -16.237) 16.265 5.427 ( 0.143 0.083 12.551) 12.552 5.791 ( 13.430 7.754 5.086) 16.320 5.794 ( -0.447 -0.258 -1.615) 1.695 5.939 ( 5.064 2.924 -0.187) 5.851 7.189 ( -0.760 -0.439 3.541) 3.648 7.507 ( 3.137 1.811 -10.592) 11.195 7.685 ( 0.595 0.344 9.625) 9.649 8.082 ( 1.990 1.149 -5.507) 5.967 8.438 ( -6.245 -3.606 -0.133) 7.213 8.534 ( 0.056 0.032 0.602) 0.605 9.154 ( -2.342 -1.352 2.992) 4.033 9.190 ( -3.746 -2.163 0.008) 4.326 9.490 ( -1.941 -1.120 6.267) 6.656 9.547 ( -6.121 -3.534 1.384) 7.203 9.885 ( -0.877 -0.507 1.483) 1.796 9.926 ( -1.961 -1.132 -6.463) 6.849 10.232 ( 6.038 3.486 0.598) 6.998 10.242 ( 10.256 5.921 -0.995) 11.884 10.543 ( 0.309 0.178 -0.909) 0.977 10.571 ( -3.510 -2.026 6.780) 7.899 10.671 ( 0.751 0.434 2.270) 2.430 10.862 ( 1.412 0.815 3.180) 3.574 11.050 ( -1.276 -0.737 -8.588) 8.713 11.257 ( 1.000 0.577 -11.656) 11.713 11.823 ( -6.168 -3.561 3.034) 7.741 12.156 ( 2.423 1.399 2.302) 3.623 12.185 ( 0.307 0.177 -1.238) 1.288 12.369 ( -1.093 -0.631 0.671) 1.430 12.508 ( 5.388 3.111 -2.519) 6.712 12.662 ( 5.436 3.138 -0.484) 6.295 12.975 ( -5.128 -2.961 5.993) 8.425 13.031 ( -7.326 -4.230 16.928) 18.924 13.168 ( -12.459 -7.193 -4.856) 15.183 13.749 ( 0.362 0.209 3.794) 3.817 13.753 ( -4.278 -2.470 -1.540) 5.174 13.961 ( -4.265 -2.463 -10.418) 11.524 14.316 ( 2.221 1.282 6.842) 7.307 14.631 ( 6.993 4.037 -3.797) 8.923 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( -0.000 -12.903 9.277) 15.892 2.024 ( -0.000 2.674 15.517) 15.746 2.056 ( -0.000 -5.954 2.899) 6.622 2.182 ( 0.000 -1.825 -1.773) 2.544 2.215 ( -0.000 -4.076 3.460) 5.346 2.234 ( -0.000 -1.458 5.059) 5.264 2.345 ( -0.000 4.292 2.774) 5.110 2.355 ( 0.000 -7.458 -5.986) 9.563 2.440 ( -0.000 -8.818 -0.436) 8.829 2.448 ( 0.000 4.817 -0.527) 4.846 2.623 ( 0.000 0.804 -4.591) 4.661 2.648 ( 0.000 7.966 -0.796) 8.006 2.763 ( 0.000 9.054 -2.333) 9.350 2.875 ( -0.000 9.304 2.848) 9.730 3.171 ( 0.000 -2.559 -9.164) 9.515 3.206 ( 0.000 -0.884 -12.731) 12.761 3.386 ( -0.000 -1.287 5.663) 5.808 3.519 ( -0.000 -0.002 3.052) 3.052 3.534 ( -0.000 -9.056 3.100) 9.572 3.791 ( 0.000 -2.154 -0.388) 2.188 3.842 ( 0.000 -0.950 -3.804) 3.920 3.862 ( 0.000 6.340 -0.195) 6.343 4.372 ( -0.000 -7.486 2.901) 8.029 4.424 ( 0.000 -5.092 -1.025) 5.194 4.523 ( -0.000 4.417 6.391) 7.769 4.659 ( 0.000 1.128 -1.854) 2.170 4.849 ( 0.000 6.007 -2.341) 6.448 4.929 ( 0.000 8.146 0.009) 8.146 5.364 ( -0.000 3.692 4.292) 5.661 5.434 ( 0.000 -1.291 -5.807) 5.949 5.836 ( 0.000 0.553 -4.549) 4.583 5.878 ( 0.000 -1.559 -1.281) 2.018 7.170 ( -0.000 -6.851 4.599) 8.252 7.441 ( -0.000 10.476 6.294) 12.221 7.698 ( 0.000 -9.373 -8.329) 12.539 8.040 ( 0.000 11.363 -10.069) 15.182 8.521 ( -0.000 -2.277 4.642) 5.171 8.650 ( -0.000 -4.328 -0.504) 4.357 9.208 ( -0.000 -8.649 7.309) 11.324 9.389 ( -0.000 -7.333 0.323) 7.340 9.463 ( -0.000 8.044 7.550) 11.032 9.623 ( 0.000 6.804 0.706) 6.840 9.890 ( 0.000 -3.383 -4.290) 5.464 9.932 ( 0.000 -2.382 -8.902) 9.215 9.992 ( 0.000 6.220 -6.082) 8.699 10.075 ( 0.000 7.335 -5.549) 9.197 10.588 ( -0.000 -0.580 8.559) 8.579 10.593 ( -0.000 -1.385 5.924) 6.083 10.809 ( -0.000 -5.597 -0.737) 5.645 10.952 ( 0.000 0.471 -2.689) 2.730 10.966 ( 0.000 -3.325 -4.838) 5.871 11.213 ( 0.000 4.254 -11.085) 11.873 12.040 ( -0.000 -4.404 1.095) 4.538 12.228 ( -0.000 -0.812 -0.003) 0.812 12.230 ( 0.000 -1.514 -3.033) 3.390 12.282 ( 0.000 1.666 -2.037) 2.631 12.324 ( -0.000 5.867 1.942) 6.180 12.443 ( 0.000 6.662 -1.977) 6.949 12.945 ( -0.000 -1.775 24.960) 25.023 13.352 ( -0.000 -13.625 12.267) 18.333 13.646 ( -0.000 -2.095 14.066) 14.221 13.738 ( -0.000 0.431 0.621) 0.755 13.831 ( -0.000 -18.643 -2.275) 18.781 13.966 ( 0.000 2.355 -3.139) 3.925 14.226 ( 0.000 3.001 -9.649) 10.105 14.422 ( 0.000 14.781 -6.662) 16.213 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -2.511 -12.474 8.233) 15.156 1.934 ( -11.329 -5.650 3.368) 13.100 2.011 ( -13.383 -4.886 0.771) 14.268 2.135 ( -4.970 -2.211 0.781) 5.495 2.208 ( 5.278 -5.091 0.936) 7.392 2.265 ( -1.080 -4.809 3.104) 5.824 2.353 ( 2.764 -3.076 3.272) 5.273 2.419 ( 2.242 1.015 0.391) 2.492 2.447 ( 3.699 0.469 2.895) 4.720 2.512 ( 6.557 2.911 0.361) 7.183 2.601 ( 1.961 2.297 -1.828) 3.530 2.700 ( -0.598 6.566 -3.375) 7.407 2.806 ( 1.034 6.793 0.697) 6.907 3.027 ( 4.688 3.534 -2.631) 6.434 3.037 ( -2.396 2.097 -7.551) 8.195 3.078 ( 0.839 3.306 -5.197) 6.217 3.384 ( -10.613 -2.915 3.542) 11.562 3.428 ( 2.043 -3.464 2.614) 4.796 3.649 ( 6.161 -2.585 3.298) 7.451 3.764 ( -0.513 -1.495 -4.356) 4.634 3.787 ( -1.029 -1.900 1.402) 2.576 3.875 ( -1.479 1.673 -2.567) 3.402 4.308 ( -4.005 -6.228 2.298) 7.753 4.423 ( 1.099 -0.327 2.117) 2.408 4.545 ( -8.295 1.543 -2.223) 8.725 4.659 ( 4.390 1.549 4.316) 6.348 4.780 ( 0.266 -2.354 -11.192) 11.440 5.020 ( 6.755 8.586 -8.751) 13.997 5.467 ( -1.569 3.922 8.305) 9.317 5.493 ( 5.950 4.903 5.230) 9.316 5.806 ( -0.299 1.359 -1.835) 2.303 5.852 ( 1.276 -1.242 -1.888) 2.596 7.190 ( 0.425 -5.038 6.986) 8.624 7.513 ( -2.175 -5.289 -9.879) 11.415 7.625 ( 1.963 8.767 9.341) 12.961 8.016 ( 2.431 8.058 -11.817) 14.508 8.538 ( -0.078 -3.128 2.588) 4.061 8.584 ( -3.186 -4.291 -0.461) 5.364 9.205 ( -2.103 -7.538 6.331) 10.066 9.303 ( -3.392 -6.733 -0.231) 7.543 9.595 ( -2.898 7.258 7.295) 10.691 9.678 ( -1.411 3.999 0.987) 4.354 9.835 ( 1.264 -2.953 -5.043) 5.979 9.864 ( 6.024 -2.501 -4.552) 7.954 10.008 ( 1.737 9.072 -3.687) 9.945 10.090 ( 4.085 7.597 -5.950) 10.479 10.619 ( -2.070 -4.223 4.462) 6.483 10.682 ( -4.194 -0.218 6.367) 7.627 10.712 ( -3.887 -1.499 2.637) 4.930 10.848 ( -0.183 -1.755 -0.217) 1.777 11.005 ( 6.460 -2.913 -6.737) 9.778 11.147 ( 2.389 4.840 -10.013) 11.375 12.032 ( -0.883 -4.591 1.925) 5.056 12.069 ( -6.237 -3.676 -0.560) 7.261 12.272 ( -3.076 5.118 -0.843) 6.031 12.309 ( 6.484 -0.684 -1.862) 6.781 12.424 ( 2.425 6.387 1.401) 6.973 12.485 ( 2.837 6.230 -2.319) 7.227 13.168 ( -2.809 -6.493 20.667) 21.844 13.267 ( -10.997 -12.822 10.185) 19.725 13.548 ( -11.705 -13.134 -3.392) 17.917 13.711 ( 1.909 -8.832 1.952) 9.244 13.785 ( 2.054 -1.437 3.172) 4.043 13.982 ( 3.390 -1.946 -7.353) 8.327 14.226 ( 3.091 10.525 0.705) 10.992 14.473 ( 2.556 10.954 -7.036) 13.268 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -11.773 -9.699 3.016) 15.549 1.710 ( -10.139 -10.110 2.812) 14.591 1.849 ( -7.561 -3.724 6.886) 10.883 1.996 ( -2.496 -7.332 -4.408) 8.911 2.229 ( -1.595 -1.174 -0.838) 2.151 2.272 ( 4.222 -5.385 1.099) 6.930 2.406 ( 1.286 2.029 1.802) 3.003 2.451 ( 2.375 0.572 -0.687) 2.538 2.523 ( -0.475 3.514 -0.472) 3.577 2.539 ( -2.366 4.454 1.112) 5.164 2.676 ( 1.585 4.800 -7.942) 9.414 2.752 ( 10.314 1.375 2.830) 10.783 2.878 ( -6.081 -0.536 0.704) 6.145 2.914 ( 3.915 0.516 2.358) 4.599 3.072 ( -1.372 8.001 2.177) 8.404 3.185 ( 6.442 4.209 -3.283) 8.366 3.284 ( -6.473 -0.345 3.556) 7.393 3.452 ( 6.511 -7.561 -2.266) 10.231 3.675 ( -3.038 3.164 -2.847) 5.230 3.712 ( -0.245 -4.413 1.536) 4.679 3.789 ( -1.074 -0.808 -0.119) 1.350 3.822 ( 0.969 -0.419 -2.167) 2.410 4.241 ( -8.064 -4.330 9.639) 13.292 4.404 ( -2.105 -0.656 -8.214) 8.505 4.487 ( -0.042 -0.070 3.420) 3.421 4.560 ( -0.319 -3.990 -8.889) 9.748 4.880 ( 3.533 0.172 11.626) 12.152 4.975 ( -0.904 1.588 -12.726) 12.857 5.576 ( -1.652 7.373 5.771) 9.507 5.703 ( 11.272 5.955 0.489) 12.757 5.802 ( -1.344 1.940 0.274) 2.376 5.869 ( 4.665 0.347 -1.879) 5.041 7.247 ( -1.262 -1.664 6.541) 6.867 7.356 ( 1.482 -1.433 -9.442) 9.664 7.826 ( 0.006 5.040 10.816) 11.933 7.978 ( 4.156 3.424 -8.948) 10.443 8.492 ( -5.081 -2.632 -0.121) 5.724 8.528 ( -0.007 -2.711 0.050) 2.712 9.173 ( -1.781 -6.165 2.954) 7.065 9.192 ( -3.103 -5.579 -1.848) 6.646 9.629 ( -8.253 3.218 0.527) 8.873 9.672 ( -4.351 2.034 6.612) 8.172 9.804 ( 2.884 -3.927 -1.545) 5.111 9.893 ( 6.151 -2.042 -2.444) 6.927 10.130 ( 6.131 11.107 -0.327) 12.691 10.192 ( 7.998 8.160 -2.367) 11.669 10.568 ( -4.043 -3.263 1.922) 5.539 10.615 ( -1.257 -4.798 -0.581) 4.994 10.758 ( -4.724 3.707 4.662) 7.602 10.880 ( 3.734 -1.602 1.362) 4.285 10.988 ( -0.123 1.002 0.584) 1.167 11.094 ( 2.908 0.742 -11.105) 11.503 11.929 ( -7.200 -1.954 2.389) 7.834 12.046 ( 4.143 -6.828 -0.894) 8.037 12.270 ( -3.186 5.860 0.805) 6.719 12.363 ( 4.347 -0.437 -0.796) 4.441 12.503 ( -0.253 8.632 0.932) 8.686 12.596 ( 7.941 4.655 -0.755) 9.235 13.083 ( -8.986 -11.513 5.164) 15.491 13.144 ( -8.255 -15.078 -1.505) 17.255 13.342 ( -12.387 -3.511 11.478) 17.248 13.608 ( 0.932 -12.476 -10.622) 16.412 13.836 ( -2.826 2.896 0.781) 4.121 13.894 ( 2.090 -0.052 -1.888) 2.817 14.412 ( 0.671 7.218 5.659) 9.197 14.522 ( 7.344 5.398 -4.363) 10.105 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -0.000 -14.023 7.726) 16.010 1.953 ( 0.000 -13.626 -6.261) 14.995 1.977 ( 0.000 -4.721 -8.489) 9.713 2.058 ( -0.000 -5.483 0.918) 5.560 2.261 ( -0.000 -7.411 0.616) 7.437 2.318 ( -0.000 -0.142 9.810) 9.811 2.370 ( -0.000 -0.364 3.686) 3.704 2.403 ( -0.000 2.367 0.759) 2.485 2.459 ( -0.000 0.696 1.520) 1.672 2.488 ( -0.000 1.636 4.051) 4.369 2.566 ( 0.000 4.534 -2.897) 5.381 2.755 ( 0.000 6.647 -2.143) 6.984 2.877 ( -0.000 4.643 3.084) 5.574 2.934 ( 0.000 0.487 -6.072) 6.092 3.010 ( 0.000 7.136 -6.593) 9.715 3.093 ( 0.000 6.851 0.595) 6.877 3.365 ( 0.000 -7.096 -2.885) 7.660 3.542 ( -0.000 -5.257 7.965) 9.544 3.558 ( 0.000 3.389 -2.107) 3.990 3.759 ( -0.000 -4.165 2.477) 4.846 3.791 ( 0.000 2.772 0.082) 2.773 3.845 ( 0.000 -3.264 -3.202) 4.572 4.347 ( -0.000 -1.911 4.422) 4.817 4.449 ( -0.000 0.431 4.151) 4.173 4.462 ( 0.000 -8.355 -14.615) 16.834 4.594 ( 0.000 -2.284 -1.999) 3.035 4.820 ( -0.000 2.282 9.753) 10.017 4.954 ( 0.000 9.311 -9.453) 13.268 5.522 ( -0.000 3.234 1.548) 3.585 5.602 ( -0.000 9.206 3.640) 9.899 5.805 ( 0.000 -1.362 -1.945) 2.374 5.826 ( -0.000 2.947 1.708) 3.406 7.243 ( -0.000 -4.937 9.847) 11.015 7.390 ( 0.000 -2.952 -8.302) 8.811 7.785 ( -0.000 6.596 8.651) 10.878 7.922 ( 0.000 9.116 -12.915) 15.809 8.526 ( -0.000 -5.457 1.629) 5.695 8.569 ( -0.000 -3.562 -0.257) 3.571 9.229 ( -0.000 -6.305 4.395) 7.685 9.276 ( -0.000 -6.944 -0.102) 6.945 9.626 ( 0.000 -2.301 -2.436) 3.351 9.720 ( 0.000 -1.471 -5.596) 5.786 9.809 ( -0.000 4.112 1.789) 4.484 9.869 ( -0.000 10.079 8.006) 12.872 9.979 ( 0.000 2.287 -6.392) 6.789 10.091 ( 0.000 12.098 -2.070) 12.273 10.620 ( -0.000 -5.582 0.797) 5.639 10.732 ( 0.000 -2.022 -1.604) 2.581 10.742 ( 0.000 -6.166 -3.425) 7.053 10.866 ( -0.000 2.801 10.130) 10.511 10.931 ( -0.000 0.656 1.863) 1.975 11.057 ( 0.000 3.566 -8.036) 8.792 11.989 ( -0.000 -6.405 -0.316) 6.413 12.158 ( 0.000 0.123 -1.670) 1.675 12.175 ( -0.000 -2.483 0.830) 2.618 12.363 ( 0.000 7.034 0.573) 7.058 12.420 ( 0.000 2.785 -2.486) 3.733 12.521 ( 0.000 8.771 -0.162) 8.773 13.266 ( -0.000 -14.475 6.501) 15.868 13.309 ( -0.000 -17.751 3.518) 18.096 13.537 ( 0.000 -13.085 -9.860) 16.384 13.606 ( -0.000 -8.539 14.107) 16.490 13.760 ( -0.000 0.437 0.862) 0.966 13.928 ( 0.000 2.695 -4.264) 5.045 14.307 ( -0.000 8.319 4.557) 9.485 14.464 ( 0.000 12.067 -8.269) 14.628 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -0.000 0.000 6.475) 6.475 2.042 ( -0.000 0.000 6.475) 6.475 2.186 ( 0.000 -0.000 -0.806) 0.806 2.186 ( 0.000 0.000 -0.806) 0.806 2.303 ( -0.000 0.000 3.922) 3.922 2.303 ( -0.000 0.000 3.922) 3.922 2.321 ( -0.000 0.000 4.393) 4.393 2.393 ( -0.000 0.000 8.847) 8.847 2.446 ( 0.000 0.000 -3.630) 3.630 2.446 ( 0.000 0.000 -3.630) 3.630 2.550 ( 0.000 -0.000 -5.807) 5.807 2.678 ( -0.000 0.000 6.971) 6.971 2.678 ( -0.000 0.000 6.971) 6.971 2.764 ( 0.000 -0.000 -4.559) 4.559 3.061 ( 0.000 -0.000 -12.964) 12.964 3.061 ( 0.000 -0.000 -12.964) 12.964 3.465 ( -0.000 0.000 5.732) 5.732 3.559 ( -0.000 0.000 1.309) 1.309 3.709 ( -0.000 0.000 2.338) 2.338 3.709 ( -0.000 -0.000 2.338) 2.338 3.814 ( 0.000 -0.000 -3.036) 3.036 3.814 ( 0.000 0.000 -3.036) 3.036 4.502 ( -0.000 -0.000 4.749) 4.749 4.502 ( -0.000 -0.000 4.749) 4.749 4.533 ( -0.000 0.000 0.564) 0.564 4.653 ( 0.000 0.000 -3.395) 3.395 4.653 ( 0.000 -0.000 -3.395) 3.395 4.814 ( 0.000 -0.000 -12.421) 12.421 5.395 ( -0.000 0.000 5.929) 5.929 5.442 ( -0.000 0.000 3.881) 3.881 5.791 ( 0.000 -0.000 -2.112) 2.112 5.864 ( 0.000 -0.000 -3.036) 3.036 7.371 ( -0.000 0.000 8.664) 8.664 7.371 ( -0.000 0.000 8.664) 8.664 7.743 ( 0.000 -0.000 -11.355) 11.355 7.743 ( 0.000 0.000 -11.355) 11.355 8.592 ( -0.000 0.000 4.077) 4.077 8.677 ( 0.000 -0.000 -1.222) 1.222 9.415 ( -0.000 0.000 6.212) 6.212 9.415 ( -0.000 0.000 6.212) 6.212 9.513 ( 0.000 0.000 0.212) 0.212 9.513 ( -0.000 -0.000 0.212) 0.212 9.867 ( 0.000 0.000 -4.472) 4.472 9.867 ( 0.000 -0.000 -4.472) 4.472 9.916 ( 0.000 0.000 -5.269) 5.269 9.916 ( 0.000 0.000 -5.269) 5.269 10.683 ( -0.000 0.000 7.655) 7.655 10.683 ( -0.000 0.000 7.655) 7.655 10.898 ( 0.000 -0.000 -1.556) 1.556 10.899 ( 0.000 0.000 -4.233) 4.233 10.899 ( 0.000 0.000 -4.233) 4.233 11.039 ( 0.000 -0.000 -10.682) 10.682 12.096 ( -0.000 0.000 3.060) 3.060 12.228 ( 0.000 -0.000 -3.322) 3.322 12.261 ( -0.000 0.000 1.926) 1.926 12.261 ( -0.000 -0.000 1.926) 1.926 12.319 ( 0.000 0.000 -1.588) 1.588 12.319 ( 0.000 -0.000 -1.588) 1.588 13.258 ( -0.000 0.000 26.260) 26.260 13.730 ( -0.000 0.000 14.073) 14.073 13.730 ( -0.000 0.000 14.073) 14.073 13.744 ( -0.000 0.000 1.864) 1.864 13.876 ( 0.000 -0.000 -4.788) 4.788 14.046 ( 0.000 -0.000 -19.359) 19.359 14.081 ( 0.000 -0.000 -5.901) 5.901 14.081 ( 0.000 -0.000 -5.901) 5.901 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.09e-04 3.09e-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 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -7.087 -4.091 6.075) 10.191 2.047 ( -7.930 -4.579 -6.519) 11.241 2.067 ( -8.254 -4.765 6.307) 11.429 2.166 ( -2.223 -1.283 -2.335) 3.470 2.334 ( -4.403 -2.542 6.711) 8.420 2.341 ( -0.434 -0.251 3.320) 3.357 2.366 ( 1.988 1.148 -1.615) 2.806 2.421 ( 0.211 0.122 -4.805) 4.812 2.441 ( 4.715 2.722 3.727) 6.598 2.466 ( 1.176 0.679 -2.448) 2.800 2.589 ( -4.428 -2.557 -5.940) 7.837 2.602 ( 5.075 2.930 6.008) 8.393 2.799 ( 2.860 1.651 10.183) 10.705 2.915 ( 3.704 2.139 -5.299) 6.810 2.935 ( 6.964 4.021 -3.607) 8.813 2.944 ( 1.855 1.071 -8.434) 8.702 3.478 ( -7.767 -4.484 1.288) 9.060 3.508 ( -0.634 -0.366 3.676) 3.748 3.696 ( -2.663 -1.537 -1.969) 3.651 3.736 ( 1.205 0.696 -1.701) 2.197 3.805 ( 1.333 0.770 -0.490) 1.616 3.825 ( 1.442 0.833 1.260) 2.088 4.447 ( -4.520 -2.610 -0.768) 5.275 4.480 ( -6.700 -3.868 6.261) 9.953 4.499 ( -3.342 -1.929 -1.644) 4.194 4.666 ( -1.228 -0.709 -9.725) 9.827 4.696 ( 8.024 4.633 7.702) 12.048 4.804 ( 9.975 5.759 -7.000) 13.479 5.487 ( 3.842 2.218 3.501) 5.652 5.488 ( 1.094 0.632 1.645) 2.074 5.791 ( 0.014 0.008 1.497) 1.497 5.827 ( 0.498 0.288 -3.314) 3.363 7.358 ( -5.275 -3.045 9.576) 11.349 7.470 ( -6.588 -3.803 -11.407) 13.711 7.630 ( 7.664 4.425 11.805) 14.754 7.771 ( 8.435 4.870 -11.836) 15.328 8.606 ( -2.303 -1.330 2.444) 3.612 8.625 ( -3.449 -1.991 -1.671) 4.318 9.360 ( -6.213 -3.587 3.142) 7.832 9.385 ( -6.028 -3.480 -1.352) 7.090 9.570 ( 3.100 1.790 4.907) 6.074 9.636 ( 6.272 3.621 0.305) 7.248 9.815 ( -0.287 -0.165 -3.457) 3.473 9.836 ( 1.461 0.843 -3.901) 4.250 9.888 ( 2.189 1.264 2.029) 3.241 9.947 ( 5.938 3.429 -3.604) 7.746 10.726 ( -3.748 -2.164 2.931) 5.227 10.747 ( -4.305 -2.485 -0.724) 5.023 10.764 ( -2.190 -1.264 6.664) 7.127 10.872 ( 0.940 0.543 0.237) 1.111 10.960 ( 1.091 0.630 -6.423) 6.545 10.961 ( 5.547 3.203 -4.782) 7.994 12.113 ( -6.809 -3.931 -1.138) 7.944 12.131 ( -0.266 -0.154 3.415) 3.428 12.224 ( -2.564 -1.480 0.217) 2.968 12.300 ( 3.101 1.790 -2.578) 4.412 12.361 ( 2.880 1.663 0.493) 3.362 12.386 ( 6.290 3.631 0.122) 7.264 13.499 ( -4.619 -2.667 22.226) 22.857 13.559 ( -16.813 -9.707 4.899) 20.022 13.651 ( -13.596 -7.850 -6.002) 16.808 13.789 ( -1.796 -1.037 -1.773) 2.728 13.838 ( -1.038 -0.599 -2.158) 2.468 13.878 ( -0.189 -0.109 -12.364) 12.366 14.126 ( 12.393 7.155 10.511) 17.755 14.227 ( 11.301 6.525 -8.542) 15.596 =================== 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 3/22638 10.0 518.981 518.981 654.213 0.000 -0.000 0.000 3/22638 20.0 101.292 101.292 115.967 0.000 -0.000 0.000 3/22638 30.0 43.324 43.324 48.954 0.000 -0.000 0.000 3/22638 40.0 25.746 25.746 29.472 0.000 -0.000 0.000 3/22638 50.0 17.849 17.849 20.957 0.000 -0.000 0.000 3/22638 60.0 13.455 13.455 16.263 0.000 -0.000 0.000 3/22638 70.0 10.688 10.688 13.283 0.000 -0.000 0.000 3/22638 80.0 8.805 8.805 11.214 0.000 -0.000 0.000 3/22638 90.0 7.453 7.453 9.692 0.000 -0.000 0.000 3/22638 100.0 6.444 6.444 8.526 0.000 -0.000 0.000 3/22638 110.0 5.667 5.667 7.606 0.000 -0.000 0.000 3/22638 120.0 5.054 5.054 6.864 0.000 -0.000 0.000 3/22638 130.0 4.560 4.560 6.253 0.000 -0.000 0.000 3/22638 140.0 4.155 4.155 5.743 0.000 -0.000 0.000 3/22638 150.0 3.816 3.816 5.311 0.000 -0.000 0.000 3/22638 160.0 3.530 3.530 4.940 0.000 -0.000 0.000 3/22638 170.0 3.285 3.285 4.619 0.000 -0.000 0.000 3/22638 180.0 3.073 3.073 4.338 0.000 -0.000 0.000 3/22638 190.0 2.887 2.887 4.090 0.000 -0.000 0.000 3/22638 200.0 2.724 2.724 3.869 0.000 -0.000 0.000 3/22638 210.0 2.578 2.578 3.672 0.000 -0.000 0.000 3/22638 220.0 2.448 2.448 3.494 0.000 -0.000 0.000 3/22638 230.0 2.331 2.331 3.334 0.000 -0.000 0.000 3/22638 240.0 2.225 2.225 3.187 0.000 -0.000 0.000 3/22638 250.0 2.128 2.128 3.054 0.000 -0.000 0.000 3/22638 260.0 2.040 2.040 2.931 0.000 -0.000 0.000 3/22638 270.0 1.959 1.959 2.818 0.000 -0.000 0.000 3/22638 280.0 1.885 1.885 2.714 0.000 -0.000 0.000 3/22638 290.0 1.816 1.816 2.617 0.000 -0.000 0.000 3/22638 300.0 1.752 1.752 2.527 0.000 -0.000 0.000 3/22638 310.0 1.692 1.692 2.443 0.000 -0.000 0.000 3/22638 320.0 1.637 1.637 2.365 0.000 -0.000 0.000 3/22638 330.0 1.585 1.585 2.291 0.000 -0.000 0.000 3/22638 340.0 1.536 1.536 2.222 0.000 -0.000 0.000 3/22638 350.0 1.491 1.491 2.157 0.000 -0.000 0.000 3/22638 360.0 1.448 1.448 2.096 0.000 -0.000 0.000 3/22638 370.0 1.407 1.407 2.038 0.000 -0.000 0.000 3/22638 380.0 1.369 1.369 1.984 0.000 -0.000 0.000 3/22638 390.0 1.333 1.333 1.932 0.000 -0.000 0.000 3/22638 400.0 1.299 1.299 1.883 0.000 -0.000 0.000 3/22638 410.0 1.266 1.266 1.837 0.000 -0.000 0.000 3/22638 420.0 1.235 1.235 1.792 0.000 -0.000 0.000 3/22638 430.0 1.206 1.206 1.750 0.000 -0.000 0.000 3/22638 440.0 1.178 1.178 1.710 0.000 -0.000 0.000 3/22638 450.0 1.151 1.151 1.671 0.000 -0.000 0.000 3/22638 460.0 1.125 1.125 1.635 0.000 -0.000 0.000 3/22638 470.0 1.101 1.101 1.599 0.000 -0.000 0.000 3/22638 480.0 1.078 1.078 1.566 0.000 -0.000 0.000 3/22638 490.0 1.055 1.055 1.534 0.000 -0.000 0.000 3/22638 500.0 1.034 1.034 1.503 0.000 -0.000 0.000 3/22638 510.0 1.013 1.013 1.473 0.000 -0.000 0.000 3/22638 520.0 0.993 0.993 1.444 0.000 -0.000 0.000 3/22638 530.0 0.974 0.974 1.417 0.000 -0.000 0.000 3/22638 540.0 0.956 0.956 1.391 0.000 -0.000 0.000 3/22638 550.0 0.938 0.938 1.365 0.000 -0.000 0.000 3/22638 560.0 0.921 0.921 1.341 0.000 -0.000 0.000 3/22638 570.0 0.905 0.905 1.317 0.000 -0.000 0.000 3/22638 580.0 0.889 0.889 1.294 0.000 -0.000 0.000 3/22638 590.0 0.874 0.874 1.272 0.000 -0.000 0.000 3/22638 600.0 0.859 0.859 1.251 0.000 -0.000 0.000 3/22638 610.0 0.845 0.845 1.230 0.000 -0.000 0.000 3/22638 620.0 0.831 0.831 1.210 0.000 -0.000 0.000 3/22638 630.0 0.818 0.818 1.191 0.000 -0.000 0.000 3/22638 640.0 0.805 0.805 1.172 0.000 -0.000 0.000 3/22638 650.0 0.792 0.792 1.154 0.000 -0.000 0.000 3/22638 660.0 0.780 0.780 1.137 0.000 -0.000 0.000 3/22638 670.0 0.769 0.769 1.120 0.000 -0.000 0.000 3/22638 680.0 0.757 0.757 1.103 0.000 -0.000 0.000 3/22638 690.0 0.746 0.746 1.087 0.000 -0.000 0.000 3/22638 700.0 0.735 0.735 1.071 0.000 -0.000 0.000 3/22638 710.0 0.725 0.725 1.056 0.000 -0.000 0.000 3/22638 720.0 0.715 0.715 1.042 0.000 -0.000 0.000 3/22638 730.0 0.705 0.705 1.027 0.000 -0.000 0.000 3/22638 740.0 0.695 0.695 1.013 0.000 -0.000 0.000 3/22638 750.0 0.686 0.686 1.000 0.000 -0.000 0.000 3/22638 760.0 0.677 0.677 0.987 0.000 -0.000 0.000 3/22638 770.0 0.668 0.668 0.974 0.000 -0.000 0.000 3/22638 780.0 0.659 0.659 0.961 0.000 -0.000 0.000 3/22638 790.0 0.651 0.651 0.949 0.000 -0.000 0.000 3/22638 800.0 0.643 0.643 0.937 0.000 -0.000 0.000 3/22638 810.0 0.635 0.635 0.926 0.000 -0.000 0.000 3/22638 820.0 0.627 0.627 0.914 0.000 -0.000 0.000 3/22638 830.0 0.619 0.619 0.903 0.000 -0.000 0.000 3/22638 840.0 0.612 0.612 0.892 0.000 -0.000 0.000 3/22638 850.0 0.605 0.605 0.882 0.000 -0.000 0.000 3/22638 860.0 0.598 0.598 0.872 0.000 -0.000 0.000 3/22638 870.0 0.591 0.591 0.862 0.000 -0.000 0.000 3/22638 880.0 0.584 0.584 0.852 0.000 -0.000 0.000 3/22638 890.0 0.578 0.578 0.842 0.000 -0.000 0.000 3/22638 900.0 0.571 0.571 0.833 0.000 -0.000 0.000 3/22638 910.0 0.565 0.565 0.824 0.000 -0.000 0.000 3/22638 920.0 0.559 0.559 0.815 0.000 -0.000 0.000 3/22638 930.0 0.553 0.553 0.806 0.000 -0.000 0.000 3/22638 940.0 0.547 0.547 0.797 0.000 -0.000 0.000 3/22638 950.0 0.541 0.541 0.789 0.000 -0.000 0.000 3/22638 960.0 0.535 0.535 0.781 0.000 -0.000 0.000 3/22638 970.0 0.530 0.530 0.773 0.000 -0.000 0.000 3/22638 980.0 0.524 0.524 0.765 0.000 -0.000 0.000 3/22638 990.0 0.519 0.519 0.757 0.000 -0.000 0.000 3/22638 1000.0 0.514 0.514 0.749 0.000 -0.000 0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:58:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|