----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:24:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.185009940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.836598939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.521741929999999 Atomic positions (fractional): *1 Cl 0.00486068667494 0.53707989423589 0.68907253968590 35.453 2 Cl 0.00486068667494 0.96292010576411 0.81092746031410 35.453 3 Cl 0.49513931332506 0.46292010576411 0.68907253968590 35.453 4 Cl 0.49513931332506 0.03707989423589 0.81092746031410 35.453 5 Cl 0.99513931332506 0.46292010576411 0.31092746031410 35.453 6 Cl 0.99513931332506 0.03707989423589 0.18907253968591 35.453 7 Cl 0.50486068667494 0.53707989423589 0.31092746031410 35.453 8 Cl 0.50486068667494 0.96292010576411 0.18907253968591 35.453 *9 Cl 0.33639641625304 0.31494199879410 0.05127285008460 35.453 10 Cl 0.33639641625304 0.18505800120590 0.44872714991540 35.453 11 Cl 0.16360358374696 0.68505800120590 0.05127285008460 35.453 12 Cl 0.16360358374696 0.81494199879410 0.44872714991540 35.453 13 Cl 0.66360358374696 0.68505800120590 0.94872714991540 35.453 14 Cl 0.66360358374696 0.81494199879410 0.55127285008460 35.453 15 Cl 0.83639641625304 0.31494199879410 0.94872714991540 35.453 16 Cl 0.83639641625304 0.18505800120590 0.55127285008460 35.453 *17 Zn 0.75000000000000 0.00000000000000 0.67531851273750 65.380 18 Zn 0.75000000000000 0.50000000000000 0.82468148726250 65.380 19 Zn 0.25000000000000 0.00000000000000 0.32468148726250 65.380 20 Zn 0.25000000000000 0.50000000000000 0.17531851273750 65.380 *21 Ba 0.82001762273864 0.75000000000000 0.25000000000000 137.327 22 Ba 0.67998237726136 0.25000000000000 0.25000000000000 137.327 23 Ba 0.17998237726136 0.25000000000000 0.75000000000000 137.327 24 Ba 0.32001762273864 0.75000000000000 0.75000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.185009940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.836598939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.521741929999999 Atomic positions (fractional): *1 Cl 0.00486068667494 0.53707989423589 0.68907253968590 35.453 > 1 2 Cl 0.00486068667494 0.96292010576411 0.81092746031410 35.453 > 2 3 Cl 0.49513931332506 0.46292010576411 0.68907253968590 35.453 > 3 4 Cl 0.49513931332506 0.03707989423589 0.81092746031410 35.453 > 4 5 Cl 0.99513931332506 0.46292010576411 0.31092746031410 35.453 > 5 6 Cl 0.99513931332506 0.03707989423589 0.18907253968591 35.453 > 6 7 Cl 0.50486068667494 0.53707989423589 0.31092746031410 35.453 > 7 8 Cl 0.50486068667494 0.96292010576411 0.18907253968591 35.453 > 8 *9 Cl 0.33639641625304 0.31494199879410 0.05127285008460 35.453 > 9 10 Cl 0.33639641625304 0.18505800120590 0.44872714991540 35.453 > 10 11 Cl 0.16360358374696 0.68505800120590 0.05127285008460 35.453 > 11 12 Cl 0.16360358374696 0.81494199879410 0.44872714991540 35.453 > 12 13 Cl 0.66360358374696 0.68505800120590 0.94872714991540 35.453 > 13 14 Cl 0.66360358374696 0.81494199879410 0.55127285008460 35.453 > 14 15 Cl 0.83639641625304 0.31494199879410 0.94872714991540 35.453 > 15 16 Cl 0.83639641625304 0.18505800120590 0.55127285008460 35.453 > 16 *17 Zn 0.75000000000000 0.00000000000000 0.67531851273750 65.380 > 17 18 Zn 0.75000000000000 0.50000000000000 0.82468148726250 65.380 > 18 19 Zn 0.25000000000000 0.00000000000000 0.32468148726250 65.380 > 19 20 Zn 0.25000000000000 0.50000000000000 0.17531851273750 65.380 > 20 *21 Ba 0.82001762273864 0.75000000000000 0.25000000000000 137.327 > 21 22 Ba 0.67998237726136 0.25000000000000 0.25000000000000 137.327 > 22 23 Ba 0.17998237726136 0.25000000000000 0.75000000000000 137.327 > 23 24 Ba 0.32001762273864 0.75000000000000 0.75000000000000 137.327 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.370019879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.836598939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.043483859999998 Atomic positions (fractional): *1 Cl 0.00243034333747 0.53707989423589 0.34453626984295 35.453 > 1 2 Cl 0.50243034333747 0.53707989423589 0.34453626984295 35.453 > 1 3 Cl 0.00243034333747 0.53707989423589 0.84453626984295 35.453 > 1 4 Cl 0.50243034333747 0.53707989423589 0.84453626984295 35.453 > 1 5 Cl 0.00243034333747 0.96292010576411 0.40546373015705 35.453 > 2 6 Cl 0.50243034333747 0.96292010576411 0.40546373015705 35.453 > 2 7 Cl 0.00243034333747 0.96292010576411 0.90546373015705 35.453 > 2 8 Cl 0.50243034333747 0.96292010576411 0.90546373015705 35.453 > 2 9 Cl 0.24756965666253 0.46292010576411 0.34453626984295 35.453 > 3 10 Cl 0.74756965666253 0.46292010576411 0.34453626984295 35.453 > 3 11 Cl 0.24756965666253 0.46292010576411 0.84453626984295 35.453 > 3 12 Cl 0.74756965666253 0.46292010576411 0.84453626984295 35.453 > 3 13 Cl 0.24756965666253 0.03707989423589 0.40546373015705 35.453 > 4 14 Cl 0.74756965666253 0.03707989423589 0.40546373015705 35.453 > 4 15 Cl 0.24756965666253 0.03707989423589 0.90546373015705 35.453 > 4 16 Cl 0.74756965666253 0.03707989423589 0.90546373015705 35.453 > 4 17 Cl 0.49756965666253 0.46292010576411 0.15546373015705 35.453 > 5 18 Cl 0.99756965666253 0.46292010576411 0.15546373015705 35.453 > 5 19 Cl 0.49756965666253 0.46292010576411 0.65546373015705 35.453 > 5 20 Cl 0.99756965666253 0.46292010576411 0.65546373015705 35.453 > 5 21 Cl 0.49756965666253 0.03707989423589 0.09453626984295 35.453 > 6 22 Cl 0.99756965666253 0.03707989423589 0.09453626984295 35.453 > 6 23 Cl 0.49756965666253 0.03707989423589 0.59453626984295 35.453 > 6 24 Cl 0.99756965666253 0.03707989423589 0.59453626984295 35.453 > 6 25 Cl 0.25243034333747 0.53707989423589 0.15546373015705 35.453 > 7 26 Cl 0.75243034333747 0.53707989423589 0.15546373015705 35.453 > 7 27 Cl 0.25243034333747 0.53707989423589 0.65546373015705 35.453 > 7 28 Cl 0.75243034333747 0.53707989423589 0.65546373015705 35.453 > 7 29 Cl 0.25243034333747 0.96292010576411 0.09453626984295 35.453 > 8 30 Cl 0.75243034333747 0.96292010576411 0.09453626984295 35.453 > 8 31 Cl 0.25243034333747 0.96292010576411 0.59453626984295 35.453 > 8 32 Cl 0.75243034333747 0.96292010576411 0.59453626984295 35.453 > 8 *33 Cl 0.16819820812652 0.31494199879410 0.02563642504230 35.453 > 9 34 Cl 0.66819820812652 0.31494199879410 0.02563642504230 35.453 > 9 35 Cl 0.16819820812652 0.31494199879410 0.52563642504230 35.453 > 9 36 Cl 0.66819820812652 0.31494199879410 0.52563642504230 35.453 > 9 37 Cl 0.16819820812652 0.18505800120590 0.22436357495770 35.453 > 10 38 Cl 0.66819820812652 0.18505800120590 0.22436357495770 35.453 > 10 39 Cl 0.16819820812652 0.18505800120590 0.72436357495770 35.453 > 10 40 Cl 0.66819820812652 0.18505800120590 0.72436357495770 35.453 > 10 41 Cl 0.08180179187348 0.68505800120590 0.02563642504230 35.453 > 11 42 Cl 0.58180179187348 0.68505800120590 0.02563642504230 35.453 > 11 43 Cl 0.08180179187348 0.68505800120590 0.52563642504230 35.453 > 11 44 Cl 0.58180179187348 0.68505800120590 0.52563642504230 35.453 > 11 45 Cl 0.08180179187348 0.81494199879410 0.22436357495770 35.453 > 12 46 Cl 0.58180179187348 0.81494199879410 0.22436357495770 35.453 > 12 47 Cl 0.08180179187348 0.81494199879410 0.72436357495770 35.453 > 12 48 Cl 0.58180179187348 0.81494199879410 0.72436357495770 35.453 > 12 49 Cl 0.33180179187348 0.68505800120590 0.47436357495770 35.453 > 13 50 Cl 0.83180179187348 0.68505800120590 0.47436357495770 35.453 > 13 51 Cl 0.33180179187348 0.68505800120590 0.97436357495770 35.453 > 13 52 Cl 0.83180179187348 0.68505800120590 0.97436357495770 35.453 > 13 53 Cl 0.33180179187348 0.81494199879410 0.27563642504230 35.453 > 14 54 Cl 0.83180179187348 0.81494199879410 0.27563642504230 35.453 > 14 55 Cl 0.33180179187348 0.81494199879410 0.77563642504230 35.453 > 14 56 Cl 0.83180179187348 0.81494199879410 0.77563642504230 35.453 > 14 57 Cl 0.41819820812652 0.31494199879410 0.47436357495770 35.453 > 15 58 Cl 0.91819820812652 0.31494199879410 0.47436357495770 35.453 > 15 59 Cl 0.41819820812652 0.31494199879410 0.97436357495770 35.453 > 15 60 Cl 0.91819820812652 0.31494199879410 0.97436357495770 35.453 > 15 61 Cl 0.41819820812652 0.18505800120590 0.27563642504230 35.453 > 16 62 Cl 0.91819820812652 0.18505800120590 0.27563642504230 35.453 > 16 63 Cl 0.41819820812652 0.18505800120590 0.77563642504230 35.453 > 16 64 Cl 0.91819820812652 0.18505800120590 0.77563642504230 35.453 > 16 *65 Zn 0.37500000000000 0.00000000000000 0.33765925636875 65.380 > 17 66 Zn 0.87500000000000 0.00000000000000 0.33765925636875 65.380 > 17 67 Zn 0.37500000000000 0.00000000000000 0.83765925636875 65.380 > 17 68 Zn 0.87500000000000 0.00000000000000 0.83765925636875 65.380 > 17 69 Zn 0.37500000000000 0.50000000000000 0.41234074363125 65.380 > 18 70 Zn 0.87500000000000 0.50000000000000 0.41234074363125 65.380 > 18 71 Zn 0.37500000000000 0.50000000000000 0.91234074363125 65.380 > 18 72 Zn 0.87500000000000 0.50000000000000 0.91234074363125 65.380 > 18 73 Zn 0.12500000000000 0.00000000000000 0.16234074363125 65.380 > 19 74 Zn 0.62500000000000 0.00000000000000 0.16234074363125 65.380 > 19 75 Zn 0.12500000000000 0.00000000000000 0.66234074363125 65.380 > 19 76 Zn 0.62500000000000 0.00000000000000 0.66234074363125 65.380 > 19 77 Zn 0.12500000000000 0.50000000000000 0.08765925636875 65.380 > 20 78 Zn 0.62500000000000 0.50000000000000 0.08765925636875 65.380 > 20 79 Zn 0.12500000000000 0.50000000000000 0.58765925636875 65.380 > 20 80 Zn 0.62500000000000 0.50000000000000 0.58765925636875 65.380 > 20 *81 Ba 0.41000881136932 0.75000000000000 0.12500000000000 137.327 > 21 82 Ba 0.91000881136932 0.75000000000000 0.12500000000000 137.327 > 21 83 Ba 0.41000881136932 0.75000000000000 0.62500000000000 137.327 > 21 84 Ba 0.91000881136932 0.75000000000000 0.62500000000000 137.327 > 21 85 Ba 0.33999118863068 0.25000000000000 0.12500000000000 137.327 > 22 86 Ba 0.83999118863068 0.25000000000000 0.12500000000000 137.327 > 22 87 Ba 0.33999118863068 0.25000000000000 0.62500000000000 137.327 > 22 88 Ba 0.83999118863068 0.25000000000000 0.62500000000000 137.327 > 22 89 Ba 0.08999118863068 0.25000000000000 0.37500000000000 137.327 > 23 90 Ba 0.58999118863068 0.25000000000000 0.37500000000000 137.327 > 23 91 Ba 0.08999118863068 0.25000000000000 0.87500000000000 137.327 > 23 92 Ba 0.58999118863068 0.25000000000000 0.87500000000000 137.327 > 23 93 Ba 0.16000881136932 0.75000000000000 0.37500000000000 137.327 > 24 94 Ba 0.66000881136932 0.75000000000000 0.37500000000000 137.327 > 24 95 Ba 0.16000881136932 0.75000000000000 0.87500000000000 137.327 > 24 96 Ba 0.66000881136932 0.75000000000000 0.87500000000000 137.327 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1737818 0.0000000 0.0000000 0.0000000 3.0833228 0.0000000 0.0000000 0.0000000 2.9822958 -------------------------- Born effective charges -------------------------- 1 Cl -1.4712270 -0.1630139 0.2627560 -0.1931785 -1.2051574 0.1062373 0.3046158 0.1034671 -0.7728560 2 Cl -1.4712270 0.1630139 -0.2627560 0.1931785 -1.2051574 0.1062373 -0.3046158 0.1034671 -0.7728560 3 Cl -1.4712270 -0.1630139 -0.2627560 -0.1931785 -1.2051574 -0.1062373 -0.3046158 -0.1034671 -0.7728560 4 Cl -1.4712270 0.1630139 0.2627560 0.1931785 -1.2051574 -0.1062373 0.3046158 -0.1034671 -0.7728560 5 Cl -1.4712270 -0.1630139 0.2627560 -0.1931785 -1.2051574 0.1062373 0.3046158 0.1034671 -0.7728560 6 Cl -1.4712270 0.1630139 -0.2627560 0.1931785 -1.2051574 0.1062373 -0.3046158 0.1034671 -0.7728560 7 Cl -1.4712270 -0.1630139 -0.2627560 -0.1931785 -1.2051574 -0.1062373 -0.3046158 -0.1034671 -0.7728560 8 Cl -1.4712270 0.1630139 0.2627560 0.1931785 -1.2051574 -0.1062373 0.3046158 -0.1034671 -0.7728560 9 Cl -0.9785017 0.1813972 -0.2642465 0.1984522 -1.0777485 -0.3230886 -0.2485990 -0.3185769 -1.3230218 10 Cl -0.9785017 -0.1813972 0.2642465 -0.1984522 -1.0777485 -0.3230886 0.2485990 -0.3185769 -1.3230218 11 Cl -0.9785017 0.1813972 0.2642465 0.1984522 -1.0777485 0.3230886 0.2485990 0.3185769 -1.3230218 12 Cl -0.9785017 -0.1813972 -0.2642465 -0.1984522 -1.0777485 0.3230886 -0.2485990 0.3185769 -1.3230218 13 Cl -0.9785017 0.1813972 -0.2642465 0.1984522 -1.0777485 -0.3230886 -0.2485990 -0.3185769 -1.3230218 14 Cl -0.9785017 -0.1813972 0.2642465 -0.1984522 -1.0777485 -0.3230886 0.2485990 -0.3185769 -1.3230218 15 Cl -0.9785017 0.1813972 0.2642465 0.1984522 -1.0777485 0.3230886 0.2485990 0.3185769 -1.3230218 16 Cl -0.9785017 -0.1813972 -0.2642465 -0.1984522 -1.0777485 0.3230886 -0.2485990 0.3185769 -1.3230218 17 Zn 2.1366156 0.1143376 0.0000000 0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 18 Zn 2.1366156 -0.1143376 0.0000000 -0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 19 Zn 2.1366156 0.1143376 0.0000000 0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 20 Zn 2.1366156 -0.1143376 0.0000000 -0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 21 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 0.2748363 0.0000000 0.3718143 2.5388964 22 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 -0.2748363 0.0000000 -0.3718143 2.5388964 23 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 0.2748363 0.0000000 0.3718143 2.5388964 24 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 -0.2748363 0.0000000 -0.3718143 2.5388964 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1390 Number of blocks in projector: 1390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1390, 1362), data: False |-- (178, 174), data: True |-- (178, 174), data: True |-- (178, 174), data: True |-- (280, 276), data: True |-- (288, 282), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.547 Solver_block: 200 / 400 - Time: 1.559 Solver_block: 300 / 400 - Time: 1.524 Solver_block: 400 / 400 - Time: 1.513 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.189 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1390 Number of blocks in projector: 1390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1390, 1362), data: False |-- (178, 174), data: True |-- (178, 174), data: True |-- (178, 174), data: True |-- (280, 276), data: True |-- (288, 282), data: True |-- (288, 282), 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 2026-01-08 05:24:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:24:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.185009940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.836598939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.521741929999999 Atomic positions (fractional): 1 Cl 0.00486068667494 0.53707989423589 0.68907253968590 35.453 2 Cl 0.00486068667494 0.96292010576411 0.81092746031410 35.453 3 Cl 0.49513931332506 0.46292010576411 0.68907253968590 35.453 4 Cl 0.49513931332506 0.03707989423589 0.81092746031410 35.453 5 Cl 0.99513931332506 0.46292010576411 0.31092746031410 35.453 6 Cl 0.99513931332506 0.03707989423589 0.18907253968591 35.453 7 Cl 0.50486068667494 0.53707989423589 0.31092746031410 35.453 8 Cl 0.50486068667494 0.96292010576411 0.18907253968591 35.453 9 Cl 0.33639641625304 0.31494199879410 0.05127285008460 35.453 10 Cl 0.33639641625304 0.18505800120590 0.44872714991540 35.453 11 Cl 0.16360358374696 0.68505800120590 0.05127285008460 35.453 12 Cl 0.16360358374696 0.81494199879410 0.44872714991540 35.453 13 Cl 0.66360358374696 0.68505800120590 0.94872714991540 35.453 14 Cl 0.66360358374696 0.81494199879410 0.55127285008460 35.453 15 Cl 0.83639641625304 0.31494199879410 0.94872714991540 35.453 16 Cl 0.83639641625304 0.18505800120590 0.55127285008460 35.453 17 Zn 0.75000000000000 0.00000000000000 0.67531851273750 65.380 18 Zn 0.75000000000000 0.50000000000000 0.82468148726250 65.380 19 Zn 0.25000000000000 0.00000000000000 0.32468148726250 65.380 20 Zn 0.25000000000000 0.50000000000000 0.17531851273750 65.380 21 Ba 0.82001762273864 0.75000000000000 0.25000000000000 137.327 22 Ba 0.67998237726136 0.25000000000000 0.25000000000000 137.327 23 Ba 0.17998237726136 0.25000000000000 0.75000000000000 137.327 24 Ba 0.32001762273864 0.75000000000000 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.370019879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.836598939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.043483859999998 Atomic positions (fractional): 1 Cl 0.00243034333747 0.53707989423589 0.34453626984295 35.453 > 1 2 Cl 0.50243034333747 0.53707989423589 0.34453626984295 35.453 > 1 3 Cl 0.00243034333747 0.53707989423589 0.84453626984295 35.453 > 1 4 Cl 0.50243034333747 0.53707989423589 0.84453626984295 35.453 > 1 5 Cl 0.00243034333747 0.96292010576411 0.40546373015705 35.453 > 5 6 Cl 0.50243034333747 0.96292010576411 0.40546373015705 35.453 > 5 7 Cl 0.00243034333747 0.96292010576411 0.90546373015705 35.453 > 5 8 Cl 0.50243034333747 0.96292010576411 0.90546373015705 35.453 > 5 9 Cl 0.24756965666253 0.46292010576411 0.34453626984295 35.453 > 9 10 Cl 0.74756965666253 0.46292010576411 0.34453626984295 35.453 > 9 11 Cl 0.24756965666253 0.46292010576411 0.84453626984295 35.453 > 9 12 Cl 0.74756965666253 0.46292010576411 0.84453626984295 35.453 > 9 13 Cl 0.24756965666253 0.03707989423589 0.40546373015705 35.453 > 13 14 Cl 0.74756965666253 0.03707989423589 0.40546373015705 35.453 > 13 15 Cl 0.24756965666253 0.03707989423589 0.90546373015705 35.453 > 13 16 Cl 0.74756965666253 0.03707989423589 0.90546373015705 35.453 > 13 17 Cl 0.49756965666253 0.46292010576411 0.15546373015705 35.453 > 17 18 Cl 0.99756965666253 0.46292010576411 0.15546373015705 35.453 > 17 19 Cl 0.49756965666253 0.46292010576411 0.65546373015705 35.453 > 17 20 Cl 0.99756965666253 0.46292010576411 0.65546373015705 35.453 > 17 21 Cl 0.49756965666253 0.03707989423589 0.09453626984295 35.453 > 21 22 Cl 0.99756965666253 0.03707989423589 0.09453626984295 35.453 > 21 23 Cl 0.49756965666253 0.03707989423589 0.59453626984295 35.453 > 21 24 Cl 0.99756965666253 0.03707989423589 0.59453626984295 35.453 > 21 25 Cl 0.25243034333747 0.53707989423589 0.15546373015705 35.453 > 25 26 Cl 0.75243034333747 0.53707989423589 0.15546373015705 35.453 > 25 27 Cl 0.25243034333747 0.53707989423589 0.65546373015705 35.453 > 25 28 Cl 0.75243034333747 0.53707989423589 0.65546373015705 35.453 > 25 29 Cl 0.25243034333747 0.96292010576411 0.09453626984295 35.453 > 29 30 Cl 0.75243034333747 0.96292010576411 0.09453626984295 35.453 > 29 31 Cl 0.25243034333747 0.96292010576411 0.59453626984295 35.453 > 29 32 Cl 0.75243034333747 0.96292010576411 0.59453626984295 35.453 > 29 33 Cl 0.16819820812652 0.31494199879410 0.02563642504230 35.453 > 33 34 Cl 0.66819820812652 0.31494199879410 0.02563642504230 35.453 > 33 35 Cl 0.16819820812652 0.31494199879410 0.52563642504230 35.453 > 33 36 Cl 0.66819820812652 0.31494199879410 0.52563642504230 35.453 > 33 37 Cl 0.16819820812652 0.18505800120590 0.22436357495770 35.453 > 37 38 Cl 0.66819820812652 0.18505800120590 0.22436357495770 35.453 > 37 39 Cl 0.16819820812652 0.18505800120590 0.72436357495770 35.453 > 37 40 Cl 0.66819820812652 0.18505800120590 0.72436357495770 35.453 > 37 41 Cl 0.08180179187348 0.68505800120590 0.02563642504230 35.453 > 41 42 Cl 0.58180179187348 0.68505800120590 0.02563642504230 35.453 > 41 43 Cl 0.08180179187348 0.68505800120590 0.52563642504230 35.453 > 41 44 Cl 0.58180179187348 0.68505800120590 0.52563642504230 35.453 > 41 45 Cl 0.08180179187348 0.81494199879410 0.22436357495770 35.453 > 45 46 Cl 0.58180179187348 0.81494199879410 0.22436357495770 35.453 > 45 47 Cl 0.08180179187348 0.81494199879410 0.72436357495770 35.453 > 45 48 Cl 0.58180179187348 0.81494199879410 0.72436357495770 35.453 > 45 49 Cl 0.33180179187348 0.68505800120590 0.47436357495770 35.453 > 49 50 Cl 0.83180179187348 0.68505800120590 0.47436357495770 35.453 > 49 51 Cl 0.33180179187348 0.68505800120590 0.97436357495770 35.453 > 49 52 Cl 0.83180179187348 0.68505800120590 0.97436357495770 35.453 > 49 53 Cl 0.33180179187348 0.81494199879410 0.27563642504230 35.453 > 53 54 Cl 0.83180179187348 0.81494199879410 0.27563642504230 35.453 > 53 55 Cl 0.33180179187348 0.81494199879410 0.77563642504230 35.453 > 53 56 Cl 0.83180179187348 0.81494199879410 0.77563642504230 35.453 > 53 57 Cl 0.41819820812652 0.31494199879410 0.47436357495770 35.453 > 57 58 Cl 0.91819820812652 0.31494199879410 0.47436357495770 35.453 > 57 59 Cl 0.41819820812652 0.31494199879410 0.97436357495770 35.453 > 57 60 Cl 0.91819820812652 0.31494199879410 0.97436357495770 35.453 > 57 61 Cl 0.41819820812652 0.18505800120590 0.27563642504230 35.453 > 61 62 Cl 0.91819820812652 0.18505800120590 0.27563642504230 35.453 > 61 63 Cl 0.41819820812652 0.18505800120590 0.77563642504230 35.453 > 61 64 Cl 0.91819820812652 0.18505800120590 0.77563642504230 35.453 > 61 65 Zn 0.37500000000000 0.00000000000000 0.33765925636875 65.380 > 65 66 Zn 0.87500000000000 0.00000000000000 0.33765925636875 65.380 > 65 67 Zn 0.37500000000000 0.00000000000000 0.83765925636875 65.380 > 65 68 Zn 0.87500000000000 0.00000000000000 0.83765925636875 65.380 > 65 69 Zn 0.37500000000000 0.50000000000000 0.41234074363125 65.380 > 69 70 Zn 0.87500000000000 0.50000000000000 0.41234074363125 65.380 > 69 71 Zn 0.37500000000000 0.50000000000000 0.91234074363125 65.380 > 69 72 Zn 0.87500000000000 0.50000000000000 0.91234074363125 65.380 > 69 73 Zn 0.12500000000000 0.00000000000000 0.16234074363125 65.380 > 73 74 Zn 0.62500000000000 0.00000000000000 0.16234074363125 65.380 > 73 75 Zn 0.12500000000000 0.00000000000000 0.66234074363125 65.380 > 73 76 Zn 0.62500000000000 0.00000000000000 0.66234074363125 65.380 > 73 77 Zn 0.12500000000000 0.50000000000000 0.08765925636875 65.380 > 77 78 Zn 0.62500000000000 0.50000000000000 0.08765925636875 65.380 > 77 79 Zn 0.12500000000000 0.50000000000000 0.58765925636875 65.380 > 77 80 Zn 0.62500000000000 0.50000000000000 0.58765925636875 65.380 > 77 81 Ba 0.41000881136932 0.75000000000000 0.12500000000000 137.327 > 81 82 Ba 0.91000881136932 0.75000000000000 0.12500000000000 137.327 > 81 83 Ba 0.41000881136932 0.75000000000000 0.62500000000000 137.327 > 81 84 Ba 0.91000881136932 0.75000000000000 0.62500000000000 137.327 > 81 85 Ba 0.33999118863068 0.25000000000000 0.12500000000000 137.327 > 85 86 Ba 0.83999118863068 0.25000000000000 0.12500000000000 137.327 > 85 87 Ba 0.33999118863068 0.25000000000000 0.62500000000000 137.327 > 85 88 Ba 0.83999118863068 0.25000000000000 0.62500000000000 137.327 > 85 89 Ba 0.08999118863068 0.25000000000000 0.37500000000000 137.327 > 89 90 Ba 0.58999118863068 0.25000000000000 0.37500000000000 137.327 > 89 91 Ba 0.08999118863068 0.25000000000000 0.87500000000000 137.327 > 89 92 Ba 0.58999118863068 0.25000000000000 0.87500000000000 137.327 > 89 93 Ba 0.16000881136932 0.75000000000000 0.37500000000000 137.327 > 93 94 Ba 0.66000881136932 0.75000000000000 0.37500000000000 137.327 > 93 95 Ba 0.16000881136932 0.75000000000000 0.87500000000000 137.327 > 93 96 Ba 0.66000881136932 0.75000000000000 0.87500000000000 137.327 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1737818 0.0000000 0.0000000 0.0000000 3.0833228 0.0000000 0.0000000 0.0000000 2.9822958 -------------------------- Born effective charges -------------------------- 1 Cl -1.4712270 -0.1630139 0.2627560 -0.1931785 -1.2051574 0.1062373 0.3046158 0.1034671 -0.7728560 2 Cl -1.4712270 0.1630139 -0.2627560 0.1931785 -1.2051574 0.1062373 -0.3046158 0.1034671 -0.7728560 3 Cl -1.4712270 -0.1630139 -0.2627560 -0.1931785 -1.2051574 -0.1062373 -0.3046158 -0.1034671 -0.7728560 4 Cl -1.4712270 0.1630139 0.2627560 0.1931785 -1.2051574 -0.1062373 0.3046158 -0.1034671 -0.7728560 5 Cl -1.4712270 -0.1630139 0.2627560 -0.1931785 -1.2051574 0.1062373 0.3046158 0.1034671 -0.7728560 6 Cl -1.4712270 0.1630139 -0.2627560 0.1931785 -1.2051574 0.1062373 -0.3046158 0.1034671 -0.7728560 7 Cl -1.4712270 -0.1630139 -0.2627560 -0.1931785 -1.2051574 -0.1062373 -0.3046158 -0.1034671 -0.7728560 8 Cl -1.4712270 0.1630139 0.2627560 0.1931785 -1.2051574 -0.1062373 0.3046158 -0.1034671 -0.7728560 9 Cl -0.9785017 0.1813972 -0.2642465 0.1984522 -1.0777485 -0.3230886 -0.2485990 -0.3185769 -1.3230218 10 Cl -0.9785017 -0.1813972 0.2642465 -0.1984522 -1.0777485 -0.3230886 0.2485990 -0.3185769 -1.3230218 11 Cl -0.9785017 0.1813972 0.2642465 0.1984522 -1.0777485 0.3230886 0.2485990 0.3185769 -1.3230218 12 Cl -0.9785017 -0.1813972 -0.2642465 -0.1984522 -1.0777485 0.3230886 -0.2485990 0.3185769 -1.3230218 13 Cl -0.9785017 0.1813972 -0.2642465 0.1984522 -1.0777485 -0.3230886 -0.2485990 -0.3185769 -1.3230218 14 Cl -0.9785017 -0.1813972 0.2642465 -0.1984522 -1.0777485 -0.3230886 0.2485990 -0.3185769 -1.3230218 15 Cl -0.9785017 0.1813972 0.2642465 0.1984522 -1.0777485 0.3230886 0.2485990 0.3185769 -1.3230218 16 Cl -0.9785017 -0.1813972 -0.2642465 -0.1984522 -1.0777485 0.3230886 -0.2485990 0.3185769 -1.3230218 17 Zn 2.1366156 0.1143376 0.0000000 0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 18 Zn 2.1366156 -0.1143376 0.0000000 -0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 19 Zn 2.1366156 0.1143376 0.0000000 0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 20 Zn 2.1366156 -0.1143376 0.0000000 -0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 21 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 0.2748363 0.0000000 0.3718143 2.5388964 22 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 -0.2748363 0.0000000 -0.3718143 2.5388964 23 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 0.2748363 0.0000000 0.3718143 2.5388964 24 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 -0.2748363 0.0000000 -0.3718143 2.5388964 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:24:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:24:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.185009940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.836598939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.521741929999999 Atomic positions (fractional): 1 Cl 0.00486068667494 0.53707989423589 0.68907253968590 35.453 2 Cl 0.00486068667494 0.96292010576411 0.81092746031410 35.453 3 Cl 0.49513931332506 0.46292010576411 0.68907253968590 35.453 4 Cl 0.49513931332506 0.03707989423589 0.81092746031410 35.453 5 Cl 0.99513931332506 0.46292010576411 0.31092746031410 35.453 6 Cl 0.99513931332506 0.03707989423589 0.18907253968591 35.453 7 Cl 0.50486068667494 0.53707989423589 0.31092746031410 35.453 8 Cl 0.50486068667494 0.96292010576411 0.18907253968591 35.453 9 Cl 0.33639641625304 0.31494199879410 0.05127285008460 35.453 10 Cl 0.33639641625304 0.18505800120590 0.44872714991540 35.453 11 Cl 0.16360358374696 0.68505800120590 0.05127285008460 35.453 12 Cl 0.16360358374696 0.81494199879410 0.44872714991540 35.453 13 Cl 0.66360358374696 0.68505800120590 0.94872714991540 35.453 14 Cl 0.66360358374696 0.81494199879410 0.55127285008460 35.453 15 Cl 0.83639641625304 0.31494199879410 0.94872714991540 35.453 16 Cl 0.83639641625304 0.18505800120590 0.55127285008460 35.453 17 Zn 0.75000000000000 0.00000000000000 0.67531851273750 65.380 18 Zn 0.75000000000000 0.50000000000000 0.82468148726250 65.380 19 Zn 0.25000000000000 0.00000000000000 0.32468148726250 65.380 20 Zn 0.25000000000000 0.50000000000000 0.17531851273750 65.380 21 Ba 0.82001762273864 0.75000000000000 0.25000000000000 137.327 22 Ba 0.67998237726136 0.25000000000000 0.25000000000000 137.327 23 Ba 0.17998237726136 0.25000000000000 0.75000000000000 137.327 24 Ba 0.32001762273864 0.75000000000000 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.370019879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.836598939999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.043483859999998 Atomic positions (fractional): 1 Cl 0.00243034333747 0.53707989423589 0.34453626984295 35.453 > 1 2 Cl 0.50243034333747 0.53707989423589 0.34453626984295 35.453 > 1 3 Cl 0.00243034333747 0.53707989423589 0.84453626984295 35.453 > 1 4 Cl 0.50243034333747 0.53707989423589 0.84453626984295 35.453 > 1 5 Cl 0.00243034333747 0.96292010576411 0.40546373015705 35.453 > 5 6 Cl 0.50243034333747 0.96292010576411 0.40546373015705 35.453 > 5 7 Cl 0.00243034333747 0.96292010576411 0.90546373015705 35.453 > 5 8 Cl 0.50243034333747 0.96292010576411 0.90546373015705 35.453 > 5 9 Cl 0.24756965666253 0.46292010576411 0.34453626984295 35.453 > 9 10 Cl 0.74756965666253 0.46292010576411 0.34453626984295 35.453 > 9 11 Cl 0.24756965666253 0.46292010576411 0.84453626984295 35.453 > 9 12 Cl 0.74756965666253 0.46292010576411 0.84453626984295 35.453 > 9 13 Cl 0.24756965666253 0.03707989423589 0.40546373015705 35.453 > 13 14 Cl 0.74756965666253 0.03707989423589 0.40546373015705 35.453 > 13 15 Cl 0.24756965666253 0.03707989423589 0.90546373015705 35.453 > 13 16 Cl 0.74756965666253 0.03707989423589 0.90546373015705 35.453 > 13 17 Cl 0.49756965666253 0.46292010576411 0.15546373015705 35.453 > 17 18 Cl 0.99756965666253 0.46292010576411 0.15546373015705 35.453 > 17 19 Cl 0.49756965666253 0.46292010576411 0.65546373015705 35.453 > 17 20 Cl 0.99756965666253 0.46292010576411 0.65546373015705 35.453 > 17 21 Cl 0.49756965666253 0.03707989423589 0.09453626984295 35.453 > 21 22 Cl 0.99756965666253 0.03707989423589 0.09453626984295 35.453 > 21 23 Cl 0.49756965666253 0.03707989423589 0.59453626984295 35.453 > 21 24 Cl 0.99756965666253 0.03707989423589 0.59453626984295 35.453 > 21 25 Cl 0.25243034333747 0.53707989423589 0.15546373015705 35.453 > 25 26 Cl 0.75243034333747 0.53707989423589 0.15546373015705 35.453 > 25 27 Cl 0.25243034333747 0.53707989423589 0.65546373015705 35.453 > 25 28 Cl 0.75243034333747 0.53707989423589 0.65546373015705 35.453 > 25 29 Cl 0.25243034333747 0.96292010576411 0.09453626984295 35.453 > 29 30 Cl 0.75243034333747 0.96292010576411 0.09453626984295 35.453 > 29 31 Cl 0.25243034333747 0.96292010576411 0.59453626984295 35.453 > 29 32 Cl 0.75243034333747 0.96292010576411 0.59453626984295 35.453 > 29 33 Cl 0.16819820812652 0.31494199879410 0.02563642504230 35.453 > 33 34 Cl 0.66819820812652 0.31494199879410 0.02563642504230 35.453 > 33 35 Cl 0.16819820812652 0.31494199879410 0.52563642504230 35.453 > 33 36 Cl 0.66819820812652 0.31494199879410 0.52563642504230 35.453 > 33 37 Cl 0.16819820812652 0.18505800120590 0.22436357495770 35.453 > 37 38 Cl 0.66819820812652 0.18505800120590 0.22436357495770 35.453 > 37 39 Cl 0.16819820812652 0.18505800120590 0.72436357495770 35.453 > 37 40 Cl 0.66819820812652 0.18505800120590 0.72436357495770 35.453 > 37 41 Cl 0.08180179187348 0.68505800120590 0.02563642504230 35.453 > 41 42 Cl 0.58180179187348 0.68505800120590 0.02563642504230 35.453 > 41 43 Cl 0.08180179187348 0.68505800120590 0.52563642504230 35.453 > 41 44 Cl 0.58180179187348 0.68505800120590 0.52563642504230 35.453 > 41 45 Cl 0.08180179187348 0.81494199879410 0.22436357495770 35.453 > 45 46 Cl 0.58180179187348 0.81494199879410 0.22436357495770 35.453 > 45 47 Cl 0.08180179187348 0.81494199879410 0.72436357495770 35.453 > 45 48 Cl 0.58180179187348 0.81494199879410 0.72436357495770 35.453 > 45 49 Cl 0.33180179187348 0.68505800120590 0.47436357495770 35.453 > 49 50 Cl 0.83180179187348 0.68505800120590 0.47436357495770 35.453 > 49 51 Cl 0.33180179187348 0.68505800120590 0.97436357495770 35.453 > 49 52 Cl 0.83180179187348 0.68505800120590 0.97436357495770 35.453 > 49 53 Cl 0.33180179187348 0.81494199879410 0.27563642504230 35.453 > 53 54 Cl 0.83180179187348 0.81494199879410 0.27563642504230 35.453 > 53 55 Cl 0.33180179187348 0.81494199879410 0.77563642504230 35.453 > 53 56 Cl 0.83180179187348 0.81494199879410 0.77563642504230 35.453 > 53 57 Cl 0.41819820812652 0.31494199879410 0.47436357495770 35.453 > 57 58 Cl 0.91819820812652 0.31494199879410 0.47436357495770 35.453 > 57 59 Cl 0.41819820812652 0.31494199879410 0.97436357495770 35.453 > 57 60 Cl 0.91819820812652 0.31494199879410 0.97436357495770 35.453 > 57 61 Cl 0.41819820812652 0.18505800120590 0.27563642504230 35.453 > 61 62 Cl 0.91819820812652 0.18505800120590 0.27563642504230 35.453 > 61 63 Cl 0.41819820812652 0.18505800120590 0.77563642504230 35.453 > 61 64 Cl 0.91819820812652 0.18505800120590 0.77563642504230 35.453 > 61 65 Zn 0.37500000000000 0.00000000000000 0.33765925636875 65.380 > 65 66 Zn 0.87500000000000 0.00000000000000 0.33765925636875 65.380 > 65 67 Zn 0.37500000000000 0.00000000000000 0.83765925636875 65.380 > 65 68 Zn 0.87500000000000 0.00000000000000 0.83765925636875 65.380 > 65 69 Zn 0.37500000000000 0.50000000000000 0.41234074363125 65.380 > 69 70 Zn 0.87500000000000 0.50000000000000 0.41234074363125 65.380 > 69 71 Zn 0.37500000000000 0.50000000000000 0.91234074363125 65.380 > 69 72 Zn 0.87500000000000 0.50000000000000 0.91234074363125 65.380 > 69 73 Zn 0.12500000000000 0.00000000000000 0.16234074363125 65.380 > 73 74 Zn 0.62500000000000 0.00000000000000 0.16234074363125 65.380 > 73 75 Zn 0.12500000000000 0.00000000000000 0.66234074363125 65.380 > 73 76 Zn 0.62500000000000 0.00000000000000 0.66234074363125 65.380 > 73 77 Zn 0.12500000000000 0.50000000000000 0.08765925636875 65.380 > 77 78 Zn 0.62500000000000 0.50000000000000 0.08765925636875 65.380 > 77 79 Zn 0.12500000000000 0.50000000000000 0.58765925636875 65.380 > 77 80 Zn 0.62500000000000 0.50000000000000 0.58765925636875 65.380 > 77 81 Ba 0.41000881136932 0.75000000000000 0.12500000000000 137.327 > 81 82 Ba 0.91000881136932 0.75000000000000 0.12500000000000 137.327 > 81 83 Ba 0.41000881136932 0.75000000000000 0.62500000000000 137.327 > 81 84 Ba 0.91000881136932 0.75000000000000 0.62500000000000 137.327 > 81 85 Ba 0.33999118863068 0.25000000000000 0.12500000000000 137.327 > 85 86 Ba 0.83999118863068 0.25000000000000 0.12500000000000 137.327 > 85 87 Ba 0.33999118863068 0.25000000000000 0.62500000000000 137.327 > 85 88 Ba 0.83999118863068 0.25000000000000 0.62500000000000 137.327 > 85 89 Ba 0.08999118863068 0.25000000000000 0.37500000000000 137.327 > 89 90 Ba 0.58999118863068 0.25000000000000 0.37500000000000 137.327 > 89 91 Ba 0.08999118863068 0.25000000000000 0.87500000000000 137.327 > 89 92 Ba 0.58999118863068 0.25000000000000 0.87500000000000 137.327 > 89 93 Ba 0.16000881136932 0.75000000000000 0.37500000000000 137.327 > 93 94 Ba 0.66000881136932 0.75000000000000 0.37500000000000 137.327 > 93 95 Ba 0.16000881136932 0.75000000000000 0.87500000000000 137.327 > 93 96 Ba 0.66000881136932 0.75000000000000 0.87500000000000 137.327 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1737818 0.0000000 0.0000000 0.0000000 3.0833228 0.0000000 0.0000000 0.0000000 2.9822958 -------------------------- Born effective charges -------------------------- 1 Cl -1.4712270 -0.1630139 0.2627560 -0.1931785 -1.2051574 0.1062373 0.3046158 0.1034671 -0.7728560 2 Cl -1.4712270 0.1630139 -0.2627560 0.1931785 -1.2051574 0.1062373 -0.3046158 0.1034671 -0.7728560 3 Cl -1.4712270 -0.1630139 -0.2627560 -0.1931785 -1.2051574 -0.1062373 -0.3046158 -0.1034671 -0.7728560 4 Cl -1.4712270 0.1630139 0.2627560 0.1931785 -1.2051574 -0.1062373 0.3046158 -0.1034671 -0.7728560 5 Cl -1.4712270 -0.1630139 0.2627560 -0.1931785 -1.2051574 0.1062373 0.3046158 0.1034671 -0.7728560 6 Cl -1.4712270 0.1630139 -0.2627560 0.1931785 -1.2051574 0.1062373 -0.3046158 0.1034671 -0.7728560 7 Cl -1.4712270 -0.1630139 -0.2627560 -0.1931785 -1.2051574 -0.1062373 -0.3046158 -0.1034671 -0.7728560 8 Cl -1.4712270 0.1630139 0.2627560 0.1931785 -1.2051574 -0.1062373 0.3046158 -0.1034671 -0.7728560 9 Cl -0.9785017 0.1813972 -0.2642465 0.1984522 -1.0777485 -0.3230886 -0.2485990 -0.3185769 -1.3230218 10 Cl -0.9785017 -0.1813972 0.2642465 -0.1984522 -1.0777485 -0.3230886 0.2485990 -0.3185769 -1.3230218 11 Cl -0.9785017 0.1813972 0.2642465 0.1984522 -1.0777485 0.3230886 0.2485990 0.3185769 -1.3230218 12 Cl -0.9785017 -0.1813972 -0.2642465 -0.1984522 -1.0777485 0.3230886 -0.2485990 0.3185769 -1.3230218 13 Cl -0.9785017 0.1813972 -0.2642465 0.1984522 -1.0777485 -0.3230886 -0.2485990 -0.3185769 -1.3230218 14 Cl -0.9785017 -0.1813972 0.2642465 -0.1984522 -1.0777485 -0.3230886 0.2485990 -0.3185769 -1.3230218 15 Cl -0.9785017 0.1813972 0.2642465 0.1984522 -1.0777485 0.3230886 0.2485990 0.3185769 -1.3230218 16 Cl -0.9785017 -0.1813972 -0.2642465 -0.1984522 -1.0777485 0.3230886 -0.2485990 0.3185769 -1.3230218 17 Zn 2.1366156 0.1143376 0.0000000 0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 18 Zn 2.1366156 -0.1143376 0.0000000 -0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 19 Zn 2.1366156 0.1143376 0.0000000 0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 20 Zn 2.1366156 -0.1143376 0.0000000 -0.1303728 1.8529595 0.0000000 0.0000000 0.0000000 1.6528592 21 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 0.2748363 0.0000000 0.3718143 2.5388964 22 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 -0.2748363 0.0000000 -0.3718143 2.5388964 23 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 0.2748363 0.0000000 0.3718143 2.5388964 24 Ba 2.7628419 0.0000000 0.0000000 0.0000000 2.7128523 -0.2748363 0.0000000 -0.3718143 2.5388964 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) 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 5 5 ] 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: 0.47, Number of G-points: 307, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.518 ( 0.000 0.000 0.000) 0.000 0.898 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 0.000) 0.000 8.048 ( 0.000 0.000 0.000) 0.000 8.074 ( 0.000 0.000 0.000) 0.000 8.086 ( 0.000 0.000 0.000) 0.000 8.146 ( 0.000 0.000 0.000) 0.000 8.361 ( 0.000 0.000 0.000) 0.000 8.431 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.482 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.528 ( 0.000 0.000 0.000) 0.000 8.864 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.069 ( 0.000 0.000 0.000) 0.000 9.119 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 14.926 0.000 0.000) 14.926 0.394 ( 19.304 0.000 0.000) 19.304 0.636 ( 10.374 0.000 0.000) 10.374 0.728 ( 34.770 0.000 0.000) 34.770 0.975 ( 7.221 0.000 0.000) 7.221 1.072 ( 2.159 0.000 0.000) 2.159 1.329 ( -3.603 0.000 0.000) 3.603 1.408 ( 13.903 0.000 0.000) 13.903 1.526 ( -7.003 0.000 0.000) 7.003 1.534 ( 3.494 0.000 0.000) 3.494 1.622 ( -2.288 0.000 0.000) 2.288 1.646 ( -0.013 0.000 0.000) 0.013 1.666 ( -0.578 0.000 0.000) 0.578 1.842 ( -4.014 0.000 0.000) 4.014 1.853 ( -1.172 0.000 0.000) 1.172 1.972 ( -2.234 0.000 0.000) 2.234 2.053 ( -1.653 0.000 0.000) 1.653 2.090 ( -4.896 0.000 0.000) 4.896 2.155 ( -9.852 0.000 0.000) 9.852 2.220 ( -2.970 0.000 0.000) 2.970 2.248 ( -5.564 0.000 0.000) 5.564 2.356 ( 1.763 0.000 0.000) 1.763 2.406 ( -2.739 0.000 0.000) 2.739 2.427 ( 8.268 0.000 0.000) 8.268 2.518 ( -4.438 0.000 0.000) 4.438 2.683 ( -1.005 0.000 0.000) 1.005 2.801 ( 2.970 0.000 0.000) 2.970 2.894 ( 8.219 0.000 0.000) 8.219 2.912 ( 7.129 0.000 0.000) 7.129 2.947 ( 10.085 0.000 0.000) 10.085 3.021 ( -0.790 0.000 0.000) 0.790 3.035 ( -3.265 0.000 0.000) 3.265 3.198 ( 3.764 0.000 0.000) 3.764 3.215 ( 5.686 0.000 0.000) 5.686 3.600 ( -5.622 0.000 0.000) 5.622 3.651 ( -1.531 0.000 0.000) 1.531 3.826 ( 3.602 0.000 0.000) 3.602 3.939 ( 1.454 0.000 0.000) 1.454 3.973 ( 1.723 0.000 0.000) 1.723 3.981 ( 1.912 0.000 0.000) 1.912 4.110 ( 0.122 0.000 0.000) 0.122 4.173 ( 1.955 0.000 0.000) 1.955 4.279 ( -0.418 0.000 0.000) 0.418 4.328 ( -3.829 0.000 0.000) 3.829 4.349 ( -1.521 0.000 0.000) 1.521 4.374 ( -1.553 0.000 0.000) 1.553 4.539 ( -4.515 0.000 0.000) 4.515 4.599 ( 0.671 0.000 0.000) 0.671 4.638 ( -3.309 0.000 0.000) 3.309 4.832 ( 0.467 0.000 0.000) 0.467 4.907 ( 2.160 0.000 0.000) 2.160 4.931 ( -2.302 0.000 0.000) 2.302 5.038 ( -1.595 0.000 0.000) 1.595 5.398 ( -3.982 0.000 0.000) 3.982 5.583 ( -0.439 0.000 0.000) 0.439 5.637 ( -1.085 0.000 0.000) 1.085 7.872 ( 2.050 0.000 0.000) 2.050 7.905 ( 0.684 0.000 0.000) 0.684 8.036 ( -1.004 0.000 0.000) 1.004 8.073 ( -1.295 0.000 0.000) 1.295 8.099 ( 2.263 0.000 0.000) 2.263 8.362 ( 0.173 0.000 0.000) 0.173 8.421 ( -0.897 0.000 0.000) 0.897 8.443 ( 0.814 0.000 0.000) 0.814 8.461 ( -1.861 0.000 0.000) 1.861 8.498 ( -2.895 0.000 0.000) 2.895 8.500 ( -0.797 0.000 0.000) 0.797 8.713 ( -2.177 0.000 0.000) 2.177 8.894 ( 2.739 0.000 0.000) 2.739 9.041 ( 0.462 0.000 0.000) 0.462 9.105 ( 3.420 0.000 0.000) 3.420 9.401 ( -0.290 0.000 0.000) 0.290 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 14.674 0.000 0.000) 14.674 0.758 ( 17.127 0.000 0.000) 17.127 0.876 ( 13.050 0.000 0.000) 13.050 1.103 ( 1.084 0.000 0.000) 1.084 1.144 ( 8.382 0.000 0.000) 8.382 1.238 ( -5.707 0.000 0.000) 5.707 1.299 ( 15.846 0.000 0.000) 15.846 1.324 ( -7.145 0.000 0.000) 7.145 1.552 ( -3.647 0.000 0.000) 3.647 1.648 ( 0.325 0.000 0.000) 0.325 1.654 ( -0.225 0.000 0.000) 0.225 1.674 ( 6.668 0.000 0.000) 6.668 1.676 ( 6.332 0.000 0.000) 6.332 1.756 ( -3.128 0.000 0.000) 3.128 1.842 ( 3.631 0.000 0.000) 3.631 1.899 ( -4.885 0.000 0.000) 4.885 1.945 ( -8.368 0.000 0.000) 8.368 2.032 ( 2.686 0.000 0.000) 2.686 2.097 ( 4.558 0.000 0.000) 4.558 2.176 ( -0.665 0.000 0.000) 0.665 2.194 ( -0.141 0.000 0.000) 0.141 2.363 ( -1.601 0.000 0.000) 1.601 2.375 ( -0.843 0.000 0.000) 0.843 2.415 ( -5.682 0.000 0.000) 5.682 2.565 ( 5.650 0.000 0.000) 5.650 2.649 ( -1.365 0.000 0.000) 1.365 2.826 ( -0.479 0.000 0.000) 0.479 2.961 ( -3.122 0.000 0.000) 3.122 2.961 ( -5.862 0.000 0.000) 5.862 3.030 ( 4.918 0.000 0.000) 4.918 3.053 ( 5.625 0.000 0.000) 5.625 3.060 ( 0.830 0.000 0.000) 0.830 3.395 ( 11.667 0.000 0.000) 11.667 3.405 ( 16.015 0.000 0.000) 16.015 3.473 ( -6.304 0.000 0.000) 6.304 3.568 ( -6.334 0.000 0.000) 6.334 3.909 ( 4.660 0.000 0.000) 4.660 3.988 ( 3.293 0.000 0.000) 3.293 4.000 ( -1.442 0.000 0.000) 1.442 4.053 ( 4.651 0.000 0.000) 4.651 4.120 ( 2.092 0.000 0.000) 2.092 4.208 ( 0.946 0.000 0.000) 0.946 4.247 ( -3.186 0.000 0.000) 3.186 4.260 ( -1.339 0.000 0.000) 1.339 4.309 ( -2.204 0.000 0.000) 2.204 4.323 ( -3.457 0.000 0.000) 3.457 4.396 ( -8.883 0.000 0.000) 8.883 4.552 ( -5.268 0.000 0.000) 5.268 4.636 ( 2.654 0.000 0.000) 2.654 4.847 ( 1.171 0.000 0.000) 1.171 4.867 ( -3.946 0.000 0.000) 3.946 4.968 ( 3.997 0.000 0.000) 3.997 4.994 ( -2.747 0.000 0.000) 2.747 5.297 ( -5.806 0.000 0.000) 5.806 5.572 ( -0.558 0.000 0.000) 0.558 5.609 ( -1.542 0.000 0.000) 1.542 7.918 ( 2.347 0.000 0.000) 2.347 7.925 ( 1.298 0.000 0.000) 1.298 8.013 ( -1.296 0.000 0.000) 1.296 8.039 ( -2.059 0.000 0.000) 2.059 8.159 ( 3.637 0.000 0.000) 3.637 8.371 ( 0.867 0.000 0.000) 0.867 8.399 ( -1.129 0.000 0.000) 1.129 8.420 ( -2.003 0.000 0.000) 2.003 8.422 ( -4.426 0.000 0.000) 4.426 8.468 ( 1.763 0.000 0.000) 1.763 8.476 ( -1.677 0.000 0.000) 1.677 8.655 ( -3.504 0.000 0.000) 3.504 8.959 ( 3.385 0.000 0.000) 3.385 9.050 ( 0.340 0.000 0.000) 0.340 9.192 ( 4.938 0.000 0.000) 4.938 9.389 ( -1.045 0.000 0.000) 1.045 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 12.536 0.000 0.000) 12.536 1.037 ( 4.260 0.000 0.000) 4.260 1.115 ( -0.810 0.000 0.000) 0.810 1.121 ( 1.021 0.000 0.000) 1.021 1.135 ( 12.130 0.000 0.000) 12.130 1.169 ( -4.567 0.000 0.000) 4.567 1.238 ( -0.285 0.000 0.000) 0.285 1.391 ( -11.017 0.000 0.000) 11.017 1.502 ( 5.698 0.000 0.000) 5.698 1.612 ( -5.342 0.000 0.000) 5.342 1.667 ( 1.828 0.000 0.000) 1.828 1.674 ( 0.272 0.000 0.000) 0.272 1.701 ( -1.749 0.000 0.000) 1.749 1.713 ( -2.191 0.000 0.000) 2.191 1.810 ( -3.789 0.000 0.000) 3.789 1.811 ( -3.128 0.000 0.000) 3.128 2.126 ( 15.179 0.000 0.000) 15.179 2.209 ( 7.177 0.000 0.000) 7.177 2.213 ( 3.201 0.000 0.000) 3.201 2.214 ( 2.150 0.000 0.000) 2.150 2.228 ( 8.709 0.000 0.000) 8.709 2.300 ( -5.579 0.000 0.000) 5.579 2.318 ( -3.655 0.000 0.000) 3.655 2.321 ( -2.880 0.000 0.000) 2.880 2.645 ( 2.838 0.000 0.000) 2.838 2.664 ( 3.244 0.000 0.000) 3.244 2.760 ( -5.411 0.000 0.000) 5.411 2.782 ( -10.906 0.000 0.000) 10.906 2.967 ( 3.162 0.000 0.000) 3.162 3.034 ( -2.822 0.000 0.000) 2.822 3.087 ( 1.158 0.000 0.000) 1.158 3.102 ( -0.290 0.000 0.000) 0.290 3.398 ( -0.435 0.000 0.000) 0.435 3.446 ( -4.842 0.000 0.000) 4.842 3.641 ( 12.192 0.000 0.000) 12.192 3.729 ( 13.545 0.000 0.000) 13.545 3.896 ( -6.711 0.000 0.000) 6.711 4.002 ( 4.325 0.000 0.000) 4.325 4.011 ( -5.297 0.000 0.000) 5.297 4.066 ( -1.887 0.000 0.000) 1.887 4.184 ( -1.043 0.000 0.000) 1.043 4.222 ( 3.252 0.000 0.000) 3.252 4.233 ( 1.097 0.000 0.000) 1.097 4.237 ( -0.695 0.000 0.000) 0.695 4.242 ( -4.384 0.000 0.000) 4.384 4.265 ( -2.501 0.000 0.000) 2.501 4.295 ( 3.522 0.000 0.000) 3.522 4.428 ( -7.131 0.000 0.000) 7.131 4.700 ( 3.740 0.000 0.000) 3.740 4.782 ( -4.397 0.000 0.000) 4.397 4.881 ( 2.259 0.000 0.000) 2.259 4.935 ( -3.000 0.000 0.000) 3.000 5.063 ( 5.424 0.000 0.000) 5.424 5.178 ( -5.999 0.000 0.000) 5.999 5.567 ( 0.187 0.000 0.000) 0.187 5.581 ( -1.152 0.000 0.000) 1.152 7.956 ( 1.800 0.000 0.000) 1.800 7.958 ( 1.647 0.000 0.000) 1.647 7.987 ( -1.306 0.000 0.000) 1.306 7.996 ( -2.144 0.000 0.000) 2.144 8.239 ( 4.384 0.000 0.000) 4.384 8.330 ( -4.692 0.000 0.000) 4.692 8.383 ( -0.363 0.000 0.000) 0.363 8.389 ( -0.971 0.000 0.000) 0.971 8.397 ( 1.734 0.000 0.000) 1.734 8.437 ( -2.107 0.000 0.000) 2.107 8.515 ( 2.900 0.000 0.000) 2.900 8.581 ( -3.680 0.000 0.000) 3.680 9.018 ( 2.344 0.000 0.000) 2.344 9.048 ( -0.730 0.000 0.000) 0.730 9.286 ( 4.273 0.000 0.000) 4.273 9.354 ( -2.545 0.000 0.000) 2.545 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.151 ( 0.000 9.915 0.000) 9.915 0.414 ( 0.000 19.989 0.000) 19.989 0.660 ( 0.000 31.019 0.000) 31.019 0.719 ( 0.000 7.658 0.000) 7.658 0.881 ( 0.000 4.957 0.000) 4.957 1.105 ( 0.000 5.342 0.000) 5.342 1.303 ( 0.000 4.480 0.000) 4.480 1.379 ( 0.000 -8.628 0.000) 8.628 1.476 ( 0.000 -0.402 0.000) 0.402 1.515 ( 0.000 -0.718 0.000) 0.718 1.581 ( 0.000 -3.040 0.000) 3.040 1.650 ( 0.000 -3.920 0.000) 3.920 1.724 ( 0.000 -4.385 0.000) 4.385 1.776 ( 0.000 6.742 0.000) 6.742 1.954 ( 0.000 -4.463 0.000) 4.463 2.023 ( 0.000 3.292 0.000) 3.292 2.077 ( 0.000 -5.053 0.000) 5.053 2.131 ( 0.000 -11.487 0.000) 11.487 2.142 ( 0.000 3.788 0.000) 3.788 2.239 ( 0.000 -4.296 0.000) 4.296 2.248 ( 0.000 -2.978 0.000) 2.978 2.362 ( 0.000 1.044 0.000) 1.044 2.407 ( 0.000 -0.137 0.000) 0.137 2.438 ( 0.000 0.114 0.000) 0.114 2.547 ( 0.000 -2.115 0.000) 2.115 2.563 ( 0.000 -6.899 0.000) 6.899 2.734 ( 0.000 3.133 0.000) 3.133 2.785 ( 0.000 0.503 0.000) 0.503 2.866 ( 0.000 9.549 0.000) 9.549 2.932 ( 0.000 9.342 0.000) 9.342 3.047 ( 0.000 2.346 0.000) 2.346 3.182 ( 0.000 0.834 0.000) 0.834 3.184 ( 0.000 1.188 0.000) 1.188 3.187 ( 0.000 0.648 0.000) 0.648 3.491 ( 0.000 -4.488 0.000) 4.488 3.586 ( 0.000 -6.403 0.000) 6.403 3.798 ( 0.000 1.576 0.000) 1.576 3.897 ( 0.000 -2.452 0.000) 2.452 3.953 ( 0.000 -2.972 0.000) 2.972 3.956 ( 0.000 -0.918 0.000) 0.918 4.028 ( 0.000 -2.819 0.000) 2.819 4.201 ( 0.000 -7.848 0.000) 7.848 4.243 ( 0.000 -2.881 0.000) 2.881 4.249 ( 0.000 -2.442 0.000) 2.442 4.417 ( 0.000 2.231 0.000) 2.231 4.470 ( 0.000 6.215 0.000) 6.215 4.515 ( 0.000 5.270 0.000) 5.270 4.578 ( 0.000 -1.855 0.000) 1.855 4.642 ( 0.000 4.873 0.000) 4.873 4.869 ( 0.000 -1.469 0.000) 1.469 4.971 ( 0.000 1.521 0.000) 1.521 5.058 ( 0.000 0.113 0.000) 0.113 5.221 ( 0.000 4.047 0.000) 4.047 5.453 ( 0.000 1.301 0.000) 1.301 5.478 ( 0.000 -2.110 0.000) 2.110 5.578 ( 0.000 -0.979 0.000) 0.979 7.903 ( 0.000 0.503 0.000) 0.503 8.021 ( 0.000 -2.380 0.000) 2.380 8.102 ( 0.000 2.609 0.000) 2.609 8.111 ( 0.000 2.413 0.000) 2.413 8.149 ( 0.000 0.298 0.000) 0.298 8.179 ( 0.000 -0.345 0.000) 0.345 8.349 ( 0.000 -2.233 0.000) 2.233 8.404 ( 0.000 -3.428 0.000) 3.428 8.421 ( 0.000 -0.145 0.000) 0.145 8.477 ( 0.000 -0.461 0.000) 0.461 8.496 ( 0.000 -1.597 0.000) 1.597 8.506 ( 0.000 -0.254 0.000) 0.254 8.896 ( 0.000 2.758 0.000) 2.758 9.056 ( 0.000 -1.267 0.000) 1.267 9.167 ( 0.000 4.062 0.000) 4.062 9.388 ( 0.000 -1.706 0.000) 1.706 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 14.074 5.600 0.000) 15.147 0.550 ( 12.341 12.944 0.000) 17.885 0.800 ( 7.326 9.260 0.000) 11.807 0.924 ( 4.936 -1.141 0.000) 5.066 0.954 ( 22.765 18.124 0.000) 29.099 1.119 ( 0.742 3.392 0.000) 3.472 1.329 ( -2.944 -3.169 0.000) 4.326 1.456 ( -5.670 -5.113 0.000) 7.634 1.456 ( 13.131 4.423 0.000) 13.856 1.503 ( 0.208 -1.108 0.000) 1.128 1.576 ( -0.333 -2.637 0.000) 2.658 1.636 ( -0.223 -1.992 0.000) 2.005 1.704 ( -1.346 -3.625 0.000) 3.866 1.780 ( 0.475 7.137 0.000) 7.153 1.928 ( -1.245 0.055 0.000) 1.246 1.982 ( -6.540 -7.448 0.000) 9.912 2.006 ( -1.877 1.881 0.000) 2.657 2.099 ( -0.546 5.887 0.000) 5.912 2.123 ( -0.433 -3.709 0.000) 3.734 2.232 ( -3.966 -1.030 0.000) 4.097 2.277 ( -5.959 1.606 0.000) 6.171 2.386 ( 8.188 -3.227 0.000) 8.801 2.388 ( 0.764 1.837 0.000) 1.990 2.412 ( -2.329 0.460 0.000) 2.374 2.507 ( -2.949 -1.050 0.000) 3.130 2.691 ( -1.697 0.806 0.000) 1.878 2.714 ( 10.107 -12.369 0.000) 15.973 2.804 ( 3.362 -3.701 0.000) 5.000 2.878 ( -0.006 6.356 0.000) 6.356 3.017 ( 1.666 1.833 0.000) 2.477 3.064 ( 1.909 3.905 0.000) 4.347 3.086 ( -5.431 1.844 0.000) 5.736 3.240 ( 7.510 4.456 0.000) 8.733 3.274 ( 6.342 3.298 0.000) 7.148 3.515 ( -0.684 -5.354 0.000) 5.398 3.618 ( 1.673 -3.271 0.000) 3.674 3.821 ( 1.840 -0.182 0.000) 1.849 3.924 ( 2.306 -2.648 0.000) 3.511 3.941 ( -0.520 -3.799 0.000) 3.834 3.972 ( 1.483 -1.287 0.000) 1.964 4.034 ( 0.867 -3.216 0.000) 3.331 4.127 ( -2.240 -0.671 0.000) 2.338 4.162 ( -3.754 -8.172 0.000) 8.993 4.299 ( -1.311 -4.442 0.000) 4.631 4.430 ( 1.113 -0.125 0.000) 1.120 4.459 ( -1.119 6.120 0.000) 6.221 4.492 ( -2.263 5.506 0.000) 5.953 4.552 ( -2.870 -1.205 0.000) 3.113 4.693 ( 2.759 3.420 0.000) 4.395 4.867 ( -0.147 -0.946 0.000) 0.957 4.948 ( -2.228 1.589 0.000) 2.736 5.039 ( -1.830 -0.060 0.000) 1.831 5.096 ( -5.273 11.457 0.000) 12.612 5.416 ( -3.445 1.791 0.000) 3.883 5.543 ( 1.791 -6.317 0.000) 6.566 5.569 ( -0.842 -1.389 0.000) 1.624 7.909 ( 0.696 0.512 0.000) 0.864 7.976 ( -2.324 6.953 0.000) 7.331 8.021 ( -0.133 -1.789 0.000) 1.794 8.101 ( -1.373 2.665 0.000) 2.998 8.114 ( 1.436 2.056 0.000) 2.508 8.355 ( 0.648 -1.836 0.000) 1.947 8.388 ( -1.167 -4.344 0.000) 4.498 8.420 ( -0.117 -0.740 0.000) 0.749 8.461 ( -1.390 -0.225 0.000) 1.408 8.461 ( 3.106 -6.222 0.000) 6.954 8.479 ( 2.017 -5.728 0.000) 6.073 8.508 ( 0.762 -1.342 0.000) 1.543 8.926 ( 2.754 2.758 0.000) 3.897 9.091 ( 3.324 -1.360 0.000) 3.591 9.140 ( -1.653 5.575 0.000) 5.815 9.383 ( -0.434 -1.765 0.000) 1.818 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 14.496 4.443 0.000) 15.162 0.828 ( 14.266 6.131 0.000) 15.527 0.971 ( 9.190 7.682 0.000) 11.977 1.067 ( 7.776 -4.754 0.000) 9.114 1.135 ( 1.674 0.341 0.000) 1.708 1.255 ( -5.032 -0.597 0.000) 5.067 1.291 ( -7.783 -1.379 0.000) 7.904 1.345 ( 12.484 3.273 0.000) 12.906 1.539 ( 0.582 -1.650 0.000) 1.749 1.557 ( -1.033 -2.851 0.000) 3.032 1.618 ( -3.590 -7.187 0.000) 8.034 1.677 ( 3.306 -0.644 0.000) 3.368 1.689 ( 2.657 2.786 0.000) 3.850 1.793 ( 0.698 7.478 0.000) 7.510 1.911 ( -0.702 -1.312 0.000) 1.489 1.914 ( -2.655 0.891 0.000) 2.800 2.006 ( 6.206 9.295 0.000) 11.176 2.059 ( -2.648 1.661 0.000) 3.126 2.132 ( 3.836 3.843 0.000) 5.430 2.188 ( -1.608 1.143 0.000) 1.973 2.193 ( 2.428 -0.676 0.000) 2.520 2.369 ( -1.848 0.761 0.000) 1.999 2.396 ( -1.190 1.888 0.000) 2.232 2.427 ( -5.181 0.784 0.000) 5.240 2.532 ( 5.839 -2.706 0.000) 6.435 2.654 ( -0.979 0.691 0.000) 1.199 2.848 ( -0.427 -1.054 0.000) 1.137 2.931 ( 5.189 -6.316 0.000) 8.174 2.932 ( 8.173 -5.697 0.000) 9.963 2.981 ( -2.583 0.814 0.000) 2.708 2.982 ( -3.498 -0.381 0.000) 3.519 3.072 ( -1.035 -0.109 0.000) 1.041 3.420 ( 5.978 1.275 0.000) 6.113 3.450 ( 9.852 3.513 0.000) 10.459 3.458 ( -2.456 -0.973 0.000) 2.642 3.593 ( -2.518 2.244 0.000) 3.373 3.866 ( 2.552 -2.521 0.000) 3.588 3.944 ( -0.339 -8.128 0.000) 8.135 3.981 ( 3.780 -1.706 0.000) 4.147 3.993 ( -2.473 -0.802 0.000) 2.599 4.077 ( 3.373 -3.972 0.000) 5.211 4.095 ( 1.040 -6.718 0.000) 6.798 4.149 ( 2.965 -3.262 0.000) 4.408 4.213 ( -6.998 -4.726 0.000) 8.444 4.421 ( -3.004 6.054 0.000) 6.759 4.436 ( -2.618 5.825 0.000) 6.386 4.437 ( -1.513 2.161 0.000) 2.638 4.492 ( -2.309 -0.829 0.000) 2.453 4.722 ( 0.677 4.162 0.000) 4.217 4.863 ( -0.166 0.322 0.000) 0.362 4.887 ( -3.757 1.821 0.000) 4.175 4.988 ( -3.098 -0.478 0.000) 3.135 5.063 ( 1.455 8.447 0.000) 8.571 5.329 ( -5.047 2.891 0.000) 5.816 5.548 ( -0.573 -5.407 0.000) 5.437 5.549 ( -1.049 -2.227 0.000) 2.462 7.930 ( 1.380 0.566 0.000) 1.491 7.973 ( 0.779 4.642 0.000) 4.707 8.013 ( -0.611 -0.381 0.000) 0.720 8.064 ( -2.240 2.433 0.000) 3.307 8.161 ( 3.107 0.824 0.000) 3.214 8.353 ( -2.139 -4.356 0.000) 4.853 8.376 ( 1.369 -0.425 0.000) 1.433 8.408 ( -1.148 -1.313 0.000) 1.744 8.421 ( -2.564 0.876 0.000) 2.710 8.443 ( 0.100 -1.271 0.000) 1.275 8.480 ( -1.367 -0.936 0.000) 1.656 8.545 ( -0.245 -7.887 0.000) 7.891 8.992 ( 3.584 2.950 0.000) 4.641 9.117 ( -0.824 5.097 0.000) 5.164 9.175 ( 4.802 -1.586 0.000) 5.057 9.369 ( -1.119 -1.944 0.000) 2.243 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 12.419 3.996 0.000) 13.046 1.065 ( 6.164 2.040 0.000) 6.493 1.108 ( 1.936 -0.182 0.000) 1.944 1.131 ( -6.671 2.114 0.000) 6.998 1.159 ( 4.709 0.400 0.000) 4.726 1.177 ( -2.168 0.111 0.000) 2.171 1.249 ( 7.138 0.394 0.000) 7.149 1.406 ( -7.110 1.951 0.000) 7.373 1.510 ( 0.048 -5.888 0.000) 5.888 1.517 ( -2.295 -5.264 0.000) 5.743 1.582 ( 2.441 0.860 0.000) 2.588 1.659 ( -2.183 3.536 0.000) 4.156 1.739 ( 0.416 -1.748 0.000) 1.796 1.780 ( -5.252 -2.013 0.000) 5.624 1.823 ( -0.641 5.688 0.000) 5.724 1.844 ( -2.436 2.169 0.000) 3.261 2.146 ( 5.969 -1.468 0.000) 6.147 2.183 ( 6.324 2.883 0.000) 6.950 2.211 ( 2.550 0.041 0.000) 2.550 2.258 ( 3.882 5.224 0.000) 6.509 2.297 ( -0.077 1.323 0.000) 1.325 2.315 ( -3.701 0.964 0.000) 3.824 2.331 ( 1.602 1.263 0.000) 2.040 2.358 ( 1.735 4.064 0.000) 4.419 2.610 ( 3.568 -2.168 0.000) 4.175 2.688 ( 3.137 2.803 0.000) 4.207 2.807 ( -3.374 3.056 0.000) 4.552 2.813 ( -9.182 2.682 0.000) 9.566 2.961 ( 2.657 -0.631 0.000) 2.731 3.024 ( -2.433 -1.033 0.000) 2.643 3.059 ( 2.031 -2.715 0.000) 3.391 3.064 ( 2.302 -3.588 0.000) 4.263 3.384 ( -0.598 -0.825 0.000) 1.019 3.431 ( -4.778 -0.832 0.000) 4.850 3.595 ( 8.835 -4.602 0.000) 9.961 3.711 ( 4.307 -3.646 0.000) 5.643 3.868 ( -1.584 -2.521 0.000) 2.977 3.911 ( 1.650 -4.376 0.000) 4.676 3.948 ( -0.955 -4.957 0.000) 5.048 4.033 ( -9.795 -1.661 0.000) 9.934 4.073 ( 4.147 -4.272 0.000) 5.954 4.117 ( 0.659 -5.325 0.000) 5.366 4.197 ( 4.211 -2.446 0.000) 4.870 4.209 ( 2.209 -2.470 0.000) 3.313 4.362 ( -1.690 6.707 0.000) 6.917 4.378 ( -2.958 5.791 0.000) 6.503 4.404 ( -0.031 5.047 0.000) 5.047 4.448 ( -3.005 1.319 0.000) 3.281 4.745 ( 2.133 3.594 0.000) 4.179 4.808 ( -3.888 2.358 0.000) 4.547 4.874 ( 1.574 -0.462 0.000) 1.641 4.924 ( -3.161 -0.827 0.000) 3.268 5.128 ( 4.455 5.733 0.000) 7.260 5.225 ( -5.184 4.208 0.000) 6.677 5.534 ( -0.367 -3.195 0.000) 3.216 5.535 ( -0.487 -4.279 0.000) 4.307 7.963 ( 1.868 0.742 0.000) 2.010 7.985 ( 0.162 2.140 0.000) 2.146 8.003 ( -0.307 1.186 0.000) 1.225 8.018 ( -2.099 2.177 0.000) 3.024 8.231 ( 3.725 -0.403 0.000) 3.747 8.301 ( -3.167 -2.516 0.000) 4.045 8.380 ( -0.686 0.109 0.000) 0.694 8.382 ( -1.075 0.712 0.000) 1.290 8.415 ( 1.663 0.394 0.000) 1.709 8.448 ( -1.681 0.144 0.000) 1.687 8.464 ( 1.939 -4.305 0.000) 4.722 8.512 ( -2.523 -5.785 0.000) 6.311 9.057 ( 2.734 3.432 0.000) 4.388 9.097 ( -1.365 4.157 0.000) 4.376 9.267 ( 4.166 -1.827 0.000) 4.549 9.334 ( -2.513 -1.971 0.000) 3.194 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 0.000 12.103 0.000) 12.103 0.615 ( 0.000 -10.169 0.000) 10.169 0.804 ( 0.000 18.096 0.000) 18.096 1.133 ( 0.000 -11.930 0.000) 11.930 1.136 ( 0.000 9.535 0.000) 9.535 1.190 ( 0.000 2.167 0.000) 2.167 1.229 ( 0.000 19.863 0.000) 19.863 1.446 ( 0.000 8.201 0.000) 8.201 1.471 ( 0.000 -2.302 0.000) 2.302 1.497 ( 0.000 0.230 0.000) 0.230 1.542 ( 0.000 -1.107 0.000) 1.107 1.552 ( 0.000 -4.270 0.000) 4.270 1.675 ( 0.000 -0.012 0.000) 0.012 1.798 ( 0.000 -10.314 0.000) 10.314 1.912 ( 0.000 -4.174 0.000) 4.174 1.936 ( 0.000 5.466 0.000) 5.466 1.940 ( 0.000 -7.150 0.000) 7.150 2.066 ( 0.000 3.139 0.000) 3.139 2.104 ( 0.000 -8.209 0.000) 8.209 2.157 ( 0.000 -5.327 0.000) 5.327 2.278 ( 0.000 7.096 0.000) 7.096 2.376 ( 0.000 -0.419 0.000) 0.419 2.401 ( 0.000 -0.388 0.000) 0.388 2.426 ( 0.000 -5.337 0.000) 5.337 2.464 ( 0.000 1.952 0.000) 1.952 2.504 ( 0.000 -1.994 0.000) 1.994 2.774 ( 0.000 1.072 0.000) 1.072 2.787 ( 0.000 -0.265 0.000) 0.265 3.070 ( 0.000 8.658 0.000) 8.658 3.105 ( 0.000 2.659 0.000) 2.659 3.107 ( 0.000 4.569 0.000) 4.569 3.171 ( 0.000 -2.148 0.000) 2.148 3.224 ( 0.000 3.971 0.000) 3.971 3.240 ( 0.000 6.148 0.000) 6.148 3.362 ( 0.000 -7.828 0.000) 7.828 3.420 ( 0.000 -9.419 0.000) 9.419 3.830 ( 0.000 1.313 0.000) 1.313 3.854 ( 0.000 -1.419 0.000) 1.419 3.878 ( 0.000 -1.711 0.000) 1.711 3.905 ( 0.000 -3.385 0.000) 3.385 4.037 ( 0.000 1.834 0.000) 1.834 4.087 ( 0.000 -3.427 0.000) 3.427 4.202 ( 0.000 -1.012 0.000) 1.012 4.206 ( 0.000 -1.402 0.000) 1.402 4.468 ( 0.000 2.713 0.000) 2.713 4.526 ( 0.000 -2.885 0.000) 2.885 4.566 ( 0.000 2.869 0.000) 2.869 4.582 ( 0.000 1.252 0.000) 1.252 4.745 ( 0.000 4.641 0.000) 4.641 4.823 ( 0.000 -3.046 0.000) 3.046 5.011 ( 0.000 2.193 0.000) 2.193 5.048 ( 0.000 -1.215 0.000) 1.215 5.319 ( 0.000 5.145 0.000) 5.145 5.415 ( 0.000 -4.047 0.000) 4.047 5.494 ( 0.000 2.572 0.000) 2.572 5.545 ( 0.000 -2.221 0.000) 2.221 7.923 ( 0.000 1.593 0.000) 1.593 7.967 ( 0.000 -2.621 0.000) 2.621 8.157 ( 0.000 0.507 0.000) 0.507 8.168 ( 0.000 -0.175 0.000) 0.175 8.174 ( 0.000 4.322 0.000) 4.322 8.186 ( 0.000 4.343 0.000) 4.343 8.269 ( 0.000 -4.793 0.000) 4.793 8.297 ( 0.000 -6.035 0.000) 6.035 8.439 ( 0.000 1.308 0.000) 1.308 8.463 ( 0.000 -0.959 0.000) 0.959 8.488 ( 0.000 0.332 0.000) 0.332 8.498 ( 0.000 -0.482 0.000) 0.482 8.960 ( 0.000 3.188 0.000) 3.188 9.018 ( 0.000 -2.422 0.000) 2.422 9.258 ( 0.000 4.430 0.000) 4.430 9.337 ( 0.000 -3.263 0.000) 3.263 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 11.027 9.859 0.000) 14.792 0.714 ( 8.981 -9.468 0.000) 13.050 0.846 ( 4.526 15.174 0.000) 15.835 1.103 ( -1.556 8.477 0.000) 8.618 1.139 ( 0.305 -12.933 0.000) 12.936 1.170 ( -1.573 0.816 0.000) 1.772 1.293 ( 5.145 11.279 0.000) 12.397 1.404 ( -4.559 -1.848 0.000) 4.919 1.500 ( 0.280 0.998 0.000) 1.036 1.523 ( 3.226 2.012 0.000) 3.802 1.548 ( -0.794 -3.848 0.000) 3.929 1.571 ( 3.820 -0.100 0.000) 3.822 1.731 ( 5.302 5.359 0.000) 7.539 1.872 ( 3.746 -5.851 0.000) 6.947 1.884 ( 0.916 1.544 0.000) 1.796 1.944 ( 0.580 7.232 0.000) 7.256 2.013 ( 4.185 -5.910 0.000) 7.242 2.069 ( 1.436 5.306 0.000) 5.497 2.133 ( 1.358 -8.159 0.000) 8.271 2.192 ( 2.115 -2.629 0.000) 3.374 2.279 ( -0.721 1.979 0.000) 2.107 2.335 ( 0.111 -1.383 0.000) 1.387 2.416 ( 2.255 1.406 0.000) 2.658 2.435 ( -2.248 1.838 0.000) 2.904 2.476 ( -2.004 -1.911 0.000) 2.769 2.496 ( 5.729 -7.679 0.000) 9.581 2.718 ( -3.251 1.704 0.000) 3.671 2.754 ( -2.325 -1.857 0.000) 2.975 3.018 ( -4.443 6.151 0.000) 7.588 3.063 ( -1.745 2.626 0.000) 3.153 3.094 ( -5.551 -1.302 0.000) 5.701 3.100 ( -2.005 -0.422 0.000) 2.049 3.330 ( 7.130 2.902 0.000) 7.698 3.370 ( 10.163 7.495 0.000) 12.628 3.412 ( 3.343 -4.907 0.000) 5.938 3.517 ( 7.261 -6.483 0.000) 9.734 3.826 ( 0.024 0.761 0.000) 0.762 3.859 ( 1.205 -2.694 0.000) 2.951 3.870 ( -1.050 -0.962 0.000) 1.424 3.915 ( 1.101 -4.318 0.000) 4.456 4.014 ( -1.733 0.874 0.000) 1.941 4.051 ( -3.169 -2.871 0.000) 4.277 4.144 ( -3.095 1.832 0.000) 3.596 4.200 ( -1.858 -3.809 0.000) 4.238 4.472 ( -0.010 2.411 0.000) 2.411 4.518 ( -1.127 -2.082 0.000) 2.367 4.552 ( -1.446 2.663 0.000) 3.030 4.564 ( -1.842 1.465 0.000) 2.353 4.769 ( 1.916 3.642 0.000) 4.115 4.832 ( 0.875 -2.423 0.000) 2.576 4.990 ( -2.076 2.248 0.000) 3.060 5.027 ( -2.026 -1.243 0.000) 2.377 5.282 ( -2.657 7.528 0.000) 7.983 5.418 ( -0.082 -6.120 0.000) 6.121 5.467 ( -2.528 3.008 0.000) 3.930 5.527 ( -1.689 -2.671 0.000) 3.160 7.930 ( 0.698 1.589 0.000) 1.736 7.973 ( 0.563 -2.517 0.000) 2.579 8.103 ( -1.576 5.720 0.000) 5.934 8.168 ( -1.648 2.606 0.000) 3.083 8.182 ( 0.869 4.284 0.000) 4.371 8.262 ( 2.737 -4.997 0.000) 5.698 8.278 ( 0.877 -4.822 0.000) 4.901 8.305 ( 2.152 -5.728 0.000) 6.119 8.431 ( -0.717 1.093 0.000) 1.307 8.451 ( -1.058 -0.737 0.000) 1.289 8.477 ( -1.101 0.772 0.000) 1.344 8.494 ( -0.465 -0.806 0.000) 0.930 8.990 ( 2.873 3.265 0.000) 4.350 9.050 ( 3.099 -2.543 0.000) 4.009 9.246 ( -1.034 4.774 0.000) 4.885 9.330 ( -0.668 -3.441 0.000) 3.505 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 13.237 7.659 0.000) 15.293 0.928 ( 11.452 -8.193 0.000) 14.081 0.979 ( 7.964 8.231 0.000) 11.453 1.107 ( 1.911 4.301 0.000) 4.707 1.144 ( -0.727 -0.039 0.000) 0.728 1.145 ( 0.323 -7.661 0.000) 7.668 1.328 ( -3.676 2.838 0.000) 4.644 1.377 ( 2.531 -0.959 0.000) 2.707 1.505 ( 0.048 -1.205 0.000) 1.206 1.511 ( -2.119 -2.475 0.000) 3.258 1.549 ( 0.236 2.206 0.000) 2.219 1.624 ( 0.980 -4.141 0.000) 4.255 1.794 ( 0.123 6.045 0.000) 6.046 1.891 ( -1.766 -3.097 0.000) 3.565 1.923 ( -1.689 3.881 0.000) 4.233 1.936 ( -1.151 2.823 0.000) 3.049 2.087 ( 2.012 1.691 0.000) 2.629 2.148 ( 3.547 4.088 0.000) 5.412 2.150 ( 4.833 -3.431 0.000) 5.927 2.191 ( -0.954 -0.281 0.000) 0.995 2.302 ( 9.358 10.868 0.000) 14.341 2.395 ( -2.135 1.764 0.000) 2.769 2.428 ( -3.781 -0.939 0.000) 3.896 2.442 ( 1.133 0.824 0.000) 1.401 2.476 ( 5.811 -0.778 0.000) 5.863 2.642 ( 8.890 -13.118 0.000) 15.847 2.691 ( 1.795 3.202 0.000) 3.670 2.790 ( 6.256 -6.440 0.000) 8.978 2.944 ( -1.382 2.534 0.000) 2.886 2.981 ( -4.569 -0.839 0.000) 4.645 3.016 ( -3.159 2.139 0.000) 3.815 3.056 ( -2.503 -1.496 0.000) 2.916 3.432 ( -0.222 0.456 0.000) 0.508 3.445 ( 2.231 -0.630 0.000) 2.318 3.528 ( 2.198 4.271 0.000) 4.803 3.611 ( 1.478 -2.325 0.000) 2.755 3.838 ( -1.371 0.008 0.000) 1.371 3.849 ( 2.000 1.214 0.000) 2.340 3.911 ( 3.181 -4.288 0.000) 5.339 3.918 ( -2.434 -6.099 0.000) 6.567 4.005 ( 2.701 0.284 0.000) 2.716 4.035 ( 3.291 -2.267 0.000) 3.996 4.112 ( 0.188 -0.190 0.000) 0.268 4.135 ( -4.024 -2.425 0.000) 4.698 4.468 ( -0.131 1.325 0.000) 1.331 4.489 ( -1.508 -0.511 0.000) 1.593 4.509 ( -2.816 2.311 0.000) 3.643 4.514 ( -2.809 1.766 0.000) 3.318 4.798 ( 0.888 3.313 0.000) 3.430 4.849 ( 0.566 -1.619 0.000) 1.715 4.933 ( -3.418 2.410 0.000) 4.182 4.972 ( -3.344 -1.291 0.000) 3.584 5.247 ( -0.422 8.847 0.000) 8.857 5.403 ( -3.663 4.136 0.000) 5.525 5.413 ( -0.167 -7.506 0.000) 7.508 5.486 ( -2.257 -3.796 0.000) 4.417 7.951 ( 1.394 1.490 0.000) 2.041 7.987 ( 0.877 -1.883 0.000) 2.077 8.073 ( -1.800 4.608 0.000) 4.947 8.120 ( -3.020 1.509 0.000) 3.376 8.210 ( 1.970 3.927 0.000) 4.393 8.277 ( 0.262 -1.141 0.000) 1.171 8.305 ( 1.873 -4.955 0.000) 5.297 8.358 ( 1.577 -7.390 0.000) 7.556 8.413 ( -1.055 0.932 0.000) 1.408 8.429 ( -0.940 -0.605 0.000) 1.118 8.447 ( -1.750 1.521 0.000) 2.318 8.478 ( -1.230 -1.373 0.000) 1.844 9.062 ( 4.002 3.582 0.000) 5.371 9.129 ( 4.451 -2.883 0.000) 5.303 9.223 ( -1.284 4.960 0.000) 5.124 9.311 ( -1.254 -3.676 0.000) 3.884 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 11.391 6.029 0.000) 12.889 1.106 ( 3.220 2.087 0.000) 3.837 1.106 ( 3.823 -1.267 0.000) 4.028 1.146 ( 1.282 -0.598 0.000) 1.415 1.148 ( -0.220 -1.717 0.000) 1.731 1.191 ( 7.506 -4.912 0.000) 8.971 1.217 ( -7.456 4.987 0.000) 8.970 1.346 ( -6.116 -7.505 0.000) 9.681 1.481 ( 1.182 4.772 0.000) 4.917 1.527 ( -2.388 5.194 0.000) 5.716 1.579 ( 6.193 -3.800 0.000) 7.266 1.645 ( 0.885 -5.083 0.000) 5.159 1.767 ( -2.063 4.551 0.000) 4.997 1.808 ( -7.264 4.398 0.000) 8.492 1.845 ( -1.080 -2.198 0.000) 2.449 1.873 ( -3.337 -1.023 0.000) 3.490 2.185 ( 6.729 4.681 0.000) 8.197 2.214 ( 4.059 0.580 0.000) 4.100 2.215 ( 3.052 0.322 0.000) 3.069 2.279 ( 3.883 -3.323 0.000) 5.111 2.329 ( -3.823 0.707 0.000) 3.888 2.340 ( -1.708 -0.264 0.000) 1.729 2.367 ( -6.526 4.672 0.000) 8.026 2.432 ( -3.028 -0.233 0.000) 3.037 2.636 ( 12.657 7.031 0.000) 14.479 2.783 ( 3.746 5.796 0.000) 6.901 2.803 ( 5.493 -5.683 0.000) 7.904 2.859 ( -3.572 0.181 0.000) 3.577 2.953 ( 1.308 0.777 0.000) 1.521 2.989 ( 3.030 -2.388 0.000) 3.858 2.989 ( 3.082 -2.411 0.000) 3.913 2.998 ( -2.857 -2.076 0.000) 3.531 3.393 ( -1.144 2.224 0.000) 2.500 3.446 ( -6.105 3.065 0.000) 6.831 3.478 ( 1.803 -5.792 0.000) 6.066 3.565 ( -5.904 -8.140 0.000) 10.056 3.851 ( 2.420 0.740 0.000) 2.531 3.871 ( 0.125 0.503 0.000) 0.519 3.885 ( -0.208 -2.423 0.000) 2.432 3.926 ( -2.482 -4.754 0.000) 5.363 4.075 ( 2.865 1.237 0.000) 3.121 4.089 ( 0.365 2.428 0.000) 2.455 4.133 ( 4.051 -3.566 0.000) 5.397 4.149 ( 1.883 -3.190 0.000) 3.704 4.455 ( -1.197 1.859 0.000) 2.211 4.456 ( -1.723 2.503 0.000) 3.039 4.467 ( -0.675 0.410 0.000) 0.790 4.468 ( -1.354 1.249 0.000) 1.842 4.816 ( 1.406 3.033 0.000) 3.343 4.860 ( 1.095 -1.225 0.000) 1.643 4.864 ( -3.236 2.677 0.000) 4.200 4.904 ( -3.161 -1.286 0.000) 3.413 5.269 ( 2.381 7.598 0.000) 7.962 5.330 ( -3.522 5.716 0.000) 6.714 5.419 ( 0.798 -6.847 0.000) 6.894 5.445 ( -1.754 -5.295 0.000) 5.578 7.986 ( 2.134 1.426 0.000) 2.566 8.012 ( 1.677 -0.642 0.000) 1.796 8.031 ( -2.290 2.297 0.000) 3.244 8.058 ( -2.952 0.518 0.000) 2.997 8.253 ( 1.985 3.066 0.000) 3.652 8.277 ( -0.418 1.544 0.000) 1.599 8.345 ( 1.751 -5.238 0.000) 5.523 8.366 ( -0.459 -5.849 0.000) 5.867 8.400 ( 0.041 0.940 0.000) 0.941 8.414 ( -1.326 1.217 0.000) 1.800 8.420 ( 0.225 -0.764 0.000) 0.797 8.444 ( -1.916 -1.298 0.000) 2.314 9.137 ( 3.357 4.104 0.000) 5.302 9.191 ( -2.044 4.641 0.000) 5.071 9.214 ( 3.853 -3.305 0.000) 5.076 9.276 ( -2.380 -3.624 0.000) 4.335 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 0.000 10.163) 10.163 0.329 ( 0.000 0.000 15.739) 15.739 0.567 ( 0.000 0.000 1.287) 1.287 0.673 ( 0.000 0.000 30.258) 30.258 0.974 ( 0.000 0.000 7.736) 7.736 0.989 ( 0.000 0.000 -3.498) 3.498 1.195 ( 0.000 0.000 -5.333) 5.333 1.414 ( 0.000 0.000 -4.797) 4.797 1.431 ( 0.000 0.000 4.119) 4.119 1.465 ( 0.000 0.000 -3.961) 3.961 1.639 ( 0.000 0.000 -1.029) 1.029 1.673 ( 0.000 0.000 -1.616) 1.616 1.727 ( 0.000 0.000 3.852) 3.852 1.787 ( 0.000 0.000 -3.211) 3.211 1.837 ( 0.000 0.000 -4.375) 4.375 1.962 ( 0.000 0.000 -3.367) 3.367 2.088 ( 0.000 0.000 -3.599) 3.599 2.217 ( 0.000 0.000 4.869) 4.869 2.234 ( 0.000 0.000 -5.314) 5.314 2.345 ( 0.000 0.000 5.845) 5.845 2.361 ( 0.000 0.000 4.507) 4.507 2.366 ( 0.000 0.000 1.734) 1.734 2.450 ( 0.000 0.000 2.724) 2.724 2.565 ( 0.000 0.000 -0.981) 0.981 2.646 ( 0.000 0.000 -0.436) 0.436 2.671 ( 0.000 0.000 0.116) 0.116 2.711 ( 0.000 0.000 -2.282) 2.282 2.789 ( 0.000 0.000 2.951) 2.951 2.815 ( 0.000 0.000 2.213) 2.213 2.837 ( 0.000 0.000 0.979) 0.979 2.926 ( 0.000 0.000 -6.899) 6.899 3.071 ( 0.000 0.000 -7.561) 7.561 3.093 ( 0.000 0.000 0.374) 0.374 3.150 ( 0.000 0.000 -1.879) 1.879 3.547 ( 0.000 0.000 0.901) 0.901 3.642 ( 0.000 0.000 -1.283) 1.283 3.766 ( 0.000 0.000 -0.553) 0.553 3.886 ( 0.000 0.000 -2.383) 2.383 3.995 ( 0.000 0.000 2.722) 2.722 4.030 ( 0.000 0.000 4.134) 4.134 4.107 ( 0.000 0.000 -0.176) 0.176 4.170 ( 0.000 0.000 1.667) 1.667 4.261 ( 0.000 0.000 -1.858) 1.858 4.274 ( 0.000 0.000 -1.119) 1.119 4.357 ( 0.000 0.000 -0.616) 0.616 4.370 ( 0.000 0.000 -0.446) 0.446 4.458 ( 0.000 0.000 1.021) 1.021 4.573 ( 0.000 0.000 -0.709) 0.709 4.624 ( 0.000 0.000 2.519) 2.519 4.827 ( 0.000 0.000 0.038) 0.038 4.861 ( 0.000 0.000 -2.121) 2.121 4.960 ( 0.000 0.000 -5.216) 5.216 5.295 ( 0.000 0.000 7.474) 7.474 5.448 ( 0.000 0.000 0.679) 0.679 5.515 ( 0.000 0.000 -0.828) 0.828 5.580 ( 0.000 0.000 -0.908) 0.908 7.845 ( 0.000 0.000 0.120) 0.120 7.943 ( 0.000 0.000 3.625) 3.625 7.995 ( 0.000 0.000 -3.841) 3.841 8.094 ( 0.000 0.000 0.743) 0.743 8.160 ( 0.000 0.000 0.019) 0.019 8.283 ( 0.000 0.000 -5.302) 5.302 8.412 ( 0.000 0.000 0.811) 0.811 8.456 ( 0.000 0.000 0.038) 0.038 8.480 ( 0.000 0.000 0.549) 0.549 8.503 ( 0.000 0.000 -0.476) 0.476 8.587 ( 0.000 0.000 4.677) 4.677 8.800 ( 0.000 0.000 -1.503) 1.503 8.874 ( 0.000 0.000 1.104) 1.104 9.039 ( 0.000 0.000 -0.954) 0.954 9.052 ( 0.000 0.000 -0.273) 0.273 9.114 ( 0.000 0.000 -0.485) 0.485 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 16.011 0.000 4.591) 16.656 0.526 ( 9.893 0.000 14.491) 17.546 0.661 ( 8.808 0.000 1.292) 8.903 0.901 ( 19.030 0.000 13.135) 23.124 1.036 ( 2.683 0.000 -2.270) 3.515 1.057 ( 9.675 0.000 8.793) 13.074 1.280 ( 5.017 0.000 -5.467) 7.420 1.425 ( 5.386 0.000 -0.319) 5.395 1.465 ( -0.871 0.000 -3.867) 3.964 1.469 ( 1.442 0.000 -1.790) 2.299 1.593 ( -5.172 0.000 -1.632) 5.424 1.649 ( -0.506 0.000 -0.313) 0.595 1.703 ( -1.042 0.000 1.774) 2.058 1.775 ( -1.132 0.000 -2.466) 2.713 1.845 ( -0.979 0.000 -0.110) 0.985 1.913 ( -3.607 0.000 -5.013) 6.176 2.012 ( -2.977 0.000 -2.796) 4.084 2.138 ( -5.399 0.000 2.838) 6.099 2.144 ( -7.276 0.000 -2.344) 7.644 2.269 ( -6.776 0.000 1.346) 6.908 2.345 ( -6.564 0.000 3.184) 7.296 2.357 ( -0.929 0.000 0.586) 1.098 2.449 ( 2.907 0.000 4.592) 5.435 2.513 ( -3.746 0.000 -0.420) 3.770 2.522 ( -1.887 0.000 7.076) 7.324 2.681 ( -0.028 0.000 0.072) 0.078 2.779 ( 4.002 0.000 -2.321) 4.626 2.853 ( 0.920 0.000 -2.500) 2.664 2.894 ( 7.302 0.000 -1.029) 7.374 2.937 ( 1.397 0.000 -5.165) 5.350 2.969 ( 10.110 0.000 1.922) 10.291 3.093 ( 0.522 0.000 1.645) 1.726 3.156 ( 8.668 0.000 -3.577) 9.376 3.188 ( 4.913 0.000 -0.914) 4.997 3.577 ( -2.122 0.000 -0.642) 2.217 3.653 ( -0.161 0.000 -0.213) 0.268 3.809 ( 3.736 0.000 -0.881) 3.839 3.902 ( 1.909 0.000 -2.242) 2.945 4.015 ( 1.798 0.000 2.557) 3.126 4.030 ( 0.681 0.000 3.828) 3.888 4.110 ( 0.361 0.000 -0.028) 0.362 4.196 ( 2.184 0.000 1.949) 2.927 4.257 ( -0.645 0.000 -2.023) 2.123 4.325 ( -2.326 0.000 -0.581) 2.398 4.340 ( -1.628 0.000 -0.705) 1.774 4.367 ( 0.178 0.000 -1.039) 1.054 4.484 ( 2.655 0.000 -5.100) 5.749 4.528 ( -4.754 0.000 -1.135) 4.888 4.631 ( 1.004 0.000 3.007) 3.170 4.833 ( 0.626 0.000 0.229) 0.667 4.852 ( -0.062 0.000 -2.491) 2.492 4.980 ( 1.084 0.000 -3.138) 3.320 5.168 ( -7.963 0.000 9.888) 12.695 5.396 ( -4.683 0.000 -0.189) 4.686 5.555 ( 0.993 0.000 -3.995) 4.116 5.573 ( -0.827 0.000 -1.050) 1.337 7.864 ( 1.800 0.000 0.085) 1.802 7.953 ( 0.901 0.000 3.648) 3.758 8.009 ( 0.986 0.000 -2.937) 3.098 8.079 ( -1.357 0.000 0.572) 1.472 8.165 ( 0.401 0.000 3.107) 3.133 8.288 ( 0.532 0.000 -5.056) 5.084 8.412 ( -0.063 0.000 0.850) 0.852 8.424 ( -2.614 0.000 -1.493) 3.010 8.465 ( -1.521 0.000 0.029) 1.522 8.495 ( -0.744 0.000 -0.511) 0.903 8.554 ( -2.695 0.000 3.774) 4.637 8.667 ( -3.654 0.000 -2.083) 4.206 8.960 ( 2.107 0.000 3.464) 4.055 9.051 ( 0.488 0.000 0.923) 1.044 9.089 ( 3.990 0.000 -1.343) 4.210 9.252 ( 6.863 0.000 -7.864) 10.437 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 10.112 0.000 10.726) 14.740 0.774 ( 15.620 0.000 1.216) 15.667 0.867 ( 11.074 0.000 -0.944) 11.114 1.072 ( 1.116 0.000 -1.569) 1.926 1.114 ( 5.245 0.000 -1.202) 5.381 1.272 ( -4.029 0.000 1.166) 4.195 1.325 ( -1.829 0.000 0.119) 1.833 1.386 ( 3.840 0.000 4.874) 6.205 1.443 ( -3.656 0.000 -5.982) 7.010 1.591 ( 2.407 0.000 -7.068) 7.466 1.649 ( 5.351 0.000 0.456) 5.370 1.673 ( 10.695 0.000 -0.421) 10.703 1.718 ( 2.556 0.000 2.460) 3.548 1.754 ( 0.155 0.000 -2.399) 2.404 1.764 ( -4.232 0.000 0.576) 4.271 1.890 ( -0.384 0.000 -0.914) 0.991 1.934 ( -6.469 0.000 -0.973) 6.542 2.025 ( -1.318 0.000 -0.823) 1.554 2.103 ( 2.221 0.000 0.570) 2.293 2.181 ( -1.179 0.000 -0.083) 1.182 2.237 ( -3.040 0.000 0.868) 3.162 2.320 ( -2.620 0.000 -3.495) 4.368 2.420 ( -2.186 0.000 3.697) 4.295 2.433 ( -4.105 0.000 0.444) 4.129 2.581 ( 2.697 0.000 1.929) 3.316 2.688 ( 1.807 0.000 2.781) 3.316 2.795 ( -2.706 0.000 -5.359) 6.003 2.863 ( 1.746 0.000 -1.696) 2.434 2.949 ( -1.667 0.000 -1.138) 2.019 3.002 ( 2.516 0.000 -1.346) 2.854 3.128 ( 2.977 0.000 4.659) 5.529 3.131 ( 5.604 0.000 3.455) 6.584 3.382 ( 12.880 0.000 -0.634) 12.896 3.398 ( 14.298 0.000 -0.657) 14.314 3.488 ( -4.602 0.000 1.662) 4.893 3.590 ( -6.031 0.000 1.205) 6.150 3.890 ( 3.969 0.000 -1.019) 4.098 3.963 ( 3.549 0.000 -2.058) 4.102 4.039 ( -0.530 0.000 2.851) 2.900 4.074 ( 2.435 0.000 1.635) 2.933 4.132 ( 2.983 0.000 0.922) 3.122 4.232 ( -1.666 0.000 -2.089) 2.672 4.235 ( 1.175 0.000 2.350) 2.628 4.252 ( -3.244 0.000 0.122) 3.247 4.294 ( -2.957 0.000 -1.344) 3.248 4.332 ( -2.863 0.000 0.601) 2.925 4.395 ( -7.852 0.000 -0.164) 7.854 4.490 ( -2.412 0.000 -4.332) 4.958 4.667 ( 2.491 0.000 2.785) 3.737 4.852 ( 1.329 0.000 0.564) 1.444 4.858 ( -0.384 0.000 -1.687) 1.730 4.990 ( -0.064 0.000 -0.503) 0.507 5.038 ( -4.259 0.000 5.596) 7.033 5.283 ( -6.234 0.000 -1.355) 6.379 5.549 ( -1.351 0.000 -2.010) 2.422 5.550 ( -0.985 0.000 -4.331) 4.442 7.908 ( 2.336 0.000 0.235) 2.348 7.973 ( 1.044 0.000 3.140) 3.309 8.020 ( -0.056 0.000 -0.452) 0.456 8.044 ( -2.116 0.000 0.496) 2.173 8.184 ( 1.858 0.000 2.599) 3.194 8.304 ( 0.919 0.000 -4.458) 4.552 8.375 ( -1.957 0.000 -3.200) 3.751 8.408 ( -0.917 0.000 0.612) 1.102 8.412 ( -3.119 0.000 -0.272) 3.131 8.473 ( -1.496 0.000 -0.299) 1.526 8.516 ( -0.566 0.000 2.194) 2.266 8.618 ( -2.231 0.000 -2.675) 3.483 9.000 ( 2.113 0.000 2.976) 3.650 9.060 ( 0.378 0.000 0.877) 0.956 9.186 ( 5.158 0.000 -0.457) 5.179 9.329 ( 1.605 0.000 -4.658) 4.927 ======================= Grid point 38 (16/36) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 10.136 0.000 5.372) 11.471 1.029 ( 6.471 0.000 -0.919) 6.536 1.069 ( 7.374 0.000 -3.853) 8.320 1.090 ( 2.018 0.000 -1.414) 2.464 1.140 ( -0.679 0.000 -3.508) 3.573 1.155 ( -6.121 0.000 1.832) 6.390 1.261 ( -0.832 0.000 2.013) 2.178 1.333 ( -6.894 0.000 -3.605) 7.779 1.465 ( 2.836 0.000 -4.051) 4.945 1.533 ( -4.282 0.000 -7.052) 8.250 1.683 ( 1.409 0.000 1.923) 2.384 1.712 ( -1.842 0.000 1.702) 2.508 1.736 ( 0.256 0.000 2.317) 2.331 1.741 ( 0.081 0.000 2.839) 2.840 1.811 ( -3.938 0.000 0.145) 3.941 1.820 ( -3.982 0.000 1.025) 4.112 2.009 ( 11.578 0.000 -5.223) 12.702 2.102 ( 1.865 0.000 -7.188) 7.426 2.158 ( 3.243 0.000 -1.764) 3.692 2.194 ( 1.000 0.000 -1.837) 2.092 2.247 ( 1.897 0.000 -0.322) 1.924 2.273 ( -2.526 0.000 -1.680) 3.034 2.381 ( 0.306 0.000 1.997) 2.020 2.387 ( -0.478 0.000 2.147) 2.200 2.640 ( 4.947 0.000 1.267) 5.106 2.732 ( -2.866 0.000 -2.153) 3.585 2.737 ( 2.125 0.000 2.697) 3.433 2.824 ( -6.941 0.000 -0.965) 7.008 2.947 ( 3.195 0.000 4.022) 5.137 3.006 ( -1.823 0.000 1.465) 2.338 3.171 ( 0.801 0.000 4.902) 4.967 3.181 ( -0.280 0.000 4.359) 4.368 3.410 ( -0.310 0.000 1.240) 1.278 3.462 ( -5.191 0.000 1.245) 5.338 3.641 ( 12.314 0.000 0.075) 12.314 3.715 ( 13.023 0.000 -1.245) 13.082 3.892 ( -5.141 0.000 -0.145) 5.143 3.984 ( -4.594 0.000 -2.155) 5.074 4.021 ( 1.973 0.000 1.513) 2.486 4.070 ( -2.365 0.000 0.141) 2.369 4.181 ( -0.759 0.000 0.166) 0.777 4.205 ( -1.392 0.000 -1.439) 2.002 4.236 ( 1.122 0.000 0.121) 1.129 4.253 ( -0.074 0.000 1.827) 1.829 4.268 ( 4.006 0.000 -0.091) 4.007 4.273 ( -2.347 0.000 1.395) 2.730 4.285 ( -1.147 0.000 -0.032) 1.147 4.403 ( -5.957 0.000 -1.998) 6.284 4.728 ( 3.688 0.000 2.541) 4.478 4.808 ( -3.999 0.000 1.872) 4.415 4.888 ( 2.311 0.000 0.647) 2.400 4.942 ( -3.088 0.000 0.525) 3.133 5.059 ( 4.212 0.000 -0.190) 4.216 5.162 ( -5.802 0.000 -1.515) 5.997 5.529 ( -0.516 0.000 -3.290) 3.330 5.531 ( -0.695 0.000 -4.112) 4.171 7.953 ( 2.253 0.000 0.520) 2.312 7.992 ( 0.891 0.000 2.155) 2.332 7.998 ( -2.284 0.000 0.694) 2.387 8.010 ( -0.832 0.000 1.164) 1.431 8.238 ( 3.366 0.000 0.098) 3.367 8.304 ( -2.192 0.000 -2.676) 3.460 8.347 ( -1.224 0.000 -1.610) 2.023 8.349 ( -0.754 0.000 -2.947) 3.042 8.411 ( 0.742 0.000 0.901) 1.167 8.439 ( -1.800 0.000 0.173) 1.808 8.528 ( 1.558 0.000 0.399) 1.608 8.570 ( -2.470 0.000 -1.231) 2.759 9.039 ( 1.669 0.000 1.783) 2.442 9.061 ( -0.453 0.000 1.092) 1.182 9.278 ( 3.833 0.000 -0.653) 3.888 9.330 ( -1.338 0.000 -2.007) 2.412 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 15.416 9.517) 18.117 0.574 ( 0.000 7.960 17.773) 19.474 0.731 ( 0.000 17.704 8.244) 19.529 0.816 ( 0.000 18.766 0.411) 18.770 0.920 ( 0.000 -4.885 10.006) 11.134 1.102 ( 0.000 8.674 2.256) 8.962 1.217 ( 0.000 2.152 -5.945) 6.322 1.384 ( 0.000 -1.928 -6.093) 6.391 1.430 ( 0.000 -4.215 2.896) 5.114 1.473 ( 0.000 0.239 -3.241) 3.249 1.611 ( 0.000 -5.774 -6.319) 8.560 1.611 ( 0.000 -2.309 -0.702) 2.413 1.669 ( 0.000 -1.379 2.045) 2.467 1.754 ( 0.000 1.620 0.681) 1.757 1.898 ( 0.000 -0.760 -5.963) 6.011 1.944 ( 0.000 -1.600 -1.722) 2.351 2.095 ( 0.000 2.668 -2.887) 3.931 2.124 ( 0.000 -8.978 -1.248) 9.064 2.152 ( 0.000 -5.233 3.123) 6.094 2.325 ( 0.000 -3.084 2.293) 3.843 2.350 ( 0.000 0.218 2.568) 2.577 2.375 ( 0.000 -0.611 6.142) 6.173 2.425 ( 0.000 -1.351 2.431) 2.782 2.530 ( 0.000 -3.409 -0.771) 3.495 2.588 ( 0.000 -4.465 1.349) 4.664 2.617 ( 0.000 -7.008 10.320) 12.475 2.716 ( 0.000 2.717 -1.663) 3.186 2.754 ( 0.000 1.819 -2.444) 3.047 2.895 ( 0.000 7.418 1.930) 7.665 2.936 ( 0.000 8.470 0.300) 8.475 2.957 ( 0.000 3.301 -6.809) 7.567 3.097 ( 0.000 1.924 -6.797) 7.064 3.153 ( 0.000 2.233 -2.416) 3.290 3.162 ( 0.000 1.108 -2.034) 2.316 3.496 ( 0.000 -4.895 0.648) 4.938 3.576 ( 0.000 -6.070 -0.887) 6.135 3.775 ( 0.000 1.122 -0.988) 1.495 3.866 ( 0.000 -1.914 -1.961) 2.740 3.958 ( 0.000 -3.085 -0.243) 3.095 3.980 ( 0.000 -6.861 0.752) 6.902 4.046 ( 0.000 0.132 2.067) 2.071 4.160 ( 0.000 -0.200 -0.820) 0.844 4.233 ( 0.000 -4.885 -1.034) 4.993 4.250 ( 0.000 -2.232 0.460) 2.279 4.415 ( 0.000 4.090 0.181) 4.094 4.459 ( 0.000 5.881 -0.909) 5.951 4.521 ( 0.000 4.219 0.229) 4.225 4.568 ( 0.000 -1.302 -0.888) 1.576 4.662 ( 0.000 3.798 1.893) 4.244 4.846 ( 0.000 -0.849 -2.271) 2.425 4.889 ( 0.000 3.204 -2.915) 4.332 4.973 ( 0.000 0.893 -4.947) 5.027 5.328 ( 0.000 2.943 6.851) 7.457 5.466 ( 0.000 1.900 1.333) 2.321 5.493 ( 0.000 -1.416 0.115) 1.421 5.610 ( 0.000 0.639 0.743) 0.980 7.886 ( 0.000 2.447 -2.763) 3.691 7.951 ( 0.000 1.330 1.395) 1.927 7.980 ( 0.000 -1.334 -3.274) 3.536 8.116 ( 0.000 2.170 0.317) 2.193 8.133 ( 0.000 -2.268 -1.569) 2.758 8.276 ( 0.000 -0.964 -4.078) 4.190 8.422 ( 0.000 0.911 0.780) 1.199 8.430 ( 0.000 -3.200 3.703) 4.895 8.473 ( 0.000 -0.888 1.393) 1.652 8.499 ( 0.000 -0.598 -0.301) 0.670 8.523 ( 0.000 -4.677 3.672) 5.946 8.538 ( 0.000 -7.173 6.699) 9.815 8.905 ( 0.000 2.481 0.895) 2.638 9.036 ( 0.000 -0.985 -1.785) 2.038 9.164 ( 0.000 4.142 -0.222) 4.148 9.269 ( 0.000 6.247 -6.500) 9.015 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.14 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 6.116 7.451 10.669) 14.379 0.662 ( 8.234 10.222 11.248) 17.286 0.845 ( 3.903 14.028 -0.226) 14.563 0.961 ( 7.770 0.652 6.196) 9.959 1.006 ( 12.369 3.572 2.773) 13.170 1.143 ( 5.965 7.080 5.739) 10.892 1.293 ( 2.999 0.236 -4.544) 5.450 1.404 ( 1.759 -2.462 -5.558) 6.328 1.451 ( -0.825 -5.238 0.015) 5.303 1.464 ( 3.544 2.584 0.389) 4.403 1.578 ( -1.550 -0.392 -6.522) 6.715 1.614 ( -0.849 -3.004 -0.240) 3.131 1.650 ( -0.046 -3.481 1.319) 3.722 1.773 ( 1.713 3.784 -0.420) 4.175 1.887 ( -1.827 -2.360 -5.090) 5.900 1.899 ( -2.329 1.143 -0.552) 2.652 2.034 ( -2.198 1.241 -1.588) 2.982 2.097 ( -2.419 -0.074 1.073) 2.647 2.154 ( -2.879 -1.625 -0.505) 3.344 2.265 ( -5.410 -0.189 -0.886) 5.485 2.340 ( -4.196 -1.590 3.601) 5.754 2.370 ( -1.255 0.598 1.463) 2.018 2.431 ( 0.514 -1.673 3.616) 4.017 2.489 ( 0.986 -2.514 3.596) 4.497 2.522 ( -2.834 0.805 2.978) 4.189 2.680 ( -0.693 -1.219 -0.461) 1.476 2.740 ( 6.852 -8.438 1.023) 10.917 2.784 ( 3.896 -2.024 -1.350) 4.594 2.865 ( -1.069 3.270 -1.008) 3.585 2.938 ( -1.642 1.084 -6.754) 7.035 3.028 ( 4.110 3.512 -0.001) 5.407 3.129 ( -0.314 0.726 0.468) 0.920 3.195 ( 6.337 4.979 -3.479) 8.777 3.262 ( 10.765 5.068 -0.282) 11.902 3.518 ( -0.024 -4.313 0.701) 4.370 3.626 ( 3.015 -3.107 0.338) 4.343 3.803 ( 2.482 -0.338 -1.006) 2.699 3.886 ( 1.936 -1.938 -2.266) 3.555 3.972 ( -0.543 -6.273 1.175) 6.405 3.973 ( 1.415 -3.583 0.025) 3.852 4.042 ( 0.371 -2.046 1.216) 2.409 4.141 ( -0.382 -0.828 0.998) 1.352 4.176 ( -3.851 -6.510 0.995) 7.629 4.278 ( -0.783 -3.336 -1.305) 3.666 4.429 ( 0.666 2.809 0.185) 2.893 4.464 ( -0.092 5.570 -0.284) 5.578 4.493 ( -2.452 4.585 0.148) 5.202 4.546 ( -1.908 -0.478 -0.676) 2.080 4.685 ( 1.776 3.988 0.364) 4.381 4.849 ( 0.291 -0.513 -1.729) 1.827 4.877 ( -0.699 3.010 -2.801) 4.170 4.980 ( 0.271 -0.062 -3.618) 3.629 5.239 ( -6.542 5.630 7.677) 11.551 5.418 ( -4.202 2.089 0.365) 4.707 5.510 ( 0.374 -2.739 -1.506) 3.148 5.586 ( -2.084 -0.337 0.098) 2.114 7.891 ( 0.770 1.750 -1.532) 2.450 7.959 ( 0.729 0.843 1.002) 1.499 7.999 ( 1.604 -0.701 -1.821) 2.526 8.101 ( -1.339 2.004 0.140) 2.414 8.173 ( 2.389 0.268 0.848) 2.549 8.263 ( -0.672 -2.014 -3.262) 3.892 8.401 ( -1.861 -2.458 -0.641) 3.149 8.420 ( -0.264 0.734 0.833) 1.141 8.466 ( -0.924 -0.378 0.563) 1.146 8.473 ( -2.545 -2.407 0.667) 3.566 8.503 ( -0.857 -2.217 0.563) 2.442 8.583 ( 1.999 -5.899 5.175) 8.098 8.930 ( 2.191 1.117 0.525) 2.515 9.065 ( 2.846 -1.573 -2.100) 3.871 9.150 ( -0.599 5.300 0.595) 5.366 9.306 ( 2.393 2.366 -5.014) 6.038 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.29 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 10.764 2.946 7.539) 13.468 0.865 ( 10.977 6.857 4.079) 13.570 0.958 ( 6.742 5.985 -2.218) 9.284 1.080 ( 3.756 0.420 1.356) 4.015 1.110 ( 3.405 0.171 -0.798) 3.501 1.265 ( -3.959 -2.184 -0.227) 4.528 1.318 ( -4.172 0.453 1.624) 4.500 1.366 ( 4.643 0.312 0.757) 4.715 1.455 ( 1.237 -1.144 -3.544) 3.924 1.576 ( -0.429 -5.840 -4.434) 7.346 1.585 ( 0.206 -3.772 -0.205) 3.783 1.612 ( 2.701 -0.647 -3.571) 4.524 1.697 ( 4.371 2.331 1.474) 5.169 1.805 ( -0.086 4.721 0.469) 4.745 1.873 ( 4.230 2.826 -1.859) 5.416 1.908 ( -1.075 2.052 -2.208) 3.200 1.965 ( -1.462 3.811 0.543) 4.118 2.053 ( -2.703 2.076 -0.311) 3.422 2.121 ( 2.750 1.851 -0.649) 3.377 2.184 ( -1.306 0.254 -0.737) 1.521 2.244 ( -3.347 0.930 -1.654) 3.847 2.339 ( -1.327 1.450 -1.265) 2.337 2.412 ( -0.798 -0.870 2.300) 2.585 2.456 ( -4.068 1.890 1.256) 4.658 2.570 ( 4.316 -1.118 3.149) 5.459 2.651 ( -1.313 -2.080 -0.642) 2.543 2.831 ( 0.866 0.315 -1.416) 1.690 2.846 ( 0.952 -0.924 -4.462) 4.655 2.909 ( 1.348 -4.558 -1.847) 5.100 2.972 ( 8.183 -2.647 2.270) 8.895 3.058 ( 1.243 -1.178 2.695) 3.193 3.138 ( 1.519 -1.730 4.251) 4.835 3.390 ( 10.388 2.642 -1.320) 10.799 3.453 ( 2.076 1.602 0.451) 2.661 3.489 ( 2.637 1.127 1.763) 3.366 3.618 ( -2.996 2.182 1.640) 4.053 3.856 ( 2.555 -2.327 -0.573) 3.503 3.950 ( 4.566 -1.870 -2.062) 5.348 3.958 ( -1.095 -7.924 0.953) 8.055 4.006 ( -1.181 -2.131 0.871) 2.587 4.080 ( 2.699 -4.065 -0.336) 4.891 4.090 ( -1.456 -8.251 -0.112) 8.379 4.165 ( 1.918 -2.849 0.539) 3.476 4.221 ( -3.759 -3.640 1.428) 5.424 4.412 ( -3.325 4.938 -0.684) 5.992 4.423 ( -3.040 4.993 -0.669) 5.884 4.444 ( -1.914 4.222 0.454) 4.658 4.516 ( -1.446 1.788 1.287) 2.635 4.716 ( 1.376 3.851 0.269) 4.098 4.851 ( 0.072 0.243 -0.509) 0.569 4.871 ( -0.406 1.311 -1.510) 2.041 4.975 ( -0.871 -1.263 -1.301) 2.011 5.127 ( -3.702 7.174 4.757) 9.370 5.317 ( -5.561 3.021 -1.038) 6.413 5.503 ( -0.776 -3.535 -2.964) 4.678 5.539 ( -2.352 -1.812 -1.396) 3.281 7.915 ( 1.468 0.587 -0.739) 1.745 7.973 ( 0.582 0.012 0.226) 0.624 8.032 ( 1.372 1.039 0.624) 1.831 8.066 ( -1.980 2.064 0.378) 2.886 8.200 ( 0.746 1.705 3.028) 3.554 8.272 ( 1.374 -2.847 -3.893) 5.015 8.367 ( -1.418 -1.258 -3.183) 3.704 8.408 ( -2.016 -0.417 0.994) 2.286 8.415 ( -1.675 0.417 -0.133) 1.731 8.446 ( -0.937 -1.879 0.103) 2.102 8.484 ( -0.916 -1.665 -0.008) 1.900 8.594 ( -0.625 -3.048 3.166) 4.439 8.977 ( 2.289 0.448 -0.641) 2.419 9.130 ( 2.271 0.996 -0.461) 2.522 9.157 ( 2.104 1.268 -0.558) 2.519 9.341 ( 1.123 0.236 -1.935) 2.250 ======================= Grid point 45 (20/36) ======================= q-point: ( 0.43 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 10.156 2.288 3.292) 10.919 1.026 ( 2.672 0.836 -2.048) 3.469 1.076 ( 5.017 -0.683 -3.412) 6.105 1.116 ( -0.473 0.565 -2.613) 2.715 1.142 ( -1.153 2.656 0.357) 2.917 1.203 ( -4.327 2.380 2.225) 5.417 1.271 ( 4.825 1.476 1.513) 5.268 1.358 ( -4.163 2.504 -2.959) 5.688 1.488 ( 2.028 0.566 -3.057) 3.712 1.539 ( -2.700 -4.730 -2.316) 5.918 1.594 ( 0.658 -2.706 0.933) 2.937 1.623 ( 0.123 0.581 0.950) 1.120 1.731 ( -0.249 -1.332 -0.894) 1.624 1.769 ( -3.334 -1.797 -0.917) 3.897 1.792 ( -4.117 -0.691 -0.334) 4.188 1.906 ( -0.835 5.971 2.798) 6.646 2.074 ( 6.316 2.588 -5.160) 8.556 2.098 ( 3.682 0.825 -3.551) 5.181 2.178 ( -2.116 2.039 -6.564) 7.192 2.196 ( 2.945 0.735 -1.255) 3.285 2.230 ( 4.655 -0.250 -0.425) 4.681 2.285 ( -4.343 0.709 -2.116) 4.883 2.353 ( -5.675 0.142 0.498) 5.698 2.504 ( 7.938 7.040 4.167) 11.399 2.621 ( -0.982 -5.934 -0.794) 6.067 2.665 ( 5.385 2.233 0.444) 5.846 2.797 ( -5.026 2.183 -1.259) 5.622 2.873 ( 0.480 2.364 -2.750) 3.658 2.915 ( 1.057 -0.967 5.124) 5.321 3.035 ( 0.067 1.926 4.665) 5.047 3.144 ( 3.238 -2.583 4.636) 6.217 3.169 ( 0.590 -1.480 6.018) 6.225 3.390 ( -1.232 -1.496 0.657) 2.047 3.449 ( -4.551 -0.583 1.302) 4.770 3.597 ( 8.025 -4.345 0.362) 9.133 3.701 ( 5.356 -2.824 -0.901) 6.122 3.874 ( -2.896 -2.431 0.682) 3.842 3.894 ( 0.719 -4.626 -1.149) 4.821 3.967 ( -1.133 -5.268 1.196) 5.519 4.011 ( -7.327 -2.038 -1.711) 7.795 4.057 ( 4.122 -4.311 -1.122) 6.069 4.115 ( 0.891 -5.651 -0.474) 5.740 4.221 ( 2.633 -2.648 1.240) 3.934 4.226 ( 2.323 -2.695 1.913) 4.039 4.334 ( -2.829 6.244 -1.216) 6.962 4.379 ( -0.752 4.640 -1.342) 4.888 4.412 ( -1.350 6.050 1.707) 6.430 4.469 ( -2.888 4.419 1.026) 5.377 4.750 ( 1.931 2.160 1.022) 3.072 4.836 ( -2.284 2.225 1.859) 3.691 4.868 ( 1.279 -0.537 -0.256) 1.411 4.937 ( -2.417 -1.313 0.729) 2.845 5.123 ( 2.706 5.867 -0.265) 6.466 5.211 ( -4.856 4.167 -1.291) 6.527 5.490 ( -0.372 -3.474 -3.578) 5.001 5.503 ( -1.047 -2.860 -2.780) 4.123 7.941 ( 0.935 -0.451 -0.803) 1.312 7.981 ( 0.236 -0.370 -0.455) 0.632 8.029 ( -1.317 2.147 1.387) 2.876 8.048 ( 0.245 2.609 2.291) 3.481 8.220 ( 1.035 -1.206 -0.932) 1.842 8.295 ( 0.613 -0.528 -0.415) 0.909 8.346 ( -0.710 -0.832 -2.801) 3.007 8.361 ( -1.428 1.564 -0.874) 2.291 8.408 ( 0.317 -0.419 0.299) 0.604 8.426 ( -1.115 -1.469 -0.656) 1.957 8.473 ( -0.135 -2.715 -0.194) 2.725 8.574 ( -0.898 -1.492 3.413) 3.831 9.012 ( 1.000 0.384 -1.893) 2.175 9.147 ( 0.312 5.165 2.568) 5.777 9.214 ( 2.015 -4.269 -3.888) 6.116 9.352 ( 0.098 0.308 0.838) 0.898 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 5.154 17.909) 18.636 0.787 ( 0.000 -7.188 11.862) 13.870 0.859 ( 0.000 16.252 4.976) 16.996 1.102 ( 0.000 8.586 -3.434) 9.248 1.133 ( 0.000 7.521 1.166) 7.611 1.157 ( 0.000 -10.359 -0.133) 10.360 1.307 ( 0.000 12.319 4.665) 13.173 1.382 ( 0.000 3.101 -6.462) 7.167 1.424 ( 0.000 7.210 -1.264) 7.320 1.475 ( 0.000 -0.586 -0.314) 0.665 1.485 ( 0.000 -5.051 -4.685) 6.889 1.537 ( 0.000 -5.187 -4.781) 7.054 1.684 ( 0.000 0.485 0.974) 1.088 1.752 ( 0.000 -2.858 -0.473) 2.897 1.875 ( 0.000 0.666 -7.822) 7.850 1.893 ( 0.000 -2.986 -3.256) 4.418 1.965 ( 0.000 -4.669 4.334) 6.370 1.994 ( 0.000 -7.679 4.466) 8.883 2.204 ( 0.000 5.087 -3.278) 6.052 2.256 ( 0.000 -2.130 4.823) 5.273 2.321 ( 0.000 -2.960 6.644) 7.274 2.335 ( 0.000 -2.515 -2.584) 3.606 2.422 ( 0.000 0.450 1.938) 1.989 2.445 ( 0.000 -2.676 1.769) 3.208 2.543 ( 0.000 -0.674 2.824) 2.903 2.545 ( 0.000 -1.090 5.944) 6.043 2.753 ( 0.000 1.079 -1.908) 2.192 2.766 ( 0.000 -0.240 -1.957) 1.971 3.008 ( 0.000 3.485 -5.573) 6.573 3.050 ( 0.000 0.318 -4.823) 4.834 3.103 ( 0.000 7.951 0.583) 7.972 3.155 ( 0.000 1.628 -1.502) 2.215 3.198 ( 0.000 3.827 -2.191) 4.410 3.221 ( 0.000 7.552 -1.729) 7.747 3.356 ( 0.000 -8.457 0.115) 8.458 3.415 ( 0.000 -9.294 -0.483) 9.307 3.802 ( 0.000 1.242 -1.650) 2.065 3.825 ( 0.000 -1.548 -1.662) 2.271 3.870 ( 0.000 -2.752 -0.986) 2.923 3.881 ( 0.000 -3.375 -1.917) 3.881 4.077 ( 0.000 2.342 2.483) 3.413 4.133 ( 0.000 -2.956 2.985) 4.201 4.182 ( 0.000 0.464 -1.226) 1.311 4.207 ( 0.000 -1.758 0.827) 1.943 4.470 ( 0.000 2.139 0.269) 2.156 4.511 ( 0.000 -1.572 -0.936) 1.829 4.569 ( 0.000 2.156 -0.002) 2.156 4.582 ( 0.000 1.260 -0.166) 1.270 4.744 ( 0.000 3.801 0.111) 3.802 4.810 ( 0.000 -2.559 -1.143) 2.803 4.945 ( 0.000 2.314 -4.051) 4.665 4.978 ( 0.000 -0.701 -4.529) 4.583 5.397 ( 0.000 3.375 4.612) 5.715 5.456 ( 0.000 -2.346 1.933) 3.039 5.523 ( 0.000 3.447 2.899) 4.504 5.588 ( 0.000 -2.471 3.187) 4.033 7.917 ( 0.000 1.157 -1.252) 1.705 7.947 ( 0.000 -1.728 -2.023) 2.660 8.006 ( 0.000 3.508 -3.713) 5.108 8.076 ( 0.000 -3.240 -3.885) 5.059 8.176 ( 0.000 3.424 -0.814) 3.519 8.240 ( 0.000 -2.547 -2.134) 3.322 8.373 ( 0.000 -0.912 7.191) 7.248 8.403 ( 0.000 -3.616 5.146) 6.289 8.448 ( 0.000 1.101 1.403) 1.784 8.472 ( 0.000 -1.224 1.044) 1.609 8.487 ( 0.000 0.160 0.033) 0.163 8.496 ( 0.000 -0.543 0.033) 0.544 8.959 ( 0.000 2.630 -0.028) 2.630 9.006 ( 0.000 -1.938 -1.039) 2.199 9.251 ( 0.000 3.860 -0.511) 3.894 9.306 ( 0.000 -1.167 -2.398) 2.667 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.14 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 4.477 6.906 12.865) 15.272 0.835 ( 4.104 -5.368 8.063) 10.520 0.913 ( 5.503 11.497 6.266) 14.203 1.102 ( -0.962 6.933 1.603) 7.181 1.133 ( 0.534 2.978 -2.442) 3.888 1.172 ( 0.826 -10.523 2.814) 10.924 1.318 ( 2.074 7.678 1.832) 8.161 1.377 ( 0.173 0.186 -5.535) 5.541 1.415 ( -0.786 1.624 -2.137) 2.797 1.487 ( -0.391 -5.252 -3.919) 6.565 1.514 ( 2.198 0.269 -1.558) 2.708 1.537 ( 0.386 -2.894 -5.523) 6.247 1.732 ( 6.267 7.729 0.430) 9.960 1.828 ( 4.234 1.010 0.341) 4.366 1.887 ( 1.728 3.460 -2.775) 4.761 1.925 ( 3.067 2.034 -2.221) 4.298 1.994 ( 0.588 -3.159 2.641) 4.160 2.040 ( 4.219 -8.590 -0.631) 9.591 2.182 ( -1.662 4.752 -1.583) 5.278 2.251 ( -3.119 -1.746 -2.291) 4.246 2.301 ( -0.632 -0.610 5.619) 5.687 2.367 ( 3.699 -2.996 4.267) 6.393 2.388 ( -1.353 -1.955 0.345) 2.403 2.405 ( -2.640 -3.096 -1.613) 4.376 2.543 ( -0.024 1.046 4.869) 4.981 2.576 ( 2.633 -3.117 4.137) 5.811 2.712 ( -1.915 1.210 -0.739) 2.383 2.744 ( -1.236 -1.800 -0.984) 2.395 2.940 ( -4.580 2.919 -5.159) 7.491 2.964 ( -4.256 0.601 -6.626) 7.898 3.091 ( -1.007 2.641 -0.139) 2.830 3.129 ( -1.888 -0.872 -0.623) 2.171 3.308 ( 8.503 5.690 -0.693) 10.255 3.378 ( 10.273 5.679 -0.015) 11.739 3.426 ( 5.170 -4.046 1.746) 6.793 3.525 ( 8.016 -6.516 0.403) 10.338 3.803 ( 0.498 0.518 -1.386) 1.561 3.832 ( 1.058 -2.506 -1.518) 3.115 3.871 ( 0.013 -2.136 -0.649) 2.232 3.892 ( 1.482 -3.676 -1.833) 4.367 4.040 ( -3.110 1.227 1.649) 3.727 4.080 ( -4.979 -2.830 1.408) 5.897 4.155 ( -1.533 1.481 1.336) 2.515 4.202 ( -1.481 -3.188 0.659) 3.576 4.479 ( 0.512 2.128 0.669) 2.289 4.519 ( -0.324 -1.752 0.163) 1.789 4.551 ( -1.197 2.494 -0.243) 2.777 4.562 ( -1.871 1.415 -0.275) 2.362 4.765 ( 1.747 3.569 -0.190) 3.978 4.823 ( 1.275 -2.060 -0.718) 2.527 4.933 ( -1.110 2.452 -3.729) 4.599 4.970 ( -0.767 -1.097 -3.938) 4.160 5.352 ( -3.807 5.002 4.241) 7.583 5.436 ( -1.985 -2.950 1.093) 3.720 5.489 ( -3.133 2.879 1.851) 4.640 5.554 ( -3.115 -2.691 2.076) 4.611 7.918 ( 0.340 1.267 -1.422) 1.934 7.950 ( 0.339 -1.665 -2.152) 2.742 8.032 ( 2.237 3.777 -1.966) 4.810 8.114 ( 1.883 -3.237 -3.314) 5.000 8.175 ( 0.738 2.651 -1.314) 3.049 8.235 ( -0.484 -1.843 -1.240) 2.273 8.353 ( -1.377 -0.078 4.543) 4.748 8.403 ( -0.475 -3.557 3.557) 5.052 8.442 ( -0.702 0.979 1.325) 1.791 8.466 ( -0.600 -1.309 1.034) 1.773 8.477 ( -0.850 0.628 0.400) 1.130 8.502 ( 0.686 -1.942 1.884) 2.791 8.976 ( 1.673 2.700 -1.108) 3.363 9.027 ( 2.037 -2.203 -1.970) 3.590 9.248 ( -0.213 4.132 0.112) 4.140 9.310 ( 0.352 -1.729 -1.548) 2.347 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.29 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 8.651 5.916 5.271) 11.732 0.936 ( 5.661 -2.888 0.705) 6.394 1.045 ( 5.511 5.361 3.665) 8.517 1.114 ( 2.265 0.965 2.263) 3.344 1.121 ( 0.832 1.162 -0.450) 1.498 1.185 ( -0.014 -4.784 3.190) 5.750 1.352 ( -2.045 2.452 0.259) 3.203 1.390 ( 2.647 0.694 0.571) 2.795 1.428 ( 3.296 -0.433 -4.578) 5.658 1.451 ( -2.783 -4.320 -3.190) 6.049 1.543 ( 1.479 -0.305 -2.002) 2.508 1.579 ( 2.086 -2.776 -3.535) 4.955 1.789 ( -1.565 5.055 -0.917) 5.370 1.864 ( -2.940 -1.503 -2.231) 3.984 1.911 ( -2.567 3.979 -1.042) 4.849 1.963 ( 0.859 0.947 1.615) 2.060 2.034 ( 6.218 2.830 -2.253) 7.193 2.080 ( -1.458 0.147 -0.605) 1.585 2.172 ( 0.983 1.780 -1.798) 2.714 2.189 ( -0.711 -0.072 -2.291) 2.400 2.292 ( -1.500 4.020 -5.217) 6.755 2.357 ( -2.026 -1.507 -3.744) 4.516 2.401 ( 7.610 2.780 5.277) 9.670 2.486 ( -1.844 -0.739 1.145) 2.293 2.544 ( 3.621 -0.182 4.400) 5.702 2.605 ( 1.422 -4.252 -0.874) 4.568 2.743 ( 5.617 -1.896 1.326) 6.075 2.795 ( 5.554 -4.798 0.264) 7.344 2.894 ( -0.709 1.778 -3.670) 4.139 2.926 ( 3.514 -1.621 -0.516) 3.904 3.074 ( -0.760 1.560 2.489) 3.034 3.105 ( -0.414 -1.487 2.754) 3.157 3.443 ( 2.059 1.772 1.401) 3.056 3.461 ( 1.193 -0.143 1.716) 2.095 3.542 ( 2.020 3.934 0.736) 4.483 3.628 ( 1.106 -2.716 1.269) 3.195 3.830 ( 1.324 -0.342 -0.900) 1.637 3.847 ( -0.113 -0.772 -0.026) 0.780 3.895 ( 2.564 -2.400 -0.395) 3.534 3.945 ( 0.109 -5.796 0.996) 5.882 3.985 ( 0.368 0.008 -1.365) 1.414 4.007 ( 1.288 -2.312 -1.898) 3.257 4.132 ( -0.344 -0.222 0.955) 1.039 4.156 ( -2.133 -2.386 1.947) 3.746 4.472 ( -1.834 1.418 0.142) 2.322 4.479 ( -2.699 0.933 -0.214) 2.864 4.521 ( -1.449 2.436 0.825) 2.952 4.541 ( -0.517 0.353 1.992) 2.088 4.795 ( 1.052 3.556 -0.147) 3.711 4.847 ( 0.660 -1.247 -0.139) 1.417 4.909 ( -1.204 2.127 -2.012) 3.166 4.947 ( -1.651 -1.540 -2.201) 3.153 5.278 ( -2.807 7.020 2.286) 7.899 5.383 ( -3.367 0.819 -0.914) 3.583 5.422 ( -2.813 -2.028 -0.084) 3.469 5.482 ( -3.681 -3.614 -0.251) 5.165 7.931 ( 0.811 1.107 -1.643) 2.140 7.959 ( 0.524 -1.391 -2.076) 2.553 8.072 ( 1.280 2.833 0.306) 3.123 8.108 ( -1.501 0.787 -0.520) 1.773 8.210 ( 0.780 -0.967 -1.865) 2.241 8.236 ( 1.760 -1.007 -1.052) 2.285 8.329 ( -0.900 0.574 1.673) 1.984 8.387 ( -0.946 -2.886 0.528) 3.082 8.424 ( -0.994 1.231 1.070) 1.910 8.450 ( -0.967 -0.404 0.439) 1.136 8.455 ( -1.263 0.902 1.242) 1.987 8.514 ( 0.181 -3.905 4.307) 5.816 9.018 ( 2.217 2.894 -3.280) 4.904 9.079 ( 2.888 -3.027 -3.953) 5.756 9.247 ( 0.181 4.431 1.545) 4.696 9.319 ( 0.539 -2.448 0.501) 2.557 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.43 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 6.617 2.207 -1.077) 7.058 1.041 ( 4.340 -1.841 -3.559) 5.907 1.072 ( 0.140 3.430 -1.749) 3.853 1.141 ( -1.617 -2.171 0.311) 2.725 1.161 ( 1.097 3.458 0.582) 3.674 1.252 ( 6.843 -4.205 3.244) 8.662 1.275 ( -4.029 4.317 3.558) 6.894 1.374 ( -4.681 -4.913 0.739) 6.826 1.461 ( 3.796 3.677 -0.586) 5.318 1.509 ( 1.394 2.634 -1.822) 3.494 1.575 ( 3.541 -2.728 0.723) 4.528 1.612 ( 1.267 -2.810 -2.547) 3.999 1.727 ( -6.692 -0.065 -1.936) 6.967 1.744 ( -2.216 -0.002 -4.500) 5.016 1.832 ( -4.734 5.780 -0.613) 7.496 1.952 ( -1.301 -3.778 2.756) 4.854 2.074 ( 0.817 2.778 -5.743) 6.431 2.128 ( 3.002 -1.196 -4.982) 5.939 2.225 ( 3.578 1.251 -2.652) 4.626 2.232 ( 2.937 0.535 -2.495) 3.891 2.261 ( 0.463 4.206 -3.639) 5.581 2.297 ( -3.443 0.180 -3.005) 4.573 2.376 ( -6.871 2.609 -0.075) 7.350 2.480 ( -1.972 -6.569 0.027) 6.859 2.661 ( 9.625 6.632 1.845) 11.834 2.721 ( 6.010 1.956 -0.760) 6.366 2.825 ( -2.571 0.073 -1.775) 3.125 2.836 ( 1.593 -2.691 -0.976) 3.276 2.975 ( 5.979 4.082 4.613) 8.584 3.063 ( 4.775 -2.964 4.790) 7.384 3.076 ( 2.832 0.116 6.693) 7.268 3.120 ( 1.580 -2.870 7.298) 8.000 3.390 ( -3.512 2.315 0.040) 4.207 3.465 ( -4.279 1.133 0.762) 4.492 3.487 ( -1.288 -4.087 1.492) 4.538 3.578 ( -4.832 -7.184 0.990) 8.714 3.847 ( 1.572 0.614 -0.490) 1.757 3.859 ( 0.554 0.014 -0.801) 0.974 3.889 ( -0.896 -2.690 0.119) 2.838 3.912 ( -2.490 -4.384 -1.256) 5.196 4.068 ( 3.933 1.802 -0.437) 4.349 4.076 ( 2.652 1.716 -0.910) 3.287 4.151 ( 1.787 -3.435 0.918) 3.979 4.159 ( 1.484 -3.371 1.065) 3.834 4.419 ( -2.129 2.188 -1.188) 3.276 4.432 ( -1.750 0.868 -1.034) 2.210 4.504 ( -0.532 2.812 2.454) 3.769 4.525 ( -0.829 0.824 2.779) 3.015 4.811 ( 0.618 3.384 -0.229) 3.448 4.860 ( 1.348 -0.737 0.365) 1.579 4.882 ( -1.294 1.394 0.955) 2.129 4.904 ( -2.516 -1.357 -0.168) 2.864 5.261 ( 1.096 7.039 -0.589) 7.148 5.310 ( -3.411 5.301 -1.651) 6.516 5.395 ( -0.026 -5.653 -2.040) 6.010 5.421 ( -2.210 -4.979 -1.997) 5.802 7.945 ( 0.447 0.821 -2.265) 2.450 7.968 ( 0.306 -1.097 -2.526) 2.771 8.071 ( -0.829 1.837 2.042) 2.868 8.088 ( -0.278 0.680 1.672) 1.826 8.218 ( 0.402 1.488 -1.558) 2.191 8.278 ( 1.580 -3.286 -2.336) 4.331 8.316 ( -0.457 1.307 0.509) 1.476 8.372 ( -0.467 -2.789 -0.996) 2.998 8.411 ( -0.126 1.411 0.894) 1.675 8.426 ( -1.114 3.064 1.861) 3.754 8.438 ( -0.436 -1.282 0.488) 1.439 8.509 ( -0.384 -4.254 5.336) 6.835 9.053 ( 1.033 3.140 -4.889) 5.901 9.126 ( 1.434 -3.965 -5.588) 7.001 9.252 ( 0.163 4.622 2.865) 5.440 9.328 ( 0.251 -2.641 2.416) 3.588 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.000 0.000 6.344) 6.344 0.512 ( 0.000 0.000 -3.218) 3.218 0.662 ( 0.000 0.000 13.142) 13.142 0.892 ( 0.000 0.000 -7.367) 7.367 1.097 ( 0.000 0.000 -1.754) 1.754 1.106 ( 0.000 0.000 1.043) 1.043 1.195 ( 0.000 0.000 15.975) 15.975 1.333 ( 0.000 0.000 -2.703) 2.703 1.468 ( 0.000 0.000 6.551) 6.551 1.516 ( 0.000 0.000 3.500) 3.500 1.601 ( 0.000 0.000 -2.177) 2.177 1.627 ( 0.000 0.000 2.718) 2.718 1.690 ( 0.000 0.000 -9.296) 9.296 1.777 ( 0.000 0.000 -2.740) 2.740 1.815 ( 0.000 0.000 3.527) 3.527 1.867 ( 0.000 0.000 -3.475) 3.475 2.017 ( 0.000 0.000 -2.310) 2.310 2.072 ( 0.000 0.000 -8.079) 8.079 2.320 ( 0.000 0.000 4.497) 4.497 2.384 ( 0.000 0.000 -0.986) 0.986 2.474 ( 0.000 0.000 5.370) 5.370 2.487 ( 0.000 0.000 6.161) 6.161 2.499 ( 0.000 0.000 1.953) 1.953 2.536 ( 0.000 0.000 -1.663) 1.663 2.614 ( 0.000 0.000 -1.988) 1.988 2.654 ( 0.000 0.000 -3.502) 3.502 2.690 ( 0.000 0.000 1.857) 1.857 2.773 ( 0.000 0.000 -6.533) 6.533 2.850 ( 0.000 0.000 2.664) 2.664 2.852 ( 0.000 0.000 1.075) 1.075 2.856 ( 0.000 0.000 0.565) 0.565 2.923 ( 0.000 0.000 -5.201) 5.201 3.091 ( 0.000 0.000 0.017) 0.017 3.109 ( 0.000 0.000 -1.665) 1.665 3.574 ( 0.000 0.000 1.542) 1.542 3.609 ( 0.000 0.000 -1.738) 1.738 3.778 ( 0.000 0.000 1.781) 1.781 3.831 ( 0.000 0.000 -2.822) 2.822 4.051 ( 0.000 0.000 2.311) 2.311 4.085 ( 0.000 0.000 -0.635) 0.635 4.128 ( 0.000 0.000 3.665) 3.665 4.206 ( 0.000 0.000 -3.322) 3.322 4.210 ( 0.000 0.000 1.907) 1.907 4.245 ( 0.000 0.000 -1.519) 1.519 4.348 ( 0.000 0.000 -0.044) 0.044 4.356 ( 0.000 0.000 -0.709) 0.709 4.490 ( 0.000 0.000 1.976) 1.976 4.536 ( 0.000 0.000 -2.274) 2.274 4.707 ( 0.000 0.000 4.548) 4.548 4.798 ( 0.000 0.000 -3.848) 3.848 4.835 ( 0.000 0.000 0.962) 0.962 4.874 ( 0.000 0.000 -2.881) 2.881 5.441 ( 0.000 0.000 6.010) 6.010 5.467 ( 0.000 0.000 1.139) 1.139 5.493 ( 0.000 0.000 -1.232) 1.232 5.539 ( 0.000 0.000 -3.221) 3.221 7.863 ( 0.000 0.000 1.702) 1.702 7.916 ( 0.000 0.000 -3.286) 3.286 8.034 ( 0.000 0.000 4.740) 4.740 8.121 ( 0.000 0.000 2.027) 2.027 8.124 ( 0.000 0.000 -3.332) 3.332 8.183 ( 0.000 0.000 -3.917) 3.917 8.437 ( 0.000 0.000 1.228) 1.228 8.454 ( 0.000 0.000 -0.336) 0.336 8.483 ( 0.000 0.000 0.087) 0.087 8.490 ( 0.000 0.000 -0.613) 0.613 8.682 ( 0.000 0.000 4.062) 4.062 8.754 ( 0.000 0.000 -2.824) 2.824 8.916 ( 0.000 0.000 2.847) 2.847 8.984 ( 0.000 0.000 -3.306) 3.306 9.072 ( 0.000 0.000 1.293) 1.293 9.098 ( 0.000 0.000 -1.077) 1.077 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 11.635 0.000 4.218) 12.376 0.627 ( 9.363 0.000 -3.204) 9.896 0.819 ( 11.117 0.000 12.707) 16.883 1.004 ( 6.835 0.000 -2.412) 7.248 1.102 ( 0.220 0.000 2.251) 2.261 1.133 ( 4.142 0.000 -6.131) 7.399 1.268 ( 5.475 0.000 7.334) 9.152 1.355 ( 1.974 0.000 -3.156) 3.722 1.482 ( 2.539 0.000 5.634) 6.180 1.514 ( -0.625 0.000 2.258) 2.342 1.582 ( -2.396 0.000 4.137) 4.781 1.631 ( 1.243 0.000 -0.236) 1.265 1.674 ( 0.179 0.000 -4.785) 4.789 1.776 ( -2.312 0.000 -7.985) 8.313 1.817 ( -1.060 0.000 5.711) 5.809 1.863 ( 0.913 0.000 2.106) 2.296 1.947 ( -3.077 0.000 -3.063) 4.342 2.014 ( -3.799 0.000 -9.139) 9.897 2.204 ( -7.716 0.000 3.387) 8.426 2.267 ( -8.410 0.000 -2.020) 8.649 2.389 ( -6.480 0.000 1.676) 6.693 2.391 ( -7.671 0.000 1.368) 7.792 2.503 ( -3.100 0.000 -0.256) 3.111 2.505 ( -1.293 0.000 0.478) 1.379 2.658 ( 0.433 0.000 6.308) 6.322 2.693 ( 1.685 0.000 0.986) 1.952 2.720 ( 1.053 0.000 -2.272) 2.504 2.805 ( 3.667 0.000 -7.022) 7.922 2.837 ( 1.382 0.000 0.950) 1.677 2.871 ( 5.232 0.000 -1.545) 5.456 3.016 ( 10.452 0.000 2.208) 10.683 3.062 ( 9.218 0.000 -2.431) 9.534 3.149 ( 6.976 0.000 0.972) 7.044 3.167 ( 6.693 0.000 -0.905) 6.754 3.593 ( -0.167 0.000 1.804) 1.812 3.633 ( 0.809 0.000 -1.626) 1.816 3.810 ( 3.138 0.000 1.159) 3.345 3.851 ( 2.277 0.000 -2.466) 3.356 4.067 ( 1.586 0.000 2.149) 2.671 4.097 ( 1.378 0.000 -0.235) 1.398 4.121 ( -0.563 0.000 3.448) 3.494 4.199 ( -0.756 0.000 -3.379) 3.462 4.245 ( 2.876 0.000 2.484) 3.800 4.294 ( 2.618 0.000 -2.179) 3.406 4.328 ( -1.958 0.000 -0.185) 1.966 4.338 ( -1.263 0.000 -1.066) 1.653 4.460 ( -2.639 0.000 1.089) 2.854 4.494 ( -4.077 0.000 -1.863) 4.483 4.712 ( 0.697 0.000 4.170) 4.228 4.791 ( -0.018 0.000 -3.283) 3.283 4.850 ( 1.327 0.000 1.603) 2.081 4.905 ( 2.449 0.000 -3.483) 4.258 5.326 ( -8.389 0.000 5.048) 9.790 5.385 ( -6.730 0.000 -1.152) 6.828 5.513 ( -0.262 0.000 -0.096) 0.280 5.539 ( -0.909 0.000 -1.934) 2.137 7.884 ( 1.906 0.000 1.787) 2.612 7.938 ( 1.934 0.000 -3.260) 3.790 8.040 ( 0.304 0.000 4.205) 4.216 8.091 ( -1.592 0.000 -0.003) 1.592 8.172 ( 2.958 0.000 -1.092) 3.153 8.196 ( 1.301 0.000 -3.306) 3.553 8.428 ( -3.173 0.000 1.048) 3.342 8.435 ( -0.375 0.000 0.783) 0.868 8.463 ( -2.026 0.000 0.074) 2.027 8.479 ( -0.816 0.000 -1.024) 1.309 8.614 ( -4.881 0.000 1.847) 5.218 8.639 ( -5.913 0.000 -0.886) 5.979 9.014 ( 3.999 0.000 1.956) 4.452 9.053 ( 4.121 0.000 -1.836) 4.512 9.081 ( 2.153 0.000 1.898) 2.870 9.137 ( 4.392 0.000 -3.609) 5.684 ======================= Grid point 72 (27/36) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 12.319 0.000 1.107) 12.369 0.831 ( 10.195 0.000 -2.058) 10.401 0.975 ( 5.126 0.000 12.657) 13.656 1.072 ( 1.144 0.000 1.572) 1.944 1.109 ( -0.425 0.000 -0.503) 0.659 1.202 ( 0.901 0.000 -7.620) 7.673 1.322 ( 0.363 0.000 -0.023) 0.364 1.372 ( -1.023 0.000 -3.375) 3.527 1.417 ( -6.881 0.000 0.200) 6.884 1.443 ( -7.056 0.000 -3.901) 8.063 1.675 ( 2.569 0.000 1.603) 3.028 1.718 ( 1.809 0.000 -1.798) 2.550 1.729 ( 12.821 0.000 3.817) 13.377 1.774 ( 4.075 0.000 -0.671) 4.130 1.800 ( 1.680 0.000 6.758) 6.963 1.876 ( -0.002 0.000 0.159) 0.159 1.908 ( -3.190 0.000 -1.314) 3.450 1.967 ( -1.229 0.000 -5.541) 5.676 2.116 ( -0.523 0.000 0.860) 1.006 2.150 ( -2.367 0.000 -2.325) 3.318 2.247 ( -5.135 0.000 0.686) 5.180 2.269 ( -4.220 0.000 -1.358) 4.433 2.435 ( -2.920 0.000 0.257) 2.931 2.447 ( -3.137 0.000 -0.434) 3.167 2.646 ( -0.704 0.000 2.782) 2.870 2.690 ( -2.201 0.000 -3.083) 3.788 2.730 ( 1.546 0.000 2.240) 2.722 2.809 ( -0.669 0.000 -4.114) 4.168 2.964 ( 6.474 0.000 2.122) 6.813 2.995 ( 5.779 0.000 -0.367) 5.790 3.189 ( 6.483 0.000 1.668) 6.694 3.192 ( 5.025 0.000 1.397) 5.216 3.379 ( 13.657 0.000 0.170) 13.658 3.384 ( 13.371 0.000 -0.436) 13.378 3.541 ( -3.936 0.000 3.008) 4.954 3.591 ( -4.936 0.000 -1.275) 5.098 3.885 ( 3.646 0.000 0.653) 3.704 3.916 ( 3.464 0.000 -2.130) 4.067 4.097 ( 0.103 0.000 2.204) 2.206 4.109 ( -0.695 0.000 1.220) 1.404 4.150 ( 3.888 0.000 0.746) 3.959 4.183 ( -0.270 0.000 -2.308) 2.324 4.253 ( -3.948 0.000 0.048) 3.949 4.264 ( -4.474 0.000 -1.141) 4.617 4.294 ( 1.182 0.000 2.858) 3.092 4.336 ( -1.485 0.000 -0.685) 1.635 4.392 ( -5.365 0.000 0.045) 5.365 4.413 ( -1.828 0.000 -2.468) 3.071 4.740 ( 2.144 0.000 3.689) 4.267 4.808 ( 1.535 0.000 -2.803) 3.196 4.882 ( 1.689 0.000 2.521) 3.035 4.950 ( 1.563 0.000 -3.216) 3.576 5.156 ( -7.720 0.000 4.906) 9.147 5.238 ( -7.317 0.000 -2.976) 7.899 5.485 ( -2.031 0.000 -1.069) 2.296 5.502 ( -2.498 0.000 -2.054) 3.235 7.930 ( 2.501 0.000 1.873) 3.125 7.981 ( 2.041 0.000 -2.658) 3.351 8.038 ( -0.456 0.000 2.416) 2.459 8.056 ( -1.887 0.000 0.402) 1.929 8.226 ( 2.151 0.000 0.031) 2.151 8.231 ( 1.948 0.000 -1.845) 2.683 8.344 ( -4.030 0.000 1.192) 4.203 8.386 ( -4.151 0.000 -1.773) 4.514 8.438 ( -0.368 0.000 1.478) 1.523 8.462 ( -0.920 0.000 -0.761) 1.194 8.542 ( -2.113 0.000 0.635) 2.207 8.566 ( -2.114 0.000 -1.960) 2.883 9.056 ( 1.252 0.000 2.082) 2.429 9.077 ( 0.478 0.000 0.219) 0.526 9.184 ( 5.415 0.000 0.854) 5.482 9.235 ( 4.218 0.000 -3.768) 5.655 ======================= Grid point 73 (28/36) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 4.482 0.000 -1.568) 4.748 0.989 ( 5.311 0.000 -2.066) 5.698 1.072 ( -0.854 0.000 -0.276) 0.898 1.072 ( 0.228 0.000 1.758) 1.773 1.092 ( 4.859 0.000 4.263) 6.464 1.188 ( -1.792 0.000 0.662) 1.911 1.283 ( -4.419 0.000 -1.656) 4.719 1.297 ( -3.018 0.000 0.765) 3.113 1.347 ( 0.035 0.000 -5.341) 5.341 1.366 ( -1.461 0.000 -6.367) 6.533 1.723 ( 2.234 0.000 1.458) 2.668 1.735 ( 0.856 0.000 0.436) 0.961 1.788 ( -1.846 0.000 1.209) 2.207 1.790 ( -0.983 0.000 1.491) 1.786 1.834 ( -1.491 0.000 3.257) 3.582 1.861 ( -2.428 0.000 2.460) 3.456 1.942 ( 3.717 0.000 -2.406) 4.428 1.965 ( 0.397 0.000 -5.710) 5.724 2.136 ( 2.294 0.000 0.013) 2.294 2.156 ( 1.137 0.000 -1.622) 1.981 2.234 ( 1.582 0.000 -0.499) 1.659 2.239 ( 0.205 0.000 -1.110) 1.129 2.399 ( -1.156 0.000 0.060) 1.158 2.399 ( -1.564 0.000 -0.088) 1.566 2.673 ( 4.074 0.000 0.968) 4.187 2.687 ( 2.378 0.000 -1.363) 2.741 2.742 ( -0.821 0.000 -0.044) 0.823 2.773 ( -3.439 0.000 -2.411) 4.199 3.067 ( 3.960 0.000 4.405) 5.923 3.084 ( 2.824 0.000 2.932) 4.071 3.248 ( 0.000 0.000 1.996) 1.996 3.248 ( -0.526 0.000 1.800) 1.875 3.447 ( -1.378 0.000 1.987) 2.418 3.476 ( -4.271 0.000 -0.376) 4.287 3.652 ( 12.319 0.000 1.144) 12.372 3.683 ( 12.345 0.000 -1.627) 12.452 3.899 ( -4.114 0.000 0.949) 4.222 3.934 ( -4.056 0.000 -2.302) 4.664 4.051 ( -1.525 0.000 1.091) 1.875 4.067 ( -2.828 0.000 -0.477) 2.869 4.186 ( -0.187 0.000 -0.195) 0.270 4.187 ( -1.284 0.000 0.102) 1.288 4.237 ( 2.306 0.000 -0.055) 2.307 4.242 ( 4.486 0.000 -0.874) 4.570 4.286 ( -1.641 0.000 0.780) 1.817 4.292 ( -1.897 0.000 0.318) 1.923 4.317 ( -1.675 0.000 2.148) 2.724 4.359 ( -3.788 0.000 -1.990) 4.279 4.793 ( 2.892 0.000 2.997) 4.164 4.830 ( -0.113 0.000 -0.297) 0.317 4.910 ( 1.194 0.000 1.547) 1.955 4.943 ( -2.154 0.000 -0.902) 2.336 5.069 ( -0.212 0.000 1.513) 1.528 5.117 ( -4.478 0.000 -2.545) 5.151 5.452 ( -0.892 0.000 -2.250) 2.420 5.458 ( -1.464 0.000 -2.536) 2.929 7.976 ( 2.026 0.000 1.535) 2.542 8.006 ( -0.202 0.000 -0.697) 0.726 8.024 ( -0.712 0.000 0.563) 0.908 8.028 ( -0.458 0.000 0.738) 0.869 8.253 ( 0.761 0.000 1.049) 1.296 8.259 ( 0.565 0.000 -0.746) 0.936 8.298 ( -0.532 0.000 -1.288) 1.393 8.315 ( -2.386 0.000 -1.713) 2.938 8.434 ( 0.043 0.000 1.086) 1.086 8.443 ( -0.852 0.000 0.163) 0.867 8.523 ( -0.016 0.000 -0.437) 0.437 8.535 ( -1.132 0.000 -1.640) 1.992 9.076 ( 0.744 0.000 1.320) 1.515 9.083 ( 0.039 0.000 0.657) 0.659 9.268 ( 2.708 0.000 -0.032) 2.708 9.286 ( 0.865 0.000 -1.782) 1.981 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 20.905 1.722) 20.976 0.723 ( 0.000 12.921 4.021) 13.532 0.803 ( 0.000 13.193 4.577) 13.964 0.913 ( 0.000 1.558 2.291) 2.770 1.084 ( 0.000 0.938 -3.994) 4.103 1.107 ( 0.000 1.739 0.783) 1.907 1.278 ( 0.000 6.486 8.199) 10.455 1.318 ( 0.000 -1.282 1.230) 1.777 1.427 ( 0.000 -3.584 2.280) 4.248 1.481 ( 0.000 -5.572 2.897) 6.280 1.531 ( 0.000 -4.774 -1.907) 5.141 1.561 ( 0.000 -3.572 -3.221) 4.810 1.709 ( 0.000 1.994 0.931) 2.200 1.778 ( 0.000 0.456 -1.589) 1.653 1.824 ( 0.000 -3.042 2.477) 3.923 1.915 ( 0.000 2.194 1.024) 2.421 1.999 ( 0.000 -5.077 -10.113) 11.316 2.002 ( 0.000 1.579 -5.111) 5.349 2.240 ( 0.000 -5.748 4.572) 7.345 2.312 ( 0.000 -4.097 -1.610) 4.402 2.471 ( 0.000 -2.064 1.696) 2.672 2.475 ( 0.000 -3.640 4.057) 5.450 2.506 ( 0.000 0.218 5.974) 5.978 2.527 ( 0.000 -2.122 2.577) 3.338 2.597 ( 0.000 -1.195 -1.516) 1.930 2.666 ( 0.000 -1.941 -6.301) 6.593 2.685 ( 0.000 1.093 0.089) 1.096 2.722 ( 0.000 -1.576 -1.507) 2.180 2.865 ( 0.000 2.157 1.415) 2.580 2.930 ( 0.000 3.568 -2.319) 4.256 2.942 ( 0.000 8.134 1.587) 8.287 2.971 ( 0.000 6.777 -2.973) 7.400 3.109 ( 0.000 1.243 -1.251) 1.764 3.116 ( 0.000 0.719 -1.771) 1.912 3.519 ( 0.000 -5.207 1.418) 5.397 3.551 ( 0.000 -5.511 -1.475) 5.705 3.779 ( 0.000 0.161 1.387) 1.397 3.822 ( 0.000 -0.963 -2.278) 2.473 3.958 ( 0.000 -6.734 0.469) 6.750 3.974 ( 0.000 -8.138 -0.844) 8.182 4.101 ( 0.000 -0.267 2.682) 2.696 4.149 ( 0.000 -0.706 -1.527) 1.682 4.232 ( 0.000 -1.712 1.150) 2.062 4.253 ( 0.000 -0.772 -0.410) 0.874 4.423 ( 0.000 4.726 0.536) 4.756 4.438 ( 0.000 5.275 -0.919) 5.354 4.528 ( 0.000 2.799 0.586) 2.860 4.546 ( 0.000 0.545 -1.082) 1.211 4.717 ( 0.000 1.333 3.136) 3.408 4.786 ( 0.000 -0.306 -3.211) 3.226 4.864 ( 0.000 1.625 0.157) 1.632 4.893 ( 0.000 1.190 -2.581) 2.842 5.442 ( 0.000 0.581 3.269) 3.320 5.482 ( 0.000 -0.360 -1.081) 1.139 5.517 ( 0.000 3.913 3.651) 5.352 5.589 ( 0.000 3.273 -2.495) 4.115 7.869 ( 0.000 0.519 0.839) 0.987 7.910 ( 0.000 -0.557 -2.937) 2.989 8.017 ( 0.000 -1.295 3.800) 4.015 8.087 ( 0.000 -2.855 -2.720) 3.943 8.134 ( 0.000 1.150 1.654) 2.014 8.193 ( 0.000 0.355 -3.717) 3.733 8.441 ( 0.000 0.279 0.853) 0.898 8.451 ( 0.000 -0.343 0.003) 0.343 8.480 ( 0.000 -0.193 0.100) 0.218 8.487 ( 0.000 -0.283 -0.561) 0.628 8.606 ( 0.000 -5.384 3.079) 6.203 8.629 ( 0.000 -7.291 1.254) 7.398 8.936 ( 0.000 1.360 2.083) 2.488 8.987 ( 0.000 -0.091 -2.612) 2.613 9.161 ( 0.000 4.798 0.130) 4.800 9.181 ( 0.000 6.375 -2.143) 6.726 ======================= Grid point 78 (30/36) ======================= q-point: ( 0.14 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 4.786 9.635 2.889) 11.140 0.805 ( 3.918 13.906 -1.181) 14.495 0.917 ( 6.419 7.862 10.346) 14.493 1.024 ( 6.691 1.146 2.429) 7.210 1.117 ( 1.080 1.930 1.679) 2.777 1.149 ( 5.782 3.551 -8.164) 10.616 1.294 ( 1.432 2.054 3.753) 4.511 1.339 ( 2.396 -1.495 -0.329) 2.844 1.449 ( 0.642 -4.140 1.133) 4.341 1.478 ( -0.072 -5.747 2.775) 6.382 1.526 ( 1.341 -1.032 0.837) 1.888 1.585 ( 1.063 -2.360 -2.481) 3.585 1.701 ( -0.123 -0.494 2.721) 2.768 1.767 ( 0.124 0.042 1.177) 1.185 1.810 ( -0.678 0.608 -2.246) 2.424 1.899 ( -2.115 2.439 -1.363) 3.504 1.951 ( 0.891 1.202 -2.691) 3.079 2.039 ( 0.227 1.813 -6.364) 6.621 2.170 ( -5.192 -1.972 2.484) 6.084 2.240 ( -5.946 -2.850 -1.841) 6.845 2.374 ( -8.544 -0.593 1.205) 8.649 2.407 ( -4.810 -1.112 0.306) 4.946 2.481 ( -3.915 -0.739 1.638) 4.308 2.552 ( -2.393 2.769 1.496) 3.954 2.609 ( 3.598 -3.729 4.796) 7.061 2.676 ( -1.022 -0.218 0.301) 1.087 2.732 ( 6.730 -7.224 -2.140) 10.103 2.755 ( 2.367 -2.367 -1.652) 3.733 2.799 ( -2.462 2.164 -4.127) 5.270 2.868 ( 2.119 0.383 0.565) 2.226 3.040 ( 4.876 1.972 1.158) 5.386 3.085 ( 4.590 0.721 -3.095) 5.583 3.169 ( 6.869 5.114 0.159) 8.565 3.261 ( 12.767 5.723 0.013) 13.991 3.542 ( 1.159 -3.553 1.140) 3.907 3.624 ( 4.309 -2.370 -0.385) 4.933 3.800 ( 2.194 -0.851 0.841) 2.499 3.838 ( 1.836 -1.265 -2.181) 3.119 3.973 ( 1.642 -6.905 0.278) 7.103 3.981 ( 0.607 -8.189 -0.253) 8.216 4.084 ( -1.175 -1.876 2.401) 3.265 4.131 ( -1.494 -2.930 -1.794) 3.747 4.206 ( -2.815 -2.984 1.178) 4.268 4.267 ( 0.644 -1.167 0.147) 1.341 4.436 ( 0.363 4.547 0.315) 4.572 4.447 ( 0.428 6.677 -0.895) 6.751 4.499 ( -2.601 3.293 0.439) 4.219 4.526 ( -1.266 1.390 -1.001) 2.131 4.726 ( 1.024 1.587 3.022) 3.564 4.796 ( 0.966 0.359 -2.945) 3.120 4.855 ( -0.381 0.954 0.080) 1.030 4.910 ( 1.243 0.031 -2.420) 2.721 5.354 ( -6.608 2.347 2.630) 7.490 5.438 ( -6.723 4.365 1.359) 8.130 5.489 ( -0.868 -1.267 -0.453) 1.602 5.571 ( -2.243 1.729 -1.077) 3.030 7.884 ( 1.465 0.096 0.970) 1.760 7.926 ( 1.375 -1.061 -2.732) 3.237 8.025 ( 0.826 -0.694 2.279) 2.522 8.111 ( -0.042 0.857 0.893) 1.238 8.154 ( 3.433 -1.495 -0.696) 3.809 8.195 ( 0.289 -0.027 -3.522) 3.534 8.418 ( -3.498 -0.600 1.120) 3.721 8.436 ( -0.517 0.009 0.484) 0.709 8.465 ( -1.132 0.156 -0.076) 1.145 8.474 ( -1.207 -0.633 -0.413) 1.423 8.524 ( -4.381 -3.678 0.916) 5.793 8.658 ( -0.154 -2.282 1.801) 2.911 8.953 ( 2.181 -1.699 1.611) 3.200 9.013 ( 1.911 -1.857 -2.560) 3.695 9.158 ( 0.305 5.186 0.179) 5.198 9.233 ( 3.948 4.669 -1.688) 6.343 ======================= Grid point 79 (31/36) ======================= q-point: ( 0.29 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 9.126 3.111 2.200) 9.890 0.906 ( 5.397 6.310 -1.636) 8.463 1.003 ( 2.777 1.535 7.153) 7.826 1.080 ( 0.115 1.127 0.905) 1.450 1.149 ( 1.809 4.026 1.756) 4.751 1.220 ( 1.293 2.203 -3.520) 4.349 1.300 ( -1.064 -1.469 -2.768) 3.309 1.375 ( -2.855 0.330 0.423) 2.905 1.408 ( 0.161 -0.225 -2.084) 2.102 1.461 ( -2.682 -0.648 -2.680) 3.847 1.589 ( 0.826 -6.213 1.018) 6.350 1.626 ( 5.073 -3.507 1.519) 6.351 1.726 ( 1.906 -1.423 2.310) 3.316 1.806 ( 1.603 1.711 -1.954) 3.052 1.827 ( -1.667 -0.971 -1.931) 2.729 1.895 ( 5.296 5.666 1.132) 7.837 1.978 ( 1.202 5.244 0.736) 5.430 2.037 ( -1.007 4.454 -1.520) 4.813 2.111 ( 1.055 -0.540 0.228) 1.207 2.152 ( -1.077 -1.006 -2.224) 2.668 2.187 ( -8.749 -1.920 -1.537) 9.088 2.310 ( -4.100 0.953 -1.198) 4.376 2.446 ( 1.826 1.149 0.767) 2.290 2.467 ( -5.067 1.733 0.042) 5.356 2.618 ( -2.987 -2.122 -0.977) 3.793 2.665 ( 0.525 -0.846 4.668) 4.773 2.771 ( 0.086 1.742 -3.212) 3.655 2.787 ( 1.662 -1.881 -2.352) 3.440 2.899 ( 7.609 -4.145 0.450) 8.677 3.020 ( 10.677 -1.553 1.577) 10.903 3.100 ( 3.284 -1.820 1.143) 3.924 3.201 ( 5.468 -3.628 1.448) 6.720 3.379 ( 12.625 5.040 0.059) 13.594 3.467 ( 5.242 3.220 0.592) 6.181 3.521 ( -2.574 -0.714 1.097) 2.888 3.640 ( -2.060 2.929 0.419) 3.605 3.850 ( 2.001 -2.871 -0.034) 3.499 3.907 ( 5.077 -0.916 -1.396) 5.345 3.987 ( -0.319 -8.246 1.427) 8.375 4.016 ( 1.031 -4.592 -0.292) 4.715 4.066 ( -2.128 -6.223 -0.110) 6.578 4.082 ( -2.862 -7.248 -0.879) 7.842 4.172 ( 2.283 -1.983 0.334) 3.042 4.262 ( -1.057 -3.265 1.551) 3.766 4.401 ( -4.180 5.151 -0.251) 6.639 4.408 ( -3.298 5.389 -0.653) 6.352 4.458 ( -0.814 5.378 0.690) 5.483 4.521 ( -0.640 5.307 -0.458) 5.365 4.757 ( 1.919 1.578 3.288) 4.122 4.824 ( 1.829 1.376 -2.578) 3.447 4.857 ( 0.541 -0.819 0.669) 1.188 4.932 ( 0.815 -1.696 -2.280) 2.956 5.219 ( -6.222 4.843 3.353) 8.568 5.288 ( -7.392 4.425 -1.602) 8.763 5.454 ( -2.224 -2.282 -1.219) 3.412 5.507 ( -3.708 -0.330 -1.186) 3.907 7.918 ( 1.558 -0.936 1.006) 2.078 7.953 ( 1.033 -1.952 -1.931) 2.934 8.047 ( 1.280 1.141 0.463) 1.776 8.092 ( -1.315 2.087 2.005) 3.179 8.202 ( 0.402 -1.246 -2.088) 2.465 8.235 ( 3.682 -0.897 -0.819) 3.878 8.338 ( -3.684 -0.004 0.675) 3.745 8.407 ( -2.595 1.217 -0.219) 2.875 8.435 ( -1.322 0.016 0.952) 1.629 8.447 ( -1.323 -1.704 0.390) 2.192 8.471 ( -1.113 -1.432 -1.184) 2.166 8.637 ( -1.428 1.820 0.776) 2.440 8.990 ( 1.075 -2.741 1.768) 3.434 9.072 ( 3.819 -5.643 -3.267) 7.557 9.172 ( 0.909 5.317 0.655) 5.434 9.311 ( 3.516 2.798 -0.742) 4.554 ======================= Grid point 80 (32/36) ======================= q-point: ( 0.43 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 2.751 1.210 -0.806) 3.112 1.001 ( 2.906 -0.735 -1.952) 3.577 1.006 ( -0.636 -1.496 -1.100) 1.963 1.115 ( 3.176 1.941 3.824) 5.336 1.171 ( 0.082 3.579 1.779) 3.998 1.241 ( -2.146 3.829 1.393) 4.605 1.273 ( 1.466 -0.381 -2.837) 3.216 1.299 ( -1.747 2.018 -2.661) 3.769 1.410 ( -1.095 5.811 -2.512) 6.425 1.434 ( -0.169 4.193 -3.532) 5.485 1.610 ( 1.746 -6.274 0.609) 6.541 1.704 ( 2.277 -3.195 2.891) 4.874 1.732 ( -0.977 -5.706 1.456) 5.969 1.756 ( -2.173 -1.730 0.115) 2.780 1.784 ( -3.245 -2.164 -0.927) 4.010 1.950 ( -1.786 4.960 1.902) 5.604 2.013 ( 1.531 4.362 -3.061) 5.545 2.033 ( 0.618 4.883 -2.520) 5.530 2.074 ( -1.179 -4.166 -1.310) 4.524 2.169 ( 3.676 0.175 -0.948) 3.801 2.217 ( 6.041 -0.767 -0.632) 6.122 2.242 ( -3.300 0.171 -1.381) 3.582 2.351 ( -6.602 -0.280 -0.267) 6.613 2.522 ( 0.242 5.001 -0.865) 5.081 2.601 ( 4.760 -3.363 -0.182) 5.831 2.697 ( 2.563 1.592 1.355) 3.308 2.768 ( -1.632 1.710 -1.052) 2.587 2.814 ( 0.894 1.589 -1.680) 2.479 3.026 ( 4.846 -0.357 3.270) 5.857 3.149 ( 3.572 2.792 3.651) 5.821 3.216 ( 3.758 -2.197 2.050) 4.812 3.266 ( 0.326 0.493 2.582) 2.649 3.411 ( -3.109 -2.966 1.076) 4.430 3.466 ( -2.806 -0.261 0.164) 2.822 3.619 ( 4.484 -3.481 1.750) 5.940 3.672 ( 8.478 -1.781 -1.818) 8.851 3.872 ( 0.374 -4.469 -0.710) 4.540 3.900 ( -5.687 -2.686 1.840) 6.553 3.951 ( -6.230 -1.815 -2.481) 6.947 4.006 ( -0.118 -7.329 0.887) 7.384 4.040 ( 4.410 -3.824 -0.385) 5.850 4.096 ( 0.811 -5.528 -0.962) 5.670 4.241 ( 1.547 -2.974 0.556) 3.398 4.262 ( 1.250 -3.150 1.027) 3.541 4.328 ( -1.630 5.955 0.684) 6.212 4.352 ( -1.202 5.005 -1.258) 5.299 4.446 ( -0.701 6.990 1.376) 7.158 4.475 ( -3.072 7.014 -0.352) 7.665 4.790 ( 0.983 0.191 2.067) 2.296 4.859 ( 1.318 2.028 0.282) 2.435 4.871 ( 0.699 -0.816 0.339) 1.126 4.937 ( -0.329 -2.248 -0.663) 2.366 5.127 ( -2.693 5.797 0.679) 6.428 5.179 ( -2.878 4.460 -1.368) 5.482 5.419 ( -1.017 -2.658 -2.274) 3.643 5.446 ( -1.891 -1.825 -1.890) 3.237 7.936 ( 0.325 -2.014 0.154) 2.045 7.967 ( 0.499 -2.322 -0.672) 2.468 8.061 ( -0.385 2.539 1.397) 2.924 8.078 ( 0.433 2.500 0.356) 2.562 8.203 ( -0.279 -1.669 -0.550) 1.780 8.287 ( 0.541 0.006 -0.311) 0.624 8.295 ( 0.124 -0.619 -1.511) 1.638 8.365 ( -1.209 4.274 0.737) 4.503 8.413 ( -0.781 -1.573 -0.075) 1.758 8.428 ( -0.515 -1.755 0.838) 2.012 8.458 ( -0.332 -1.220 -1.062) 1.651 8.614 ( -0.725 2.628 0.477) 2.768 9.003 ( 0.356 -2.635 0.739) 2.759 9.133 ( 1.792 -7.196 -2.849) 7.944 9.187 ( 0.466 5.498 0.961) 5.600 9.361 ( 1.341 1.999 0.140) 2.411 ======================= Grid point 84 (33/36) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 1.276 3.658) 3.874 0.925 ( 0.000 1.774 0.744) 1.924 0.979 ( 0.000 9.119 6.657) 11.290 1.075 ( 0.000 6.665 0.768) 6.709 1.152 ( 0.000 5.695 0.869) 5.761 1.253 ( 0.000 0.271 -2.602) 2.616 1.291 ( 0.000 4.197 7.473) 8.570 1.307 ( 0.000 -3.365 -1.320) 3.614 1.374 ( 0.000 0.063 -5.305) 5.305 1.433 ( 0.000 -4.881 -1.403) 5.079 1.491 ( 0.000 -0.098 0.229) 0.250 1.501 ( 0.000 9.943 4.076) 10.746 1.679 ( 0.000 -8.110 0.155) 8.111 1.770 ( 0.000 -8.975 -1.455) 9.092 1.784 ( 0.000 3.725 0.080) 3.726 1.811 ( 0.000 -0.360 -3.051) 3.072 2.029 ( 0.000 2.637 0.691) 2.726 2.081 ( 0.000 0.615 -3.328) 3.385 2.130 ( 0.000 -0.190 4.483) 4.487 2.228 ( 0.000 -4.524 -2.860) 5.352 2.373 ( 0.000 -3.650 2.452) 4.397 2.412 ( 0.000 -4.836 0.660) 4.881 2.468 ( 0.000 -1.272 1.467) 1.942 2.472 ( 0.000 -1.346 0.531) 1.447 2.602 ( 0.000 0.618 2.476) 2.552 2.617 ( 0.000 -1.121 0.526) 1.238 2.713 ( 0.000 1.072 -1.248) 1.645 2.723 ( 0.000 0.027 -1.552) 1.552 2.918 ( 0.000 2.516 -1.348) 2.854 2.950 ( 0.000 -0.491 -3.695) 3.727 3.118 ( 0.000 2.888 0.367) 2.911 3.124 ( 0.000 1.184 -0.925) 1.502 3.159 ( 0.000 8.556 -0.599) 8.577 3.180 ( 0.000 9.873 -1.862) 10.047 3.373 ( 0.000 -8.644 1.214) 8.729 3.399 ( 0.000 -8.992 -1.096) 9.059 3.786 ( 0.000 0.420 0.122) 0.437 3.798 ( 0.000 -1.001 -0.938) 1.372 3.846 ( 0.000 -3.433 -1.002) 3.576 3.846 ( 0.000 -3.564 -0.916) 3.680 4.109 ( 0.000 0.867 0.842) 1.209 4.130 ( 0.000 -1.139 -1.335) 1.755 4.219 ( 0.000 0.420 2.393) 2.429 4.234 ( 0.000 -0.896 0.936) 1.296 4.480 ( 0.000 1.387 0.622) 1.520 4.494 ( 0.000 0.215 -0.726) 0.757 4.567 ( 0.000 1.434 0.013) 1.434 4.574 ( 0.000 1.109 -0.531) 1.230 4.755 ( 0.000 1.919 0.916) 2.126 4.781 ( 0.000 -0.560 -1.466) 1.570 4.889 ( 0.000 0.949 -1.013) 1.389 4.903 ( 0.000 -0.233 -2.254) 2.266 5.460 ( 0.000 1.021 1.649) 1.940 5.476 ( 0.000 -0.447 0.094) 0.457 5.597 ( 0.000 3.251 3.142) 4.521 5.630 ( 0.000 0.254 0.245) 0.353 7.883 ( 0.000 0.751 -0.771) 1.077 7.897 ( 0.000 -0.687 -1.978) 2.094 8.002 ( 0.000 0.161 1.425) 1.434 8.030 ( 0.000 -2.427 -1.235) 2.724 8.163 ( 0.000 1.509 -0.013) 1.509 8.188 ( 0.000 -0.821 -2.313) 2.455 8.442 ( 0.000 -0.376 0.723) 0.815 8.442 ( 0.000 -0.214 0.466) 0.513 8.478 ( 0.000 -0.025 0.067) 0.071 8.481 ( 0.000 -0.283 -0.237) 0.369 8.526 ( 0.000 -1.791 2.572) 3.134 8.532 ( 0.000 -2.305 1.971) 3.033 8.962 ( 0.000 1.141 0.455) 1.228 8.980 ( 0.000 -0.619 -1.211) 1.360 9.244 ( 0.000 2.754 0.070) 2.755 9.261 ( 0.000 1.360 -1.566) 2.074 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.14 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.706 6.241 1.624) 6.487 0.931 ( 0.075 -1.327 2.113) 2.496 1.071 ( 4.391 5.232 5.815) 8.970 1.105 ( 1.993 7.189 2.558) 7.887 1.225 ( 4.813 3.666 1.519) 6.238 1.241 ( -2.714 0.808 3.638) 4.611 1.263 ( 2.220 -1.420 -2.997) 3.991 1.336 ( -0.064 0.066 1.366) 1.369 1.351 ( -0.627 -0.805 -3.074) 3.239 1.386 ( -0.239 -2.382 -3.727) 4.430 1.477 ( 3.087 -2.919 0.160) 4.252 1.540 ( -4.269 -5.441 3.899) 7.939 1.701 ( 6.138 5.367 -3.641) 8.930 1.799 ( 0.672 0.303 -3.569) 3.644 1.871 ( 5.266 3.805 1.451) 6.657 1.913 ( 8.454 -0.883 0.921) 8.550 1.986 ( -1.540 3.255 -2.729) 4.518 2.071 ( -2.305 -4.299 0.635) 4.919 2.133 ( -0.071 2.888 0.441) 2.923 2.193 ( -3.040 -1.850 -2.390) 4.287 2.358 ( -7.022 -0.111 0.903) 7.080 2.380 ( -6.461 -1.090 -0.968) 6.624 2.423 ( 1.605 -3.557 1.875) 4.330 2.474 ( 5.991 -7.269 3.322) 9.988 2.615 ( -0.623 1.732 1.896) 2.642 2.635 ( 2.017 -0.819 0.759) 2.305 2.683 ( -2.724 0.791 -1.020) 3.014 2.711 ( -1.180 -1.788 -1.856) 2.834 2.852 ( -3.029 1.993 -2.216) 4.249 2.873 ( -1.710 -0.181 -1.589) 2.341 3.077 ( -0.093 1.455 -0.498) 1.541 3.092 ( -0.046 -0.027 -1.890) 1.890 3.317 ( 10.479 8.071 0.858) 13.255 3.372 ( 11.443 4.583 -0.341) 12.331 3.468 ( 6.546 -3.339 1.668) 7.536 3.525 ( 9.168 -6.714 -0.409) 11.371 3.788 ( 0.598 -0.025 0.011) 0.598 3.806 ( 1.140 -1.616 -0.935) 2.188 3.852 ( 0.585 -3.471 -0.666) 3.582 3.858 ( 1.667 -3.677 -1.135) 4.194 4.064 ( -4.189 0.040 0.759) 4.258 4.081 ( -4.531 -1.680 -0.761) 4.892 4.193 ( -2.412 1.109 1.415) 3.008 4.230 ( -1.087 -2.125 1.320) 2.728 4.497 ( 1.301 1.922 0.855) 2.474 4.525 ( 2.291 -0.633 0.126) 2.381 4.541 ( -2.115 2.098 -0.327) 2.997 4.551 ( -1.863 1.177 -0.611) 2.287 4.771 ( 1.553 2.350 0.922) 2.964 4.801 ( 1.823 -0.317 -1.456) 2.354 4.879 ( -0.874 1.188 -1.067) 1.820 4.901 ( -0.271 -0.883 -2.157) 2.346 5.407 ( -4.434 2.599 1.067) 5.249 5.453 ( -2.669 -1.818 0.382) 3.252 5.536 ( -5.585 3.875 1.918) 7.063 5.585 ( -4.304 -0.756 0.538) 4.403 7.889 ( 0.688 0.396 -0.595) 0.993 7.903 ( 0.645 -1.004 -1.783) 2.146 8.031 ( 2.643 1.473 0.738) 3.115 8.080 ( 3.789 -2.930 -0.252) 4.797 8.158 ( -0.212 1.379 -0.126) 1.401 8.185 ( -0.210 -1.064 -2.546) 2.768 8.415 ( -2.613 0.400 1.202) 2.904 8.428 ( -1.522 -0.722 0.239) 1.701 8.463 ( -1.286 -0.013 0.172) 1.297 8.466 ( -0.694 -0.119 -0.260) 0.751 8.506 ( -0.712 1.571 1.689) 2.414 8.574 ( 2.236 -4.615 2.596) 5.748 8.957 ( -0.134 1.236 -0.411) 1.309 8.984 ( 0.234 -1.259 -1.667) 2.102 9.249 ( 0.672 3.336 0.034) 3.403 9.283 ( 1.906 0.235 -0.750) 2.062 ======================= Grid point 86 (35/36) ======================= q-point: ( 0.29 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 4.017 2.084 0.382) 4.541 0.940 ( 1.017 -1.928 0.286) 2.199 1.106 ( -0.806 5.658 2.826) 6.376 1.134 ( 0.968 4.937 0.360) 5.044 1.197 ( -0.106 -1.054 3.320) 3.485 1.241 ( -1.558 -1.684 -0.102) 2.296 1.316 ( 0.673 3.469 -0.284) 3.545 1.369 ( 2.709 -1.195 0.426) 2.992 1.394 ( 4.505 -0.757 -0.659) 4.615 1.429 ( 1.347 -3.272 -1.845) 3.990 1.492 ( 1.985 0.277 -0.121) 2.008 1.558 ( 4.556 -3.883 1.387) 6.144 1.745 ( -3.104 2.268 -2.267) 4.463 1.783 ( -2.072 -1.375 -4.836) 5.438 1.899 ( -4.115 5.263 -0.053) 6.680 1.986 ( 1.669 1.086 0.559) 2.068 2.040 ( 2.133 -0.547 1.265) 2.540 2.071 ( 0.004 -0.672 -1.013) 1.216 2.114 ( 0.560 1.897 -1.634) 2.566 2.130 ( -1.542 -0.090 -1.911) 2.457 2.214 ( -4.372 3.507 -2.104) 5.987 2.287 ( -3.168 -2.798 -2.122) 4.730 2.483 ( 4.183 2.143 2.038) 5.123 2.499 ( -5.103 0.876 0.269) 5.184 2.600 ( -2.239 0.893 0.338) 2.434 2.646 ( 4.416 -1.801 4.712) 6.704 2.732 ( 5.435 -2.033 -1.152) 5.916 2.754 ( 4.645 -3.561 -3.861) 7.012 2.866 ( 5.812 2.091 0.234) 6.181 2.936 ( 7.869 -4.492 0.589) 9.080 3.113 ( 3.320 1.263 1.158) 3.736 3.141 ( 4.420 -1.856 0.722) 4.849 3.492 ( 3.485 3.210 2.703) 5.455 3.505 ( 1.384 0.644 1.712) 2.294 3.540 ( 1.363 4.150 -1.128) 4.511 3.648 ( 0.957 -3.477 0.474) 3.637 3.810 ( 1.115 -0.401 -0.755) 1.405 3.843 ( 1.032 -3.941 -0.227) 4.081 3.895 ( 4.888 0.290 0.176) 4.900 3.946 ( 6.377 -3.791 -0.449) 7.432 3.971 ( -5.367 -2.339 -0.297) 5.862 3.974 ( -2.989 -2.279 -0.742) 3.831 4.149 ( -0.861 0.488 0.578) 1.145 4.192 ( -1.997 -3.240 1.089) 3.959 4.474 ( -3.602 1.870 0.167) 4.062 4.478 ( -3.269 1.499 -0.142) 3.600 4.544 ( 0.993 2.852 0.994) 3.179 4.574 ( 1.172 0.051 0.852) 1.450 4.804 ( 1.223 2.819 1.157) 3.284 4.845 ( 2.212 -0.333 -0.622) 2.322 4.866 ( 0.161 1.297 -1.093) 1.704 4.895 ( -0.274 -1.641 -2.218) 2.773 5.314 ( -4.260 4.200 0.763) 6.031 5.375 ( -5.307 0.674 0.091) 5.351 5.413 ( -5.176 0.999 -0.363) 5.284 5.478 ( -5.810 -2.625 -0.142) 6.377 7.905 ( 0.704 -0.072 -0.457) 0.842 7.918 ( 0.675 -1.287 -1.494) 2.084 8.083 ( 2.109 2.349 0.339) 3.175 8.118 ( -0.205 -0.030 1.505) 1.519 8.180 ( 1.206 -0.783 -1.023) 1.764 8.193 ( 2.245 -2.156 -2.205) 3.815 8.354 ( -3.018 1.463 0.439) 3.383 8.390 ( -2.012 -1.849 0.016) 2.733 8.440 ( -1.152 0.532 0.290) 1.302 8.452 ( -0.740 -0.512 -0.071) 0.902 8.495 ( -0.430 4.858 1.914) 5.239 8.604 ( 0.624 -4.685 2.813) 5.500 8.964 ( 0.719 0.414 -0.989) 1.291 8.994 ( 0.998 -2.367 -3.410) 4.269 9.270 ( 1.304 4.066 0.568) 4.307 9.326 ( 2.220 -1.211 0.174) 2.535 ======================= Grid point 87 (36/36) ======================= q-point: ( 0.43 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 2.520 -0.303 -0.878) 2.686 0.981 ( 2.973 -0.932 -1.625) 3.514 1.057 ( -2.992 4.934 -0.200) 5.774 1.147 ( -0.734 -1.435 0.444) 1.672 1.189 ( -0.474 1.230 1.945) 2.350 1.242 ( 2.051 -1.959 -3.262) 4.323 1.336 ( 0.453 4.201 1.954) 4.655 1.385 ( 0.176 2.698 0.389) 2.731 1.440 ( 0.490 -0.365 -1.136) 1.290 1.499 ( 5.559 0.593 0.672) 5.631 1.577 ( 4.308 0.924 -0.314) 4.417 1.619 ( -1.862 -3.810 1.661) 4.554 1.667 ( -0.645 0.323 -1.547) 1.707 1.704 ( -4.059 -2.940 -0.699) 5.060 1.791 ( -5.356 4.093 -1.885) 6.999 1.923 ( -4.338 -7.308 -3.187) 9.077 2.047 ( 0.309 3.027 1.513) 3.398 2.076 ( 0.392 0.909 -0.947) 1.370 2.150 ( 0.708 4.069 -2.284) 4.720 2.172 ( 3.539 0.568 -1.954) 4.082 2.210 ( 3.787 0.007 -1.889) 4.232 2.235 ( -2.411 -1.257 -2.123) 3.450 2.374 ( -6.236 2.612 -0.054) 6.761 2.458 ( -3.245 -5.361 -0.853) 6.324 2.690 ( 5.726 5.674 0.732) 8.094 2.734 ( 3.593 1.169 0.956) 3.898 2.797 ( 0.781 1.006 -0.875) 1.545 2.817 ( 1.684 -0.865 -0.491) 1.956 3.055 ( 9.733 2.724 2.112) 10.325 3.132 ( 9.302 -4.248 1.625) 10.355 3.204 ( 4.457 1.346 3.851) 6.042 3.242 ( 4.368 -2.514 3.443) 6.104 3.397 ( -7.230 2.492 0.402) 7.658 3.466 ( -3.411 -1.540 -0.213) 3.748 3.538 ( -6.341 -1.753 2.422) 7.011 3.592 ( -1.706 -4.870 -0.001) 5.160 3.830 ( 0.941 0.285 -0.676) 1.193 3.852 ( 0.364 -1.785 0.151) 1.828 3.879 ( -2.817 -2.601 -1.187) 4.014 3.893 ( -1.428 -3.446 -0.074) 3.731 4.057 ( 3.059 1.367 -0.551) 3.395 4.064 ( 5.753 2.858 -0.140) 6.425 4.161 ( 0.638 -3.645 0.197) 3.705 4.181 ( 0.823 -4.118 0.675) 4.253 4.409 ( -2.271 2.078 0.081) 3.080 4.418 ( -1.964 1.273 -0.393) 2.374 4.551 ( -0.134 3.181 1.685) 3.602 4.569 ( -1.010 1.744 1.022) 2.259 4.814 ( 0.117 2.381 0.459) 2.427 4.870 ( 0.826 -1.836 0.423) 2.057 4.890 ( -0.113 0.226 -0.635) 0.683 4.896 ( 1.337 0.584 -0.011) 1.460 5.255 ( -1.724 5.790 0.243) 6.046 5.274 ( -3.026 4.825 -1.490) 5.887 5.352 ( -1.369 -3.679 -1.446) 4.184 5.381 ( -3.129 -4.417 -1.241) 5.553 7.913 ( 0.105 -0.230 -0.765) 0.805 7.927 ( 0.207 -1.513 -1.128) 1.899 8.104 ( -0.025 1.523 0.865) 1.751 8.113 ( 0.220 0.771 0.750) 1.098 8.196 ( 0.617 1.014 -0.624) 1.341 8.242 ( 1.643 -3.104 -0.971) 3.644 8.309 ( -1.228 1.739 -0.532) 2.195 8.357 ( -1.045 -2.706 -0.340) 2.920 8.420 ( -0.633 0.744 0.205) 0.998 8.439 ( -0.418 -0.933 -0.053) 1.024 8.488 ( -0.218 6.477 2.442) 6.925 8.605 ( -0.218 -3.810 2.792) 4.729 8.977 ( 0.423 0.262 -1.496) 1.577 9.017 ( 0.861 -3.775 -4.086) 5.629 9.292 ( 0.668 4.529 0.961) 4.678 9.360 ( 0.974 -1.932 0.740) 2.286 =================== 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 3/12600 10.0 54.683 51.780 41.295 0.000 0.000 0.000 3/12600 20.0 16.268 15.318 9.868 0.000 0.000 0.000 3/12600 30.0 8.044 7.689 4.758 0.000 0.000 0.000 3/12600 40.0 5.109 4.904 3.010 0.000 0.000 0.000 3/12600 50.0 3.707 3.558 2.174 0.000 0.000 0.000 3/12600 60.0 2.908 2.788 1.697 0.000 0.000 0.000 3/12600 70.0 2.396 2.296 1.392 0.000 0.000 0.000 3/12600 80.0 2.040 1.954 1.181 0.000 0.000 0.000 3/12600 90.0 1.779 1.704 1.027 0.000 0.000 0.000 3/12600 100.0 1.579 1.512 0.910 0.000 0.000 0.000 3/12600 110.0 1.420 1.361 0.817 0.000 0.000 0.000 3/12600 120.0 1.291 1.238 0.743 0.000 0.000 0.000 3/12600 130.0 1.185 1.136 0.681 0.000 0.000 0.000 3/12600 140.0 1.095 1.050 0.629 0.000 0.000 0.000 3/12600 150.0 1.018 0.977 0.584 0.000 0.000 0.000 3/12600 160.0 0.951 0.913 0.546 0.000 0.000 0.000 3/12600 170.0 0.893 0.858 0.512 0.000 0.000 0.000 3/12600 180.0 0.841 0.808 0.483 0.000 0.000 0.000 3/12600 190.0 0.795 0.765 0.456 0.000 0.000 0.000 3/12600 200.0 0.755 0.726 0.433 0.000 0.000 0.000 3/12600 210.0 0.718 0.691 0.412 0.000 0.000 0.000 3/12600 220.0 0.684 0.659 0.393 0.000 0.000 0.000 3/12600 230.0 0.654 0.630 0.375 0.000 0.000 0.000 3/12600 240.0 0.626 0.603 0.359 0.000 0.000 0.000 3/12600 250.0 0.601 0.579 0.345 0.000 0.000 0.000 3/12600 260.0 0.577 0.556 0.331 0.000 0.000 0.000 3/12600 270.0 0.556 0.536 0.319 0.000 0.000 0.000 3/12600 280.0 0.536 0.516 0.307 0.000 0.000 0.000 3/12600 290.0 0.517 0.498 0.297 0.000 0.000 0.000 3/12600 300.0 0.500 0.482 0.287 0.000 0.000 0.000 3/12600 310.0 0.483 0.466 0.277 0.000 0.000 0.000 3/12600 320.0 0.468 0.452 0.269 0.000 0.000 0.000 3/12600 330.0 0.454 0.438 0.260 0.000 0.000 0.000 3/12600 340.0 0.440 0.425 0.253 0.000 0.000 0.000 3/12600 350.0 0.428 0.413 0.245 0.000 0.000 0.000 3/12600 360.0 0.416 0.401 0.239 0.000 0.000 0.000 3/12600 370.0 0.404 0.390 0.232 0.000 0.000 0.000 3/12600 380.0 0.394 0.380 0.226 0.000 0.000 0.000 3/12600 390.0 0.384 0.370 0.220 0.000 0.000 0.000 3/12600 400.0 0.374 0.361 0.215 0.000 0.000 0.000 3/12600 410.0 0.365 0.352 0.209 0.000 0.000 0.000 3/12600 420.0 0.356 0.344 0.204 0.000 0.000 0.000 3/12600 430.0 0.348 0.336 0.200 0.000 0.000 0.000 3/12600 440.0 0.340 0.328 0.195 0.000 0.000 0.000 3/12600 450.0 0.332 0.321 0.191 0.000 0.000 0.000 3/12600 460.0 0.325 0.314 0.187 0.000 0.000 0.000 3/12600 470.0 0.318 0.307 0.183 0.000 0.000 0.000 3/12600 480.0 0.311 0.301 0.179 0.000 0.000 0.000 3/12600 490.0 0.305 0.295 0.175 0.000 0.000 0.000 3/12600 500.0 0.299 0.289 0.172 0.000 0.000 0.000 3/12600 510.0 0.293 0.283 0.168 0.000 0.000 0.000 3/12600 520.0 0.287 0.278 0.165 0.000 0.000 0.000 3/12600 530.0 0.282 0.273 0.162 0.000 0.000 0.000 3/12600 540.0 0.277 0.268 0.159 0.000 0.000 0.000 3/12600 550.0 0.272 0.263 0.156 0.000 0.000 0.000 3/12600 560.0 0.267 0.258 0.153 0.000 0.000 0.000 3/12600 570.0 0.262 0.254 0.151 0.000 0.000 0.000 3/12600 580.0 0.258 0.249 0.148 0.000 0.000 0.000 3/12600 590.0 0.253 0.245 0.146 0.000 0.000 0.000 3/12600 600.0 0.249 0.241 0.143 0.000 0.000 0.000 3/12600 610.0 0.245 0.237 0.141 0.000 0.000 0.000 3/12600 620.0 0.241 0.233 0.139 0.000 0.000 0.000 3/12600 630.0 0.237 0.230 0.136 0.000 0.000 0.000 3/12600 640.0 0.234 0.226 0.134 0.000 0.000 0.000 3/12600 650.0 0.230 0.222 0.132 0.000 0.000 0.000 3/12600 660.0 0.226 0.219 0.130 0.000 0.000 0.000 3/12600 670.0 0.223 0.216 0.128 0.000 0.000 0.000 3/12600 680.0 0.220 0.213 0.126 0.000 0.000 0.000 3/12600 690.0 0.217 0.210 0.124 0.000 0.000 0.000 3/12600 700.0 0.214 0.207 0.123 0.000 0.000 0.000 3/12600 710.0 0.211 0.204 0.121 0.000 0.000 0.000 3/12600 720.0 0.208 0.201 0.119 0.000 0.000 0.000 3/12600 730.0 0.205 0.198 0.118 0.000 0.000 0.000 3/12600 740.0 0.202 0.195 0.116 0.000 0.000 0.000 3/12600 750.0 0.199 0.193 0.115 0.000 0.000 0.000 3/12600 760.0 0.197 0.190 0.113 0.000 0.000 0.000 3/12600 770.0 0.194 0.188 0.112 0.000 0.000 0.000 3/12600 780.0 0.192 0.185 0.110 0.000 0.000 0.000 3/12600 790.0 0.189 0.183 0.109 0.000 0.000 0.000 3/12600 800.0 0.187 0.181 0.107 0.000 0.000 0.000 3/12600 810.0 0.185 0.179 0.106 0.000 0.000 0.000 3/12600 820.0 0.182 0.176 0.105 0.000 0.000 0.000 3/12600 830.0 0.180 0.174 0.104 0.000 0.000 0.000 3/12600 840.0 0.178 0.172 0.102 0.000 0.000 0.000 3/12600 850.0 0.176 0.170 0.101 0.000 0.000 0.000 3/12600 860.0 0.174 0.168 0.100 0.000 0.000 0.000 3/12600 870.0 0.172 0.166 0.099 0.000 0.000 0.000 3/12600 880.0 0.170 0.164 0.098 0.000 0.000 0.000 3/12600 890.0 0.168 0.163 0.097 0.000 0.000 0.000 3/12600 900.0 0.166 0.161 0.095 0.000 0.000 0.000 3/12600 910.0 0.164 0.159 0.094 0.000 0.000 0.000 3/12600 920.0 0.163 0.157 0.093 0.000 0.000 0.000 3/12600 930.0 0.161 0.156 0.092 0.000 0.000 0.000 3/12600 940.0 0.159 0.154 0.091 0.000 0.000 0.000 3/12600 950.0 0.157 0.152 0.090 0.000 0.000 0.000 3/12600 960.0 0.156 0.151 0.090 0.000 0.000 0.000 3/12600 970.0 0.154 0.149 0.089 0.000 0.000 0.000 3/12600 980.0 0.153 0.148 0.088 0.000 0.000 0.000 3/12600 990.0 0.151 0.146 0.087 0.000 0.000 0.000 3/12600 1000.0 0.150 0.145 0.086 0.000 0.000 0.000 3/12600 Thermal conductivity related properties were written into "kappa-m755.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:27:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|