----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:11:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.336257880000000 -5.768344380000000 0.000000000000000 b 3.336257880000000 5.768344380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.597814250000001 Atomic positions (fractional): *1 Ga 0.24277840145644 0.76017986037823 0.50000000000000 69.723 2 Ga 0.75722159854356 0.23982013962177 0.50000000000000 69.723 3 Ga 0.23982013962177 0.75722159854356 0.00000000000000 69.723 4 Ga 0.76017986037823 0.24277840145644 0.00000000000000 69.723 *5 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 6 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 *7 Te 0.66301107218703 0.80949134933398 0.00000000000000 127.600 8 Te 0.33698892781297 0.19050865066602 0.00000000000000 127.600 9 Te 0.80949134933398 0.66301107218703 0.50000000000000 127.600 10 Te 0.19050865066602 0.33698892781297 0.50000000000000 127.600 *11 Te 0.50000000000000 0.00000000000000 0.67714711851513 127.600 12 Te 0.00000000000000 0.50000000000000 0.82285288148487 127.600 13 Te 0.50000000000000 0.00000000000000 0.32285288148487 127.600 14 Te 0.00000000000000 0.50000000000000 0.17714711851513 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.672515760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.536688760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.597814250000001 Atomic positions (fractional): *1 Ga 0.50147913091733 0.25870072946089 0.50000000000000 69.723 > 1 2 Ga 0.49852086908267 0.74129927053911 0.50000000000000 69.723 > 2 3 Ga 0.49852086908267 0.25870072946089 0.00000000000000 69.723 > 3 4 Ga 0.50147913091733 0.74129927053911 0.00000000000000 69.723 > 4 5 Ga 0.00147913091733 0.75870072946089 0.50000000000000 69.723 > 1 6 Ga 0.99852086908267 0.24129927053911 0.50000000000000 69.723 > 2 7 Ga 0.99852086908267 0.75870072946089 0.00000000000000 69.723 > 3 8 Ga 0.00147913091733 0.24129927053911 0.00000000000000 69.723 > 4 *9 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 5 10 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 6 11 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 5 12 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 6 *13 Te 0.73625121076051 0.07324013857347 0.00000000000000 127.600 > 7 14 Te 0.26374878923949 0.92675986142653 0.00000000000000 127.600 > 8 15 Te 0.73625121076051 0.92675986142653 0.50000000000000 127.600 > 9 16 Te 0.26374878923949 0.07324013857347 0.50000000000000 127.600 > 10 *17 Te 0.75000000000000 0.25000000000000 0.67714711851513 127.600 > 11 18 Te 0.75000000000000 0.75000000000000 0.82285288148487 127.600 > 12 19 Te 0.75000000000000 0.25000000000000 0.32285288148487 127.600 > 13 20 Te 0.75000000000000 0.75000000000000 0.17714711851513 127.600 > 14 21 Te 0.23625121076051 0.57324013857347 0.00000000000000 127.600 > 7 22 Te 0.76374878923949 0.42675986142653 0.00000000000000 127.600 > 8 23 Te 0.23625121076051 0.42675986142653 0.50000000000000 127.600 > 9 24 Te 0.76374878923949 0.57324013857347 0.50000000000000 127.600 > 10 25 Te 0.25000000000000 0.75000000000000 0.67714711851513 127.600 > 11 26 Te 0.25000000000000 0.25000000000000 0.82285288148487 127.600 > 12 27 Te 0.25000000000000 0.75000000000000 0.32285288148487 127.600 > 13 28 Te 0.25000000000000 0.25000000000000 0.17714711851513 127.600 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.345031519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 23.073377520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.597814250000001 Atomic positions (fractional): *1 Ga 0.25073956545867 0.12935036473045 0.50000000000000 69.723 > 1 2 Ga 0.75073956545867 0.12935036473045 0.50000000000000 69.723 > 1 3 Ga 0.25073956545867 0.62935036473045 0.50000000000000 69.723 > 1 4 Ga 0.75073956545867 0.62935036473045 0.50000000000000 69.723 > 1 5 Ga 0.24926043454133 0.37064963526955 0.50000000000000 69.723 > 2 6 Ga 0.74926043454133 0.37064963526955 0.50000000000000 69.723 > 2 7 Ga 0.24926043454133 0.87064963526955 0.50000000000000 69.723 > 2 8 Ga 0.74926043454133 0.87064963526955 0.50000000000000 69.723 > 2 9 Ga 0.24926043454133 0.12935036473045 0.00000000000000 69.723 > 3 10 Ga 0.74926043454133 0.12935036473045 0.00000000000000 69.723 > 3 11 Ga 0.24926043454133 0.62935036473045 0.00000000000000 69.723 > 3 12 Ga 0.74926043454133 0.62935036473045 0.00000000000000 69.723 > 3 13 Ga 0.25073956545867 0.37064963526955 0.00000000000000 69.723 > 4 14 Ga 0.75073956545867 0.37064963526955 0.00000000000000 69.723 > 4 15 Ga 0.25073956545867 0.87064963526955 0.00000000000000 69.723 > 4 16 Ga 0.75073956545867 0.87064963526955 0.00000000000000 69.723 > 4 17 Ga 0.00073956545867 0.37935036473045 0.50000000000000 69.723 > 1 18 Ga 0.50073956545867 0.37935036473045 0.50000000000000 69.723 > 1 19 Ga 0.00073956545867 0.87935036473045 0.50000000000000 69.723 > 1 20 Ga 0.50073956545867 0.87935036473045 0.50000000000000 69.723 > 1 21 Ga 0.49926043454133 0.12064963526955 0.50000000000000 69.723 > 2 22 Ga 0.99926043454133 0.12064963526955 0.50000000000000 69.723 > 2 23 Ga 0.49926043454133 0.62064963526955 0.50000000000000 69.723 > 2 24 Ga 0.99926043454133 0.62064963526955 0.50000000000000 69.723 > 2 25 Ga 0.49926043454133 0.37935036473045 0.00000000000000 69.723 > 3 26 Ga 0.99926043454133 0.37935036473045 0.00000000000000 69.723 > 3 27 Ga 0.49926043454133 0.87935036473045 0.00000000000000 69.723 > 3 28 Ga 0.99926043454133 0.87935036473045 0.00000000000000 69.723 > 3 29 Ga 0.00073956545867 0.12064963526955 0.00000000000000 69.723 > 4 30 Ga 0.50073956545867 0.12064963526955 0.00000000000000 69.723 > 4 31 Ga 0.00073956545867 0.62064963526955 0.00000000000000 69.723 > 4 32 Ga 0.50073956545867 0.62064963526955 0.00000000000000 69.723 > 4 *33 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 5 34 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 5 35 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 5 36 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 5 37 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 6 38 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 6 39 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 6 40 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 6 41 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 5 42 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 5 43 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 5 44 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 5 45 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 6 46 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 6 47 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 6 48 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 6 *49 Te 0.36812560538025 0.03662006928674 0.00000000000000 127.600 > 7 50 Te 0.86812560538025 0.03662006928674 0.00000000000000 127.600 > 7 51 Te 0.36812560538025 0.53662006928674 0.00000000000000 127.600 > 7 52 Te 0.86812560538025 0.53662006928674 0.00000000000000 127.600 > 7 53 Te 0.13187439461975 0.46337993071326 0.00000000000000 127.600 > 8 54 Te 0.63187439461975 0.46337993071326 0.00000000000000 127.600 > 8 55 Te 0.13187439461975 0.96337993071326 0.00000000000000 127.600 > 8 56 Te 0.63187439461975 0.96337993071326 0.00000000000000 127.600 > 8 57 Te 0.36812560538025 0.46337993071326 0.50000000000000 127.600 > 9 58 Te 0.86812560538025 0.46337993071326 0.50000000000000 127.600 > 9 59 Te 0.36812560538025 0.96337993071326 0.50000000000000 127.600 > 9 60 Te 0.86812560538025 0.96337993071326 0.50000000000000 127.600 > 9 61 Te 0.13187439461975 0.03662006928674 0.50000000000000 127.600 > 10 62 Te 0.63187439461975 0.03662006928674 0.50000000000000 127.600 > 10 63 Te 0.13187439461975 0.53662006928674 0.50000000000000 127.600 > 10 64 Te 0.63187439461975 0.53662006928674 0.50000000000000 127.600 > 10 *65 Te 0.37500000000000 0.12500000000000 0.67714711851513 127.600 > 11 66 Te 0.87500000000000 0.12500000000000 0.67714711851513 127.600 > 11 67 Te 0.37500000000000 0.62500000000000 0.67714711851513 127.600 > 11 68 Te 0.87500000000000 0.62500000000000 0.67714711851513 127.600 > 11 69 Te 0.37500000000000 0.37500000000000 0.82285288148487 127.600 > 12 70 Te 0.87500000000000 0.37500000000000 0.82285288148487 127.600 > 12 71 Te 0.37500000000000 0.87500000000000 0.82285288148487 127.600 > 12 72 Te 0.87500000000000 0.87500000000000 0.82285288148487 127.600 > 12 73 Te 0.37500000000000 0.12500000000000 0.32285288148487 127.600 > 13 74 Te 0.87500000000000 0.12500000000000 0.32285288148487 127.600 > 13 75 Te 0.37500000000000 0.62500000000000 0.32285288148487 127.600 > 13 76 Te 0.87500000000000 0.62500000000000 0.32285288148487 127.600 > 13 77 Te 0.37500000000000 0.37500000000000 0.17714711851513 127.600 > 14 78 Te 0.87500000000000 0.37500000000000 0.17714711851513 127.600 > 14 79 Te 0.37500000000000 0.87500000000000 0.17714711851513 127.600 > 14 80 Te 0.87500000000000 0.87500000000000 0.17714711851513 127.600 > 14 81 Te 0.11812560538025 0.28662006928674 0.00000000000000 127.600 > 7 82 Te 0.61812560538025 0.28662006928674 0.00000000000000 127.600 > 7 83 Te 0.11812560538025 0.78662006928674 0.00000000000000 127.600 > 7 84 Te 0.61812560538025 0.78662006928674 0.00000000000000 127.600 > 7 85 Te 0.38187439461975 0.21337993071326 0.00000000000000 127.600 > 8 86 Te 0.88187439461975 0.21337993071326 0.00000000000000 127.600 > 8 87 Te 0.38187439461975 0.71337993071326 0.00000000000000 127.600 > 8 88 Te 0.88187439461975 0.71337993071326 0.00000000000000 127.600 > 8 89 Te 0.11812560538025 0.21337993071326 0.50000000000000 127.600 > 9 90 Te 0.61812560538025 0.21337993071326 0.50000000000000 127.600 > 9 91 Te 0.11812560538025 0.71337993071326 0.50000000000000 127.600 > 9 92 Te 0.61812560538025 0.71337993071326 0.50000000000000 127.600 > 9 93 Te 0.38187439461975 0.28662006928674 0.50000000000000 127.600 > 10 94 Te 0.88187439461975 0.28662006928674 0.50000000000000 127.600 > 10 95 Te 0.38187439461975 0.78662006928674 0.50000000000000 127.600 > 10 96 Te 0.88187439461975 0.78662006928674 0.50000000000000 127.600 > 10 97 Te 0.12500000000000 0.37500000000000 0.67714711851513 127.600 > 11 98 Te 0.62500000000000 0.37500000000000 0.67714711851513 127.600 > 11 99 Te 0.12500000000000 0.87500000000000 0.67714711851513 127.600 > 11 100 Te 0.62500000000000 0.87500000000000 0.67714711851513 127.600 > 11 101 Te 0.12500000000000 0.12500000000000 0.82285288148487 127.600 > 12 102 Te 0.62500000000000 0.12500000000000 0.82285288148487 127.600 > 12 103 Te 0.12500000000000 0.62500000000000 0.82285288148487 127.600 > 12 104 Te 0.62500000000000 0.62500000000000 0.82285288148487 127.600 > 12 105 Te 0.12500000000000 0.37500000000000 0.32285288148487 127.600 > 13 106 Te 0.62500000000000 0.37500000000000 0.32285288148487 127.600 > 13 107 Te 0.12500000000000 0.87500000000000 0.32285288148487 127.600 > 13 108 Te 0.62500000000000 0.87500000000000 0.32285288148487 127.600 > 13 109 Te 0.12500000000000 0.12500000000000 0.17714711851513 127.600 > 14 110 Te 0.62500000000000 0.12500000000000 0.17714711851513 127.600 > 14 111 Te 0.12500000000000 0.62500000000000 0.17714711851513 127.600 > 14 112 Te 0.62500000000000 0.62500000000000 0.17714711851513 127.600 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.9097717 0.0000000 0.0000000 0.0000000 9.1127483 0.0000000 0.0000000 0.0000000 9.6609591 -------------------------- Born effective charges -------------------------- 1 Ga 3.8560594 -0.4217214 0.0000000 -0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 2 Ga 3.8560594 -0.4217214 0.0000000 -0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 3 Ga 3.8560594 0.4217214 0.0000000 0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 4 Ga 3.8560594 0.4217214 0.0000000 0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 5 Sr 1.9291050 0.0000000 0.0000000 0.0000000 2.9992095 0.0000000 0.0000000 0.0000000 3.0663843 6 Sr 1.9291050 0.0000000 0.0000000 0.0000000 2.9992095 0.0000000 0.0000000 0.0000000 3.0663843 7 Te -2.4034595 -0.3096638 0.0000000 -0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 8 Te -2.4034595 -0.3096638 0.0000000 -0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 9 Te -2.4034595 0.3096638 0.0000000 0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 10 Te -2.4034595 0.3096638 0.0000000 0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 11 Te -2.4171524 -0.3250564 0.0000000 -0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 12 Te -2.4171524 0.3250564 0.0000000 0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 13 Te -2.4171524 -0.3250564 0.0000000 -0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 14 Te -2.4171524 0.3250564 0.0000000 0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1024 Number of blocks in projector: 1024 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: 262 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (1024, 1006), data: False |-- (126, 126), data: True |-- (126, 126), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (262, 256), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.061 Solver_block: 200 / 240 - Time: 1.055 Solver_block: 240 / 240 - Time: 0.482 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.624 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1024 Number of blocks in projector: 1024 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: 262 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (1024, 1006), data: False |-- (126, 126), data: True |-- (126, 126), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (262, 256), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:11:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:11:32]------------------------- 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 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.336257880000000 -5.768344380000000 0.000000000000000 b 3.336257880000000 5.768344380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.597814250000001 Atomic positions (fractional): 1 Ga 0.24277840145644 0.76017986037823 0.50000000000000 69.723 2 Ga 0.75722159854356 0.23982013962177 0.50000000000000 69.723 3 Ga 0.23982013962177 0.75722159854356 0.00000000000000 69.723 4 Ga 0.76017986037823 0.24277840145644 0.00000000000000 69.723 5 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 6 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 7 Te 0.66301107218703 0.80949134933398 0.00000000000000 127.600 8 Te 0.33698892781297 0.19050865066602 0.00000000000000 127.600 9 Te 0.80949134933398 0.66301107218703 0.50000000000000 127.600 10 Te 0.19050865066602 0.33698892781297 0.50000000000000 127.600 11 Te 0.50000000000000 0.00000000000000 0.67714711851513 127.600 12 Te 0.00000000000000 0.50000000000000 0.82285288148487 127.600 13 Te 0.50000000000000 0.00000000000000 0.32285288148487 127.600 14 Te 0.00000000000000 0.50000000000000 0.17714711851513 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.345031519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 23.073377520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.597814250000001 Atomic positions (fractional): 1 Ga 0.25073956545867 0.12935036473045 0.50000000000000 69.723 > 1 2 Ga 0.75073956545867 0.12935036473045 0.50000000000000 69.723 > 1 3 Ga 0.25073956545867 0.62935036473045 0.50000000000000 69.723 > 1 4 Ga 0.75073956545867 0.62935036473045 0.50000000000000 69.723 > 1 5 Ga 0.24926043454133 0.37064963526955 0.50000000000000 69.723 > 5 6 Ga 0.74926043454133 0.37064963526955 0.50000000000000 69.723 > 5 7 Ga 0.24926043454133 0.87064963526955 0.50000000000000 69.723 > 5 8 Ga 0.74926043454133 0.87064963526955 0.50000000000000 69.723 > 5 9 Ga 0.24926043454133 0.12935036473045 0.00000000000000 69.723 > 9 10 Ga 0.74926043454133 0.12935036473045 0.00000000000000 69.723 > 9 11 Ga 0.24926043454133 0.62935036473045 0.00000000000000 69.723 > 9 12 Ga 0.74926043454133 0.62935036473045 0.00000000000000 69.723 > 9 13 Ga 0.25073956545867 0.37064963526955 0.00000000000000 69.723 > 13 14 Ga 0.75073956545867 0.37064963526955 0.00000000000000 69.723 > 13 15 Ga 0.25073956545867 0.87064963526955 0.00000000000000 69.723 > 13 16 Ga 0.75073956545867 0.87064963526955 0.00000000000000 69.723 > 13 17 Ga 0.00073956545867 0.37935036473045 0.50000000000000 69.723 > 1 18 Ga 0.50073956545867 0.37935036473045 0.50000000000000 69.723 > 1 19 Ga 0.00073956545867 0.87935036473045 0.50000000000000 69.723 > 1 20 Ga 0.50073956545867 0.87935036473045 0.50000000000000 69.723 > 1 21 Ga 0.49926043454133 0.12064963526955 0.50000000000000 69.723 > 5 22 Ga 0.99926043454133 0.12064963526955 0.50000000000000 69.723 > 5 23 Ga 0.49926043454133 0.62064963526955 0.50000000000000 69.723 > 5 24 Ga 0.99926043454133 0.62064963526955 0.50000000000000 69.723 > 5 25 Ga 0.49926043454133 0.37935036473045 0.00000000000000 69.723 > 9 26 Ga 0.99926043454133 0.37935036473045 0.00000000000000 69.723 > 9 27 Ga 0.49926043454133 0.87935036473045 0.00000000000000 69.723 > 9 28 Ga 0.99926043454133 0.87935036473045 0.00000000000000 69.723 > 9 29 Ga 0.00073956545867 0.12064963526955 0.00000000000000 69.723 > 13 30 Ga 0.50073956545867 0.12064963526955 0.00000000000000 69.723 > 13 31 Ga 0.00073956545867 0.62064963526955 0.00000000000000 69.723 > 13 32 Ga 0.50073956545867 0.62064963526955 0.00000000000000 69.723 > 13 33 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 33 34 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 33 35 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 33 36 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 33 37 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 37 38 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 37 39 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 37 40 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 37 41 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 37 46 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 37 47 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 37 48 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 37 49 Te 0.36812560538025 0.03662006928674 0.00000000000000 127.600 > 49 50 Te 0.86812560538025 0.03662006928674 0.00000000000000 127.600 > 49 51 Te 0.36812560538025 0.53662006928674 0.00000000000000 127.600 > 49 52 Te 0.86812560538025 0.53662006928674 0.00000000000000 127.600 > 49 53 Te 0.13187439461975 0.46337993071326 0.00000000000000 127.600 > 53 54 Te 0.63187439461975 0.46337993071326 0.00000000000000 127.600 > 53 55 Te 0.13187439461975 0.96337993071326 0.00000000000000 127.600 > 53 56 Te 0.63187439461975 0.96337993071326 0.00000000000000 127.600 > 53 57 Te 0.36812560538025 0.46337993071326 0.50000000000000 127.600 > 57 58 Te 0.86812560538025 0.46337993071326 0.50000000000000 127.600 > 57 59 Te 0.36812560538025 0.96337993071326 0.50000000000000 127.600 > 57 60 Te 0.86812560538025 0.96337993071326 0.50000000000000 127.600 > 57 61 Te 0.13187439461975 0.03662006928674 0.50000000000000 127.600 > 61 62 Te 0.63187439461975 0.03662006928674 0.50000000000000 127.600 > 61 63 Te 0.13187439461975 0.53662006928674 0.50000000000000 127.600 > 61 64 Te 0.63187439461975 0.53662006928674 0.50000000000000 127.600 > 61 65 Te 0.37500000000000 0.12500000000000 0.67714711851513 127.600 > 65 66 Te 0.87500000000000 0.12500000000000 0.67714711851513 127.600 > 65 67 Te 0.37500000000000 0.62500000000000 0.67714711851513 127.600 > 65 68 Te 0.87500000000000 0.62500000000000 0.67714711851513 127.600 > 65 69 Te 0.37500000000000 0.37500000000000 0.82285288148487 127.600 > 69 70 Te 0.87500000000000 0.37500000000000 0.82285288148487 127.600 > 69 71 Te 0.37500000000000 0.87500000000000 0.82285288148487 127.600 > 69 72 Te 0.87500000000000 0.87500000000000 0.82285288148487 127.600 > 69 73 Te 0.37500000000000 0.12500000000000 0.32285288148487 127.600 > 73 74 Te 0.87500000000000 0.12500000000000 0.32285288148487 127.600 > 73 75 Te 0.37500000000000 0.62500000000000 0.32285288148487 127.600 > 73 76 Te 0.87500000000000 0.62500000000000 0.32285288148487 127.600 > 73 77 Te 0.37500000000000 0.37500000000000 0.17714711851513 127.600 > 77 78 Te 0.87500000000000 0.37500000000000 0.17714711851513 127.600 > 77 79 Te 0.37500000000000 0.87500000000000 0.17714711851513 127.600 > 77 80 Te 0.87500000000000 0.87500000000000 0.17714711851513 127.600 > 77 81 Te 0.11812560538025 0.28662006928674 0.00000000000000 127.600 > 49 82 Te 0.61812560538025 0.28662006928674 0.00000000000000 127.600 > 49 83 Te 0.11812560538025 0.78662006928674 0.00000000000000 127.600 > 49 84 Te 0.61812560538025 0.78662006928674 0.00000000000000 127.600 > 49 85 Te 0.38187439461975 0.21337993071326 0.00000000000000 127.600 > 53 86 Te 0.88187439461975 0.21337993071326 0.00000000000000 127.600 > 53 87 Te 0.38187439461975 0.71337993071326 0.00000000000000 127.600 > 53 88 Te 0.88187439461975 0.71337993071326 0.00000000000000 127.600 > 53 89 Te 0.11812560538025 0.21337993071326 0.50000000000000 127.600 > 57 90 Te 0.61812560538025 0.21337993071326 0.50000000000000 127.600 > 57 91 Te 0.11812560538025 0.71337993071326 0.50000000000000 127.600 > 57 92 Te 0.61812560538025 0.71337993071326 0.50000000000000 127.600 > 57 93 Te 0.38187439461975 0.28662006928674 0.50000000000000 127.600 > 61 94 Te 0.88187439461975 0.28662006928674 0.50000000000000 127.600 > 61 95 Te 0.38187439461975 0.78662006928674 0.50000000000000 127.600 > 61 96 Te 0.88187439461975 0.78662006928674 0.50000000000000 127.600 > 61 97 Te 0.12500000000000 0.37500000000000 0.67714711851513 127.600 > 65 98 Te 0.62500000000000 0.37500000000000 0.67714711851513 127.600 > 65 99 Te 0.12500000000000 0.87500000000000 0.67714711851513 127.600 > 65 100 Te 0.62500000000000 0.87500000000000 0.67714711851513 127.600 > 65 101 Te 0.12500000000000 0.12500000000000 0.82285288148487 127.600 > 69 102 Te 0.62500000000000 0.12500000000000 0.82285288148487 127.600 > 69 103 Te 0.12500000000000 0.62500000000000 0.82285288148487 127.600 > 69 104 Te 0.62500000000000 0.62500000000000 0.82285288148487 127.600 > 69 105 Te 0.12500000000000 0.37500000000000 0.32285288148487 127.600 > 73 106 Te 0.62500000000000 0.37500000000000 0.32285288148487 127.600 > 73 107 Te 0.12500000000000 0.87500000000000 0.32285288148487 127.600 > 73 108 Te 0.62500000000000 0.87500000000000 0.32285288148487 127.600 > 73 109 Te 0.12500000000000 0.12500000000000 0.17714711851513 127.600 > 77 110 Te 0.62500000000000 0.12500000000000 0.17714711851513 127.600 > 77 111 Te 0.12500000000000 0.62500000000000 0.17714711851513 127.600 > 77 112 Te 0.62500000000000 0.62500000000000 0.17714711851513 127.600 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.9097717 0.0000000 0.0000000 0.0000000 9.1127483 0.0000000 0.0000000 0.0000000 9.6609591 -------------------------- Born effective charges -------------------------- 1 Ga 3.8560594 -0.4217214 0.0000000 -0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 2 Ga 3.8560594 -0.4217214 0.0000000 -0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 3 Ga 3.8560594 0.4217214 0.0000000 0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 4 Ga 3.8560594 0.4217214 0.0000000 0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 5 Sr 1.9291050 0.0000000 0.0000000 0.0000000 2.9992095 0.0000000 0.0000000 0.0000000 3.0663843 6 Sr 1.9291050 0.0000000 0.0000000 0.0000000 2.9992095 0.0000000 0.0000000 0.0000000 3.0663843 7 Te -2.4034595 -0.3096638 0.0000000 -0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 8 Te -2.4034595 -0.3096638 0.0000000 -0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 9 Te -2.4034595 0.3096638 0.0000000 0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 10 Te -2.4034595 0.3096638 0.0000000 0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 11 Te -2.4171524 -0.3250564 0.0000000 -0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 12 Te -2.4171524 0.3250564 0.0000000 0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 13 Te -2.4171524 -0.3250564 0.0000000 -0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 14 Te -2.4171524 0.3250564 0.0000000 0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (zxz) -0.00000005 (zxz) -0.00000005 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (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 2026-01-07 22:11:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:11:46]------------------------- 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 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.336257880000000 -5.768344380000000 0.000000000000000 b 3.336257880000000 5.768344380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.597814250000001 Atomic positions (fractional): 1 Ga 0.24277840145644 0.76017986037823 0.50000000000000 69.723 2 Ga 0.75722159854356 0.23982013962177 0.50000000000000 69.723 3 Ga 0.23982013962177 0.75722159854356 0.00000000000000 69.723 4 Ga 0.76017986037823 0.24277840145644 0.00000000000000 69.723 5 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 6 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 7 Te 0.66301107218703 0.80949134933398 0.00000000000000 127.600 8 Te 0.33698892781297 0.19050865066602 0.00000000000000 127.600 9 Te 0.80949134933398 0.66301107218703 0.50000000000000 127.600 10 Te 0.19050865066602 0.33698892781297 0.50000000000000 127.600 11 Te 0.50000000000000 0.00000000000000 0.67714711851513 127.600 12 Te 0.00000000000000 0.50000000000000 0.82285288148487 127.600 13 Te 0.50000000000000 0.00000000000000 0.32285288148487 127.600 14 Te 0.00000000000000 0.50000000000000 0.17714711851513 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.345031519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 23.073377520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.597814250000001 Atomic positions (fractional): 1 Ga 0.25073956545867 0.12935036473045 0.50000000000000 69.723 > 1 2 Ga 0.75073956545867 0.12935036473045 0.50000000000000 69.723 > 1 3 Ga 0.25073956545867 0.62935036473045 0.50000000000000 69.723 > 1 4 Ga 0.75073956545867 0.62935036473045 0.50000000000000 69.723 > 1 5 Ga 0.24926043454133 0.37064963526955 0.50000000000000 69.723 > 5 6 Ga 0.74926043454133 0.37064963526955 0.50000000000000 69.723 > 5 7 Ga 0.24926043454133 0.87064963526955 0.50000000000000 69.723 > 5 8 Ga 0.74926043454133 0.87064963526955 0.50000000000000 69.723 > 5 9 Ga 0.24926043454133 0.12935036473045 0.00000000000000 69.723 > 9 10 Ga 0.74926043454133 0.12935036473045 0.00000000000000 69.723 > 9 11 Ga 0.24926043454133 0.62935036473045 0.00000000000000 69.723 > 9 12 Ga 0.74926043454133 0.62935036473045 0.00000000000000 69.723 > 9 13 Ga 0.25073956545867 0.37064963526955 0.00000000000000 69.723 > 13 14 Ga 0.75073956545867 0.37064963526955 0.00000000000000 69.723 > 13 15 Ga 0.25073956545867 0.87064963526955 0.00000000000000 69.723 > 13 16 Ga 0.75073956545867 0.87064963526955 0.00000000000000 69.723 > 13 17 Ga 0.00073956545867 0.37935036473045 0.50000000000000 69.723 > 1 18 Ga 0.50073956545867 0.37935036473045 0.50000000000000 69.723 > 1 19 Ga 0.00073956545867 0.87935036473045 0.50000000000000 69.723 > 1 20 Ga 0.50073956545867 0.87935036473045 0.50000000000000 69.723 > 1 21 Ga 0.49926043454133 0.12064963526955 0.50000000000000 69.723 > 5 22 Ga 0.99926043454133 0.12064963526955 0.50000000000000 69.723 > 5 23 Ga 0.49926043454133 0.62064963526955 0.50000000000000 69.723 > 5 24 Ga 0.99926043454133 0.62064963526955 0.50000000000000 69.723 > 5 25 Ga 0.49926043454133 0.37935036473045 0.00000000000000 69.723 > 9 26 Ga 0.99926043454133 0.37935036473045 0.00000000000000 69.723 > 9 27 Ga 0.49926043454133 0.87935036473045 0.00000000000000 69.723 > 9 28 Ga 0.99926043454133 0.87935036473045 0.00000000000000 69.723 > 9 29 Ga 0.00073956545867 0.12064963526955 0.00000000000000 69.723 > 13 30 Ga 0.50073956545867 0.12064963526955 0.00000000000000 69.723 > 13 31 Ga 0.00073956545867 0.62064963526955 0.00000000000000 69.723 > 13 32 Ga 0.50073956545867 0.62064963526955 0.00000000000000 69.723 > 13 33 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 33 34 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 33 35 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 33 36 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 33 37 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 37 38 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 37 39 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 37 40 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 37 41 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 37 46 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 37 47 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 37 48 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 37 49 Te 0.36812560538025 0.03662006928674 0.00000000000000 127.600 > 49 50 Te 0.86812560538025 0.03662006928674 0.00000000000000 127.600 > 49 51 Te 0.36812560538025 0.53662006928674 0.00000000000000 127.600 > 49 52 Te 0.86812560538025 0.53662006928674 0.00000000000000 127.600 > 49 53 Te 0.13187439461975 0.46337993071326 0.00000000000000 127.600 > 53 54 Te 0.63187439461975 0.46337993071326 0.00000000000000 127.600 > 53 55 Te 0.13187439461975 0.96337993071326 0.00000000000000 127.600 > 53 56 Te 0.63187439461975 0.96337993071326 0.00000000000000 127.600 > 53 57 Te 0.36812560538025 0.46337993071326 0.50000000000000 127.600 > 57 58 Te 0.86812560538025 0.46337993071326 0.50000000000000 127.600 > 57 59 Te 0.36812560538025 0.96337993071326 0.50000000000000 127.600 > 57 60 Te 0.86812560538025 0.96337993071326 0.50000000000000 127.600 > 57 61 Te 0.13187439461975 0.03662006928674 0.50000000000000 127.600 > 61 62 Te 0.63187439461975 0.03662006928674 0.50000000000000 127.600 > 61 63 Te 0.13187439461975 0.53662006928674 0.50000000000000 127.600 > 61 64 Te 0.63187439461975 0.53662006928674 0.50000000000000 127.600 > 61 65 Te 0.37500000000000 0.12500000000000 0.67714711851513 127.600 > 65 66 Te 0.87500000000000 0.12500000000000 0.67714711851513 127.600 > 65 67 Te 0.37500000000000 0.62500000000000 0.67714711851513 127.600 > 65 68 Te 0.87500000000000 0.62500000000000 0.67714711851513 127.600 > 65 69 Te 0.37500000000000 0.37500000000000 0.82285288148487 127.600 > 69 70 Te 0.87500000000000 0.37500000000000 0.82285288148487 127.600 > 69 71 Te 0.37500000000000 0.87500000000000 0.82285288148487 127.600 > 69 72 Te 0.87500000000000 0.87500000000000 0.82285288148487 127.600 > 69 73 Te 0.37500000000000 0.12500000000000 0.32285288148487 127.600 > 73 74 Te 0.87500000000000 0.12500000000000 0.32285288148487 127.600 > 73 75 Te 0.37500000000000 0.62500000000000 0.32285288148487 127.600 > 73 76 Te 0.87500000000000 0.62500000000000 0.32285288148487 127.600 > 73 77 Te 0.37500000000000 0.37500000000000 0.17714711851513 127.600 > 77 78 Te 0.87500000000000 0.37500000000000 0.17714711851513 127.600 > 77 79 Te 0.37500000000000 0.87500000000000 0.17714711851513 127.600 > 77 80 Te 0.87500000000000 0.87500000000000 0.17714711851513 127.600 > 77 81 Te 0.11812560538025 0.28662006928674 0.00000000000000 127.600 > 49 82 Te 0.61812560538025 0.28662006928674 0.00000000000000 127.600 > 49 83 Te 0.11812560538025 0.78662006928674 0.00000000000000 127.600 > 49 84 Te 0.61812560538025 0.78662006928674 0.00000000000000 127.600 > 49 85 Te 0.38187439461975 0.21337993071326 0.00000000000000 127.600 > 53 86 Te 0.88187439461975 0.21337993071326 0.00000000000000 127.600 > 53 87 Te 0.38187439461975 0.71337993071326 0.00000000000000 127.600 > 53 88 Te 0.88187439461975 0.71337993071326 0.00000000000000 127.600 > 53 89 Te 0.11812560538025 0.21337993071326 0.50000000000000 127.600 > 57 90 Te 0.61812560538025 0.21337993071326 0.50000000000000 127.600 > 57 91 Te 0.11812560538025 0.71337993071326 0.50000000000000 127.600 > 57 92 Te 0.61812560538025 0.71337993071326 0.50000000000000 127.600 > 57 93 Te 0.38187439461975 0.28662006928674 0.50000000000000 127.600 > 61 94 Te 0.88187439461975 0.28662006928674 0.50000000000000 127.600 > 61 95 Te 0.38187439461975 0.78662006928674 0.50000000000000 127.600 > 61 96 Te 0.88187439461975 0.78662006928674 0.50000000000000 127.600 > 61 97 Te 0.12500000000000 0.37500000000000 0.67714711851513 127.600 > 65 98 Te 0.62500000000000 0.37500000000000 0.67714711851513 127.600 > 65 99 Te 0.12500000000000 0.87500000000000 0.67714711851513 127.600 > 65 100 Te 0.62500000000000 0.87500000000000 0.67714711851513 127.600 > 65 101 Te 0.12500000000000 0.12500000000000 0.82285288148487 127.600 > 69 102 Te 0.62500000000000 0.12500000000000 0.82285288148487 127.600 > 69 103 Te 0.12500000000000 0.62500000000000 0.82285288148487 127.600 > 69 104 Te 0.62500000000000 0.62500000000000 0.82285288148487 127.600 > 69 105 Te 0.12500000000000 0.37500000000000 0.32285288148487 127.600 > 73 106 Te 0.62500000000000 0.37500000000000 0.32285288148487 127.600 > 73 107 Te 0.12500000000000 0.87500000000000 0.32285288148487 127.600 > 73 108 Te 0.62500000000000 0.87500000000000 0.32285288148487 127.600 > 73 109 Te 0.12500000000000 0.12500000000000 0.17714711851513 127.600 > 77 110 Te 0.62500000000000 0.12500000000000 0.17714711851513 127.600 > 77 111 Te 0.12500000000000 0.62500000000000 0.17714711851513 127.600 > 77 112 Te 0.62500000000000 0.62500000000000 0.17714711851513 127.600 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.9097717 0.0000000 0.0000000 0.0000000 9.1127483 0.0000000 0.0000000 0.0000000 9.6609591 -------------------------- Born effective charges -------------------------- 1 Ga 3.8560594 -0.4217214 0.0000000 -0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 2 Ga 3.8560594 -0.4217214 0.0000000 -0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 3 Ga 3.8560594 0.4217214 0.0000000 0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 4 Ga 3.8560594 0.4217214 0.0000000 0.0698350 2.3568589 0.0000000 0.0000000 0.0000000 2.3781503 5 Sr 1.9291050 0.0000000 0.0000000 0.0000000 2.9992095 0.0000000 0.0000000 0.0000000 3.0663843 6 Sr 1.9291050 0.0000000 0.0000000 0.0000000 2.9992095 0.0000000 0.0000000 0.0000000 3.0663843 7 Te -2.4034595 -0.3096638 0.0000000 -0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 8 Te -2.4034595 -0.3096638 0.0000000 -0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 9 Te -2.4034595 0.3096638 0.0000000 0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 10 Te -2.4034595 0.3096638 0.0000000 0.3119462 -2.1559086 0.0000000 0.0000000 0.0000000 -1.6485089 11 Te -2.4171524 -0.3250564 0.0000000 -0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 12 Te -2.4171524 0.3250564 0.0000000 0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 13 Te -2.4171524 -0.3250564 0.0000000 -0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 14 Te -2.4171524 0.3250564 0.0000000 0.3120322 -1.7005551 0.0000000 0.0000000 0.0000000 -2.2628336 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zxz) -0.00000005 (zxz) -0.00000005 (zzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 301, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 6.043 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.940 ( 0.000 0.000 0.000) 0.000 7.002 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 15.112 -6.066 0.000) 16.284 0.364 ( 17.523 -5.912 0.000) 18.494 0.635 ( 28.429 -13.775 0.000) 31.591 1.096 ( 1.493 -3.007 0.000) 3.357 1.101 ( 6.424 -3.138 0.000) 7.149 1.264 ( 7.018 -2.286 0.000) 7.381 1.302 ( -2.459 3.668 0.000) 4.416 1.398 ( -2.819 -5.141 0.000) 5.863 1.625 ( 4.708 1.583 0.000) 4.967 1.756 ( -2.666 2.837 0.000) 3.893 1.772 ( 1.660 -6.305 0.000) 6.520 1.832 ( -2.647 -3.147 0.000) 4.112 1.993 ( -0.290 3.209 0.000) 3.222 2.029 ( -0.272 -1.797 0.000) 1.817 2.054 ( 1.474 -0.283 0.000) 1.501 2.274 ( -0.637 -0.204 0.000) 0.669 2.502 ( -3.118 -0.873 0.000) 3.237 2.643 ( 4.211 -0.737 0.000) 4.275 2.806 ( -8.774 0.410 0.000) 8.783 2.852 ( 1.185 0.263 0.000) 1.214 2.895 ( -13.185 1.063 0.000) 13.228 3.017 ( -1.132 3.636 0.000) 3.808 3.138 ( -0.463 -5.372 0.000) 5.392 3.449 ( 5.495 3.843 0.000) 6.705 3.511 ( -1.137 1.436 0.000) 1.832 3.526 ( 3.660 -4.061 0.000) 5.467 3.700 ( 0.468 0.194 0.000) 0.507 3.821 ( -3.928 -3.891 0.000) 5.529 4.045 ( -0.447 0.118 0.000) 0.463 4.107 ( -3.302 0.033 0.000) 3.303 5.049 ( 0.507 0.165 0.000) 0.533 5.065 ( -1.383 0.471 0.000) 1.461 5.104 ( 0.083 0.032 0.000) 0.089 5.110 ( -0.735 -0.535 0.000) 0.909 5.331 ( 8.959 0.372 0.000) 8.966 5.689 ( 10.213 7.436 0.000) 12.633 5.991 ( 1.333 -0.188 0.000) 1.346 6.081 ( 3.539 -1.331 0.000) 3.781 6.348 ( -2.198 -0.173 0.000) 2.205 6.446 ( 2.019 1.181 0.000) 2.339 6.907 ( -4.001 -0.264 0.000) 4.010 6.969 ( -3.736 0.229 0.000) 3.743 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 13.195 -6.241 0.000) 14.596 0.679 ( 13.344 -4.759 0.000) 14.167 1.126 ( -3.445 -4.911 0.000) 5.999 1.173 ( 19.820 -10.770 0.000) 22.557 1.258 ( 2.819 2.228 0.000) 3.593 1.258 ( 10.443 -0.546 0.000) 10.457 1.445 ( 0.823 -4.678 0.000) 4.750 1.460 ( 11.864 -4.014 0.000) 12.525 1.640 ( 0.944 3.249 0.000) 3.383 1.665 ( -4.237 2.953 0.000) 5.165 1.811 ( -2.886 -3.700 0.000) 4.693 1.903 ( 3.465 -10.125 0.000) 10.702 1.941 ( -1.424 4.339 0.000) 4.567 2.037 ( 0.052 -0.748 0.000) 0.750 2.113 ( 2.947 -3.432 0.000) 4.523 2.274 ( 0.806 -0.091 0.000) 0.812 2.460 ( -2.896 -0.614 0.000) 2.961 2.636 ( -15.683 0.181 0.000) 15.684 2.648 ( -10.657 -0.926 0.000) 10.697 2.722 ( 3.720 -1.046 0.000) 3.864 2.863 ( 0.483 0.750 0.000) 0.892 2.972 ( -0.479 2.509 0.000) 2.554 3.138 ( -1.967 -0.607 0.000) 2.058 3.467 ( -1.742 2.362 0.000) 2.935 3.525 ( 5.065 0.171 0.000) 5.068 3.617 ( 3.864 -0.705 0.000) 3.927 3.707 ( 0.594 0.366 0.000) 0.698 3.790 ( -1.581 -0.213 0.000) 1.595 4.019 ( -2.585 0.718 0.000) 2.683 4.037 ( -4.521 0.111 0.000) 4.523 5.032 ( -1.434 0.801 0.000) 1.643 5.058 ( 0.780 0.159 0.000) 0.796 5.105 ( 0.064 0.056 0.000) 0.085 5.118 ( 0.236 -1.991 0.000) 2.005 5.506 ( 11.847 0.776 0.000) 11.873 5.805 ( 7.376 0.367 0.000) 7.386 6.027 ( 2.479 -0.463 0.000) 2.522 6.170 ( 5.493 -0.778 0.000) 5.548 6.305 ( -3.015 -0.288 0.000) 3.029 6.470 ( 3.019 3.332 0.000) 4.496 6.819 ( -6.839 -0.735 0.000) 6.878 6.881 ( -6.486 -0.003 0.000) 6.486 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 9.496 -5.985 0.000) 11.225 0.867 ( 4.779 -1.872 0.000) 5.132 1.118 ( -1.646 -3.711 0.000) 4.059 1.316 ( 3.885 -0.211 0.000) 3.891 1.410 ( 7.364 -3.733 0.000) 8.256 1.476 ( 5.856 -0.297 0.000) 5.864 1.485 ( -0.054 -1.883 0.000) 1.884 1.609 ( -0.900 3.311 0.000) 3.431 1.631 ( 6.774 2.503 0.000) 7.222 1.654 ( 4.998 -1.875 0.000) 5.338 1.860 ( 5.690 -3.227 0.000) 6.541 1.871 ( -2.166 3.204 0.000) 3.868 2.044 ( -0.312 -0.376 0.000) 0.489 2.065 ( 4.114 -9.878 0.000) 10.701 2.213 ( 2.828 -6.969 0.000) 7.521 2.313 ( 3.581 -0.441 0.000) 3.608 2.407 ( -9.857 -0.366 0.000) 9.864 2.411 ( -3.607 -0.015 0.000) 3.607 2.470 ( -12.524 -2.316 0.000) 12.736 2.761 ( 0.524 2.160 0.000) 2.223 2.860 ( 0.071 -0.614 0.000) 0.619 2.925 ( -3.995 2.289 0.000) 4.605 3.147 ( 4.264 -0.389 0.000) 4.281 3.418 ( -1.307 2.061 0.000) 2.441 3.550 ( -2.765 0.307 0.000) 2.782 3.690 ( 5.964 0.972 0.000) 6.043 3.712 ( 0.430 0.374 0.000) 0.570 3.792 ( 1.478 -0.074 0.000) 1.480 3.940 ( -5.146 0.600 0.000) 5.181 3.968 ( -3.864 0.720 0.000) 3.931 5.010 ( -0.509 0.232 0.000) 0.559 5.071 ( 0.810 0.008 0.000) 0.810 5.104 ( -0.106 0.092 0.000) 0.141 5.153 ( 1.114 -2.365 0.000) 2.614 5.690 ( 10.492 0.399 0.000) 10.499 5.905 ( 3.962 -0.791 0.000) 4.040 6.080 ( 3.205 -0.725 0.000) 3.286 6.257 ( -3.033 -0.076 0.000) 3.034 6.268 ( 5.963 0.965 0.000) 6.040 6.465 ( 0.744 4.615 0.000) 4.675 6.710 ( -7.001 -1.031 0.000) 7.076 6.772 ( -6.285 -1.221 0.000) 6.402 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.985 0.391 0.000) 1.060 1.033 ( 3.750 -3.612 0.000) 5.207 1.136 ( 0.420 -1.066 0.000) 1.146 1.368 ( 1.527 -0.538 0.000) 1.619 1.495 ( 0.921 -0.194 0.000) 0.942 1.510 ( 1.681 -0.415 0.000) 1.732 1.549 ( -2.569 2.147 0.000) 3.348 1.551 ( 4.308 -1.643 0.000) 4.611 1.643 ( -1.076 1.380 0.000) 1.750 1.817 ( 9.614 -0.503 0.000) 9.627 1.822 ( -0.991 1.021 0.000) 1.423 1.949 ( -0.048 -0.185 0.000) 0.192 2.018 ( -0.531 1.737 0.000) 1.816 2.218 ( 4.767 -5.864 0.000) 7.557 2.243 ( -1.994 -1.699 0.000) 2.620 2.297 ( -9.716 -2.839 0.000) 10.123 2.332 ( -4.198 2.323 0.000) 4.798 2.389 ( 2.709 -1.784 0.000) 3.244 2.444 ( 6.493 -4.837 0.000) 8.097 2.709 ( -1.890 2.855 0.000) 3.424 2.799 ( -5.668 3.811 0.000) 6.830 2.877 ( 0.462 -0.750 0.000) 0.881 3.273 ( 7.444 -2.223 0.000) 7.768 3.390 ( -0.389 0.747 0.000) 0.842 3.456 ( -6.188 1.747 0.000) 6.430 3.714 ( 0.149 0.160 0.000) 0.219 3.779 ( 4.699 0.258 0.000) 4.706 3.825 ( 2.549 0.488 0.000) 2.595 3.858 ( -3.610 0.507 0.000) 3.646 3.895 ( -4.177 -0.189 0.000) 4.181 5.007 ( 0.026 -0.088 0.000) 0.092 5.084 ( 0.534 -0.083 0.000) 0.540 5.100 ( -0.260 0.100 0.000) 0.279 5.188 ( 0.688 -1.089 0.000) 1.288 5.829 ( 5.351 -0.209 0.000) 5.355 5.947 ( 0.552 -0.256 0.000) 0.609 6.143 ( 3.361 -0.735 0.000) 3.440 6.204 ( -3.155 0.392 0.000) 3.179 6.317 ( 0.861 1.805 0.000) 2.000 6.451 ( 2.885 1.847 0.000) 3.426 6.604 ( -5.865 -0.716 0.000) 5.909 6.720 ( -1.665 -0.972 0.000) 1.928 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 14.811 -0.000 0.000) 14.811 0.648 ( 17.238 -0.000 0.000) 17.238 1.041 ( 22.276 -0.000 0.000) 22.276 1.075 ( -2.359 0.000 0.000) 2.359 1.262 ( 14.874 -0.000 0.000) 14.874 1.322 ( 2.896 -0.000 0.000) 2.896 1.360 ( 1.398 -0.000 0.000) 1.398 1.409 ( 11.397 -0.000 0.000) 11.397 1.717 ( 3.249 -0.000 0.000) 3.249 1.733 ( -2.800 0.000 0.000) 2.800 1.735 ( -4.341 0.000 0.000) 4.341 1.757 ( 1.923 -0.000 0.000) 1.923 1.987 ( -2.559 0.000 0.000) 2.559 2.030 ( 0.943 -0.000 0.000) 0.943 2.078 ( 2.066 -0.000 0.000) 2.066 2.275 ( 1.158 -0.000 0.000) 1.158 2.450 ( -2.785 0.000 0.000) 2.785 2.632 ( -11.386 0.000 0.000) 11.386 2.641 ( -16.455 0.000 0.000) 16.455 2.708 ( 4.084 -0.000 0.000) 4.084 2.874 ( 0.934 -0.000 0.000) 0.934 3.014 ( -3.046 0.000 0.000) 3.046 3.117 ( 1.079 -0.000 0.000) 1.079 3.489 ( -2.224 0.000 0.000) 2.224 3.521 ( 2.955 -0.000 0.000) 2.955 3.614 ( 6.720 -0.000 0.000) 6.720 3.710 ( 0.593 -0.000 0.000) 0.593 3.783 ( -1.008 0.000 0.000) 1.008 4.030 ( -1.662 0.000 0.000) 1.662 4.036 ( -4.969 0.000 0.000) 4.969 5.047 ( -0.936 0.000 0.000) 0.936 5.060 ( 0.713 -0.000 0.000) 0.713 5.090 ( -0.876 0.000 0.000) 0.876 5.106 ( 0.073 -0.000 0.000) 0.073 5.516 ( 11.932 -0.000 0.000) 11.932 5.801 ( 4.703 -0.000 0.000) 4.703 6.022 ( 2.424 -0.000 0.000) 2.424 6.166 ( 6.501 -0.000 0.000) 6.501 6.302 ( -2.919 0.000 0.000) 2.919 6.512 ( 3.808 -0.000 0.000) 3.808 6.811 ( -6.986 0.000 0.000) 6.986 6.880 ( -6.886 0.000 0.000) 6.886 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 11.558 -2.244 0.000) 11.774 0.895 ( 12.761 3.187 0.000) 13.153 1.060 ( 0.422 -1.751 0.000) 1.801 1.281 ( 5.049 -6.604 0.000) 8.313 1.354 ( 3.269 3.265 0.000) 4.620 1.436 ( 3.838 -3.066 0.000) 4.912 1.490 ( 6.662 0.992 0.000) 6.735 1.613 ( 8.636 -1.341 0.000) 8.740 1.686 ( 2.710 2.112 0.000) 3.436 1.700 ( 0.492 5.866 0.000) 5.887 1.794 ( 11.402 -2.805 0.000) 11.742 1.868 ( 3.157 -8.495 0.000) 9.063 1.917 ( -3.859 0.605 0.000) 3.906 2.049 ( 1.408 0.631 0.000) 1.543 2.120 ( 0.823 -2.695 0.000) 2.818 2.316 ( 3.831 0.324 0.000) 3.845 2.398 ( -10.609 -0.236 0.000) 10.611 2.403 ( -3.401 -0.497 0.000) 3.437 2.434 ( -12.975 -1.245 0.000) 13.034 2.775 ( 3.372 -0.100 0.000) 3.374 2.873 ( -0.517 0.965 0.000) 1.095 2.956 ( -3.127 0.921 0.000) 3.259 3.147 ( 3.188 0.125 0.000) 3.191 3.442 ( -2.932 0.557 0.000) 2.985 3.547 ( -1.237 -0.289 0.000) 1.270 3.710 ( 5.450 0.812 0.000) 5.510 3.718 ( 0.335 0.187 0.000) 0.383 3.783 ( 1.369 -0.512 0.000) 1.462 3.951 ( -4.758 0.367 0.000) 4.773 3.982 ( -3.926 0.520 0.000) 3.960 5.031 ( 0.067 1.691 0.000) 1.692 5.072 ( 0.729 0.055 0.000) 0.731 5.099 ( 0.446 -2.710 0.000) 2.746 5.106 ( -0.080 0.044 0.000) 0.091 5.701 ( 10.057 0.503 0.000) 10.069 5.880 ( 3.715 -1.129 0.000) 3.883 6.071 ( 3.221 -0.264 0.000) 3.231 6.256 ( -2.643 -0.001 0.000) 2.643 6.283 ( 7.362 0.470 0.000) 7.377 6.535 ( -1.383 2.107 0.000) 2.520 6.704 ( -4.400 0.286 0.000) 4.409 6.752 ( -7.995 -0.758 0.000) 8.031 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 7.442 -2.554 0.000) 7.868 0.971 ( 3.907 8.184 0.000) 9.069 1.123 ( 4.992 -0.659 0.000) 5.035 1.375 ( 1.762 1.127 0.000) 2.091 1.412 ( 2.421 -9.489 0.000) 9.793 1.506 ( 2.828 0.982 0.000) 2.994 1.525 ( -0.068 -0.946 0.000) 0.948 1.632 ( -1.350 5.991 0.000) 6.141 1.636 ( -2.742 -0.775 0.000) 2.849 1.821 ( -4.908 -0.842 0.000) 4.979 1.830 ( 11.490 1.162 0.000) 11.549 1.948 ( -1.250 0.011 0.000) 1.250 2.052 ( -1.335 1.438 0.000) 1.962 2.054 ( 5.877 -9.663 0.000) 11.310 2.201 ( 7.776 -2.031 0.000) 8.037 2.250 ( -7.439 -1.853 0.000) 7.666 2.340 ( -4.139 -0.256 0.000) 4.147 2.367 ( 4.658 -2.668 0.000) 5.368 2.390 ( 4.837 0.509 0.000) 4.864 2.779 ( -1.661 3.381 0.000) 3.767 2.872 ( 1.848 0.163 0.000) 1.855 2.876 ( -4.351 3.326 0.000) 5.476 3.239 ( 7.033 -1.178 0.000) 7.131 3.390 ( -2.893 -0.430 0.000) 2.925 3.478 ( -6.104 0.614 0.000) 6.135 3.718 ( -0.073 0.202 0.000) 0.215 3.789 ( 4.683 0.657 0.000) 4.729 3.827 ( 2.254 -0.099 0.000) 2.257 3.875 ( -3.017 0.904 0.000) 3.150 3.897 ( -5.275 0.257 0.000) 5.281 5.023 ( 1.003 1.761 0.000) 2.027 5.083 ( 0.641 0.042 0.000) 0.642 5.101 ( -0.327 0.082 0.000) 0.337 5.145 ( 1.243 -3.093 0.000) 3.334 5.831 ( 5.601 0.350 0.000) 5.612 5.930 ( 0.625 -1.202 0.000) 1.354 6.132 ( 3.660 -0.408 0.000) 3.683 6.211 ( -2.649 0.334 0.000) 2.670 6.359 ( -0.069 2.444 0.000) 2.445 6.454 ( -3.355 -1.312 0.000) 3.602 6.608 ( -4.725 0.760 0.000) 4.786 6.716 ( 1.869 0.542 0.000) 1.946 ======================= Grid point 13 (9/75) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 4.146 6.784 0.000) 7.951 1.070 ( 3.046 0.336 0.000) 3.065 1.192 ( 3.458 4.224 0.000) 5.459 1.383 ( 0.372 0.874 0.000) 0.950 1.483 ( -2.935 -2.366 0.000) 3.770 1.506 ( -0.563 0.563 0.000) 0.796 1.553 ( -0.828 -7.280 0.000) 7.327 1.571 ( -4.289 0.501 0.000) 4.318 1.576 ( 1.427 5.064 0.000) 5.262 1.779 ( -2.395 -3.292 0.000) 4.071 1.842 ( -9.159 1.360 0.000) 9.260 1.942 ( -4.887 -1.407 0.000) 5.086 2.006 ( 7.172 0.779 0.000) 7.214 2.228 ( 3.093 -6.976 0.000) 7.631 2.263 ( 5.636 0.680 0.000) 5.677 2.272 ( -2.283 -0.019 0.000) 2.283 2.346 ( 9.798 1.679 0.000) 9.941 2.450 ( 2.752 2.698 0.000) 3.854 2.499 ( 3.077 0.075 0.000) 3.078 2.707 ( -1.496 2.800 0.000) 3.175 2.783 ( 0.311 2.854 0.000) 2.871 2.898 ( 1.596 1.273 0.000) 2.042 3.316 ( -5.160 1.921 0.000) 5.505 3.359 ( -2.317 -2.259 0.000) 3.236 3.414 ( 4.545 -2.356 0.000) 5.119 3.712 ( -0.410 0.004 0.000) 0.410 3.779 ( -5.381 0.164 0.000) 5.384 3.809 ( -3.658 -0.869 0.000) 3.760 3.861 ( 4.238 0.683 0.000) 4.293 3.904 ( 3.870 0.625 0.000) 3.920 5.025 ( 0.980 1.693 0.000) 1.956 5.087 ( -0.355 0.249 0.000) 0.434 5.098 ( 0.167 -0.086 0.000) 0.188 5.183 ( 0.218 -1.561 0.000) 1.576 5.840 ( -4.737 0.982 0.000) 4.837 5.936 ( -0.985 -1.296 0.000) 1.627 6.158 ( -3.043 0.763 0.000) 3.137 6.198 ( 3.730 -0.234 0.000) 3.737 6.291 ( -3.258 -0.819 0.000) 3.359 6.402 ( -5.924 -2.628 0.000) 6.481 6.628 ( 6.690 1.356 0.000) 6.826 6.750 ( 3.506 2.002 0.000) 4.037 ======================= Grid point 15 (10/75) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 2.688 7.286 0.000) 7.766 1.008 ( -6.220 8.014 0.000) 10.145 1.185 ( 2.644 3.382 0.000) 4.292 1.370 ( 0.041 4.572 0.000) 4.572 1.425 ( -7.862 -0.898 0.000) 7.914 1.473 ( -2.041 -0.864 0.000) 2.216 1.510 ( 1.539 0.695 0.000) 1.689 1.572 ( -7.423 -3.346 0.000) 8.142 1.576 ( 1.270 0.003 0.000) 1.270 1.693 ( -3.956 1.096 0.000) 4.105 1.794 ( -0.742 -4.462 0.000) 4.524 1.896 ( -2.402 0.350 0.000) 2.427 2.071 ( 2.518 2.628 0.000) 3.640 2.193 ( -2.567 2.373 0.000) 3.495 2.342 ( 0.710 -0.249 0.000) 0.753 2.379 ( -4.004 9.079 0.000) 9.923 2.402 ( 8.654 -0.805 0.000) 8.691 2.419 ( 0.889 3.743 0.000) 3.847 2.514 ( 10.795 2.048 0.000) 10.987 2.708 ( 0.727 -2.198 0.000) 2.315 2.872 ( 6.125 -2.733 0.000) 6.707 2.897 ( 0.642 2.681 0.000) 2.757 3.172 ( -6.601 2.194 0.000) 6.956 3.360 ( -1.123 -3.928 0.000) 4.086 3.527 ( 3.807 -2.152 0.000) 4.373 3.676 ( -6.274 -0.464 0.000) 6.291 3.705 ( -0.599 -0.275 0.000) 0.659 3.779 ( -1.912 -1.384 0.000) 2.360 3.937 ( 5.559 0.422 0.000) 5.575 3.963 ( 3.640 0.278 0.000) 3.651 5.022 ( 0.584 1.353 0.000) 1.474 5.073 ( -0.869 0.209 0.000) 0.894 5.103 ( 0.183 -0.049 0.000) 0.189 5.179 ( -1.273 0.224 0.000) 1.293 5.691 ( -10.841 0.599 0.000) 10.857 5.896 ( -6.039 -1.732 0.000) 6.283 6.097 ( -3.209 0.926 0.000) 3.340 6.251 ( -3.295 -0.677 0.000) 3.363 6.259 ( 3.614 0.207 0.000) 3.620 6.380 ( -0.359 -3.844 0.000) 3.860 6.738 ( 7.580 1.700 0.000) 7.768 6.800 ( 4.884 1.660 0.000) 5.158 ======================= Grid point 16 (11/75) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -10.309 9.891 0.000) 14.287 0.839 ( -6.487 10.839 0.000) 12.632 1.214 ( 4.305 2.840 0.000) 5.158 1.286 ( -7.285 2.937 0.000) 7.855 1.295 ( -1.767 6.815 0.000) 7.040 1.368 ( -10.340 7.221 0.000) 12.612 1.501 ( -5.510 -1.277 0.000) 5.656 1.516 ( 0.577 2.696 0.000) 2.757 1.602 ( 0.935 -0.953 0.000) 1.335 1.641 ( 1.202 1.209 0.000) 1.705 1.833 ( -0.752 -6.225 0.000) 6.271 1.868 ( 1.334 1.877 0.000) 2.303 2.064 ( 0.101 2.307 0.000) 2.309 2.105 ( -2.142 9.094 0.000) 9.343 2.211 ( -3.992 6.834 0.000) 7.915 2.294 ( -0.467 2.979 0.000) 3.016 2.458 ( 2.693 -0.976 0.000) 2.864 2.610 ( 11.279 -2.261 0.000) 11.504 2.673 ( 10.197 1.152 0.000) 10.262 2.719 ( -2.563 -1.727 0.000) 3.091 2.877 ( 0.230 2.592 0.000) 2.602 2.946 ( 1.089 -0.410 0.000) 1.164 3.123 ( 1.467 -1.710 0.000) 2.253 3.397 ( 0.418 -4.828 0.000) 4.846 3.507 ( -7.883 -1.423 0.000) 8.011 3.639 ( 0.945 1.042 0.000) 1.407 3.698 ( -0.628 -0.449 0.000) 0.772 3.774 ( 0.392 -1.931 0.000) 1.971 4.012 ( 2.857 0.103 0.000) 2.858 4.034 ( 5.236 -0.071 0.000) 5.236 5.026 ( 1.082 0.232 0.000) 1.107 5.057 ( -0.889 0.030 0.000) 0.890 5.104 ( -0.013 -0.008 0.000) 0.016 5.148 ( -1.533 0.819 0.000) 1.738 5.497 ( -11.477 0.043 0.000) 11.477 5.767 ( -12.266 -3.361 0.000) 12.719 6.039 ( -2.636 0.774 0.000) 2.747 6.206 ( -1.027 2.661 0.000) 2.852 6.313 ( 3.264 0.541 0.000) 3.308 6.413 ( -0.125 -2.428 0.000) 2.431 6.839 ( 6.379 1.365 0.000) 6.524 6.882 ( 5.444 0.149 0.000) 5.446 ======================= Grid point 17 (12/75) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -9.633 11.567 0.000) 15.053 0.590 ( -6.789 14.823 0.000) 16.304 0.973 ( -16.388 18.183 0.000) 24.479 1.197 ( -1.873 6.572 0.000) 6.834 1.201 ( -2.360 6.502 0.000) 6.917 1.270 ( 3.990 0.789 0.000) 4.068 1.337 ( -7.723 4.770 0.000) 9.078 1.488 ( 0.806 4.068 0.000) 4.147 1.610 ( -0.800 0.187 0.000) 0.821 1.716 ( 3.776 -1.627 0.000) 4.112 1.888 ( -0.437 -6.950 0.000) 6.964 1.891 ( 2.823 2.644 0.000) 3.868 1.958 ( -2.421 11.819 0.000) 12.065 2.039 ( -1.456 0.032 0.000) 1.457 2.112 ( -1.187 5.206 0.000) 5.340 2.285 ( 0.938 1.114 0.000) 1.456 2.513 ( 3.384 -0.211 0.000) 3.390 2.660 ( -4.699 0.255 0.000) 4.706 2.746 ( 2.332 -5.077 0.000) 5.587 2.856 ( -0.348 1.449 0.000) 1.490 2.881 ( 13.502 -0.320 0.000) 13.505 2.995 ( 5.150 -0.004 0.000) 5.150 3.180 ( 1.762 -0.919 0.000) 1.987 3.375 ( -9.329 -3.266 0.000) 9.884 3.455 ( 0.791 -4.381 0.000) 4.451 3.602 ( -1.987 3.846 0.000) 4.329 3.693 ( -0.438 -0.445 0.000) 0.625 3.852 ( 6.465 -1.835 0.000) 6.721 4.044 ( 1.176 0.203 0.000) 1.193 4.107 ( 3.276 0.065 0.000) 3.277 5.045 ( -0.570 -0.185 0.000) 0.599 5.053 ( 1.659 -0.623 0.000) 1.772 5.103 ( -0.071 -0.013 0.000) 0.072 5.121 ( -0.911 0.269 0.000) 0.950 5.329 ( -7.776 0.351 0.000) 7.783 5.555 ( -18.053 -4.987 0.000) 18.729 5.998 ( -1.433 0.506 0.000) 1.520 6.158 ( 0.074 5.843 0.000) 5.843 6.355 ( 2.188 0.522 0.000) 2.250 6.427 ( 0.449 -0.785 0.000) 0.904 6.918 ( 3.904 0.824 0.000) 3.990 6.961 ( 3.376 -0.663 0.000) 3.441 ======================= Grid point 18 (13/75) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( -0.000 14.117 0.000) 14.117 0.375 ( -0.000 18.607 0.000) 18.607 0.551 ( -0.000 27.442 0.000) 27.442 1.106 ( -0.000 7.878 0.000) 7.878 1.120 ( -0.000 5.438 0.000) 5.438 1.231 ( -0.000 2.948 0.000) 2.948 1.306 ( 0.000 -0.834 0.000) 0.834 1.482 ( -0.000 1.666 0.000) 1.666 1.573 ( -0.000 2.682 0.000) 2.682 1.761 ( 0.000 -1.307 0.000) 1.307 1.829 ( -0.000 9.465 0.000) 9.465 1.875 ( -0.000 4.440 0.000) 4.440 1.948 ( 0.000 -5.903 0.000) 5.903 2.033 ( 0.000 -1.285 0.000) 1.285 2.065 ( -0.000 3.322 0.000) 3.322 2.286 ( -0.000 0.630 0.000) 0.630 2.568 ( -0.000 2.121 0.000) 2.121 2.585 ( 0.000 -0.507 0.000) 0.507 2.823 ( 0.000 -6.558 0.000) 6.558 2.842 ( -0.000 0.512 0.000) 0.512 3.039 ( -0.000 1.537 0.000) 1.537 3.061 ( 0.000 -1.104 0.000) 1.104 3.170 ( -0.000 1.125 0.000) 1.125 3.329 ( 0.000 -5.942 0.000) 5.942 3.499 ( 0.000 -3.036 0.000) 3.036 3.535 ( -0.000 4.422 0.000) 4.422 3.693 ( 0.000 -0.331 0.000) 0.331 3.990 ( 0.000 -4.114 0.000) 4.114 4.050 ( -0.000 0.328 0.000) 0.328 4.136 ( 0.000 -0.048 0.000) 0.048 5.042 ( 0.000 -0.271 0.000) 0.271 5.076 ( 0.000 -0.301 0.000) 0.301 5.103 ( 0.000 -0.036 0.000) 0.036 5.115 ( 0.000 -0.466 0.000) 0.466 5.270 ( -0.000 1.600 0.000) 1.600 5.312 ( -0.000 0.033 0.000) 0.033 5.982 ( -0.000 0.314 0.000) 0.314 6.100 ( -0.000 5.760 0.000) 5.760 6.370 ( -0.000 0.333 0.000) 0.333 6.445 ( 0.000 -0.496 0.000) 0.496 6.945 ( -0.000 0.512 0.000) 0.512 6.997 ( 0.000 -0.612 0.000) 0.612 ======================= Grid point 21 (14/75) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 8.649 -0.000 0.000) 8.649 1.115 ( 6.742 -0.000 0.000) 6.742 1.138 ( 12.246 -0.000 0.000) 12.246 1.230 ( -4.186 0.000 0.000) 4.186 1.390 ( 1.133 -0.000 0.000) 1.133 1.515 ( -1.302 0.000 0.000) 1.302 1.519 ( 4.758 -0.000 0.000) 4.758 1.628 ( -2.702 0.000 0.000) 2.702 1.728 ( -1.420 0.000 0.000) 1.420 1.805 ( -6.424 0.000 0.000) 6.424 1.843 ( 12.011 -0.000 0.000) 12.011 1.924 ( 6.697 -0.000 0.000) 6.697 1.948 ( -1.792 0.000 0.000) 1.792 2.066 ( -3.849 0.000 0.000) 3.849 2.182 ( 14.007 -0.000 0.000) 14.007 2.231 ( -6.495 0.000 0.000) 6.495 2.337 ( -4.076 0.000 0.000) 4.076 2.341 ( 2.943 -0.000 0.000) 2.943 2.395 ( 5.104 -0.000 0.000) 5.104 2.814 ( -0.018 0.000 0.000) 0.018 2.877 ( 1.565 -0.000 0.000) 1.565 2.910 ( -2.924 0.000 0.000) 2.924 3.228 ( 6.268 -0.000 0.000) 6.268 3.384 ( -4.066 0.000 0.000) 4.066 3.483 ( -5.875 0.000 0.000) 5.875 3.720 ( -0.165 0.000 0.000) 0.165 3.797 ( 4.695 -0.000 0.000) 4.695 3.825 ( 2.639 -0.000 0.000) 2.639 3.884 ( -2.809 0.000 0.000) 2.809 3.900 ( -6.112 0.000 0.000) 6.112 5.062 ( 1.850 -0.000 0.000) 1.850 5.084 ( 0.669 -0.000 0.000) 0.669 5.092 ( 0.944 -0.000 0.000) 0.944 5.102 ( -0.346 0.000 0.000) 0.346 5.836 ( 5.768 -0.000 0.000) 5.768 5.915 ( 0.674 -0.000 0.000) 0.674 6.128 ( 3.781 -0.000 0.000) 3.781 6.215 ( -2.448 0.000 0.000) 2.448 6.397 ( 4.056 -0.000 0.000) 4.056 6.426 ( -9.730 0.000 0.000) 9.730 6.617 ( -5.207 0.000 0.000) 5.207 6.726 ( 3.537 -0.000 0.000) 3.537 ======================= Grid point 22 (15/75) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 6.630 -0.061 0.000) 6.630 1.113 ( 1.425 8.619 0.000) 8.736 1.252 ( 8.969 1.476 0.000) 9.090 1.375 ( 5.832 -8.519 0.000) 10.324 1.409 ( 1.110 1.384 0.000) 1.774 1.458 ( -5.372 -1.275 0.000) 5.521 1.525 ( -2.859 1.197 0.000) 3.099 1.575 ( -3.492 0.073 0.000) 3.493 1.689 ( -3.006 3.351 0.000) 4.502 1.715 ( -1.179 -0.951 0.000) 1.515 1.863 ( -12.737 0.911 0.000) 12.770 1.907 ( -4.177 -1.614 0.000) 4.478 2.028 ( 10.200 0.900 0.000) 10.240 2.082 ( 7.021 -6.119 0.000) 9.313 2.271 ( -3.712 -0.139 0.000) 3.715 2.276 ( 7.383 0.620 0.000) 7.409 2.348 ( 4.990 -0.932 0.000) 5.076 2.477 ( 4.663 0.497 0.000) 4.690 2.490 ( 11.407 -0.189 0.000) 11.409 2.774 ( -2.248 2.637 0.000) 3.465 2.855 ( -1.765 2.797 0.000) 3.307 2.919 ( 2.851 0.632 0.000) 2.920 3.317 ( -4.521 -1.547 0.000) 4.778 3.337 ( 1.665 0.189 0.000) 1.676 3.380 ( -1.941 -0.763 0.000) 2.085 3.713 ( -0.601 0.030 0.000) 0.602 3.783 ( -6.624 0.276 0.000) 6.630 3.796 ( -4.446 -0.479 0.000) 4.472 3.875 ( 4.797 0.492 0.000) 4.822 3.914 ( 4.024 0.322 0.000) 4.037 5.071 ( 1.510 2.977 0.000) 3.338 5.092 ( -0.198 0.250 0.000) 0.319 5.096 ( 0.095 -0.139 0.000) 0.168 5.134 ( 0.984 -3.172 0.000) 3.321 5.866 ( -3.907 1.641 0.000) 4.238 5.903 ( -1.646 -1.937 0.000) 2.542 6.170 ( -2.867 0.334 0.000) 2.886 6.195 ( 4.120 -0.067 0.000) 4.121 6.283 ( -5.729 -0.138 0.000) 5.731 6.364 ( -6.033 -1.102 0.000) 6.133 6.647 ( 7.053 0.539 0.000) 7.074 6.783 ( 3.767 1.071 0.000) 3.916 ======================= Grid point 23 (16/75) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 5.179 6.561 0.000) 8.359 1.144 ( 2.088 4.978 0.000) 5.398 1.269 ( -1.206 6.003 0.000) 6.123 1.390 ( -3.992 -1.698 0.000) 4.338 1.437 ( 5.340 1.619 0.000) 5.580 1.459 ( -4.059 -1.799 0.000) 4.440 1.504 ( 0.253 -1.627 0.000) 1.647 1.522 ( -3.132 -0.602 0.000) 3.189 1.603 ( -3.358 1.146 0.000) 3.549 1.683 ( -4.866 -1.718 0.000) 5.160 1.730 ( 0.496 -0.500 0.000) 0.704 1.883 ( -1.782 -1.188 0.000) 2.142 2.141 ( 5.459 4.162 0.000) 6.864 2.198 ( -0.388 -0.890 0.000) 0.971 2.270 ( 3.688 -4.872 0.000) 6.111 2.380 ( 4.198 -1.357 0.000) 4.412 2.467 ( 7.487 -0.861 0.000) 7.537 2.520 ( 2.004 3.568 0.000) 4.092 2.582 ( 2.741 4.848 0.000) 5.569 2.713 ( -1.141 2.842 0.000) 3.063 2.850 ( 4.467 0.802 0.000) 4.539 2.946 ( 1.826 2.035 0.000) 2.734 3.217 ( -7.532 1.991 0.000) 7.791 3.274 ( -3.742 -4.413 0.000) 5.786 3.475 ( 3.441 -2.779 0.000) 4.423 3.671 ( -6.222 -0.182 0.000) 6.224 3.701 ( -0.787 -0.120 0.000) 0.796 3.748 ( -2.261 -1.479 0.000) 2.702 3.953 ( 5.447 0.941 0.000) 5.528 3.974 ( 3.721 0.710 0.000) 3.788 5.059 ( 0.233 2.433 0.000) 2.444 5.078 ( -0.872 0.266 0.000) 0.911 5.102 ( 0.307 0.006 0.000) 0.307 5.161 ( -0.941 -1.950 0.000) 2.165 5.713 ( -10.966 1.561 0.000) 11.077 5.849 ( -8.208 -2.758 0.000) 8.659 6.113 ( -3.238 0.665 0.000) 3.306 6.243 ( -0.461 -0.253 0.000) 0.525 6.264 ( 4.107 0.199 0.000) 4.112 6.321 ( 0.008 -2.239 0.000) 2.239 6.768 ( 7.763 1.244 0.000) 7.862 6.831 ( 3.617 1.401 0.000) 3.879 ======================= Grid point 24 (17/75) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -7.927 11.144 0.000) 13.676 1.054 ( -3.119 10.629 0.000) 11.077 1.274 ( 4.018 3.498 0.000) 5.327 1.344 ( -2.030 2.255 0.000) 3.034 1.423 ( -2.254 -4.004 0.000) 4.595 1.437 ( -0.733 5.737 0.000) 5.784 1.460 ( -1.638 1.751 0.000) 2.398 1.543 ( 2.122 -0.524 0.000) 2.186 1.590 ( 1.688 -0.365 0.000) 1.727 1.679 ( 0.279 1.622 0.000) 1.646 1.733 ( -1.633 -2.741 0.000) 3.190 1.871 ( -0.452 -1.480 0.000) 1.548 2.135 ( 0.162 5.225 0.000) 5.227 2.192 ( 0.503 1.191 0.000) 1.293 2.358 ( -3.432 6.550 0.000) 7.395 2.370 ( 3.108 -1.133 0.000) 3.308 2.473 ( -0.003 6.550 0.000) 6.550 2.572 ( 6.385 -0.643 0.000) 6.417 2.675 ( 9.369 -1.159 0.000) 9.441 2.685 ( -1.938 -0.695 0.000) 2.058 2.930 ( 3.011 -1.478 0.000) 3.354 2.941 ( 0.834 3.359 0.000) 3.461 3.103 ( -3.258 0.082 0.000) 3.259 3.284 ( -1.535 -6.713 0.000) 6.886 3.472 ( -7.377 -2.192 0.000) 7.695 3.636 ( 2.057 -1.699 0.000) 2.668 3.691 ( -0.721 -0.322 0.000) 0.790 3.737 ( -1.189 -1.101 0.000) 1.620 4.023 ( 3.165 0.949 0.000) 3.304 4.039 ( 5.420 0.567 0.000) 5.450 5.039 ( -0.137 1.111 0.000) 1.120 5.060 ( -0.907 0.293 0.000) 0.953 5.105 ( 0.086 0.090 0.000) 0.125 5.145 ( -2.328 -1.035 0.000) 2.548 5.509 ( -11.119 1.161 0.000) 11.179 5.695 ( -13.504 -3.745 0.000) 14.014 6.054 ( -2.839 0.748 0.000) 2.936 6.255 ( 2.717 2.181 0.000) 3.484 6.324 ( 3.549 0.566 0.000) 3.594 6.373 ( 2.301 -1.904 0.000) 2.987 6.867 ( 5.375 1.375 0.000) 5.548 6.888 ( 4.448 0.475 0.000) 4.474 ======================= Grid point 25 (18/75) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -6.652 12.701 0.000) 14.337 0.865 ( -3.992 12.790 0.000) 13.399 1.261 ( -3.656 10.280 0.000) 10.911 1.293 ( 2.179 3.938 0.000) 4.500 1.332 ( -1.690 7.009 0.000) 7.209 1.356 ( -0.893 6.364 0.000) 6.427 1.424 ( -4.877 3.735 0.000) 6.142 1.562 ( 1.576 3.383 0.000) 3.732 1.620 ( 1.246 0.385 0.000) 1.304 1.687 ( 2.855 -1.110 0.000) 3.063 1.748 ( -1.494 -6.535 0.000) 6.703 1.910 ( 3.182 -1.160 0.000) 3.387 2.066 ( -3.129 3.395 0.000) 4.617 2.164 ( -0.358 6.838 0.000) 6.848 2.247 ( -0.356 8.775 0.000) 8.782 2.351 ( 1.084 7.450 0.000) 7.528 2.489 ( 3.088 -2.236 0.000) 3.813 2.641 ( -4.625 -1.639 0.000) 4.906 2.647 ( -0.411 -4.834 0.000) 4.851 2.868 ( 11.835 -1.311 0.000) 11.907 2.914 ( 0.240 3.900 0.000) 3.907 2.986 ( 3.379 -1.370 0.000) 3.646 3.120 ( 0.964 -4.346 0.000) 4.451 3.335 ( -9.993 -1.137 0.000) 10.057 3.343 ( 0.085 -7.175 0.000) 7.175 3.673 ( 0.125 3.236 0.000) 3.238 3.684 ( -0.443 -0.451 0.000) 0.632 3.766 ( 2.658 -6.203 0.000) 6.748 4.056 ( 1.872 1.051 0.000) 2.147 4.111 ( 3.421 0.363 0.000) 3.440 5.042 ( 0.925 -0.448 0.000) 1.028 5.045 ( -0.600 0.186 0.000) 0.628 5.104 ( -0.026 0.117 0.000) 0.120 5.115 ( -2.201 -0.923 0.000) 2.386 5.344 ( -6.574 1.163 0.000) 6.676 5.487 ( -14.446 -2.545 0.000) 14.669 6.010 ( -1.602 0.630 0.000) 1.721 6.271 ( 2.709 5.198 0.000) 5.862 6.367 ( 2.203 0.720 0.000) 2.318 6.413 ( 1.235 -0.676 0.000) 1.408 6.933 ( 3.520 0.172 0.000) 3.524 6.949 ( 2.769 0.122 0.000) 2.771 ======================= Grid point 26 (19/75) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -0.000 13.960 0.000) 13.960 0.701 ( -0.000 14.916 0.000) 14.916 1.032 ( -0.000 21.778 0.000) 21.778 1.248 ( -0.000 7.073 0.000) 7.073 1.276 ( -0.000 8.692 0.000) 8.692 1.304 ( -0.000 4.400 0.000) 4.400 1.318 ( -0.000 2.184 0.000) 2.184 1.537 ( -0.000 4.065 0.000) 4.065 1.617 ( -0.000 1.755 0.000) 1.755 1.736 ( 0.000 -1.734 0.000) 1.734 1.809 ( 0.000 -7.991 0.000) 7.991 1.966 ( -0.000 5.050 0.000) 5.050 1.991 ( 0.000 -2.992 0.000) 2.992 2.057 ( -0.000 12.376 0.000) 12.376 2.168 ( -0.000 7.360 0.000) 7.360 2.314 ( -0.000 2.993 0.000) 2.993 2.573 ( 0.000 -0.600 0.000) 0.600 2.574 ( 0.000 -1.948 0.000) 1.948 2.694 ( 0.000 -6.426 0.000) 6.426 2.879 ( -0.000 3.395 0.000) 3.395 3.032 ( 0.000 -1.966 0.000) 1.966 3.039 ( 0.000 -1.632 0.000) 1.632 3.197 ( -0.000 1.685 0.000) 1.685 3.199 ( 0.000 -7.347 0.000) 7.347 3.410 ( 0.000 -6.126 0.000) 6.126 3.624 ( -0.000 4.688 0.000) 4.688 3.685 ( 0.000 -0.476 0.000) 0.476 3.876 ( 0.000 -7.502 0.000) 7.502 4.062 ( -0.000 0.992 0.000) 0.992 4.138 ( -0.000 0.271 0.000) 0.271 5.039 ( 0.000 -0.030 0.000) 0.030 5.065 ( 0.000 -0.797 0.000) 0.797 5.101 ( 0.000 -1.086 0.000) 1.086 5.103 ( -0.000 0.067 0.000) 0.067 5.303 ( -0.000 1.647 0.000) 1.647 5.314 ( -0.000 0.221 0.000) 0.221 5.991 ( -0.000 0.521 0.000) 0.521 6.232 ( -0.000 7.113 0.000) 7.113 6.380 ( -0.000 0.648 0.000) 0.648 6.432 ( 0.000 -0.715 0.000) 0.715 6.960 ( -0.000 1.086 0.000) 1.086 6.979 ( 0.000 -1.269 0.000) 1.269 ======================= Grid point 31 (20/75) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 3.199 -0.000 0.000) 3.199 1.188 ( 7.263 -0.000 0.000) 7.263 1.378 ( -2.709 0.000 0.000) 2.709 1.382 ( -1.375 0.000 0.000) 1.375 1.424 ( -1.449 0.000 0.000) 1.449 1.428 ( -0.342 0.000 0.000) 0.342 1.467 ( 2.569 -0.000 0.000) 2.569 1.527 ( -2.247 0.000 0.000) 2.247 1.600 ( -3.109 0.000 0.000) 3.109 1.658 ( -5.977 0.000 0.000) 5.977 1.755 ( 0.704 -0.000 0.000) 0.704 1.868 ( -2.081 0.000 0.000) 2.081 2.175 ( 7.050 -0.000 0.000) 7.050 2.195 ( 9.015 -0.000 0.000) 9.015 2.221 ( -1.815 0.000 0.000) 1.815 2.360 ( -1.165 0.000 0.000) 1.165 2.443 ( 10.926 -0.000 0.000) 10.926 2.548 ( 3.269 -0.000 0.000) 3.269 2.630 ( 3.705 -0.000 0.000) 3.705 2.759 ( -1.118 0.000 0.000) 1.118 2.871 ( 2.034 -0.000 0.000) 2.034 2.966 ( 2.256 -0.000 0.000) 2.256 3.223 ( -5.382 0.000 0.000) 5.382 3.237 ( -7.714 0.000 0.000) 7.714 3.444 ( 2.967 -0.000 0.000) 2.967 3.669 ( -6.282 0.000 0.000) 6.282 3.700 ( -0.872 0.000 0.000) 0.872 3.732 ( -2.385 0.000 0.000) 2.385 3.963 ( 5.403 -0.000 0.000) 5.403 3.982 ( 3.833 -0.000 0.000) 3.833 5.081 ( -0.869 0.000 0.000) 0.869 5.102 ( 0.380 -0.000 0.000) 0.380 5.107 ( -0.859 0.000 0.000) 0.859 5.116 ( 0.152 -0.000 0.000) 0.152 5.736 ( -11.075 0.000 0.000) 11.075 5.813 ( -8.826 0.000 0.000) 8.826 6.120 ( -3.256 0.000 0.000) 3.256 6.241 ( 0.903 -0.000 0.000) 0.903 6.266 ( 4.296 -0.000 0.000) 4.296 6.298 ( -0.333 0.000 0.000) 0.333 6.781 ( 7.859 -0.000 0.000) 7.859 6.846 ( 3.076 -0.000 0.000) 3.076 ======================= Grid point 32 (21/75) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -6.151 10.238 0.000) 11.944 1.221 ( -0.638 6.310 0.000) 6.343 1.323 ( -3.082 -4.045 0.000) 5.085 1.326 ( 5.339 0.478 0.000) 5.360 1.376 ( 1.764 0.046 0.000) 1.765 1.407 ( -4.653 -6.290 0.000) 7.824 1.497 ( -0.688 1.307 0.000) 1.477 1.559 ( 3.754 1.965 0.000) 4.237 1.588 ( 1.903 -0.341 0.000) 1.933 1.699 ( 5.093 0.741 0.000) 5.147 1.741 ( -0.788 1.746 0.000) 1.916 1.830 ( -3.071 -2.033 0.000) 3.683 2.207 ( 0.882 0.752 0.000) 1.159 2.257 ( 0.309 6.848 0.000) 6.854 2.301 ( 5.180 -3.442 0.000) 6.219 2.376 ( 2.544 -4.026 0.000) 4.763 2.575 ( 0.835 1.789 0.000) 1.975 2.615 ( 1.923 3.050 0.000) 3.606 2.642 ( 7.775 -1.356 0.000) 7.892 2.728 ( -0.701 4.126 0.000) 4.185 2.907 ( 1.605 -0.521 0.000) 1.687 2.989 ( 1.211 1.373 0.000) 1.831 3.112 ( -6.458 0.323 0.000) 6.466 3.161 ( -4.070 -4.812 0.000) 6.303 3.431 ( -5.308 -1.546 0.000) 5.528 3.596 ( -2.352 -1.461 0.000) 2.769 3.686 ( -0.805 -0.117 0.000) 0.814 3.731 ( 1.326 0.050 0.000) 1.326 4.040 ( 3.332 0.566 0.000) 3.380 4.051 ( 5.208 0.459 0.000) 5.228 5.065 ( -0.857 0.185 0.000) 0.877 5.068 ( -1.593 1.736 0.000) 2.357 5.107 ( 0.174 0.064 0.000) 0.185 5.114 ( -2.291 -1.960 0.000) 3.015 5.536 ( -11.139 1.308 0.000) 11.215 5.634 ( -12.944 -2.165 0.000) 13.124 6.065 ( -2.987 0.314 0.000) 3.004 6.287 ( 4.435 1.113 0.000) 4.573 6.333 ( 3.735 0.244 0.000) 3.743 6.340 ( 3.513 -1.277 0.000) 3.738 6.887 ( 2.751 0.549 0.000) 2.805 6.897 ( 5.593 0.358 0.000) 5.604 ======================= Grid point 33 (22/75) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -5.294 11.994 0.000) 13.110 1.063 ( -5.234 7.444 0.000) 9.100 1.365 ( 1.031 1.915 0.000) 2.175 1.366 ( 1.311 1.538 0.000) 2.021 1.417 ( -0.329 -1.315 0.000) 1.356 1.443 ( 4.807 3.166 0.000) 5.756 1.474 ( 0.784 2.249 0.000) 2.382 1.570 ( 1.402 -0.119 0.000) 1.407 1.632 ( 1.335 -0.092 0.000) 1.338 1.694 ( -2.754 1.968 0.000) 3.385 1.708 ( -0.512 2.410 0.000) 2.464 1.857 ( 2.258 -3.733 0.000) 4.363 2.163 ( -2.843 5.860 0.000) 6.513 2.220 ( 1.158 0.944 0.000) 1.494 2.412 ( 4.400 -3.370 0.000) 5.542 2.416 ( 2.519 6.407 0.000) 6.884 2.543 ( -0.139 5.644 0.000) 5.645 2.575 ( -2.663 -1.510 0.000) 3.062 2.647 ( -3.343 5.034 0.000) 6.043 2.831 ( 10.208 -2.118 0.000) 10.426 2.938 ( 0.483 -3.086 0.000) 3.124 2.982 ( 0.425 2.750 0.000) 2.782 3.048 ( -2.303 -2.751 0.000) 3.588 3.187 ( -1.108 -8.582 0.000) 8.653 3.322 ( -7.822 -0.385 0.000) 7.832 3.626 ( 1.018 -5.992 0.000) 6.078 3.677 ( -0.477 -0.276 0.000) 0.551 3.739 ( 0.485 2.143 0.000) 2.197 4.079 ( 2.133 1.065 0.000) 2.384 4.120 ( 3.427 0.513 0.000) 3.465 5.038 ( -0.481 0.131 0.000) 0.499 5.051 ( -0.559 0.348 0.000) 0.659 5.088 ( -2.529 -1.674 0.000) 3.033 5.107 ( 0.033 0.161 0.000) 0.164 5.369 ( -6.543 1.347 0.000) 6.680 5.448 ( -11.044 -1.655 0.000) 11.167 6.020 ( -1.765 0.445 0.000) 1.820 6.346 ( 4.196 2.600 0.000) 4.936 6.380 ( 2.239 0.533 0.000) 2.301 6.401 ( 1.968 -0.600 0.000) 2.057 6.921 ( 1.648 -0.725 0.000) 1.801 6.967 ( 3.280 1.006 0.000) 3.430 ======================= Grid point 34 (23/75) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -0.000 13.238 0.000) 13.238 0.938 ( -0.000 9.526 0.000) 9.526 1.336 ( -0.000 7.070 0.000) 7.070 1.358 ( -0.000 3.064 0.000) 3.064 1.384 ( -0.000 4.319 0.000) 4.319 1.417 ( -0.000 5.877 0.000) 5.877 1.421 ( -0.000 9.967 0.000) 9.967 1.605 ( 0.000 -0.316 0.000) 0.316 1.637 ( -0.000 0.234 0.000) 0.234 1.684 ( 0.000 -3.544 0.000) 3.544 1.687 ( 0.000 -0.958 0.000) 0.958 1.922 ( 0.000 -3.944 0.000) 3.944 2.074 ( -0.000 6.125 0.000) 6.125 2.212 ( -0.000 3.145 0.000) 3.145 2.347 ( -0.000 10.836 0.000) 10.836 2.458 ( -0.000 11.265 0.000) 11.265 2.505 ( 0.000 -4.499 0.000) 4.499 2.568 ( -0.000 0.643 0.000) 0.643 2.581 ( 0.000 -5.256 0.000) 5.256 2.954 ( -0.000 3.725 0.000) 3.725 2.980 ( 0.000 -4.196 0.000) 4.196 2.986 ( 0.000 -2.784 0.000) 2.784 3.062 ( 0.000 -6.331 0.000) 6.331 3.230 ( -0.000 1.470 0.000) 1.470 3.266 ( 0.000 -8.722 0.000) 8.722 3.676 ( 0.000 -0.395 0.000) 0.395 3.710 ( -0.000 3.951 0.000) 3.951 3.715 ( 0.000 -8.633 0.000) 8.633 4.086 ( -0.000 1.316 0.000) 1.316 4.146 ( -0.000 0.511 0.000) 0.511 5.042 ( -0.000 0.354 0.000) 0.354 5.047 ( 0.000 -1.008 0.000) 1.008 5.075 ( 0.000 -1.483 0.000) 1.483 5.106 ( -0.000 0.192 0.000) 0.192 5.320 ( -0.000 0.330 0.000) 0.330 5.329 ( -0.000 1.002 0.000) 1.002 6.001 ( -0.000 0.501 0.000) 0.501 6.350 ( -0.000 4.774 0.000) 4.774 6.393 ( -0.000 0.688 0.000) 0.688 6.419 ( 0.000 -0.583 0.000) 0.583 6.950 ( 0.000 -1.592 0.000) 1.592 6.984 ( -0.000 1.260 0.000) 1.260 ======================= Grid point 42 (24/75) ======================= q-point: ( 0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -6.666 0.000 0.000) 6.666 1.145 ( -5.439 0.000 0.000) 5.439 1.295 ( -2.656 0.000 0.000) 2.656 1.364 ( 4.670 -0.000 0.000) 4.670 1.428 ( 5.040 -0.000 0.000) 5.040 1.466 ( 7.707 -0.000 0.000) 7.707 1.507 ( 0.522 -0.000 0.000) 0.522 1.589 ( -0.108 0.000 0.000) 0.108 1.620 ( 0.898 -0.000 0.000) 0.898 1.732 ( -6.425 0.000 0.000) 6.425 1.745 ( 0.240 -0.000 0.000) 0.240 1.802 ( 4.600 -0.000 0.000) 4.600 2.229 ( 1.180 -0.000 0.000) 1.180 2.238 ( -3.838 0.000 0.000) 3.838 2.371 ( 4.661 -0.000 0.000) 4.661 2.442 ( 4.710 -0.000 0.000) 4.710 2.571 ( -1.857 0.000 0.000) 1.857 2.597 ( -2.284 0.000 0.000) 2.284 2.758 ( 0.510 -0.000 0.000) 0.510 2.807 ( 9.571 -0.000 0.000) 9.571 2.902 ( -0.990 0.000 0.000) 0.990 3.010 ( 0.470 -0.000 0.000) 0.470 3.018 ( -4.408 0.000 0.000) 4.408 3.072 ( -2.693 0.000 0.000) 2.693 3.317 ( -6.654 0.000 0.000) 6.654 3.561 ( -0.584 0.000 0.000) 0.584 3.675 ( -0.495 0.000 0.000) 0.495 3.762 ( 1.402 -0.000 0.000) 1.402 4.090 ( 2.165 -0.000 0.000) 2.165 4.126 ( 3.345 -0.000 0.000) 3.345 5.045 ( -1.773 0.000 0.000) 1.773 5.055 ( -0.526 0.000 0.000) 0.526 5.064 ( -1.911 0.000 0.000) 1.911 5.109 ( 0.062 -0.000 0.000) 0.062 5.387 ( -7.044 0.000 0.000) 7.044 5.428 ( -9.458 0.000 0.000) 9.458 6.025 ( -1.833 0.000 0.000) 1.833 6.373 ( 4.141 -0.000 0.000) 4.141 6.385 ( 2.258 -0.000 0.000) 2.258 6.392 ( 2.932 -0.000 0.000) 2.932 6.914 ( 0.922 -0.000 0.000) 0.922 6.978 ( 3.296 -0.000 0.000) 3.296 ======================= Grid point 44 (25/75) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.000 9.984 0.000) 9.984 1.065 ( -0.000 3.530 0.000) 3.530 1.313 ( 0.000 -6.355 0.000) 6.355 1.399 ( -0.000 1.314 0.000) 1.314 1.461 ( -0.000 2.846 0.000) 2.846 1.500 ( -0.000 2.490 0.000) 2.490 1.582 ( -0.000 0.375 0.000) 0.375 1.585 ( -0.000 4.989 0.000) 4.989 1.617 ( 0.000 -2.621 0.000) 2.621 1.628 ( 0.000 -0.840 0.000) 0.840 1.737 ( -0.000 2.325 0.000) 2.325 1.855 ( 0.000 -2.461 0.000) 2.461 2.183 ( -0.000 4.014 0.000) 4.014 2.238 ( -0.000 0.434 0.000) 0.434 2.431 ( 0.000 -2.436 0.000) 2.436 2.497 ( 0.000 -2.944 0.000) 2.944 2.539 ( -0.000 7.084 0.000) 7.084 2.545 ( -0.000 0.156 0.000) 0.156 2.711 ( -0.000 9.451 0.000) 9.451 2.904 ( 0.000 -2.711 0.000) 2.711 2.931 ( 0.000 -2.376 0.000) 2.376 2.974 ( 0.000 -2.421 0.000) 2.421 3.006 ( -0.000 1.476 0.000) 1.476 3.093 ( 0.000 -7.787 0.000) 7.787 3.248 ( -0.000 0.366 0.000) 0.366 3.579 ( 0.000 -4.328 0.000) 4.328 3.671 ( 0.000 -0.152 0.000) 0.152 3.765 ( -0.000 1.599 0.000) 1.599 4.106 ( -0.000 0.621 0.000) 0.621 4.154 ( -0.000 0.293 0.000) 0.293 5.031 ( 0.000 -0.475 0.000) 0.475 5.049 ( -0.000 0.238 0.000) 0.238 5.051 ( 0.000 -0.767 0.000) 0.767 5.109 ( -0.000 0.113 0.000) 0.113 5.325 ( -0.000 0.160 0.000) 0.160 5.342 ( -0.000 0.295 0.000) 0.295 6.008 ( -0.000 0.209 0.000) 0.209 6.403 ( -0.000 0.298 0.000) 0.298 6.411 ( -0.000 1.546 0.000) 1.546 6.412 ( 0.000 -0.217 0.000) 0.217 6.925 ( 0.000 -0.764 0.000) 0.764 7.003 ( -0.000 0.577 0.000) 0.577 ======================= Grid point 87 (26/75) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 0.000 0.000 14.598) 14.598 0.341 ( 0.000 0.000 15.614) 15.614 0.608 ( 0.000 0.000 26.819) 26.819 0.883 ( 0.000 0.000 -10.415) 10.415 0.951 ( 0.000 0.000 -10.924) 10.924 1.191 ( 0.000 0.000 3.322) 3.322 1.369 ( 0.000 0.000 0.623) 0.623 1.438 ( 0.000 0.000 -9.317) 9.317 1.586 ( 0.000 0.000 7.617) 7.617 1.698 ( 0.000 0.000 -0.079) 0.079 1.823 ( 0.000 0.000 -0.232) 0.232 1.825 ( 0.000 0.000 2.198) 2.198 1.949 ( 0.000 0.000 -5.392) 5.392 1.960 ( 0.000 0.000 -3.383) 3.383 2.114 ( 0.000 0.000 4.245) 4.245 2.318 ( 0.000 0.000 3.443) 3.443 2.444 ( 0.000 0.000 -10.452) 10.452 2.507 ( 0.000 0.000 -3.041) 3.041 2.864 ( 0.000 0.000 2.419) 2.419 2.947 ( 0.000 0.000 2.711) 2.711 2.987 ( 0.000 0.000 -1.681) 1.681 3.055 ( 0.000 0.000 -1.594) 1.594 3.085 ( 0.000 0.000 3.791) 3.791 3.314 ( 0.000 0.000 -6.050) 6.050 3.590 ( 0.000 0.000 9.242) 9.242 3.611 ( 0.000 0.000 5.036) 5.036 3.779 ( 0.000 0.000 -2.219) 2.219 3.952 ( 0.000 0.000 -5.197) 5.197 4.065 ( 0.000 0.000 1.221) 1.221 4.125 ( 0.000 0.000 -1.064) 1.064 5.054 ( 0.000 0.000 0.754) 0.754 5.085 ( 0.000 0.000 0.568) 0.568 5.095 ( 0.000 0.000 -0.737) 0.737 5.114 ( 0.000 0.000 -0.498) 0.498 5.250 ( 0.000 0.000 0.050) 0.050 5.252 ( 0.000 0.000 -0.019) 0.019 6.040 ( 0.000 0.000 0.026) 0.026 6.043 ( 0.000 0.000 -0.062) 0.062 6.376 ( 0.000 0.000 0.828) 0.828 6.420 ( 0.000 0.000 -0.763) 0.763 6.948 ( 0.000 0.000 0.755) 0.755 6.993 ( 0.000 0.000 -0.859) 0.859 ======================= Grid point 88 (27/75) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 12.238 -4.090 9.906) 16.267 0.553 ( 10.787 -7.105 12.189) 17.760 0.810 ( 19.035 -7.595 16.145) 26.090 0.960 ( 5.071 -2.255 -9.780) 11.245 1.010 ( 5.198 -5.354 -8.650) 11.424 1.238 ( 4.235 -0.822 2.877) 5.185 1.373 ( 2.438 1.414 1.052) 3.009 1.451 ( -0.254 -4.027 -1.495) 4.303 1.610 ( 1.803 0.748 1.609) 2.530 1.745 ( 1.201 -2.627 -1.720) 3.362 1.782 ( -1.593 0.796 1.257) 2.179 1.836 ( -1.525 -4.088 0.993) 4.475 1.935 ( -0.066 2.577 -3.783) 4.578 1.987 ( 1.494 -3.243 -3.797) 5.213 2.095 ( -1.426 1.308 3.499) 3.999 2.320 ( 0.289 0.172 3.495) 3.511 2.407 ( -3.182 -0.191 -8.317) 8.907 2.555 ( 3.193 -1.822 -5.209) 6.376 2.825 ( -8.845 1.499 1.112) 9.040 2.867 ( -2.419 1.021 1.843) 3.208 2.881 ( -9.565 -0.783 -0.281) 9.601 3.012 ( -0.712 2.566 -1.409) 3.012 3.152 ( 2.835 -0.181 1.947) 3.444 3.372 ( 5.046 0.014 -4.795) 6.961 3.581 ( -0.765 0.353 7.578) 7.625 3.614 ( 0.654 0.945 4.511) 4.656 3.770 ( 0.166 0.909 0.048) 0.926 3.824 ( -7.436 -1.663 0.015) 7.619 4.056 ( -1.026 0.341 0.870) 1.388 4.099 ( -2.911 0.005 -0.741) 3.003 5.057 ( 0.447 0.193 0.710) 0.861 5.070 ( -1.436 0.647 0.467) 1.643 5.096 ( 0.143 0.090 -0.699) 0.719 5.108 ( -0.538 -0.803 -0.255) 0.999 5.338 ( 9.690 0.622 0.706) 9.735 5.500 ( 16.847 -0.126 -8.281) 18.773 6.066 ( 1.693 -0.311 2.455) 2.998 6.082 ( 3.674 -1.408 0.093) 3.936 6.348 ( -2.541 1.123 0.055) 2.778 6.414 ( 0.253 -0.983 -1.478) 1.793 6.913 ( -4.054 -0.111 0.686) 4.114 6.959 ( -3.805 0.173 -0.894) 3.913 ======================= Grid point 89 (28/75) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 11.681 -4.430 5.894) 13.814 0.779 ( 9.765 -4.659 10.357) 14.977 1.049 ( 3.817 -2.463 -5.442) 7.089 1.134 ( 6.682 -4.532 -5.453) 9.743 1.256 ( 14.420 -6.649 4.358) 16.466 1.335 ( 7.901 -2.441 4.015) 9.193 1.456 ( 4.509 -2.608 1.042) 5.312 1.522 ( 5.200 -3.531 4.112) 7.511 1.613 ( 1.243 1.974 -2.175) 3.189 1.682 ( -3.676 2.502 0.127) 4.449 1.800 ( -1.132 -2.928 -0.376) 3.162 1.903 ( 1.170 1.565 -2.542) 3.206 1.928 ( 3.092 -7.030 1.327) 7.793 2.047 ( -2.762 0.245 1.434) 3.122 2.057 ( 2.380 -3.912 -3.872) 5.997 2.318 ( 0.056 2.002 -2.826) 3.464 2.361 ( -2.957 -1.687 -1.988) 3.942 2.598 ( -4.603 -1.223 -4.334) 6.439 2.656 ( -12.649 -1.297 0.945) 12.750 2.687 ( -3.443 -0.830 -0.895) 3.653 2.872 ( -0.073 0.773 1.205) 1.433 2.974 ( -1.509 1.622 -0.708) 2.326 3.167 ( 1.702 2.560 1.410) 3.382 3.435 ( 0.420 -1.232 -1.996) 2.383 3.574 ( 0.541 1.000 3.254) 3.447 3.612 ( 2.121 2.282 1.896) 3.648 3.749 ( -2.342 0.876 0.008) 2.500 3.795 ( 1.562 -1.093 1.274) 2.293 4.016 ( -3.107 0.803 -0.183) 3.215 4.036 ( -4.256 0.193 -0.049) 4.261 5.034 ( -1.479 0.968 0.183) 1.777 5.066 ( 0.712 0.171 0.625) 0.962 5.099 ( 0.243 0.046 -0.535) 0.589 5.120 ( 0.280 -2.155 0.102) 2.175 5.519 ( 12.060 1.159 1.106) 12.166 5.729 ( 10.516 -1.151 -4.767) 11.603 6.090 ( 1.055 -0.361 3.952) 4.106 6.173 ( 5.219 -0.982 0.177) 5.313 6.297 ( -1.733 1.234 -0.731) 2.250 6.439 ( 2.075 1.129 -2.151) 3.195 6.823 ( -6.846 -0.598 0.503) 6.891 6.870 ( -6.609 -0.153 -0.912) 6.674 ======================= Grid point 90 (29/75) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 2.779 -1.512 2.222) 3.866 0.975 ( 8.519 -5.118 7.833) 12.654 1.123 ( 1.677 -3.220 0.470) 3.661 1.251 ( 6.484 0.226 -3.985) 7.614 1.440 ( 4.589 -5.491 0.787) 7.199 1.492 ( 3.689 -1.881 1.474) 4.396 1.506 ( -0.273 1.681 1.349) 2.172 1.578 ( -1.647 -0.123 -1.570) 2.278 1.656 ( 10.374 1.740 2.451) 10.801 1.707 ( 2.827 1.079 3.922) 4.954 1.856 ( 4.479 -0.077 -0.949) 4.579 1.879 ( 0.924 0.040 1.330) 1.620 2.004 ( -1.483 -0.438 -3.178) 3.534 2.081 ( 3.518 -8.938 1.026) 9.660 2.174 ( 5.559 -7.429 -2.397) 9.584 2.251 ( -6.186 0.615 -9.357) 11.234 2.344 ( -2.881 -1.445 1.934) 3.759 2.452 ( -8.291 -1.033 -0.983) 8.413 2.508 ( -6.109 -1.105 3.537) 7.146 2.713 ( 1.343 -0.061 -2.594) 2.922 2.848 ( -1.677 0.571 -0.896) 1.985 2.919 ( -3.563 2.004 -0.465) 4.114 3.204 ( 5.431 0.712 3.256) 6.372 3.417 ( -1.559 0.821 -0.037) 1.762 3.541 ( -2.632 1.528 -0.712) 3.125 3.654 ( 1.380 -0.065 -0.760) 1.577 3.728 ( 3.013 2.130 0.161) 3.693 3.833 ( 1.678 -0.511 2.485) 3.041 3.940 ( -5.043 0.641 0.024) 5.084 3.960 ( -4.131 0.653 -0.656) 4.234 5.011 ( -0.518 0.286 0.069) 0.596 5.077 ( 0.707 0.061 0.469) 0.850 5.101 ( 0.112 0.076 -0.254) 0.287 5.155 ( 1.093 -2.454 0.205) 2.694 5.699 ( 10.214 0.645 0.695) 10.258 5.876 ( 5.627 -1.325 -1.974) 6.109 6.116 ( 1.613 -0.515 2.659) 3.153 6.227 ( -0.949 -0.300 -1.794) 2.051 6.302 ( 4.933 1.804 2.132) 5.668 6.440 ( 0.935 3.967 -2.070) 4.571 6.713 ( -7.304 -1.342 0.435) 7.439 6.759 ( -6.581 -1.331 -1.109) 6.805 ======================= Grid point 91 (30/75) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -1.463 0.387 0.549) 1.610 1.127 ( 3.418 -4.251 5.801) 7.963 1.164 ( 0.814 -0.089 3.309) 3.409 1.337 ( 3.032 -0.176 -2.003) 3.638 1.484 ( 1.413 1.420 -0.543) 2.075 1.515 ( 0.770 1.141 -1.712) 2.197 1.536 ( -1.261 -1.337 1.365) 2.289 1.592 ( 3.506 -3.020 1.749) 4.947 1.671 ( -2.453 2.344 2.517) 4.225 1.814 ( 0.968 1.325 1.381) 2.145 1.853 ( 6.918 -0.370 2.189) 7.265 1.970 ( 3.549 0.798 0.690) 3.703 1.987 ( -0.896 0.785 -2.531) 2.798 2.136 ( -3.095 -1.152 -8.106) 8.753 2.206 ( -4.948 -1.767 -1.981) 5.615 2.262 ( -0.558 -5.577 -1.049) 5.702 2.338 ( 4.022 -5.023 -1.480) 6.603 2.365 ( -4.621 1.230 1.315) 4.960 2.533 ( 6.531 -2.137 3.493) 7.708 2.674 ( -4.452 2.906 -0.371) 5.330 2.808 ( -2.918 2.124 -0.403) 3.632 2.848 ( -0.914 0.024 -2.109) 2.299 3.325 ( 7.575 -1.693 3.464) 8.500 3.391 ( -0.509 0.588 0.130) 0.789 3.459 ( -5.428 1.817 0.645) 5.760 3.648 ( -0.677 0.054 -4.148) 4.204 3.795 ( 5.153 0.897 0.537) 5.258 3.847 ( -0.068 1.461 0.693) 1.619 3.862 ( -3.545 -0.461 0.750) 3.653 3.896 ( -2.710 -0.515 0.121) 2.761 5.008 ( 0.032 -0.083 0.053) 0.104 5.086 ( 0.367 -0.019 0.201) 0.419 5.101 ( -0.054 0.055 0.087) 0.116 5.191 ( 0.678 -1.116 0.227) 1.326 5.829 ( 4.903 -0.090 0.018) 4.904 5.941 ( 1.324 -0.477 -0.377) 1.457 6.154 ( 2.212 -0.515 0.861) 2.429 6.196 ( -2.187 0.262 -0.708) 2.314 6.329 ( -0.366 1.895 0.920) 2.138 6.452 ( 5.333 2.481 0.075) 5.882 6.600 ( -7.058 -1.467 -0.184) 7.211 6.704 ( -1.773 -1.045 -1.189) 2.377 ======================= Grid point 97 (31/75) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 11.870 -0.000 10.660) 15.954 0.719 ( 14.935 -0.000 6.036) 16.109 1.031 ( 2.584 -0.000 -3.767) 4.568 1.058 ( 11.268 -0.000 -1.785) 11.408 1.194 ( 19.873 -0.000 0.576) 19.881 1.325 ( 5.324 -0.000 1.248) 5.468 1.420 ( 3.361 -0.000 2.883) 4.429 1.481 ( 7.436 -0.000 4.253) 8.566 1.648 ( 1.187 -0.000 -4.149) 4.316 1.708 ( -3.336 0.000 -2.463) 4.147 1.787 ( -0.319 0.000 3.044) 3.060 1.802 ( 3.011 -0.000 3.184) 4.383 1.966 ( 0.619 -0.000 -2.692) 2.762 1.987 ( 1.632 -0.000 -3.581) 3.935 2.059 ( -3.153 0.000 0.653) 3.220 2.337 ( 1.432 -0.000 4.838) 5.045 2.347 ( -3.857 0.000 -8.880) 9.682 2.583 ( -2.221 0.000 -5.448) 5.883 2.642 ( -14.462 0.000 0.484) 14.470 2.674 ( -5.510 0.000 -0.398) 5.525 2.883 ( 0.417 -0.000 1.552) 1.607 2.994 ( -2.549 0.000 -1.857) 3.153 3.196 ( 1.828 -0.000 5.173) 5.486 3.415 ( 1.089 -0.000 -5.176) 5.290 3.585 ( 0.465 -0.000 4.950) 4.972 3.638 ( 0.884 -0.000 2.184) 2.356 3.761 ( 0.332 -0.000 1.969) 1.997 3.774 ( 0.051 -0.000 -0.737) 0.739 4.031 ( -2.354 0.000 0.067) 2.355 4.033 ( -4.621 0.000 -0.145) 4.623 5.055 ( -0.920 0.000 0.651) 1.127 5.068 ( 0.658 -0.000 0.630) 0.911 5.085 ( -0.866 0.000 -0.398) 0.953 5.100 ( 0.215 -0.000 -0.504) 0.548 5.535 ( 12.165 -0.000 1.785) 12.296 5.709 ( 9.454 -0.000 -6.012) 11.204 6.085 ( 1.114 -0.000 3.736) 3.899 6.166 ( 5.742 -0.000 -0.218) 5.746 6.313 ( -1.927 0.000 1.193) 2.267 6.452 ( 4.251 -0.000 -4.465) 6.165 6.817 ( -7.154 0.000 0.680) 7.186 6.868 ( -6.987 0.000 -1.055) 7.067 ======================= Grid point 98 (32/75) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 10.088 -1.272 8.020) 12.950 0.930 ( 10.248 3.001 3.661) 11.289 1.080 ( 3.197 -0.872 1.434) 3.611 1.230 ( 7.258 -4.371 -4.135) 9.428 1.362 ( 3.233 0.641 0.690) 3.368 1.438 ( 4.674 -3.448 0.009) 5.809 1.509 ( 1.633 -0.475 1.655) 2.373 1.595 ( 1.730 0.969 -1.529) 2.504 1.691 ( 9.147 1.482 1.571) 9.399 1.758 ( 3.712 3.956 3.802) 6.624 1.799 ( 10.834 -2.630 0.335) 11.154 1.899 ( 1.193 -5.405 2.395) 6.031 1.924 ( -2.713 -0.453 1.018) 2.933 2.013 ( 0.713 0.628 -2.976) 3.124 2.068 ( 3.591 -3.538 -4.151) 6.530 2.266 ( -6.118 1.029 -8.767) 10.740 2.322 ( -5.713 -1.154 0.936) 5.903 2.437 ( -9.806 -0.550 -1.205) 9.895 2.481 ( -2.456 -0.761 4.991) 5.615 2.701 ( 3.538 -0.688 -4.687) 5.913 2.875 ( -0.910 1.240 0.523) 1.624 2.944 ( -3.037 0.577 -1.118) 3.288 3.225 ( 3.068 0.933 4.905) 5.860 3.416 ( -1.218 -0.387 -2.342) 2.668 3.569 ( -2.405 1.001 1.599) 3.057 3.649 ( 0.396 -0.336 -1.516) 1.602 3.771 ( 2.666 2.195 1.069) 3.614 3.810 ( 2.135 -1.749 1.987) 3.401 3.951 ( -4.745 0.401 0.094) 4.762 3.974 ( -4.289 0.506 -0.663) 4.370 5.034 ( 0.001 2.001 0.286) 2.021 5.079 ( 0.660 0.083 0.547) 0.861 5.098 ( 0.520 -2.873 -0.067) 2.920 5.103 ( 0.065 -0.126 -0.270) 0.305 5.716 ( 9.684 0.830 1.317) 9.808 5.842 ( 5.691 -1.522 -2.787) 6.517 6.108 ( 1.716 -0.211 2.812) 3.300 6.222 ( -0.137 -0.118 -2.060) 2.068 6.330 ( 5.155 0.858 3.284) 6.172 6.504 ( 1.431 2.058 -2.975) 3.890 6.697 ( -6.244 -0.321 -0.117) 6.253 6.739 ( -8.188 -0.689 -1.167) 8.300 ======================= Grid point 99 (33/75) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 3.131 7.927 0.463) 8.535 1.063 ( 6.380 -2.196 6.716) 9.520 1.155 ( 4.791 -0.620 2.557) 5.465 1.359 ( 3.931 1.650 -1.152) 4.416 1.429 ( 1.880 -8.970 1.211) 9.245 1.501 ( 1.326 0.050 -0.279) 1.356 1.531 ( 0.839 -0.631 0.181) 1.065 1.578 ( -0.612 1.847 -2.171) 2.915 1.711 ( -2.474 3.066 3.838) 5.500 1.819 ( -5.321 -0.875 1.177) 5.520 1.861 ( 9.907 0.931 2.386) 10.233 1.958 ( -0.795 -2.081 0.524) 2.288 2.023 ( 0.082 1.802 -2.568) 3.138 2.066 ( 7.378 -5.445 -0.688) 9.195 2.163 ( -2.747 -1.586 -5.546) 6.389 2.204 ( -2.786 -0.074 -1.178) 3.025 2.229 ( 6.633 -4.901 -4.427) 9.360 2.347 ( -3.071 -2.316 -0.485) 3.877 2.525 ( 5.702 0.507 6.157) 8.408 2.740 ( 0.152 2.645 -2.252) 3.477 2.840 ( -0.344 1.604 -2.447) 2.946 2.878 ( -3.245 1.958 -0.132) 3.792 3.300 ( 5.992 -0.834 4.073) 7.293 3.389 ( -2.244 -0.535 -0.234) 2.319 3.489 ( -5.624 1.178 1.212) 5.873 3.650 ( -0.171 0.122 -4.129) 4.134 3.817 ( 4.304 1.264 0.958) 4.587 3.850 ( -0.232 -0.449 1.681) 1.755 3.875 ( -2.911 0.963 0.017) 3.066 3.890 ( -4.023 -0.058 -0.499) 4.054 5.024 ( 0.986 1.836 0.103) 2.087 5.087 ( 0.459 0.105 0.313) 0.566 5.102 ( -0.140 0.030 -0.001) 0.144 5.147 ( 1.298 -3.174 0.156) 3.433 5.835 ( 5.024 0.607 0.301) 5.070 5.919 ( 1.663 -1.543 -0.792) 2.403 6.146 ( 2.472 -0.251 1.172) 2.747 6.201 ( -1.726 0.247 -0.908) 1.965 6.373 ( -2.023 2.599 1.091) 3.470 6.466 ( -1.923 -1.139 0.975) 2.439 6.598 ( -3.658 1.062 -0.752) 3.883 6.692 ( 1.440 -0.212 -1.861) 2.362 ======================= Grid point 100 (34/75) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 4.481 6.606 0.474) 7.997 1.159 ( 3.728 -0.190 5.660) 6.780 1.214 ( 1.992 3.947 2.648) 5.154 1.357 ( -1.371 1.620 -1.673) 2.702 1.455 ( -4.378 -1.297 -1.199) 4.721 1.504 ( -2.501 -1.978 -2.520) 4.064 1.548 ( 0.521 0.585 2.231) 2.364 1.599 ( 3.298 -3.649 2.473) 5.505 1.639 ( -2.554 2.438 2.759) 4.481 1.777 ( -1.888 -2.429 1.149) 3.284 1.867 ( -9.282 0.873 1.354) 9.421 1.932 ( -4.313 -2.239 -1.083) 4.979 1.999 ( 4.151 1.257 -0.509) 4.367 2.149 ( 3.189 0.167 -7.473) 8.127 2.232 ( 5.051 0.762 -2.210) 5.566 2.267 ( 5.418 -6.526 0.673) 8.509 2.341 ( 3.564 1.240 -0.338) 3.789 2.388 ( 4.474 -0.099 -2.104) 4.945 2.612 ( -1.583 3.563 5.521) 6.759 2.664 ( 2.982 3.169 -1.485) 4.598 2.803 ( -0.058 2.040 0.804) 2.194 2.862 ( 1.849 1.089 -3.215) 3.866 3.352 ( -5.219 -0.365 1.291) 5.389 3.370 ( -4.699 -0.230 1.037) 4.818 3.424 ( 5.896 -1.791 2.139) 6.523 3.650 ( 0.361 0.202 -4.491) 4.510 3.783 ( -5.818 -0.280 0.195) 5.828 3.819 ( -1.988 -1.274 0.300) 2.380 3.876 ( 3.836 0.965 0.916) 4.061 3.908 ( 2.943 0.670 0.399) 3.044 5.025 ( 0.979 1.715 0.069) 1.976 5.089 ( -0.241 0.211 0.126) 0.345 5.100 ( -0.017 -0.057 0.142) 0.154 5.186 ( 0.263 -1.565 0.242) 1.605 5.839 ( -4.389 0.932 -0.101) 4.488 5.934 ( -1.443 -1.212 -0.165) 1.892 6.165 ( -1.959 0.608 0.547) 2.123 6.192 ( 2.640 -0.100 -0.472) 2.683 6.303 ( -2.514 -0.811 0.871) 2.781 6.396 ( -7.232 -2.833 -0.480) 7.782 6.637 ( 7.224 1.857 0.838) 7.506 6.732 ( 3.781 1.698 -1.538) 4.421 ======================= Grid point 102 (35/75) ======================= q-point: (-0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 4.050 6.801 2.001) 8.165 1.099 ( -6.974 7.425 6.030) 11.837 1.189 ( 0.846 3.366 0.730) 3.547 1.279 ( -4.852 3.070 -4.427) 7.250 1.438 ( -0.336 -3.893 -0.398) 3.927 1.496 ( 0.719 -1.220 -1.551) 2.100 1.532 ( -3.983 2.524 2.087) 5.157 1.584 ( 1.000 0.837 3.628) 3.855 1.637 ( -5.449 -0.327 3.467) 6.467 1.705 ( -4.367 0.153 1.655) 4.672 1.795 ( -1.246 -3.801 -0.013) 4.000 1.900 ( -1.613 -0.064 0.704) 1.761 2.026 ( 1.692 2.033 -3.821) 4.647 2.191 ( -0.172 0.089 -2.782) 2.789 2.255 ( 1.193 2.729 -5.150) 5.949 2.331 ( -2.822 6.695 -0.917) 7.323 2.413 ( 5.775 4.796 1.072) 7.583 2.478 ( 8.306 0.789 -1.127) 8.420 2.490 ( 1.055 -0.445 1.460) 1.855 2.713 ( 1.296 0.588 0.798) 1.631 2.859 ( 4.255 -0.136 -1.518) 4.520 2.883 ( 2.604 0.147 -0.640) 2.686 3.208 ( -7.670 1.140 2.016) 8.012 3.372 ( -0.023 -3.759 1.059) 3.905 3.517 ( 3.468 -1.138 -0.482) 3.681 3.653 ( -1.425 -0.114 -1.936) 2.407 3.690 ( -4.860 -1.760 -0.144) 5.171 3.820 ( -0.913 -1.856 2.082) 2.935 3.938 ( 5.066 0.641 0.189) 5.110 3.958 ( 3.670 0.501 -0.402) 3.726 5.022 ( 0.580 1.369 0.051) 1.487 5.078 ( -0.734 0.164 0.387) 0.846 5.100 ( -0.069 -0.034 -0.221) 0.233 5.183 ( -1.250 0.243 0.276) 1.303 5.696 ( -10.610 0.497 0.417) 10.630 5.878 ( -7.030 -1.238 -1.278) 7.252 6.127 ( -1.754 0.641 2.395) 3.037 6.233 ( 1.958 0.275 -1.521) 2.495 6.271 ( -3.356 -1.199 0.841) 3.662 6.368 ( 0.601 -3.358 -0.959) 3.543 6.745 ( 7.278 1.776 0.621) 7.518 6.789 ( 5.334 1.718 -0.967) 5.687 ======================= Grid point 103 (36/75) ======================= q-point: (-0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -7.719 9.423 5.168) 13.232 0.900 ( -6.326 8.002 7.808) 12.846 1.133 ( -1.694 5.864 -5.934) 8.513 1.196 ( -1.257 3.260 -4.037) 5.339 1.392 ( -7.337 5.488 2.112) 9.403 1.422 ( -6.331 5.127 5.326) 9.733 1.497 ( -5.820 1.138 0.619) 5.962 1.552 ( 4.095 -0.608 2.305) 4.738 1.621 ( -4.165 0.722 1.016) 4.347 1.645 ( 3.608 0.977 0.612) 3.788 1.817 ( -0.311 -4.138 -1.082) 4.289 1.871 ( -0.344 2.111 -0.036) 2.139 2.040 ( 1.252 0.330 -1.598) 2.056 2.110 ( -2.822 8.599 0.190) 9.053 2.173 ( -3.633 8.480 -1.979) 9.435 2.270 ( 0.250 -2.193 -7.239) 7.568 2.414 ( 2.628 3.808 1.431) 4.843 2.603 ( 6.823 -1.359 -1.373) 7.091 2.660 ( 8.600 -2.381 0.183) 8.926 2.704 ( 1.331 1.853 -1.327) 2.639 2.881 ( 1.485 2.095 0.460) 2.609 2.945 ( 1.610 -1.422 -0.641) 2.242 3.116 ( -3.248 -2.143 -0.903) 3.994 3.425 ( 1.139 -2.943 1.929) 3.699 3.539 ( -5.246 -2.604 2.926) 6.547 3.591 ( 0.598 0.833 -1.592) 1.894 3.714 ( 2.461 -3.015 -1.262) 4.091 3.804 ( -2.073 -0.221 2.436) 3.206 4.009 ( 3.263 0.183 -0.175) 3.273 4.031 ( 5.000 -0.176 -0.242) 5.009 5.027 ( 1.103 0.207 0.061) 1.124 5.064 ( -0.789 0.005 0.599) 0.991 5.098 ( -0.217 -0.016 -0.551) 0.593 5.151 ( -1.577 0.857 0.247) 1.812 5.505 ( -11.622 -0.129 0.604) 11.639 5.725 ( -12.845 -1.710 -2.770) 13.251 6.094 ( -1.796 0.188 4.021) 4.408 6.209 ( -1.514 2.491 0.205) 2.922 6.283 ( 2.541 -0.101 -2.484) 3.555 6.414 ( 1.090 -1.512 0.033) 1.864 6.840 ( 6.101 1.172 0.131) 6.213 6.875 ( 5.656 0.408 -0.527) 5.695 ======================= Grid point 104 (37/75) ======================= q-point: (-0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -4.789 12.104 7.503) 15.025 0.701 ( -6.588 8.561 12.435) 16.472 1.032 ( -5.557 10.973 -0.998) 12.340 1.086 ( -7.476 11.381 -1.251) 13.674 1.140 ( -5.325 7.034 -5.874) 10.599 1.282 ( -2.953 4.326 4.322) 6.791 1.384 ( -5.154 2.378 0.724) 5.722 1.533 ( -0.660 4.016 -2.797) 4.938 1.607 ( 1.697 0.852 4.493) 4.878 1.740 ( 4.017 -1.432 1.318) 4.464 1.848 ( 0.606 4.271 -3.121) 5.325 1.863 ( 0.057 -4.732 -1.991) 5.134 1.966 ( -1.791 9.370 0.603) 9.559 2.044 ( -1.779 0.143 -1.204) 2.153 2.084 ( 0.191 3.445 -0.128) 3.453 2.302 ( 0.725 -1.817 -2.214) 2.955 2.425 ( 2.040 1.964 -3.340) 4.379 2.603 ( -2.711 2.043 -3.057) 4.569 2.773 ( 4.569 -3.733 0.681) 5.939 2.837 ( 4.455 -1.704 -0.105) 4.771 2.900 ( 5.690 1.244 -0.222) 5.829 2.979 ( 2.293 -0.508 -0.391) 2.381 3.124 ( 0.009 -3.043 -3.604) 4.717 3.365 ( -8.723 -0.843 -0.507) 8.778 3.544 ( 1.239 -3.905 7.001) 8.112 3.612 ( 1.814 1.214 1.955) 2.930 3.761 ( -1.841 -0.240 2.534) 3.142 3.819 ( 5.584 -2.809 -3.108) 6.981 4.051 ( 1.729 0.080 0.604) 1.833 4.099 ( 2.911 0.065 -0.715) 2.998 5.051 ( 0.157 -0.384 0.487) 0.639 5.058 ( 1.134 -0.520 0.430) 1.319 5.094 ( -0.187 -0.049 -0.750) 0.774 5.122 ( -1.140 0.371 0.040) 1.199 5.332 ( -8.163 0.260 0.321) 8.173 5.492 ( -16.111 -0.979 -3.632) 16.545 6.063 ( -1.703 0.010 4.022) 4.368 6.155 ( -0.676 5.122 -0.454) 5.186 6.335 ( 3.584 0.024 -1.311) 3.816 6.428 ( 0.077 0.304 0.056) 0.319 6.919 ( 3.879 0.497 0.238) 3.918 6.953 ( 3.386 -0.445 -0.647) 3.476 ======================= Grid point 105 (38/75) ======================= q-point: (-0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -0.000 13.463 10.229) 16.908 0.543 ( -0.000 12.229 12.522) 17.503 0.733 ( -0.000 15.466 18.072) 23.786 0.986 ( -0.000 9.193 -8.731) 12.678 1.015 ( -0.000 6.090 -10.421) 12.070 1.224 ( -0.000 3.228 3.534) 4.786 1.335 ( 0.000 -1.010 -0.835) 1.310 1.495 ( -0.000 3.624 -6.815) 7.719 1.603 ( -0.000 1.774 7.653) 7.856 1.770 ( -0.000 5.093 -0.694) 5.140 1.794 ( -0.000 0.795 0.474) 0.926 1.897 ( -0.000 5.261 0.248) 5.267 1.909 ( 0.000 -3.842 -3.494) 5.193 2.001 ( -0.000 3.035 -3.835) 4.891 2.089 ( 0.000 -1.657 3.738) 4.089 2.318 ( 0.000 -0.361 1.580) 1.621 2.440 ( 0.000 -0.018 -8.426) 8.426 2.546 ( -0.000 3.135 -2.728) 4.156 2.858 ( 0.000 -0.535 1.912) 1.985 2.865 ( 0.000 -5.729 2.301) 6.174 2.983 ( 0.000 -2.949 -3.627) 4.675 3.022 ( -0.000 1.107 -1.922) 2.218 3.142 ( -0.000 2.308 1.350) 2.674 3.275 ( 0.000 -3.758 -4.062) 5.534 3.586 ( 0.000 -1.866 7.728) 7.950 3.613 ( -0.000 1.427 5.229) 5.421 3.752 ( 0.000 -1.567 0.411) 1.620 3.929 ( 0.000 -3.260 -5.172) 6.113 4.063 ( -0.000 0.113 1.176) 1.181 4.124 ( 0.000 -0.024 -1.063) 1.063 5.051 ( 0.000 -0.274 0.754) 0.802 5.083 ( 0.000 -0.289 0.581) 0.649 5.093 ( 0.000 -0.128 -0.808) 0.818 5.111 ( 0.000 -0.389 -0.437) 0.585 5.270 ( -0.000 1.573 -0.033) 1.574 5.280 ( -0.000 1.804 -1.083) 2.105 6.045 ( -0.000 0.255 2.591) 2.604 6.095 ( -0.000 5.157 -0.474) 5.179 6.378 ( -0.000 0.191 0.657) 0.684 6.421 ( -0.000 0.116 -1.317) 1.322 6.949 ( -0.000 0.207 0.554) 0.592 6.988 ( 0.000 -0.522 -0.784) 0.942 ======================= Grid point 108 (39/75) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 7.185 -0.000 7.004) 10.034 1.112 ( 7.574 -0.000 0.736) 7.610 1.187 ( 8.808 -0.000 2.870) 9.264 1.226 ( -1.672 0.000 -0.297) 1.698 1.403 ( 0.831 -0.000 1.000) 1.300 1.492 ( 3.116 -0.000 -2.259) 3.848 1.524 ( 1.469 -0.000 0.949) 1.749 1.599 ( -0.729 0.000 -2.043) 2.169 1.780 ( -1.290 0.000 4.042) 4.243 1.803 ( -8.062 0.000 0.460) 8.075 1.872 ( 10.049 -0.000 2.118) 10.270 1.886 ( -0.042 0.000 -0.157) 0.163 2.014 ( 6.702 -0.000 1.868) 6.957 2.054 ( -1.249 0.000 -0.919) 1.550 2.151 ( -6.014 0.000 -6.876) 9.134 2.164 ( 12.619 -0.000 -3.932) 13.217 2.222 ( -0.657 0.000 -2.183) 2.280 2.314 ( -3.324 0.000 -2.002) 3.880 2.532 ( 5.577 -0.000 6.945) 8.907 2.762 ( 3.350 -0.000 -3.750) 5.028 2.866 ( -0.681 0.000 -0.572) 0.890 2.895 ( -3.056 0.000 -1.225) 3.293 3.293 ( 4.865 -0.000 4.242) 6.454 3.382 ( -2.885 0.000 -0.354) 2.907 3.501 ( -5.936 0.000 1.804) 6.204 3.652 ( 0.302 -0.000 -4.277) 4.288 3.836 ( 1.957 -0.000 0.907) 2.157 3.841 ( 3.038 -0.000 2.057) 3.669 3.883 ( -2.667 0.000 -0.089) 2.668 3.891 ( -5.805 0.000 -0.745) 5.853 5.068 ( 1.702 -0.000 0.484) 1.770 5.086 ( 0.612 -0.000 -0.029) 0.613 5.092 ( 1.000 -0.000 0.175) 1.016 5.102 ( -0.153 0.000 -0.053) 0.162 5.844 ( 5.188 -0.000 0.755) 5.243 5.899 ( 1.749 -0.000 -1.303) 2.181 6.144 ( 2.588 -0.000 1.300) 2.896 6.203 ( -1.524 0.000 -0.990) 1.818 6.417 ( 1.622 -0.000 1.568) 2.256 6.434 ( -8.984 0.000 0.675) 9.009 6.613 ( -3.489 0.000 -0.097) 3.490 6.692 ( 3.724 -0.000 -2.791) 4.654 ======================= Grid point 109 (40/75) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 2.281 6.277 1.321) 6.808 1.169 ( 6.663 2.789 5.008) 8.789 1.253 ( 5.859 -0.351 0.544) 5.895 1.372 ( 3.121 -6.847 -0.318) 7.531 1.390 ( -1.521 0.177 -0.601) 1.645 1.473 ( -4.631 2.260 -1.540) 5.378 1.543 ( 0.151 -1.782 3.855) 4.250 1.582 ( -0.427 0.681 0.934) 1.232 1.686 ( -4.995 0.426 -0.697) 5.061 1.752 ( -0.192 1.435 2.535) 2.919 1.880 ( -8.617 -0.126 -0.921) 8.667 1.895 ( -3.690 -0.920 2.010) 4.302 2.021 ( 5.599 0.686 -1.632) 5.872 2.109 ( 3.817 -4.458 0.945) 5.944 2.175 ( 4.485 -0.656 -4.572) 6.438 2.244 ( 3.728 0.364 -5.205) 6.413 2.327 ( 3.316 -1.918 0.097) 3.832 2.388 ( 10.284 0.513 -2.813) 10.674 2.635 ( 6.019 0.349 6.999) 9.238 2.764 ( -0.980 4.178 -0.391) 4.309 2.846 ( -1.349 1.270 -0.766) 2.005 2.881 ( 2.744 0.601 -3.351) 4.373 3.323 ( -4.306 -1.079 0.644) 4.485 3.370 ( -3.058 -0.752 -0.901) 3.276 3.406 ( 1.364 0.098 5.441) 5.610 3.654 ( -0.043 0.191 -4.591) 4.596 3.784 ( -5.997 0.346 0.053) 6.007 3.798 ( -4.118 -0.866 0.050) 4.208 3.894 ( 3.846 0.683 1.156) 4.074 3.917 ( 3.647 0.179 0.212) 3.657 5.072 ( 1.403 2.910 0.080) 3.231 5.093 ( -0.113 0.200 0.077) 0.242 5.099 ( 0.003 -0.011 0.207) 0.207 5.137 ( 1.074 -3.177 0.227) 3.361 5.864 ( -3.539 1.664 -0.124) 3.913 5.901 ( -1.992 -1.963 -0.131) 2.799 6.174 ( -1.816 0.286 0.380) 1.878 6.191 ( 2.943 -0.004 -0.295) 2.958 6.295 ( -5.535 -0.052 1.027) 5.630 6.355 ( -6.552 -1.233 -0.779) 6.712 6.662 ( 7.011 0.701 1.419) 7.187 6.760 ( 4.461 0.928 -2.007) 4.979 ======================= Grid point 110 (41/75) ======================= q-point: (-0.56 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 5.205 5.568 1.581) 7.784 1.239 ( -2.791 6.008 5.154) 8.393 1.255 ( 1.576 3.571 -0.218) 3.910 1.347 ( -1.203 2.748 -3.744) 4.798 1.373 ( -2.308 -1.469 -1.066) 2.936 1.451 ( 1.516 -2.316 -1.284) 3.052 1.561 ( -1.088 0.824 2.356) 2.723 1.579 ( 0.067 -1.959 3.776) 4.254 1.635 ( -2.553 -1.760 1.752) 3.562 1.693 ( -7.132 -1.651 0.827) 7.367 1.769 ( 1.016 3.128 4.270) 5.390 1.881 ( -1.143 -1.434 0.185) 1.843 2.072 ( 2.463 1.973 -5.731) 6.542 2.171 ( 1.041 -0.414 -4.868) 4.995 2.281 ( 3.118 -2.219 1.416) 4.081 2.335 ( 6.024 -2.479 -0.894) 6.576 2.426 ( 6.128 -1.274 -2.700) 6.816 2.497 ( 4.886 1.786 -2.745) 5.881 2.616 ( -2.986 7.477 2.799) 8.524 2.741 ( 1.318 2.283 1.838) 3.214 2.855 ( 4.285 0.999 0.393) 4.418 2.917 ( 2.507 1.770 -2.286) 3.827 3.235 ( -7.879 1.054 0.849) 7.994 3.289 ( -3.139 -4.150 1.085) 5.315 3.488 ( 2.917 -1.796 1.581) 3.773 3.641 ( -2.038 -1.173 -3.330) 4.076 3.682 ( -4.908 1.241 0.090) 5.063 3.774 ( -0.902 -2.655 1.092) 3.010 3.957 ( 4.784 1.054 0.381) 4.914 3.973 ( 3.707 0.810 -0.117) 3.796 5.060 ( 0.229 2.413 0.073) 2.425 5.082 ( -0.723 0.271 0.337) 0.842 5.100 ( 0.046 0.040 -0.184) 0.194 5.165 ( -0.944 -1.967 0.274) 2.198 5.718 ( -10.727 1.645 0.388) 10.859 5.837 ( -8.760 -2.675 -0.905) 9.204 6.139 ( -1.875 0.544 2.164) 2.914 6.236 ( 2.247 0.049 -1.144) 2.521 6.259 ( -0.278 -0.150 0.086) 0.327 6.314 ( 0.786 -2.204 -0.578) 2.411 6.776 ( 7.205 1.283 0.691) 7.351 6.820 ( 4.290 1.389 -0.942) 4.606 ======================= Grid point 111 (42/75) ======================= q-point: (-0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -7.333 8.578 4.630) 12.198 1.079 ( -2.578 9.174 2.802) 9.932 1.233 ( 0.189 3.858 -2.795) 4.768 1.295 ( 1.755 6.713 -3.741) 7.883 1.438 ( 0.625 -2.748 1.850) 3.371 1.452 ( -0.771 0.642 0.795) 1.280 1.528 ( -5.410 2.399 4.352) 7.346 1.550 ( 1.601 -0.457 0.670) 1.795 1.610 ( 0.630 -0.503 0.965) 1.257 1.690 ( 1.665 -0.212 1.030) 1.969 1.751 ( -1.121 0.600 1.899) 2.286 1.884 ( -0.254 -1.168 1.501) 1.919 2.075 ( 0.802 3.269 -4.465) 5.592 2.183 ( 0.173 -0.865 -3.220) 3.339 2.286 ( -0.602 5.169 -4.725) 7.029 2.359 ( -1.333 6.487 -0.350) 6.631 2.502 ( -0.098 3.807 1.273) 4.015 2.559 ( 5.702 -0.415 0.100) 5.718 2.595 ( 5.628 -3.416 -1.717) 6.804 2.737 ( 1.464 1.298 -0.551) 2.033 2.919 ( 2.372 -0.738 -0.840) 2.622 2.932 ( 2.312 2.426 0.039) 3.352 3.103 ( -5.860 0.720 -0.403) 5.918 3.325 ( 0.574 -6.819 2.903) 7.433 3.488 ( -6.544 -2.620 1.643) 7.238 3.623 ( 1.175 -0.320 -0.886) 1.506 3.645 ( 0.118 -1.469 -2.558) 2.952 3.786 ( -1.018 -1.579 2.342) 3.003 4.023 ( 3.532 1.066 -0.023) 3.689 4.035 ( 5.098 0.648 -0.230) 5.144 5.040 ( -0.130 1.134 0.065) 1.143 5.067 ( -0.805 0.259 0.555) 1.012 5.099 ( -0.137 0.099 -0.548) 0.573 5.149 ( -2.382 -1.055 0.251) 2.617 5.515 ( -11.214 1.130 0.438) 11.280 5.675 ( -13.390 -3.062 -1.387) 13.805 6.102 ( -1.858 0.581 3.871) 4.333 6.256 ( 1.847 2.174 -0.266) 2.865 6.288 ( 3.148 0.386 -2.600) 4.101 6.380 ( 3.087 -2.034 0.271) 3.706 6.865 ( 5.020 1.321 -0.120) 5.192 6.885 ( 4.726 0.637 -0.153) 4.771 ======================= Grid point 112 (43/75) ======================= q-point: (-0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -4.229 9.684 9.220) 14.024 0.913 ( -3.347 11.562 4.541) 12.865 1.201 ( 1.386 6.209 -6.314) 8.963 1.241 ( -0.154 7.136 -4.824) 8.615 1.335 ( -5.816 9.260 3.162) 11.383 1.391 ( -3.840 5.815 3.721) 7.900 1.442 ( -3.290 2.962 0.416) 4.446 1.590 ( -0.910 1.827 -2.822) 3.482 1.641 ( 5.043 1.132 4.901) 7.122 1.718 ( 2.695 0.474 2.813) 3.924 1.757 ( -0.725 -5.458 0.894) 5.578 1.904 ( 2.673 0.660 -0.692) 2.839 2.034 ( -2.719 1.368 -1.932) 3.605 2.157 ( -0.953 7.377 -0.463) 7.453 2.214 ( -0.763 7.575 -2.852) 8.130 2.279 ( 0.667 2.690 -8.634) 9.068 2.479 ( 1.212 3.266 2.099) 4.067 2.601 ( -2.454 -2.064 0.551) 3.254 2.691 ( 1.881 -4.588 0.800) 5.023 2.814 ( 5.546 -0.770 -3.827) 6.782 2.934 ( 1.710 1.857 -1.321) 2.849 2.974 ( 3.087 -0.305 0.104) 3.104 3.058 ( 0.319 -2.760 -3.138) 4.191 3.338 ( -9.066 -1.916 0.822) 9.303 3.438 ( 0.388 -6.764 6.741) 9.557 3.651 ( 3.095 2.508 0.157) 3.987 3.716 ( 2.576 -6.662 -2.690) 7.632 3.763 ( -2.362 -0.303 2.012) 3.118 4.062 ( 2.293 1.046 0.536) 2.577 4.103 ( 3.233 0.445 -0.660) 3.329 5.043 ( 0.867 -0.401 0.117) 0.963 5.053 ( -0.378 0.082 0.706) 0.805 5.095 ( -0.212 0.074 -0.788) 0.819 5.117 ( -2.350 -0.879 0.106) 2.511 5.347 ( -6.788 1.150 0.238) 6.889 5.468 ( -13.350 -1.431 -1.286) 13.488 6.070 ( -1.224 0.592 4.695) 4.888 6.250 ( 1.040 4.316 -2.155) 4.935 6.345 ( 4.162 0.794 -1.151) 4.390 6.427 ( 0.753 -0.459 0.663) 1.103 6.929 ( 3.485 0.250 -0.288) 3.506 6.947 ( 2.686 0.120 -0.204) 2.696 ======================= Grid point 113 (44/75) ======================= q-point: (-0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -0.000 9.486 13.266) 16.308 0.771 ( -0.000 13.220 6.103) 14.561 1.104 ( -0.000 18.599 6.379) 19.663 1.155 ( -0.000 7.821 -8.817) 11.786 1.165 ( -0.000 8.174 -6.912) 10.705 1.309 ( -0.000 5.377 4.059) 6.737 1.363 ( -0.000 3.864 0.381) 3.883 1.558 ( -0.000 2.899 -4.927) 5.717 1.654 ( -0.000 3.498 7.415) 8.199 1.759 ( 0.000 -1.936 1.541) 2.474 1.810 ( 0.000 -6.056 -0.050) 6.056 1.914 ( -0.000 6.108 -3.796) 7.192 2.002 ( 0.000 -2.928 1.193) 3.162 2.050 ( -0.000 10.477 -1.068) 10.532 2.134 ( -0.000 6.635 -2.317) 7.028 2.295 ( 0.000 -1.607 -5.679) 5.902 2.462 ( -0.000 2.463 -1.236) 2.756 2.584 ( 0.000 -0.082 -0.128) 0.152 2.754 ( 0.000 -5.499 2.602) 6.083 2.854 ( -0.000 0.288 -1.373) 1.403 2.952 ( 0.000 -0.240 -5.771) 5.776 3.013 ( 0.000 -2.110 -3.521) 4.105 3.177 ( -0.000 1.533 0.302) 1.562 3.186 ( 0.000 -4.929 0.243) 4.935 3.511 ( 0.000 -5.799 7.613) 9.570 3.661 ( -0.000 3.155 2.998) 4.352 3.730 ( 0.000 -0.799 1.690) 1.869 3.824 ( 0.000 -7.317 -4.596) 8.641 4.073 ( -0.000 0.890 0.978) 1.322 4.127 ( -0.000 0.385 -0.952) 1.027 5.047 ( 0.000 -0.082 0.741) 0.746 5.072 ( 0.000 -0.813 0.567) 0.992 5.090 ( 0.000 -0.328 -0.848) 0.909 5.099 ( 0.000 -0.685 -0.413) 0.800 5.302 ( -0.000 1.606 -0.095) 1.609 5.305 ( -0.000 0.950 -0.473) 1.062 6.053 ( -0.000 0.597 4.497) 4.536 6.208 ( -0.000 5.796 -2.125) 6.173 6.387 ( -0.000 0.876 0.634) 1.082 6.422 ( 0.000 -0.059 -0.795) 0.798 6.958 ( -0.000 0.723 -0.044) 0.724 6.973 ( 0.000 -0.999 -0.478) 1.108 ======================= Grid point 118 (45/75) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 2.681 -0.000 1.373) 3.012 1.291 ( 6.084 -0.000 6.324) 8.775 1.300 ( -2.050 0.000 -4.269) 4.736 1.341 ( -2.141 0.000 -1.359) 2.536 1.401 ( 1.341 -0.000 -3.546) 3.791 1.466 ( 2.044 -0.000 -0.427) 2.089 1.504 ( -2.700 0.000 5.704) 6.310 1.575 ( -0.568 0.000 2.657) 2.717 1.616 ( -2.398 0.000 0.996) 2.597 1.666 ( -6.655 0.000 0.329) 6.663 1.829 ( 0.032 -0.000 6.593) 6.593 1.863 ( -1.086 0.000 0.016) 1.086 2.091 ( 2.693 -0.000 -7.782) 8.235 2.156 ( 4.108 -0.000 -3.238) 5.231 2.261 ( 6.010 -0.000 1.840) 6.285 2.298 ( 2.635 -0.000 -3.068) 4.044 2.412 ( 6.948 -0.000 -1.298) 7.068 2.509 ( 4.171 -0.000 -3.315) 5.328 2.691 ( -0.383 0.000 4.305) 4.322 2.779 ( 0.016 -0.000 1.033) 1.033 2.872 ( 3.839 -0.000 0.152) 3.842 2.935 ( 2.829 -0.000 -2.540) 3.802 3.231 ( -5.393 0.000 0.747) 5.444 3.254 ( -7.433 0.000 0.761) 7.472 3.466 ( 2.072 -0.000 2.402) 3.172 3.627 ( -4.007 0.000 -3.206) 5.131 3.713 ( -1.818 0.000 0.668) 1.937 3.731 ( -2.343 0.000 -0.165) 2.349 3.969 ( 4.754 -0.000 0.443) 4.775 3.982 ( 3.845 -0.000 -0.070) 3.846 5.084 ( -0.715 0.000 0.259) 0.761 5.097 ( -0.012 0.000 -0.283) 0.283 5.114 ( -0.569 0.000 0.376) 0.682 5.119 ( -0.027 0.000 0.148) 0.150 5.745 ( -10.818 0.000 0.797) 10.847 5.799 ( -9.282 0.000 -1.220) 9.361 6.145 ( -1.873 0.000 2.102) 2.815 6.236 ( 2.294 -0.000 -0.886) 2.460 6.260 ( 1.765 -0.000 -0.038) 1.765 6.290 ( -0.210 0.000 -0.727) 0.757 6.789 ( 7.226 -0.000 0.726) 7.262 6.835 ( 3.838 -0.000 -0.963) 3.957 ======================= Grid point 119 (46/75) ======================= q-point: (-0.56 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -5.960 4.393 -0.737) 7.440 1.215 ( 2.466 3.370 0.103) 4.178 1.297 ( -2.376 4.221 -0.698) 4.894 1.387 ( 0.850 0.202 0.467) 0.990 1.398 ( 4.308 0.221 3.896) 5.813 1.461 ( 1.193 0.491 -0.681) 1.459 1.477 ( -4.750 -4.381 5.060) 8.207 1.574 ( 0.842 1.495 0.115) 1.720 1.597 ( 0.023 -0.630 0.222) 0.668 1.666 ( 3.002 -0.854 -1.352) 3.401 1.817 ( 0.232 3.233 5.109) 6.050 1.849 ( -0.892 -1.629 2.431) 3.059 2.126 ( 2.230 1.098 -6.609) 7.061 2.189 ( -0.258 1.437 -6.138) 6.309 2.334 ( 4.149 0.502 2.222) 4.733 2.380 ( 3.521 -2.131 1.012) 4.239 2.523 ( 5.583 -0.178 -5.603) 7.912 2.546 ( 0.628 -0.523 -3.149) 3.253 2.641 ( -1.911 3.601 2.572) 4.820 2.777 ( 1.132 2.741 -0.360) 2.987 2.921 ( 1.725 0.564 1.342) 2.257 2.968 ( 1.871 1.146 -0.490) 2.248 3.127 ( -5.835 1.556 0.543) 6.063 3.193 ( -2.304 -5.859 2.147) 6.652 3.444 ( -5.482 -1.507 1.390) 5.853 3.560 ( -3.762 -2.337 -2.702) 5.188 3.689 ( 1.200 2.754 0.127) 3.007 3.747 ( 0.802 -2.279 1.023) 2.624 4.041 ( 3.601 0.623 0.126) 3.657 4.049 ( 4.904 0.498 -0.143) 4.931 5.068 ( -1.231 1.188 0.161) 1.718 5.073 ( -1.103 0.749 0.451) 1.408 5.101 ( -0.192 0.063 -0.490) 0.531 5.117 ( -2.233 -1.984 0.178) 2.993 5.544 ( -11.272 1.539 0.603) 11.392 5.620 ( -12.670 -2.248 -1.095) 12.915 6.112 ( -1.821 0.329 3.932) 4.346 6.290 ( 4.410 0.763 -0.040) 4.476 6.296 ( 2.598 1.115 -2.689) 3.902 6.339 ( 3.781 -1.981 -0.332) 4.281 6.886 ( 3.346 0.689 -0.023) 3.416 6.895 ( 5.036 0.269 -0.127) 5.044 ======================= Grid point 120 (47/75) ======================= q-point: (-0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -2.857 8.458 4.857) 10.163 1.106 ( -4.298 8.627 4.161) 10.498 1.281 ( 2.209 2.453 -5.030) 6.016 1.376 ( -1.196 5.638 -2.577) 6.313 1.433 ( -1.309 -2.085 1.563) 2.916 1.451 ( 1.028 2.628 2.469) 3.749 1.484 ( 0.379 1.361 0.550) 1.516 1.608 ( 0.014 -0.037 -2.135) 2.135 1.613 ( 4.834 -1.787 2.887) 5.907 1.698 ( 0.217 0.166 0.727) 0.777 1.778 ( -0.992 3.229 5.248) 6.241 1.876 ( 2.027 -2.082 2.370) 3.750 2.104 ( -1.764 4.669 -4.806) 6.929 2.183 ( 0.756 -0.896 -4.810) 4.951 2.360 ( 2.314 7.005 -4.257) 8.517 2.405 ( 0.693 3.443 -0.497) 3.547 2.532 ( -0.786 2.320 -1.397) 2.820 2.582 ( -1.855 1.602 1.796) 3.039 2.604 ( 1.222 -3.708 -0.605) 3.951 2.798 ( 3.416 -0.474 -5.024) 6.094 2.931 ( -0.250 -1.054 -0.772) 1.330 2.992 ( 2.799 1.302 2.069) 3.716 3.045 ( -1.244 1.445 -0.340) 1.937 3.256 ( -0.386 -7.849 3.743) 8.704 3.336 ( -7.644 -1.986 2.514) 8.288 3.573 ( -0.355 -7.056 -3.872) 8.057 3.697 ( 2.263 1.960 0.831) 3.107 3.762 ( -0.692 0.021 1.597) 1.740 4.085 ( 2.413 1.073 0.529) 2.693 4.115 ( 3.320 0.619 -0.500) 3.414 5.040 ( -0.445 0.163 0.108) 0.486 5.058 ( -0.509 0.268 0.633) 0.855 5.088 ( -2.351 -1.456 -0.094) 2.767 5.100 ( -0.413 -0.039 -0.567) 0.703 5.373 ( -6.680 1.402 0.259) 6.830 5.440 ( -10.469 -1.413 -0.551) 10.578 6.082 ( -1.124 0.572 5.121) 5.274 6.315 ( 1.600 2.440 -3.588) 4.625 6.360 ( 4.374 0.685 -0.376) 4.444 6.410 ( 1.977 -1.219 0.214) 2.332 6.926 ( 1.921 -0.295 0.405) 1.985 6.959 ( 2.948 0.794 -0.663) 3.124 ======================= Grid point 121 (48/75) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.000 10.589 9.436) 14.183 0.986 ( -0.000 8.831 4.302) 9.823 1.273 ( -0.000 4.834 -6.643) 8.215 1.299 ( -0.000 6.258 -5.767) 8.510 1.389 ( -0.000 7.328 1.936) 7.579 1.414 ( -0.000 6.102 3.413) 6.991 1.451 ( -0.000 4.163 0.829) 4.244 1.600 ( -0.000 1.240 -3.104) 3.343 1.704 ( 0.000 -3.549 3.221) 4.793 1.706 ( 0.000 -3.530 1.467) 3.823 1.729 ( -0.000 3.838 6.598) 7.633 1.934 ( 0.000 -3.590 1.669) 3.959 2.026 ( -0.000 5.823 -4.208) 7.184 2.194 ( -0.000 1.075 -2.039) 2.305 2.303 ( -0.000 10.130 -3.141) 10.606 2.330 ( -0.000 7.480 -10.858) 13.185 2.527 ( -0.000 3.812 2.593) 4.611 2.542 ( 0.000 -3.413 2.425) 4.187 2.656 ( 0.000 -4.640 2.461) 5.253 2.847 ( 0.000 -1.518 -6.605) 6.777 2.952 ( 0.000 -3.415 -3.126) 4.630 2.980 ( -0.000 2.836 -2.667) 3.893 3.102 ( 0.000 -3.542 4.276) 5.553 3.203 ( -0.000 1.164 -1.186) 1.662 3.369 ( 0.000 -8.663 7.453) 11.428 3.658 ( 0.000 -8.999 -3.936) 9.822 3.724 ( 0.000 -0.365 1.829) 1.865 3.724 ( -0.000 3.091 1.141) 3.295 4.095 ( -0.000 1.246 0.818) 1.491 4.138 ( -0.000 0.665 -0.715) 0.977 5.047 ( 0.000 -0.276 0.458) 0.535 5.055 ( 0.000 -0.500 0.701) 0.861 5.071 ( 0.000 -1.380 -0.377) 1.430 5.096 ( -0.000 0.167 -0.810) 0.827 5.320 ( -0.000 0.602 0.069) 0.606 5.328 ( -0.000 0.988 -0.154) 1.000 6.066 ( -0.000 0.704 5.304) 5.350 6.299 ( -0.000 3.571 -3.928) 5.309 6.407 ( -0.000 0.921 0.604) 1.101 6.418 ( 0.000 -0.394 -0.132) 0.415 6.951 ( 0.000 -1.093 0.203) 1.111 6.975 ( -0.000 0.970 -0.683) 1.186 ======================= Grid point 129 (49/75) ======================= q-point: ( 0.44 -0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -2.460 0.000 1.642) 2.958 1.241 ( -6.937 0.000 5.914) 9.116 1.296 ( 4.298 -0.000 -4.476) 6.205 1.338 ( -1.274 0.000 3.056) 3.311 1.449 ( 0.326 -0.000 -0.145) 0.357 1.484 ( 4.502 -0.000 2.059) 4.950 1.485 ( 0.738 -0.000 -1.771) 1.918 1.601 ( 0.741 -0.000 -1.813) 1.958 1.603 ( 1.811 -0.000 1.666) 2.460 1.715 ( 2.114 -0.000 -2.176) 3.034 1.795 ( -2.925 0.000 5.586) 6.306 1.866 ( 2.203 -0.000 5.118) 5.572 2.161 ( 1.261 -0.000 -6.384) 6.507 2.175 ( -1.993 0.000 -5.519) 5.868 2.400 ( 3.389 -0.000 2.598) 4.270 2.441 ( 3.582 -0.000 0.251) 3.590 2.533 ( -0.652 0.000 -3.091) 3.159 2.599 ( 3.255 -0.000 -7.147) 7.854 2.608 ( -3.546 0.000 1.423) 3.821 2.803 ( -0.588 0.000 -5.794) 5.824 2.922 ( -1.000 0.000 2.275) 2.485 3.014 ( 2.821 -0.000 1.777) 3.335 3.096 ( 0.040 -0.000 4.035) 4.035 3.118 ( -1.100 0.000 2.994) 3.189 3.324 ( -7.507 0.000 1.085) 7.585 3.493 ( -2.193 0.000 -4.815) 5.291 3.718 ( 0.523 -0.000 2.447) 2.502 3.762 ( 1.520 -0.000 -0.021) 1.520 4.096 ( 2.393 -0.000 0.530) 2.451 4.122 ( 3.256 -0.000 -0.413) 3.282 5.048 ( -1.811 0.000 0.265) 1.831 5.058 ( -1.015 0.000 0.092) 1.019 5.067 ( -1.407 0.000 0.392) 1.460 5.101 ( -0.092 0.000 -0.689) 0.695 5.392 ( -7.250 0.000 0.474) 7.265 5.420 ( -8.908 0.000 -0.595) 8.928 6.088 ( -1.125 0.000 5.334) 5.451 6.340 ( 1.784 -0.000 -4.030) 4.407 6.374 ( 3.867 -0.000 0.092) 3.868 6.387 ( 3.061 -0.000 -0.384) 3.085 6.923 ( 1.295 -0.000 0.792) 1.518 6.968 ( 2.963 -0.000 -0.865) 3.087 ======================= Grid point 131 (50/75) ======================= q-point: (-0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.000 3.298 3.549) 4.845 1.122 ( -0.000 8.708 6.755) 11.021 1.336 ( -0.000 1.684 -5.077) 5.349 1.361 ( 0.000 -5.648 3.594) 6.695 1.410 ( -0.000 4.656 -4.276) 6.321 1.494 ( -0.000 0.010 -1.013) 1.013 1.522 ( -0.000 2.807 0.215) 2.816 1.607 ( 0.000 -0.065 -1.746) 1.747 1.641 ( 0.000 -2.473 1.869) 3.100 1.712 ( -0.000 2.831 1.783) 3.346 1.768 ( 0.000 -0.446 6.310) 6.325 1.890 ( 0.000 -0.550 3.711) 3.751 2.129 ( -0.000 4.170 -5.007) 6.516 2.181 ( 0.000 -1.155 -5.838) 5.951 2.435 ( -0.000 0.465 0.047) 0.467 2.454 ( -0.000 3.584 -3.083) 4.728 2.530 ( -0.000 4.175 -0.358) 4.190 2.555 ( 0.000 -2.105 1.541) 2.609 2.618 ( -0.000 1.675 -4.303) 4.618 2.804 ( 0.000 -2.287 -8.208) 8.520 2.913 ( 0.000 -0.537 1.394) 1.494 3.030 ( -0.000 1.617 -0.640) 1.739 3.076 ( -0.000 2.057 6.117) 6.453 3.194 ( 0.000 -8.668 7.592) 11.523 3.226 ( -0.000 1.132 -1.703) 2.045 3.503 ( 0.000 -5.529 -5.409) 7.734 3.722 ( -0.000 0.021 2.792) 2.792 3.769 ( -0.000 1.302 0.172) 1.313 4.114 ( -0.000 0.600 0.724) 0.940 4.149 ( -0.000 0.363 -0.517) 0.632 5.034 ( 0.000 -0.493 0.251) 0.553 5.048 ( 0.000 -0.718 -0.240) 0.758 5.057 ( -0.000 0.189 0.738) 0.762 5.100 ( -0.000 0.124 -0.809) 0.818 5.328 ( -0.000 0.223 0.271) 0.351 5.340 ( -0.000 0.300 -0.163) 0.341 6.077 ( -0.000 0.328 5.782) 5.791 6.348 ( -0.000 1.454 -4.419) 4.652 6.410 ( 0.000 -0.255 -0.057) 0.262 6.415 ( 0.000 -0.035 -0.122) 0.127 6.936 ( 0.000 -0.454 0.945) 1.049 6.991 ( -0.000 0.472 -1.068) 1.167 ======================= Grid point 174 (51/75) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 0.000 -12.189) 12.189 0.621 ( 0.000 0.000 12.189) 12.189 0.670 ( 0.000 0.000 -13.447) 13.447 0.670 ( 0.000 0.000 13.447) 13.447 1.121 ( 0.000 0.000 -19.908) 19.908 1.121 ( 0.000 0.000 19.908) 19.908 1.300 ( 0.000 0.000 -5.553) 5.553 1.300 ( 0.000 0.000 5.553) 5.553 1.718 ( 0.000 0.000 -2.929) 2.929 1.718 ( 0.000 0.000 2.929) 2.929 1.825 ( 0.000 0.000 -4.106) 4.106 1.825 ( 0.000 0.000 4.106) 4.106 1.886 ( 0.000 0.000 -3.310) 3.310 1.886 ( 0.000 0.000 3.310) 3.310 2.238 ( 0.000 0.000 -7.684) 7.684 2.238 ( 0.000 0.000 7.684) 7.684 2.415 ( 0.000 0.000 -4.962) 4.962 2.415 ( 0.000 0.000 4.962) 4.962 2.932 ( 0.000 0.000 -3.258) 3.258 2.932 ( 0.000 0.000 3.258) 3.258 3.008 ( 0.000 0.000 -2.696) 2.696 3.008 ( 0.000 0.000 2.696) 2.696 3.187 ( 0.000 0.000 -5.493) 5.493 3.187 ( 0.000 0.000 5.493) 5.493 3.711 ( 0.000 0.000 -4.020) 4.020 3.711 ( 0.000 0.000 4.020) 4.020 3.797 ( 0.000 0.000 -8.931) 8.931 3.797 ( 0.000 0.000 8.931) 8.931 4.095 ( 0.000 0.000 -1.509) 1.509 4.095 ( 0.000 0.000 1.509) 1.509 5.075 ( 0.000 0.000 -1.049) 1.049 5.075 ( 0.000 0.000 1.049) 1.049 5.100 ( 0.000 0.000 -0.747) 0.747 5.100 ( 0.000 0.000 0.747) 0.747 5.252 ( 0.000 0.000 -0.053) 0.053 5.252 ( 0.000 0.000 0.053) 0.053 6.041 ( 0.000 0.000 -0.062) 0.062 6.041 ( 0.000 0.000 0.062) 0.062 6.399 ( 0.000 0.000 -1.124) 1.124 6.399 ( 0.000 0.000 1.124) 1.124 6.970 ( 0.000 0.000 -1.143) 1.143 6.970 ( 0.000 0.000 1.143) 1.143 ======================= Grid point 176 (52/75) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 4.410 -4.029 0.000) 5.973 0.735 ( 10.396 -1.439 -0.000) 10.495 0.764 ( 6.575 -6.789 0.000) 9.452 0.816 ( 11.108 -6.937 -0.000) 13.096 1.190 ( 6.965 -1.272 0.000) 7.080 1.208 ( 9.334 -3.384 0.000) 9.928 1.347 ( 4.155 -1.388 -0.000) 4.381 1.349 ( 4.453 -1.934 0.000) 4.855 1.697 ( -3.103 -0.462 -0.000) 3.137 1.700 ( -2.885 -0.859 0.000) 3.010 1.809 ( -0.351 1.055 0.000) 1.112 1.852 ( 2.005 -2.937 0.000) 3.556 1.877 ( -0.525 0.704 0.000) 0.878 1.922 ( 1.833 -3.228 -0.000) 3.712 2.201 ( -2.996 2.032 -0.000) 3.620 2.215 ( -2.043 0.859 0.000) 2.216 2.419 ( 0.422 -0.148 0.000) 0.447 2.455 ( 2.266 -3.471 0.000) 4.145 2.837 ( -9.487 2.510 0.000) 9.813 2.873 ( -11.599 -0.893 0.000) 11.633 2.934 ( -0.428 2.053 -0.000) 2.097 2.960 ( -0.837 -0.202 0.000) 0.861 3.190 ( 2.929 6.562 0.000) 7.186 3.306 ( 6.045 -4.681 0.000) 7.645 3.680 ( -2.115 2.804 0.000) 3.512 3.732 ( -0.268 -2.028 0.000) 2.046 3.742 ( -3.270 2.086 -0.000) 3.879 3.771 ( -1.235 -0.933 -0.000) 1.548 4.072 ( -2.240 0.772 0.000) 2.370 4.083 ( -1.774 -0.314 -0.000) 1.802 5.076 ( 0.251 0.243 -0.000) 0.349 5.077 ( -0.771 1.004 0.000) 1.266 5.079 ( -0.460 0.206 0.000) 0.504 5.103 ( -0.254 -1.320 0.000) 1.344 5.355 ( 11.428 2.008 0.000) 11.603 5.409 ( 13.709 -3.044 0.000) 14.043 6.084 ( 3.939 -1.312 0.000) 4.152 6.088 ( 3.448 -1.547 0.000) 3.779 6.349 ( -3.362 2.541 0.000) 4.214 6.399 ( -0.996 -2.195 0.000) 2.411 6.932 ( -4.132 0.369 0.000) 4.149 6.938 ( -3.830 -0.226 -0.000) 3.837 ======================= Grid point 178 (53/75) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 5.766 -4.437 0.000) 7.276 0.919 ( 9.635 -1.533 0.000) 9.756 0.985 ( 11.097 -5.113 0.000) 12.218 1.015 ( 6.469 -3.446 -0.000) 7.329 1.332 ( 5.696 -3.875 0.000) 6.889 1.410 ( 4.412 -4.642 0.000) 6.404 1.486 ( 9.403 -2.059 0.000) 9.626 1.520 ( 14.412 -4.223 -0.000) 15.018 1.633 ( -3.915 -0.045 0.000) 3.915 1.638 ( -2.985 0.234 -0.000) 2.994 1.817 ( 2.099 -0.036 0.000) 2.099 1.850 ( -0.685 2.276 -0.000) 2.377 1.963 ( 4.813 -7.640 0.000) 9.029 1.988 ( 1.558 -4.023 -0.000) 4.314 2.109 ( -5.182 2.589 -0.000) 5.793 2.164 ( -3.428 0.232 0.000) 3.436 2.426 ( -0.002 -0.017 0.000) 0.017 2.518 ( -1.722 -3.421 0.000) 3.830 2.668 ( -6.785 -0.625 0.000) 6.814 2.681 ( -11.053 -1.308 0.000) 11.130 2.902 ( -1.713 1.869 0.000) 2.535 2.950 ( -0.859 0.366 0.000) 0.934 3.179 ( 4.162 5.782 0.000) 7.124 3.412 ( 0.820 -4.200 0.000) 4.279 3.605 ( -2.858 2.949 0.000) 4.106 3.693 ( 1.762 4.257 0.000) 4.607 3.702 ( -2.902 -0.350 -0.000) 2.923 3.814 ( 2.443 -1.873 0.000) 3.079 4.014 ( -3.518 0.878 0.000) 3.626 4.036 ( -4.074 0.304 0.000) 4.085 5.037 ( -1.538 1.155 0.000) 1.923 5.079 ( 0.480 0.246 -0.000) 0.539 5.086 ( 0.584 0.006 0.000) 0.584 5.121 ( 0.340 -2.366 0.000) 2.390 5.538 ( 12.284 2.161 0.000) 12.472 5.666 ( 12.224 -2.825 0.000) 12.546 6.145 ( 1.850 -0.507 0.000) 1.918 6.172 ( 3.300 -1.944 0.000) 3.830 6.284 ( 0.804 3.873 0.000) 3.956 6.411 ( 0.074 -1.304 0.000) 1.306 6.836 ( -6.712 -0.024 0.000) 6.712 6.852 ( -6.868 -0.680 -0.000) 6.902 ======================= Grid point 180 (54/75) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.051 -1.376 0.000) 1.377 1.075 ( 6.133 -3.011 0.000) 6.833 1.144 ( 5.921 -3.736 0.000) 7.002 1.191 ( 9.849 -0.415 0.000) 9.857 1.447 ( 3.538 -3.672 0.000) 5.099 1.509 ( 0.627 -1.731 0.000) 1.841 1.522 ( -0.463 1.323 0.000) 1.402 1.559 ( -2.340 -1.670 0.000) 2.875 1.698 ( 10.491 0.995 0.000) 10.538 1.802 ( 9.145 2.051 0.000) 9.373 1.817 ( 0.197 1.370 -0.000) 1.384 1.890 ( 4.308 -3.270 0.000) 5.409 1.990 ( -5.690 2.480 -0.000) 6.207 2.068 ( 0.678 -2.738 0.000) 2.820 2.100 ( -2.144 -5.362 0.000) 5.775 2.148 ( 6.779 -9.281 0.000) 11.493 2.389 ( -12.649 -1.317 0.000) 12.717 2.417 ( -1.623 -1.555 0.000) 2.248 2.556 ( -4.109 0.779 0.000) 4.182 2.685 ( 2.498 -3.042 0.000) 3.936 2.835 ( -4.023 2.233 0.000) 4.601 2.912 ( -2.776 1.572 0.000) 3.190 3.239 ( 7.388 1.769 0.000) 7.597 3.417 ( -2.077 -0.961 0.000) 2.289 3.532 ( -2.510 2.539 0.000) 3.570 3.654 ( -3.055 0.365 0.000) 3.077 3.727 ( 5.461 2.533 0.000) 6.020 3.863 ( 1.698 -0.642 0.000) 1.815 3.944 ( -4.050 0.389 -0.000) 4.068 3.946 ( -5.394 0.885 0.000) 5.466 5.012 ( -0.528 0.342 0.000) 0.629 5.085 ( 0.427 0.178 -0.000) 0.463 5.096 ( 0.502 -0.005 0.000) 0.502 5.158 ( 1.079 -2.544 0.000) 2.763 5.709 ( 9.819 1.046 0.000) 9.874 5.850 ( 6.961 -1.918 0.000) 7.221 6.166 ( 0.503 -0.254 0.000) 0.564 6.188 ( -1.167 -0.614 0.000) 1.318 6.340 ( 8.427 3.589 0.000) 9.159 6.402 ( -1.235 2.220 0.000) 2.541 6.730 ( -8.776 -1.523 0.000) 8.907 6.733 ( -5.637 -1.452 -0.000) 5.821 ======================= Grid point 182 (55/75) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -2.051 0.389 0.000) 2.087 1.167 ( 1.826 -1.805 0.000) 2.568 1.257 ( 2.326 -2.665 0.000) 3.538 1.312 ( 4.083 0.009 0.000) 4.083 1.478 ( 1.603 2.123 0.000) 2.660 1.483 ( 0.748 1.929 -0.000) 2.069 1.566 ( -0.110 -1.095 0.000) 1.100 1.597 ( 1.734 -5.137 0.000) 5.422 1.718 ( -1.993 2.703 0.000) 3.358 1.883 ( 5.371 2.988 -0.000) 6.146 1.892 ( -2.043 1.997 0.000) 2.857 1.940 ( -1.692 -1.482 0.000) 2.250 1.950 ( 11.863 -0.102 -0.000) 11.864 1.995 ( -3.520 -1.023 0.000) 3.666 2.179 ( -13.207 -1.248 0.000) 13.266 2.255 ( 5.011 -6.726 0.000) 8.387 2.325 ( 3.943 -5.198 0.000) 6.524 2.379 ( -4.551 0.515 0.000) 4.580 2.553 ( 4.719 1.009 0.000) 4.826 2.731 ( -5.257 1.708 -0.000) 5.527 2.751 ( 2.684 -1.754 0.000) 3.207 2.831 ( -3.963 2.439 0.000) 4.653 3.365 ( 6.678 -0.585 0.000) 6.704 3.394 ( -0.712 0.241 0.000) 0.752 3.483 ( -1.069 0.904 0.000) 1.401 3.585 ( -4.189 0.614 0.000) 4.233 3.801 ( 5.101 1.122 0.000) 5.223 3.849 ( -1.863 1.503 0.000) 2.394 3.873 ( -4.436 -0.310 0.000) 4.447 3.900 ( -0.155 -0.859 0.000) 0.873 5.008 ( 0.038 -0.077 0.000) 0.086 5.089 ( 0.158 0.058 0.000) 0.168 5.102 ( 0.194 -0.004 0.000) 0.194 5.194 ( 0.670 -1.144 0.000) 1.326 5.829 ( 4.416 0.042 0.000) 4.416 5.936 ( 2.087 -0.697 0.000) 2.200 6.172 ( 0.100 -0.098 0.000) 0.140 6.179 ( -0.298 -0.079 -0.000) 0.309 6.342 ( -1.979 1.978 0.000) 2.798 6.452 ( 8.468 3.213 0.000) 9.057 6.599 ( -8.621 -2.398 0.000) 8.949 6.686 ( -1.725 -1.025 0.000) 2.007 ======================= Grid point 194 (56/75) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 10.196 0.000 -0.964) 10.241 0.850 ( 10.196 0.000 0.964) 10.241 0.958 ( 10.948 0.000 -0.134) 10.949 0.958 ( 10.948 0.000 0.134) 10.949 1.322 ( 6.127 -0.000 -4.170) 7.412 1.322 ( 6.127 -0.000 4.170) 7.412 1.473 ( 12.134 -0.000 -3.487) 12.625 1.473 ( 12.134 -0.000 3.487) 12.625 1.637 ( -3.304 0.000 -3.517) 4.825 1.637 ( -3.304 0.000 3.517) 4.825 1.851 ( 2.756 0.000 -0.554) 2.811 1.851 ( 2.756 0.000 0.554) 2.811 1.912 ( 1.007 0.000 -0.561) 1.153 1.912 ( 1.007 0.000 0.561) 1.153 2.150 ( -4.986 0.000 -7.419) 8.939 2.150 ( -4.986 0.000 7.419) 8.939 2.456 ( 0.783 0.000 -5.624) 5.678 2.456 ( 0.783 0.000 5.624) 5.678 2.662 ( -10.873 0.000 -1.016) 10.920 2.662 ( -10.873 0.000 1.016) 10.920 2.938 ( -1.104 0.000 -2.882) 3.087 2.938 ( -1.104 0.000 2.882) 3.087 3.304 ( 2.028 0.000 -3.704) 4.223 3.304 ( 2.028 0.000 3.704) 4.223 3.666 ( -2.879 0.000 -0.447) 2.914 3.666 ( -2.879 0.000 0.447) 2.914 3.765 ( 2.015 0.000 -0.102) 2.018 3.765 ( 2.015 0.000 0.102) 2.018 4.032 ( -3.623 0.000 -0.000) 3.623 4.032 ( -3.623 0.000 0.000) 3.623 5.071 ( -0.844 0.000 -0.339) 0.909 5.071 ( -0.844 0.000 0.339) 0.909 5.085 ( 0.442 -0.000 -0.774) 0.891 5.085 ( 0.442 -0.000 0.774) 0.891 5.597 ( 12.181 -0.000 -3.446) 12.659 5.597 ( 12.181 -0.000 3.446) 12.659 6.146 ( 2.997 -0.000 -1.771) 3.481 6.146 ( 2.997 -0.000 1.771) 3.481 6.362 ( 1.550 0.000 -2.751) 3.157 6.362 ( 1.550 0.000 2.751) 3.157 6.841 ( -7.174 0.000 -1.314) 7.293 6.841 ( -7.174 0.000 1.314) 7.293 ======================= Grid point 196 (57/75) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 8.050 4.931 0.000) 9.441 1.036 ( 7.220 -1.491 0.000) 7.372 1.099 ( 5.787 -0.353 0.000) 5.797 1.160 ( 11.691 -4.459 0.000) 12.513 1.375 ( 2.574 -0.282 0.000) 2.590 1.434 ( 3.634 -4.596 0.000) 5.860 1.550 ( -2.154 0.724 0.000) 2.273 1.555 ( -1.836 0.104 0.000) 1.839 1.727 ( 14.151 2.156 0.000) 14.314 1.783 ( 14.665 -3.411 0.000) 15.057 1.861 ( -1.274 3.254 -0.000) 3.495 1.885 ( 4.310 2.459 0.000) 4.962 1.962 ( 0.594 -4.786 0.000) 4.822 1.985 ( 3.994 -5.244 0.000) 6.592 2.045 ( -3.058 1.126 -0.000) 3.258 2.069 ( -6.112 -0.954 0.000) 6.186 2.373 ( -11.235 -0.045 0.000) 11.235 2.390 ( -6.868 -1.513 -0.000) 7.033 2.570 ( 0.956 1.708 0.000) 1.957 2.622 ( 2.846 -3.274 0.000) 4.338 2.889 ( -2.500 2.653 -0.000) 3.645 2.922 ( -2.139 -0.636 0.000) 2.231 3.296 ( 3.715 3.810 0.000) 5.321 3.370 ( 0.022 -3.511 0.000) 3.511 3.590 ( -2.816 3.065 0.000) 4.162 3.639 ( -3.330 -1.791 0.000) 3.781 3.781 ( 3.658 2.888 0.000) 4.660 3.832 ( 2.414 -2.262 0.000) 3.309 3.956 ( -4.470 0.678 0.000) 4.521 3.961 ( -5.007 0.293 0.000) 5.016 5.039 ( -0.087 2.395 0.000) 2.397 5.090 ( 0.499 0.206 -0.000) 0.540 5.095 ( 0.437 -0.149 0.000) 0.462 5.098 ( 0.480 -3.362 0.000) 3.396 5.742 ( 8.862 2.372 0.000) 9.174 5.797 ( 7.598 -3.119 0.000) 8.214 6.166 ( 0.632 0.267 0.000) 0.686 6.175 ( 0.043 -0.646 -0.000) 0.648 6.405 ( 6.704 2.678 -0.000) 7.219 6.429 ( 2.421 0.294 0.000) 2.439 6.709 ( -8.864 -0.537 0.000) 8.881 6.711 ( -7.238 -0.735 -0.000) 7.276 ======================= Grid point 198 (58/75) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 2.209 7.901 0.000) 8.204 1.142 ( 4.721 -0.719 0.000) 4.776 1.205 ( 5.096 -2.249 0.000) 5.570 1.342 ( 5.770 2.400 0.000) 6.249 1.448 ( 1.750 -9.320 0.000) 9.483 1.497 ( -0.818 -1.269 0.000) 1.510 1.533 ( 1.307 2.420 0.000) 2.750 1.548 ( 2.492 0.041 0.000) 2.492 1.767 ( -3.763 2.916 0.000) 4.761 1.891 ( -2.863 -0.854 -0.000) 2.988 1.903 ( -4.777 -2.171 0.000) 5.247 1.933 ( 3.026 0.878 0.000) 3.151 1.981 ( 0.681 0.374 0.000) 0.777 1.987 ( 10.187 2.546 0.000) 10.500 2.108 ( 6.751 -6.499 0.000) 9.371 2.159 ( -5.903 -3.043 0.000) 6.642 2.221 ( 4.362 -2.257 0.000) 4.911 2.338 ( -2.391 -3.812 0.000) 4.500 2.607 ( 5.714 3.257 0.000) 6.577 2.715 ( 4.208 -2.172 -0.000) 4.736 2.800 ( -4.111 4.448 0.000) 6.057 2.875 ( -3.164 1.385 0.000) 3.454 3.356 ( 4.659 -0.220 0.000) 4.664 3.380 ( -1.245 -1.161 0.000) 1.703 3.521 ( -1.862 2.417 0.000) 3.050 3.586 ( -4.156 -0.557 -0.000) 4.193 3.828 ( 4.189 1.601 0.000) 4.484 3.871 ( -4.407 0.336 -0.000) 4.419 3.873 ( -4.849 0.294 0.000) 4.858 3.884 ( 1.778 -0.536 0.000) 1.857 5.026 ( 0.967 1.913 0.000) 2.143 5.092 ( 0.141 0.238 0.000) 0.277 5.101 ( 0.182 -0.092 0.000) 0.204 5.149 ( 1.355 -3.256 0.000) 3.527 5.839 ( 4.242 1.011 0.000) 4.361 5.908 ( 2.813 -2.018 0.000) 3.462 6.173 ( 0.425 0.120 0.000) 0.442 6.178 ( 0.069 -0.067 -0.000) 0.096 6.389 ( -4.430 2.741 0.000) 5.210 6.481 ( -0.118 -0.837 0.000) 0.845 6.588 ( -1.723 1.612 0.000) 2.360 6.665 ( 0.295 -1.325 0.000) 1.358 ======================= Grid point 200 (59/75) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 5.059 6.535 0.000) 8.265 1.204 ( 2.360 1.657 0.000) 2.884 1.291 ( 3.358 0.543 -0.000) 3.401 1.336 ( -2.505 2.289 0.000) 3.394 1.443 ( -5.683 -1.015 -0.000) 5.773 1.464 ( -3.869 -1.424 0.000) 4.123 1.583 ( 1.468 0.865 0.000) 1.704 1.621 ( 5.293 -2.121 0.000) 5.702 1.687 ( -2.870 0.539 0.000) 2.920 1.820 ( -6.463 -3.565 -0.000) 7.381 1.848 ( -1.618 -1.521 0.000) 2.220 1.964 ( 0.866 0.657 -0.000) 1.087 1.970 ( -7.967 1.436 0.000) 8.096 2.014 ( 3.372 1.157 0.000) 3.565 2.209 ( 12.280 1.130 0.000) 12.332 2.277 ( 5.495 -6.810 0.000) 8.750 2.336 ( -0.305 0.345 0.000) 0.461 2.365 ( 4.552 -0.937 0.000) 4.648 2.626 ( -2.746 7.224 0.000) 7.728 2.737 ( 5.183 1.656 0.000) 5.441 2.784 ( -0.014 0.818 0.000) 0.818 2.812 ( 1.229 1.219 0.000) 1.731 3.366 ( -1.623 -2.063 0.000) 2.625 3.370 ( -5.731 -0.330 -0.000) 5.740 3.494 ( 0.914 1.527 0.000) 1.780 3.567 ( 2.468 -1.106 0.000) 2.705 3.786 ( -5.685 -0.420 0.000) 5.700 3.821 ( -1.306 -1.354 0.000) 1.881 3.886 ( 4.125 1.012 0.000) 4.247 3.915 ( 1.802 0.648 0.000) 1.915 5.026 ( 0.978 1.738 0.000) 1.994 5.090 ( -0.137 0.173 0.000) 0.221 5.102 ( -0.190 -0.026 0.000) 0.192 5.190 ( 0.306 -1.569 0.000) 1.598 5.837 ( -4.038 0.881 0.000) 4.133 5.932 ( -1.893 -1.132 0.000) 2.205 6.177 ( 0.274 0.318 -0.000) 0.420 6.181 ( 0.495 0.173 0.000) 0.525 6.316 ( -1.377 -0.724 0.000) 1.556 6.388 ( -8.979 -3.101 0.000) 9.500 6.654 ( 8.115 2.867 0.000) 8.607 6.705 ( 3.639 0.869 0.000) 3.742 ======================= Grid point 204 (60/75) ======================= q-point: (-0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 7.173 6.778 0.000) 9.869 1.150 ( -5.276 4.360 0.000) 6.844 1.223 ( -6.944 3.170 0.000) 7.633 1.231 ( -5.880 4.990 -0.000) 7.712 1.451 ( 3.685 -3.971 -0.000) 5.417 1.453 ( 0.360 -1.753 0.000) 1.789 1.555 ( -3.159 1.688 0.000) 3.582 1.628 ( -0.677 3.497 0.000) 3.562 1.682 ( -2.531 -0.654 0.000) 2.614 1.750 ( -6.567 -3.194 0.000) 7.303 1.802 ( -3.160 0.237 0.000) 3.168 1.942 ( 4.072 -2.330 0.000) 4.691 1.947 ( -1.443 2.176 0.000) 2.611 2.069 ( 2.661 -0.953 0.000) 2.826 2.243 ( -4.100 6.852 0.000) 7.985 2.323 ( -2.510 7.070 0.000) 7.502 2.414 ( 10.587 1.458 0.000) 10.687 2.472 ( 7.561 -0.573 -0.000) 7.583 2.505 ( -0.987 0.791 0.000) 1.265 2.734 ( -1.969 1.986 0.000) 2.796 2.830 ( 5.913 1.472 0.000) 6.093 2.877 ( 3.334 -1.403 0.000) 3.617 3.229 ( -9.061 0.469 0.000) 9.073 3.388 ( 1.127 -3.815 0.000) 3.978 3.516 ( 2.913 0.774 0.000) 3.014 3.627 ( 1.644 -2.309 0.000) 2.834 3.690 ( -6.803 -1.280 0.000) 6.923 3.843 ( 0.002 -2.512 0.000) 2.512 3.946 ( 4.009 0.623 -0.000) 4.057 3.948 ( 4.060 1.020 0.000) 4.186 5.023 ( 0.575 1.384 0.000) 1.499 5.084 ( -0.399 0.102 -0.000) 0.412 5.096 ( -0.517 -0.000 0.000) 0.517 5.186 ( -1.233 0.263 0.000) 1.260 5.703 ( -10.321 0.369 0.000) 10.328 5.861 ( -7.884 -0.833 0.000) 7.928 6.175 ( 0.010 0.635 0.000) 0.635 6.196 ( 1.678 0.175 0.000) 1.687 6.285 ( -6.318 -1.924 -0.000) 6.604 6.353 ( 2.589 -2.660 0.000) 3.712 6.764 ( 7.670 1.904 0.000) 7.902 6.765 ( 5.084 1.712 -0.000) 5.365 ======================= Grid point 206 (61/75) ======================= q-point: (-0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -8.004 5.122 -0.000) 9.502 1.001 ( 0.441 10.976 0.000) 10.985 1.075 ( -6.199 4.533 0.000) 7.680 1.093 ( -4.244 4.662 -0.000) 6.304 1.428 ( -3.570 4.291 0.000) 5.582 1.464 ( -4.275 1.292 0.000) 4.466 1.540 ( -6.477 3.099 0.000) 7.180 1.577 ( 1.714 -0.398 0.000) 1.760 1.635 ( -5.772 0.215 0.000) 5.776 1.657 ( 4.433 2.984 -0.000) 5.344 1.805 ( 0.329 -2.549 0.000) 2.570 1.865 ( -3.172 4.638 0.000) 5.619 2.049 ( 4.448 -2.943 -0.000) 5.334 2.067 ( -2.268 3.496 0.000) 4.167 2.149 ( 0.030 0.404 0.000) 0.405 2.153 ( -4.626 11.046 -0.000) 11.976 2.462 ( 1.926 3.420 0.000) 3.925 2.568 ( 6.348 1.024 0.000) 6.431 2.673 ( 9.429 -3.093 0.000) 9.923 2.684 ( -0.159 1.206 0.000) 1.217 2.893 ( 3.497 1.496 0.000) 3.803 2.926 ( 0.664 -1.800 0.000) 1.918 3.101 ( -6.312 -2.125 0.000) 6.660 3.449 ( 0.316 -1.196 0.000) 1.237 3.572 ( 4.036 0.064 0.000) 4.037 3.606 ( -3.951 -4.341 0.000) 5.870 3.675 ( 1.465 -3.032 -0.000) 3.367 3.834 ( -2.275 0.004 0.000) 2.275 4.007 ( 3.747 0.257 0.000) 3.756 4.027 ( 4.716 -0.273 0.000) 4.724 5.028 ( 1.130 0.179 0.000) 1.144 5.076 ( -0.480 -0.021 -0.000) 0.481 5.086 ( -0.629 -0.022 0.000) 0.630 5.154 ( -1.631 0.896 0.000) 1.861 5.514 ( -11.788 -0.396 0.000) 11.795 5.689 ( -13.204 -0.501 0.000) 13.214 6.162 ( -0.630 1.145 0.000) 1.307 6.205 ( -4.249 0.527 0.000) 4.282 6.240 ( 3.871 0.268 0.000) 3.880 6.414 ( 1.990 -0.886 0.000) 2.178 6.843 ( 5.662 0.762 0.000) 5.713 6.867 ( 6.037 0.857 0.000) 6.098 ======================= Grid point 208 (62/75) ======================= q-point: (-0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -3.540 7.388 0.000) 8.192 0.878 ( -0.677 11.680 0.000) 11.699 0.932 ( -3.831 7.953 0.000) 8.827 0.960 ( -5.886 7.372 -0.000) 9.433 1.269 ( -6.861 6.982 0.000) 9.789 1.325 ( -12.893 7.363 0.000) 14.847 1.394 ( -2.203 3.853 -0.000) 4.438 1.415 ( -3.646 4.466 0.000) 5.765 1.719 ( 4.700 1.100 -3.896) 6.203 1.719 ( 4.660 1.308 3.896) 6.213 1.809 ( 0.023 1.458 0.000) 1.458 1.834 ( -0.179 -2.282 -0.000) 2.289 1.982 ( -2.489 8.594 0.000) 8.947 1.994 ( -2.025 4.152 -0.000) 4.620 2.149 ( 2.635 -3.128 -0.000) 4.090 2.171 ( 0.267 -3.167 0.000) 3.178 2.461 ( 1.653 3.567 -0.000) 3.931 2.537 ( -2.722 4.571 0.000) 5.320 2.778 ( 6.331 -3.561 0.000) 7.264 2.840 ( 5.620 -3.676 0.000) 6.716 2.926 ( 2.260 0.819 -0.000) 2.404 2.943 ( -0.262 -1.728 0.000) 1.747 3.084 ( 1.064 -3.905 0.000) 4.047 3.360 ( -8.670 1.051 0.000) 8.733 3.642 ( 3.876 -0.930 0.000) 3.986 3.682 ( 4.736 -4.385 0.000) 6.455 3.732 ( 1.346 -2.630 -0.000) 2.954 3.782 ( -2.792 0.586 0.000) 2.853 4.062 ( 2.867 -0.021 0.000) 2.867 4.086 ( 1.981 0.081 0.000) 1.983 5.057 ( 1.771 -0.815 0.000) 1.950 5.071 ( -0.244 -0.182 -0.000) 0.304 5.078 ( -0.319 -0.096 0.000) 0.333 5.122 ( -1.397 0.480 0.000) 1.477 5.338 ( -8.707 0.085 0.000) 8.707 5.450 ( -14.113 0.998 0.000) 14.148 6.129 ( -1.434 2.323 -0.000) 2.730 6.131 ( -2.446 2.987 0.000) 3.861 6.318 ( 5.213 -0.351 0.000) 5.225 6.429 ( -0.151 0.935 0.000) 0.947 6.926 ( 4.021 -0.236 0.000) 4.028 6.941 ( 3.272 0.127 -0.000) 3.274 ======================= Grid point 210 (63/75) ======================= q-point: (-0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -0.000 8.827 -7.253) 11.424 0.749 ( -0.000 8.827 7.253) 11.424 0.783 ( -0.000 12.025 -5.212) 13.106 0.783 ( -0.000 12.025 5.212) 13.106 1.150 ( -0.000 3.787 -16.466) 16.896 1.150 ( -0.000 3.787 16.466) 16.896 1.339 ( -0.000 3.670 -6.406) 7.383 1.339 ( -0.000 3.670 6.406) 7.383 1.740 ( -0.000 2.143 -4.076) 4.605 1.740 ( -0.000 2.143 4.076) 4.605 1.826 ( 0.000 -0.311 -3.163) 3.178 1.826 ( 0.000 -0.311 3.163) 3.178 1.920 ( -0.000 3.866 -2.820) 4.785 1.920 ( -0.000 3.866 2.820) 4.785 2.205 ( 0.000 -3.113 -7.130) 7.780 2.205 ( 0.000 -3.113 7.130) 7.780 2.454 ( -0.000 3.626 -4.942) 6.130 2.454 ( -0.000 3.626 4.942) 6.130 2.899 ( 0.000 -3.957 -0.028) 3.957 2.899 ( 0.000 -3.957 0.028) 3.957 2.963 ( 0.000 -2.633 -2.319) 3.509 2.963 ( 0.000 -2.633 2.319) 3.509 3.194 ( 0.000 0.280 -2.356) 2.373 3.194 ( 0.000 0.280 2.356) 2.373 3.708 ( 0.000 -0.090 -3.675) 3.677 3.708 ( 0.000 -0.090 3.675) 3.677 3.780 ( 0.000 -2.279 -8.413) 8.716 3.780 ( 0.000 -2.279 8.413) 8.716 4.094 ( 0.000 0.005 -1.528) 1.528 4.094 ( 0.000 0.005 1.528) 1.528 5.072 ( 0.000 -0.235 -1.084) 1.109 5.072 ( 0.000 -0.235 1.084) 1.109 5.098 ( 0.000 -0.308 -0.591) 0.666 5.098 ( 0.000 -0.308 0.591) 0.666 5.270 ( -0.000 1.580 -0.009) 1.580 5.270 ( -0.000 1.580 0.009) 1.580 6.079 ( -0.000 3.370 -0.986) 3.511 6.079 ( -0.000 3.370 0.986) 3.511 6.396 ( 0.000 -0.027 -0.743) 0.744 6.396 ( 0.000 -0.027 0.743) 0.744 6.967 ( 0.000 -0.245 -0.992) 1.022 6.967 ( 0.000 -0.245 0.992) 1.022 ======================= Grid point 216 (64/75) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 5.079 -0.000 -0.052) 5.079 1.130 ( 5.079 -0.000 0.052) 5.079 1.225 ( 5.146 0.000 -0.010) 5.146 1.225 ( 5.146 0.000 0.010) 5.146 1.437 ( 1.379 0.000 -1.562) 2.083 1.437 ( 1.379 0.000 1.562) 2.083 1.556 ( 2.406 -0.000 -1.867) 3.045 1.556 ( 2.406 -0.000 1.867) 3.045 1.845 ( -5.755 0.000 -0.169) 5.757 1.845 ( -5.755 0.000 0.169) 5.757 1.894 ( -0.576 0.000 -0.168) 0.600 1.894 ( -0.576 0.000 0.168) 0.600 2.019 ( 7.712 -0.000 -1.018) 7.779 2.019 ( 7.712 -0.000 1.018) 7.779 2.065 ( 3.299 0.000 -1.308) 3.549 2.065 ( 3.299 0.000 1.308) 3.549 2.258 ( -1.574 0.000 -2.183) 2.691 2.258 ( -1.574 0.000 2.183) 2.691 2.666 ( 5.712 -0.000 -4.998) 7.590 2.666 ( 5.712 -0.000 4.998) 7.590 2.868 ( -2.849 0.000 -0.483) 2.890 2.868 ( -2.849 0.000 0.483) 2.890 3.360 ( 0.987 -0.000 -1.805) 2.058 3.360 ( 0.987 -0.000 1.805) 2.058 3.563 ( -3.098 0.000 -3.567) 4.725 3.563 ( -3.098 0.000 3.567) 4.725 3.857 ( 1.945 0.000 -0.395) 1.984 3.857 ( 1.945 0.000 0.395) 1.984 3.880 ( -3.960 0.000 -0.017) 3.960 3.880 ( -3.960 0.000 0.017) 3.960 5.079 ( 1.257 0.000 -0.110) 1.261 5.079 ( 1.257 0.000 0.110) 1.261 5.099 ( 0.346 -0.000 -0.279) 0.445 5.099 ( 0.346 -0.000 0.279) 0.445 5.868 ( 3.661 0.000 -1.016) 3.800 5.868 ( 3.661 0.000 1.016) 3.800 6.176 ( 0.412 -0.000 -1.496) 1.552 6.176 ( 0.412 -0.000 1.496) 1.552 6.442 ( -5.080 0.000 -0.061) 5.080 6.442 ( -5.080 0.000 0.061) 5.080 6.631 ( 1.659 0.000 -1.753) 2.413 6.631 ( 1.659 0.000 1.753) 2.413 ======================= Grid point 218 (65/75) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 3.494 8.642 0.000) 9.322 1.217 ( 3.830 -0.757 0.000) 3.904 1.289 ( 6.277 0.237 -0.000) 6.282 1.365 ( 0.825 -7.399 0.000) 7.445 1.393 ( -2.549 3.060 0.000) 3.983 1.432 ( -4.961 -0.822 0.000) 5.028 1.602 ( 2.337 1.028 -0.000) 2.553 1.612 ( 3.679 0.259 0.000) 3.688 1.706 ( -5.626 1.417 0.000) 5.801 1.751 ( -7.311 -3.292 0.000) 8.018 1.858 ( 1.005 2.977 0.000) 3.142 1.935 ( 0.740 -3.597 0.000) 3.673 2.008 ( -6.095 2.626 -0.000) 6.637 2.049 ( 0.240 0.739 0.000) 0.777 2.152 ( 6.502 -3.088 0.000) 7.198 2.189 ( 8.612 -3.351 0.000) 9.241 2.340 ( 4.652 -0.023 -0.000) 4.652 2.341 ( 8.500 -0.464 0.000) 8.513 2.751 ( 6.379 3.678 0.000) 7.364 2.781 ( 4.987 -0.630 -0.000) 5.027 2.783 ( -2.425 3.789 0.000) 4.498 2.836 ( -1.871 -0.378 0.000) 1.909 3.338 ( -3.473 -0.380 0.000) 3.494 3.351 ( -4.101 -1.299 -0.000) 4.301 3.525 ( 0.444 1.445 0.000) 1.512 3.547 ( 0.513 -0.958 -0.000) 1.087 3.785 ( -5.549 0.351 0.000) 5.560 3.798 ( -3.988 -0.984 0.000) 4.108 3.907 ( 3.757 1.045 0.000) 3.900 3.920 ( 2.979 -0.189 0.000) 2.985 5.073 ( 1.315 2.858 0.000) 3.146 5.094 ( -0.126 0.148 0.000) 0.194 5.101 ( -0.006 0.106 0.000) 0.106 5.141 ( 1.159 -3.187 0.000) 3.391 5.863 ( -3.178 1.687 0.000) 3.598 5.899 ( -2.325 -1.991 0.000) 3.061 6.183 ( 0.522 0.234 -0.000) 0.572 6.184 ( 0.593 0.066 0.000) 0.597 6.315 ( -4.893 0.600 0.000) 4.930 6.339 ( -7.593 -1.928 -0.000) 7.834 6.699 ( 6.773 1.664 -0.000) 6.974 6.715 ( 5.305 -0.018 0.000) 5.305 ======================= Grid point 220 (66/75) ======================= q-point: (-0.56 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 7.748 5.756 0.000) 9.652 1.220 ( -4.145 2.196 0.000) 4.691 1.303 ( -4.155 4.286 0.000) 5.970 1.320 ( -5.901 3.318 0.000) 6.770 1.394 ( 5.863 -0.804 -0.000) 5.918 1.412 ( 2.367 -1.755 0.000) 2.947 1.588 ( -2.511 1.817 0.000) 3.099 1.648 ( -1.403 -0.903 -0.000) 1.668 1.660 ( 0.278 -1.889 0.000) 1.910 1.679 ( -6.017 -3.967 0.000) 7.207 1.868 ( -0.284 6.569 0.000) 6.575 1.906 ( 1.305 -1.081 0.000) 1.695 1.955 ( -0.496 -1.653 0.000) 1.725 2.064 ( 1.256 0.602 -0.000) 1.392 2.309 ( 4.438 -3.369 0.000) 5.572 2.352 ( 6.310 -2.740 -0.000) 6.879 2.380 ( 3.988 0.591 0.000) 4.031 2.454 ( 4.601 0.813 -0.000) 4.672 2.651 ( -2.340 8.610 0.000) 8.922 2.769 ( -2.551 1.772 -0.000) 3.106 2.863 ( 6.505 1.506 0.000) 6.677 2.878 ( 3.956 1.135 -0.000) 4.115 3.243 ( -8.335 0.592 0.000) 8.356 3.302 ( -2.193 -4.292 0.000) 4.820 3.535 ( 1.462 0.670 0.000) 1.608 3.576 ( -0.274 -2.539 -0.000) 2.554 3.685 ( -5.508 0.982 0.000) 5.595 3.785 ( -0.179 -3.230 0.000) 3.235 3.964 ( 4.144 1.048 -0.000) 4.274 3.970 ( 3.727 0.966 0.000) 3.850 5.061 ( 0.231 2.411 0.000) 2.422 5.088 ( -0.355 0.233 -0.000) 0.425 5.096 ( -0.435 0.102 0.000) 0.447 5.169 ( -0.953 -1.987 0.000) 2.204 5.724 ( -10.414 1.794 0.000) 10.568 5.824 ( -9.326 -2.689 0.000) 9.706 6.188 ( 0.587 0.632 0.000) 0.862 6.198 ( 1.237 0.079 -0.000) 1.240 6.264 ( -2.506 -0.325 -0.000) 2.528 6.305 ( 1.963 -2.246 0.000) 2.983 6.795 ( 5.151 1.345 0.000) 5.324 6.797 ( 6.459 1.353 -0.000) 6.599 ======================= Grid point 222 (67/75) ======================= q-point: (-0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -4.731 5.622 0.000) 7.347 1.177 ( -4.158 6.201 0.000) 7.466 1.180 ( -3.942 3.919 -0.000) 5.559 1.220 ( 5.142 10.341 -0.000) 11.549 1.466 ( -2.099 -0.765 -0.000) 2.234 1.468 ( 1.541 0.380 0.000) 1.587 1.554 ( 4.863 -0.389 0.000) 4.878 1.590 ( -4.356 1.615 0.000) 4.646 1.615 ( -5.723 -2.565 0.000) 6.271 1.709 ( 2.950 -1.503 0.000) 3.311 1.793 ( -0.102 4.626 0.000) 4.627 1.942 ( -1.398 2.272 -0.000) 2.668 1.993 ( 4.384 -2.410 0.000) 5.003 2.068 ( -0.903 -0.868 0.000) 1.253 2.256 ( -2.640 7.884 0.000) 8.315 2.357 ( -2.385 8.428 0.000) 8.759 2.510 ( 1.934 -2.262 0.000) 2.976 2.548 ( 6.101 -2.691 0.000) 6.668 2.612 ( 7.594 1.464 -0.000) 7.734 2.708 ( -3.212 0.862 0.000) 3.326 2.907 ( 0.970 0.693 0.000) 1.192 2.937 ( 4.454 2.134 0.000) 4.939 3.094 ( -7.519 1.133 0.000) 7.604 3.363 ( 1.833 -6.896 0.000) 7.136 3.526 ( -5.277 -3.227 0.000) 6.186 3.594 ( -1.163 -4.953 -0.000) 5.087 3.618 ( 2.046 3.442 0.000) 4.004 3.812 ( -0.779 -2.095 0.000) 2.235 4.022 ( 4.066 1.187 0.000) 4.236 4.033 ( 4.592 0.743 0.000) 4.652 5.041 ( -0.123 1.156 0.000) 1.162 5.079 ( -0.467 0.235 -0.000) 0.522 5.087 ( -0.583 0.105 0.000) 0.593 5.152 ( -2.451 -1.082 0.000) 2.679 5.521 ( -11.330 1.097 0.000) 11.383 5.656 ( -13.247 -2.525 0.000) 13.486 6.186 ( 0.254 1.275 0.000) 1.300 6.206 ( -0.699 0.281 0.000) 0.754 6.268 ( 3.658 1.525 0.000) 3.963 6.382 ( 3.475 -2.312 0.000) 4.174 6.864 ( 4.651 1.259 0.000) 4.818 6.883 ( 5.020 0.807 0.000) 5.084 ======================= Grid point 224 (68/75) ======================= q-point: (-0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.328 8.830 -0.000) 8.836 1.064 ( -1.564 6.521 0.000) 6.706 1.065 ( -2.740 7.004 -0.000) 7.521 1.137 ( -2.063 10.928 -0.000) 11.121 1.412 ( -3.750 6.385 0.000) 7.405 1.414 ( -3.194 2.855 -0.000) 4.284 1.499 ( -5.150 4.438 -0.000) 6.799 1.502 ( -2.594 4.002 0.000) 4.769 1.695 ( 5.974 -2.592 0.000) 6.512 1.775 ( -0.591 -2.243 0.000) 2.320 1.782 ( 5.645 3.139 -0.000) 6.459 1.878 ( -0.851 4.956 0.000) 5.028 2.054 ( -1.188 -0.341 -0.000) 1.236 2.073 ( 1.382 -2.992 0.000) 3.296 2.157 ( -0.808 4.994 0.000) 5.058 2.194 ( -3.602 11.231 -0.000) 11.794 2.526 ( 1.901 2.340 0.000) 3.015 2.608 ( -2.324 2.038 0.000) 3.091 2.704 ( 3.829 -3.967 0.000) 5.513 2.759 ( 4.298 -4.358 0.000) 6.121 2.911 ( -0.207 -0.780 -0.000) 0.807 2.944 ( -2.034 1.395 0.000) 2.466 3.046 ( 4.583 -0.335 0.000) 4.595 3.351 ( -9.023 -1.841 0.000) 9.209 3.558 ( 3.641 -7.562 0.000) 8.393 3.639 ( -0.424 -6.597 -0.000) 6.611 3.659 ( 4.684 1.811 0.000) 5.021 3.790 ( -2.883 0.074 0.000) 2.884 4.073 ( 3.169 1.050 0.000) 3.338 4.091 ( 2.604 0.512 -0.000) 2.654 5.045 ( 1.069 -0.466 0.000) 1.166 5.070 ( -0.287 0.113 -0.000) 0.309 5.077 ( -0.432 0.059 0.000) 0.436 5.118 ( -2.592 -0.883 0.000) 2.738 5.351 ( -7.043 1.122 0.000) 7.132 5.451 ( -12.351 -0.619 0.000) 12.367 6.171 ( -0.141 2.049 -0.000) 2.054 6.179 ( -0.918 1.964 0.000) 2.168 6.333 ( 5.395 1.419 0.000) 5.579 6.434 ( 0.572 -0.471 0.000) 0.741 6.925 ( 3.441 0.257 0.000) 3.450 6.944 ( 2.626 0.161 0.000) 2.631 ======================= Grid point 226 (69/75) ======================= q-point: (-0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -0.000 9.623 -5.895) 11.285 0.934 ( -0.000 9.623 5.895) 11.285 0.999 ( -0.000 9.131 -6.380) 11.139 0.999 ( -0.000 9.131 6.380) 11.139 1.286 ( -0.000 9.358 -7.676) 12.103 1.286 ( -0.000 9.358 7.676) 12.103 1.426 ( -0.000 5.003 -6.436) 8.152 1.426 ( -0.000 5.003 6.436) 8.152 1.774 ( 0.000 -0.525 -1.357) 1.455 1.774 ( 0.000 -0.525 1.357) 1.455 1.826 ( -0.000 2.083 -3.403) 3.990 1.826 ( -0.000 2.083 3.403) 3.990 2.029 ( -0.000 6.456 -0.550) 6.479 2.029 ( -0.000 6.456 0.550) 6.479 2.139 ( 0.000 -2.447 -4.723) 5.319 2.139 ( 0.000 -2.447 4.723) 5.319 2.532 ( -0.000 3.791 -4.262) 5.704 2.532 ( -0.000 3.791 4.262) 5.704 2.809 ( 0.000 -4.604 -2.752) 5.364 2.809 ( 0.000 -4.604 2.752) 5.364 2.923 ( 0.000 -1.598 -3.293) 3.660 2.923 ( 0.000 -1.598 3.293) 3.660 3.191 ( 0.000 -0.550 -0.031) 0.551 3.191 ( 0.000 -0.550 0.031) 0.551 3.683 ( 0.000 -5.422 -7.289) 9.085 3.683 ( 0.000 -5.422 7.289) 9.085 3.727 ( 0.000 -0.241 -2.314) 2.326 3.727 ( 0.000 -0.241 2.314) 2.326 4.100 ( -0.000 0.645 -1.370) 1.514 4.100 ( -0.000 0.645 1.370) 1.514 5.068 ( 0.000 -0.143 -1.120) 1.129 5.068 ( 0.000 -0.143 1.120) 1.129 5.086 ( 0.000 -0.836 -0.477) 0.962 5.086 ( 0.000 -0.836 0.477) 0.962 5.301 ( -0.000 1.449 -0.000) 1.449 5.301 ( -0.000 1.449 0.000) 1.449 6.145 ( -0.000 3.008 -3.695) 4.764 6.145 ( -0.000 3.008 3.695) 4.764 6.404 ( 0.000 0.735 -0.478) 0.877 6.404 ( 0.000 0.735 0.478) 0.877 6.962 ( 0.000 -0.220 -0.361) 0.422 6.962 ( 0.000 -0.220 0.361) 0.422 ======================= Grid point 236 (70/75) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.294 0.000 -2.906) 2.921 1.221 ( 0.294 0.000 2.906) 2.921 1.341 ( -1.720 0.000 -1.561) 2.323 1.341 ( -1.720 0.000 1.561) 2.323 1.411 ( 4.819 -0.000 -4.252) 6.426 1.411 ( 4.819 -0.000 4.252) 6.426 1.613 ( -2.899 0.000 -0.080) 2.900 1.613 ( -2.899 0.000 0.080) 2.900 1.638 ( -2.825 0.000 -3.100) 4.194 1.638 ( -2.825 0.000 3.100) 4.194 1.913 ( 0.001 0.000 -5.343) 5.343 1.913 ( 0.001 0.000 5.343) 5.343 2.012 ( 1.431 0.000 -7.253) 7.393 2.012 ( 1.431 0.000 7.253) 7.393 2.280 ( 7.038 0.000 -0.004) 7.038 2.280 ( 7.038 0.000 0.004) 7.038 2.431 ( 3.663 0.000 -2.680) 4.539 2.431 ( 3.663 0.000 2.680) 4.539 2.771 ( -2.528 0.000 -1.765) 3.083 2.771 ( -2.528 0.000 1.765) 3.083 2.885 ( 5.991 -0.000 -1.355) 6.142 2.885 ( 5.991 -0.000 1.355) 6.142 3.251 ( -6.112 0.000 -0.717) 6.154 3.251 ( -6.112 0.000 0.717) 6.154 3.544 ( -0.981 0.000 -4.200) 4.313 3.544 ( -0.981 0.000 4.200) 4.313 3.725 ( -2.134 0.000 -0.080) 2.136 3.725 ( -2.134 0.000 0.080) 2.136 3.978 ( 4.032 -0.000 -0.280) 4.042 3.978 ( 4.032 -0.000 0.280) 4.042 5.091 ( -0.353 0.000 -0.327) 0.481 5.091 ( -0.353 0.000 0.327) 0.481 5.119 ( -0.375 0.000 -0.009) 0.375 5.119 ( -0.375 0.000 0.009) 0.375 5.769 ( -10.131 0.000 -0.828) 10.165 5.769 ( -10.131 0.000 0.828) 10.165 6.197 ( 1.014 -0.000 -2.401) 2.606 6.197 ( 1.014 -0.000 2.401) 2.606 6.271 ( 0.138 0.000 -0.642) 0.657 6.271 ( 0.138 0.000 0.642) 0.657 6.810 ( 5.597 -0.000 -1.186) 5.722 6.810 ( 5.597 -0.000 1.186) 5.722 ======================= Grid point 238 (71/75) ======================= q-point: (-0.56 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -2.316 2.901 0.000) 3.712 1.212 ( -1.313 -0.567 0.000) 1.430 1.304 ( -1.336 6.306 0.000) 6.446 1.359 ( 5.207 2.549 -0.000) 5.797 1.466 ( -1.397 0.574 -0.000) 1.511 1.469 ( 3.236 0.041 0.000) 3.237 1.555 ( -2.594 -1.256 -0.000) 2.882 1.581 ( 0.387 2.555 0.000) 2.584 1.582 ( -4.094 -2.401 -0.000) 4.746 1.649 ( 1.786 -3.461 0.000) 3.895 1.896 ( 0.548 3.243 0.000) 3.289 1.938 ( 0.785 -1.860 0.000) 2.019 1.997 ( 3.210 4.004 0.000) 5.131 2.068 ( -0.413 -1.008 -0.000) 1.089 2.370 ( 3.636 2.535 0.000) 4.433 2.414 ( 4.854 -2.170 -0.000) 5.317 2.443 ( 2.538 0.317 0.000) 2.558 2.493 ( 1.328 -2.633 -0.000) 2.949 2.702 ( -0.416 4.383 -0.000) 4.402 2.729 ( -3.920 1.116 0.000) 4.076 2.948 ( 2.146 2.426 0.000) 3.239 2.964 ( 4.097 0.682 -0.000) 4.153 3.130 ( -5.855 2.606 0.000) 6.409 3.220 ( -0.870 -6.899 0.000) 6.954 3.483 ( -6.164 -0.872 0.000) 6.225 3.507 ( -4.245 -3.372 -0.000) 5.421 3.691 ( 1.998 3.818 0.000) 4.310 3.760 ( 0.979 -3.244 0.000) 3.389 4.043 ( 4.195 0.772 0.000) 4.265 4.047 ( 4.265 0.441 0.000) 4.288 5.070 ( -1.402 1.647 0.000) 2.163 5.083 ( -0.550 0.087 -0.000) 0.557 5.090 ( -0.643 0.396 0.000) 0.755 5.119 ( -2.357 -2.124 0.000) 3.172 5.554 ( -11.493 2.208 -0.000) 11.704 5.603 ( -12.311 -2.795 0.000) 12.624 6.207 ( 0.765 0.808 0.000) 1.112 6.213 ( 0.563 0.218 -0.000) 0.604 6.295 ( 3.946 1.525 -0.000) 4.231 6.333 ( 3.957 -2.465 0.000) 4.662 6.886 ( 4.142 0.882 0.000) 4.235 6.893 ( 4.277 0.127 0.000) 4.279 ======================= Grid point 240 (72/75) ======================= q-point: (-0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 1.623 5.599 0.000) 5.830 1.176 ( -0.943 4.075 0.000) 4.183 1.204 ( -1.129 8.085 0.000) 8.164 1.316 ( -5.448 7.261 -0.000) 9.078 1.450 ( 1.753 -0.254 0.000) 1.771 1.489 ( -1.103 1.187 0.000) 1.620 1.529 ( -1.361 0.083 -0.000) 1.364 1.545 ( -1.042 0.316 0.000) 1.089 1.648 ( 5.398 -1.395 0.000) 5.575 1.710 ( 0.832 -3.035 0.000) 3.147 1.881 ( 3.323 5.167 0.000) 6.143 1.952 ( 0.391 1.613 -0.000) 1.659 2.024 ( 1.003 -1.086 0.000) 1.478 2.037 ( -2.365 0.424 0.000) 2.403 2.317 ( 0.335 9.260 0.000) 9.266 2.398 ( -2.580 8.092 -0.000) 8.493 2.521 ( 2.371 -2.653 0.000) 3.558 2.582 ( 2.583 -4.557 0.000) 5.239 2.650 ( -2.587 -0.830 -0.000) 2.716 2.701 ( 1.449 -1.298 0.000) 1.945 2.935 ( 0.450 2.951 0.000) 2.985 2.984 ( -2.446 2.023 -0.000) 3.174 3.059 ( 3.818 2.174 0.000) 4.393 3.289 ( -4.109 -5.052 0.000) 6.512 3.412 ( -1.231 -5.976 0.000) 6.102 3.497 ( -3.097 -7.484 -0.000) 8.099 3.706 ( 3.360 2.767 0.000) 4.352 3.782 ( -0.985 -0.885 0.000) 1.324 4.096 ( 3.058 1.140 0.000) 3.264 4.104 ( 2.855 0.663 -0.000) 2.931 5.041 ( -0.381 0.189 0.000) 0.426 5.072 ( -0.699 -0.128 -0.000) 0.710 5.080 ( -0.400 0.202 0.000) 0.448 5.093 ( -2.414 -1.355 0.000) 2.768 5.377 ( -6.854 1.484 0.000) 7.013 5.432 ( -9.904 -1.247 0.000) 9.982 6.206 ( 0.368 1.481 0.000) 1.526 6.210 ( 0.031 1.267 -0.000) 1.267 6.357 ( 4.580 1.008 0.000) 4.689 6.411 ( 2.041 -1.696 0.000) 2.654 6.935 ( 2.655 0.620 -0.000) 2.727 6.947 ( 2.156 0.093 0.000) 2.158 ======================= Grid point 242 (73/75) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -0.000 7.569 -2.694) 8.034 1.101 ( -0.000 7.569 2.694) 8.034 1.153 ( -0.000 7.193 -4.464) 8.466 1.153 ( -0.000 7.193 4.464) 8.466 1.439 ( -0.000 5.116 -1.849) 5.440 1.439 ( -0.000 5.116 1.849) 5.440 1.511 ( -0.000 3.142 -4.871) 5.796 1.511 ( -0.000 3.142 4.871) 5.796 1.729 ( 0.000 -2.834 -0.144) 2.837 1.729 ( 0.000 -2.834 0.144) 2.837 1.900 ( -0.000 4.490 -7.346) 8.609 1.900 ( -0.000 4.490 7.346) 8.609 2.038 ( 0.000 -2.663 -8.635) 9.036 2.038 ( 0.000 -2.663 8.635) 9.036 2.246 ( -0.000 10.468 -1.251) 10.543 2.246 ( -0.000 10.468 1.251) 10.543 2.571 ( 0.000 -0.155 -0.207) 0.259 2.571 ( 0.000 -0.155 0.207) 0.259 2.722 ( 0.000 -4.479 -4.215) 6.150 2.722 ( 0.000 -4.479 4.215) 6.150 2.922 ( -0.000 1.934 -1.115) 2.232 2.922 ( -0.000 1.934 1.115) 2.232 3.175 ( 0.000 -0.898 -1.160) 1.467 3.175 ( 0.000 -0.898 1.160) 1.467 3.533 ( 0.000 -9.075 -7.083) 11.512 3.533 ( 0.000 -9.075 7.083) 11.512 3.743 ( -0.000 1.229 -0.051) 1.231 3.743 ( -0.000 1.229 0.051) 1.231 4.117 ( -0.000 0.996 -1.094) 1.480 4.117 ( -0.000 0.996 1.094) 1.480 5.059 ( 0.000 -1.005 -0.469) 1.109 5.059 ( 0.000 -1.005 0.469) 1.109 5.075 ( 0.000 -0.010 -1.043) 1.043 5.075 ( 0.000 -0.010 1.043) 1.043 5.323 ( -0.000 0.895 -0.056) 0.897 5.323 ( -0.000 0.895 0.056) 0.897 6.193 ( -0.000 2.028 -5.778) 6.124 6.193 ( -0.000 2.028 5.778) 6.124 6.415 ( 0.000 0.169 -0.034) 0.172 6.415 ( 0.000 0.169 0.034) 0.172 6.960 ( 0.000 0.037 -0.587) 0.588 6.960 ( 0.000 0.037 0.587) 0.588 ======================= Grid point 258 (74/75) ======================= q-point: ( 0.44 -0.56 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 1.358 0.000 -3.967) 4.192 1.199 ( 1.358 0.000 3.967) 4.192 1.355 ( -2.008 0.000 -1.928) 2.784 1.355 ( -2.008 0.000 1.928) 2.784 1.444 ( -2.555 0.000 -0.556) 2.615 1.444 ( -2.555 0.000 0.556) 2.615 1.545 ( 1.695 -0.000 -3.102) 3.535 1.545 ( 1.695 -0.000 3.102) 3.535 1.658 ( 2.690 0.000 -2.634) 3.765 1.658 ( 2.690 0.000 2.634) 3.765 1.946 ( 2.034 -0.000 -5.166) 5.552 1.946 ( 2.034 -0.000 5.166) 5.552 2.040 ( -1.216 0.000 -3.513) 3.718 2.040 ( -1.216 0.000 3.513) 3.718 2.463 ( -0.456 0.000 -0.134) 0.475 2.463 ( -0.456 0.000 0.134) 0.475 2.484 ( 5.194 -0.000 -2.356) 5.704 2.484 ( 5.194 -0.000 2.356) 5.704 2.674 ( -4.062 0.000 -4.684) 6.200 2.674 ( -4.062 0.000 4.684) 6.200 2.988 ( 0.048 0.000 -2.968) 2.969 2.988 ( 0.048 0.000 2.968) 2.969 3.155 ( 2.061 0.000 -0.017) 2.061 3.155 ( 2.061 0.000 0.017) 2.061 3.386 ( -5.754 0.000 -4.147) 7.092 3.386 ( -5.754 0.000 4.147) 7.092 3.754 ( 1.368 0.000 -0.505) 1.458 3.754 ( 1.368 0.000 0.505) 1.458 4.110 ( 2.896 -0.000 -0.647) 2.968 4.110 ( 2.896 -0.000 0.647) 2.968 5.055 ( -1.765 0.000 -0.102) 1.768 5.055 ( -1.765 0.000 0.102) 1.768 5.083 ( -0.485 0.000 -0.920) 1.040 5.083 ( -0.485 0.000 0.920) 1.040 5.406 ( -7.922 0.000 -0.412) 7.933 5.406 ( -7.922 0.000 0.412) 7.933 6.223 ( 0.413 -0.000 -6.424) 6.438 6.223 ( 0.413 -0.000 6.424) 6.438 6.379 ( 3.430 0.000 -0.120) 3.432 6.379 ( 3.430 0.000 0.120) 3.432 6.945 ( 2.147 -0.000 -1.139) 2.430 6.945 ( 2.147 -0.000 1.139) 2.430 ======================= Grid point 262 (75/75) ======================= q-point: (-0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -0.000 2.934 -5.461) 6.199 1.207 ( -0.000 2.934 5.461) 6.199 1.285 ( -0.000 6.227 -6.857) 9.263 1.285 ( -0.000 6.227 6.857) 9.263 1.447 ( 0.000 -3.342 -3.397) 4.766 1.447 ( 0.000 -3.342 3.397) 4.766 1.557 ( -0.000 1.673 -2.436) 2.955 1.557 ( -0.000 1.673 2.436) 2.955 1.688 ( 0.000 -1.282 -2.177) 2.527 1.688 ( 0.000 -1.282 2.177) 2.527 1.967 ( -0.000 1.615 -9.820) 9.952 1.967 ( -0.000 1.615 9.820) 9.952 2.014 ( -0.000 0.366 -7.483) 7.492 2.014 ( -0.000 0.366 7.483) 7.492 2.426 ( -0.000 6.340 -0.156) 6.342 2.426 ( -0.000 6.340 0.156) 6.342 2.547 ( 0.000 -0.926 -1.777) 2.003 2.547 ( 0.000 -0.926 1.777) 2.003 2.641 ( 0.000 -3.567 -5.874) 6.873 2.641 ( 0.000 -3.567 5.874) 6.873 2.975 ( -0.000 2.224 -3.608) 4.239 2.975 ( -0.000 2.224 3.608) 4.239 3.176 ( -0.000 1.473 -2.732) 3.104 3.176 ( -0.000 1.473 2.732) 3.104 3.364 ( 0.000 -7.113 -7.362) 10.237 3.364 ( 0.000 -7.113 7.362) 10.237 3.763 ( -0.000 0.624 -0.865) 1.066 3.763 ( -0.000 0.624 0.865) 1.066 4.133 ( -0.000 0.505 -0.885) 1.019 4.133 ( -0.000 0.505 0.885) 1.019 5.041 ( 0.000 -0.601 -0.301) 0.672 5.041 ( 0.000 -0.601 0.301) 0.672 5.078 ( -0.000 0.148 -1.094) 1.104 5.078 ( -0.000 0.148 1.094) 1.104 5.335 ( -0.000 0.290 -0.220) 0.364 5.335 ( -0.000 0.290 0.220) 0.364 6.222 ( -0.000 0.893 -6.884) 6.942 6.222 ( -0.000 0.893 6.884) 6.942 6.411 ( 0.000 -0.300 -0.064) 0.307 6.411 ( 0.000 -0.300 0.064) 0.307 6.962 ( -0.000 0.107 -1.411) 1.415 6.962 ( -0.000 0.107 1.411) 1.415 =================== 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 3/13608 10.0 122.006 99.594 82.960 0.000 0.000 -0.000 3/13608 20.0 33.359 29.413 21.259 0.000 0.000 -0.000 3/13608 30.0 18.209 15.152 10.458 0.000 0.000 -0.000 3/13608 40.0 12.515 9.864 6.714 0.000 0.000 -0.000 3/13608 50.0 9.624 7.274 4.925 0.000 0.000 -0.000 3/13608 60.0 7.891 5.768 3.896 0.000 0.000 -0.000 3/13608 70.0 6.735 4.788 3.232 0.000 0.000 -0.000 3/13608 80.0 5.903 4.101 2.768 0.000 0.000 -0.000 3/13608 90.0 5.270 3.592 2.425 0.000 0.000 -0.000 3/13608 100.0 4.770 3.199 2.160 0.000 0.000 -0.000 3/13608 110.0 4.362 2.886 1.950 0.000 0.000 -0.000 3/13608 120.0 4.022 2.630 1.778 0.000 0.000 -0.000 3/13608 130.0 3.733 2.418 1.635 0.000 0.000 -0.000 3/13608 140.0 3.484 2.237 1.514 0.000 0.000 -0.000 3/13608 150.0 3.267 2.083 1.410 0.000 0.000 -0.000 3/13608 160.0 3.076 1.949 1.319 0.000 0.000 -0.000 3/13608 170.0 2.906 1.831 1.240 0.000 0.000 -0.000 3/13608 180.0 2.754 1.727 1.170 0.000 0.000 -0.000 3/13608 190.0 2.618 1.635 1.108 0.000 0.000 -0.000 3/13608 200.0 2.494 1.552 1.052 0.000 0.000 -0.000 3/13608 210.0 2.381 1.477 1.001 0.000 0.000 -0.000 3/13608 220.0 2.279 1.409 0.955 0.000 0.000 -0.000 3/13608 230.0 2.185 1.347 0.914 0.000 0.000 -0.000 3/13608 240.0 2.098 1.290 0.876 0.000 0.000 -0.000 3/13608 250.0 2.018 1.238 0.840 0.000 0.000 -0.000 3/13608 260.0 1.944 1.190 0.808 0.000 0.000 -0.000 3/13608 270.0 1.875 1.146 0.778 0.000 0.000 -0.000 3/13608 280.0 1.810 1.105 0.750 0.000 0.000 -0.000 3/13608 290.0 1.750 1.067 0.724 0.000 0.000 -0.000 3/13608 300.0 1.694 1.031 0.700 0.000 0.000 -0.000 3/13608 310.0 1.642 0.998 0.678 0.000 0.000 -0.000 3/13608 320.0 1.592 0.966 0.657 0.000 0.000 -0.000 3/13608 330.0 1.546 0.937 0.637 0.000 0.000 -0.000 3/13608 340.0 1.502 0.910 0.618 0.000 0.000 -0.000 3/13608 350.0 1.460 0.884 0.600 0.000 0.000 -0.000 3/13608 360.0 1.421 0.859 0.584 0.000 0.000 -0.000 3/13608 370.0 1.384 0.836 0.568 0.000 0.000 -0.000 3/13608 380.0 1.348 0.814 0.553 0.000 0.000 -0.000 3/13608 390.0 1.315 0.793 0.539 0.000 0.000 -0.000 3/13608 400.0 1.283 0.773 0.526 0.000 0.000 -0.000 3/13608 410.0 1.252 0.754 0.513 0.000 0.000 -0.000 3/13608 420.0 1.223 0.736 0.501 0.000 0.000 -0.000 3/13608 430.0 1.196 0.719 0.489 0.000 0.000 -0.000 3/13608 440.0 1.169 0.703 0.478 0.000 0.000 -0.000 3/13608 450.0 1.144 0.687 0.468 0.000 0.000 -0.000 3/13608 460.0 1.120 0.672 0.457 0.000 0.000 -0.000 3/13608 470.0 1.096 0.658 0.448 0.000 0.000 -0.000 3/13608 480.0 1.074 0.644 0.438 0.000 0.000 -0.000 3/13608 490.0 1.053 0.631 0.430 0.000 0.000 -0.000 3/13608 500.0 1.032 0.619 0.421 0.000 0.000 -0.000 3/13608 510.0 1.012 0.607 0.413 0.000 0.000 -0.000 3/13608 520.0 0.993 0.595 0.405 0.000 0.000 -0.000 3/13608 530.0 0.975 0.584 0.397 0.000 0.000 -0.000 3/13608 540.0 0.957 0.573 0.390 0.000 0.000 -0.000 3/13608 550.0 0.940 0.562 0.383 0.000 0.000 -0.000 3/13608 560.0 0.924 0.552 0.376 0.000 0.000 -0.000 3/13608 570.0 0.908 0.543 0.369 0.000 0.000 -0.000 3/13608 580.0 0.892 0.533 0.363 0.000 0.000 -0.000 3/13608 590.0 0.877 0.524 0.357 0.000 0.000 -0.000 3/13608 600.0 0.863 0.516 0.351 0.000 0.000 -0.000 3/13608 610.0 0.849 0.507 0.345 0.000 0.000 -0.000 3/13608 620.0 0.836 0.499 0.340 0.000 0.000 -0.000 3/13608 630.0 0.823 0.491 0.334 0.000 0.000 -0.000 3/13608 640.0 0.810 0.484 0.329 0.000 0.000 -0.000 3/13608 650.0 0.798 0.476 0.324 0.000 0.000 -0.000 3/13608 660.0 0.786 0.469 0.319 0.000 0.000 -0.000 3/13608 670.0 0.774 0.462 0.315 0.000 0.000 -0.000 3/13608 680.0 0.763 0.455 0.310 0.000 0.000 -0.000 3/13608 690.0 0.752 0.449 0.305 0.000 0.000 -0.000 3/13608 700.0 0.742 0.442 0.301 0.000 0.000 -0.000 3/13608 710.0 0.731 0.436 0.297 0.000 0.000 -0.000 3/13608 720.0 0.721 0.430 0.293 0.000 0.000 -0.000 3/13608 730.0 0.712 0.424 0.289 0.000 0.000 -0.000 3/13608 740.0 0.702 0.418 0.285 0.000 0.000 -0.000 3/13608 750.0 0.693 0.413 0.281 0.000 0.000 -0.000 3/13608 760.0 0.684 0.407 0.277 0.000 0.000 -0.000 3/13608 770.0 0.675 0.402 0.274 0.000 0.000 -0.000 3/13608 780.0 0.667 0.397 0.270 0.000 0.000 -0.000 3/13608 790.0 0.658 0.392 0.267 0.000 0.000 -0.000 3/13608 800.0 0.650 0.387 0.264 0.000 0.000 -0.000 3/13608 810.0 0.642 0.382 0.260 0.000 0.000 -0.000 3/13608 820.0 0.635 0.378 0.257 0.000 0.000 -0.000 3/13608 830.0 0.627 0.373 0.254 0.000 0.000 -0.000 3/13608 840.0 0.620 0.369 0.251 0.000 0.000 -0.000 3/13608 850.0 0.612 0.364 0.248 0.000 0.000 -0.000 3/13608 860.0 0.605 0.360 0.245 0.000 0.000 -0.000 3/13608 870.0 0.599 0.356 0.243 0.000 0.000 -0.000 3/13608 880.0 0.592 0.352 0.240 0.000 0.000 -0.000 3/13608 890.0 0.585 0.348 0.237 0.000 0.000 -0.000 3/13608 900.0 0.579 0.344 0.234 0.000 0.000 -0.000 3/13608 910.0 0.572 0.340 0.232 0.000 0.000 -0.000 3/13608 920.0 0.566 0.337 0.229 0.000 0.000 -0.000 3/13608 930.0 0.560 0.333 0.227 0.000 0.000 -0.000 3/13608 940.0 0.554 0.330 0.225 0.000 0.000 -0.000 3/13608 950.0 0.549 0.326 0.222 0.000 0.000 -0.000 3/13608 960.0 0.543 0.323 0.220 0.000 0.000 -0.000 3/13608 970.0 0.537 0.319 0.218 0.000 0.000 -0.000 3/13608 980.0 0.532 0.316 0.215 0.000 0.000 -0.000 3/13608 990.0 0.527 0.313 0.213 0.000 0.000 -0.000 3/13608 1000.0 0.522 0.310 0.211 0.000 0.000 -0.000 3/13608 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:12:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|