----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:43:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.247025030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.231970764999999 3.685368180000000 c 0.000000000000000 -5.231970764999999 3.685368180000000 Atomic positions (fractional): *1 Ge 0.75000000000000 0.76044880672548 0.31146224893085 72.640 2 Ge 0.25000000000000 0.31146224893085 0.76044880672548 72.640 *3 Se 0.25000000000000 0.26271455220568 0.11429668243776 78.960 4 Se 0.75000000000000 0.11429668243775 0.26271455220568 78.960 *5 Se 0.25000000000000 0.70233526129912 0.83929855468631 78.960 6 Se 0.75000000000000 0.83929855468631 0.70233526129912 78.960 *7 Se 0.44119352782050 0.13686806586694 0.57161358009771 78.960 8 Se 0.55880647217950 0.57161358009771 0.13686806586694 78.960 9 Se 0.05880647217950 0.13686806586694 0.57161358009771 78.960 10 Se 0.94119352782050 0.57161358009771 0.13686806586694 78.960 *11 Sr 0.25000000000000 0.74762569472619 0.36318589832966 87.620 12 Sr 0.75000000000000 0.36318589832966 0.74762569472619 87.620 *13 Sr 0.50000000000000 0.00073448436484 0.00073448436484 87.620 14 Sr 0.00000000000000 0.00073448436484 0.00073448436484 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.247025030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.463941529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.370736360000000 Atomic positions (fractional): *1 Ge 0.75000000000000 0.72449327889732 0.03595552782816 72.640 > 1 2 Ge 0.25000000000000 0.27550672110268 0.03595552782816 72.640 > 2 3 Ge 0.75000000000000 0.22449327889732 0.53595552782816 72.640 > 1 4 Ge 0.25000000000000 0.77550672110268 0.53595552782816 72.640 > 2 *5 Se 0.25000000000000 0.57420893488396 0.68850561732172 78.960 > 3 6 Se 0.75000000000000 0.42579106511604 0.68850561732172 78.960 > 4 *7 Se 0.25000000000000 0.43151835330640 0.27081690799272 78.960 > 5 8 Se 0.75000000000000 0.56848164669360 0.27081690799272 78.960 > 6 *9 Se 0.44119352782050 0.28262724288462 0.85424082298233 78.960 > 7 10 Se 0.55880647217950 0.71737275711538 0.85424082298233 78.960 > 8 11 Se 0.05880647217950 0.28262724288462 0.85424082298233 78.960 > 9 12 Se 0.94119352782050 0.71737275711538 0.85424082298233 78.960 > 10 13 Se 0.25000000000000 0.07420893488396 0.18850561732172 78.960 > 3 14 Se 0.75000000000000 0.92579106511604 0.18850561732172 78.960 > 4 15 Se 0.25000000000000 0.93151835330640 0.77081690799272 78.960 > 5 16 Se 0.75000000000000 0.06848164669359 0.77081690799272 78.960 > 6 17 Se 0.44119352782050 0.78262724288462 0.35424082298233 78.960 > 7 18 Se 0.55880647217950 0.21737275711538 0.35424082298233 78.960 > 8 19 Se 0.05880647217950 0.78262724288462 0.35424082298233 78.960 > 9 20 Se 0.94119352782050 0.21737275711538 0.35424082298233 78.960 > 10 *21 Sr 0.25000000000000 0.69221989819826 0.05540579652792 87.620 > 11 22 Sr 0.75000000000000 0.30778010180174 0.05540579652792 87.620 > 12 *23 Sr 0.50000000000000 0.50000000000000 0.50073448436484 87.620 > 13 24 Sr 0.00000000000000 0.50000000000000 0.50073448436484 87.620 > 14 25 Sr 0.25000000000000 0.19221989819826 0.55540579652792 87.620 > 11 26 Sr 0.75000000000000 0.80778010180174 0.55540579652792 87.620 > 12 27 Sr 0.50000000000000 0.00000000000000 0.00073448436484 87.620 > 13 28 Sr 0.00000000000000 0.00000000000000 0.00073448436484 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.494050059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.463941529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741472720000001 Atomic positions (fractional): *1 Ge 0.37500000000000 0.72449327889732 0.01797776391408 72.640 > 1 2 Ge 0.87500000000000 0.72449327889732 0.01797776391408 72.640 > 1 3 Ge 0.37500000000000 0.72449327889732 0.51797776391408 72.640 > 1 4 Ge 0.87500000000000 0.72449327889732 0.51797776391408 72.640 > 1 5 Ge 0.12500000000000 0.27550672110268 0.01797776391408 72.640 > 2 6 Ge 0.62500000000000 0.27550672110268 0.01797776391408 72.640 > 2 7 Ge 0.12500000000000 0.27550672110268 0.51797776391408 72.640 > 2 8 Ge 0.62500000000000 0.27550672110268 0.51797776391408 72.640 > 2 9 Ge 0.37500000000000 0.22449327889732 0.26797776391408 72.640 > 1 10 Ge 0.87500000000000 0.22449327889732 0.26797776391408 72.640 > 1 11 Ge 0.37500000000000 0.22449327889732 0.76797776391408 72.640 > 1 12 Ge 0.87500000000000 0.22449327889732 0.76797776391408 72.640 > 1 13 Ge 0.12500000000000 0.77550672110268 0.26797776391408 72.640 > 2 14 Ge 0.62500000000000 0.77550672110268 0.26797776391408 72.640 > 2 15 Ge 0.12500000000000 0.77550672110268 0.76797776391408 72.640 > 2 16 Ge 0.62500000000000 0.77550672110268 0.76797776391408 72.640 > 2 *17 Se 0.12500000000000 0.57420893488396 0.34425280866086 78.960 > 3 18 Se 0.62500000000000 0.57420893488396 0.34425280866086 78.960 > 3 19 Se 0.12500000000000 0.57420893488396 0.84425280866086 78.960 > 3 20 Se 0.62500000000000 0.57420893488396 0.84425280866086 78.960 > 3 21 Se 0.37500000000000 0.42579106511604 0.34425280866086 78.960 > 4 22 Se 0.87500000000000 0.42579106511604 0.34425280866086 78.960 > 4 23 Se 0.37500000000000 0.42579106511604 0.84425280866086 78.960 > 4 24 Se 0.87500000000000 0.42579106511604 0.84425280866086 78.960 > 4 *25 Se 0.12500000000000 0.43151835330640 0.13540845399636 78.960 > 5 26 Se 0.62500000000000 0.43151835330640 0.13540845399636 78.960 > 5 27 Se 0.12500000000000 0.43151835330640 0.63540845399636 78.960 > 5 28 Se 0.62500000000000 0.43151835330640 0.63540845399636 78.960 > 5 29 Se 0.37500000000000 0.56848164669360 0.13540845399636 78.960 > 6 30 Se 0.87500000000000 0.56848164669360 0.13540845399636 78.960 > 6 31 Se 0.37500000000000 0.56848164669360 0.63540845399636 78.960 > 6 32 Se 0.87500000000000 0.56848164669360 0.63540845399636 78.960 > 6 *33 Se 0.22059676391025 0.28262724288462 0.42712041149116 78.960 > 7 34 Se 0.72059676391025 0.28262724288462 0.42712041149116 78.960 > 7 35 Se 0.22059676391025 0.28262724288462 0.92712041149116 78.960 > 7 36 Se 0.72059676391025 0.28262724288462 0.92712041149116 78.960 > 7 37 Se 0.27940323608975 0.71737275711538 0.42712041149116 78.960 > 8 38 Se 0.77940323608975 0.71737275711538 0.42712041149116 78.960 > 8 39 Se 0.27940323608975 0.71737275711538 0.92712041149116 78.960 > 8 40 Se 0.77940323608975 0.71737275711538 0.92712041149116 78.960 > 8 41 Se 0.02940323608975 0.28262724288462 0.42712041149116 78.960 > 9 42 Se 0.52940323608975 0.28262724288462 0.42712041149116 78.960 > 9 43 Se 0.02940323608975 0.28262724288462 0.92712041149116 78.960 > 9 44 Se 0.52940323608975 0.28262724288462 0.92712041149116 78.960 > 9 45 Se 0.47059676391025 0.71737275711538 0.42712041149116 78.960 > 10 46 Se 0.97059676391025 0.71737275711538 0.42712041149116 78.960 > 10 47 Se 0.47059676391025 0.71737275711538 0.92712041149116 78.960 > 10 48 Se 0.97059676391025 0.71737275711538 0.92712041149116 78.960 > 10 49 Se 0.12500000000000 0.07420893488396 0.09425280866086 78.960 > 3 50 Se 0.62500000000000 0.07420893488396 0.09425280866086 78.960 > 3 51 Se 0.12500000000000 0.07420893488396 0.59425280866086 78.960 > 3 52 Se 0.62500000000000 0.07420893488396 0.59425280866086 78.960 > 3 53 Se 0.37500000000000 0.92579106511604 0.09425280866086 78.960 > 4 54 Se 0.87500000000000 0.92579106511604 0.09425280866086 78.960 > 4 55 Se 0.37500000000000 0.92579106511604 0.59425280866086 78.960 > 4 56 Se 0.87500000000000 0.92579106511604 0.59425280866086 78.960 > 4 57 Se 0.12500000000000 0.93151835330640 0.38540845399636 78.960 > 5 58 Se 0.62500000000000 0.93151835330640 0.38540845399636 78.960 > 5 59 Se 0.12500000000000 0.93151835330640 0.88540845399636 78.960 > 5 60 Se 0.62500000000000 0.93151835330640 0.88540845399636 78.960 > 5 61 Se 0.37500000000000 0.06848164669359 0.38540845399636 78.960 > 6 62 Se 0.87500000000000 0.06848164669359 0.38540845399636 78.960 > 6 63 Se 0.37500000000000 0.06848164669359 0.88540845399636 78.960 > 6 64 Se 0.87500000000000 0.06848164669359 0.88540845399636 78.960 > 6 65 Se 0.22059676391025 0.78262724288462 0.17712041149116 78.960 > 7 66 Se 0.72059676391025 0.78262724288462 0.17712041149116 78.960 > 7 67 Se 0.22059676391025 0.78262724288462 0.67712041149116 78.960 > 7 68 Se 0.72059676391025 0.78262724288462 0.67712041149116 78.960 > 7 69 Se 0.27940323608975 0.21737275711538 0.17712041149116 78.960 > 8 70 Se 0.77940323608975 0.21737275711538 0.17712041149116 78.960 > 8 71 Se 0.27940323608975 0.21737275711538 0.67712041149116 78.960 > 8 72 Se 0.77940323608975 0.21737275711538 0.67712041149116 78.960 > 8 73 Se 0.02940323608975 0.78262724288462 0.17712041149116 78.960 > 9 74 Se 0.52940323608975 0.78262724288462 0.17712041149116 78.960 > 9 75 Se 0.02940323608975 0.78262724288462 0.67712041149116 78.960 > 9 76 Se 0.52940323608975 0.78262724288462 0.67712041149116 78.960 > 9 77 Se 0.47059676391025 0.21737275711538 0.17712041149116 78.960 > 10 78 Se 0.97059676391025 0.21737275711538 0.17712041149116 78.960 > 10 79 Se 0.47059676391025 0.21737275711538 0.67712041149116 78.960 > 10 80 Se 0.97059676391025 0.21737275711538 0.67712041149116 78.960 > 10 *81 Sr 0.12500000000000 0.69221989819826 0.02770289826396 87.620 > 11 82 Sr 0.62500000000000 0.69221989819826 0.02770289826396 87.620 > 11 83 Sr 0.12500000000000 0.69221989819826 0.52770289826396 87.620 > 11 84 Sr 0.62500000000000 0.69221989819826 0.52770289826396 87.620 > 11 85 Sr 0.37500000000000 0.30778010180174 0.02770289826396 87.620 > 12 86 Sr 0.87500000000000 0.30778010180174 0.02770289826396 87.620 > 12 87 Sr 0.37500000000000 0.30778010180174 0.52770289826396 87.620 > 12 88 Sr 0.87500000000000 0.30778010180174 0.52770289826396 87.620 > 12 *89 Sr 0.25000000000000 0.50000000000000 0.25036724218242 87.620 > 13 90 Sr 0.75000000000000 0.50000000000000 0.25036724218242 87.620 > 13 91 Sr 0.25000000000000 0.50000000000000 0.75036724218242 87.620 > 13 92 Sr 0.75000000000000 0.50000000000000 0.75036724218242 87.620 > 13 93 Sr 0.00000000000000 0.50000000000000 0.25036724218242 87.620 > 14 94 Sr 0.50000000000000 0.50000000000000 0.25036724218242 87.620 > 14 95 Sr 0.00000000000000 0.50000000000000 0.75036724218242 87.620 > 14 96 Sr 0.50000000000000 0.50000000000000 0.75036724218242 87.620 > 14 97 Sr 0.12500000000000 0.19221989819826 0.27770289826396 87.620 > 11 98 Sr 0.62500000000000 0.19221989819826 0.27770289826396 87.620 > 11 99 Sr 0.12500000000000 0.19221989819826 0.77770289826396 87.620 > 11 100 Sr 0.62500000000000 0.19221989819826 0.77770289826396 87.620 > 11 101 Sr 0.37500000000000 0.80778010180174 0.27770289826396 87.620 > 12 102 Sr 0.87500000000000 0.80778010180174 0.27770289826396 87.620 > 12 103 Sr 0.37500000000000 0.80778010180174 0.77770289826396 87.620 > 12 104 Sr 0.87500000000000 0.80778010180174 0.77770289826396 87.620 > 12 105 Sr 0.25000000000000 0.00000000000000 0.00036724218242 87.620 > 13 106 Sr 0.75000000000000 0.00000000000000 0.00036724218242 87.620 > 13 107 Sr 0.25000000000000 0.00000000000000 0.50036724218242 87.620 > 13 108 Sr 0.75000000000000 0.00000000000000 0.50036724218242 87.620 > 13 109 Sr 0.00000000000000 0.00000000000000 0.00036724218242 87.620 > 14 110 Sr 0.50000000000000 0.00000000000000 0.00036724218242 87.620 > 14 111 Sr 0.00000000000000 0.00000000000000 0.50036724218242 87.620 > 14 112 Sr 0.50000000000000 0.00000000000000 0.50036724218242 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5775114 0.0000000 0.0000000 0.0000000 6.2967802 0.0000000 0.0000000 0.0000000 6.8232114 -------------------------- Born effective charges -------------------------- 1 Ge 2.6083553 0.0000000 0.0000000 0.0000000 2.5278841 0.0677327 0.0000000 -0.2969263 2.7674817 2 Ge 2.6083553 0.0000000 0.0000000 0.0000000 2.5278841 -0.0677327 0.0000000 0.2969263 2.7674817 3 Se -1.8828719 0.0000000 0.0000000 0.0000000 -2.0665485 -0.2852604 0.0000000 -0.3189674 -2.3756058 4 Se -1.8828719 0.0000000 0.0000000 0.0000000 -2.0665485 0.2852604 0.0000000 0.3189674 -2.3756058 5 Se -1.6884790 0.0000000 0.0000000 0.0000000 -2.1736874 0.0244025 0.0000000 -0.0619266 -1.6655292 6 Se -1.6884790 0.0000000 0.0000000 0.0000000 -2.1736874 -0.0244025 0.0000000 0.0619266 -1.6655292 7 Se -2.0609331 0.0711708 0.0390558 0.0734500 -1.5838786 0.2457777 0.0036658 0.1473771 -2.0485465 8 Se -2.0609331 0.0711708 -0.0390558 0.0734500 -1.5838786 -0.2457777 -0.0036658 -0.1473771 -2.0485465 9 Se -2.0609331 -0.0711708 -0.0390558 -0.0734500 -1.5838786 0.2457777 -0.0036658 0.1473771 -2.0485465 10 Se -2.0609331 -0.0711708 0.0390558 -0.0734500 -1.5838786 -0.2457777 0.0036658 -0.1473771 -2.0485465 11 Sr 2.3122573 0.0000000 0.0000000 0.0000000 2.2738128 -0.2601287 0.0000000 0.1417452 3.1685927 12 Sr 2.3122573 0.0000000 0.0000000 0.0000000 2.2738128 0.2601287 0.0000000 -0.1417452 3.1685927 13 Sr 2.7726047 -0.3749505 0.0000000 -0.0560165 2.6062963 0.0000000 0.0000000 0.0000000 2.2021537 14 Sr 2.7726047 0.3749505 0.0000000 0.0560165 2.6062963 0.0000000 0.0000000 0.0000000 2.2021537 ---------------------------------------------------------------------------- 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: 1861 Number of blocks in projector: 1861 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: 452 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 251 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 251 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 251 Use standard eigh solver. Tree of FC basis block matrices: - (1861, 1827), data: False |-- (251, 245), data: True |-- (251, 245), data: True |-- (251, 245), data: True |-- (324, 322), data: True |-- (332, 328), data: True |-- (452, 442), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.083 Solver_block: 200 / 480 - Time: 2.918 Solver_block: 300 / 480 - Time: 2.942 Solver_block: 400 / 480 - Time: 2.942 Solver_block: 480 / 480 - Time: 2.372 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.340 --------------------------------- 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: 1861 Number of blocks in projector: 1861 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: 452 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 251 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 251 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 251 Use standard eigh solver. Tree of FC basis block matrices: - (1861, 1827), data: False |-- (251, 245), data: True |-- (251, 245), data: True |-- (251, 245), data: True |-- (324, 322), data: True |-- (332, 328), data: True |-- (452, 442), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:43:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:43:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.247025030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.231970764999999 3.685368180000000 c 0.000000000000000 -5.231970764999999 3.685368180000000 Atomic positions (fractional): 1 Ge 0.75000000000000 0.76044880672548 0.31146224893085 72.640 2 Ge 0.25000000000000 0.31146224893085 0.76044880672548 72.640 3 Se 0.25000000000000 0.26271455220568 0.11429668243776 78.960 4 Se 0.75000000000000 0.11429668243775 0.26271455220568 78.960 5 Se 0.25000000000000 0.70233526129912 0.83929855468631 78.960 6 Se 0.75000000000000 0.83929855468631 0.70233526129912 78.960 7 Se 0.44119352782050 0.13686806586694 0.57161358009771 78.960 8 Se 0.55880647217950 0.57161358009771 0.13686806586694 78.960 9 Se 0.05880647217950 0.13686806586694 0.57161358009771 78.960 10 Se 0.94119352782050 0.57161358009771 0.13686806586694 78.960 11 Sr 0.25000000000000 0.74762569472619 0.36318589832966 87.620 12 Sr 0.75000000000000 0.36318589832966 0.74762569472619 87.620 13 Sr 0.50000000000000 0.00073448436484 0.00073448436484 87.620 14 Sr 0.00000000000000 0.00073448436484 0.00073448436484 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.494050059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.463941529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741472720000001 Atomic positions (fractional): 1 Ge 0.37500000000000 0.72449327889732 0.01797776391408 72.640 > 1 2 Ge 0.87500000000000 0.72449327889732 0.01797776391408 72.640 > 1 3 Ge 0.37500000000000 0.72449327889732 0.51797776391408 72.640 > 1 4 Ge 0.87500000000000 0.72449327889732 0.51797776391408 72.640 > 1 5 Ge 0.12500000000000 0.27550672110268 0.01797776391408 72.640 > 5 6 Ge 0.62500000000000 0.27550672110268 0.01797776391408 72.640 > 5 7 Ge 0.12500000000000 0.27550672110268 0.51797776391408 72.640 > 5 8 Ge 0.62500000000000 0.27550672110268 0.51797776391408 72.640 > 5 9 Ge 0.37500000000000 0.22449327889732 0.26797776391408 72.640 > 1 10 Ge 0.87500000000000 0.22449327889732 0.26797776391408 72.640 > 1 11 Ge 0.37500000000000 0.22449327889732 0.76797776391408 72.640 > 1 12 Ge 0.87500000000000 0.22449327889732 0.76797776391408 72.640 > 1 13 Ge 0.12500000000000 0.77550672110268 0.26797776391408 72.640 > 5 14 Ge 0.62500000000000 0.77550672110268 0.26797776391408 72.640 > 5 15 Ge 0.12500000000000 0.77550672110268 0.76797776391408 72.640 > 5 16 Ge 0.62500000000000 0.77550672110268 0.76797776391408 72.640 > 5 17 Se 0.12500000000000 0.57420893488396 0.34425280866086 78.960 > 17 18 Se 0.62500000000000 0.57420893488396 0.34425280866086 78.960 > 17 19 Se 0.12500000000000 0.57420893488396 0.84425280866086 78.960 > 17 20 Se 0.62500000000000 0.57420893488396 0.84425280866086 78.960 > 17 21 Se 0.37500000000000 0.42579106511604 0.34425280866086 78.960 > 21 22 Se 0.87500000000000 0.42579106511604 0.34425280866086 78.960 > 21 23 Se 0.37500000000000 0.42579106511604 0.84425280866086 78.960 > 21 24 Se 0.87500000000000 0.42579106511604 0.84425280866086 78.960 > 21 25 Se 0.12500000000000 0.43151835330640 0.13540845399636 78.960 > 25 26 Se 0.62500000000000 0.43151835330640 0.13540845399636 78.960 > 25 27 Se 0.12500000000000 0.43151835330640 0.63540845399636 78.960 > 25 28 Se 0.62500000000000 0.43151835330640 0.63540845399636 78.960 > 25 29 Se 0.37500000000000 0.56848164669360 0.13540845399636 78.960 > 29 30 Se 0.87500000000000 0.56848164669360 0.13540845399636 78.960 > 29 31 Se 0.37500000000000 0.56848164669360 0.63540845399636 78.960 > 29 32 Se 0.87500000000000 0.56848164669360 0.63540845399636 78.960 > 29 33 Se 0.22059676391025 0.28262724288462 0.42712041149116 78.960 > 33 34 Se 0.72059676391025 0.28262724288462 0.42712041149116 78.960 > 33 35 Se 0.22059676391025 0.28262724288462 0.92712041149116 78.960 > 33 36 Se 0.72059676391025 0.28262724288462 0.92712041149116 78.960 > 33 37 Se 0.27940323608975 0.71737275711538 0.42712041149116 78.960 > 37 38 Se 0.77940323608975 0.71737275711538 0.42712041149116 78.960 > 37 39 Se 0.27940323608975 0.71737275711538 0.92712041149116 78.960 > 37 40 Se 0.77940323608975 0.71737275711538 0.92712041149116 78.960 > 37 41 Se 0.02940323608975 0.28262724288462 0.42712041149116 78.960 > 41 42 Se 0.52940323608975 0.28262724288462 0.42712041149116 78.960 > 41 43 Se 0.02940323608975 0.28262724288462 0.92712041149116 78.960 > 41 44 Se 0.52940323608975 0.28262724288462 0.92712041149116 78.960 > 41 45 Se 0.47059676391025 0.71737275711538 0.42712041149116 78.960 > 45 46 Se 0.97059676391025 0.71737275711538 0.42712041149116 78.960 > 45 47 Se 0.47059676391025 0.71737275711538 0.92712041149116 78.960 > 45 48 Se 0.97059676391025 0.71737275711538 0.92712041149116 78.960 > 45 49 Se 0.12500000000000 0.07420893488396 0.09425280866086 78.960 > 17 50 Se 0.62500000000000 0.07420893488396 0.09425280866086 78.960 > 17 51 Se 0.12500000000000 0.07420893488396 0.59425280866086 78.960 > 17 52 Se 0.62500000000000 0.07420893488396 0.59425280866086 78.960 > 17 53 Se 0.37500000000000 0.92579106511604 0.09425280866086 78.960 > 21 54 Se 0.87500000000000 0.92579106511604 0.09425280866086 78.960 > 21 55 Se 0.37500000000000 0.92579106511604 0.59425280866086 78.960 > 21 56 Se 0.87500000000000 0.92579106511604 0.59425280866086 78.960 > 21 57 Se 0.12500000000000 0.93151835330640 0.38540845399636 78.960 > 25 58 Se 0.62500000000000 0.93151835330640 0.38540845399636 78.960 > 25 59 Se 0.12500000000000 0.93151835330640 0.88540845399636 78.960 > 25 60 Se 0.62500000000000 0.93151835330640 0.88540845399636 78.960 > 25 61 Se 0.37500000000000 0.06848164669359 0.38540845399636 78.960 > 29 62 Se 0.87500000000000 0.06848164669359 0.38540845399636 78.960 > 29 63 Se 0.37500000000000 0.06848164669359 0.88540845399636 78.960 > 29 64 Se 0.87500000000000 0.06848164669359 0.88540845399636 78.960 > 29 65 Se 0.22059676391025 0.78262724288462 0.17712041149116 78.960 > 33 66 Se 0.72059676391025 0.78262724288462 0.17712041149116 78.960 > 33 67 Se 0.22059676391025 0.78262724288462 0.67712041149116 78.960 > 33 68 Se 0.72059676391025 0.78262724288462 0.67712041149116 78.960 > 33 69 Se 0.27940323608975 0.21737275711538 0.17712041149116 78.960 > 37 70 Se 0.77940323608975 0.21737275711538 0.17712041149116 78.960 > 37 71 Se 0.27940323608975 0.21737275711538 0.67712041149116 78.960 > 37 72 Se 0.77940323608975 0.21737275711538 0.67712041149116 78.960 > 37 73 Se 0.02940323608975 0.78262724288462 0.17712041149116 78.960 > 41 74 Se 0.52940323608975 0.78262724288462 0.17712041149116 78.960 > 41 75 Se 0.02940323608975 0.78262724288462 0.67712041149116 78.960 > 41 76 Se 0.52940323608975 0.78262724288462 0.67712041149116 78.960 > 41 77 Se 0.47059676391025 0.21737275711538 0.17712041149116 78.960 > 45 78 Se 0.97059676391025 0.21737275711538 0.17712041149116 78.960 > 45 79 Se 0.47059676391025 0.21737275711538 0.67712041149116 78.960 > 45 80 Se 0.97059676391025 0.21737275711538 0.67712041149116 78.960 > 45 81 Sr 0.12500000000000 0.69221989819826 0.02770289826396 87.620 > 81 82 Sr 0.62500000000000 0.69221989819826 0.02770289826396 87.620 > 81 83 Sr 0.12500000000000 0.69221989819826 0.52770289826396 87.620 > 81 84 Sr 0.62500000000000 0.69221989819826 0.52770289826396 87.620 > 81 85 Sr 0.37500000000000 0.30778010180174 0.02770289826396 87.620 > 85 86 Sr 0.87500000000000 0.30778010180174 0.02770289826396 87.620 > 85 87 Sr 0.37500000000000 0.30778010180174 0.52770289826396 87.620 > 85 88 Sr 0.87500000000000 0.30778010180174 0.52770289826396 87.620 > 85 89 Sr 0.25000000000000 0.50000000000000 0.25036724218242 87.620 > 89 90 Sr 0.75000000000000 0.50000000000000 0.25036724218242 87.620 > 89 91 Sr 0.25000000000000 0.50000000000000 0.75036724218242 87.620 > 89 92 Sr 0.75000000000000 0.50000000000000 0.75036724218242 87.620 > 89 93 Sr 0.00000000000000 0.50000000000000 0.25036724218242 87.620 > 93 94 Sr 0.50000000000000 0.50000000000000 0.25036724218242 87.620 > 93 95 Sr 0.00000000000000 0.50000000000000 0.75036724218242 87.620 > 93 96 Sr 0.50000000000000 0.50000000000000 0.75036724218242 87.620 > 93 97 Sr 0.12500000000000 0.19221989819826 0.27770289826396 87.620 > 81 98 Sr 0.62500000000000 0.19221989819826 0.27770289826396 87.620 > 81 99 Sr 0.12500000000000 0.19221989819826 0.77770289826396 87.620 > 81 100 Sr 0.62500000000000 0.19221989819826 0.77770289826396 87.620 > 81 101 Sr 0.37500000000000 0.80778010180174 0.27770289826396 87.620 > 85 102 Sr 0.87500000000000 0.80778010180174 0.27770289826396 87.620 > 85 103 Sr 0.37500000000000 0.80778010180174 0.77770289826396 87.620 > 85 104 Sr 0.87500000000000 0.80778010180174 0.77770289826396 87.620 > 85 105 Sr 0.25000000000000 0.00000000000000 0.00036724218242 87.620 > 89 106 Sr 0.75000000000000 0.00000000000000 0.00036724218242 87.620 > 89 107 Sr 0.25000000000000 0.00000000000000 0.50036724218242 87.620 > 89 108 Sr 0.75000000000000 0.00000000000000 0.50036724218242 87.620 > 89 109 Sr 0.00000000000000 0.00000000000000 0.00036724218242 87.620 > 93 110 Sr 0.50000000000000 0.00000000000000 0.00036724218242 87.620 > 93 111 Sr 0.00000000000000 0.00000000000000 0.50036724218242 87.620 > 93 112 Sr 0.50000000000000 0.00000000000000 0.50036724218242 87.620 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5775114 0.0000000 0.0000000 0.0000000 6.2967802 0.0000000 0.0000000 0.0000000 6.8232114 -------------------------- Born effective charges -------------------------- 1 Ge 2.6083553 0.0000000 0.0000000 0.0000000 2.5278841 0.0677327 0.0000000 -0.2969263 2.7674817 2 Ge 2.6083553 0.0000000 0.0000000 0.0000000 2.5278841 -0.0677327 0.0000000 0.2969263 2.7674817 3 Se -1.8828719 0.0000000 0.0000000 0.0000000 -2.0665485 -0.2852604 0.0000000 -0.3189674 -2.3756058 4 Se -1.8828719 0.0000000 0.0000000 0.0000000 -2.0665485 0.2852604 0.0000000 0.3189674 -2.3756058 5 Se -1.6884790 0.0000000 0.0000000 0.0000000 -2.1736874 0.0244025 0.0000000 -0.0619266 -1.6655292 6 Se -1.6884790 0.0000000 0.0000000 0.0000000 -2.1736874 -0.0244025 0.0000000 0.0619266 -1.6655292 7 Se -2.0609331 0.0711708 0.0390558 0.0734500 -1.5838786 0.2457777 0.0036658 0.1473771 -2.0485465 8 Se -2.0609331 0.0711708 -0.0390558 0.0734500 -1.5838786 -0.2457777 -0.0036658 -0.1473771 -2.0485465 9 Se -2.0609331 -0.0711708 -0.0390558 -0.0734500 -1.5838786 0.2457777 -0.0036658 0.1473771 -2.0485465 10 Se -2.0609331 -0.0711708 0.0390558 -0.0734500 -1.5838786 -0.2457777 0.0036658 -0.1473771 -2.0485465 11 Sr 2.3122573 0.0000000 0.0000000 0.0000000 2.2738128 -0.2601287 0.0000000 0.1417452 3.1685927 12 Sr 2.3122573 0.0000000 0.0000000 0.0000000 2.2738128 0.2601287 0.0000000 -0.1417452 3.1685927 13 Sr 2.7726047 -0.3749505 0.0000000 -0.0560165 2.6062963 0.0000000 0.0000000 0.0000000 2.2021537 14 Sr 2.7726047 0.3749505 0.0000000 0.0560165 2.6062963 0.0000000 0.0000000 0.0000000 2.2021537 ---------------------------------------------------------------------------- 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[ 17, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:44:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:44:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.247025030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.231970764999999 3.685368180000000 c 0.000000000000000 -5.231970764999999 3.685368180000000 Atomic positions (fractional): 1 Ge 0.75000000000000 0.76044880672548 0.31146224893085 72.640 2 Ge 0.25000000000000 0.31146224893085 0.76044880672548 72.640 3 Se 0.25000000000000 0.26271455220568 0.11429668243776 78.960 4 Se 0.75000000000000 0.11429668243775 0.26271455220568 78.960 5 Se 0.25000000000000 0.70233526129912 0.83929855468631 78.960 6 Se 0.75000000000000 0.83929855468631 0.70233526129912 78.960 7 Se 0.44119352782050 0.13686806586694 0.57161358009771 78.960 8 Se 0.55880647217950 0.57161358009771 0.13686806586694 78.960 9 Se 0.05880647217950 0.13686806586694 0.57161358009771 78.960 10 Se 0.94119352782050 0.57161358009771 0.13686806586694 78.960 11 Sr 0.25000000000000 0.74762569472619 0.36318589832966 87.620 12 Sr 0.75000000000000 0.36318589832966 0.74762569472619 87.620 13 Sr 0.50000000000000 0.00073448436484 0.00073448436484 87.620 14 Sr 0.00000000000000 0.00073448436484 0.00073448436484 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.494050059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.463941529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.741472720000001 Atomic positions (fractional): 1 Ge 0.37500000000000 0.72449327889732 0.01797776391408 72.640 > 1 2 Ge 0.87500000000000 0.72449327889732 0.01797776391408 72.640 > 1 3 Ge 0.37500000000000 0.72449327889732 0.51797776391408 72.640 > 1 4 Ge 0.87500000000000 0.72449327889732 0.51797776391408 72.640 > 1 5 Ge 0.12500000000000 0.27550672110268 0.01797776391408 72.640 > 5 6 Ge 0.62500000000000 0.27550672110268 0.01797776391408 72.640 > 5 7 Ge 0.12500000000000 0.27550672110268 0.51797776391408 72.640 > 5 8 Ge 0.62500000000000 0.27550672110268 0.51797776391408 72.640 > 5 9 Ge 0.37500000000000 0.22449327889732 0.26797776391408 72.640 > 1 10 Ge 0.87500000000000 0.22449327889732 0.26797776391408 72.640 > 1 11 Ge 0.37500000000000 0.22449327889732 0.76797776391408 72.640 > 1 12 Ge 0.87500000000000 0.22449327889732 0.76797776391408 72.640 > 1 13 Ge 0.12500000000000 0.77550672110268 0.26797776391408 72.640 > 5 14 Ge 0.62500000000000 0.77550672110268 0.26797776391408 72.640 > 5 15 Ge 0.12500000000000 0.77550672110268 0.76797776391408 72.640 > 5 16 Ge 0.62500000000000 0.77550672110268 0.76797776391408 72.640 > 5 17 Se 0.12500000000000 0.57420893488396 0.34425280866086 78.960 > 17 18 Se 0.62500000000000 0.57420893488396 0.34425280866086 78.960 > 17 19 Se 0.12500000000000 0.57420893488396 0.84425280866086 78.960 > 17 20 Se 0.62500000000000 0.57420893488396 0.84425280866086 78.960 > 17 21 Se 0.37500000000000 0.42579106511604 0.34425280866086 78.960 > 21 22 Se 0.87500000000000 0.42579106511604 0.34425280866086 78.960 > 21 23 Se 0.37500000000000 0.42579106511604 0.84425280866086 78.960 > 21 24 Se 0.87500000000000 0.42579106511604 0.84425280866086 78.960 > 21 25 Se 0.12500000000000 0.43151835330640 0.13540845399636 78.960 > 25 26 Se 0.62500000000000 0.43151835330640 0.13540845399636 78.960 > 25 27 Se 0.12500000000000 0.43151835330640 0.63540845399636 78.960 > 25 28 Se 0.62500000000000 0.43151835330640 0.63540845399636 78.960 > 25 29 Se 0.37500000000000 0.56848164669360 0.13540845399636 78.960 > 29 30 Se 0.87500000000000 0.56848164669360 0.13540845399636 78.960 > 29 31 Se 0.37500000000000 0.56848164669360 0.63540845399636 78.960 > 29 32 Se 0.87500000000000 0.56848164669360 0.63540845399636 78.960 > 29 33 Se 0.22059676391025 0.28262724288462 0.42712041149116 78.960 > 33 34 Se 0.72059676391025 0.28262724288462 0.42712041149116 78.960 > 33 35 Se 0.22059676391025 0.28262724288462 0.92712041149116 78.960 > 33 36 Se 0.72059676391025 0.28262724288462 0.92712041149116 78.960 > 33 37 Se 0.27940323608975 0.71737275711538 0.42712041149116 78.960 > 37 38 Se 0.77940323608975 0.71737275711538 0.42712041149116 78.960 > 37 39 Se 0.27940323608975 0.71737275711538 0.92712041149116 78.960 > 37 40 Se 0.77940323608975 0.71737275711538 0.92712041149116 78.960 > 37 41 Se 0.02940323608975 0.28262724288462 0.42712041149116 78.960 > 41 42 Se 0.52940323608975 0.28262724288462 0.42712041149116 78.960 > 41 43 Se 0.02940323608975 0.28262724288462 0.92712041149116 78.960 > 41 44 Se 0.52940323608975 0.28262724288462 0.92712041149116 78.960 > 41 45 Se 0.47059676391025 0.71737275711538 0.42712041149116 78.960 > 45 46 Se 0.97059676391025 0.71737275711538 0.42712041149116 78.960 > 45 47 Se 0.47059676391025 0.71737275711538 0.92712041149116 78.960 > 45 48 Se 0.97059676391025 0.71737275711538 0.92712041149116 78.960 > 45 49 Se 0.12500000000000 0.07420893488396 0.09425280866086 78.960 > 17 50 Se 0.62500000000000 0.07420893488396 0.09425280866086 78.960 > 17 51 Se 0.12500000000000 0.07420893488396 0.59425280866086 78.960 > 17 52 Se 0.62500000000000 0.07420893488396 0.59425280866086 78.960 > 17 53 Se 0.37500000000000 0.92579106511604 0.09425280866086 78.960 > 21 54 Se 0.87500000000000 0.92579106511604 0.09425280866086 78.960 > 21 55 Se 0.37500000000000 0.92579106511604 0.59425280866086 78.960 > 21 56 Se 0.87500000000000 0.92579106511604 0.59425280866086 78.960 > 21 57 Se 0.12500000000000 0.93151835330640 0.38540845399636 78.960 > 25 58 Se 0.62500000000000 0.93151835330640 0.38540845399636 78.960 > 25 59 Se 0.12500000000000 0.93151835330640 0.88540845399636 78.960 > 25 60 Se 0.62500000000000 0.93151835330640 0.88540845399636 78.960 > 25 61 Se 0.37500000000000 0.06848164669359 0.38540845399636 78.960 > 29 62 Se 0.87500000000000 0.06848164669359 0.38540845399636 78.960 > 29 63 Se 0.37500000000000 0.06848164669359 0.88540845399636 78.960 > 29 64 Se 0.87500000000000 0.06848164669359 0.88540845399636 78.960 > 29 65 Se 0.22059676391025 0.78262724288462 0.17712041149116 78.960 > 33 66 Se 0.72059676391025 0.78262724288462 0.17712041149116 78.960 > 33 67 Se 0.22059676391025 0.78262724288462 0.67712041149116 78.960 > 33 68 Se 0.72059676391025 0.78262724288462 0.67712041149116 78.960 > 33 69 Se 0.27940323608975 0.21737275711538 0.17712041149116 78.960 > 37 70 Se 0.77940323608975 0.21737275711538 0.17712041149116 78.960 > 37 71 Se 0.27940323608975 0.21737275711538 0.67712041149116 78.960 > 37 72 Se 0.77940323608975 0.21737275711538 0.67712041149116 78.960 > 37 73 Se 0.02940323608975 0.78262724288462 0.17712041149116 78.960 > 41 74 Se 0.52940323608975 0.78262724288462 0.17712041149116 78.960 > 41 75 Se 0.02940323608975 0.78262724288462 0.67712041149116 78.960 > 41 76 Se 0.52940323608975 0.78262724288462 0.67712041149116 78.960 > 41 77 Se 0.47059676391025 0.21737275711538 0.17712041149116 78.960 > 45 78 Se 0.97059676391025 0.21737275711538 0.17712041149116 78.960 > 45 79 Se 0.47059676391025 0.21737275711538 0.67712041149116 78.960 > 45 80 Se 0.97059676391025 0.21737275711538 0.67712041149116 78.960 > 45 81 Sr 0.12500000000000 0.69221989819826 0.02770289826396 87.620 > 81 82 Sr 0.62500000000000 0.69221989819826 0.02770289826396 87.620 > 81 83 Sr 0.12500000000000 0.69221989819826 0.52770289826396 87.620 > 81 84 Sr 0.62500000000000 0.69221989819826 0.52770289826396 87.620 > 81 85 Sr 0.37500000000000 0.30778010180174 0.02770289826396 87.620 > 85 86 Sr 0.87500000000000 0.30778010180174 0.02770289826396 87.620 > 85 87 Sr 0.37500000000000 0.30778010180174 0.52770289826396 87.620 > 85 88 Sr 0.87500000000000 0.30778010180174 0.52770289826396 87.620 > 85 89 Sr 0.25000000000000 0.50000000000000 0.25036724218242 87.620 > 89 90 Sr 0.75000000000000 0.50000000000000 0.25036724218242 87.620 > 89 91 Sr 0.25000000000000 0.50000000000000 0.75036724218242 87.620 > 89 92 Sr 0.75000000000000 0.50000000000000 0.75036724218242 87.620 > 89 93 Sr 0.00000000000000 0.50000000000000 0.25036724218242 87.620 > 93 94 Sr 0.50000000000000 0.50000000000000 0.25036724218242 87.620 > 93 95 Sr 0.00000000000000 0.50000000000000 0.75036724218242 87.620 > 93 96 Sr 0.50000000000000 0.50000000000000 0.75036724218242 87.620 > 93 97 Sr 0.12500000000000 0.19221989819826 0.27770289826396 87.620 > 81 98 Sr 0.62500000000000 0.19221989819826 0.27770289826396 87.620 > 81 99 Sr 0.12500000000000 0.19221989819826 0.77770289826396 87.620 > 81 100 Sr 0.62500000000000 0.19221989819826 0.77770289826396 87.620 > 81 101 Sr 0.37500000000000 0.80778010180174 0.27770289826396 87.620 > 85 102 Sr 0.87500000000000 0.80778010180174 0.27770289826396 87.620 > 85 103 Sr 0.37500000000000 0.80778010180174 0.77770289826396 87.620 > 85 104 Sr 0.87500000000000 0.80778010180174 0.77770289826396 87.620 > 85 105 Sr 0.25000000000000 0.00000000000000 0.00036724218242 87.620 > 89 106 Sr 0.75000000000000 0.00000000000000 0.00036724218242 87.620 > 89 107 Sr 0.25000000000000 0.00000000000000 0.50036724218242 87.620 > 89 108 Sr 0.75000000000000 0.00000000000000 0.50036724218242 87.620 > 89 109 Sr 0.00000000000000 0.00000000000000 0.00036724218242 87.620 > 93 110 Sr 0.50000000000000 0.00000000000000 0.00036724218242 87.620 > 93 111 Sr 0.00000000000000 0.00000000000000 0.50036724218242 87.620 > 93 112 Sr 0.50000000000000 0.00000000000000 0.50036724218242 87.620 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5775114 0.0000000 0.0000000 0.0000000 6.2967802 0.0000000 0.0000000 0.0000000 6.8232114 -------------------------- Born effective charges -------------------------- 1 Ge 2.6083553 0.0000000 0.0000000 0.0000000 2.5278841 0.0677327 0.0000000 -0.2969263 2.7674817 2 Ge 2.6083553 0.0000000 0.0000000 0.0000000 2.5278841 -0.0677327 0.0000000 0.2969263 2.7674817 3 Se -1.8828719 0.0000000 0.0000000 0.0000000 -2.0665485 -0.2852604 0.0000000 -0.3189674 -2.3756058 4 Se -1.8828719 0.0000000 0.0000000 0.0000000 -2.0665485 0.2852604 0.0000000 0.3189674 -2.3756058 5 Se -1.6884790 0.0000000 0.0000000 0.0000000 -2.1736874 0.0244025 0.0000000 -0.0619266 -1.6655292 6 Se -1.6884790 0.0000000 0.0000000 0.0000000 -2.1736874 -0.0244025 0.0000000 0.0619266 -1.6655292 7 Se -2.0609331 0.0711708 0.0390558 0.0734500 -1.5838786 0.2457777 0.0036658 0.1473771 -2.0485465 8 Se -2.0609331 0.0711708 -0.0390558 0.0734500 -1.5838786 -0.2457777 -0.0036658 -0.1473771 -2.0485465 9 Se -2.0609331 -0.0711708 -0.0390558 -0.0734500 -1.5838786 0.2457777 -0.0036658 0.1473771 -2.0485465 10 Se -2.0609331 -0.0711708 0.0390558 -0.0734500 -1.5838786 -0.2457777 0.0036658 -0.1473771 -2.0485465 11 Sr 2.3122573 0.0000000 0.0000000 0.0000000 2.2738128 -0.2601287 0.0000000 0.1417452 3.1685927 12 Sr 2.3122573 0.0000000 0.0000000 0.0000000 2.2738128 0.2601287 0.0000000 -0.1417452 3.1685927 13 Sr 2.7726047 -0.3749505 0.0000000 -0.0560165 2.6062963 0.0000000 0.0000000 0.0000000 2.2021537 14 Sr 2.7726047 0.3749505 0.0000000 0.0560165 2.6062963 0.0000000 0.0000000 0.0000000 2.2021537 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) 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 ... [ 5 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 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 1.049 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 -0.000) 0.000 1.421 ( 0.000 0.000 -0.000) 0.000 1.665 ( 0.000 0.000 -0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 -0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 -0.000) 0.000 3.018 ( 0.000 0.000 -0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 -0.000) 0.000 3.385 ( 0.000 0.000 -0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 -0.000) 0.000 3.983 ( 0.000 0.000 -0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 -0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 -0.000) 0.000 5.600 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 -0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 -0.000) 0.000 7.628 ( 0.000 0.000 0.000) 0.000 7.937 ( 0.000 0.000 0.000) 0.000 8.118 ( 0.000 0.000 0.000) 0.000 8.222 ( 0.000 0.000 -0.000) 0.000 8.307 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 18.170 0.000 0.000) 18.170 0.377 ( 18.689 0.000 0.000) 18.689 0.608 ( 28.640 0.000 0.000) 28.640 1.035 ( -1.877 0.000 0.000) 1.877 1.277 ( -10.631 0.000 -0.000) 10.631 1.384 ( -2.281 0.000 0.000) 2.281 1.576 ( 5.686 0.000 0.000) 5.686 1.677 ( 2.049 0.000 -0.000) 2.049 1.878 ( 1.132 0.000 0.000) 1.132 1.968 ( -1.483 0.000 0.000) 1.483 2.261 ( 3.047 0.000 0.000) 3.047 2.316 ( -11.210 0.000 -0.000) 11.210 2.340 ( -5.662 0.000 0.000) 5.662 2.638 ( -7.078 0.000 0.000) 7.078 2.934 ( 5.781 0.000 0.000) 5.781 3.110 ( 2.792 0.000 0.000) 2.792 3.128 ( 5.927 0.000 0.000) 5.927 3.195 ( -5.929 0.000 -0.000) 5.929 3.371 ( -2.302 0.000 0.000) 2.302 3.389 ( 0.170 0.000 0.000) 0.170 3.435 ( 2.581 0.000 0.000) 2.581 3.669 ( -2.658 0.000 -0.000) 2.658 3.795 ( 0.817 0.000 0.000) 0.817 3.842 ( -0.149 0.000 -0.000) 0.149 3.870 ( -1.368 0.000 0.000) 1.368 3.905 ( 2.174 0.000 0.000) 2.174 3.954 ( -2.785 0.000 0.000) 2.785 4.103 ( -0.350 0.000 -0.000) 0.350 4.110 ( 0.273 0.000 -0.000) 0.273 4.206 ( -8.524 0.000 0.000) 8.524 4.760 ( 16.713 0.000 0.000) 16.713 5.326 ( -1.983 0.000 0.000) 1.983 5.608 ( 0.939 0.000 -0.000) 0.939 5.780 ( -0.209 0.000 0.000) 0.209 5.809 ( -2.899 0.000 0.000) 2.899 5.876 ( -1.479 0.000 0.000) 1.479 7.597 ( 0.154 0.000 0.000) 0.154 7.623 ( -0.453 0.000 -0.000) 0.453 8.123 ( 0.497 0.000 0.000) 0.497 8.200 ( -1.777 0.000 0.000) 1.777 8.325 ( 1.422 0.000 0.000) 1.422 8.367 ( 0.023 0.000 0.000) 0.023 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 16.826 0.000 0.000) 16.826 0.712 ( 14.954 0.000 0.000) 14.954 0.947 ( -7.785 0.000 0.000) 7.785 1.000 ( -6.110 0.000 0.000) 6.110 1.090 ( 8.259 0.000 0.000) 8.259 1.289 ( -7.338 0.000 0.000) 7.338 1.710 ( 7.139 0.000 0.000) 7.139 1.750 ( 3.507 0.000 0.000) 3.507 1.935 ( 5.864 0.000 0.000) 5.864 1.951 ( 1.160 0.000 0.000) 1.160 2.091 ( -9.979 0.000 -0.000) 9.979 2.161 ( -12.248 0.000 -0.000) 12.248 2.350 ( 5.561 0.000 -0.000) 5.561 2.481 ( -7.918 0.000 0.000) 7.918 3.003 ( 2.121 0.000 0.000) 2.121 3.061 ( -4.586 0.000 0.000) 4.586 3.205 ( 5.871 0.000 -0.000) 5.871 3.282 ( 6.394 0.000 0.000) 6.394 3.307 ( -3.950 0.000 0.000) 3.950 3.373 ( -2.365 0.000 0.000) 2.365 3.498 ( 4.056 0.000 -0.000) 4.056 3.591 ( -4.973 0.000 -0.000) 4.973 3.823 ( 2.274 0.000 0.000) 2.274 3.841 ( 0.030 0.000 0.000) 0.030 3.848 ( -0.646 0.000 0.000) 0.646 3.887 ( -3.734 0.000 0.000) 3.734 3.967 ( 4.017 0.000 0.000) 4.017 4.055 ( -4.737 0.000 -0.000) 4.737 4.116 ( 0.235 0.000 0.000) 0.235 4.121 ( -0.677 0.000 0.000) 0.677 5.058 ( 13.056 0.000 0.000) 13.056 5.249 ( -6.449 0.000 0.000) 6.449 5.641 ( 2.641 0.000 0.000) 2.641 5.714 ( -4.609 0.000 0.000) 4.609 5.806 ( 1.323 0.000 -0.000) 1.323 5.840 ( -1.975 0.000 0.000) 1.975 7.602 ( 0.415 0.000 0.000) 0.415 7.612 ( -0.602 0.000 0.000) 0.602 8.138 ( 1.083 0.000 0.000) 1.083 8.165 ( -1.672 0.000 -0.000) 1.672 8.350 ( 1.063 0.000 0.000) 1.063 8.364 ( -0.369 0.000 0.000) 0.369 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 12.211 12.015) 17.131 0.377 ( 0.000 9.078 15.236) 17.735 0.718 ( 0.000 13.597 29.850) 32.800 0.995 ( 0.000 -7.093 -0.215) 7.097 1.374 ( 0.000 2.802 1.009) 2.978 1.424 ( 0.000 2.518 1.531) 2.947 1.461 ( 0.000 -3.420 5.255) 6.270 1.693 ( 0.000 -2.070 3.377) 3.961 1.842 ( 0.000 -2.340 -1.197) 2.629 2.085 ( 0.000 7.423 1.695) 7.614 2.192 ( 0.000 -3.864 -0.871) 3.961 2.390 ( 0.000 2.651 -2.675) 3.766 2.547 ( 0.000 -1.925 3.334) 3.849 2.770 ( 0.000 -0.157 -1.478) 1.486 2.796 ( 0.000 10.256 -7.776) 12.871 3.006 ( 0.000 -2.915 0.625) 2.982 3.067 ( 0.000 2.053 0.999) 2.283 3.230 ( 0.000 -3.499 -11.648) 12.162 3.301 ( 0.000 0.565 1.895) 1.977 3.353 ( 0.000 0.881 -6.145) 6.207 3.514 ( 0.000 4.075 -0.814) 4.156 3.642 ( 0.000 0.162 -5.076) 5.079 3.659 ( 0.000 -0.636 -3.721) 3.775 3.793 ( 0.000 -0.033 -4.620) 4.620 3.892 ( 0.000 -0.010 3.860) 3.860 3.912 ( 0.000 3.681 -1.326) 3.913 4.096 ( 0.000 0.753 -1.550) 1.723 4.105 ( 0.000 4.749 4.123) 6.289 4.293 ( 0.000 -2.866 8.311) 8.791 4.428 ( 0.000 1.111 0.996) 1.492 4.531 ( 0.000 3.814 2.063) 4.337 5.332 ( 0.000 -0.233 -0.224) 0.324 5.568 ( 0.000 -5.164 3.821) 6.424 5.763 ( 0.000 -2.447 0.150) 2.451 5.856 ( 0.000 -6.747 2.239) 7.108 5.896 ( 0.000 -3.731 -0.725) 3.801 7.626 ( 0.000 1.590 1.530) 2.206 7.744 ( 0.000 9.725 -5.193) 11.024 7.950 ( 0.000 0.454 1.207) 1.290 8.222 ( 0.000 -0.076 0.688) 0.692 8.293 ( 0.000 0.115 -1.669) 1.673 8.410 ( 0.000 -7.063 5.049) 8.682 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.20 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 9.993 7.128 7.361) 14.313 0.521 ( 10.924 8.169 9.072) 16.382 0.932 ( 15.315 8.352 17.571) 24.760 1.006 ( -0.375 -3.703 0.720) 3.791 1.334 ( -6.519 3.015 5.430) 9.004 1.397 ( -1.492 -0.906 1.767) 2.483 1.529 ( 7.374 -3.300 2.283) 8.395 1.706 ( 1.943 -3.198 3.518) 5.136 1.852 ( 1.408 -1.429 -0.372) 2.041 2.042 ( -3.172 4.390 3.118) 6.250 2.229 ( 2.153 -1.277 -1.020) 2.703 2.331 ( -6.421 0.499 -1.107) 6.535 2.424 ( -7.874 3.336 4.954) 9.883 2.680 ( -7.938 5.440 -1.768) 9.785 2.862 ( 5.433 0.105 -3.635) 6.537 3.091 ( 4.442 -1.543 -3.036) 5.597 3.108 ( 1.226 0.594 -1.999) 2.419 3.180 ( -1.086 -0.433 -3.117) 3.329 3.281 ( -0.677 -1.366 -3.485) 3.804 3.368 ( 1.386 1.241 -4.484) 4.855 3.512 ( 0.293 1.139 3.389) 3.587 3.601 ( -2.583 1.299 -5.490) 6.205 3.722 ( 2.881 -1.953 -5.032) 6.118 3.785 ( -0.120 -0.601 -3.377) 3.432 3.858 ( -2.287 2.040 -0.173) 3.069 3.929 ( 0.621 -0.463 2.186) 2.320 4.020 ( -4.877 3.996 0.160) 6.307 4.125 ( -1.169 2.801 0.596) 3.093 4.208 ( -4.177 -1.908 6.869) 8.263 4.282 ( -5.798 3.689 5.733) 8.949 4.779 ( 15.699 -0.427 2.424) 15.890 5.307 ( -2.118 -1.251 -0.067) 2.461 5.593 ( 1.663 -2.409 0.837) 3.044 5.773 ( 0.404 -2.758 -0.525) 2.836 5.815 ( -3.640 -4.078 2.110) 5.859 5.871 ( -1.671 -0.007 -1.040) 1.969 7.625 ( -0.035 2.049 1.270) 2.411 7.681 ( -2.654 6.165 0.357) 6.722 8.056 ( 5.203 0.261 -3.661) 6.367 8.200 ( -1.777 0.329 0.045) 1.807 8.309 ( 1.192 -0.605 -1.213) 1.805 8.385 ( -1.499 -3.453 3.329) 5.025 ======================= Grid point 7 (6/63) ======================= q-point: ( 0.40 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 11.703 1.190 -2.019) 11.935 0.757 ( 10.847 2.940 2.941) 11.617 0.945 ( -4.186 2.447 1.727) 5.147 1.047 ( -7.688 4.362 1.441) 8.956 1.271 ( 3.526 1.335 11.619) 12.216 1.360 ( -2.184 0.508 7.193) 7.535 1.685 ( 5.046 -6.524 2.718) 8.684 1.789 ( 6.230 -1.466 5.161) 8.222 1.912 ( 5.555 -0.577 -0.133) 5.586 2.005 ( 0.065 1.534 3.347) 3.682 2.136 ( -7.698 1.717 2.233) 8.197 2.199 ( -9.360 4.040 3.036) 10.637 2.382 ( 4.073 2.041 2.127) 5.028 2.516 ( -8.039 3.256 1.333) 8.775 2.938 ( 2.461 -1.439 -5.124) 5.863 3.018 ( -4.137 -0.282 -4.414) 6.056 3.187 ( 3.492 -0.704 -2.841) 4.557 3.233 ( -0.212 0.002 -3.382) 3.389 3.313 ( 5.752 -0.558 -1.375) 5.940 3.402 ( 0.147 0.937 2.594) 2.762 3.497 ( -0.672 -1.263 -4.398) 4.625 3.549 ( -2.828 2.457 -1.161) 3.922 3.741 ( 0.091 -1.921 -3.906) 4.354 3.794 ( -0.480 0.107 -3.715) 3.748 3.832 ( 0.546 1.172 -1.714) 2.147 3.904 ( -2.568 1.686 -0.825) 3.181 3.985 ( 1.990 1.227 1.051) 2.564 4.054 ( -4.365 1.234 -0.107) 4.537 4.184 ( 0.119 0.087 5.471) 5.473 4.224 ( -1.121 2.852 6.817) 7.474 5.060 ( 12.169 -1.617 1.350) 12.350 5.236 ( -5.763 -1.669 0.336) 6.010 5.632 ( 2.652 -1.736 -0.083) 3.171 5.711 ( -4.735 -2.893 -0.065) 5.549 5.805 ( 1.313 0.097 0.117) 1.322 5.836 ( -1.823 0.176 -0.481) 1.894 7.628 ( 0.303 2.520 0.802) 2.662 7.649 ( -0.945 3.880 1.148) 4.155 8.123 ( 2.247 0.488 -1.668) 2.841 8.164 ( -1.843 0.751 -0.649) 2.093 8.327 ( 0.537 -2.177 -0.822) 2.388 8.367 ( -0.359 -0.338 0.634) 0.803 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 10.041 8.549) 13.187 0.709 ( 0.000 7.718 11.104) 13.522 0.918 ( 0.000 -5.967 2.052) 6.310 1.270 ( 0.000 7.133 17.140) 18.565 1.407 ( 0.000 -1.997 2.287) 3.036 1.496 ( 0.000 -11.026 8.035) 13.643 1.511 ( 0.000 7.056 1.397) 7.193 1.668 ( 0.000 -1.416 0.663) 1.563 1.936 ( 0.000 5.884 9.366) 11.061 2.116 ( 0.000 -4.824 -1.759) 5.135 2.227 ( 0.000 6.673 4.324) 7.952 2.356 ( 0.000 1.560 -4.228) 4.507 2.531 ( 0.000 -1.161 -3.406) 3.598 2.743 ( 0.000 0.036 -1.525) 1.525 2.838 ( 0.000 11.140 -3.495) 11.676 2.977 ( 0.000 -2.916 -10.927) 11.310 2.977 ( 0.000 -2.540 -0.032) 2.540 3.129 ( 0.000 2.095 3.202) 3.827 3.229 ( 0.000 1.607 -9.252) 9.390 3.346 ( 0.000 0.620 2.457) 2.534 3.516 ( 0.000 -0.132 -2.512) 2.516 3.583 ( 0.000 -0.529 -4.232) 4.264 3.594 ( 0.000 -0.521 -0.098) 0.530 3.737 ( 0.000 -1.647 -0.794) 1.829 3.929 ( 0.000 5.126 -2.437) 5.676 3.953 ( 0.000 -0.889 3.598) 3.706 4.073 ( 0.000 1.150 -2.505) 2.756 4.195 ( 0.000 2.159 1.470) 2.612 4.403 ( 0.000 -2.415 7.774) 8.141 4.466 ( 0.000 1.625 1.369) 2.125 4.635 ( 0.000 1.904 5.468) 5.790 5.323 ( 0.000 -0.374 -0.389) 0.539 5.565 ( 0.000 -2.211 0.727) 2.328 5.685 ( 0.000 -7.752 -2.761) 8.229 5.806 ( 0.000 -1.146 -0.862) 1.434 5.854 ( 0.000 -0.292 -1.688) 1.713 7.680 ( 0.000 2.731 1.427) 3.082 7.781 ( 0.000 5.082 -1.026) 5.184 7.988 ( 0.000 0.792 2.357) 2.487 8.237 ( 0.000 0.906 0.380) 0.983 8.255 ( 0.000 0.093 -2.863) 2.864 8.410 ( 0.000 -3.484 2.410) 4.236 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 1.369 4.510 10.518) 11.526 0.765 ( 4.853 7.059 7.744) 11.548 0.988 ( 4.942 -0.634 3.151) 5.895 1.242 ( -2.546 5.347 7.234) 9.349 1.379 ( -3.615 -5.595 2.303) 7.048 1.520 ( -0.493 -0.383 5.297) 5.333 1.590 ( 9.405 -0.983 8.194) 12.513 1.675 ( 2.463 -1.925 2.934) 4.287 1.950 ( 1.062 5.212 6.579) 8.460 2.106 ( -0.739 -2.344 2.904) 3.805 2.256 ( 1.651 5.011 1.997) 5.641 2.301 ( -3.318 0.125 -1.715) 3.737 2.520 ( -1.833 2.057 0.799) 2.869 2.679 ( -5.314 1.503 -2.120) 5.915 2.841 ( -0.168 4.237 -3.970) 5.809 2.962 ( -0.620 -0.170 -8.752) 8.776 3.049 ( 3.697 -0.429 -2.803) 4.659 3.140 ( 2.831 2.203 -3.011) 4.683 3.274 ( -1.695 0.114 -0.670) 1.826 3.290 ( 1.759 0.449 -1.019) 2.082 3.498 ( -2.733 -0.893 -3.060) 4.199 3.602 ( 2.922 1.138 -0.869) 3.254 3.636 ( 2.057 -0.526 -1.831) 2.804 3.730 ( -0.313 -2.328 -0.875) 2.506 3.884 ( -3.145 3.669 -0.859) 4.908 3.952 ( -1.530 -1.502 1.573) 2.660 4.038 ( -2.659 2.567 -1.801) 4.111 4.176 ( -3.098 4.591 -0.284) 5.545 4.297 ( -4.495 -0.600 5.752) 7.324 4.420 ( -3.530 0.703 6.452) 7.388 4.821 ( 13.104 -0.844 3.073) 13.486 5.298 ( -2.255 -0.916 0.367) 2.461 5.574 ( 0.684 -1.829 -0.531) 2.023 5.672 ( -1.544 -7.312 -3.465) 8.237 5.802 ( -0.068 -0.321 -0.146) 0.359 5.847 ( -0.680 -0.154 -1.393) 1.558 7.678 ( -0.137 2.891 1.212) 3.138 7.753 ( -2.040 4.719 0.369) 5.154 8.038 ( 3.832 0.713 0.275) 3.908 8.202 ( -2.201 0.946 -1.025) 2.606 8.282 ( 1.412 -0.263 -1.016) 1.759 8.391 ( -1.575 -2.553 1.808) 3.503 ======================= Grid point 12 (9/63) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 2.763 -0.152 8.920) 9.339 0.867 ( 4.375 3.817 4.870) 7.578 1.050 ( 1.043 5.108 2.733) 5.886 1.159 ( -4.658 5.021 5.379) 8.709 1.340 ( -0.081 -4.811 3.606) 6.013 1.496 ( -1.357 -3.242 4.115) 5.411 1.666 ( 1.112 -2.559 3.206) 4.250 1.865 ( 11.473 -1.882 6.462) 13.301 1.954 ( -0.530 2.163 0.303) 2.248 2.072 ( -5.153 -1.215 5.147) 7.384 2.241 ( 2.851 4.212 6.524) 8.272 2.329 ( 0.791 4.953 4.909) 7.018 2.469 ( -1.367 3.038 4.232) 5.386 2.559 ( -6.288 0.556 -0.816) 6.365 2.842 ( 0.520 2.333 -5.752) 6.229 2.918 ( -2.763 1.886 -7.545) 8.253 3.108 ( 2.582 -0.564 -4.059) 4.844 3.177 ( -1.895 -0.800 -2.635) 3.343 3.275 ( 5.739 1.959 -3.781) 7.147 3.366 ( -0.336 -0.361 -4.991) 5.015 3.456 ( 2.257 -0.506 1.204) 2.607 3.578 ( -5.614 -1.327 1.747) 6.028 3.698 ( 3.729 2.852 -3.895) 6.100 3.746 ( 1.202 -1.324 0.191) 1.798 3.824 ( -2.771 1.052 -0.562) 3.017 3.898 ( -2.428 0.212 -1.281) 2.753 4.018 ( 0.928 3.059 0.010) 3.196 4.087 ( -4.337 3.889 0.291) 5.833 4.269 ( -0.022 -0.879 4.999) 5.076 4.364 ( -1.682 1.699 5.853) 6.322 5.060 ( 10.303 -2.712 1.543) 10.765 5.231 ( -4.998 -1.463 0.948) 5.293 5.587 ( 0.658 -3.242 -3.053) 4.502 5.630 ( -2.058 -4.286 -2.211) 5.243 5.809 ( 0.686 0.147 -0.033) 0.702 5.830 ( -0.969 0.150 -0.548) 1.123 7.677 ( 0.046 3.136 0.740) 3.223 7.722 ( -0.935 4.229 1.221) 4.500 8.106 ( 2.929 0.821 -1.374) 3.338 8.159 ( -2.210 1.116 -0.917) 2.640 8.300 ( 0.409 -1.633 0.575) 1.779 8.366 ( -0.727 -0.753 -0.053) 1.048 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 -0.581 1.129) 1.270 0.886 ( 0.000 2.019 1.736) 2.663 1.001 ( 0.000 4.904 5.837) 7.624 1.379 ( 0.000 -4.083 3.391) 5.308 1.408 ( 0.000 -3.507 1.891) 3.984 1.566 ( 0.000 0.386 3.965) 3.984 1.625 ( 0.000 6.654 2.045) 6.961 1.775 ( 0.000 -1.587 10.731) 10.848 2.018 ( 0.000 -4.662 -2.971) 5.529 2.178 ( 0.000 3.330 7.592) 8.290 2.301 ( 0.000 0.336 -3.024) 3.043 2.385 ( 0.000 7.389 4.366) 8.582 2.451 ( 0.000 -1.443 -1.771) 2.284 2.712 ( 0.000 0.859 -11.091) 11.124 2.721 ( 0.000 -0.166 -0.978) 0.992 2.952 ( 0.000 -1.312 -0.102) 1.316 3.000 ( 0.000 6.597 0.119) 6.598 3.111 ( 0.000 1.964 -4.916) 5.294 3.215 ( 0.000 1.724 3.713) 4.094 3.394 ( 0.000 0.383 2.332) 2.363 3.429 ( 0.000 -2.631 -4.703) 5.389 3.507 ( 0.000 -0.257 -4.074) 4.082 3.605 ( 0.000 -2.118 2.598) 3.352 3.710 ( 0.000 0.323 -2.069) 2.094 3.974 ( 0.000 4.022 1.233) 4.206 3.988 ( 0.000 -1.489 2.142) 2.608 4.042 ( 0.000 1.104 -2.406) 2.647 4.223 ( 0.000 0.884 0.234) 0.914 4.478 ( 0.000 -1.637 3.554) 3.913 4.506 ( 0.000 1.246 1.068) 1.641 4.740 ( 0.000 0.796 4.453) 4.524 5.312 ( 0.000 -0.303 -0.337) 0.453 5.507 ( 0.000 -4.001 -4.614) 6.107 5.563 ( 0.000 -2.953 -0.565) 3.007 5.797 ( 0.000 0.031 0.152) 0.155 5.825 ( 0.000 -0.228 -1.277) 1.297 7.729 ( 0.000 1.852 0.836) 2.032 7.821 ( 0.000 2.623 0.048) 2.623 8.045 ( 0.000 0.827 3.056) 3.166 8.201 ( 0.000 -0.148 -3.317) 3.320 8.253 ( 0.000 0.869 0.193) 0.890 8.408 ( 0.000 -1.807 1.132) 2.132 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 1.065 -0.413 3.533) 3.713 0.923 ( 4.648 2.380 1.480) 5.428 1.081 ( 4.477 3.669 3.934) 6.999 1.355 ( -2.579 -2.659 3.657) 5.206 1.371 ( -1.370 -2.434 6.377) 6.962 1.550 ( -2.209 1.951 0.047) 2.947 1.664 ( 2.986 1.926 2.721) 4.476 1.819 ( 4.154 -1.700 9.218) 10.253 1.998 ( -1.594 -2.072 -1.319) 2.928 2.167 ( -2.047 0.324 0.521) 2.137 2.282 ( 1.242 -0.340 1.759) 2.180 2.415 ( 2.314 7.190 3.762) 8.438 2.505 ( 3.599 -0.278 0.964) 3.736 2.632 ( -4.340 -0.621 -4.842) 6.532 2.771 ( 1.154 2.543 -5.183) 5.888 2.916 ( -1.649 1.764 -1.278) 2.732 3.049 ( -1.847 2.647 -1.310) 3.483 3.069 ( 4.021 1.643 -4.023) 5.920 3.301 ( 3.428 1.579 2.948) 4.789 3.332 ( -4.029 0.684 2.672) 4.883 3.427 ( -0.011 -2.110 -2.651) 3.388 3.527 ( 2.141 -0.962 -5.267) 5.767 3.644 ( 2.890 -0.337 0.901) 3.046 3.701 ( -0.649 -0.636 -1.106) 1.431 3.916 ( -4.488 2.492 -0.784) 5.193 3.949 ( -3.685 -3.033 2.084) 5.208 4.047 ( 0.383 3.269 -0.807) 3.389 4.217 ( -1.390 2.749 0.000) 3.080 4.386 ( -4.769 0.574 4.482) 6.569 4.501 ( -2.332 -0.546 2.758) 3.653 4.856 ( 9.532 -0.727 2.019) 9.771 5.289 ( -2.379 -0.858 -0.390) 2.559 5.490 ( -1.552 -4.142 -4.510) 6.317 5.570 ( 0.561 -2.196 -0.696) 2.371 5.801 ( 0.367 0.058 0.134) 0.395 5.824 ( -0.100 -0.150 -1.044) 1.060 7.725 ( -0.351 1.897 0.685) 2.048 7.805 ( -1.392 2.614 0.429) 2.992 8.065 ( 1.571 0.647 1.544) 2.295 8.185 ( -1.112 0.514 -1.828) 2.200 8.272 ( 1.450 0.273 -0.324) 1.511 8.389 ( -1.783 -1.532 0.877) 2.509 ======================= Grid point 17 (12/63) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 4.968 -0.583 2.887) 5.776 0.971 ( -2.231 0.737 5.611) 6.083 1.141 ( 3.607 3.520 2.912) 5.821 1.284 ( -4.249 1.187 1.572) 4.684 1.398 ( 3.466 -1.533 10.197) 10.879 1.497 ( -3.296 -0.098 1.467) 3.609 1.703 ( 1.169 -1.500 2.682) 3.288 1.907 ( 3.975 -1.279 -0.055) 4.176 1.966 ( -1.865 0.495 0.097) 1.932 2.124 ( -1.480 -1.177 1.784) 2.600 2.351 ( 4.872 -1.569 0.848) 5.188 2.436 ( -2.150 0.715 0.714) 2.376 2.550 ( 0.658 2.055 4.417) 4.916 2.578 ( 0.118 3.911 2.056) 4.420 2.784 ( 1.329 4.001 -5.192) 6.688 2.865 ( -3.745 3.421 -3.126) 5.958 3.064 ( 2.938 0.145 -1.160) 3.162 3.134 ( 0.043 -0.778 -1.064) 1.319 3.247 ( -0.170 1.967 -1.098) 2.259 3.320 ( -2.607 2.837 -2.746) 4.732 3.447 ( 1.093 -4.124 0.667) 4.318 3.580 ( 2.376 -0.076 -0.718) 2.484 3.649 ( -1.330 2.428 -2.745) 3.899 3.739 ( 3.642 -2.613 -0.122) 4.484 3.838 ( -2.987 1.229 -1.204) 3.448 3.878 ( -2.797 -2.101 1.434) 3.781 4.069 ( 2.439 3.945 0.604) 4.677 4.148 ( -4.984 4.666 0.666) 6.859 4.335 ( -0.767 -1.140 4.418) 4.627 4.454 ( -1.640 0.664 2.995) 3.478 5.046 ( 8.880 -2.343 0.387) 9.192 5.212 ( -5.497 -1.876 -1.276) 5.947 5.462 ( -0.922 -3.622 -3.720) 5.273 5.579 ( 0.295 -1.449 -0.789) 1.676 5.807 ( 0.167 0.031 -0.261) 0.312 5.823 ( -0.017 0.055 -0.333) 0.338 7.719 ( -0.185 1.971 0.373) 2.014 7.781 ( -0.760 2.575 0.755) 2.789 8.090 ( 0.694 0.275 -1.167) 1.386 8.170 ( -0.344 1.268 0.277) 1.343 8.299 ( 1.088 -0.492 0.407) 1.262 8.353 ( -1.494 -0.888 -0.149) 1.744 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 -0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 -0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 -0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 -0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 -0.000 -0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 8.091 ( 0.000 0.000 0.000) 0.000 8.158 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.407 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 22 (14/63) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.979 0.000 0.000) 0.979 0.918 ( 5.703 0.000 0.000) 5.703 1.151 ( 3.509 0.000 0.000) 3.509 1.370 ( -1.985 0.000 0.000) 1.985 1.441 ( 3.008 0.000 0.000) 3.008 1.560 ( -2.855 0.000 0.000) 2.855 1.713 ( 0.954 0.000 0.000) 0.954 1.880 ( -0.585 0.000 0.000) 0.585 1.974 ( 2.532 0.000 0.000) 2.532 2.146 ( -4.741 0.000 0.000) 4.741 2.286 ( 0.923 0.000 0.000) 0.923 2.488 ( 2.625 0.000 -0.000) 2.625 2.505 ( 0.237 -0.000 0.000) 0.237 2.633 ( 1.867 0.000 0.000) 1.867 2.745 ( 2.166 0.000 0.000) 2.166 2.899 ( -3.032 0.000 0.000) 3.032 3.002 ( 0.999 0.000 0.000) 0.999 3.109 ( -0.114 0.000 0.000) 0.114 3.340 ( 1.286 0.000 0.000) 1.286 3.365 ( -2.602 0.000 0.000) 2.602 3.414 ( 3.762 0.000 -0.000) 3.762 3.438 ( 0.153 0.000 0.000) 0.153 3.652 ( 2.647 0.000 0.000) 2.647 3.682 ( -0.402 0.000 0.000) 0.402 3.912 ( -6.178 0.000 0.000) 6.178 3.956 ( -3.837 0.000 0.000) 3.837 4.069 ( 1.392 0.000 0.000) 1.392 4.237 ( -0.433 0.000 0.000) 0.433 4.440 ( -4.100 0.000 0.000) 4.100 4.510 ( -1.464 0.000 0.000) 1.464 4.869 ( 7.279 0.000 0.000) 7.279 5.273 ( -3.436 0.000 0.000) 3.436 5.422 ( -0.554 0.000 0.000) 0.554 5.552 ( 0.639 0.000 0.000) 0.639 5.806 ( -0.100 0.000 0.000) 0.100 5.811 ( 0.546 0.000 0.000) 0.546 7.742 ( -0.461 0.000 0.000) 0.461 7.825 ( -1.191 0.000 0.000) 1.191 8.087 ( -0.350 0.000 0.000) 0.350 8.167 ( 0.847 0.000 0.000) 0.847 8.272 ( 1.091 0.000 0.000) 1.091 8.387 ( -1.875 0.000 0.000) 1.875 ======================= Grid point 24 (15/63) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 1.030 0.000 0.000) 1.030 1.048 ( 5.161 0.000 0.000) 5.161 1.197 ( 2.714 0.000 0.000) 2.714 1.295 ( -5.807 -0.000 0.000) 5.807 1.487 ( 0.413 0.000 0.000) 0.413 1.556 ( 2.536 0.000 0.000) 2.536 1.715 ( -0.661 0.000 0.000) 0.661 1.875 ( 0.572 0.000 0.000) 0.572 1.966 ( -2.564 0.000 0.000) 2.564 2.113 ( 0.448 0.000 0.000) 0.448 2.325 ( 2.384 0.000 0.000) 2.384 2.475 ( -1.901 0.000 -0.000) 1.901 2.531 ( 1.199 0.000 0.000) 1.199 2.689 ( 2.312 0.000 -0.000) 2.312 2.775 ( 0.997 0.000 0.000) 0.997 2.847 ( -1.865 0.000 0.000) 1.865 3.050 ( 3.711 0.000 0.000) 3.711 3.129 ( 0.989 0.000 0.000) 0.989 3.257 ( -5.499 0.000 0.000) 5.499 3.355 ( 0.072 -0.000 0.000) 0.072 3.377 ( -2.053 0.000 0.000) 2.053 3.575 ( 6.637 0.000 0.000) 6.637 3.656 ( -2.018 0.000 0.000) 2.018 3.711 ( 2.230 0.000 0.000) 2.230 3.819 ( -2.673 0.000 0.000) 2.673 3.885 ( -2.714 0.000 0.000) 2.714 4.100 ( 2.270 0.000 0.000) 2.270 4.192 ( -3.723 0.000 0.000) 3.723 4.377 ( -1.651 0.000 0.000) 1.651 4.481 ( -1.013 0.000 0.000) 1.013 5.028 ( 8.250 0.000 0.000) 8.250 5.176 ( -6.405 0.000 0.000) 6.405 5.413 ( -0.250 0.000 0.000) 0.250 5.563 ( 0.369 0.000 0.000) 0.369 5.804 ( -0.052 0.000 0.000) 0.052 5.820 ( 0.315 0.000 0.000) 0.315 7.734 ( -0.284 0.000 0.000) 0.284 7.803 ( -0.699 0.000 0.000) 0.699 8.081 ( -0.244 0.000 0.000) 0.244 8.183 ( 0.527 0.000 0.000) 0.527 8.299 ( 1.493 0.000 0.000) 1.493 8.345 ( -1.993 0.000 0.000) 1.993 ======================= Grid point 50 (16/63) ======================= q-point: ( 0.00 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 -0.000 13.553) 13.553 0.611 ( 0.000 -0.000 16.252) 16.252 1.035 ( 0.000 0.000 -0.451) 0.451 1.182 ( 0.000 -0.000 26.551) 26.551 1.363 ( 0.000 -0.000 1.882) 1.882 1.460 ( 0.000 -0.000 2.777) 2.777 1.634 ( 0.000 -0.000 12.184) 12.184 1.803 ( 0.000 -0.000 7.473) 7.473 1.857 ( 0.000 0.000 -1.803) 1.803 2.064 ( 0.000 -0.000 4.581) 4.581 2.196 ( 0.000 0.000 -1.811) 1.811 2.315 ( 0.000 0.000 -3.767) 3.767 2.562 ( 0.000 0.000 -1.499) 1.499 2.649 ( 0.000 0.000 -4.554) 4.554 2.742 ( 0.000 0.000 -1.622) 1.622 3.026 ( 0.000 0.000 -13.531) 13.531 3.027 ( 0.000 0.000 -1.044) 1.044 3.089 ( 0.000 -0.000 3.785) 3.785 3.209 ( 0.000 0.000 -8.724) 8.724 3.340 ( 0.000 -0.000 2.769) 2.769 3.494 ( 0.000 -0.000 1.723) 1.723 3.582 ( 0.000 0.000 -2.550) 2.550 3.590 ( 0.000 0.000 -4.596) 4.596 3.782 ( 0.000 -0.000 1.563) 1.563 3.848 ( 0.000 0.000 -3.288) 3.288 3.968 ( 0.000 -0.000 4.488) 4.488 4.052 ( 0.000 0.000 -2.961) 2.961 4.154 ( 0.000 -0.000 2.864) 2.864 4.446 ( 0.000 -0.000 1.848) 1.848 4.460 ( 0.000 -0.000 7.901) 7.901 4.588 ( 0.000 -0.000 6.023) 6.023 5.327 ( 0.000 0.000 -0.477) 0.477 5.590 ( 0.000 0.000 -1.266) 1.266 5.764 ( 0.000 0.000 -1.259) 1.259 5.853 ( 0.000 0.000 -1.672) 1.672 5.876 ( 0.000 0.000 -6.741) 6.741 7.670 ( 0.000 -0.000 2.359) 2.359 7.678 ( 0.000 -0.000 2.517) 2.517 7.978 ( 0.000 -0.000 2.447) 2.447 8.225 ( 0.000 -0.000 0.212) 0.212 8.254 ( 0.000 0.000 -2.743) 2.743 8.472 ( 0.000 -0.000 0.160) 0.160 ======================= Grid point 51 (17/63) ======================= q-point: ( 0.20 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 6.260 -0.000 14.297) 15.607 0.675 ( 6.212 -0.000 12.115) 13.615 1.042 ( -0.475 -0.000 1.892) 1.951 1.142 ( -2.029 -0.000 9.549) 9.762 1.446 ( -0.424 -0.000 2.844) 2.876 1.490 ( 4.618 -0.000 11.855) 12.723 1.652 ( 6.489 -0.000 11.946) 13.595 1.821 ( 1.312 -0.000 6.631) 6.759 1.858 ( 0.512 0.000 -2.295) 2.351 2.061 ( 0.065 -0.000 5.529) 5.530 2.221 ( 1.408 0.000 -0.964) 1.706 2.277 ( -3.654 0.000 -3.003) 4.729 2.492 ( -5.026 -0.000 3.176) 5.945 2.631 ( -2.305 0.000 -0.972) 2.501 2.791 ( 2.691 0.000 -3.701) 4.576 2.959 ( -4.085 0.000 -11.740) 12.430 3.068 ( 0.722 0.000 -3.829) 3.897 3.111 ( 5.628 0.000 -3.732) 6.753 3.274 ( -4.597 -0.000 1.589) 4.864 3.288 ( 5.856 0.000 -2.859) 6.516 3.519 ( -4.050 0.000 -3.028) 5.057 3.544 ( 3.274 -0.000 0.850) 3.382 3.658 ( 3.996 0.000 -4.339) 5.899 3.775 ( -0.966 -0.000 2.462) 2.645 3.822 ( -1.850 0.000 -2.197) 2.872 3.984 ( 1.133 -0.000 3.224) 3.418 3.994 ( -6.419 0.000 -1.284) 6.546 4.102 ( -4.519 0.000 -0.244) 4.526 4.312 ( -3.914 -0.000 4.862) 6.241 4.408 ( -4.390 -0.000 8.362) 9.445 4.830 ( 15.003 -0.000 2.871) 15.276 5.310 ( -1.719 0.000 -0.150) 1.725 5.596 ( 0.720 0.000 -1.482) 1.648 5.762 ( -0.823 0.000 -2.874) 2.989 5.833 ( -3.252 0.000 -3.164) 4.537 5.845 ( -0.837 0.000 -1.344) 1.583 7.660 ( -1.154 -0.000 2.868) 3.092 7.664 ( -0.533 -0.000 2.307) 2.367 8.029 ( 3.852 -0.000 0.334) 3.867 8.190 ( -2.332 0.000 -0.837) 2.478 8.286 ( 2.088 0.000 -1.531) 2.589 8.434 ( -3.148 -0.000 0.754) 3.237 ======================= Grid point 52 (18/63) ======================= q-point: ( 0.40 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 7.918 -0.000 10.503) 13.154 0.814 ( 5.240 -0.000 5.383) 7.512 0.990 ( -2.702 -0.000 6.442) 6.986 1.064 ( -6.361 -0.000 2.997) 7.032 1.466 ( 1.897 -0.000 5.831) 6.132 1.494 ( -0.977 -0.000 11.649) 11.690 1.814 ( 3.021 -0.000 1.225) 3.260 1.835 ( -0.068 -0.000 2.262) 2.263 1.955 ( 11.885 -0.000 5.608) 13.141 2.092 ( 3.585 -0.000 7.916) 8.690 2.168 ( -8.025 -0.000 0.640) 8.051 2.190 ( -4.891 -0.000 3.869) 6.236 2.455 ( 2.368 -0.000 6.385) 6.810 2.548 ( -5.718 -0.000 4.626) 7.355 2.824 ( 1.497 0.000 -9.010) 9.134 2.874 ( -3.832 0.000 -11.696) 12.307 3.120 ( 3.455 0.000 -4.684) 5.820 3.183 ( -2.608 0.000 -2.341) 3.504 3.255 ( 6.609 0.000 -3.878) 7.663 3.377 ( -2.352 0.000 -5.998) 6.443 3.461 ( 3.683 -0.000 2.780) 4.614 3.569 ( -2.390 -0.000 0.701) 2.491 3.709 ( 0.602 0.000 -3.464) 3.516 3.729 ( -2.971 -0.000 2.049) 3.609 3.815 ( 1.676 0.000 -1.193) 2.057 3.868 ( -4.118 0.000 -1.723) 4.464 4.002 ( 0.886 -0.000 1.492) 1.736 4.033 ( -2.490 0.000 -0.665) 2.577 4.291 ( 0.669 -0.000 5.489) 5.530 4.328 ( -3.183 -0.000 7.011) 7.700 5.093 ( 11.182 -0.000 1.119) 11.238 5.250 ( -5.011 -0.000 0.267) 5.018 5.625 ( 2.474 0.000 -2.328) 3.397 5.698 ( -4.673 0.000 -4.085) 6.207 5.808 ( 0.400 -0.000 0.233) 0.463 5.825 ( -1.080 0.000 -0.549) 1.212 7.647 ( -0.133 -0.000 2.517) 2.521 7.653 ( -0.555 -0.000 2.274) 2.340 8.096 ( 2.856 0.000 -0.841) 2.977 8.144 ( -2.298 0.000 -0.974) 2.496 8.327 ( 2.166 0.000 -0.784) 2.304 8.374 ( -2.749 -0.000 0.251) 2.761 ======================= Grid point 55 (19/63) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 3.079 6.949) 7.600 0.869 ( 0.000 -0.034 12.470) 12.470 1.011 ( 0.000 -2.725 1.670) 3.195 1.435 ( 0.000 2.062 2.838) 3.508 1.455 ( 0.000 -0.507 5.683) 5.706 1.506 ( 0.000 1.205 3.136) 3.360 1.682 ( 0.000 -8.552 -0.400) 8.561 1.883 ( 0.000 -6.386 13.570) 14.998 2.072 ( 0.000 4.821 16.111) 16.817 2.129 ( 0.000 -3.839 -2.940) 4.836 2.203 ( 0.000 7.368 3.994) 8.380 2.267 ( 0.000 2.001 -3.434) 3.975 2.492 ( 0.000 -2.325 -3.360) 4.086 2.605 ( 0.000 6.947 -8.036) 10.622 2.722 ( 0.000 0.038 -0.767) 0.768 2.867 ( 0.000 2.442 -3.401) 4.187 2.994 ( 0.000 -1.647 -1.134) 2.000 3.094 ( 0.000 -0.070 -4.788) 4.789 3.174 ( 0.000 1.396 4.796) 4.995 3.388 ( 0.000 0.134 2.774) 2.777 3.487 ( 0.000 -2.429 -1.805) 3.026 3.510 ( 0.000 -0.048 -4.566) 4.566 3.575 ( 0.000 3.642 -0.301) 3.654 3.757 ( 0.000 -3.772 -2.092) 4.313 3.877 ( 0.000 4.105 3.762) 5.568 3.994 ( 0.000 0.246 -3.092) 3.102 4.038 ( 0.000 -0.156 2.816) 2.821 4.189 ( 0.000 1.215 0.585) 1.349 4.485 ( 0.000 0.435 2.220) 2.262 4.544 ( 0.000 -3.152 4.230) 5.275 4.695 ( 0.000 2.416 3.890) 4.579 5.317 ( 0.000 -0.102 -0.631) 0.639 5.552 ( 0.000 -0.640 -2.659) 2.735 5.664 ( 0.000 -3.160 -7.801) 8.417 5.801 ( 0.000 -0.360 -0.572) 0.676 5.828 ( 0.000 -0.024 -1.280) 1.280 7.708 ( 0.000 -0.386 3.128) 3.151 7.752 ( 0.000 2.751 2.556) 3.755 8.032 ( 0.000 0.288 3.568) 3.580 8.203 ( 0.000 -0.022 -3.184) 3.184 8.233 ( 0.000 0.513 0.398) 0.649 8.462 ( 0.000 -1.750 0.162) 1.758 ======================= Grid point 56 (20/63) ======================= q-point: ( 0.20 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 5.757 0.738 7.992) 9.877 0.860 ( 2.043 1.064 8.140) 8.460 1.076 ( 3.298 -2.723 4.938) 6.532 1.291 ( -6.929 5.243 4.814) 9.934 1.477 ( -0.538 -2.384 2.466) 3.471 1.614 ( 6.106 -3.066 3.801) 7.819 1.693 ( 0.873 -6.375 0.222) 6.439 1.905 ( 2.289 -4.247 10.493) 11.549 2.003 ( -3.840 1.758 6.572) 7.812 2.180 ( -0.094 0.938 -0.681) 1.163 2.227 ( 3.693 3.843 7.740) 9.397 2.270 ( 2.271 2.468 0.742) 3.435 2.510 ( 0.781 -0.555 -0.586) 1.123 2.602 ( 0.705 4.682 -6.892) 8.362 2.721 ( -2.355 -1.519 -2.003) 3.444 2.830 ( -2.670 4.061 -3.259) 5.852 3.019 ( -1.008 0.117 -1.158) 1.539 3.058 ( 4.407 -0.332 -2.887) 5.279 3.278 ( 5.179 0.399 1.546) 5.420 3.319 ( -5.388 0.329 3.019) 6.185 3.464 ( -1.417 -1.095 -2.598) 3.155 3.544 ( 2.297 0.355 -2.806) 3.643 3.598 ( 1.662 1.486 -2.015) 3.005 3.761 ( 0.618 -2.813 -1.675) 3.332 3.863 ( -1.264 2.076 3.356) 4.144 3.965 ( -3.960 2.459 -2.564) 5.320 4.023 ( -1.055 -2.335 2.893) 3.865 4.132 ( -4.849 3.072 1.064) 5.838 4.388 ( -3.509 -0.270 4.346) 5.592 4.516 ( -3.969 -0.467 4.299) 5.870 4.864 ( 12.198 -0.049 0.819) 12.225 5.303 ( -1.580 -0.279 -0.608) 1.715 5.552 ( -0.009 -0.980 -3.082) 3.234 5.643 ( -1.998 -2.615 -7.261) 7.973 5.803 ( 0.228 -0.209 -0.179) 0.357 5.825 ( -0.286 0.025 -1.005) 1.045 7.702 ( -0.585 -0.225 3.072) 3.135 7.738 ( -1.121 2.552 2.793) 3.946 8.055 ( 1.980 0.174 2.363) 3.088 8.172 ( -1.970 0.399 -1.528) 2.525 8.267 ( 2.281 0.090 -0.695) 2.386 8.432 ( -2.715 -1.377 0.241) 3.053 ======================= Grid point 57 (21/63) ======================= q-point: ( 0.40 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 4.692 -1.354 6.187) 7.882 0.953 ( 2.616 0.709 9.346) 9.731 1.085 ( -0.395 -0.316 4.257) 4.287 1.173 ( -5.172 5.697 4.826) 9.083 1.517 ( 4.076 -4.617 5.249) 8.092 1.618 ( -3.730 -6.267 3.789) 8.219 1.756 ( 3.988 -3.007 3.329) 6.003 1.905 ( -2.898 2.934 -0.236) 4.131 1.997 ( 2.795 -4.940 1.854) 5.972 2.149 ( -1.655 1.073 -0.046) 1.973 2.307 ( 3.398 5.216 7.360) 9.640 2.341 ( 2.661 3.030 8.227) 9.162 2.530 ( 2.518 -1.097 1.083) 2.952 2.607 ( -3.250 -3.886 0.763) 5.123 2.665 ( 1.000 4.094 -6.494) 7.741 2.748 ( -5.357 5.765 -2.692) 8.318 3.067 ( 4.575 -0.361 -0.973) 4.691 3.149 ( 1.485 -0.432 -1.774) 2.353 3.218 ( -1.164 0.355 -0.348) 1.266 3.294 ( -3.902 -0.002 -3.544) 5.271 3.496 ( 4.382 0.186 1.207) 4.549 3.562 ( -1.033 2.146 -2.238) 3.268 3.629 ( 1.393 -3.374 -2.574) 4.467 3.791 ( 2.079 -1.159 -1.191) 2.661 3.819 ( -3.363 1.625 0.205) 3.740 3.858 ( -4.140 3.429 2.998) 6.155 4.013 ( 0.260 -1.175 1.111) 1.637 4.060 ( -2.290 2.571 1.566) 3.782 4.367 ( 0.484 -1.007 4.401) 4.541 4.433 ( -3.457 0.888 4.100) 5.436 5.089 ( 10.066 -0.991 -1.135) 10.179 5.242 ( -5.128 -0.614 -1.218) 5.306 5.551 ( -0.134 -2.764 -4.771) 5.515 5.603 ( -1.373 -0.383 -4.592) 4.808 5.808 ( 0.262 -0.152 -0.022) 0.304 5.819 ( -0.298 0.212 -0.341) 0.500 7.691 ( -0.326 0.058 2.891) 2.910 7.719 ( -0.593 2.215 2.928) 3.719 8.092 ( 1.472 -0.384 0.297) 1.550 8.138 ( -1.306 1.076 -0.115) 1.696 8.313 ( 2.451 -0.497 -0.347) 2.525 8.373 ( -2.970 -0.557 -0.076) 3.022 ======================= Grid point 60 (22/63) ======================= q-point: ( 0.00 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.000 -0.183 -0.463) 0.498 0.977 ( 0.000 -6.693 5.231) 8.495 1.070 ( 0.000 2.137 4.347) 4.843 1.432 ( 0.000 -2.955 -1.619) 3.369 1.484 ( 0.000 0.938 1.688) 1.931 1.612 ( 0.000 -7.935 1.214) 8.027 1.636 ( 0.000 4.210 6.207) 7.500 1.944 ( 0.000 -4.223 -0.315) 4.235 2.019 ( 0.000 -4.655 -3.399) 5.763 2.223 ( 0.000 0.725 2.078) 2.201 2.249 ( 0.000 2.121 -1.443) 2.566 2.409 ( 0.000 2.113 -3.360) 3.969 2.442 ( 0.000 3.268 9.274) 9.833 2.629 ( 0.000 1.126 5.107) 5.230 2.715 ( 0.000 -0.248 0.048) 0.253 2.905 ( 0.000 5.222 -0.398) 5.237 2.958 ( 0.000 -1.086 -1.003) 1.478 3.078 ( 0.000 2.668 2.305) 3.526 3.261 ( 0.000 0.397 2.972) 2.998 3.417 ( 0.000 -3.507 -1.238) 3.719 3.427 ( 0.000 -0.191 0.137) 0.235 3.451 ( 0.000 0.488 -0.500) 0.698 3.617 ( 0.000 4.383 -2.232) 4.919 3.673 ( 0.000 -4.023 -0.365) 4.040 3.947 ( 0.000 2.019 -3.601) 4.128 4.001 ( 0.000 2.584 4.555) 5.237 4.070 ( 0.000 -1.696 2.314) 2.869 4.214 ( 0.000 0.952 1.057) 1.423 4.524 ( 0.000 -0.041 1.832) 1.833 4.530 ( 0.000 -3.206 -1.036) 3.369 4.755 ( 0.000 2.607 -0.834) 2.738 5.306 ( 0.000 0.045 -0.500) 0.502 5.467 ( 0.000 -2.610 -4.568) 5.261 5.543 ( 0.000 0.260 -2.994) 3.006 5.802 ( 0.000 0.096 0.475) 0.485 5.810 ( 0.000 -0.142 -0.714) 0.728 7.755 ( 0.000 -0.670 2.841) 2.919 7.821 ( 0.000 1.356 2.486) 2.832 8.095 ( 0.000 -0.317 2.766) 2.784 8.153 ( 0.000 0.295 -1.759) 1.783 8.248 ( 0.000 0.674 0.370) 0.769 8.438 ( 0.000 -1.928 -0.320) 1.954 ======================= Grid point 61 (23/63) ======================= q-point: ( 0.20 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 4.979 -1.920 1.178) 5.465 0.948 ( 1.010 -2.575 2.418) 3.674 1.132 ( 3.089 0.197 3.306) 4.529 1.416 ( -5.305 1.665 0.902) 5.633 1.471 ( 2.804 -0.105 2.014) 3.454 1.573 ( 0.161 -7.593 2.256) 7.923 1.727 ( 4.624 -1.017 4.577) 6.586 1.939 ( -1.325 -3.794 -1.330) 4.233 2.011 ( -1.041 -2.651 -1.304) 3.133 2.140 ( -3.820 1.318 -2.346) 4.672 2.294 ( 2.211 -0.864 1.657) 2.895 2.429 ( 0.625 3.724 -5.041) 6.298 2.470 ( 3.032 2.353 7.271) 8.222 2.650 ( 1.949 0.699 5.510) 5.886 2.731 ( 0.842 0.592 2.403) 2.614 2.857 ( -2.981 3.376 0.205) 4.508 2.998 ( 1.993 -0.244 -1.249) 2.365 3.059 ( 1.235 2.062 2.766) 3.664 3.319 ( 0.199 0.728 0.958) 1.220 3.373 ( -4.359 -0.226 2.825) 5.199 3.415 ( 3.135 0.249 -3.265) 4.533 3.482 ( 1.945 -2.296 0.160) 3.013 3.617 ( -0.132 3.841 -1.336) 4.069 3.694 ( 1.966 -3.211 -0.991) 3.893 3.875 ( -5.460 1.313 -2.505) 6.149 4.005 ( -1.384 0.987 0.834) 1.893 4.052 ( -0.675 -0.833 4.387) 4.516 4.190 ( -2.635 2.571 1.577) 4.005 4.447 ( -3.213 -0.380 2.522) 4.102 4.535 ( -2.355 -1.658 -0.433) 2.913 4.855 ( 8.611 0.955 -2.151) 8.927 5.279 ( -2.940 -0.315 -1.706) 3.414 5.458 ( -0.720 -2.591 -3.721) 4.591 5.546 ( 0.309 0.582 -2.693) 2.772 5.805 ( 0.181 0.048 0.374) 0.418 5.812 ( 0.231 -0.068 -0.524) 0.576 7.749 ( -0.530 -0.605 2.853) 2.964 7.808 ( -1.060 1.244 2.603) 3.074 8.096 ( -0.063 -0.648 1.792) 1.906 8.157 ( 0.344 0.796 -0.319) 0.924 8.264 ( 1.547 0.373 -0.083) 1.593 8.413 ( -2.345 -1.618 -0.296) 2.865 ======================= Grid point 62 (24/63) ======================= q-point: ( 0.40 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.976 -3.880 0.133) 4.003 1.048 ( 4.739 0.091 0.699) 4.791 1.173 ( 2.695 1.426 4.276) 5.252 1.282 ( -7.162 2.134 1.298) 7.585 1.538 ( 1.952 -4.495 3.176) 5.840 1.604 ( 2.261 -4.299 3.198) 5.816 1.794 ( 2.312 -4.358 3.374) 5.977 1.894 ( -2.477 -1.911 -0.646) 3.195 1.970 ( -2.099 -0.792 -0.037) 2.244 2.110 ( -0.104 1.394 -5.054) 5.244 2.344 ( 2.313 -1.724 1.306) 3.167 2.424 ( -0.788 2.741 -9.060) 9.498 2.531 ( 2.327 0.923 6.683) 7.137 2.667 ( -0.613 3.140 5.299) 6.190 2.755 ( 2.091 1.022 6.455) 6.861 2.809 ( -1.953 2.464 2.319) 3.907 3.062 ( 4.659 -0.959 0.087) 4.757 3.124 ( 3.956 0.083 0.310) 3.969 3.249 ( -5.348 0.538 -1.607) 5.610 3.260 ( -5.388 1.368 3.270) 6.449 3.489 ( 1.090 -1.899 -3.368) 4.017 3.546 ( 4.489 1.588 0.917) 4.849 3.610 ( -0.644 1.915 0.969) 2.241 3.738 ( 1.678 -1.131 -2.528) 3.238 3.782 ( -2.873 -0.201 -2.806) 4.020 3.960 ( -2.092 -1.297 2.224) 3.317 4.055 ( 0.803 2.930 3.591) 4.703 4.124 ( -3.196 2.316 2.321) 4.578 4.415 ( -0.350 -1.523 2.463) 2.917 4.480 ( -2.275 0.083 0.653) 2.369 5.034 ( 8.937 -0.426 -3.546) 9.624 5.187 ( -6.380 -0.733 -3.508) 7.318 5.447 ( -0.328 -2.509 -2.314) 3.429 5.552 ( 0.194 1.030 -2.366) 2.588 5.806 ( 0.006 -0.171 0.084) 0.190 5.818 ( 0.237 0.191 -0.070) 0.312 7.739 ( -0.323 -0.507 2.887) 2.949 7.789 ( -0.622 1.073 2.732) 3.001 8.093 ( -0.145 -1.003 0.948) 1.388 8.164 ( 0.284 1.378 0.946) 1.696 8.303 ( 2.303 -0.329 -0.339) 2.351 8.360 ( -2.792 -0.873 -0.374) 2.949 ======================= Grid point 65 (25/63) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.000 0.023 -1.968) 1.968 0.982 ( 0.000 -6.566 6.534) 9.264 1.143 ( 0.000 -1.841 1.878) 2.630 1.339 ( 0.000 -1.210 -4.712) 4.865 1.416 ( 0.000 -4.960 -8.222) 9.603 1.583 ( 0.000 -2.155 2.051) 2.975 1.744 ( 0.000 -1.666 2.366) 2.894 1.832 ( 0.000 -5.283 -3.715) 6.458 1.946 ( 0.000 0.080 -0.072) 0.108 2.228 ( 0.000 -1.313 -2.327) 2.672 2.276 ( 0.000 2.397 1.534) 2.846 2.403 ( 0.000 2.179 0.647) 2.273 2.559 ( 0.000 -5.945 -2.650) 6.509 2.674 ( 0.000 3.276 7.499) 8.183 2.720 ( 0.000 -0.214 1.000) 1.023 2.938 ( 0.000 0.022 -0.700) 0.700 3.043 ( 0.000 2.658 8.321) 8.735 3.154 ( 0.000 0.994 1.318) 1.650 3.253 ( 0.000 -1.402 -2.569) 2.926 3.402 ( 0.000 -1.225 4.028) 4.210 3.408 ( 0.000 -0.795 -0.735) 1.083 3.498 ( 0.000 0.513 3.534) 3.571 3.562 ( 0.000 0.115 -3.869) 3.871 3.701 ( 0.000 0.925 2.492) 2.658 3.927 ( 0.000 3.133 -2.514) 4.017 4.057 ( 0.000 -1.387 1.227) 1.852 4.082 ( 0.000 -1.812 1.794) 2.550 4.230 ( 0.000 -0.681 -0.095) 0.688 4.463 ( 0.000 -0.384 -3.580) 3.600 4.539 ( 0.000 -1.362 0.789) 1.574 4.728 ( 0.000 1.871 -5.095) 5.428 5.303 ( 0.000 0.390 -0.126) 0.410 5.418 ( 0.000 2.146 -0.313) 2.169 5.524 ( 0.000 1.106 -0.758) 1.341 5.799 ( 0.000 -0.130 -0.264) 0.294 5.818 ( 0.000 0.353 0.989) 1.050 7.781 ( 0.000 -2.273 2.186) 3.153 7.864 ( 0.000 -0.869 2.287) 2.446 8.070 ( 0.000 -1.114 -2.585) 2.815 8.195 ( 0.000 0.386 3.805) 3.825 8.258 ( 0.000 0.374 0.039) 0.376 8.406 ( 0.000 -1.410 -1.165) 1.829 ======================= Grid point 66 (26/63) ======================= q-point: ( 0.20 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 4.575 -2.041 -2.800) 5.739 0.966 ( -0.300 -2.936 5.208) 5.986 1.174 ( 2.439 -0.395 0.643) 2.553 1.314 ( -2.171 -3.012 -8.007) 8.826 1.455 ( 2.259 -6.807 -2.733) 7.675 1.571 ( -0.288 -0.567 3.096) 3.160 1.758 ( 0.604 -4.074 0.591) 4.160 1.842 ( 1.191 -3.598 -3.570) 5.206 1.958 ( 1.254 0.275 -0.482) 1.371 2.164 ( -5.084 1.345 1.648) 5.511 2.269 ( 1.052 0.162 -3.055) 3.235 2.437 ( 0.012 2.909 0.679) 2.987 2.585 ( 1.431 -2.370 -3.064) 4.129 2.639 ( 1.088 -2.745 5.623) 6.351 2.781 ( 2.961 1.151 3.005) 4.373 2.929 ( -0.511 0.193 1.403) 1.505 3.053 ( 0.134 2.398 7.003) 7.403 3.117 ( -0.374 -0.856 1.175) 1.501 3.320 ( -2.697 1.224 -3.659) 4.708 3.349 ( 3.176 -0.904 -1.234) 3.525 3.408 ( -1.350 -1.554 3.845) 4.362 3.520 ( 2.170 -0.265 3.841) 4.419 3.600 ( 3.031 1.315 -2.789) 4.324 3.699 ( -0.052 0.440 2.223) 2.267 3.866 ( -5.160 2.955 -1.230) 6.072 4.002 ( -3.582 -3.010 1.455) 4.900 4.102 ( 0.750 -0.904 1.583) 1.971 4.231 ( -0.734 0.627 0.327) 1.019 4.424 ( -3.385 -2.095 -3.473) 5.283 4.500 ( -2.442 -0.578 -1.593) 2.972 4.825 ( 8.004 1.872 -3.267) 8.846 5.262 ( -3.997 1.277 -0.480) 4.223 5.418 ( -0.057 1.122 0.196) 1.141 5.531 ( 0.588 1.377 -0.887) 1.741 5.803 ( 0.343 -0.099 -0.184) 0.402 5.818 ( 0.067 0.289 0.799) 0.853 7.777 ( -0.348 -2.240 2.336) 3.255 7.850 ( -1.191 -1.075 2.107) 2.649 8.085 ( 1.273 -1.005 -0.992) 1.901 8.190 ( -0.310 0.119 2.627) 2.648 8.270 ( 1.030 0.455 0.101) 1.130 8.385 ( -1.893 -1.151 -0.999) 2.430 ======================= Grid point 67 (27/63) ======================= q-point: ( 0.40 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 1.939 -2.619 1.778) 3.712 0.986 ( 1.013 -0.328 -5.771) 5.868 1.213 ( 1.516 -0.953 -0.656) 1.907 1.264 ( -2.366 -1.286 -3.004) 4.034 1.499 ( 2.617 -6.772 -1.063) 7.338 1.557 ( -1.743 -4.293 -0.374) 4.649 1.757 ( -0.369 -5.881 -0.149) 5.894 1.889 ( 3.327 0.164 0.625) 3.389 1.967 ( -1.240 -0.432 0.149) 1.321 2.092 ( -1.708 2.260 -0.738) 2.927 2.307 ( 2.335 2.582 -4.663) 5.819 2.392 ( -3.068 1.569 0.549) 3.490 2.614 ( 1.541 -1.204 2.477) 3.155 2.687 ( 1.372 -4.235 -0.923) 4.546 2.833 ( 3.554 -0.264 4.097) 5.430 2.909 ( -2.532 -0.326 4.735) 5.379 3.061 ( 1.650 0.512 1.038) 2.015 3.121 ( -1.543 -0.534 -0.952) 1.890 3.265 ( 0.779 1.005 2.530) 2.831 3.353 ( -3.415 2.004 3.682) 5.407 3.424 ( 1.840 -3.632 1.195) 4.243 3.553 ( 0.413 2.447 -3.940) 4.657 3.655 ( 2.184 1.296 0.134) 2.543 3.716 ( 1.872 -0.559 3.040) 3.614 3.773 ( -3.675 2.897 0.287) 4.688 3.946 ( -1.737 -4.065 1.208) 4.583 4.122 ( 1.849 -0.191 1.411) 2.334 4.183 ( -3.747 1.620 1.156) 4.243 4.373 ( -1.313 -3.966 -3.633) 5.537 4.464 ( -1.061 -0.265 -2.257) 2.508 4.991 ( 8.188 2.007 -2.703) 8.853 5.157 ( -6.370 2.330 -0.302) 6.790 5.416 ( -0.114 0.099 0.368) 0.398 5.541 ( 0.339 1.696 -0.955) 1.976 5.808 ( 0.112 -0.055 0.260) 0.289 5.821 ( 0.135 0.184 0.194) 0.300 7.771 ( -0.178 -2.199 2.648) 3.447 7.829 ( -0.680 -1.327 1.993) 2.489 8.105 ( 0.538 -0.955 1.880) 2.176 8.187 ( 0.020 -0.039 0.574) 0.575 8.294 ( 1.310 -0.048 -0.558) 1.425 8.344 ( -1.906 -0.321 -0.376) 1.970 ======================= Grid point 70 (28/63) ======================= q-point: ( 0.00 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 1.766 -1.470) 2.298 0.955 ( 0.000 -11.997 -1.757) 12.125 1.018 ( 0.000 -11.744 -5.160) 12.828 1.285 ( 0.000 4.075 -1.588) 4.374 1.318 ( 0.000 4.503 -1.436) 4.726 1.496 ( 0.000 -9.825 -4.645) 10.867 1.686 ( 0.000 -6.590 -1.163) 6.691 1.729 ( 0.000 -5.918 -0.423) 5.933 2.003 ( 0.000 4.308 1.571) 4.586 2.099 ( 0.000 -6.969 -9.024) 11.402 2.312 ( 0.000 -1.045 -6.376) 6.461 2.351 ( 0.000 2.189 3.570) 4.188 2.544 ( 0.000 -1.651 4.524) 4.816 2.744 ( 0.000 -0.037 1.769) 1.769 2.885 ( 0.000 3.858 11.032) 11.687 2.933 ( 0.000 1.047 -0.616) 1.215 3.074 ( 0.000 -6.306 -0.473) 6.324 3.177 ( 0.000 -1.922 -3.330) 3.845 3.243 ( 0.000 1.716 7.531) 7.724 3.373 ( 0.000 -1.789 -1.287) 2.204 3.478 ( 0.000 3.484 -1.030) 3.633 3.545 ( 0.000 -0.005 3.668) 3.668 3.567 ( 0.000 0.727 3.557) 3.630 3.741 ( 0.000 -0.791 2.348) 2.477 3.921 ( 0.000 2.104 -2.336) 3.144 4.044 ( 0.000 -3.842 2.042) 4.351 4.095 ( 0.000 -0.805 1.602) 1.793 4.206 ( 0.000 0.641 -2.202) 2.293 4.383 ( 0.000 -0.019 -6.175) 6.175 4.520 ( 0.000 -2.645 -0.086) 2.646 4.649 ( 0.000 0.580 -5.348) 5.379 5.310 ( 0.000 0.650 0.145) 0.666 5.460 ( 0.000 5.523 -2.848) 6.214 5.552 ( 0.000 2.693 2.468) 3.653 5.799 ( 0.000 -0.001 0.332) 0.332 5.844 ( 0.000 0.585 1.290) 1.416 7.772 ( 0.000 -4.318 1.295) 4.508 7.881 ( 0.000 -3.068 2.833) 4.176 8.013 ( 0.000 -1.205 -2.218) 2.524 8.254 ( 0.000 -0.238 -0.731) 0.768 8.258 ( 0.000 -0.147 3.281) 3.284 8.367 ( 0.000 -0.267 -2.195) 2.211 ======================= Grid point 71 (29/63) ======================= q-point: ( 0.20 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.311 -2.032 -3.170) 3.779 0.958 ( 1.542 -8.483 -2.289) 8.920 1.095 ( 4.871 -8.293 -4.550) 10.640 1.223 ( -2.408 4.290 1.931) 5.284 1.363 ( 0.504 -3.136 -0.840) 3.285 1.534 ( 2.298 -4.792 -3.797) 6.532 1.675 ( -0.201 -5.262 -2.521) 5.838 1.736 ( 2.315 -5.504 -1.917) 6.271 1.988 ( -1.234 2.485 0.468) 2.814 2.127 ( 1.451 -4.638 -7.819) 9.206 2.257 ( -4.017 2.175 0.208) 4.573 2.353 ( 1.276 -1.367 -5.096) 5.428 2.575 ( 1.453 -2.257 3.968) 4.791 2.702 ( -3.410 -1.135 3.124) 4.762 2.892 ( -0.798 0.888 5.156) 5.292 2.941 ( 1.785 1.121 2.395) 3.190 3.086 ( 0.672 -2.668 0.343) 2.773 3.180 ( -0.671 0.523 2.053) 2.223 3.277 ( 2.413 0.226 -0.827) 2.561 3.316 ( -1.420 -2.219 1.506) 3.034 3.477 ( -1.332 0.975 2.068) 2.646 3.579 ( 0.228 1.081 2.348) 2.595 3.594 ( 4.270 1.892 0.337) 4.683 3.742 ( 0.868 -1.499 3.805) 4.181 3.886 ( -3.216 2.458 -0.868) 4.140 3.999 ( -3.778 -3.892 2.815) 6.111 4.092 ( -0.275 -1.943 0.135) 1.967 4.222 ( 1.033 0.727 -1.838) 2.231 4.328 ( -5.262 -2.551 -4.201) 7.200 4.439 ( -3.856 -1.154 -4.149) 5.780 4.791 ( 10.090 1.502 -3.083) 10.657 5.269 ( -3.464 1.462 -1.144) 3.930 5.480 ( 0.798 5.333 0.579) 5.424 5.549 ( 0.024 2.339 1.310) 2.681 5.802 ( 0.342 -0.066 0.121) 0.369 5.839 ( -0.421 0.486 1.036) 1.219 7.771 ( -0.008 -4.311 1.515) 4.569 7.854 ( -1.952 -3.477 1.741) 4.351 8.058 ( 3.650 -0.919 -0.446) 3.790 8.226 ( -1.674 -0.863 1.691) 2.531 8.276 ( 0.488 0.293 0.141) 0.586 8.356 ( -0.840 0.003 -1.509) 1.727 ======================= Grid point 72 (30/63) ======================= q-point: ( 0.40 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 1.529 -3.602 -6.076) 7.227 0.974 ( -0.566 -4.484 0.519) 4.549 1.159 ( 1.739 -1.090 -3.608) 4.151 1.197 ( -0.860 -3.114 1.303) 3.484 1.394 ( 3.944 -6.680 -0.527) 7.775 1.496 ( -5.003 -4.289 -1.349) 6.727 1.671 ( -0.147 -3.553 -2.668) 4.446 1.871 ( 8.500 -1.065 -3.132) 9.121 1.962 ( -1.107 0.146 -0.415) 1.192 2.077 ( -5.513 -0.451 -2.628) 6.124 2.258 ( 2.781 1.379 -5.983) 6.740 2.382 ( 0.891 0.183 -4.504) 4.595 2.584 ( 0.557 -5.413 1.685) 5.697 2.630 ( -3.690 -4.987 0.638) 6.237 2.889 ( 1.338 -0.596 2.532) 2.925 2.941 ( -2.553 -0.650 1.390) 2.978 3.089 ( 0.151 1.474 1.298) 1.970 3.143 ( -1.354 1.906 2.702) 3.573 3.342 ( 2.598 -2.517 5.149) 6.293 3.363 ( 4.672 0.271 0.258) 4.687 3.449 ( -0.166 -0.019 0.050) 0.175 3.529 ( -5.226 1.464 0.728) 5.476 3.681 ( 3.805 2.577 0.919) 4.686 3.778 ( 0.927 -1.382 3.046) 3.471 3.823 ( -1.697 1.488 2.334) 3.246 3.927 ( -2.912 -3.485 2.224) 5.058 4.104 ( 2.194 -3.155 -0.700) 3.906 4.186 ( -5.288 -2.401 -0.712) 5.851 4.262 ( -0.100 -1.428 -3.664) 3.934 4.394 ( -1.102 -0.898 -4.980) 5.179 4.979 ( 7.872 3.445 -2.409) 8.924 5.186 ( -4.653 2.330 -1.299) 5.363 5.477 ( -0.471 4.385 3.473) 5.614 5.556 ( 0.363 2.334 -0.104) 2.365 5.812 ( 0.555 -0.019 0.127) 0.570 5.829 ( -0.574 0.215 0.370) 0.716 7.773 ( 0.134 -4.296 2.022) 4.750 7.824 ( -0.974 -3.878 1.036) 4.130 8.129 ( 3.183 -0.917 1.895) 3.816 8.189 ( -2.095 -1.230 1.222) 2.719 8.275 ( -0.306 0.230 -1.743) 1.784 8.345 ( -0.193 0.722 0.011) 0.747 ======================= Grid point 75 (31/63) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 -15.014 -6.660) 16.425 0.710 ( 0.000 -11.992 -3.684) 12.545 0.824 ( 0.000 2.154 -2.331) 3.174 1.168 ( 0.000 -20.017 -10.405) 22.560 1.346 ( 0.000 2.912 -0.810) 3.022 1.390 ( 0.000 1.243 3.526) 3.738 1.581 ( 0.000 -7.359 -0.994) 7.426 1.656 ( 0.000 -1.942 -3.153) 3.703 1.887 ( 0.000 -3.769 -2.987) 4.809 2.078 ( 0.000 4.929 0.753) 4.987 2.209 ( 0.000 -3.454 -4.220) 5.454 2.428 ( 0.000 0.654 2.857) 2.931 2.570 ( 0.000 -2.752 0.835) 2.876 2.770 ( 0.000 -0.220 1.302) 1.320 2.942 ( 0.000 2.093 -0.517) 2.156 3.000 ( 0.000 -6.909 2.843) 7.471 3.109 ( 0.000 -1.678 -1.796) 2.458 3.127 ( 0.000 4.827 10.511) 11.566 3.329 ( 0.000 -1.926 -1.109) 2.222 3.380 ( 0.000 0.233 4.852) 4.857 3.465 ( 0.000 5.801 -3.946) 7.016 3.629 ( 0.000 -0.007 5.468) 5.468 3.634 ( 0.000 1.318 2.754) 3.054 3.805 ( 0.000 -0.829 6.437) 6.490 3.892 ( 0.000 0.201 -2.523) 2.531 4.010 ( 0.000 -3.904 -1.918) 4.350 4.113 ( 0.000 -0.318 1.105) 1.150 4.167 ( 0.000 0.814 -4.235) 4.312 4.285 ( 0.000 -1.511 -2.386) 2.824 4.480 ( 0.000 -3.076 -0.381) 3.100 4.574 ( 0.000 -0.120 -3.175) 3.177 5.321 ( 0.000 0.660 0.151) 0.677 5.428 ( 0.000 4.332 -7.438) 8.607 5.643 ( 0.000 4.555 1.515) 4.800 5.805 ( 0.000 0.074 0.059) 0.094 5.874 ( 0.000 0.758 1.263) 1.473 7.724 ( 0.000 -5.584 0.194) 5.588 7.906 ( 0.000 -4.132 5.842) 7.156 7.970 ( 0.000 -1.110 -1.194) 1.630 8.222 ( 0.000 -0.221 -3.167) 3.175 8.299 ( 0.000 -0.378 1.824) 1.863 8.325 ( 0.000 0.302 -2.829) 2.845 ======================= Grid point 76 (32/63) ======================= q-point: ( 0.20 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 2.145 -9.936 0.720) 10.190 0.780 ( 3.243 -10.249 -3.320) 11.251 0.927 ( 7.708 -2.079 -4.988) 9.414 1.256 ( 4.308 -14.661 -3.876) 15.765 1.356 ( -1.338 0.525 4.707) 4.922 1.371 ( 1.802 0.424 -6.284) 6.551 1.557 ( -0.372 -4.965 -3.281) 5.962 1.668 ( 1.808 -3.357 -0.711) 3.879 1.894 ( 0.940 -3.029 -5.835) 6.641 2.032 ( -3.237 3.247 -1.538) 4.836 2.250 ( 1.793 -0.925 -2.323) 3.077 2.326 ( -6.629 -0.381 1.213) 6.749 2.560 ( -2.287 -6.076 0.107) 6.493 2.742 ( -4.789 -0.317 2.822) 5.567 2.896 ( -0.530 -1.387 -0.452) 1.551 3.055 ( -0.754 1.355 3.451) 3.783 3.115 ( 1.425 0.458 3.516) 3.821 3.171 ( 5.423 0.146 0.941) 5.506 3.254 ( -3.897 0.711 -0.261) 3.970 3.391 ( 1.328 -0.213 2.796) 3.103 3.487 ( 0.250 2.431 -0.889) 2.601 3.625 ( 0.001 -0.470 3.861) 3.890 3.659 ( 1.454 2.372 3.761) 4.679 3.806 ( 0.926 -1.864 5.256) 5.653 3.884 ( -1.255 0.577 -1.558) 2.082 3.970 ( -3.059 -3.877 -1.258) 5.096 4.082 ( -2.688 -1.147 0.504) 2.965 4.170 ( -0.385 0.382 -5.975) 6.000 4.240 ( -3.185 -3.566 -0.874) 4.861 4.357 ( -6.188 -2.536 -2.237) 7.052 4.759 ( 12.579 0.991 -2.210) 12.810 5.262 ( -3.659 2.000 -1.808) 4.545 5.510 ( 4.520 3.771 -2.391) 6.353 5.637 ( -0.750 5.034 1.766) 5.387 5.802 ( -0.116 -0.199 -0.109) 0.255 5.863 ( -1.064 0.600 0.930) 1.535 7.726 ( 0.296 -5.633 0.335) 5.651 7.831 ( -3.829 -5.306 1.613) 6.739 8.064 ( 5.308 -0.278 2.494) 5.871 8.214 ( -0.692 -0.753 -1.944) 2.196 8.286 ( -1.071 0.439 0.384) 1.219 8.335 ( 0.811 0.494 -1.448) 1.732 ======================= Grid point 77 (33/63) ======================= q-point: ( 0.40 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 2.654 -4.164 6.935) 8.513 0.868 ( 4.703 -6.342 -2.125) 8.177 1.033 ( 2.918 -4.220 -5.479) 7.506 1.200 ( -5.783 -7.681 1.460) 9.725 1.356 ( 1.432 -4.951 2.996) 5.962 1.397 ( -0.733 -3.451 -5.418) 6.465 1.589 ( 0.570 0.010 -3.455) 3.502 1.772 ( 6.455 -1.021 -5.888) 8.797 1.923 ( 2.821 -2.071 -3.162) 4.717 2.021 ( 1.369 -0.118 -1.178) 1.810 2.166 ( -2.617 0.262 -3.983) 4.773 2.280 ( -5.447 -2.907 -4.680) 7.748 2.511 ( 0.103 -7.764 0.094) 7.765 2.609 ( -6.723 -3.795 1.006) 7.785 2.911 ( 1.167 0.372 1.687) 2.085 2.982 ( -3.237 2.455 1.357) 4.284 3.153 ( 0.937 2.829 2.693) 4.017 3.216 ( -0.363 1.359 2.469) 2.842 3.310 ( 6.987 0.092 -1.144) 7.081 3.407 ( -2.027 0.624 -3.588) 4.168 3.493 ( 2.788 -0.720 8.665) 9.131 3.589 ( -3.922 -1.280 4.715) 6.265 3.703 ( 3.447 1.818 -0.792) 3.977 3.793 ( -4.216 -0.491 -0.098) 4.246 3.879 ( 2.783 -0.911 3.149) 4.300 3.933 ( -1.764 -2.422 3.027) 4.259 4.044 ( 0.494 -2.879 -1.877) 3.472 4.111 ( -4.714 -3.193 -3.015) 6.443 4.213 ( 0.139 -1.714 -0.959) 1.969 4.289 ( -1.357 -2.140 -4.819) 5.445 4.993 ( 10.160 3.506 -1.098) 10.804 5.177 ( -5.417 2.680 -2.181) 6.426 5.570 ( 2.148 3.374 0.417) 4.022 5.610 ( -1.900 4.455 1.747) 5.148 5.810 ( 0.986 -0.195 -0.198) 1.024 5.837 ( -1.514 0.194 0.232) 1.544 7.736 ( 0.709 -5.764 0.847) 5.868 7.776 ( -1.805 -5.759 0.263) 6.041 8.142 ( 2.558 -0.946 1.420) 3.075 8.197 ( -1.026 -1.855 0.369) 2.151 8.268 ( -0.550 2.057 0.629) 2.220 8.348 ( 0.406 1.003 -1.193) 1.611 ======================= Grid point 80 (34/63) ======================= q-point: ( 0.00 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 -17.879 -0.000) 17.879 0.461 ( 0.000 -18.633 -0.000) 18.633 0.729 ( 0.000 -29.363 -0.000) 29.363 0.896 ( 0.000 8.649 0.000) 8.649 1.363 ( 0.000 1.336 0.000) 1.336 1.410 ( 0.000 -0.810 -0.000) 0.810 1.484 ( 0.000 -7.295 -0.000) 7.295 1.633 ( 0.000 3.080 0.000) 3.080 1.873 ( 0.000 -0.779 -0.000) 0.779 2.113 ( 0.000 -3.548 -0.000) 3.548 2.145 ( 0.000 4.981 0.000) 4.981 2.446 ( 0.000 -1.952 -0.000) 1.952 2.519 ( 0.000 -4.350 -0.000) 4.350 2.781 ( 0.000 0.167 0.000) 0.167 2.966 ( 0.000 2.670 0.000) 2.670 2.978 ( 0.000 -4.498 -0.000) 4.498 3.078 ( 0.000 -1.339 -0.000) 1.339 3.297 ( 0.000 -1.515 -0.000) 1.515 3.327 ( 0.000 4.857 0.000) 4.857 3.369 ( 0.000 1.716 0.000) 1.716 3.518 ( 0.000 3.466 0.000) 3.466 3.681 ( 0.000 1.683 0.000) 1.683 3.714 ( 0.000 0.192 0.000) 0.192 3.854 ( 0.000 -0.638 -0.000) 0.638 3.860 ( 0.000 -0.728 -0.000) 0.728 3.963 ( 0.000 -0.492 -0.000) 0.492 4.098 ( 0.000 0.165 0.000) 0.165 4.118 ( 0.000 -0.631 -0.000) 0.631 4.257 ( 0.000 -4.045 -0.000) 4.045 4.441 ( 0.000 -2.447 -0.000) 2.447 4.571 ( 0.000 2.451 0.000) 2.451 5.329 ( 0.000 0.485 0.000) 0.485 5.343 ( 0.000 0.036 0.000) 0.036 5.698 ( 0.000 3.404 0.000) 3.404 5.799 ( 0.000 -0.633 -0.000) 0.633 5.896 ( 0.000 0.640 0.000) 0.640 7.658 ( 0.000 -4.903 -0.000) 4.903 7.948 ( 0.000 -0.844 -0.000) 0.844 7.980 ( 0.000 -0.711 -0.000) 0.711 8.139 ( 0.000 -1.668 -0.000) 1.668 8.289 ( 0.000 -0.810 -0.000) 0.810 8.310 ( 0.000 -0.299 -0.000) 0.299 ======================= Grid point 81 (35/63) ======================= q-point: ( 0.20 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 11.896 -12.925 -0.000) 17.567 0.596 ( 8.697 -13.779 -0.000) 16.295 0.891 ( 10.526 -9.023 -0.000) 13.864 0.963 ( 7.852 -5.650 -0.000) 9.674 1.327 ( -7.458 -1.631 -0.000) 7.635 1.394 ( 0.088 -1.307 -0.000) 1.310 1.487 ( 1.961 -0.861 -0.000) 2.141 1.640 ( 2.280 1.856 0.000) 2.940 1.867 ( -0.159 0.220 0.000) 0.272 2.023 ( -4.942 -0.142 -0.000) 4.945 2.224 ( 3.954 0.537 0.000) 3.990 2.326 ( -9.454 -0.945 -0.000) 9.501 2.471 ( -4.542 -7.603 -0.000) 8.857 2.761 ( -10.440 -2.698 -0.000) 10.783 2.881 ( 5.017 0.433 0.000) 5.036 3.080 ( 4.251 0.497 0.000) 4.280 3.153 ( 1.235 0.554 0.000) 1.353 3.195 ( -2.063 0.102 0.000) 2.066 3.325 ( -1.712 2.933 0.000) 3.396 3.370 ( 0.085 1.298 0.000) 1.301 3.500 ( 0.309 -1.135 -0.000) 1.177 3.692 ( -1.246 0.936 0.000) 1.558 3.753 ( 3.560 1.045 0.000) 3.710 3.821 ( -1.866 0.829 0.000) 2.042 3.840 ( -2.768 -1.689 -0.000) 3.243 3.942 ( -0.588 -1.220 -0.000) 1.354 4.062 ( -4.231 -3.884 -0.000) 5.744 4.080 ( -1.239 0.465 0.000) 1.324 4.193 ( -1.143 -4.463 -0.000) 4.607 4.304 ( -9.174 -4.357 -0.000) 10.156 4.749 ( 14.554 0.820 0.000) 14.578 5.273 ( -2.255 3.096 0.000) 3.831 5.523 ( 6.933 3.763 0.000) 7.889 5.704 ( -0.125 4.624 0.000) 4.626 5.794 ( -0.277 -0.647 -0.000) 0.704 5.879 ( -1.608 0.393 0.000) 1.656 7.661 ( 0.330 -5.000 -0.000) 5.011 7.773 ( -5.782 -7.086 -0.000) 9.146 8.141 ( 0.751 -1.061 -0.000) 1.300 8.153 ( 3.880 2.920 0.000) 4.856 8.292 ( 1.142 1.160 0.000) 1.628 8.324 ( 0.878 0.145 0.000) 0.890 ======================= Grid point 82 (36/63) ======================= q-point: ( 0.40 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 8.829 -5.674 -0.000) 10.494 0.819 ( 13.332 -5.983 -0.000) 14.613 0.918 ( -2.233 -0.708 -0.000) 2.342 1.113 ( -12.464 -5.221 -0.000) 13.514 1.203 ( 9.016 -10.025 -0.000) 13.483 1.337 ( -5.118 -4.779 -0.000) 7.002 1.600 ( 7.393 4.364 0.000) 8.585 1.702 ( -0.610 1.998 0.000) 2.090 1.906 ( 8.365 1.700 0.000) 8.536 2.000 ( 3.251 -2.101 -0.000) 3.871 2.129 ( -8.612 -0.905 -0.000) 8.660 2.199 ( -10.787 -2.604 -0.000) 11.097 2.426 ( 3.632 -6.486 -0.000) 7.433 2.559 ( -9.108 -4.860 -0.000) 10.323 2.957 ( 2.838 2.714 0.000) 3.927 3.023 ( -4.613 2.617 0.000) 5.304 3.203 ( 4.417 0.643 0.000) 4.464 3.267 ( -1.295 3.230 0.000) 3.480 3.307 ( 4.161 -1.117 -0.000) 4.309 3.368 ( -1.028 0.341 0.000) 1.083 3.539 ( 3.502 -2.704 -0.000) 4.425 3.630 ( -4.945 -2.846 -0.000) 5.705 3.758 ( -0.578 4.055 0.000) 4.096 3.770 ( -1.899 2.091 0.000) 2.824 3.887 ( 4.789 -1.610 -0.000) 5.053 3.967 ( 1.907 -3.057 -0.000) 3.603 3.978 ( -3.230 -1.830 -0.000) 3.713 4.044 ( -3.433 -0.637 -0.000) 3.491 4.181 ( -0.367 -3.666 -0.000) 3.684 4.193 ( -2.124 -4.025 -0.000) 4.551 5.020 ( 12.072 2.767 0.000) 12.385 5.198 ( -6.103 3.545 0.000) 7.058 5.607 ( 3.099 2.499 0.000) 3.981 5.669 ( -3.083 3.430 0.000) 4.612 5.805 ( 1.415 -0.164 -0.000) 1.424 5.841 ( -2.078 0.100 0.000) 2.080 7.673 ( 0.983 -5.359 -0.000) 5.448 7.703 ( -2.186 -6.172 -0.000) 6.548 8.154 ( 0.819 -1.266 -0.000) 1.508 8.171 ( -0.696 -0.373 -0.000) 0.790 8.323 ( 1.284 2.380 0.000) 2.704 8.334 ( 0.059 1.162 0.000) 1.164 ======================= Grid point 95 (37/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 -0.000 2.826) 2.826 1.027 ( 0.000 0.000 -0.273) 0.273 1.093 ( 0.000 -0.000 12.049) 12.049 1.428 ( 0.000 0.000 -5.481) 5.481 1.526 ( 0.000 -0.000 0.644) 0.644 1.531 ( 0.000 -0.000 8.058) 8.058 1.801 ( 0.000 -0.000 5.830) 5.830 1.986 ( 0.000 0.000 -5.239) 5.239 2.099 ( 0.000 0.000 -3.821) 3.821 2.203 ( 0.000 0.000 -2.179) 2.179 2.211 ( 0.000 -0.000 5.258) 5.258 2.345 ( 0.000 -0.000 9.059) 9.059 2.416 ( 0.000 0.000 -2.010) 2.010 2.592 ( 0.000 -0.000 9.765) 9.765 2.718 ( 0.000 -0.000 0.241) 0.241 2.831 ( 0.000 -0.000 1.881) 1.881 2.977 ( 0.000 0.000 -1.871) 1.871 3.047 ( 0.000 0.000 -0.834) 0.834 3.254 ( 0.000 -0.000 4.727) 4.727 3.433 ( 0.000 -0.000 2.585) 2.585 3.440 ( 0.000 0.000 -3.167) 3.167 3.503 ( 0.000 0.000 -2.005) 2.005 3.511 ( 0.000 0.000 -0.188) 0.188 3.758 ( 0.000 0.000 -0.685) 0.685 3.921 ( 0.000 0.000 -4.287) 4.287 3.934 ( 0.000 -0.000 4.616) 4.616 4.091 ( 0.000 -0.000 2.434) 2.434 4.202 ( 0.000 -0.000 2.376) 2.376 4.525 ( 0.000 -0.000 2.560) 2.560 4.603 ( 0.000 0.000 -0.371) 0.371 4.694 ( 0.000 0.000 -2.067) 2.067 5.305 ( 0.000 0.000 -0.710) 0.710 5.516 ( 0.000 0.000 -1.769) 1.769 5.528 ( 0.000 0.000 -8.753) 8.753 5.801 ( 0.000 -0.000 0.311) 0.311 5.812 ( 0.000 0.000 -0.751) 0.751 7.776 ( 0.000 -0.000 3.731) 3.731 7.789 ( 0.000 -0.000 3.829) 3.829 8.101 ( 0.000 -0.000 4.598) 4.598 8.149 ( 0.000 0.000 -3.174) 3.174 8.239 ( 0.000 -0.000 0.605) 0.605 8.466 ( 0.000 0.000 -0.675) 0.675 ======================= Grid point 96 (38/63) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 8.537 -0.000 2.708) 8.956 0.956 ( -2.186 -0.000 3.133) 3.820 1.204 ( 5.326 -0.000 6.632) 8.506 1.287 ( -8.668 0.000 -0.438) 8.679 1.531 ( 1.371 -0.000 2.409) 2.772 1.655 ( 6.270 -0.000 1.817) 6.528 1.804 ( 0.843 -0.000 6.249) 6.306 1.982 ( -0.891 0.000 -2.736) 2.878 2.070 ( -2.534 0.000 -1.535) 2.963 2.093 ( -5.132 0.000 -3.597) 6.267 2.314 ( 5.048 -0.000 4.858) 7.006 2.358 ( 1.417 -0.000 2.720) 3.067 2.446 ( 2.549 0.000 -3.131) 4.038 2.592 ( -0.118 -0.000 9.536) 9.537 2.739 ( 1.159 -0.000 2.634) 2.877 2.806 ( -1.800 -0.000 3.130) 3.611 3.019 ( -0.288 -0.000 1.325) 1.356 3.026 ( 4.350 0.000 -1.717) 4.677 3.309 ( 1.648 -0.000 2.429) 2.935 3.376 ( -5.126 -0.000 3.640) 6.287 3.414 ( 0.312 0.000 -3.591) 3.605 3.521 ( 0.264 0.000 -0.892) 0.930 3.546 ( 3.329 0.000 -1.592) 3.690 3.765 ( 1.054 -0.000 0.060) 1.056 3.858 ( -5.031 0.000 -3.706) 6.249 3.939 ( -0.673 -0.000 2.431) 2.522 4.087 ( -0.434 -0.000 2.356) 2.396 4.156 ( -4.265 -0.000 4.056) 5.886 4.452 ( -3.266 -0.000 2.962) 4.409 4.561 ( -3.836 -0.000 0.320) 3.850 4.840 ( 10.494 0.000 -3.519) 11.069 5.283 ( -2.518 0.000 -2.019) 3.227 5.515 ( -0.152 0.000 -1.967) 1.972 5.520 ( -0.686 0.000 -7.271) 7.303 5.804 ( 0.326 -0.000 0.259) 0.417 5.813 ( 0.051 0.000 -0.559) 0.562 7.769 ( -0.621 -0.000 3.729) 3.781 7.779 ( -0.907 -0.000 4.015) 4.116 8.109 ( 0.692 -0.000 3.822) 3.884 8.141 ( -0.607 0.000 -1.727) 1.830 8.260 ( 1.935 0.000 -0.096) 1.938 8.437 ( -2.778 0.000 -0.548) 2.831 ======================= Grid point 97 (39/63) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 3.643 -0.000 0.878) 3.747 1.046 ( 0.745 0.000 -0.651) 0.990 1.162 ( -0.407 -0.000 4.883) 4.900 1.229 ( -2.614 -0.000 5.479) 6.070 1.604 ( 5.458 -0.000 3.806) 6.654 1.692 ( -2.372 -0.000 0.720) 2.478 1.857 ( 3.999 -0.000 6.871) 7.950 1.935 ( -3.692 -0.000 3.526) 5.105 2.028 ( -1.190 0.000 -3.701) 3.887 2.029 ( -1.379 0.000 -7.332) 7.460 2.386 ( 1.736 0.000 -1.403) 2.233 2.388 ( 1.119 0.000 -4.295) 4.438 2.507 ( 3.718 -0.000 1.854) 4.155 2.572 ( -2.344 -0.000 6.910) 7.297 2.753 ( 0.841 -0.000 8.126) 8.170 2.776 ( -1.326 -0.000 6.666) 6.797 3.083 ( 6.202 -0.000 2.399) 6.650 3.125 ( 5.114 0.000 -1.366) 5.293 3.249 ( -7.224 -0.000 3.800) 8.163 3.253 ( -5.064 0.000 -1.297) 5.228 3.473 ( 3.110 0.000 -2.252) 3.839 3.512 ( -1.126 0.000 -2.004) 2.299 3.628 ( 5.244 0.000 -1.574) 5.475 3.744 ( -6.262 0.000 -3.640) 7.243 3.812 ( 3.790 -0.000 1.449) 4.057 3.895 ( -3.900 -0.000 2.143) 4.450 4.077 ( -0.465 -0.000 2.847) 2.885 4.085 ( -1.926 -0.000 4.704) 5.083 4.431 ( 0.850 -0.000 2.499) 2.640 4.479 ( -3.854 -0.000 1.636) 4.187 5.041 ( 9.551 0.000 -4.903) 10.736 5.198 ( -6.290 0.000 -4.375) 7.662 5.510 ( -0.194 0.000 -4.358) 4.362 5.511 ( -0.196 0.000 -2.640) 2.648 5.811 ( 0.249 -0.000 0.123) 0.277 5.813 ( -0.027 0.000 -0.168) 0.171 7.758 ( -0.288 -0.000 3.883) 3.893 7.762 ( -0.621 -0.000 4.103) 4.149 8.121 ( 0.513 -0.000 2.191) 2.250 8.130 ( -0.465 -0.000 0.363) 0.590 8.308 ( 2.957 0.000 -0.482) 2.996 8.372 ( -3.492 0.000 -0.446) 3.520 ======================= Grid point 100 (40/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 -3.007 0.510) 3.050 1.054 ( 0.000 5.004 0.064) 5.004 1.188 ( 0.000 -8.993 6.850) 11.305 1.411 ( 0.000 4.419 -2.416) 5.036 1.479 ( 0.000 -6.365 -0.693) 6.403 1.696 ( 0.000 3.807 6.054) 7.151 1.759 ( 0.000 -9.127 -0.921) 9.174 1.919 ( 0.000 0.412 -0.595) 0.724 2.010 ( 0.000 -3.367 -3.273) 4.696 2.201 ( 0.000 3.095 -0.361) 3.116 2.297 ( 0.000 -5.239 2.740) 5.912 2.354 ( 0.000 0.760 1.191) 1.413 2.508 ( 0.000 7.734 3.247) 8.389 2.710 ( 0.000 -3.808 1.118) 3.968 2.727 ( 0.000 -0.210 0.902) 0.926 2.926 ( 0.000 5.139 6.436) 8.236 2.943 ( 0.000 -0.274 -1.572) 1.596 3.101 ( 0.000 1.814 4.948) 5.270 3.278 ( 0.000 -0.569 -2.023) 2.102 3.434 ( 0.000 -1.227 2.596) 2.871 3.457 ( 0.000 -3.163 1.116) 3.354 3.480 ( 0.000 0.895 2.820) 2.959 3.543 ( 0.000 2.804 -0.226) 2.814 3.741 ( 0.000 -3.944 2.345) 4.589 3.863 ( 0.000 1.722 -3.493) 3.894 4.004 ( 0.000 4.014 0.414) 4.035 4.115 ( 0.000 -0.783 1.037) 1.299 4.260 ( 0.000 -0.817 3.428) 3.524 4.517 ( 0.000 -3.929 -5.335) 6.626 4.564 ( 0.000 -0.583 2.163) 2.240 4.653 ( 0.000 3.973 -5.439) 6.736 5.296 ( 0.000 0.190 -0.497) 0.532 5.404 ( 0.000 -0.344 -4.473) 4.486 5.503 ( 0.000 0.614 -0.692) 0.925 5.802 ( 0.000 -0.094 -0.334) 0.347 5.810 ( 0.000 0.247 0.592) 0.641 7.829 ( 0.000 -1.643 3.910) 4.241 7.864 ( 0.000 0.701 3.834) 3.897 8.093 ( 0.000 -0.639 -2.767) 2.840 8.185 ( 0.000 0.324 4.696) 4.707 8.250 ( 0.000 0.163 0.473) 0.501 8.443 ( 0.000 -1.085 -1.273) 1.673 ======================= Grid point 101 (41/63) ======================= q-point: ( 0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 5.963 -3.286 -1.121) 6.900 1.003 ( -2.882 2.578 1.194) 4.047 1.205 ( 0.288 -5.969 3.113) 6.738 1.355 ( -3.823 3.865 -0.989) 5.526 1.543 ( 5.639 -4.113 1.986) 7.256 1.713 ( 0.336 -4.571 3.367) 5.687 1.799 ( 3.567 -2.873 -0.172) 4.583 1.914 ( -0.362 0.821 -3.164) 3.289 2.013 ( -0.061 -3.607 -0.113) 3.609 2.110 ( -5.455 2.622 1.665) 6.278 2.297 ( -1.778 -3.955 -3.659) 5.674 2.386 ( 0.963 1.117 2.764) 3.133 2.517 ( 2.549 5.674 3.159) 6.976 2.689 ( -0.168 1.612 1.157) 1.992 2.794 ( 3.690 -3.604 1.775) 5.455 2.894 ( -0.649 2.709 4.395) 5.203 3.004 ( 3.655 0.067 1.314) 3.885 3.100 ( 1.031 1.918 5.577) 5.987 3.312 ( -0.123 -0.429 -3.235) 3.266 3.376 ( -0.623 -1.618 0.984) 1.994 3.434 ( -3.237 -0.288 3.211) 4.569 3.516 ( 0.903 0.611 1.277) 1.679 3.562 ( 2.357 2.018 0.705) 3.182 3.749 ( 0.641 -4.209 1.498) 4.514 3.809 ( -4.079 1.631 -2.059) 4.851 3.992 ( -1.342 3.436 0.605) 3.738 4.113 ( -0.204 -0.794 1.456) 1.671 4.233 ( -2.830 -0.354 3.801) 4.752 4.471 ( -2.824 -1.500 -1.226) 3.425 4.521 ( -2.534 -0.829 -3.279) 4.226 4.776 ( 8.913 1.705 -3.932) 9.890 5.242 ( -4.854 0.349 -2.321) 5.392 5.424 ( 1.315 -0.859 -2.692) 3.116 5.500 ( -0.188 1.022 -0.986) 1.432 5.805 ( 0.282 -0.050 -0.263) 0.389 5.812 ( 0.165 0.199 0.462) 0.529 7.824 ( -0.454 -1.555 4.042) 4.355 7.856 ( -0.775 0.505 3.929) 4.036 8.108 ( 1.288 -0.664 -1.464) 2.060 8.182 ( -0.300 0.368 3.979) 4.008 8.262 ( 1.211 0.129 0.176) 1.231 8.416 ( -2.488 -0.924 -1.128) 2.883 ======================= Grid point 102 (42/63) ======================= q-point: ( 0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 0.560 -0.864 -0.594) 1.188 0.993 ( -0.104 -0.588 -3.801) 3.848 1.225 ( 2.943 -0.627 2.125) 3.684 1.294 ( -2.962 -0.299 1.355) 3.271 1.648 ( 4.009 -4.505 2.596) 6.565 1.703 ( -1.233 -5.691 2.839) 6.478 1.855 ( 1.657 -2.056 -1.711) 3.147 1.910 ( 0.045 -0.649 -5.132) 5.173 1.999 ( -0.653 1.461 2.249) 2.760 2.038 ( -2.181 0.180 5.026) 5.482 2.259 ( -1.370 -2.615 -6.418) 7.064 2.377 ( -0.682 1.929 -0.589) 2.129 2.596 ( 3.886 2.064 3.148) 5.410 2.676 ( -1.541 4.257 1.763) 4.858 2.855 ( 2.519 -2.340 4.302) 5.507 2.896 ( -0.039 0.995 5.915) 5.998 3.081 ( 4.427 -2.720 -0.259) 5.202 3.154 ( 2.165 0.130 1.958) 2.922 3.246 ( -1.637 -0.831 2.490) 3.094 3.335 ( -6.379 0.545 5.264) 8.289 3.435 ( 3.325 1.357 -3.294) 4.873 3.493 ( -2.427 2.313 -1.771) 3.792 3.624 ( 3.227 0.444 1.264) 3.494 3.705 ( -3.558 0.977 -0.585) 3.736 3.805 ( 2.037 -4.312 1.916) 5.140 3.956 ( -1.818 3.897 0.817) 4.377 4.113 ( 0.360 -1.246 2.802) 3.088 4.169 ( -2.762 0.313 3.670) 4.604 4.443 ( -0.150 -1.284 -1.253) 1.801 4.473 ( -2.017 -0.505 -2.093) 2.950 4.956 ( 9.077 0.839 -4.361) 10.105 5.121 ( -7.373 0.654 -3.697) 8.274 5.442 ( 0.488 -1.834 -1.377) 2.345 5.497 ( -0.092 1.935 -1.495) 2.447 5.810 ( 0.147 -0.113 0.030) 0.187 5.815 ( 0.128 0.250 0.079) 0.292 7.817 ( -0.203 -1.502 4.363) 4.618 7.841 ( -0.504 0.307 4.074) 4.117 8.132 ( 0.917 -1.135 1.374) 2.004 8.173 ( -0.480 0.951 2.098) 2.353 8.299 ( 2.511 -0.218 -0.485) 2.566 8.358 ( -3.179 -0.488 -0.825) 3.320 ======================= Grid point 105 (43/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 -4.082 0.413) 4.103 1.123 ( 0.000 5.211 -0.276) 5.218 1.225 ( 0.000 -7.291 4.780) 8.719 1.290 ( 0.000 -5.909 -2.871) 6.570 1.355 ( 0.000 -9.178 -2.176) 9.432 1.727 ( 0.000 -7.771 4.204) 8.835 1.776 ( 0.000 0.584 -0.714) 0.923 1.889 ( 0.000 -5.481 0.959) 5.564 1.952 ( 0.000 -1.503 1.022) 1.817 2.219 ( 0.000 -4.330 -1.848) 4.708 2.261 ( 0.000 4.824 1.568) 5.073 2.375 ( 0.000 -3.992 -5.473) 6.775 2.539 ( 0.000 2.179 -0.263) 2.195 2.745 ( 0.000 -0.040 1.453) 1.454 2.778 ( 0.000 4.791 8.084) 9.397 2.921 ( 0.000 0.128 -0.946) 0.954 3.087 ( 0.000 6.731 1.831) 6.976 3.176 ( 0.000 0.362 2.502) 2.529 3.215 ( 0.000 -1.074 -3.401) 3.567 3.437 ( 0.000 -3.403 0.993) 3.545 3.450 ( 0.000 -1.956 0.108) 1.959 3.550 ( 0.000 0.736 3.455) 3.533 3.580 ( 0.000 -0.613 4.119) 4.164 3.765 ( 0.000 -2.294 4.478) 5.031 3.850 ( 0.000 3.467 -1.808) 3.910 4.047 ( 0.000 3.725 -0.304) 3.737 4.114 ( 0.000 -0.760 0.205) 0.787 4.234 ( 0.000 -2.511 -3.700) 4.471 4.389 ( 0.000 -1.165 -6.248) 6.356 4.578 ( 0.000 -1.956 1.246) 2.319 4.617 ( 0.000 2.007 -2.664) 3.335 5.295 ( 0.000 0.562 -0.151) 0.582 5.371 ( 0.000 1.875 -1.353) 2.313 5.506 ( 0.000 1.412 -0.080) 1.415 5.800 ( 0.000 -0.061 0.192) 0.201 5.827 ( 0.000 0.688 0.755) 1.021 7.864 ( 0.000 -3.126 3.325) 4.564 7.926 ( 0.000 -0.771 3.481) 3.565 8.040 ( 0.000 -0.926 -2.228) 2.412 8.255 ( 0.000 -0.054 -0.177) 0.185 8.261 ( 0.000 -0.095 3.917) 3.918 8.400 ( 0.000 -1.690 -1.722) 2.413 ======================= Grid point 106 (44/63) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 3.519 -4.363 -0.893) 5.676 1.071 ( -2.817 2.281 1.756) 4.028 1.215 ( -1.431 -5.848 5.936) 8.454 1.285 ( 0.197 -5.360 -3.178) 6.235 1.456 ( 6.868 -5.771 -3.652) 9.685 1.699 ( -1.864 -5.996 4.093) 7.495 1.785 ( 0.639 -3.141 -1.843) 3.697 1.876 ( -0.544 -2.729 -0.289) 2.798 1.969 ( 1.081 -4.352 1.072) 4.611 2.183 ( -5.268 2.235 0.878) 5.789 2.217 ( -0.616 -1.383 -0.797) 1.711 2.384 ( -0.166 -1.856 -4.755) 5.107 2.580 ( 3.402 2.348 1.101) 4.277 2.738 ( -0.173 -0.849 2.128) 2.297 2.813 ( 2.488 3.848 4.147) 6.180 2.931 ( 1.287 0.167 0.047) 1.299 3.085 ( 0.061 4.119 2.429) 4.782 3.166 ( -1.354 -1.482 0.032) 2.008 3.245 ( 2.128 1.550 -3.567) 4.433 3.383 ( -1.774 -3.021 2.779) 4.471 3.464 ( -1.066 -0.330 -0.003) 1.116 3.560 ( 0.274 0.665 2.596) 2.694 3.604 ( 2.308 -0.697 3.634) 4.361 3.759 ( -0.194 -0.887 3.951) 4.054 3.827 ( -1.740 1.822 0.758) 2.631 4.034 ( -1.625 2.037 0.672) 2.691 4.122 ( 0.707 -0.557 0.565) 1.063 4.228 ( -0.785 -1.650 -3.187) 3.674 4.373 ( -1.572 -1.919 -5.401) 5.943 4.471 ( -4.878 -0.887 -2.095) 5.383 4.757 ( 8.542 1.210 -1.001) 8.685 5.231 ( -5.099 1.573 -0.815) 5.398 5.402 ( 1.684 1.129 -0.160) 2.034 5.504 ( -0.127 1.638 -0.364) 1.683 5.803 ( 0.325 -0.031 0.070) 0.334 5.825 ( -0.184 0.590 0.559) 0.833 7.863 ( -0.093 -3.051 3.519) 4.659 7.912 ( -1.073 -1.333 3.179) 3.611 8.077 ( 3.207 -0.569 -1.087) 3.434 8.242 ( -1.086 -0.576 2.538) 2.820 8.268 ( 0.547 0.278 0.665) 0.905 8.380 ( -1.882 -1.360 -1.464) 2.745 ======================= Grid point 107 (45/63) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 1.385 -4.392 -2.169) 5.090 1.031 ( -1.561 0.238 6.002) 6.206 1.219 ( 1.952 -3.656 0.831) 4.227 1.272 ( -1.515 -2.754 -0.346) 3.162 1.546 ( 2.057 -6.234 -4.374) 7.888 1.663 ( -1.659 -7.743 2.252) 8.233 1.816 ( 2.191 -4.242 -0.581) 4.810 1.872 ( -0.605 -0.142 -1.474) 1.599 2.002 ( 3.164 -3.802 -0.069) 4.946 2.087 ( -4.467 -1.297 1.025) 4.763 2.200 ( -0.940 2.641 -1.183) 3.042 2.375 ( -0.360 0.270 -1.194) 1.276 2.646 ( 2.943 1.394 0.953) 3.393 2.719 ( -1.834 0.057 -0.213) 1.847 2.880 ( 4.465 -0.250 1.457) 4.704 2.957 ( 0.054 -0.425 0.940) 1.033 3.061 ( -2.818 -0.379 -1.014) 3.019 3.130 ( -0.878 -2.001 1.335) 2.561 3.311 ( 4.846 3.848 -2.808) 6.795 3.378 ( 0.051 0.101 0.056) 0.126 3.418 ( -3.347 0.603 2.417) 4.172 3.544 ( -1.250 0.530 4.779) 4.968 3.654 ( 2.299 -0.625 2.689) 3.593 3.744 ( -1.584 1.862 2.050) 3.190 3.824 ( 1.407 -1.250 4.295) 4.690 3.989 ( -2.205 -0.099 0.588) 2.284 4.142 ( 1.386 -0.192 1.391) 1.973 4.198 ( -2.048 -0.636 -0.408) 2.183 4.344 ( -0.914 -3.669 -4.924) 6.208 4.413 ( -1.302 -0.652 -4.094) 4.346 4.920 ( 7.327 1.282 -1.818) 7.657 5.117 ( -5.870 3.068 -0.357) 6.633 5.421 ( 0.358 0.282 0.502) 0.678 5.503 ( 0.053 2.192 -0.725) 2.310 5.810 ( 0.338 0.076 0.023) 0.347 5.821 ( -0.242 0.385 0.121) 0.470 7.863 ( 0.079 -2.964 3.937) 4.929 7.894 ( -0.609 -1.891 3.074) 3.660 8.145 ( 3.344 -0.443 1.180) 3.574 8.210 ( -2.251 -0.411 1.886) 2.965 8.284 ( 0.972 -0.641 -0.923) 1.486 8.339 ( -1.782 -0.199 -0.598) 1.891 ======================= Grid point 110 (46/63) ======================= q-point: ( 0.00 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 -2.443 0.119) 2.446 1.018 ( 0.000 -11.007 -5.935) 12.505 1.083 ( 0.000 -10.007 -2.655) 10.354 1.273 ( 0.000 1.175 -0.029) 1.176 1.400 ( 0.000 -5.562 13.195) 14.320 1.623 ( 0.000 -14.276 0.001) 14.276 1.724 ( 0.000 -3.449 -1.853) 3.916 1.817 ( 0.000 -9.353 -0.979) 9.404 1.984 ( 0.000 1.961 1.247) 2.324 2.012 ( 0.000 -7.460 -11.706) 13.881 2.267 ( 0.000 -2.203 -0.221) 2.214 2.352 ( 0.000 5.142 1.685) 5.411 2.605 ( 0.000 1.455 2.254) 2.683 2.772 ( 0.000 0.250 1.301) 1.325 2.913 ( 0.000 0.488 -0.464) 0.673 2.991 ( 0.000 7.142 7.637) 10.456 3.098 ( 0.000 -0.846 -1.693) 1.893 3.150 ( 0.000 -1.524 -2.193) 2.670 3.275 ( 0.000 6.181 2.799) 6.785 3.399 ( 0.000 -3.950 0.061) 3.951 3.405 ( 0.000 -1.267 -2.152) 2.497 3.606 ( 0.000 0.848 2.058) 2.226 3.645 ( 0.000 -0.178 2.822) 2.827 3.832 ( 0.000 -1.935 7.183) 7.439 3.865 ( 0.000 2.399 -1.124) 2.649 4.081 ( 0.000 -0.201 -0.851) 0.875 4.112 ( 0.000 0.106 0.169) 0.200 4.133 ( 0.000 0.468 -5.606) 5.626 4.280 ( 0.000 1.400 -4.695) 4.900 4.560 ( 0.000 -3.253 0.396) 3.277 4.591 ( 0.000 -1.598 -1.275) 2.044 5.302 ( 0.000 0.821 0.028) 0.822 5.363 ( 0.000 1.499 -2.503) 2.917 5.546 ( 0.000 3.582 1.125) 3.755 5.804 ( 0.000 0.015 0.268) 0.268 5.851 ( 0.000 1.101 0.720) 1.315 7.859 ( 0.000 -5.164 1.688) 5.433 7.969 ( 0.000 -1.496 3.404) 3.718 7.998 ( 0.000 -1.130 -1.224) 1.665 8.236 ( 0.000 -0.885 -1.586) 1.816 8.310 ( 0.000 -0.503 2.148) 2.206 8.351 ( 0.000 -1.826 -1.314) 2.249 ======================= Grid point 111 (47/63) ======================= q-point: ( 0.20 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 3.363 -3.693 2.142) 5.435 1.011 ( 0.956 -8.703 -2.477) 9.099 1.144 ( 2.491 -10.397 -2.642) 11.013 1.285 ( 2.696 2.289 0.669) 3.599 1.413 ( 0.042 -5.350 8.960) 10.436 1.634 ( 0.881 -12.623 0.523) 12.664 1.688 ( -1.986 -4.899 -2.907) 6.033 1.817 ( -1.343 -5.936 0.477) 6.104 1.963 ( -0.458 0.823 -0.974) 1.355 2.026 ( 1.866 -8.756 -10.623) 13.892 2.220 ( -5.388 2.544 -0.882) 6.023 2.349 ( 1.172 -0.842 2.282) 2.700 2.637 ( 2.021 1.106 1.809) 2.930 2.754 ( -2.034 -1.039 1.383) 2.670 2.902 ( -1.003 1.201 -0.381) 1.610 2.984 ( -0.927 4.661 4.124) 6.292 3.111 ( -2.739 -0.160 -1.745) 3.251 3.147 ( 3.455 0.912 -0.033) 3.574 3.231 ( -2.649 1.994 -0.536) 3.359 3.381 ( 0.641 0.660 -2.686) 2.839 3.466 ( 2.882 -1.637 3.994) 5.190 3.603 ( 0.450 0.781 1.450) 1.707 3.665 ( 0.912 -0.556 3.790) 3.938 3.838 ( 1.239 -1.294 4.501) 4.844 3.856 ( -1.410 1.595 1.559) 2.639 4.048 ( -2.969 -0.879 -2.130) 3.759 4.107 ( 0.019 -1.831 -0.630) 1.937 4.151 ( 1.103 1.126 -3.479) 3.819 4.270 ( -0.865 0.416 -4.275) 4.381 4.427 ( -6.534 -3.192 -0.525) 7.291 4.751 ( 9.360 -0.449 -0.445) 9.381 5.226 ( -4.978 1.016 -1.612) 5.330 5.431 ( 3.597 2.686 -0.101) 4.491 5.538 ( -0.707 3.435 0.982) 3.642 5.805 ( 0.100 -0.049 0.087) 0.141 5.844 ( -0.678 0.936 0.504) 1.261 7.861 ( 0.250 -5.091 1.795) 5.404 7.929 ( -2.020 -3.038 1.887) 4.107 8.066 ( 4.662 0.032 0.537) 4.693 8.237 ( 0.067 -1.131 -1.364) 1.773 8.296 ( -1.573 -0.634 1.901) 2.547 8.342 ( -0.688 -1.016 -1.102) 1.649 ======================= Grid point 112 (48/63) ======================= q-point: ( 0.40 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 2.296 -5.428 5.815) 8.279 1.033 ( 0.197 -5.944 -1.509) 6.136 1.167 ( 1.288 -6.931 0.294) 7.056 1.348 ( 0.784 0.393 10.363) 10.400 1.391 ( -0.215 -5.673 -5.296) 7.764 1.602 ( -2.198 -8.380 1.893) 8.868 1.705 ( 0.528 -9.128 -2.201) 9.405 1.791 ( 0.267 -1.695 -7.344) 7.542 1.973 ( 2.079 0.227 0.252) 2.106 2.067 ( -3.103 -2.917 -1.728) 4.596 2.159 ( 4.056 -2.101 -3.216) 5.586 2.345 ( -2.559 -2.336 -1.195) 3.665 2.663 ( 0.879 -2.155 1.172) 2.606 2.696 ( -2.943 -3.580 0.450) 4.657 2.898 ( 1.122 1.267 -0.155) 1.700 2.946 ( -2.916 -0.609 -0.357) 3.000 3.054 ( -1.351 3.719 0.348) 3.972 3.176 ( -0.635 1.885 -0.176) 1.997 3.264 ( 4.071 3.637 -2.374) 5.953 3.383 ( -0.922 1.740 -2.646) 3.299 3.513 ( 2.038 -0.463 8.315) 8.574 3.612 ( -0.627 -0.043 3.487) 3.543 3.695 ( 3.544 -1.605 1.376) 4.127 3.789 ( -4.749 0.117 1.219) 4.904 3.891 ( 3.192 0.092 3.606) 4.816 3.982 ( -3.451 -1.377 -0.240) 3.723 4.124 ( 1.625 -2.924 -1.428) 3.638 4.158 ( -0.628 -0.023 -3.259) 3.319 4.252 ( -0.705 -1.807 -0.992) 2.179 4.335 ( -2.492 -2.089 -2.828) 4.310 4.925 ( 7.540 1.583 0.353) 7.712 5.123 ( -5.233 1.880 -2.602) 6.139 5.475 ( 0.976 3.688 2.072) 4.341 5.527 ( -0.324 2.948 -0.000) 2.965 5.811 ( 0.565 0.069 -0.083) 0.575 5.828 ( -0.877 0.499 0.040) 1.010 7.870 ( 0.606 -4.899 2.184) 5.398 7.897 ( -1.198 -4.157 1.594) 4.610 8.157 ( 4.137 -0.171 0.779) 4.213 8.234 ( -1.091 -0.599 -0.005) 1.245 8.254 ( -1.657 -1.319 1.018) 2.350 8.330 ( -0.417 0.379 -1.089) 1.227 ======================= Grid point 115 (49/63) ======================= q-point: ( 0.00 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 1.367 0.000) 1.367 0.815 ( 0.000 -13.946 -0.000) 13.946 0.891 ( 0.000 -15.168 -0.000) 15.168 1.307 ( 0.000 3.044 0.000) 3.044 1.383 ( 0.000 -23.655 -0.000) 23.655 1.508 ( 0.000 -7.471 -0.000) 7.471 1.610 ( 0.000 -4.175 -0.000) 4.175 1.651 ( 0.000 -5.911 -0.000) 5.911 1.895 ( 0.000 -1.024 -0.000) 1.024 2.030 ( 0.000 4.024 0.000) 4.024 2.219 ( 0.000 -4.560 -0.000) 4.560 2.424 ( 0.000 3.788 0.000) 3.788 2.617 ( 0.000 -2.500 -0.000) 2.500 2.785 ( 0.000 -0.136 -0.000) 0.136 2.918 ( 0.000 1.118 0.000) 1.118 3.069 ( 0.000 -1.737 -0.000) 1.737 3.112 ( 0.000 -1.545 -0.000) 1.545 3.181 ( 0.000 8.107 0.000) 8.107 3.309 ( 0.000 1.820 0.000) 1.820 3.354 ( 0.000 -3.344 -0.000) 3.344 3.418 ( 0.000 3.598 0.000) 3.598 3.639 ( 0.000 1.519 0.000) 1.519 3.685 ( 0.000 1.790 0.000) 1.790 3.869 ( 0.000 0.440 0.000) 0.440 3.921 ( 0.000 -3.805 -0.000) 3.805 3.977 ( 0.000 -0.967 -0.000) 0.967 4.097 ( 0.000 0.336 0.000) 0.336 4.120 ( 0.000 0.452 0.000) 0.452 4.287 ( 0.000 2.329 0.000) 2.329 4.520 ( 0.000 -3.746 -0.000) 3.746 4.550 ( 0.000 -1.702 -0.000) 1.702 5.313 ( 0.000 0.840 0.000) 0.840 5.340 ( 0.000 0.158 0.000) 0.158 5.606 ( 0.000 4.139 0.000) 4.139 5.806 ( 0.000 -0.078 -0.000) 0.078 5.873 ( 0.000 1.214 0.000) 1.214 7.801 ( 0.000 -6.368 -0.000) 6.368 7.974 ( 0.000 -1.197 -0.000) 1.197 7.998 ( 0.000 -0.677 -0.000) 0.677 8.190 ( 0.000 -2.350 -0.000) 2.350 8.319 ( 0.000 -1.635 -0.000) 1.635 8.321 ( 0.000 -0.599 -0.000) 0.599 ======================= Grid point 116 (50/63) ======================= q-point: ( 0.20 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 3.660 0.415 0.000) 3.683 0.862 ( 5.504 -11.772 -0.000) 12.996 0.953 ( 5.315 -13.635 -0.000) 14.634 1.306 ( 0.159 1.960 0.000) 1.966 1.444 ( 4.101 -18.303 -0.000) 18.757 1.517 ( 0.781 -8.563 -0.000) 8.599 1.536 ( -4.725 -3.577 -0.000) 5.926 1.718 ( 5.739 -8.183 -0.000) 9.995 1.845 ( -4.163 0.520 0.000) 4.195 1.994 ( -1.946 1.753 0.000) 2.619 2.229 ( -2.574 0.587 0.000) 2.640 2.352 ( -2.820 -1.634 -0.000) 3.260 2.634 ( -0.391 -4.412 -0.000) 4.429 2.764 ( -3.378 0.398 0.000) 3.401 2.897 ( -0.865 -0.465 -0.000) 0.982 3.077 ( -5.980 2.324 0.000) 6.416 3.113 ( 2.240 1.150 0.000) 2.518 3.151 ( 1.563 3.491 0.000) 3.825 3.275 ( -2.664 1.436 0.000) 3.026 3.334 ( 2.117 0.809 0.000) 2.266 3.510 ( 5.363 -0.474 -0.000) 5.384 3.630 ( 0.008 1.974 0.000) 1.974 3.729 ( 1.558 2.262 0.000) 2.747 3.831 ( -1.578 -1.128 -0.000) 1.940 3.911 ( -3.545 -3.276 -0.000) 4.827 3.968 ( 0.748 -1.110 -0.000) 1.338 4.077 ( -0.591 -0.039 -0.000) 0.593 4.126 ( -0.685 -1.564 -0.000) 1.707 4.255 ( -1.707 0.455 0.000) 1.767 4.380 ( -6.864 -3.405 -0.000) 7.662 4.738 ( 11.329 -0.365 -0.000) 11.335 5.220 ( -4.627 1.285 0.000) 4.802 5.456 ( 5.664 2.357 0.000) 6.135 5.599 ( -0.786 4.305 0.000) 4.376 5.804 ( -0.114 -0.204 -0.000) 0.234 5.861 ( -1.132 1.001 0.000) 1.510 7.805 ( 0.422 -6.328 -0.000) 6.342 7.903 ( -3.308 -4.087 -0.000) 5.257 8.091 ( 5.238 1.550 0.000) 5.463 8.191 ( 0.171 -2.298 -0.000) 2.304 8.304 ( -0.986 -1.427 -0.000) 1.734 8.322 ( -0.283 -0.023 -0.000) 0.284 ======================= Grid point 117 (51/63) ======================= q-point: ( 0.40 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 4.449 -3.008 -0.000) 5.370 0.944 ( -0.558 -6.040 -0.000) 6.066 1.069 ( 8.229 -9.746 -0.000) 12.755 1.241 ( -7.650 -5.967 -0.000) 9.702 1.497 ( 1.397 -11.805 -0.000) 11.887 1.516 ( 0.709 -5.721 -0.000) 5.764 1.543 ( 4.315 -3.797 -0.000) 5.748 1.676 ( -7.705 1.188 0.000) 7.796 1.961 ( 10.442 -6.828 -0.000) 12.476 2.000 ( 3.727 1.517 0.000) 4.024 2.126 ( -3.291 0.505 0.000) 3.330 2.283 ( -8.866 -4.353 -0.000) 9.876 2.607 ( 0.140 -7.309 -0.000) 7.310 2.666 ( -4.908 -3.556 -0.000) 6.061 2.908 ( 1.591 1.222 0.000) 2.006 2.960 ( -4.160 2.325 0.000) 4.766 3.139 ( 1.376 4.952 0.000) 5.139 3.170 ( -1.415 4.177 0.000) 4.410 3.307 ( 4.453 1.105 0.000) 4.588 3.359 ( -0.358 0.805 0.000) 0.881 3.619 ( 5.835 -3.517 -0.000) 6.813 3.648 ( 2.175 2.574 0.000) 3.370 3.694 ( -3.312 1.491 0.000) 3.632 3.757 ( -6.760 -2.488 -0.000) 7.203 3.915 ( 3.980 -0.807 -0.000) 4.061 3.978 ( -1.226 0.248 0.000) 1.251 4.072 ( 0.543 -3.634 -0.000) 3.675 4.101 ( -1.523 -2.854 -0.000) 3.235 4.241 ( 0.183 -0.944 -0.000) 0.961 4.273 ( -3.599 -3.110 -0.000) 4.757 4.954 ( 10.156 2.144 0.000) 10.380 5.118 ( -6.483 2.636 0.000) 6.999 5.535 ( 2.694 3.374 0.000) 4.318 5.575 ( -1.610 4.110 0.000) 4.414 5.809 ( 0.830 -0.112 -0.000) 0.837 5.834 ( -1.499 0.457 0.000) 1.568 7.820 ( 1.155 -6.178 -0.000) 6.285 7.851 ( -2.089 -5.654 -0.000) 6.028 8.172 ( 2.640 0.279 0.000) 2.655 8.194 ( -0.070 -1.869 -0.000) 1.870 8.292 ( 0.101 -0.040 -0.000) 0.108 8.308 ( -1.118 0.876 0.000) 1.421 ======================= Grid point 140 (52/63) ======================= q-point: ( 0.00 0.38 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 -0.000 3.302) 3.302 1.006 ( 0.000 0.000 -0.801) 0.801 1.279 ( 0.000 0.000 -3.233) 3.233 1.444 ( 0.000 -0.000 8.726) 8.726 1.506 ( 0.000 0.000 -1.345) 1.345 1.726 ( 0.000 0.000 -0.565) 0.565 1.784 ( 0.000 -0.000 2.680) 2.680 1.971 ( 0.000 -0.000 2.994) 2.994 2.010 ( 0.000 -0.000 1.237) 1.237 2.175 ( 0.000 -0.000 0.087) 0.087 2.348 ( 0.000 0.000 -3.572) 3.572 2.366 ( 0.000 0.000 -0.053) 0.053 2.527 ( 0.000 -0.000 7.060) 7.060 2.701 ( 0.000 0.000 -4.772) 4.772 2.745 ( 0.000 -0.000 1.039) 1.039 2.920 ( 0.000 0.000 -1.079) 1.079 2.961 ( 0.000 -0.000 4.070) 4.070 3.176 ( 0.000 -0.000 3.051) 3.051 3.227 ( 0.000 0.000 -3.472) 3.472 3.502 ( 0.000 -0.000 1.342) 1.342 3.521 ( 0.000 -0.000 0.065) 0.065 3.530 ( 0.000 -0.000 5.241) 5.241 3.543 ( 0.000 -0.000 4.373) 4.373 3.796 ( 0.000 0.000 -2.708) 2.708 3.835 ( 0.000 -0.000 5.448) 5.448 3.959 ( 0.000 0.000 -1.355) 1.355 4.125 ( 0.000 0.000 -0.312) 0.312 4.263 ( 0.000 0.000 -5.075) 5.075 4.426 ( 0.000 0.000 -8.864) 8.864 4.578 ( 0.000 -0.000 1.847) 1.847 4.603 ( 0.000 -0.000 1.798) 1.798 5.287 ( 0.000 0.000 -0.294) 0.294 5.353 ( 0.000 0.000 -1.413) 1.413 5.488 ( 0.000 0.000 -0.971) 0.971 5.801 ( 0.000 -0.000 0.188) 0.188 5.817 ( 0.000 -0.000 0.449) 0.449 7.910 ( 0.000 -0.000 3.785) 3.785 7.927 ( 0.000 -0.000 4.001) 4.001 8.052 ( 0.000 0.000 -2.294) 2.294 8.257 ( 0.000 -0.000 0.260) 0.260 8.262 ( 0.000 -0.000 4.260) 4.260 8.423 ( 0.000 0.000 -1.749) 1.749 ======================= Grid point 142 (53/63) ======================= q-point: ( 0.20 0.38 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 4.548 -0.000 1.620) 4.828 0.976 ( -1.967 -0.000 1.155) 2.281 1.311 ( 1.605 0.000 -1.462) 2.171 1.354 ( -6.654 -0.000 7.870) 10.306 1.551 ( 4.554 0.000 -4.362) 6.306 1.768 ( 2.445 0.000 -2.434) 3.450 1.814 ( 3.048 -0.000 3.378) 4.550 1.890 ( -4.528 -0.000 2.190) 5.030 2.091 ( 4.018 -0.000 3.086) 5.066 2.098 ( -5.684 -0.000 0.532) 5.709 2.311 ( -3.155 0.000 -2.210) 3.852 2.375 ( -0.987 -0.000 0.259) 1.021 2.550 ( 2.592 -0.000 4.196) 4.932 2.661 ( -1.409 0.000 -2.081) 2.513 2.829 ( 5.577 0.000 -1.193) 5.703 2.917 ( 0.837 -0.000 1.666) 1.865 3.018 ( 4.265 -0.000 1.943) 4.687 3.170 ( -0.516 -0.000 1.841) 1.912 3.239 ( 0.907 0.000 -3.964) 4.067 3.465 ( -3.874 0.000 -0.784) 3.952 3.476 ( -2.209 -0.000 6.208) 6.589 3.503 ( -1.611 -0.000 0.443) 1.671 3.610 ( 3.645 -0.000 4.393) 5.708 3.767 ( -2.297 -0.000 0.265) 2.312 3.842 ( 0.939 -0.000 4.386) 4.485 3.965 ( -0.064 0.000 -0.318) 0.325 4.133 ( 0.792 -0.000 0.489) 0.931 4.249 ( -1.558 0.000 -3.767) 4.077 4.418 ( -0.724 0.000 -7.977) 8.010 4.470 ( -4.849 -0.000 0.251) 4.855 4.741 ( 8.252 -0.000 1.139) 8.331 5.210 ( -5.983 0.000 -0.803) 6.036 5.397 ( 2.523 0.000 -0.979) 2.706 5.480 ( -0.724 0.000 -0.997) 1.232 5.804 ( 0.264 -0.000 0.091) 0.279 5.817 ( -0.055 -0.000 0.286) 0.291 7.906 ( -0.284 -0.000 3.917) 3.928 7.922 ( -0.429 -0.000 4.125) 4.148 8.084 ( 2.936 0.000 -1.495) 3.294 8.251 ( -1.226 -0.000 3.841) 4.032 8.265 ( 0.865 -0.000 0.152) 0.879 8.399 ( -2.299 0.000 -1.544) 2.769 ======================= Grid point 144 (54/63) ======================= q-point: ( 0.40 0.38 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.902 -0.000 3.381) 3.500 0.989 ( -0.255 -0.000 2.044) 2.060 1.276 ( -0.093 -0.000 3.663) 3.664 1.309 ( -1.741 0.000 -0.183) 1.751 1.653 ( 5.243 0.000 -5.687) 7.735 1.751 ( -4.403 0.000 -5.685) 7.190 1.854 ( 1.309 -0.000 3.962) 4.173 1.875 ( 1.096 -0.000 4.200) 4.341 2.032 ( 1.132 -0.000 0.298) 1.170 2.107 ( -3.178 -0.000 1.862) 3.683 2.276 ( 0.800 -0.000 0.460) 0.923 2.325 ( -3.318 -0.000 1.066) 3.485 2.607 ( 2.610 -0.000 0.062) 2.611 2.643 ( -1.085 0.000 -1.513) 1.861 2.930 ( 3.818 -0.000 1.100) 3.973 2.948 ( 1.450 -0.000 2.932) 3.271 3.099 ( 3.652 0.000 -0.360) 3.669 3.152 ( -1.676 0.000 -2.261) 2.814 3.264 ( 2.540 0.000 -2.120) 3.308 3.359 ( -6.292 0.000 -3.383) 7.143 3.455 ( 0.018 -0.000 5.855) 5.855 3.471 ( -1.415 -0.000 3.394) 3.678 3.674 ( 2.878 -0.000 4.389) 5.249 3.723 ( -2.240 -0.000 3.514) 4.167 3.880 ( 2.893 -0.000 2.446) 3.788 3.939 ( -2.579 -0.000 1.194) 2.842 4.156 ( 1.728 -0.000 1.185) 2.095 4.202 ( -2.824 0.000 -0.430) 2.857 4.405 ( -0.432 0.000 -5.806) 5.822 4.411 ( -1.343 0.000 -3.082) 3.362 4.909 ( 8.765 0.000 -0.223) 8.768 5.073 ( -7.852 0.000 -0.869) 7.900 5.437 ( 1.581 0.000 -0.945) 1.842 5.462 ( -1.089 0.000 -1.005) 1.482 5.810 ( 0.302 0.000 -0.048) 0.306 5.815 ( -0.169 -0.000 0.015) 0.169 7.904 ( 0.194 -0.000 4.245) 4.249 7.912 ( -0.543 -0.000 4.317) 4.351 8.151 ( 3.551 -0.000 0.422) 3.576 8.213 ( -2.644 -0.000 2.513) 3.648 8.293 ( 2.117 0.000 -0.310) 2.140 8.344 ( -2.950 0.000 -1.006) 3.117 ======================= Grid point 150 (55/63) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 -7.300 1.850) 7.531 1.061 ( 0.000 6.464 1.101) 6.557 1.192 ( 0.000 -3.620 -3.880) 5.306 1.429 ( 0.000 -8.025 -1.580) 8.179 1.586 ( 0.000 -7.407 13.776) 15.641 1.703 ( 0.000 3.733 -3.430) 5.070 1.851 ( 0.000 -2.662 2.606) 3.725 1.960 ( 0.000 -4.127 -0.240) 4.134 2.023 ( 0.000 -3.856 2.371) 4.526 2.216 ( 0.000 5.253 0.587) 5.286 2.219 ( 0.000 -6.707 -6.404) 9.273 2.363 ( 0.000 -2.860 -1.259) 3.125 2.531 ( 0.000 -1.337 0.849) 1.583 2.762 ( 0.000 11.666 1.187) 11.726 2.763 ( 0.000 0.327 0.767) 0.833 2.909 ( 0.000 0.024 -0.385) 0.386 3.059 ( 0.000 2.686 3.930) 4.760 3.174 ( 0.000 -0.501 -2.186) 2.243 3.202 ( 0.000 0.279 1.165) 1.198 3.469 ( 0.000 -2.815 -3.091) 4.181 3.499 ( 0.000 -3.224 0.737) 3.307 3.600 ( 0.000 -0.450 2.627) 2.665 3.618 ( 0.000 1.784 1.653) 2.432 3.785 ( 0.000 3.369 -0.992) 3.512 3.904 ( 0.000 -3.789 6.348) 7.393 4.004 ( 0.000 4.447 2.555) 5.129 4.114 ( 0.000 -0.114 -0.621) 0.631 4.148 ( 0.000 -0.192 -6.650) 6.653 4.266 ( 0.000 -0.215 -8.817) 8.819 4.618 ( 0.000 -1.366 0.901) 1.637 4.629 ( 0.000 -1.105 2.758) 2.971 5.287 ( 0.000 0.399 -0.077) 0.407 5.347 ( 0.000 0.095 -0.166) 0.191 5.478 ( 0.000 1.793 -0.771) 1.952 5.806 ( 0.000 -0.125 0.320) 0.343 5.828 ( 0.000 0.697 0.312) 0.764 7.950 ( 0.000 -2.240 2.476) 3.339 7.987 ( 0.000 -0.093 2.669) 2.671 8.018 ( 0.000 -0.474 -1.282) 1.367 8.255 ( 0.000 -0.511 -0.185) 0.544 8.319 ( 0.000 -0.241 2.448) 2.460 8.388 ( 0.000 -0.974 -1.422) 1.724 ======================= Grid point 151 (56/63) ======================= q-point: ( 0.20 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 3.498 -6.419 2.508) 7.729 1.068 ( 0.841 4.065 3.088) 5.174 1.250 ( 4.153 -1.929 -3.613) 5.833 1.408 ( -1.527 -8.686 -0.155) 8.821 1.535 ( -3.836 -1.216 8.455) 9.364 1.710 ( -0.248 1.203 -2.933) 3.180 1.855 ( 0.415 -4.910 2.530) 5.539 1.911 ( -1.709 -3.205 0.067) 3.633 2.052 ( 0.384 -5.522 -1.049) 5.634 2.129 ( -5.831 2.930 -1.246) 6.644 2.259 ( 2.020 -5.708 -0.815) 6.110 2.381 ( 0.954 -1.364 1.082) 1.985 2.557 ( 2.353 0.795 0.014) 2.484 2.719 ( -2.861 8.439 0.364) 8.918 2.808 ( 3.865 0.512 -0.372) 3.917 2.931 ( 2.063 0.575 -0.109) 2.144 3.096 ( 2.830 2.472 4.019) 5.501 3.135 ( -2.659 -0.578 -2.980) 4.035 3.215 ( -0.132 -0.774 0.189) 0.808 3.392 ( -5.293 -1.364 -4.642) 7.171 3.509 ( 0.632 -1.507 2.274) 2.800 3.582 ( -1.196 2.574 2.010) 3.478 3.670 ( 3.999 -1.402 2.581) 4.962 3.809 ( 1.120 1.904 2.554) 3.377 3.900 ( -0.224 -3.569 5.529) 6.584 4.000 ( -0.372 3.822 0.992) 3.966 4.132 ( 1.021 -0.258 -1.403) 1.754 4.144 ( 0.054 -0.019 -5.534) 5.534 4.271 ( 0.762 -0.554 -7.598) 7.656 4.485 ( -6.593 -1.373 1.252) 6.850 4.770 ( 7.628 -0.743 1.754) 7.862 5.209 ( -5.755 0.402 -0.148) 5.771 5.392 ( 2.446 0.534 0.039) 2.504 5.472 ( -0.542 1.829 -0.792) 2.066 5.806 ( 0.082 -0.108 0.181) 0.226 5.824 ( -0.338 0.597 0.179) 0.709 7.949 ( 0.038 -2.048 2.514) 3.243 7.977 ( -0.570 -0.977 2.526) 2.767 8.064 ( 3.984 0.097 -0.653) 4.038 8.261 ( 0.602 -0.688 -0.184) 0.932 8.303 ( -1.738 -0.063 2.171) 2.782 8.369 ( -1.791 -0.806 -1.196) 2.299 ======================= Grid point 152 (57/63) ======================= q-point: ( 0.40 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 2.554 -5.457 4.406) 7.464 1.085 ( 0.517 1.933 2.585) 3.269 1.296 ( 1.413 -2.387 1.698) 3.252 1.359 ( -3.739 -2.398 7.379) 8.613 1.523 ( 2.581 -4.090 -4.414) 6.547 1.668 ( -3.178 1.314 -4.951) 6.028 1.875 ( 1.610 -4.444 1.878) 5.086 1.924 ( 1.598 -4.572 0.979) 4.941 2.026 ( -3.073 0.350 -0.951) 3.236 2.039 ( -1.638 -2.881 -4.734) 5.779 2.286 ( 0.780 -5.569 4.589) 7.258 2.380 ( -0.861 0.040 2.089) 2.260 2.608 ( 2.662 3.388 -0.979) 4.419 2.663 ( -2.670 5.986 -1.044) 6.637 2.912 ( 5.767 -3.187 0.098) 6.590 2.976 ( 1.844 -0.294 0.261) 1.886 3.063 ( -3.648 -2.347 -1.542) 4.604 3.137 ( -0.636 2.886 -3.147) 4.317 3.198 ( -0.089 -1.860 -0.369) 1.898 3.315 ( -2.027 4.023 -3.784) 5.883 3.521 ( 0.493 -0.796 4.673) 4.765 3.571 ( -0.120 2.835 2.026) 3.487 3.746 ( 3.645 -1.722 3.930) 5.630 3.802 ( -1.788 -0.352 5.432) 5.730 3.904 ( 0.648 -2.193 3.356) 4.061 3.981 ( -1.426 2.062 0.440) 2.545 4.140 ( 0.307 0.095 -4.123) 4.135 4.153 ( 0.200 0.369 -3.473) 3.498 4.302 ( 2.336 -1.679 -3.329) 4.400 4.377 ( -4.210 -1.022 -0.608) 4.374 4.920 ( 7.383 -0.587 1.306) 7.521 5.083 ( -6.775 1.281 -0.129) 6.896 5.425 ( 0.881 0.400 0.305) 1.015 5.462 ( -0.384 2.209 -0.935) 2.429 5.809 ( 0.227 0.016 -0.021) 0.228 5.816 ( -0.371 0.352 -0.052) 0.514 7.954 ( 0.391 -1.924 2.758) 3.385 7.966 ( -0.556 -1.473 2.599) 3.039 8.155 ( 4.944 0.123 0.161) 4.948 8.244 ( -3.710 -0.251 1.086) 3.874 8.285 ( 1.205 -0.737 -0.002) 1.412 8.329 ( -1.959 -0.154 -0.663) 2.074 ======================= Grid point 155 (58/63) ======================= q-point: ( 0.00 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 -6.422 -0.000) 6.422 1.083 ( 0.000 -8.207 -0.000) 8.207 1.130 ( 0.000 1.270 0.000) 1.270 1.303 ( 0.000 -7.962 -0.000) 7.962 1.684 ( 0.000 -9.094 -0.000) 9.094 1.711 ( 0.000 1.890 0.000) 1.890 1.746 ( 0.000 -8.232 -0.000) 8.232 1.914 ( 0.000 -4.747 -0.000) 4.747 1.979 ( 0.000 -14.926 -0.000) 14.926 2.002 ( 0.000 -2.471 -0.000) 2.471 2.294 ( 0.000 6.308 0.000) 6.308 2.318 ( 0.000 -3.951 -0.000) 3.951 2.583 ( 0.000 4.867 0.000) 4.867 2.776 ( 0.000 0.669 0.000) 0.669 2.906 ( 0.000 0.115 0.000) 0.115 2.919 ( 0.000 12.509 0.000) 12.509 3.091 ( 0.000 -0.890 -0.000) 0.890 3.145 ( 0.000 -1.068 -0.000) 1.068 3.264 ( 0.000 3.613 0.000) 3.613 3.397 ( 0.000 -1.897 -0.000) 1.897 3.455 ( 0.000 -4.695 -0.000) 4.695 3.617 ( 0.000 0.160 0.000) 0.160 3.642 ( 0.000 1.397 0.000) 1.397 3.822 ( 0.000 3.453 0.000) 3.453 3.989 ( 0.000 -0.539 -0.000) 0.539 4.022 ( 0.000 -3.191 -0.000) 3.191 4.072 ( 0.000 1.185 0.000) 1.185 4.109 ( 0.000 0.251 0.000) 0.251 4.199 ( 0.000 3.735 0.000) 3.735 4.601 ( 0.000 -2.692 -0.000) 2.692 4.623 ( 0.000 -3.290 -0.000) 3.290 5.293 ( 0.000 0.728 0.000) 0.728 5.340 ( 0.000 -0.294 -0.000) 0.294 5.509 ( 0.000 3.711 0.000) 3.711 5.807 ( 0.000 -0.078 -0.000) 0.078 5.843 ( 0.000 1.187 0.000) 1.187 7.933 ( 0.000 -4.206 -0.000) 4.206 7.999 ( 0.000 -0.847 -0.000) 0.847 8.009 ( 0.000 -0.273 -0.000) 0.273 8.239 ( 0.000 -1.537 -0.000) 1.537 8.336 ( 0.000 -0.535 -0.000) 0.535 8.360 ( 0.000 -1.565 -0.000) 1.565 ======================= Grid point 156 (59/63) ======================= q-point: ( 0.20 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 5.304 -5.607 -0.000) 7.719 1.088 ( 0.883 -5.786 -0.000) 5.853 1.208 ( 6.651 -0.279 -0.000) 6.657 1.282 ( -1.254 -7.732 -0.000) 7.833 1.647 ( -5.355 -2.553 -0.000) 5.932 1.686 ( -1.911 -4.677 -0.000) 5.052 1.751 ( 1.201 -7.032 -0.000) 7.134 1.856 ( -3.806 -4.216 -0.000) 5.680 1.952 ( -0.085 -5.900 -0.000) 5.901 2.093 ( 5.819 -12.269 -0.000) 13.580 2.177 ( -7.165 2.574 0.000) 7.614 2.395 ( 2.802 -1.282 -0.000) 3.081 2.608 ( 2.188 5.192 0.000) 5.634 2.775 ( -1.147 0.043 0.000) 1.148 2.854 ( -2.001 6.472 0.000) 6.774 2.952 ( 1.699 3.749 0.000) 4.116 3.079 ( -2.640 -0.830 -0.000) 2.767 3.163 ( 2.620 -1.261 -0.000) 2.907 3.233 ( -4.672 2.037 0.000) 5.097 3.325 ( -1.383 -0.054 -0.000) 1.384 3.524 ( 3.775 -0.315 -0.000) 3.788 3.624 ( -0.312 0.120 0.000) 0.334 3.669 ( 2.786 0.640 0.000) 2.859 3.843 ( 1.862 0.536 0.000) 1.937 3.971 ( -3.099 -1.071 -0.000) 3.279 4.000 ( -0.898 -1.918 -0.000) 2.118 4.070 ( 0.991 0.669 0.000) 1.196 4.136 ( 0.723 0.902 0.000) 1.156 4.208 ( 1.593 1.752 0.000) 2.368 4.467 ( -6.882 -3.185 -0.000) 7.583 4.769 ( 8.232 -1.768 -0.000) 8.420 5.206 ( -5.738 0.001 0.000) 5.738 5.407 ( 3.491 1.575 0.000) 3.830 5.501 ( -0.754 3.612 0.000) 3.690 5.806 ( -0.010 -0.103 -0.000) 0.104 5.836 ( -0.638 1.000 0.000) 1.186 7.935 ( 0.212 -4.045 -0.000) 4.050 7.978 ( -0.969 -2.271 -0.000) 2.469 8.067 ( 4.335 0.693 0.000) 4.390 8.242 ( 0.290 -1.723 -0.000) 1.747 8.323 ( -1.412 0.016 0.000) 1.413 8.343 ( -1.478 -1.514 -0.000) 2.116 ======================= Grid point 157 (60/63) ======================= q-point: ( 0.40 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 5.515 -4.600 -0.000) 7.181 1.071 ( -3.587 -3.956 -0.000) 5.340 1.301 ( 4.123 -8.943 -0.000) 9.848 1.338 ( 3.686 -0.914 -0.000) 3.798 1.538 ( -3.405 -2.661 -0.000) 4.321 1.591 ( -6.258 2.029 0.000) 6.579 1.796 ( 2.479 -9.962 -0.000) 10.266 1.825 ( -0.357 -10.474 -0.000) 10.480 1.960 ( 1.671 -0.220 -0.000) 1.685 2.041 ( -6.193 1.717 0.000) 6.426 2.232 ( 8.313 -8.808 -0.000) 12.111 2.378 ( -5.059 -3.040 -0.000) 5.902 2.656 ( 2.609 4.108 0.000) 4.867 2.713 ( -3.527 2.152 0.000) 4.132 2.885 ( 4.055 -0.772 -0.000) 4.128 2.965 ( -2.308 -2.566 -0.000) 3.451 3.032 ( 0.488 2.021 0.000) 2.079 3.099 ( -5.338 0.851 0.000) 5.406 3.257 ( 3.847 3.065 0.000) 4.919 3.310 ( -1.464 3.310 0.000) 3.620 3.584 ( 2.162 2.077 0.000) 2.998 3.611 ( -0.890 2.626 0.000) 2.773 3.740 ( 4.712 -3.980 -0.000) 6.168 3.837 ( -4.107 -2.865 -0.000) 5.008 3.936 ( 1.467 -1.109 -0.000) 1.840 3.977 ( -1.841 -0.333 -0.000) 1.871 4.099 ( 1.570 1.018 0.000) 1.872 4.125 ( -1.176 1.289 0.000) 1.744 4.263 ( 3.676 -1.491 -0.000) 3.967 4.349 ( -5.179 -2.813 -0.000) 5.894 4.931 ( 8.241 -0.091 -0.000) 8.241 5.082 ( -7.066 0.434 0.000) 7.080 5.457 ( 1.782 2.772 0.000) 3.296 5.483 ( -1.051 3.310 0.000) 3.473 5.810 ( 0.378 0.052 0.000) 0.381 5.821 ( -0.754 0.524 0.000) 0.918 7.943 ( 0.686 -3.798 -0.000) 3.860 7.960 ( -0.928 -3.272 -0.000) 3.401 8.161 ( 4.889 0.463 0.000) 4.911 8.236 ( -1.954 -1.419 -0.000) 2.414 8.293 ( -0.473 0.368 0.000) 0.599 8.311 ( -1.642 -1.047 -0.000) 1.947 ======================= Grid point 195 (61/63) ======================= q-point: ( 0.00 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.000 -0.000 -0.000) 0.000 0.989 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 -0.000 -0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 -0.000 -0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 -0.000 -0.000) 0.000 2.079 ( 0.000 -0.000 -0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 -0.000 -0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 -0.000 -0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 -0.000 -0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 -0.000 -0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 -0.000 -0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 5.283 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.810 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 7.986 ( 0.000 0.000 0.000) 0.000 8.010 ( 0.000 0.000 0.000) 0.000 8.011 ( 0.000 0.000 0.000) 0.000 8.258 ( 0.000 0.000 0.000) 0.000 8.343 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 197 (62/63) ======================= q-point: ( 0.20 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 1.566 0.000 0.000) 1.566 1.063 ( 5.560 0.000 0.000) 5.560 1.223 ( 3.752 0.000 0.000) 3.752 1.459 ( -0.916 0.000 0.000) 0.916 1.591 ( -4.375 0.000 0.000) 4.375 1.726 ( -5.632 0.000 0.000) 5.632 1.904 ( -2.261 0.000 0.000) 2.261 1.923 ( 2.510 -0.000 -0.000) 2.510 2.071 ( -0.663 0.000 0.000) 0.663 2.099 ( -6.437 0.000 0.000) 6.437 2.306 ( 6.029 0.000 0.000) 6.029 2.391 ( 1.967 0.000 0.000) 1.967 2.595 ( 0.407 -0.000 -0.000) 0.407 2.612 ( -2.493 0.000 0.000) 2.493 2.803 ( 4.263 0.000 0.000) 4.263 2.923 ( 1.731 0.000 0.000) 1.731 3.110 ( -3.596 0.000 0.000) 3.596 3.141 ( 2.628 0.000 0.000) 2.628 3.223 ( 0.653 0.000 0.000) 0.653 3.334 ( -7.769 0.000 0.000) 7.769 3.534 ( 1.010 -0.000 -0.000) 1.010 3.580 ( -1.124 0.000 0.000) 1.124 3.713 ( 4.400 0.000 0.000) 4.400 3.819 ( 4.793 0.000 0.000) 4.793 3.971 ( -0.976 0.000 0.000) 0.976 4.033 ( -2.258 0.000 0.000) 2.258 4.072 ( -0.213 0.000 0.000) 0.213 4.100 ( -0.420 -0.000 -0.000) 0.420 4.195 ( 4.263 0.000 0.000) 4.263 4.508 ( -6.960 0.000 0.000) 6.960 4.795 ( 7.229 0.000 0.000) 7.229 5.209 ( -5.737 0.000 0.000) 5.737 5.389 ( 2.219 0.000 0.000) 2.219 5.450 ( -0.498 0.000 0.000) 0.498 5.810 ( -0.054 0.000 0.000) 0.054 5.821 ( -0.368 -0.000 -0.000) 0.368 7.984 ( 0.090 0.000 0.000) 0.090 8.008 ( -0.292 0.000 0.000) 0.292 8.057 ( 4.164 0.000 0.000) 4.164 8.265 ( 0.742 0.000 0.000) 0.742 8.321 ( -2.265 0.000 0.000) 2.265 8.363 ( -1.576 0.000 0.000) 1.576 ======================= Grid point 199 (63/63) ======================= q-point: ( 0.40 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 3.381 0.000 0.000) 3.381 1.109 ( -1.546 -0.000 -0.000) 1.546 1.336 ( 7.158 0.000 0.000) 7.158 1.474 ( -6.857 0.000 0.000) 6.857 1.489 ( 4.474 -0.000 -0.000) 4.474 1.607 ( -6.606 0.000 0.000) 6.606 1.891 ( 1.558 0.000 0.000) 1.558 1.959 ( -3.564 0.000 0.000) 3.564 2.002 ( 1.488 0.000 0.000) 1.488 2.051 ( -1.756 0.000 0.000) 1.756 2.380 ( 1.892 -0.000 -0.000) 1.892 2.404 ( -0.598 0.000 0.000) 0.598 2.581 ( -0.175 0.000 0.000) 0.175 2.593 ( -0.733 0.000 0.000) 0.733 2.941 ( 8.999 -0.000 -0.000) 8.999 2.968 ( 2.734 0.000 0.000) 2.734 3.039 ( -3.118 0.000 0.000) 3.118 3.133 ( -7.423 0.000 0.000) 7.423 3.214 ( -0.591 0.000 0.000) 0.591 3.223 ( -0.443 0.000 0.000) 0.443 3.559 ( 1.291 0.000 0.000) 1.291 3.574 ( -0.143 0.000 0.000) 0.143 3.800 ( 4.499 0.000 0.000) 4.499 3.867 ( -1.048 0.000 0.000) 1.048 3.955 ( 0.472 0.000 0.000) 0.472 3.988 ( -2.223 0.000 0.000) 2.223 4.077 ( 0.644 0.000 0.000) 0.644 4.090 ( -0.621 -0.000 -0.000) 0.621 4.286 ( 4.848 0.000 0.000) 4.848 4.385 ( -5.528 0.000 0.000) 5.528 4.938 ( 7.393 -0.000 -0.000) 7.393 5.081 ( -7.144 0.000 0.000) 7.144 5.421 ( 1.139 0.000 0.000) 1.139 5.438 ( -0.680 0.000 0.000) 0.680 5.809 ( 0.076 0.000 0.000) 0.076 5.813 ( -0.324 -0.000 -0.000) 0.324 7.990 ( 0.484 0.000 0.000) 0.484 8.000 ( -0.508 0.000 0.000) 0.508 8.155 ( 5.461 0.000 0.000) 5.461 8.255 ( -4.456 0.000 0.000) 4.456 8.288 ( 1.653 0.000 0.000) 1.653 8.326 ( -2.107 0.000 0.000) 2.107 =================== 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 3/13440 10.0 20.199 28.002 27.614 0.000 0.000 -0.000 3/13440 20.0 5.501 8.972 8.017 0.000 0.000 -0.000 3/13440 30.0 3.112 4.987 4.419 0.000 0.000 -0.000 3/13440 40.0 2.211 3.386 3.049 0.000 0.000 -0.000 3/13440 50.0 1.750 2.558 2.348 0.000 0.000 -0.000 3/13440 60.0 1.468 2.062 1.922 0.000 0.000 -0.000 3/13440 70.0 1.274 1.732 1.635 0.000 0.000 -0.000 3/13440 80.0 1.130 1.497 1.426 0.000 0.000 -0.000 3/13440 90.0 1.017 1.320 1.267 0.000 0.000 -0.000 3/13440 100.0 0.926 1.183 1.141 0.000 0.000 -0.000 3/13440 110.0 0.850 1.073 1.039 0.000 0.000 -0.000 3/13440 120.0 0.786 0.982 0.954 0.000 0.000 -0.000 3/13440 130.0 0.731 0.906 0.883 0.000 0.000 -0.000 3/13440 140.0 0.683 0.841 0.821 0.000 0.000 -0.000 3/13440 150.0 0.642 0.785 0.768 0.000 0.000 -0.000 3/13440 160.0 0.605 0.736 0.722 0.000 0.000 -0.000 3/13440 170.0 0.572 0.694 0.680 0.000 0.000 -0.000 3/13440 180.0 0.542 0.656 0.644 0.000 0.000 -0.000 3/13440 190.0 0.516 0.622 0.611 0.000 0.000 -0.000 3/13440 200.0 0.492 0.591 0.582 0.000 0.000 -0.000 3/13440 210.0 0.470 0.564 0.555 0.000 0.000 -0.000 3/13440 220.0 0.450 0.539 0.530 0.000 0.000 -0.000 3/13440 230.0 0.431 0.516 0.508 0.000 0.000 -0.000 3/13440 240.0 0.414 0.495 0.488 0.000 0.000 -0.000 3/13440 250.0 0.399 0.475 0.469 0.000 0.000 -0.000 3/13440 260.0 0.384 0.458 0.451 0.000 0.000 -0.000 3/13440 270.0 0.371 0.441 0.435 0.000 0.000 -0.000 3/13440 280.0 0.358 0.426 0.420 0.000 0.000 -0.000 3/13440 290.0 0.346 0.411 0.406 0.000 0.000 -0.000 3/13440 300.0 0.335 0.398 0.393 0.000 0.000 -0.000 3/13440 310.0 0.325 0.386 0.381 0.000 0.000 -0.000 3/13440 320.0 0.315 0.374 0.369 0.000 0.000 -0.000 3/13440 330.0 0.306 0.363 0.358 0.000 0.000 -0.000 3/13440 340.0 0.298 0.353 0.348 0.000 0.000 -0.000 3/13440 350.0 0.289 0.343 0.339 0.000 0.000 -0.000 3/13440 360.0 0.282 0.333 0.329 0.000 0.000 -0.000 3/13440 370.0 0.274 0.325 0.321 0.000 0.000 -0.000 3/13440 380.0 0.268 0.316 0.313 0.000 0.000 -0.000 3/13440 390.0 0.261 0.309 0.305 0.000 0.000 -0.000 3/13440 400.0 0.255 0.301 0.297 0.000 0.000 -0.000 3/13440 410.0 0.249 0.294 0.290 0.000 0.000 -0.000 3/13440 420.0 0.243 0.287 0.284 0.000 0.000 -0.000 3/13440 430.0 0.238 0.281 0.277 0.000 0.000 -0.000 3/13440 440.0 0.232 0.274 0.271 0.000 0.000 -0.000 3/13440 450.0 0.227 0.269 0.265 0.000 0.000 -0.000 3/13440 460.0 0.223 0.263 0.260 0.000 0.000 -0.000 3/13440 470.0 0.218 0.257 0.254 0.000 0.000 -0.000 3/13440 480.0 0.214 0.252 0.249 0.000 0.000 -0.000 3/13440 490.0 0.210 0.247 0.244 0.000 0.000 -0.000 3/13440 500.0 0.206 0.242 0.240 0.000 0.000 -0.000 3/13440 510.0 0.202 0.238 0.235 0.000 0.000 -0.000 3/13440 520.0 0.198 0.233 0.231 0.000 0.000 -0.000 3/13440 530.0 0.194 0.229 0.226 0.000 0.000 -0.000 3/13440 540.0 0.191 0.225 0.222 0.000 0.000 -0.000 3/13440 550.0 0.187 0.221 0.218 0.000 0.000 -0.000 3/13440 560.0 0.184 0.217 0.215 0.000 0.000 -0.000 3/13440 570.0 0.181 0.213 0.211 0.000 0.000 -0.000 3/13440 580.0 0.178 0.210 0.207 0.000 0.000 -0.000 3/13440 590.0 0.175 0.206 0.204 0.000 0.000 -0.000 3/13440 600.0 0.172 0.203 0.201 0.000 0.000 -0.000 3/13440 610.0 0.170 0.200 0.198 0.000 0.000 -0.000 3/13440 620.0 0.167 0.197 0.194 0.000 0.000 -0.000 3/13440 630.0 0.164 0.194 0.191 0.000 0.000 -0.000 3/13440 640.0 0.162 0.191 0.189 0.000 0.000 -0.000 3/13440 650.0 0.160 0.188 0.186 0.000 0.000 -0.000 3/13440 660.0 0.157 0.185 0.183 0.000 0.000 -0.000 3/13440 670.0 0.155 0.182 0.180 0.000 0.000 -0.000 3/13440 680.0 0.153 0.180 0.178 0.000 0.000 -0.000 3/13440 690.0 0.151 0.177 0.175 0.000 0.000 -0.000 3/13440 700.0 0.148 0.175 0.173 0.000 0.000 -0.000 3/13440 710.0 0.146 0.172 0.170 0.000 0.000 -0.000 3/13440 720.0 0.144 0.170 0.168 0.000 0.000 -0.000 3/13440 730.0 0.143 0.168 0.166 0.000 0.000 -0.000 3/13440 740.0 0.141 0.166 0.164 0.000 0.000 -0.000 3/13440 750.0 0.139 0.163 0.162 0.000 0.000 -0.000 3/13440 760.0 0.137 0.161 0.160 0.000 0.000 -0.000 3/13440 770.0 0.135 0.159 0.158 0.000 0.000 -0.000 3/13440 780.0 0.134 0.157 0.156 0.000 0.000 -0.000 3/13440 790.0 0.132 0.155 0.154 0.000 0.000 -0.000 3/13440 800.0 0.130 0.153 0.152 0.000 0.000 -0.000 3/13440 810.0 0.129 0.152 0.150 0.000 0.000 -0.000 3/13440 820.0 0.127 0.150 0.148 0.000 0.000 -0.000 3/13440 830.0 0.126 0.148 0.146 0.000 0.000 -0.000 3/13440 840.0 0.124 0.146 0.145 0.000 0.000 -0.000 3/13440 850.0 0.123 0.145 0.143 0.000 0.000 -0.000 3/13440 860.0 0.122 0.143 0.141 0.000 0.000 -0.000 3/13440 870.0 0.120 0.141 0.140 0.000 0.000 -0.000 3/13440 880.0 0.119 0.140 0.138 0.000 0.000 -0.000 3/13440 890.0 0.118 0.138 0.137 0.000 0.000 -0.000 3/13440 900.0 0.116 0.137 0.135 0.000 0.000 -0.000 3/13440 910.0 0.115 0.135 0.134 0.000 0.000 -0.000 3/13440 920.0 0.114 0.134 0.132 0.000 0.000 -0.000 3/13440 930.0 0.113 0.133 0.131 0.000 0.000 -0.000 3/13440 940.0 0.112 0.131 0.130 0.000 0.000 -0.000 3/13440 950.0 0.110 0.130 0.128 0.000 0.000 -0.000 3/13440 960.0 0.109 0.128 0.127 0.000 0.000 -0.000 3/13440 970.0 0.108 0.127 0.126 0.000 0.000 -0.000 3/13440 980.0 0.107 0.126 0.125 0.000 0.000 -0.000 3/13440 990.0 0.106 0.125 0.123 0.000 0.000 -0.000 3/13440 1000.0 0.105 0.123 0.122 0.000 0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m588.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:45:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|