----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:42:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.791261158047054 0.000000000000000 0.000000000000000 b -2.895630579023527 5.015379282818835 0.000000000000000 c 0.000000000000000 0.000000000000000 7.108595190000000 Atomic positions (fractional): *1 O 0.65900677651853 0.82950338825926 0.32680487173403 15.999 2 O 0.17049661174073 0.34099322348147 0.32680487173403 15.999 3 O 0.17049661174073 0.82950338825926 0.32680487173403 15.999 4 O 0.82950338825926 0.17049661174073 0.67319512826597 15.999 5 O 0.82950338825926 0.65900677651853 0.67319512826597 15.999 6 O 0.34099322348147 0.17049661174073 0.67319512826597 15.999 *7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 *10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 *11 Nb 0.66666666666667 0.33333333333333 0.82115201422427 92.906 12 Nb 0.33333333333333 0.66666666666667 0.17884798577572 92.906 *13 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *14 Ba 0.66666666666667 0.33333333333333 0.33341312069076 137.327 15 Ba 0.33333333333333 0.66666666666667 0.66658687930924 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.791261158047054 0.000000000000000 0.000000000000000 b -2.895630579023527 5.015379282818835 0.000000000000000 c 0.000000000000000 0.000000000000000 7.108595190000000 Atomic positions (fractional): *1 O 0.65900677651853 0.82950338825926 0.32680487173403 15.999 > 1 2 O 0.17049661174073 0.34099322348147 0.32680487173403 15.999 > 2 3 O 0.17049661174073 0.82950338825926 0.32680487173403 15.999 > 3 4 O 0.82950338825926 0.17049661174073 0.67319512826597 15.999 > 4 5 O 0.82950338825926 0.65900677651853 0.67319512826597 15.999 > 5 6 O 0.34099322348147 0.17049661174073 0.67319512826597 15.999 > 6 *7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 9 *10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 10 *11 Nb 0.66666666666667 0.33333333333333 0.82115201422427 92.906 > 11 12 Nb 0.33333333333333 0.66666666666667 0.17884798577572 92.906 > 12 *13 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 13 *14 Ba 0.66666666666667 0.33333333333333 0.33341312069076 137.327 > 14 15 Ba 0.33333333333333 0.66666666666667 0.66658687930924 137.327 > 15 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.582522316094108 0.000000000000000 0.000000000000000 b -5.791261158047054 10.030758565637671 0.000000000000000 c 0.000000000000000 0.000000000000000 14.217190380000000 Atomic positions (fractional): *1 O 0.32950338825926 0.41475169412963 0.16340243586702 15.999 > 1 2 O 0.82950338825926 0.41475169412963 0.16340243586702 15.999 > 1 3 O 0.32950338825926 0.91475169412963 0.16340243586702 15.999 > 1 4 O 0.82950338825926 0.91475169412963 0.16340243586702 15.999 > 1 5 O 0.32950338825926 0.41475169412963 0.66340243586702 15.999 > 1 6 O 0.82950338825926 0.41475169412963 0.66340243586702 15.999 > 1 7 O 0.32950338825926 0.91475169412963 0.66340243586702 15.999 > 1 8 O 0.82950338825926 0.91475169412963 0.66340243586702 15.999 > 1 9 O 0.08524830587037 0.17049661174074 0.16340243586702 15.999 > 2 10 O 0.58524830587037 0.17049661174074 0.16340243586702 15.999 > 2 11 O 0.08524830587037 0.67049661174074 0.16340243586702 15.999 > 2 12 O 0.58524830587037 0.67049661174074 0.16340243586702 15.999 > 2 13 O 0.08524830587037 0.17049661174074 0.66340243586702 15.999 > 2 14 O 0.58524830587037 0.17049661174074 0.66340243586702 15.999 > 2 15 O 0.08524830587037 0.67049661174074 0.66340243586702 15.999 > 2 16 O 0.58524830587037 0.67049661174074 0.66340243586702 15.999 > 2 17 O 0.08524830587037 0.41475169412963 0.16340243586702 15.999 > 3 18 O 0.58524830587037 0.41475169412963 0.16340243586702 15.999 > 3 19 O 0.08524830587037 0.91475169412963 0.16340243586702 15.999 > 3 20 O 0.58524830587037 0.91475169412963 0.16340243586702 15.999 > 3 21 O 0.08524830587037 0.41475169412963 0.66340243586702 15.999 > 3 22 O 0.58524830587037 0.41475169412963 0.66340243586702 15.999 > 3 23 O 0.08524830587037 0.91475169412963 0.66340243586702 15.999 > 3 24 O 0.58524830587037 0.91475169412963 0.66340243586702 15.999 > 3 25 O 0.41475169412963 0.08524830587037 0.33659756413298 15.999 > 4 26 O 0.91475169412963 0.08524830587037 0.33659756413298 15.999 > 4 27 O 0.41475169412963 0.58524830587037 0.33659756413298 15.999 > 4 28 O 0.91475169412963 0.58524830587037 0.33659756413298 15.999 > 4 29 O 0.41475169412963 0.08524830587037 0.83659756413298 15.999 > 4 30 O 0.91475169412963 0.08524830587037 0.83659756413298 15.999 > 4 31 O 0.41475169412963 0.58524830587037 0.83659756413298 15.999 > 4 32 O 0.91475169412963 0.58524830587037 0.83659756413298 15.999 > 4 33 O 0.41475169412963 0.32950338825926 0.33659756413298 15.999 > 5 34 O 0.91475169412963 0.32950338825926 0.33659756413298 15.999 > 5 35 O 0.41475169412963 0.82950338825926 0.33659756413298 15.999 > 5 36 O 0.91475169412963 0.82950338825926 0.33659756413298 15.999 > 5 37 O 0.41475169412963 0.32950338825926 0.83659756413298 15.999 > 5 38 O 0.91475169412963 0.32950338825926 0.83659756413298 15.999 > 5 39 O 0.41475169412963 0.82950338825926 0.83659756413298 15.999 > 5 40 O 0.91475169412963 0.82950338825926 0.83659756413298 15.999 > 5 41 O 0.17049661174074 0.08524830587037 0.33659756413298 15.999 > 6 42 O 0.67049661174074 0.08524830587037 0.33659756413298 15.999 > 6 43 O 0.17049661174074 0.58524830587037 0.33659756413298 15.999 > 6 44 O 0.67049661174074 0.58524830587037 0.33659756413298 15.999 > 6 45 O 0.17049661174074 0.08524830587037 0.83659756413298 15.999 > 6 46 O 0.67049661174074 0.08524830587037 0.83659756413298 15.999 > 6 47 O 0.17049661174074 0.58524830587037 0.83659756413298 15.999 > 6 48 O 0.67049661174074 0.58524830587037 0.83659756413298 15.999 > 6 *49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 7 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 7 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 7 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 7 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 7 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 7 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 7 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 7 57 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 8 58 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 8 59 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 8 60 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 8 61 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 8 62 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 8 63 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 8 64 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 8 65 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 9 66 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 9 67 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 9 68 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 9 69 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 9 70 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 9 71 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 9 72 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 9 *73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 10 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 10 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 10 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 10 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 10 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 10 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 10 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 10 *81 Nb 0.33333333333333 0.16666666666667 0.41057600711214 92.906 > 11 82 Nb 0.83333333333333 0.16666666666667 0.41057600711214 92.906 > 11 83 Nb 0.33333333333333 0.66666666666667 0.41057600711214 92.906 > 11 84 Nb 0.83333333333333 0.66666666666667 0.41057600711214 92.906 > 11 85 Nb 0.33333333333333 0.16666666666667 0.91057600711214 92.906 > 11 86 Nb 0.83333333333333 0.16666666666667 0.91057600711214 92.906 > 11 87 Nb 0.33333333333333 0.66666666666667 0.91057600711214 92.906 > 11 88 Nb 0.83333333333333 0.66666666666667 0.91057600711214 92.906 > 11 89 Nb 0.16666666666667 0.33333333333333 0.08942399288786 92.906 > 12 90 Nb 0.66666666666667 0.33333333333333 0.08942399288786 92.906 > 12 91 Nb 0.16666666666667 0.83333333333333 0.08942399288786 92.906 > 12 92 Nb 0.66666666666667 0.83333333333333 0.08942399288786 92.906 > 12 93 Nb 0.16666666666667 0.33333333333333 0.58942399288786 92.906 > 12 94 Nb 0.66666666666667 0.33333333333333 0.58942399288786 92.906 > 12 95 Nb 0.16666666666667 0.83333333333333 0.58942399288786 92.906 > 12 96 Nb 0.66666666666667 0.83333333333333 0.58942399288786 92.906 > 12 *97 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 13 98 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 13 99 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 13 100 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 13 101 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 13 102 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 13 103 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 13 104 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 13 *105 Ba 0.33333333333333 0.16666666666667 0.16670656034538 137.327 > 14 106 Ba 0.83333333333333 0.16666666666667 0.16670656034538 137.327 > 14 107 Ba 0.33333333333333 0.66666666666667 0.16670656034538 137.327 > 14 108 Ba 0.83333333333333 0.66666666666667 0.16670656034538 137.327 > 14 109 Ba 0.33333333333333 0.16666666666667 0.66670656034538 137.327 > 14 110 Ba 0.83333333333333 0.16666666666667 0.66670656034538 137.327 > 14 111 Ba 0.33333333333333 0.66666666666667 0.66670656034538 137.327 > 14 112 Ba 0.83333333333333 0.66666666666667 0.66670656034538 137.327 > 14 113 Ba 0.16666666666667 0.33333333333333 0.33329343965462 137.327 > 15 114 Ba 0.66666666666667 0.33333333333333 0.33329343965462 137.327 > 15 115 Ba 0.16666666666667 0.83333333333333 0.33329343965462 137.327 > 15 116 Ba 0.66666666666667 0.83333333333333 0.33329343965462 137.327 > 15 117 Ba 0.16666666666667 0.33333333333333 0.83329343965462 137.327 > 15 118 Ba 0.66666666666667 0.33333333333333 0.83329343965462 137.327 > 15 119 Ba 0.16666666666667 0.83333333333333 0.83329343965462 137.327 > 15 120 Ba 0.66666666666667 0.83333333333333 0.83329343965462 137.327 > 15 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1253385 0.0000000 0.0000000 0.0000000 5.1253385 0.0000000 0.0000000 0.0000000 4.9082718 -------------------------- Born effective charges -------------------------- 1 O -2.9036110 -0.5042430 -0.5924585 -0.5042430 -2.3213613 -0.3420561 -0.7428944 -0.4289103 -2.5564300 2 O -2.0302364 -0.0000000 0.0000000 0.0000000 -3.1947358 0.6841121 0.0000000 0.8578206 -2.5564300 3 O -2.9036110 0.5042430 0.5924585 0.5042430 -2.3213613 -0.3420561 0.7428944 -0.4289103 -2.5564300 4 O -2.9036110 0.5042430 0.5924585 0.5042430 -2.3213613 -0.3420561 0.7428944 -0.4289103 -2.5564300 5 O -2.0302364 -0.0000000 0.0000000 0.0000000 -3.1947358 0.6841121 0.0000000 0.8578206 -2.5564300 6 O -2.9036110 -0.5042430 -0.5924585 -0.5042430 -2.3213613 -0.3420561 -0.7428944 -0.4289103 -2.5564300 7 O -1.8870160 -0.0000000 0.0000000 0.0000000 -4.4160606 1.8648589 0.0000000 1.3537364 -2.8078529 8 O -3.7837995 1.0951085 1.6150152 1.0951085 -2.5192771 -0.9324295 1.1723701 -0.6768682 -2.8078529 9 O -3.7837995 -1.0951085 -1.6150152 -1.0951085 -2.5192771 -0.9324295 -1.1723701 -0.6768682 -2.8078529 10 Mg 2.8532965 -0.0000000 -0.0000000 0.0000000 2.8532965 0.0000000 0.0000000 0.0000000 3.0635704 11 Nb 6.9646606 -0.0000000 -0.0000000 0.0000000 6.9646606 0.0000000 0.0000000 0.0000000 6.2112825 12 Nb 6.9646606 -0.0000000 -0.0000000 0.0000000 6.9646606 0.0000000 0.0000000 0.0000000 6.2112825 13 Ba 3.0977937 -0.0000000 -0.0000000 0.0000000 3.0977937 0.0000000 0.0000000 0.0000000 1.9722103 14 Ba 2.6245602 0.0000000 -0.0000000 0.0000000 2.6245602 0.0000000 0.0000000 0.0000000 3.1518965 15 Ba 2.6245602 0.0000000 -0.0000000 0.0000000 2.6245602 0.0000000 0.0000000 0.0000000 3.1518965 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 8550/8550 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 562 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 361 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 153 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (808, 790), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (153, 147), data: True |-- (292, 288), data: True |-- (361, 353), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 160 - Time: 0.772 Solver_block: 160 / 160 - Time: 0.497 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.291 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 8550/8550 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 562 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 361 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 153 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (808, 790), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (153, 147), data: True |-- (292, 288), data: True |-- (361, 353), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:42:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:42:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.791261158047054 0.000000000000000 0.000000000000000 b -2.895630579023527 5.015379282818835 0.000000000000000 c 0.000000000000000 0.000000000000000 7.108595190000000 Atomic positions (fractional): 1 O 0.65900677651853 0.82950338825926 0.32680487173403 15.999 2 O 0.17049661174073 0.34099322348147 0.32680487173403 15.999 3 O 0.17049661174073 0.82950338825926 0.32680487173403 15.999 4 O 0.82950338825926 0.17049661174073 0.67319512826597 15.999 5 O 0.82950338825926 0.65900677651853 0.67319512826597 15.999 6 O 0.34099322348147 0.17049661174073 0.67319512826597 15.999 7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 11 Nb 0.66666666666667 0.33333333333333 0.82115201422427 92.906 12 Nb 0.33333333333333 0.66666666666667 0.17884798577572 92.906 13 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 14 Ba 0.66666666666667 0.33333333333333 0.33341312069076 137.327 15 Ba 0.33333333333333 0.66666666666667 0.66658687930924 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.582522316094108 0.000000000000000 0.000000000000000 b -5.791261158047054 10.030758565637671 0.000000000000000 c 0.000000000000000 0.000000000000000 14.217190380000000 Atomic positions (fractional): 1 O 0.32950338825926 0.41475169412963 0.16340243586702 15.999 > 1 2 O 0.82950338825926 0.41475169412963 0.16340243586702 15.999 > 1 3 O 0.32950338825926 0.91475169412963 0.16340243586702 15.999 > 1 4 O 0.82950338825926 0.91475169412963 0.16340243586702 15.999 > 1 5 O 0.32950338825926 0.41475169412963 0.66340243586702 15.999 > 1 6 O 0.82950338825926 0.41475169412963 0.66340243586702 15.999 > 1 7 O 0.32950338825926 0.91475169412963 0.66340243586702 15.999 > 1 8 O 0.82950338825926 0.91475169412963 0.66340243586702 15.999 > 1 9 O 0.08524830587037 0.17049661174074 0.16340243586702 15.999 > 9 10 O 0.58524830587037 0.17049661174074 0.16340243586702 15.999 > 9 11 O 0.08524830587037 0.67049661174074 0.16340243586702 15.999 > 9 12 O 0.58524830587037 0.67049661174074 0.16340243586702 15.999 > 9 13 O 0.08524830587037 0.17049661174074 0.66340243586702 15.999 > 9 14 O 0.58524830587037 0.17049661174074 0.66340243586702 15.999 > 9 15 O 0.08524830587037 0.67049661174074 0.66340243586702 15.999 > 9 16 O 0.58524830587037 0.67049661174074 0.66340243586702 15.999 > 9 17 O 0.08524830587037 0.41475169412963 0.16340243586702 15.999 > 17 18 O 0.58524830587037 0.41475169412963 0.16340243586702 15.999 > 17 19 O 0.08524830587037 0.91475169412963 0.16340243586702 15.999 > 17 20 O 0.58524830587037 0.91475169412963 0.16340243586702 15.999 > 17 21 O 0.08524830587037 0.41475169412963 0.66340243586702 15.999 > 17 22 O 0.58524830587037 0.41475169412963 0.66340243586702 15.999 > 17 23 O 0.08524830587037 0.91475169412963 0.66340243586702 15.999 > 17 24 O 0.58524830587037 0.91475169412963 0.66340243586702 15.999 > 17 25 O 0.41475169412963 0.08524830587037 0.33659756413298 15.999 > 25 26 O 0.91475169412963 0.08524830587037 0.33659756413298 15.999 > 25 27 O 0.41475169412963 0.58524830587037 0.33659756413298 15.999 > 25 28 O 0.91475169412963 0.58524830587037 0.33659756413298 15.999 > 25 29 O 0.41475169412963 0.08524830587037 0.83659756413298 15.999 > 25 30 O 0.91475169412963 0.08524830587037 0.83659756413298 15.999 > 25 31 O 0.41475169412963 0.58524830587037 0.83659756413298 15.999 > 25 32 O 0.91475169412963 0.58524830587037 0.83659756413298 15.999 > 25 33 O 0.41475169412963 0.32950338825926 0.33659756413298 15.999 > 33 34 O 0.91475169412963 0.32950338825926 0.33659756413298 15.999 > 33 35 O 0.41475169412963 0.82950338825926 0.33659756413298 15.999 > 33 36 O 0.91475169412963 0.82950338825926 0.33659756413298 15.999 > 33 37 O 0.41475169412963 0.32950338825926 0.83659756413298 15.999 > 33 38 O 0.91475169412963 0.32950338825926 0.83659756413298 15.999 > 33 39 O 0.41475169412963 0.82950338825926 0.83659756413298 15.999 > 33 40 O 0.91475169412963 0.82950338825926 0.83659756413298 15.999 > 33 41 O 0.17049661174074 0.08524830587037 0.33659756413298 15.999 > 41 42 O 0.67049661174074 0.08524830587037 0.33659756413298 15.999 > 41 43 O 0.17049661174074 0.58524830587037 0.33659756413298 15.999 > 41 44 O 0.67049661174074 0.58524830587037 0.33659756413298 15.999 > 41 45 O 0.17049661174074 0.08524830587037 0.83659756413298 15.999 > 41 46 O 0.67049661174074 0.08524830587037 0.83659756413298 15.999 > 41 47 O 0.17049661174074 0.58524830587037 0.83659756413298 15.999 > 41 48 O 0.67049661174074 0.58524830587037 0.83659756413298 15.999 > 41 49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 49 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 49 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 49 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 49 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 49 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 49 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 49 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 49 57 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 57 61 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 57 62 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 57 63 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 57 64 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 57 65 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 65 66 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 65 67 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 65 68 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 65 69 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 65 70 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 65 71 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 65 72 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 65 73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 73 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 73 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 73 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 73 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 73 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 73 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 73 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 73 81 Nb 0.33333333333333 0.16666666666667 0.41057600711214 92.906 > 81 82 Nb 0.83333333333333 0.16666666666667 0.41057600711214 92.906 > 81 83 Nb 0.33333333333333 0.66666666666667 0.41057600711214 92.906 > 81 84 Nb 0.83333333333333 0.66666666666667 0.41057600711214 92.906 > 81 85 Nb 0.33333333333333 0.16666666666667 0.91057600711214 92.906 > 81 86 Nb 0.83333333333333 0.16666666666667 0.91057600711214 92.906 > 81 87 Nb 0.33333333333333 0.66666666666667 0.91057600711214 92.906 > 81 88 Nb 0.83333333333333 0.66666666666667 0.91057600711214 92.906 > 81 89 Nb 0.16666666666667 0.33333333333333 0.08942399288786 92.906 > 89 90 Nb 0.66666666666667 0.33333333333333 0.08942399288786 92.906 > 89 91 Nb 0.16666666666667 0.83333333333333 0.08942399288786 92.906 > 89 92 Nb 0.66666666666667 0.83333333333333 0.08942399288786 92.906 > 89 93 Nb 0.16666666666667 0.33333333333333 0.58942399288786 92.906 > 89 94 Nb 0.66666666666667 0.33333333333333 0.58942399288786 92.906 > 89 95 Nb 0.16666666666667 0.83333333333333 0.58942399288786 92.906 > 89 96 Nb 0.66666666666667 0.83333333333333 0.58942399288786 92.906 > 89 97 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 97 101 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 97 102 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 97 103 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 97 104 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 97 105 Ba 0.33333333333333 0.16666666666667 0.16670656034538 137.327 > 105 106 Ba 0.83333333333333 0.16666666666667 0.16670656034538 137.327 > 105 107 Ba 0.33333333333333 0.66666666666667 0.16670656034538 137.327 > 105 108 Ba 0.83333333333333 0.66666666666667 0.16670656034538 137.327 > 105 109 Ba 0.33333333333333 0.16666666666667 0.66670656034538 137.327 > 105 110 Ba 0.83333333333333 0.16666666666667 0.66670656034538 137.327 > 105 111 Ba 0.33333333333333 0.66666666666667 0.66670656034538 137.327 > 105 112 Ba 0.83333333333333 0.66666666666667 0.66670656034538 137.327 > 105 113 Ba 0.16666666666667 0.33333333333333 0.33329343965462 137.327 > 113 114 Ba 0.66666666666667 0.33333333333333 0.33329343965462 137.327 > 113 115 Ba 0.16666666666667 0.83333333333333 0.33329343965462 137.327 > 113 116 Ba 0.66666666666667 0.83333333333333 0.33329343965462 137.327 > 113 117 Ba 0.16666666666667 0.33333333333333 0.83329343965462 137.327 > 113 118 Ba 0.66666666666667 0.33333333333333 0.83329343965462 137.327 > 113 119 Ba 0.16666666666667 0.83333333333333 0.83329343965462 137.327 > 113 120 Ba 0.66666666666667 0.83333333333333 0.83329343965462 137.327 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1253385 0.0000000 0.0000000 0.0000000 5.1253385 0.0000000 0.0000000 0.0000000 4.9082718 -------------------------- Born effective charges -------------------------- 1 O -2.9036110 -0.5042430 -0.5924585 -0.5042430 -2.3213613 -0.3420561 -0.7428944 -0.4289103 -2.5564300 2 O -2.0302364 -0.0000000 0.0000000 0.0000000 -3.1947358 0.6841121 0.0000000 0.8578206 -2.5564300 3 O -2.9036110 0.5042430 0.5924585 0.5042430 -2.3213613 -0.3420561 0.7428944 -0.4289103 -2.5564300 4 O -2.9036110 0.5042430 0.5924585 0.5042430 -2.3213613 -0.3420561 0.7428944 -0.4289103 -2.5564300 5 O -2.0302364 -0.0000000 0.0000000 0.0000000 -3.1947358 0.6841121 0.0000000 0.8578206 -2.5564300 6 O -2.9036110 -0.5042430 -0.5924585 -0.5042430 -2.3213613 -0.3420561 -0.7428944 -0.4289103 -2.5564300 7 O -1.8870160 -0.0000000 0.0000000 0.0000000 -4.4160606 1.8648589 0.0000000 1.3537364 -2.8078529 8 O -3.7837995 1.0951085 1.6150152 1.0951085 -2.5192771 -0.9324295 1.1723701 -0.6768682 -2.8078529 9 O -3.7837995 -1.0951085 -1.6150152 -1.0951085 -2.5192771 -0.9324295 -1.1723701 -0.6768682 -2.8078529 10 Mg 2.8532965 -0.0000000 -0.0000000 0.0000000 2.8532965 0.0000000 0.0000000 0.0000000 3.0635704 11 Nb 6.9646606 -0.0000000 -0.0000000 0.0000000 6.9646606 0.0000000 0.0000000 0.0000000 6.2112825 12 Nb 6.9646606 -0.0000000 -0.0000000 0.0000000 6.9646606 0.0000000 0.0000000 0.0000000 6.2112825 13 Ba 3.0977937 -0.0000000 -0.0000000 0.0000000 3.0977937 0.0000000 0.0000000 0.0000000 1.9722103 14 Ba 2.6245602 0.0000000 -0.0000000 0.0000000 2.6245602 0.0000000 0.0000000 0.0000000 3.1518965 15 Ba 2.6245602 0.0000000 -0.0000000 0.0000000 2.6245602 0.0000000 0.0000000 0.0000000 3.1518965 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000013 (xxy) 0.00000013 (xxy) 0.00000013 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (yz) 0.00000003 (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 2026-01-07 21:42:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:42:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.791261158047054 0.000000000000000 0.000000000000000 b -2.895630579023527 5.015379282818835 0.000000000000000 c 0.000000000000000 0.000000000000000 7.108595190000000 Atomic positions (fractional): 1 O 0.65900677651853 0.82950338825926 0.32680487173403 15.999 2 O 0.17049661174073 0.34099322348147 0.32680487173403 15.999 3 O 0.17049661174073 0.82950338825926 0.32680487173403 15.999 4 O 0.82950338825926 0.17049661174073 0.67319512826597 15.999 5 O 0.82950338825926 0.65900677651853 0.67319512826597 15.999 6 O 0.34099322348147 0.17049661174073 0.67319512826597 15.999 7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 11 Nb 0.66666666666667 0.33333333333333 0.82115201422427 92.906 12 Nb 0.33333333333333 0.66666666666667 0.17884798577572 92.906 13 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 14 Ba 0.66666666666667 0.33333333333333 0.33341312069076 137.327 15 Ba 0.33333333333333 0.66666666666667 0.66658687930924 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.582522316094108 0.000000000000000 0.000000000000000 b -5.791261158047054 10.030758565637671 0.000000000000000 c 0.000000000000000 0.000000000000000 14.217190380000000 Atomic positions (fractional): 1 O 0.32950338825926 0.41475169412963 0.16340243586702 15.999 > 1 2 O 0.82950338825926 0.41475169412963 0.16340243586702 15.999 > 1 3 O 0.32950338825926 0.91475169412963 0.16340243586702 15.999 > 1 4 O 0.82950338825926 0.91475169412963 0.16340243586702 15.999 > 1 5 O 0.32950338825926 0.41475169412963 0.66340243586702 15.999 > 1 6 O 0.82950338825926 0.41475169412963 0.66340243586702 15.999 > 1 7 O 0.32950338825926 0.91475169412963 0.66340243586702 15.999 > 1 8 O 0.82950338825926 0.91475169412963 0.66340243586702 15.999 > 1 9 O 0.08524830587037 0.17049661174074 0.16340243586702 15.999 > 9 10 O 0.58524830587037 0.17049661174074 0.16340243586702 15.999 > 9 11 O 0.08524830587037 0.67049661174074 0.16340243586702 15.999 > 9 12 O 0.58524830587037 0.67049661174074 0.16340243586702 15.999 > 9 13 O 0.08524830587037 0.17049661174074 0.66340243586702 15.999 > 9 14 O 0.58524830587037 0.17049661174074 0.66340243586702 15.999 > 9 15 O 0.08524830587037 0.67049661174074 0.66340243586702 15.999 > 9 16 O 0.58524830587037 0.67049661174074 0.66340243586702 15.999 > 9 17 O 0.08524830587037 0.41475169412963 0.16340243586702 15.999 > 17 18 O 0.58524830587037 0.41475169412963 0.16340243586702 15.999 > 17 19 O 0.08524830587037 0.91475169412963 0.16340243586702 15.999 > 17 20 O 0.58524830587037 0.91475169412963 0.16340243586702 15.999 > 17 21 O 0.08524830587037 0.41475169412963 0.66340243586702 15.999 > 17 22 O 0.58524830587037 0.41475169412963 0.66340243586702 15.999 > 17 23 O 0.08524830587037 0.91475169412963 0.66340243586702 15.999 > 17 24 O 0.58524830587037 0.91475169412963 0.66340243586702 15.999 > 17 25 O 0.41475169412963 0.08524830587037 0.33659756413298 15.999 > 25 26 O 0.91475169412963 0.08524830587037 0.33659756413298 15.999 > 25 27 O 0.41475169412963 0.58524830587037 0.33659756413298 15.999 > 25 28 O 0.91475169412963 0.58524830587037 0.33659756413298 15.999 > 25 29 O 0.41475169412963 0.08524830587037 0.83659756413298 15.999 > 25 30 O 0.91475169412963 0.08524830587037 0.83659756413298 15.999 > 25 31 O 0.41475169412963 0.58524830587037 0.83659756413298 15.999 > 25 32 O 0.91475169412963 0.58524830587037 0.83659756413298 15.999 > 25 33 O 0.41475169412963 0.32950338825926 0.33659756413298 15.999 > 33 34 O 0.91475169412963 0.32950338825926 0.33659756413298 15.999 > 33 35 O 0.41475169412963 0.82950338825926 0.33659756413298 15.999 > 33 36 O 0.91475169412963 0.82950338825926 0.33659756413298 15.999 > 33 37 O 0.41475169412963 0.32950338825926 0.83659756413298 15.999 > 33 38 O 0.91475169412963 0.32950338825926 0.83659756413298 15.999 > 33 39 O 0.41475169412963 0.82950338825926 0.83659756413298 15.999 > 33 40 O 0.91475169412963 0.82950338825926 0.83659756413298 15.999 > 33 41 O 0.17049661174074 0.08524830587037 0.33659756413298 15.999 > 41 42 O 0.67049661174074 0.08524830587037 0.33659756413298 15.999 > 41 43 O 0.17049661174074 0.58524830587037 0.33659756413298 15.999 > 41 44 O 0.67049661174074 0.58524830587037 0.33659756413298 15.999 > 41 45 O 0.17049661174074 0.08524830587037 0.83659756413298 15.999 > 41 46 O 0.67049661174074 0.08524830587037 0.83659756413298 15.999 > 41 47 O 0.17049661174074 0.58524830587037 0.83659756413298 15.999 > 41 48 O 0.67049661174074 0.58524830587037 0.83659756413298 15.999 > 41 49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 49 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 49 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 49 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 49 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 49 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 49 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 49 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 49 57 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 57 61 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 57 62 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 57 63 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 57 64 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 57 65 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 65 66 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 65 67 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 65 68 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 65 69 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 65 70 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 65 71 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 65 72 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 65 73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 73 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 73 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 73 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 73 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 73 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 73 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 73 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 73 81 Nb 0.33333333333333 0.16666666666667 0.41057600711214 92.906 > 81 82 Nb 0.83333333333333 0.16666666666667 0.41057600711214 92.906 > 81 83 Nb 0.33333333333333 0.66666666666667 0.41057600711214 92.906 > 81 84 Nb 0.83333333333333 0.66666666666667 0.41057600711214 92.906 > 81 85 Nb 0.33333333333333 0.16666666666667 0.91057600711214 92.906 > 81 86 Nb 0.83333333333333 0.16666666666667 0.91057600711214 92.906 > 81 87 Nb 0.33333333333333 0.66666666666667 0.91057600711214 92.906 > 81 88 Nb 0.83333333333333 0.66666666666667 0.91057600711214 92.906 > 81 89 Nb 0.16666666666667 0.33333333333333 0.08942399288786 92.906 > 89 90 Nb 0.66666666666667 0.33333333333333 0.08942399288786 92.906 > 89 91 Nb 0.16666666666667 0.83333333333333 0.08942399288786 92.906 > 89 92 Nb 0.66666666666667 0.83333333333333 0.08942399288786 92.906 > 89 93 Nb 0.16666666666667 0.33333333333333 0.58942399288786 92.906 > 89 94 Nb 0.66666666666667 0.33333333333333 0.58942399288786 92.906 > 89 95 Nb 0.16666666666667 0.83333333333333 0.58942399288786 92.906 > 89 96 Nb 0.66666666666667 0.83333333333333 0.58942399288786 92.906 > 89 97 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 97 101 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 97 102 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 97 103 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 97 104 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 97 105 Ba 0.33333333333333 0.16666666666667 0.16670656034538 137.327 > 105 106 Ba 0.83333333333333 0.16666666666667 0.16670656034538 137.327 > 105 107 Ba 0.33333333333333 0.66666666666667 0.16670656034538 137.327 > 105 108 Ba 0.83333333333333 0.66666666666667 0.16670656034538 137.327 > 105 109 Ba 0.33333333333333 0.16666666666667 0.66670656034538 137.327 > 105 110 Ba 0.83333333333333 0.16666666666667 0.66670656034538 137.327 > 105 111 Ba 0.33333333333333 0.66666666666667 0.66670656034538 137.327 > 105 112 Ba 0.83333333333333 0.66666666666667 0.66670656034538 137.327 > 105 113 Ba 0.16666666666667 0.33333333333333 0.33329343965462 137.327 > 113 114 Ba 0.66666666666667 0.33333333333333 0.33329343965462 137.327 > 113 115 Ba 0.16666666666667 0.83333333333333 0.33329343965462 137.327 > 113 116 Ba 0.66666666666667 0.83333333333333 0.33329343965462 137.327 > 113 117 Ba 0.16666666666667 0.33333333333333 0.83329343965462 137.327 > 113 118 Ba 0.66666666666667 0.33333333333333 0.83329343965462 137.327 > 113 119 Ba 0.16666666666667 0.83333333333333 0.83329343965462 137.327 > 113 120 Ba 0.66666666666667 0.83333333333333 0.83329343965462 137.327 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1253385 0.0000000 0.0000000 0.0000000 5.1253385 0.0000000 0.0000000 0.0000000 4.9082718 -------------------------- Born effective charges -------------------------- 1 O -2.9036110 -0.5042430 -0.5924585 -0.5042430 -2.3213613 -0.3420561 -0.7428944 -0.4289103 -2.5564300 2 O -2.0302364 -0.0000000 0.0000000 0.0000000 -3.1947358 0.6841121 0.0000000 0.8578206 -2.5564300 3 O -2.9036110 0.5042430 0.5924585 0.5042430 -2.3213613 -0.3420561 0.7428944 -0.4289103 -2.5564300 4 O -2.9036110 0.5042430 0.5924585 0.5042430 -2.3213613 -0.3420561 0.7428944 -0.4289103 -2.5564300 5 O -2.0302364 -0.0000000 0.0000000 0.0000000 -3.1947358 0.6841121 0.0000000 0.8578206 -2.5564300 6 O -2.9036110 -0.5042430 -0.5924585 -0.5042430 -2.3213613 -0.3420561 -0.7428944 -0.4289103 -2.5564300 7 O -1.8870160 -0.0000000 0.0000000 0.0000000 -4.4160606 1.8648589 0.0000000 1.3537364 -2.8078529 8 O -3.7837995 1.0951085 1.6150152 1.0951085 -2.5192771 -0.9324295 1.1723701 -0.6768682 -2.8078529 9 O -3.7837995 -1.0951085 -1.6150152 -1.0951085 -2.5192771 -0.9324295 -1.1723701 -0.6768682 -2.8078529 10 Mg 2.8532965 -0.0000000 -0.0000000 0.0000000 2.8532965 0.0000000 0.0000000 0.0000000 3.0635704 11 Nb 6.9646606 -0.0000000 -0.0000000 0.0000000 6.9646606 0.0000000 0.0000000 0.0000000 6.2112825 12 Nb 6.9646606 -0.0000000 -0.0000000 0.0000000 6.9646606 0.0000000 0.0000000 0.0000000 6.2112825 13 Ba 3.0977937 -0.0000000 -0.0000000 0.0000000 3.0977937 0.0000000 0.0000000 0.0000000 1.9722103 14 Ba 2.6245602 0.0000000 -0.0000000 0.0000000 2.6245602 0.0000000 0.0000000 0.0000000 3.1518965 15 Ba 2.6245602 0.0000000 -0.0000000 0.0000000 2.6245602 0.0000000 0.0000000 0.0000000 3.1518965 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000013 (xxy) 0.00000013 (xxy) 0.00000013 (xyx) 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 ... [ 10 10 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.70, Number of G-points: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 7.009 ( 0.000 0.000 0.000) 0.000 7.243 ( 0.000 0.000 0.000) 0.000 7.243 ( 0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.460 ( 0.000 0.000 0.000) 0.000 8.460 ( 0.000 0.000 0.000) 0.000 9.652 ( 0.000 0.000 0.000) 0.000 9.652 ( 0.000 0.000 0.000) 0.000 9.725 ( 0.000 0.000 0.000) 0.000 10.902 ( 0.000 0.000 0.000) 0.000 10.902 ( 0.000 0.000 0.000) 0.000 11.492 ( 0.000 0.000 0.000) 0.000 11.492 ( 0.000 0.000 0.000) 0.000 12.302 ( 0.000 0.000 0.000) 0.000 12.343 ( 0.000 0.000 0.000) 0.000 14.601 ( 0.000 0.000 0.000) 0.000 14.601 ( 0.000 0.000 0.000) 0.000 16.914 ( 0.000 0.000 0.000) 0.000 17.121 ( 0.000 0.000 0.000) 0.000 17.121 ( 0.000 0.000 0.000) 0.000 18.522 ( 0.000 0.000 0.000) 0.000 18.522 ( 0.000 0.000 0.000) 0.000 23.181 ( 0.000 0.000 0.000) 0.000 23.414 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 29.561 17.067 3.710) 34.335 0.716 ( 30.157 17.411 3.289) 34.977 1.294 ( 53.828 31.078 -3.967) 62.282 2.811 ( -3.757 -2.169 1.423) 4.566 2.922 ( -1.165 -0.672 -3.087) 3.367 2.946 ( -1.490 -0.860 -0.975) 1.977 2.981 ( 2.101 1.213 2.113) 3.217 3.210 ( -2.112 -1.219 -1.855) 3.064 3.219 ( -1.081 -0.624 2.115) 2.456 4.017 ( 3.824 2.208 -0.889) 4.504 4.082 ( 4.492 2.594 -2.228) 5.645 4.454 ( -5.287 -3.053 23.472) 24.253 4.529 ( 2.534 1.463 5.690) 6.399 4.608 ( 6.510 3.759 -22.988) 24.186 4.911 ( 10.100 5.831 -20.018) 23.167 4.919 ( 7.252 4.187 -6.721) 10.738 5.013 ( 16.134 9.315 17.640) 25.657 5.076 ( 19.566 11.297 7.120) 23.688 6.053 ( 5.561 3.211 2.092) 6.754 7.108 ( 9.161 5.289 -4.438) 11.471 7.137 ( 9.262 5.347 1.479) 10.796 7.219 ( -0.190 -0.110 2.419) 2.429 7.758 ( -12.839 -7.412 -3.813) 15.307 8.139 ( -10.200 -5.889 12.029) 16.834 8.332 ( 0.668 0.386 -13.467) 13.489 8.494 ( 3.038 1.754 0.055) 3.509 9.463 ( 0.403 0.233 -1.438) 1.511 9.626 ( -2.227 -1.286 -3.313) 4.193 9.835 ( 7.949 4.589 1.485) 9.298 10.866 ( -3.149 -1.818 6.977) 7.868 10.903 ( 0.063 0.036 -1.284) 1.286 11.431 ( -2.081 -1.201 -2.111) 3.198 11.463 ( -2.507 -1.448 0.228) 2.904 12.316 ( 0.389 0.224 -17.583) 17.588 12.342 ( 1.970 1.137 15.529) 15.695 12.723 ( 6.102 3.523 0.035) 7.047 14.568 ( -2.925 -1.689 2.140) 3.998 16.073 ( -5.544 -3.201 3.126) 7.124 16.521 ( -19.822 -11.444 3.124) 23.100 17.127 ( 0.650 0.375 -0.038) 0.752 17.529 ( 21.174 12.225 -7.811) 25.667 18.532 ( 0.694 0.400 -1.391) 1.605 21.481 ( 3.810 2.200 3.304) 5.502 23.148 ( -2.796 -1.614 0.239) 3.237 23.374 ( -3.443 -1.988 -0.040) 3.975 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 25.047 14.461 3.344) 29.114 1.366 ( 25.772 14.879 3.485) 29.962 2.400 ( 39.404 22.750 -2.812) 45.586 2.724 ( -3.554 -2.052 1.924) 4.532 2.887 ( -1.767 -1.020 -4.696) 5.120 2.901 ( -2.332 -1.346 -1.494) 3.079 3.015 ( 1.062 0.613 1.085) 1.638 3.145 ( -2.973 -1.717 -1.713) 3.837 3.177 ( -2.712 -1.566 2.981) 4.323 4.115 ( 3.536 2.042 1.595) 4.384 4.232 ( 8.667 5.004 -5.300) 11.325 4.345 ( -2.256 -1.303 19.295) 19.470 4.624 ( 6.673 3.853 10.178) 12.766 4.890 ( 16.120 9.307 -25.489) 31.562 5.096 ( 7.307 4.219 -8.285) 11.825 5.210 ( 14.141 8.164 -21.639) 27.108 5.507 ( 24.831 14.336 15.067) 32.391 5.586 ( 22.837 13.185 9.376) 27.987 6.222 ( 9.200 5.311 7.037) 12.742 7.108 ( -5.028 -2.903 8.962) 10.679 7.261 ( -19.091 -11.022 -13.447) 25.822 7.397 ( 4.316 2.492 -3.202) 5.924 7.539 ( 20.040 11.570 -1.744) 23.206 7.868 ( -7.596 -4.385 16.551) 18.731 8.524 ( 12.608 7.279 -8.895) 17.061 8.610 ( 7.326 4.230 -0.169) 8.461 9.431 ( -3.170 -1.830 -7.093) 7.982 9.553 ( -3.885 -2.243 -6.340) 7.767 10.001 ( 5.142 2.969 1.339) 6.086 10.755 ( -6.480 -3.741 13.113) 15.098 10.903 ( -0.192 -0.111 -0.850) 0.878 11.364 ( -3.479 -2.008 -3.754) 5.498 11.373 ( -5.362 -3.096 -0.499) 6.211 12.333 ( 1.494 0.862 -12.115) 12.237 12.449 ( 6.700 3.868 10.123) 12.740 12.867 ( 5.696 3.289 -1.264) 6.698 14.470 ( -5.413 -3.125 3.709) 7.268 15.898 ( -9.198 -5.310 7.707) 13.122 16.089 ( -17.383 -10.036 -0.903) 20.092 17.156 ( 2.000 1.155 -0.683) 2.409 18.008 ( 20.072 11.588 -8.611) 24.725 18.546 ( 0.408 0.236 -1.817) 1.877 21.602 ( 6.383 3.685 4.136) 8.452 23.057 ( -4.993 -2.883 1.717) 6.016 23.264 ( -5.863 -3.385 -0.592) 6.795 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 19.873 11.474 2.719) 23.108 1.885 ( 19.115 11.036 2.985) 22.274 2.648 ( -2.574 -1.486 0.978) 3.128 2.841 ( -2.192 -1.266 -1.503) 2.944 2.846 ( -1.664 -0.961 -4.658) 5.038 2.862 ( 0.358 0.207 2.861) 2.891 3.023 ( -3.099 -1.789 -1.708) 3.965 3.091 ( -4.724 -2.728 2.656) 6.068 3.248 ( 13.323 7.692 -1.043) 15.419 4.133 ( -1.329 -0.767 12.220) 12.316 4.389 ( 5.001 2.887 2.411) 6.258 4.515 ( 16.554 9.558 -6.899) 20.322 4.852 ( 12.228 7.060 4.594) 14.848 5.211 ( 4.920 2.841 -7.891) 9.723 5.319 ( 17.630 10.178 -22.354) 30.234 5.482 ( 7.988 4.612 -19.988) 22.014 6.006 ( 11.594 6.694 5.091) 14.323 6.048 ( 18.996 10.967 8.682) 23.590 6.515 ( 16.305 9.414 13.520) 23.178 6.734 ( -18.452 -10.653 -9.428) 23.299 6.979 ( -5.508 -3.180 11.079) 12.775 7.446 ( -2.171 -1.253 22.359) 22.499 7.931 ( 10.061 5.809 -1.038) 11.664 7.997 ( 17.808 10.281 -1.004) 20.587 8.825 ( 9.672 5.584 -1.807) 11.314 8.866 ( 16.321 9.423 -13.914) 23.426 9.341 ( -3.318 -1.916 -7.290) 8.235 9.487 ( 0.318 0.184 -7.998) 8.006 10.039 ( -2.105 -1.215 -1.648) 2.937 10.569 ( -9.576 -5.528 18.461) 21.519 10.881 ( -2.331 -1.346 3.489) 4.406 11.220 ( -7.492 -4.326 -3.781) 9.442 11.284 ( -3.314 -1.913 -4.827) 6.159 12.380 ( 2.345 1.354 -6.633) 7.165 12.624 ( 7.841 4.527 5.367) 10.525 12.970 ( 3.143 1.815 -1.946) 4.118 14.331 ( -6.258 -3.613 4.001) 8.260 15.674 ( -9.607 -5.546 18.411) 21.495 15.735 ( -13.014 -7.514 -12.226) 19.373 17.218 ( 3.236 1.868 -1.408) 3.993 18.438 ( 16.837 9.721 -6.939) 20.643 18.545 ( -0.595 -0.343 -1.287) 1.459 21.760 ( 6.960 4.018 2.158) 8.321 22.927 ( -5.997 -3.462 4.350) 8.177 23.118 ( -6.384 -3.686 -1.834) 7.596 ======================= Grid point 4 (5/80) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 12.349 7.130 1.476) 14.335 2.251 ( 13.848 7.995 1.812) 16.092 2.591 ( -3.024 -1.746 -0.052) 3.492 2.786 ( -2.281 -1.317 -0.827) 2.760 2.810 ( -1.659 -0.958 -3.280) 3.798 2.816 ( -1.645 -0.950 1.985) 2.748 2.924 ( -4.797 -2.770 -0.767) 5.592 2.967 ( -5.509 -3.180 1.668) 6.576 3.431 ( 3.160 1.824 0.897) 3.757 4.100 ( -1.092 -0.631 8.731) 8.822 4.509 ( 4.489 2.592 -1.957) 5.541 4.924 ( 15.881 9.169 -1.560) 18.404 5.083 ( 5.251 3.032 -7.168) 9.388 5.262 ( 0.537 0.310 -1.784) 1.888 5.598 ( 5.259 3.036 -14.594) 15.807 5.723 ( 15.941 9.204 -22.223) 28.857 6.138 ( 0.878 0.507 7.860) 7.925 6.199 ( -5.337 -3.081 0.266) 6.169 6.557 ( 0.723 0.418 6.015) 6.073 6.747 ( -1.526 -0.881 11.211) 11.348 7.001 ( 10.551 6.092 8.037) 14.595 7.528 ( 11.036 6.372 24.674) 27.770 8.072 ( -0.977 -0.564 -9.244) 9.312 8.321 ( 10.524 6.076 1.052) 12.197 8.902 ( -3.478 -2.008 -5.043) 6.446 9.201 ( 10.974 6.336 -16.169) 20.543 9.381 ( 8.110 4.682 -2.997) 9.832 9.699 ( 17.140 9.896 -6.173) 20.732 9.920 ( -6.797 -3.924 -3.700) 8.677 10.322 ( -11.581 -6.686 18.998) 23.233 10.740 ( -10.654 -6.151 8.528) 14.968 11.082 ( -3.418 -1.973 -6.416) 7.533 11.220 ( -2.027 -1.170 -3.563) 4.263 12.430 ( 1.712 0.988 -2.784) 3.414 12.781 ( 5.203 3.004 2.262) 6.420 13.014 ( 0.887 0.512 -1.505) 1.821 14.204 ( -4.300 -2.483 2.619) 5.613 15.481 ( -6.566 -3.791 24.275) 25.431 15.508 ( -6.573 -3.795 -20.488) 21.848 17.292 ( 2.714 1.567 -1.240) 3.370 18.524 ( -0.994 -0.574 -0.505) 1.253 18.757 ( 10.178 5.876 -3.628) 12.299 21.904 ( 5.050 2.915 -0.238) 5.836 22.797 ( -4.767 -2.752 4.931) 7.389 22.990 ( -4.288 -2.476 -2.149) 5.398 ======================= Grid point 5 (6/80) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 -0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 -0.000) 0.000 3.459 ( 0.000 0.000 -0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 5.090 ( 0.000 0.000 -0.000) 0.000 5.151 ( -0.000 -0.000 -0.000) 0.000 5.263 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 -0.000) 0.000 5.975 ( -0.000 -0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 -0.000) 0.000 6.574 ( 0.000 0.000 -0.000) 0.000 6.699 ( 0.000 0.000 -0.000) 0.000 7.158 ( 0.000 0.000 -0.000) 0.000 7.815 ( 0.000 0.000 0.000) 0.000 7.917 ( -0.000 -0.000 -0.000) 0.000 8.464 ( 0.000 0.000 0.000) 0.000 8.816 ( 0.000 0.000 -0.000) 0.000 9.390 ( 0.000 0.000 -0.000) 0.000 9.474 ( 0.000 0.000 -0.000) 0.000 9.856 ( 0.000 0.000 0.000) 0.000 10.006 ( 0.000 0.000 -0.000) 0.000 10.124 ( 0.000 0.000 -0.000) 0.000 10.524 ( 0.000 0.000 -0.000) 0.000 11.050 ( 0.000 0.000 0.000) 0.000 11.196 ( 0.000 0.000 0.000) 0.000 12.450 ( 0.000 0.000 -0.000) 0.000 12.844 ( 0.000 0.000 -0.000) 0.000 13.022 ( 0.000 0.000 -0.000) 0.000 14.151 ( 0.000 0.000 -0.000) 0.000 15.402 ( 0.000 0.000 0.000) 0.000 15.431 ( 0.000 0.000 -0.000) 0.000 17.326 ( 0.000 0.000 0.000) 0.000 18.510 ( 0.000 0.000 -0.000) 0.000 18.878 ( 0.000 0.000 0.000) 0.000 21.967 ( 0.000 0.000 0.000) 0.000 22.736 ( 0.000 0.000 -0.000) 0.000 22.938 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/80) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 14.734 25.520 0.000) 29.468 1.258 ( 16.380 28.372 0.000) 32.761 2.129 ( 25.809 44.702 0.000) 51.618 2.746 ( -2.236 -3.872 0.000) 4.471 2.883 ( -1.454 -2.518 0.000) 2.908 2.937 ( -0.467 -0.809 0.000) 0.935 3.002 ( 0.466 0.807 0.000) 0.932 3.164 ( -1.814 -3.142 0.000) 3.628 3.191 ( -1.344 -2.328 0.000) 2.688 4.081 ( 2.798 4.847 0.000) 5.596 4.232 ( 6.253 10.830 0.000) 12.506 4.514 ( 0.700 1.212 0.000) 1.399 4.519 ( 1.782 3.086 0.000) 3.563 4.610 ( 2.141 3.709 0.000) 4.282 5.086 ( 6.568 11.375 0.000) 13.135 5.245 ( 9.792 16.961 0.000) 19.585 5.307 ( 13.908 24.089 0.000) 27.815 5.434 ( 13.379 23.174 0.000) 26.759 6.170 ( 4.366 7.563 0.000) 8.733 7.122 ( -4.254 -7.368 0.000) 8.508 7.199 ( 4.518 7.825 0.000) 9.035 7.441 ( 4.179 7.238 0.000) 8.358 7.572 ( -0.323 -0.559 0.000) 0.645 7.930 ( -8.285 -14.349 0.000) 16.569 8.467 ( 1.446 2.504 0.000) 2.891 8.471 ( 6.311 10.931 0.000) 12.622 9.497 ( -0.069 -0.119 0.000) 0.137 9.553 ( -2.488 -4.309 0.000) 4.976 9.966 ( 3.829 6.633 0.000) 7.659 10.826 ( -2.019 -3.497 0.000) 4.038 10.866 ( -1.398 -2.421 0.000) 2.795 11.383 ( -2.039 -3.531 0.000) 4.078 11.406 ( -2.550 -4.417 0.000) 5.100 12.369 ( 2.013 3.486 0.000) 4.025 12.375 ( 2.303 3.990 0.000) 4.607 12.826 ( 3.365 5.828 0.000) 6.730 14.500 ( -2.897 -5.018 0.000) 5.794 15.957 ( -4.657 -8.067 0.000) 9.314 16.203 ( -10.353 -17.932 0.000) 20.706 17.156 ( 1.122 1.944 0.000) 2.245 17.848 ( 10.398 18.011 0.000) 20.797 18.553 ( 0.919 1.592 0.000) 1.838 21.569 ( 3.639 6.303 0.000) 7.278 23.086 ( -2.553 -4.421 0.000) 5.105 23.298 ( -3.138 -5.436 0.000) 6.277 ======================= Grid point 13 (8/80) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 17.616 16.527 1.682) 24.213 1.780 ( 14.645 21.226 1.764) 25.848 2.671 ( -2.255 -2.480 0.895) 3.470 2.811 ( 9.812 10.837 0.525) 14.629 2.835 ( -1.052 -2.364 -1.348) 2.918 2.913 ( -2.405 1.315 -2.255) 3.549 3.016 ( 1.408 -1.199 -0.790) 2.011 3.122 ( -2.909 -3.688 1.187) 4.845 3.150 ( 5.252 6.035 -0.188) 8.003 4.204 ( 3.150 7.239 1.331) 8.006 4.404 ( -4.597 11.519 10.475) 16.234 4.501 ( 1.672 15.053 1.395) 15.210 4.716 ( 11.065 5.663 6.082) 13.839 4.846 ( 23.752 -5.813 -22.832) 33.455 5.286 ( 1.272 13.932 -4.564) 14.716 5.575 ( 7.038 17.139 -12.610) 22.412 5.828 ( 18.197 18.559 5.202) 26.507 5.906 ( 13.629 17.090 5.381) 22.511 6.343 ( 9.357 4.825 7.136) 12.718 6.907 ( -10.741 -8.912 -0.430) 13.963 7.125 ( -11.109 -5.850 0.673) 12.573 7.479 ( 6.353 7.319 3.099) 10.175 7.706 ( 0.049 -0.100 7.497) 7.498 7.986 ( 14.657 17.714 -3.107) 23.201 8.569 ( 8.049 0.632 -0.274) 8.078 8.765 ( 13.882 9.998 -5.522) 17.977 9.433 ( -5.032 1.183 -3.630) 6.316 9.488 ( -1.229 -3.157 -4.787) 5.864 10.047 ( 0.400 0.699 -0.260) 0.846 10.695 ( -9.049 -2.381 12.967) 15.991 10.839 ( 2.299 -5.879 -3.396) 7.168 11.279 ( -5.768 -6.233 -0.387) 8.501 11.302 ( -2.654 -4.605 -3.052) 6.129 12.418 ( -1.043 7.202 -7.816) 10.679 12.525 ( 8.333 3.684 6.987) 11.482 12.931 ( 3.379 2.797 -0.970) 4.492 14.376 ( -4.633 -5.988 2.212) 7.888 15.767 ( -7.709 -7.503 6.657) 12.651 15.855 ( -11.566 -12.560 -2.967) 17.330 17.207 ( 1.708 3.673 -0.718) 4.114 18.197 ( 14.221 6.605 -3.859) 16.148 18.593 ( 0.628 4.603 -1.228) 4.806 21.718 ( 5.129 7.624 1.633) 9.332 22.979 ( -4.393 -4.689 1.891) 6.698 23.168 ( -4.919 -6.073 -0.783) 7.854 ======================= Grid point 14 (9/80) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 15.307 10.156 1.843) 18.462 2.176 ( 10.800 14.155 1.507) 17.868 2.620 ( -1.869 -1.041 0.112) 2.143 2.795 ( -1.150 -1.847 -0.938) 2.369 2.829 ( -2.414 -3.187 1.344) 4.218 2.862 ( -3.318 0.565 -3.093) 4.571 2.970 ( -3.579 -2.886 -0.642) 4.643 3.015 ( -4.093 -4.443 2.213) 6.433 3.378 ( 5.731 4.038 0.509) 7.029 4.252 ( -7.973 12.071 10.186) 17.693 4.501 ( 4.532 7.498 0.133) 8.762 4.771 ( 10.553 14.092 -5.097) 18.328 4.975 ( 9.510 4.439 0.297) 10.499 5.200 ( 20.650 -6.649 -19.122) 28.918 5.420 ( 0.204 13.555 -4.415) 14.257 5.766 ( 1.500 8.694 -12.323) 15.156 6.056 ( 0.326 -0.679 -0.113) 0.762 6.260 ( 4.135 9.483 4.294) 11.201 6.480 ( 5.498 -3.830 7.356) 9.951 6.858 ( 6.355 15.204 9.816) 19.181 7.009 ( -4.559 8.620 4.616) 10.789 7.538 ( -2.132 10.308 18.839) 21.580 7.922 ( 16.030 1.124 -5.968) 17.142 8.298 ( 2.185 9.192 -1.900) 9.637 8.708 ( 9.246 -7.779 0.010) 12.083 9.086 ( 13.432 3.262 -14.489) 20.025 9.452 ( 0.146 14.341 -4.826) 15.132 9.524 ( 9.437 5.082 -4.204) 11.513 9.980 ( -5.356 -5.160 -2.315) 7.789 10.480 ( -12.309 -3.353 18.156) 22.189 10.796 ( -1.998 -6.568 2.970) 7.480 11.093 ( -5.488 -8.708 -5.309) 11.582 11.213 ( -1.544 -5.634 -3.230) 6.675 12.472 ( -1.335 7.232 -3.900) 8.325 12.704 ( 7.422 3.418 3.308) 8.815 12.992 ( 1.914 0.337 -1.364) 2.375 14.239 ( -4.194 -5.198 2.574) 7.158 15.563 ( -8.126 -6.101 25.665) 27.603 15.580 ( -7.607 -7.216 -21.805) 24.194 17.284 ( 1.934 4.877 -1.303) 5.406 18.397 ( 8.241 -6.915 -1.658) 10.885 18.712 ( 5.000 9.750 -2.645) 11.272 21.880 ( 4.258 7.625 0.314) 8.739 22.852 ( -4.958 -3.747 4.292) 7.552 23.025 ( -4.325 -5.511 -2.026) 7.292 ======================= Grid point 15 (10/80) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 10.246 5.886 0.759) 11.841 2.428 ( 5.054 6.833 0.686) 8.527 2.554 ( -4.864 -1.872 0.164) 5.214 2.756 ( -0.624 -1.503 -0.561) 1.722 2.779 ( 0.319 -2.226 0.585) 2.324 2.821 ( -2.254 0.982 -2.315) 3.377 2.859 ( -3.681 -3.524 0.410) 5.112 2.924 ( -3.166 0.035 0.982) 3.315 3.435 ( 1.621 -1.725 0.557) 2.432 4.231 ( -8.263 13.005 4.497) 16.051 4.623 ( -0.169 7.368 -1.731) 7.571 5.044 ( 8.889 1.049 -1.533) 9.081 5.075 ( 1.541 -0.587 -2.805) 3.254 5.313 ( 0.366 0.050 -3.028) 3.050 5.647 ( 12.203 5.711 -13.182) 18.849 5.867 ( 3.312 -9.529 7.440) 12.535 6.002 ( -1.272 6.804 -12.022) 13.872 6.184 ( -9.101 -1.463 10.616) 14.060 6.600 ( 1.166 5.990 3.441) 7.006 7.020 ( -11.608 22.761 2.108) 25.637 7.144 ( 5.408 7.461 3.896) 10.005 7.728 ( 9.604 10.884 16.575) 22.033 8.066 ( -7.613 3.376 -12.074) 14.668 8.324 ( 7.555 -7.454 1.550) 10.726 8.677 ( 3.190 -15.241 -1.854) 15.681 9.331 ( 10.774 4.962 -4.945) 12.851 9.626 ( -5.093 12.199 -7.271) 15.087 9.835 ( 2.500 -0.455 -7.162) 7.600 9.894 ( 14.173 9.211 0.254) 16.905 10.219 ( -12.066 -3.669 14.826) 19.464 10.585 ( -10.707 -8.412 4.665) 14.393 10.990 ( 2.456 -7.250 -4.292) 8.776 11.149 ( 1.432 -6.234 -1.244) 6.516 12.508 ( -2.490 6.328 -1.122) 6.892 12.824 ( 3.098 1.353 0.951) 3.511 13.009 ( 0.810 -0.960 -0.669) 1.423 14.148 ( -1.273 -2.786 1.130) 3.264 15.409 ( -2.858 -3.365 5.026) 6.690 15.447 ( -2.681 -2.297 -3.432) 4.923 17.351 ( -0.373 4.682 -0.685) 4.747 18.413 ( 5.106 -9.462 -0.235) 10.755 18.873 ( 2.943 4.687 -1.245) 5.673 21.995 ( 0.567 5.728 -0.499) 5.778 22.754 ( -2.668 -1.399 2.764) 4.088 22.930 ( -1.021 -3.471 -1.299) 3.845 ======================= Grid point 23 (11/80) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 9.224 15.976 0.000) 18.448 2.155 ( 9.226 15.980 0.000) 18.452 2.632 ( -0.675 -1.169 0.000) 1.350 2.796 ( -0.950 -1.646 0.000) 1.901 2.833 ( -2.399 -4.156 0.000) 4.799 2.902 ( -1.094 -1.896 0.000) 2.189 2.986 ( -1.051 -1.820 0.000) 2.102 3.025 ( -2.976 -5.155 0.000) 5.953 3.342 ( 4.062 7.036 0.000) 8.125 4.378 ( 5.634 9.758 0.000) 11.268 4.695 ( 4.595 7.959 0.000) 9.190 4.734 ( 3.570 6.184 0.000) 7.141 4.818 ( 8.171 14.153 0.000) 16.343 4.885 ( 4.683 8.110 0.000) 9.365 5.579 ( 7.969 13.802 0.000) 15.938 5.719 ( -1.702 -2.948 0.000) 3.404 6.140 ( 5.422 9.391 0.000) 10.844 6.238 ( 9.228 15.984 0.000) 18.456 6.373 ( -0.504 -0.872 0.000) 1.007 6.897 ( 4.367 7.564 0.000) 8.734 7.104 ( 4.142 7.174 0.000) 8.283 7.675 ( 5.726 9.918 0.000) 11.453 7.749 ( 3.599 6.233 0.000) 7.198 8.271 ( 4.437 7.685 0.000) 8.874 8.667 ( 4.580 7.933 0.000) 9.161 8.889 ( 1.029 1.782 0.000) 2.058 9.478 ( 3.115 5.395 0.000) 6.230 9.534 ( 5.656 9.797 0.000) 11.312 10.001 ( -3.317 -5.746 0.000) 6.634 10.643 ( -3.046 -5.277 0.000) 6.093 10.701 ( -3.060 -5.300 0.000) 6.120 11.111 ( -6.324 -10.954 0.000) 12.648 11.186 ( -3.896 -6.748 0.000) 7.792 12.579 ( 3.203 5.548 0.000) 6.406 12.603 ( 3.840 6.651 0.000) 7.679 12.973 ( 0.781 1.353 0.000) 1.562 14.248 ( -3.658 -6.336 0.000) 7.316 15.607 ( -4.725 -8.183 0.000) 9.449 15.613 ( -6.458 -11.186 0.000) 12.916 17.301 ( 3.291 5.700 0.000) 6.581 18.262 ( -0.040 -0.069 0.000) 0.080 18.722 ( 4.560 7.897 0.000) 9.119 21.886 ( 4.972 8.612 0.000) 9.945 22.879 ( -2.916 -5.050 0.000) 5.832 23.033 ( -4.030 -6.979 0.000) 8.059 ======================= Grid point 24 (12/80) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 9.369 9.937 0.580) 13.669 2.413 ( 5.925 9.407 0.355) 11.124 2.615 ( -2.503 0.411 0.313) 2.556 2.724 ( -1.109 -5.955 -0.561) 6.084 2.768 ( -1.014 -1.681 0.258) 1.980 2.868 ( -4.201 -4.555 -2.912) 6.847 2.885 ( -1.484 -0.957 1.812) 2.530 2.985 ( -1.903 1.859 0.647) 2.738 3.383 ( 0.424 -3.533 0.381) 3.579 4.547 ( -3.167 14.389 2.328) 14.916 4.683 ( -3.946 12.444 4.897) 13.943 4.959 ( 1.969 1.362 -1.518) 2.835 5.044 ( 3.540 3.483 -0.703) 5.016 5.079 ( 20.524 -4.986 -13.341) 24.982 5.547 ( -3.292 -8.622 2.351) 9.524 5.857 ( 4.529 13.371 -0.718) 14.136 6.177 ( -6.636 8.659 -5.745) 12.329 6.304 ( -4.350 -2.504 4.503) 6.743 6.574 ( 10.274 10.494 3.129) 15.016 7.133 ( 7.139 13.434 5.748) 16.263 7.340 ( 3.205 19.849 -0.923) 20.127 7.772 ( -2.586 10.434 8.393) 13.638 8.009 ( 14.921 6.689 -4.527) 16.967 8.246 ( -3.342 -12.520 -7.187) 14.818 8.651 ( -14.083 2.931 11.100) 18.170 9.050 ( 21.218 -4.182 -10.747) 24.150 9.733 ( 11.716 16.465 -5.187) 20.863 9.795 ( -2.200 2.324 -1.060) 3.371 9.839 ( 3.225 4.778 -0.231) 5.769 10.440 ( -14.683 -0.451 15.167) 21.115 10.646 ( -1.268 -7.690 -2.523) 8.192 10.868 ( -4.136 -13.804 -4.808) 15.191 11.050 ( -1.091 -10.650 -0.524) 10.718 12.633 ( -2.640 7.847 -1.445) 8.405 12.763 ( 6.240 2.811 1.331) 6.972 12.984 ( 0.469 -1.143 -0.412) 1.302 14.143 ( -2.137 -4.018 0.743) 4.611 15.429 ( -4.430 -5.914 0.496) 7.406 15.463 ( -3.441 -5.322 0.553) 6.362 17.422 ( 1.420 9.083 -0.582) 9.212 18.216 ( 2.360 -11.140 -0.165) 11.388 18.874 ( 3.536 6.497 -0.678) 7.428 22.038 ( 2.696 7.533 -0.321) 8.008 22.788 ( -2.949 -2.476 2.235) 4.452 22.910 ( -2.313 -5.697 -1.319) 6.288 ======================= Grid point 25 (13/80) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( -0.870 1.507 0.000) 1.740 2.479 ( -1.398 2.422 -0.000) 2.797 2.546 ( -0.906 1.569 0.000) 1.812 2.722 ( 1.526 -2.644 -0.000) 3.053 2.737 ( 1.091 -1.890 0.000) 2.183 2.768 ( 1.503 -2.604 0.000) 3.007 2.879 ( -1.351 2.340 -0.000) 2.702 2.977 ( -2.978 5.159 -0.000) 5.957 3.357 ( 3.359 -5.818 0.000) 6.718 4.567 ( -10.772 18.657 -0.000) 21.543 4.750 ( -3.175 5.499 0.000) 6.349 5.009 ( 2.118 -3.668 0.000) 4.235 5.025 ( 2.209 -3.826 -0.000) 4.418 5.250 ( 3.416 -5.917 -0.000) 6.833 5.497 ( 7.973 -13.809 0.000) 15.945 5.956 ( -7.338 12.710 -0.000) 14.677 6.177 ( -3.418 5.920 -0.000) 6.836 6.227 ( -3.860 6.686 0.000) 7.720 6.723 ( -2.742 4.749 -0.000) 5.484 7.289 ( -4.251 7.363 0.000) 8.502 7.487 ( -12.056 20.882 0.000) 24.113 7.846 ( -0.626 1.084 0.000) 1.252 8.047 ( 7.206 -12.481 -0.000) 14.412 8.360 ( 8.273 -14.330 0.000) 16.547 8.363 ( -11.066 19.168 -0.000) 22.133 9.331 ( 4.277 -7.408 -0.000) 8.554 9.578 ( 4.582 -7.936 -0.000) 9.163 10.074 ( -8.075 13.986 -0.000) 16.150 10.076 ( -3.722 6.447 0.000) 7.444 10.181 ( -1.610 2.789 0.000) 3.220 10.485 ( -0.661 1.146 0.000) 1.323 10.794 ( 7.160 -12.402 0.000) 14.320 10.976 ( 6.106 -10.577 -0.000) 12.213 12.650 ( -3.987 6.906 0.000) 7.974 12.839 ( -0.167 0.290 -0.000) 0.335 12.977 ( 1.279 -2.215 0.000) 2.557 14.103 ( 0.880 -1.525 0.000) 1.761 15.359 ( 0.818 -1.417 -0.000) 1.636 15.404 ( 1.231 -2.132 0.000) 2.461 17.489 ( -5.256 9.104 -0.000) 10.512 18.170 ( 8.019 -13.890 0.000) 16.039 18.942 ( -1.362 2.359 -0.000) 2.723 22.104 ( -2.606 4.514 -0.000) 5.212 22.746 ( -0.324 0.561 0.000) 0.647 22.859 ( 1.958 -3.391 -0.000) 3.916 ======================= Grid point 35 (14/80) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 5.032 8.715 0.000) 10.063 2.546 ( 2.032 3.519 0.000) 4.064 2.594 ( -2.948 -5.106 0.000) 5.896 2.640 ( -0.035 -0.060 0.000) 0.069 2.735 ( -0.871 -1.508 0.000) 1.742 2.744 ( -2.712 -4.697 0.000) 5.423 2.903 ( 0.440 0.762 0.000) 0.879 3.068 ( 3.319 5.749 0.000) 6.639 3.262 ( -4.167 -7.217 0.000) 8.333 4.752 ( 4.072 7.053 0.000) 8.144 4.933 ( -0.052 -0.091 0.000) 0.105 4.996 ( 3.195 5.534 0.000) 6.390 5.001 ( -3.178 -5.505 0.000) 6.357 5.024 ( 4.228 7.323 0.000) 8.456 5.344 ( -6.015 -10.418 0.000) 12.030 6.107 ( 4.398 7.617 0.000) 8.795 6.266 ( 0.390 0.676 0.000) 0.780 6.290 ( 0.728 1.261 0.000) 1.456 6.770 ( 3.782 6.551 0.000) 7.565 7.409 ( 7.853 13.602 0.000) 15.707 7.650 ( 4.346 7.527 0.000) 8.691 7.917 ( 1.932 3.346 0.000) 3.864 7.934 ( -7.248 -12.554 0.000) 14.496 8.092 ( 0.053 0.092 0.000) 0.106 8.739 ( 0.586 1.014 0.000) 1.171 9.096 ( 7.712 13.357 0.000) 15.423 9.506 ( -10.566 -18.300 0.000) 21.132 10.115 ( 11.614 20.116 0.000) 23.228 10.130 ( 5.714 9.896 0.000) 11.427 10.436 ( -2.983 -5.167 0.000) 5.966 10.532 ( -2.503 -4.335 0.000) 5.006 10.583 ( -4.219 -7.307 0.000) 8.438 10.811 ( -6.786 -11.754 0.000) 13.572 12.734 ( 1.077 1.865 0.000) 2.153 12.841 ( 2.748 4.759 0.000) 5.496 12.943 ( -1.650 -2.857 0.000) 3.299 14.089 ( -0.787 -1.362 0.000) 1.573 15.351 ( -0.977 -1.692 0.000) 1.954 15.374 ( -1.746 -3.025 0.000) 3.493 17.637 ( 6.542 11.331 0.000) 13.084 17.970 ( -7.058 -12.225 0.000) 14.116 18.966 ( 1.422 2.462 0.000) 2.843 22.152 ( 1.875 3.248 0.000) 3.750 22.762 ( 0.010 0.017 0.000) 0.020 22.813 ( -1.999 -3.463 0.000) 3.999 ======================= Grid point 109 (15/80) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.000 0.000 33.834) 33.834 0.712 ( 0.000 -0.000 33.834) 33.834 1.297 ( 0.000 -0.000 61.956) 61.956 2.827 ( 0.000 0.000 -9.058) 9.058 2.827 ( -0.000 -0.000 -9.058) 9.058 2.909 ( 0.000 -0.000 0.616) 0.616 3.117 ( 0.000 -0.000 8.960) 8.960 3.295 ( 0.000 0.000 4.661) 4.661 3.295 ( 0.000 -0.000 4.661) 4.661 4.006 ( 0.000 -0.000 -27.288) 27.288 4.009 ( 0.000 0.000 3.277) 3.277 4.009 ( -0.000 -0.000 3.277) 3.277 4.254 ( 0.000 0.000 -28.559) 28.559 4.254 ( 0.000 -0.000 -28.559) 28.559 4.823 ( 0.000 -0.000 -2.438) 2.438 5.020 ( 0.000 0.000 7.569) 7.569 5.020 ( 0.000 -0.000 7.569) 7.569 5.194 ( 0.000 -0.000 26.138) 26.138 6.008 ( 0.000 -0.000 1.595) 1.595 6.008 ( 0.000 -0.000 1.595) 1.595 6.970 ( 0.000 0.000 -3.812) 3.812 7.419 ( 0.000 -0.000 16.764) 16.764 7.419 ( -0.000 -0.000 16.764) 16.764 7.649 ( 0.000 -0.000 -23.103) 23.103 8.468 ( 0.000 0.000 0.814) 0.814 8.468 ( 0.000 -0.000 0.814) 0.814 9.701 ( 0.000 0.000 4.431) 4.431 9.701 ( 0.000 -0.000 4.431) 4.431 9.830 ( 0.000 0.000 9.090) 9.090 10.747 ( -0.000 0.000 -13.789) 13.789 10.747 ( 0.000 -0.000 -13.789) 13.789 11.561 ( 0.000 0.000 5.423) 5.423 11.561 ( 0.000 -0.000 5.423) 5.423 11.978 ( 0.000 -0.000 -2.933) 2.933 12.255 ( 0.000 0.000 -6.429) 6.429 13.226 ( 0.000 0.000 7.743) 7.743 14.566 ( 0.000 0.000 -3.281) 3.281 14.566 ( -0.000 0.000 -3.281) 3.281 17.112 ( 0.000 0.000 -0.750) 0.750 17.112 ( 0.000 -0.000 -0.750) 0.750 18.546 ( 0.000 0.000 2.175) 2.175 18.546 ( 0.000 -0.000 2.175) 2.175 20.908 ( 0.000 -0.000 2.725) 2.725 23.085 ( 0.000 0.000 -7.793) 7.793 23.543 ( 0.000 -0.000 4.539) 4.539 ======================= Grid point 110 (16/80) ======================= q-point: ( 0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 20.672 11.935 23.712) 33.646 1.063 ( 23.368 13.491 21.798) 34.688 1.719 ( 32.855 18.969 40.449) 55.456 2.781 ( -1.904 -1.099 -9.449) 9.702 2.787 ( -3.021 -1.744 -3.652) 5.050 2.956 ( 2.317 1.338 -0.261) 2.688 3.066 ( -2.035 -1.175 7.954) 8.294 3.241 ( -3.349 -1.934 4.123) 5.653 3.299 ( -0.937 -0.541 4.403) 4.534 4.018 ( 3.652 2.108 -6.880) 8.069 4.058 ( 2.666 1.539 1.558) 3.450 4.086 ( 7.102 4.100 -16.775) 18.673 4.365 ( 11.540 6.663 -26.945) 30.061 4.462 ( 11.696 6.753 -24.676) 28.130 4.811 ( 2.635 1.521 10.412) 10.848 4.921 ( -4.847 -2.798 12.326) 13.537 5.251 ( 15.377 8.878 6.351) 18.857 5.401 ( 15.667 9.046 19.048) 26.270 6.109 ( 7.149 4.127 3.051) 8.801 6.883 ( 29.443 16.999 -28.977) 44.671 7.100 ( 11.156 6.441 -4.292) 13.578 7.426 ( -5.121 -2.957 -10.425) 11.985 7.464 ( 0.159 0.092 20.267) 20.268 7.638 ( 11.842 6.837 -19.876) 24.125 8.359 ( -8.411 -4.856 8.167) 12.690 8.497 ( 3.442 1.988 -0.574) 4.016 9.538 ( -11.072 -6.392 4.927) 13.701 9.618 ( -4.857 -2.804 2.809) 6.273 9.941 ( 6.065 3.502 6.579) 9.609 10.726 ( -0.540 -0.312 -14.519) 14.532 10.748 ( 0.348 0.201 -14.939) 14.944 11.513 ( -3.576 -2.065 6.800) 7.956 11.535 ( -2.509 -1.448 5.353) 6.086 12.056 ( 4.282 2.472 -7.158) 8.700 12.451 ( 11.799 6.812 -6.215) 14.975 12.890 ( -13.260 -7.656 14.241) 20.911 14.575 ( -0.950 -0.549 -1.454) 1.822 15.114 ( 22.784 13.155 -31.831) 41.296 17.120 ( 0.532 0.307 -0.610) 0.866 17.195 ( 1.648 0.952 7.220) 7.467 17.831 ( -29.675 -17.133 26.571) 43.361 18.526 ( -0.448 -0.258 0.913) 1.049 21.310 ( 17.372 10.030 -10.047) 22.435 23.050 ( -2.687 -1.551 -7.500) 8.116 23.488 ( -3.893 -2.247 6.776) 8.132 ======================= Grid point 111 (17/80) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 21.000 12.125 14.190) 28.096 1.588 ( 21.643 12.496 15.055) 29.176 2.548 ( 33.267 19.207 16.223) 41.699 2.721 ( -2.182 -1.260 -0.732) 2.624 2.743 ( -1.328 -0.767 -8.674) 8.808 2.948 ( -2.756 -1.591 4.784) 5.746 3.049 ( -0.086 -0.050 2.856) 2.857 3.160 ( -2.666 -1.539 3.247) 4.474 3.249 ( -3.374 -1.948 3.435) 5.194 4.114 ( 4.279 2.471 0.209) 4.946 4.151 ( 5.862 3.385 -1.367) 6.906 4.375 ( 16.920 9.769 -22.641) 29.905 4.692 ( 4.590 2.650 -1.848) 5.613 4.714 ( 16.717 9.652 -22.857) 29.917 4.863 ( 2.852 1.647 -0.851) 3.401 4.873 ( 2.827 1.632 6.693) 7.446 5.699 ( 21.456 12.388 5.790) 25.443 5.812 ( 17.743 10.244 12.479) 23.989 6.336 ( 12.756 7.365 3.825) 15.218 6.983 ( -13.366 -7.717 -13.095) 20.241 7.410 ( 10.182 5.879 4.834) 12.712 7.417 ( -0.018 -0.010 16.516) 16.516 7.471 ( 15.869 9.162 -0.922) 18.347 8.092 ( 17.662 10.197 -22.829) 30.612 8.197 ( -2.178 -1.258 8.840) 9.191 8.636 ( 8.745 5.049 1.284) 10.179 9.288 ( -10.165 -5.869 -3.740) 12.319 9.483 ( -6.597 -3.809 0.601) 7.641 10.029 ( 0.756 0.436 0.236) 0.904 10.729 ( 0.846 0.488 -14.517) 14.550 10.741 ( -1.137 -0.656 -13.164) 13.229 11.405 ( -5.790 -3.343 6.428) 9.275 11.438 ( -6.107 -3.526 5.194) 8.758 12.169 ( 5.588 3.226 -4.970) 8.145 12.649 ( 4.130 2.384 6.352) 7.943 12.773 ( 2.783 1.607 -3.853) 5.018 14.521 ( -3.692 -2.132 1.049) 4.391 15.340 ( -0.178 -0.103 -26.711) 26.712 16.812 ( -24.125 -13.929 36.033) 45.546 17.139 ( 1.258 0.726 -0.904) 1.711 17.858 ( 18.523 10.694 -6.407) 22.328 18.524 ( 0.094 0.054 -0.276) 0.296 21.579 ( 7.625 4.402 -5.396) 10.326 22.974 ( -3.716 -2.145 -6.928) 8.149 23.375 ( -5.925 -3.421 7.971) 10.504 ======================= Grid point 112 (18/80) ======================= q-point: ( 0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 17.285 9.979 8.350) 21.635 2.033 ( 16.489 9.520 9.916) 21.468 2.652 ( -2.347 -1.355 -0.549) 2.765 2.724 ( -0.355 -0.205 -7.044) 7.056 2.871 ( -3.055 -1.764 3.696) 5.109 2.955 ( -1.483 -0.856 6.075) 6.312 3.014 ( -2.722 -1.572 1.077) 3.323 3.143 ( -5.767 -3.330 2.141) 6.995 3.317 ( 15.626 9.022 8.425) 19.914 4.209 ( 3.776 2.180 -0.509) 4.390 4.362 ( 13.470 7.777 -6.527) 16.868 4.628 ( -3.151 -1.819 14.059) 14.523 4.840 ( 18.885 10.903 -17.067) 27.691 4.919 ( 2.878 1.662 -1.813) 3.785 5.040 ( 8.716 5.032 -12.959) 16.408 5.083 ( 12.523 7.230 -18.300) 23.324 6.126 ( 13.507 7.799 5.094) 16.408 6.135 ( 9.953 5.747 7.464) 13.704 6.691 ( 16.726 9.657 3.538) 19.635 6.754 ( -3.298 -1.904 6.205) 7.281 7.312 ( -6.494 -3.749 20.491) 21.819 7.643 ( 7.625 4.402 1.798) 8.986 7.913 ( 18.279 10.554 -7.127) 22.278 8.148 ( 3.070 1.772 13.768) 14.217 8.511 ( 12.618 7.285 -15.485) 21.262 8.883 ( 10.471 6.045 6.335) 13.649 9.123 ( -1.382 -0.798 -11.843) 11.950 9.359 ( -1.359 -0.784 -3.047) 3.427 9.960 ( -6.626 -3.826 -6.792) 10.231 10.696 ( -3.044 -1.758 -6.892) 7.737 10.769 ( 2.679 1.547 -12.875) 13.241 11.245 ( -10.881 -6.282 4.596) 13.378 11.254 ( -6.787 -3.918 3.220) 8.473 12.303 ( 5.757 3.324 -1.585) 6.834 12.724 ( 3.655 2.110 4.434) 6.122 12.881 ( 4.440 2.564 -6.020) 7.908 14.411 ( -5.606 -3.237 3.463) 7.341 15.229 ( -7.622 -4.400 -21.990) 23.686 16.325 ( -17.690 -10.213 29.525) 35.902 17.182 ( 2.535 1.464 -1.928) 3.505 18.330 ( 20.393 11.774 -3.472) 23.802 18.524 ( -0.175 -0.101 -0.608) 0.641 21.708 ( 4.086 2.359 -6.628) 8.136 22.891 ( -3.239 -1.870 -5.373) 6.547 23.218 ( -7.605 -4.391 8.391) 12.146 ======================= Grid point 113 (19/80) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 11.840 6.836 4.464) 14.382 2.338 ( 10.143 5.856 6.475) 13.383 2.612 ( -1.423 -0.822 2.197) 2.744 2.726 ( 0.475 0.274 -4.868) 4.899 2.816 ( -1.589 -0.917 2.835) 3.377 2.859 ( -4.524 -2.612 2.691) 5.876 2.922 ( -4.804 -2.774 0.813) 5.607 2.994 ( -6.704 -3.870 0.890) 7.792 3.532 ( 3.468 2.002 8.932) 9.789 4.263 ( -0.264 -0.152 4.073) 4.085 4.545 ( -2.145 -1.238 8.053) 8.425 4.758 ( 18.475 10.667 -11.956) 24.455 4.997 ( 4.614 2.664 -3.070) 6.149 5.152 ( 4.856 2.804 -7.507) 9.370 5.299 ( 6.864 3.963 -13.158) 15.361 5.331 ( 18.400 10.623 -16.117) 26.668 6.294 ( 4.298 2.482 7.170) 8.720 6.324 ( 5.032 2.905 13.087) 14.319 6.744 ( -1.762 -1.017 8.296) 8.541 7.007 ( 8.687 5.016 0.918) 10.073 7.122 ( -9.993 -5.770 15.475) 19.304 7.745 ( 0.166 0.096 -4.835) 4.839 8.198 ( -0.222 -0.128 23.016) 23.017 8.261 ( 11.324 6.538 -6.602) 14.648 8.761 ( 13.796 7.965 -24.696) 29.388 8.947 ( -2.636 -1.522 9.381) 9.862 9.278 ( 10.388 5.998 -7.106) 13.942 9.587 ( 18.462 10.659 -4.613) 21.811 9.768 ( -7.752 -4.476 -11.345) 14.451 10.554 ( -10.546 -6.089 2.401) 12.412 10.840 ( 0.856 0.494 -3.987) 4.108 10.946 ( -12.285 -7.093 -1.509) 14.266 11.137 ( -2.333 -1.347 -3.107) 4.112 12.421 ( 4.207 2.429 1.284) 5.024 12.803 ( 2.523 1.457 0.143) 2.917 12.960 ( 2.527 1.459 -3.714) 4.723 14.281 ( -5.246 -3.029 4.591) 7.601 15.052 ( -6.721 -3.880 -20.782) 22.184 16.004 ( -10.115 -5.840 23.529) 26.269 17.249 ( 2.963 1.711 -2.731) 4.378 18.515 ( -0.470 -0.272 -0.261) 0.603 18.737 ( 13.955 8.057 1.842) 16.219 21.781 ( 2.467 1.424 -10.516) 10.895 22.834 ( -1.771 -1.022 -1.982) 2.847 23.041 ( -6.995 -4.038 6.697) 10.492 ======================= Grid point 114 (20/80) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( -2.129 -1.229 1.449) 2.853 2.518 ( 5.695 3.288 3.176) 7.302 2.530 ( -6.657 -3.843 6.347) 9.968 2.760 ( 3.527 2.037 -1.354) 4.292 2.784 ( -0.512 -0.296 0.697) 0.914 2.817 ( -0.799 -0.461 2.001) 2.203 2.848 ( 1.047 0.605 0.527) 1.319 2.885 ( -1.502 -0.867 -0.587) 1.831 3.548 ( -1.140 -0.658 8.514) 8.615 4.170 ( -6.788 -3.919 7.481) 10.836 4.555 ( 1.716 0.991 -0.780) 2.130 5.043 ( 0.890 0.514 -7.747) 7.815 5.125 ( 7.842 4.527 -0.515) 9.069 5.202 ( 0.528 0.305 -4.726) 4.765 5.517 ( 14.331 8.274 -9.017) 18.846 5.730 ( 15.243 8.800 -11.435) 20.990 6.336 ( -1.081 -0.624 11.379) 11.447 6.343 ( -4.802 -2.772 17.335) 18.200 6.640 ( -4.883 -2.819 4.214) 7.039 6.846 ( -13.358 -7.712 7.827) 17.296 7.053 ( -4.732 -2.732 -4.346) 6.981 7.524 ( -17.528 -10.120 -11.631) 23.343 8.287 ( 6.302 3.639 21.512) 22.710 8.389 ( -0.779 -0.450 -5.189) 5.267 8.956 ( 4.884 2.820 11.447) 12.760 9.143 ( 16.765 9.679 -24.008) 30.840 9.336 ( -4.046 -2.336 -10.335) 11.342 9.788 ( 8.696 5.021 -4.819) 11.138 9.976 ( 9.950 5.745 -3.152) 11.914 10.207 ( -18.607 -10.743 3.520) 21.772 10.534 ( -13.527 -7.810 1.026) 15.654 10.999 ( 6.572 3.794 -4.832) 8.996 11.153 ( 3.124 1.804 -3.716) 5.179 12.492 ( 2.065 1.192 3.446) 4.190 12.814 ( -1.891 -1.092 -2.670) 3.449 13.005 ( 1.329 0.767 -1.944) 2.476 14.191 ( -2.205 -1.273 3.690) 4.484 14.953 ( -1.419 -0.819 -20.597) 20.662 15.867 ( -1.624 -0.938 19.749) 19.837 17.301 ( 1.179 0.681 -2.311) 2.682 18.511 ( 0.298 0.172 0.091) 0.356 18.936 ( 2.938 1.696 5.646) 6.586 21.818 ( 0.386 0.223 -12.909) 12.917 22.776 ( -3.623 -2.092 2.434) 4.840 22.962 ( 1.225 0.707 2.421) 2.804 ======================= Grid point 116 (21/80) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -13.629 -7.869 1.483) 15.807 2.299 ( -12.648 -7.302 6.392) 15.942 2.614 ( 1.701 0.982 2.150) 2.912 2.781 ( 1.816 1.048 -1.197) 2.415 2.842 ( 2.189 1.264 -0.595) 2.596 2.854 ( 3.035 1.752 5.532) 6.549 2.937 ( 5.329 3.076 0.236) 6.157 2.939 ( 5.386 3.110 -0.601) 6.248 3.495 ( -3.595 -2.075 6.904) 8.055 4.000 ( -7.284 -4.206 -0.450) 8.423 4.558 ( -2.269 -1.310 2.143) 3.385 4.871 ( -12.188 -7.037 -3.189) 14.430 5.207 ( 0.262 0.151 -5.966) 5.973 5.232 ( -4.662 -2.692 3.058) 6.192 5.823 ( 8.520 4.919 7.488) 12.364 5.995 ( 6.727 3.884 -4.289) 8.873 6.140 ( -11.119 -6.420 -4.071) 13.469 6.191 ( -12.943 -7.473 21.813) 26.442 6.530 ( -14.233 -8.217 -16.324) 23.164 6.625 ( 6.290 3.632 3.380) 8.012 6.881 ( -6.202 -3.581 1.842) 7.395 7.110 ( -14.576 -8.415 -7.456) 18.409 8.269 ( -8.791 -5.075 -2.733) 10.512 8.321 ( -4.751 -2.743 14.381) 15.391 9.086 ( 2.901 1.675 11.694) 12.165 9.268 ( 2.433 1.405 -7.036) 7.576 9.437 ( -4.075 -2.353 -3.799) 6.047 9.812 ( -3.320 -1.917 -18.273) 18.671 9.817 ( -15.701 -9.065 5.002) 18.807 9.995 ( 5.746 3.318 -4.273) 7.892 10.535 ( 8.048 4.647 -11.817) 15.034 11.165 ( 7.550 4.359 1.969) 8.938 11.254 ( 5.210 3.008 -0.003) 6.016 12.522 ( 0.598 0.345 5.138) 5.184 12.714 ( -6.516 -3.762 -3.815) 8.436 13.011 ( -1.088 -0.628 -2.049) 2.404 14.188 ( 1.940 1.120 1.175) 2.530 14.993 ( 4.697 2.712 -20.479) 21.185 15.931 ( 7.180 4.145 18.702) 20.457 17.294 ( -1.730 -0.999 -0.962) 2.217 18.533 ( 1.477 0.852 0.318) 1.734 18.873 ( -8.109 -4.682 7.448) 11.964 21.777 ( -4.294 -2.479 -11.665) 12.675 22.729 ( 0.594 0.343 -1.592) 1.733 23.060 ( 6.239 3.602 4.011) 8.246 ======================= Grid point 117 (22/80) ======================= q-point: (-0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -18.344 -10.591 4.192) 21.592 1.954 ( -17.158 -9.906 9.512) 21.978 2.621 ( 0.064 0.037 -1.660) 1.662 2.840 ( 0.775 0.447 0.869) 1.247 2.876 ( 0.946 0.546 -2.283) 2.531 2.928 ( 3.247 1.875 6.384) 7.404 3.061 ( 5.160 2.979 1.547) 6.156 3.068 ( 5.264 3.039 0.921) 6.147 3.344 ( -10.879 -6.281 7.981) 14.883 3.861 ( -4.347 -2.510 -11.012) 12.102 4.447 ( -6.934 -4.003 5.245) 9.571 4.562 ( -13.538 -7.816 -0.442) 15.639 4.893 ( -18.826 -10.869 7.577) 23.021 5.194 ( -2.642 -1.525 -7.285) 7.898 5.717 ( -23.747 -13.710 -17.463) 32.509 5.756 ( -22.273 -12.859 9.277) 27.341 5.861 ( -7.953 -4.592 12.567) 15.565 5.981 ( -11.352 -6.554 8.894) 15.841 6.205 ( -9.338 -5.391 -13.295) 17.117 6.889 ( 5.692 3.286 1.215) 6.684 6.894 ( 9.659 5.577 -27.642) 29.808 7.108 ( 19.354 11.174 23.039) 32.097 7.983 ( -16.237 -9.374 -1.185) 18.786 8.114 ( -11.567 -6.678 14.653) 19.827 8.953 ( -12.759 -7.367 10.236) 17.940 8.964 ( -26.426 -15.257 -4.418) 30.832 9.375 ( 4.934 2.849 -3.801) 6.849 9.633 ( 0.251 0.145 5.679) 5.687 10.026 ( 8.967 5.177 -13.481) 16.998 10.090 ( 5.668 3.272 -15.895) 17.190 10.691 ( 4.841 2.795 -13.523) 14.632 11.330 ( 6.484 3.743 5.289) 9.166 11.374 ( 4.871 2.812 3.562) 6.658 12.483 ( -7.069 -4.081 -4.401) 9.273 12.578 ( -1.320 -0.762 7.653) 7.804 12.944 ( -4.823 -2.785 -4.249) 7.005 14.270 ( 4.821 2.783 -1.665) 5.811 15.145 ( 7.575 4.373 -21.229) 22.961 16.192 ( 15.267 8.814 20.814) 27.276 17.233 ( -3.205 -1.850 0.016) 3.701 18.569 ( 1.380 0.797 0.939) 1.849 18.587 ( -16.136 -9.316 6.951) 19.887 21.633 ( -7.502 -4.331 -9.194) 12.632 22.804 ( 5.330 3.077 -5.845) 8.488 23.218 ( 7.041 4.065 5.988) 10.098 ======================= Grid point 118 (23/80) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -21.218 -12.250 9.975) 26.453 1.522 ( -19.902 -11.490 17.125) 28.660 2.581 ( -22.570 -13.031 9.641) 27.787 2.664 ( -2.692 -1.554 -0.913) 3.240 2.886 ( -0.196 -0.113 -4.785) 4.790 2.989 ( 1.102 0.637 5.812) 5.949 3.057 ( -5.081 -2.933 7.027) 9.154 3.174 ( 3.948 2.279 2.677) 5.287 3.197 ( 4.318 2.493 2.856) 5.746 3.817 ( 0.765 0.441 -20.190) 20.209 4.268 ( -8.015 -4.627 5.125) 10.579 4.277 ( -10.747 -6.205 -0.547) 12.422 4.605 ( -4.669 -2.695 8.383) 9.967 4.973 ( -19.070 -11.010 -17.571) 28.172 5.091 ( -27.764 -16.030 -24.553) 40.381 5.301 ( -13.495 -7.791 7.451) 17.272 5.568 ( -15.712 -9.072 12.823) 22.217 5.620 ( -15.194 -8.772 16.358) 23.988 6.088 ( -3.584 -2.069 -4.584) 6.176 7.056 ( 7.317 4.225 2.061) 8.697 7.144 ( 11.401 6.582 -22.208) 25.817 7.556 ( -18.732 -10.815 1.189) 21.663 7.605 ( 13.260 7.656 12.990) 20.079 7.841 ( -10.048 -5.801 12.373) 16.962 8.387 ( -19.617 -11.326 -15.480) 27.436 8.682 ( -9.235 -5.332 7.157) 12.842 9.457 ( 2.253 1.301 -4.515) 5.211 9.687 ( 2.605 1.504 6.003) 6.715 10.023 ( -3.453 -1.994 3.353) 5.210 10.358 ( 11.972 6.912 -23.201) 27.007 10.760 ( 1.406 0.812 -13.119) 13.220 11.456 ( 4.405 2.543 5.822) 7.731 11.472 ( 3.596 2.076 5.462) 6.861 12.271 ( -9.439 -5.450 -7.875) 13.447 12.608 ( 1.377 0.795 12.024) 12.128 12.803 ( -5.669 -3.273 -5.121) 8.311 14.391 ( 5.315 3.069 -3.597) 7.114 15.281 ( 2.312 1.335 -24.721) 24.865 16.626 ( 22.100 12.760 24.180) 35.155 17.163 ( -2.582 -1.491 0.006) 2.982 18.170 ( -18.390 -10.618 5.992) 22.064 18.587 ( 0.101 0.058 1.919) 1.922 21.457 ( -7.658 -4.421 -7.874) 11.840 22.939 ( 5.710 3.297 -7.311) 9.845 23.370 ( 5.905 3.409 6.846) 9.663 ======================= Grid point 119 (24/80) ======================= q-point: (-0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -18.728 -10.812 21.602) 30.566 1.068 ( -19.045 -10.995 27.325) 35.075 1.771 ( -36.239 -20.923 37.781) 56.377 2.729 ( 4.382 2.530 -6.577) 8.298 2.867 ( -1.363 -0.787 -7.372) 7.538 2.945 ( -2.569 -1.483 0.359) 2.988 3.065 ( 2.218 1.281 8.891) 9.252 3.250 ( 2.681 1.548 4.031) 5.082 3.282 ( 2.360 1.363 4.225) 5.028 3.895 ( 5.594 3.230 -24.630) 25.462 4.085 ( -5.911 -3.413 0.680) 6.860 4.103 ( -5.794 -3.345 2.633) 7.190 4.480 ( -19.228 -11.101 -25.774) 34.019 4.504 ( -16.644 -9.609 -22.565) 29.640 4.656 ( 2.961 1.709 4.971) 6.034 5.087 ( -5.962 -3.442 11.047) 13.017 5.222 ( -12.961 -7.483 9.025) 17.477 5.337 ( -9.707 -5.604 21.096) 23.889 6.019 ( -2.165 -1.250 -1.420) 2.876 7.051 ( -37.736 -21.787 -24.090) 49.790 7.084 ( -7.615 -4.397 -3.855) 9.601 7.323 ( 2.314 1.336 11.948) 12.243 7.551 ( 3.913 2.259 -23.041) 23.479 7.620 ( -12.367 -7.140 -2.540) 14.504 8.350 ( 8.550 4.937 5.104) 11.114 8.528 ( -4.442 -2.565 3.963) 6.482 9.533 ( 6.149 3.550 1.076) 7.182 9.723 ( 0.345 0.199 5.470) 5.485 9.918 ( -5.140 -2.968 7.787) 9.792 10.607 ( 9.485 5.476 -16.211) 19.564 10.768 ( -0.515 -0.297 -13.113) 13.127 11.533 ( 2.292 1.323 5.600) 6.194 11.536 ( 1.929 1.114 5.917) 6.322 12.082 ( -6.717 -3.878 -8.141) 11.244 12.456 ( -12.385 -7.151 -6.087) 15.543 12.899 ( 13.441 7.760 15.069) 21.632 14.500 ( 3.939 2.274 -4.097) 6.122 15.117 ( -20.108 -11.610 -28.805) 36.998 17.095 ( 10.775 6.221 9.962) 15.939 17.121 ( -1.033 -0.596 -0.517) 1.300 17.971 ( 12.491 7.212 21.593) 25.967 18.574 ( -1.064 -0.614 2.547) 2.828 21.243 ( -13.014 -7.513 -9.745) 17.910 23.046 ( 3.299 1.905 -7.577) 8.481 23.485 ( 4.102 2.368 6.614) 8.135 ======================= Grid point 121 (25/80) ======================= q-point: ( 0.10 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 16.564 18.762 15.372) 29.371 1.426 ( 14.715 20.558 17.169) 30.561 2.362 ( 17.694 36.645 20.530) 45.579 2.686 ( 0.143 -3.647 -4.913) 6.121 2.835 ( -4.213 2.054 -5.527) 7.247 2.974 ( -1.209 0.067 3.844) 4.031 3.045 ( 0.480 0.065 5.014) 5.038 3.184 ( -2.722 -3.558 3.145) 5.474 3.251 ( -0.337 -4.072 3.648) 5.477 3.988 ( 14.953 -2.842 -19.660) 24.863 4.155 ( 1.698 6.290 -0.080) 6.515 4.197 ( 0.982 11.126 -1.096) 11.223 4.691 ( 9.002 2.180 4.285) 10.205 4.755 ( 2.857 22.204 -18.905) 29.301 4.835 ( 4.991 23.892 -21.060) 32.238 5.039 ( -11.831 10.813 15.440) 22.256 5.459 ( 15.549 10.706 4.615) 19.434 5.691 ( 14.528 18.074 15.284) 27.773 6.163 ( 12.189 3.164 0.353) 12.598 7.123 ( 0.642 -13.222 -2.516) 13.475 7.148 ( -5.877 4.862 -10.581) 13.044 7.424 ( 4.137 11.653 3.887) 12.962 7.628 ( 1.341 12.880 10.946) 16.956 7.916 ( 15.776 11.392 -19.319) 27.421 8.262 ( -3.665 1.744 4.400) 5.987 8.512 ( -1.186 1.440 2.156) 2.851 9.431 ( -6.379 -1.985 -4.913) 8.293 9.612 ( -9.267 -0.004 5.354) 10.702 10.011 ( 2.681 3.031 3.102) 5.099 10.576 ( 7.543 -11.274 -18.167) 22.673 10.763 ( -0.740 -0.415 -12.527) 12.556 11.460 ( -4.190 -3.607 6.135) 8.259 11.483 ( -3.178 -3.743 5.432) 7.322 12.180 ( 1.398 9.278 -6.969) 11.688 12.613 ( 3.283 4.932 4.412) 7.387 12.768 ( -0.906 -0.620 1.132) 1.577 14.484 ( 2.112 -6.595 -1.671) 7.123 15.310 ( 3.648 2.393 -27.593) 27.936 16.819 ( -7.384 -26.744 23.360) 36.269 17.189 ( 2.687 2.144 4.590) 5.735 17.893 ( -4.969 18.877 3.451) 19.823 18.559 ( -1.839 2.310 0.617) 3.017 21.473 ( 9.674 6.558 -7.078) 13.664 22.984 ( -1.692 -4.970 -7.331) 9.017 23.407 ( -2.943 -5.569 7.299) 9.641 ======================= Grid point 122 (26/80) ======================= q-point: ( 0.20 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 16.118 13.380 11.715) 24.001 1.891 ( 15.411 16.500 8.908) 24.272 2.650 ( -0.053 -2.292 -2.768) 3.595 2.776 ( -3.417 1.840 -5.518) 6.746 2.894 ( 4.030 3.533 6.484) 8.413 2.924 ( 0.605 0.997 4.320) 4.474 3.043 ( -2.233 -1.010 3.553) 4.316 3.173 ( -0.413 -2.199 3.737) 4.355 3.203 ( 5.581 7.102 5.594) 10.625 4.204 ( 4.866 6.652 -0.334) 8.248 4.332 ( 3.787 13.689 -5.744) 15.321 4.412 ( 21.969 1.270 -15.477) 26.904 4.827 ( -4.449 8.665 12.229) 15.634 4.874 ( -1.332 4.479 6.108) 7.690 5.081 ( 1.279 18.524 -12.208) 22.222 5.188 ( 3.935 26.921 -21.117) 34.440 5.873 ( 17.960 4.858 -0.466) 18.612 6.054 ( 11.559 12.312 8.746) 19.018 6.492 ( 17.200 6.804 8.393) 20.312 6.881 ( -8.241 -1.124 -1.578) 8.466 7.238 ( 7.457 -7.203 5.350) 11.666 7.548 ( 3.925 7.298 6.668) 10.636 7.910 ( 9.332 19.083 -2.297) 21.367 8.026 ( 0.515 -7.237 17.543) 18.984 8.465 ( 9.177 20.060 -11.946) 25.087 8.608 ( 11.516 -2.536 -4.430) 12.597 9.316 ( -6.292 5.909 -8.220) 11.919 9.443 ( -9.809 -0.023 3.377) 10.374 10.017 ( -3.307 -1.773 -3.316) 5.007 10.608 ( 8.150 -9.936 -17.251) 21.511 10.736 ( -1.152 -1.351 -8.630) 8.810 11.321 ( -6.714 -5.898 4.843) 10.165 11.346 ( -7.263 -5.298 4.874) 10.226 12.307 ( 1.931 9.820 -3.769) 10.694 12.672 ( 3.657 0.230 7.232) 8.108 12.843 ( 3.388 4.532 -6.634) 8.719 14.421 ( -1.391 -7.007 1.707) 7.345 15.287 ( -3.521 -4.878 -22.716) 23.499 16.399 ( -10.742 -22.481 24.164) 34.708 17.240 ( -1.264 6.721 5.029) 8.489 18.136 ( 10.800 13.011 -2.359) 17.073 18.573 ( -0.602 5.302 -0.722) 5.385 21.664 ( 5.866 4.993 -6.233) 9.909 22.901 ( -1.906 -4.976 -6.486) 8.394 23.276 ( -5.274 -6.388 7.882) 11.435 ======================= Grid point 123 (27/80) ======================= q-point: ( 0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 13.622 8.639 7.414) 17.752 2.253 ( 10.371 11.244 5.832) 16.371 2.629 ( -0.768 -0.262 0.698) 1.071 2.747 ( -1.612 1.852 -5.462) 5.989 2.838 ( -2.523 -1.644 2.267) 3.770 2.882 ( -3.389 -5.895 4.026) 7.902 2.977 ( -4.176 -2.028 1.357) 4.837 3.065 ( -5.017 -4.010 2.387) 6.852 3.453 ( 7.300 2.764 6.725) 10.303 4.333 ( 0.414 9.752 -0.002) 9.761 4.585 ( 7.665 13.012 -4.326) 15.709 4.723 ( -7.926 11.064 10.863) 17.414 4.866 ( 23.794 -0.187 -11.025) 26.225 4.947 ( 3.384 1.342 -4.365) 5.684 5.274 ( -0.950 17.708 -10.311) 20.513 5.473 ( 0.560 22.318 -16.699) 27.880 6.089 ( 10.271 -4.376 7.059) 13.209 6.379 ( 6.841 11.254 7.548) 15.180 6.660 ( 4.958 -7.253 9.173) 12.702 6.977 ( 5.678 14.854 0.693) 15.917 7.230 ( -1.620 -1.600 12.839) 13.040 7.711 ( 4.380 4.641 -0.130) 6.382 8.061 ( 11.373 -3.038 17.242) 20.878 8.180 ( 3.849 5.709 -7.830) 10.427 8.688 ( -0.228 8.806 -11.802) 14.727 8.863 ( 17.811 2.050 0.584) 17.938 9.308 ( -5.769 6.849 -2.682) 9.348 9.461 ( 9.577 15.089 -4.288) 18.379 9.869 ( -8.599 -5.094 -8.912) 13.391 10.630 ( -0.369 -5.394 -9.157) 10.634 10.713 ( 4.722 -5.687 -5.579) 9.261 11.075 ( -12.163 -10.909 3.030) 16.617 11.176 ( -5.431 -4.549 0.696) 7.119 12.430 ( 1.308 8.629 -0.690) 8.755 12.756 ( 4.427 1.132 1.956) 4.971 12.927 ( 2.674 1.799 -4.552) 5.577 14.310 ( -3.243 -6.152 3.927) 7.986 15.143 ( -6.917 -3.524 -20.086) 21.533 16.038 ( -7.603 -16.907 19.558) 26.947 17.294 ( -1.295 8.573 2.823) 9.118 18.382 ( 9.426 -4.138 0.416) 10.303 18.690 ( 4.946 12.557 0.225) 13.498 21.784 ( 2.150 5.659 -8.844) 10.717 22.832 ( -0.751 -3.746 -4.431) 5.850 23.106 ( -6.462 -6.658 7.400) 11.868 ======================= Grid point 124 (28/80) ======================= q-point: ( 0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 7.956 4.476 4.023) 9.976 2.471 ( 4.684 5.633 3.313) 8.040 2.597 ( -4.081 -1.164 4.413) 6.122 2.747 ( -0.872 0.190 -3.123) 3.248 2.783 ( 0.456 -2.331 0.819) 2.512 2.804 ( 0.386 -0.714 2.056) 2.211 2.872 ( -4.523 -1.846 1.159) 5.021 2.944 ( -5.259 -0.841 0.932) 5.407 3.516 ( 2.405 -3.672 7.005) 8.267 4.366 ( -9.902 10.206 6.306) 15.556 4.609 ( -3.732 6.228 2.609) 7.715 4.934 ( 8.863 6.073 -7.857) 13.311 5.050 ( 6.375 3.436 -0.440) 7.256 5.208 ( 11.671 1.550 -3.723) 12.348 5.427 ( 2.252 15.012 -9.944) 18.147 5.689 ( 3.243 17.925 -14.084) 23.026 6.166 ( 6.815 -11.863 17.235) 22.005 6.431 ( -4.714 -0.967 14.018) 14.821 6.648 ( -1.479 -3.680 -0.258) 3.974 7.093 ( -6.267 2.273 -5.974) 8.952 7.200 ( -7.821 15.248 8.605) 19.176 7.732 ( -9.616 0.241 -5.371) 11.017 8.120 ( 7.798 -8.559 1.331) 11.655 8.351 ( 8.996 4.376 10.410) 14.437 8.736 ( 3.135 -5.109 1.496) 6.178 9.163 ( 9.585 15.588 -7.697) 19.851 9.420 ( 0.947 7.970 -9.497) 12.435 9.655 ( 2.676 -2.901 -10.754) 11.455 9.881 ( 10.919 13.657 -1.879) 17.586 10.424 ( -15.517 -6.172 3.155) 16.995 10.670 ( -12.742 -13.687 4.362) 19.202 10.836 ( 8.905 -6.309 -10.001) 14.802 11.105 ( 1.793 -2.917 -2.913) 4.496 12.517 ( -0.155 6.606 1.546) 6.787 12.817 ( 1.070 0.059 -1.420) 1.779 12.976 ( 2.117 0.007 -2.667) 3.405 14.206 ( -2.406 -3.863 4.232) 6.215 15.016 ( -5.226 0.661 -19.180) 19.890 15.819 ( -0.698 -11.842 15.734) 19.705 17.355 ( -1.925 8.390 1.407) 8.722 18.425 ( 4.844 -7.797 1.270) 9.267 18.900 ( 5.134 6.631 3.944) 9.268 21.855 ( -0.644 5.776 -11.809) 13.161 22.796 ( -0.859 -2.512 -0.038) 2.655 22.953 ( -2.678 -4.518 3.952) 6.573 ======================= Grid point 125 (29/80) ======================= q-point: (-0.50 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( -10.351 -5.210 2.338) 11.822 2.460 ( -9.311 -2.129 4.320) 10.483 2.585 ( 3.874 3.029 3.219) 5.878 2.758 ( 1.444 -0.680 -1.010) 1.889 2.812 ( 1.042 -0.140 3.911) 4.050 2.832 ( 2.991 1.184 -1.095) 3.398 2.870 ( 4.796 3.262 1.686) 6.041 2.906 ( 0.546 2.700 -0.711) 2.845 3.498 ( 0.263 -4.089 6.446) 7.638 4.228 ( -15.140 9.264 4.234) 18.247 4.633 ( -2.820 5.124 -1.015) 5.936 4.971 ( -3.900 -4.577 -6.382) 8.769 5.142 ( -0.952 -1.500 1.028) 2.053 5.366 ( 3.086 10.072 4.640) 11.511 5.668 ( 9.176 7.061 -7.301) 13.688 5.937 ( 5.007 7.228 -1.550) 8.928 6.092 ( 4.859 -13.554 12.896) 19.330 6.260 ( -7.127 -9.512 13.296) 17.834 6.521 ( -10.051 -2.122 -5.564) 11.683 6.883 ( -16.630 -0.583 -14.776) 22.254 7.193 ( -12.851 19.669 4.997) 24.021 7.413 ( -21.890 0.446 -4.539) 22.360 8.227 ( 6.855 -9.928 -6.205) 13.567 8.397 ( -5.180 3.998 17.896) 19.054 8.793 ( 12.893 -13.380 6.202) 19.589 9.345 ( -4.248 3.215 -3.466) 6.356 9.535 ( 8.393 20.050 -17.374) 27.826 9.833 ( 4.242 -0.664 -5.172) 6.722 9.902 ( -10.166 -12.718 -0.068) 16.282 10.071 ( -17.292 -4.356 2.075) 17.952 10.467 ( 4.525 3.637 -6.981) 9.080 10.996 ( 12.829 -3.031 -2.941) 13.506 11.160 ( 6.518 -1.766 -0.310) 6.760 12.559 ( -1.504 5.096 3.416) 6.317 12.777 ( -4.294 -2.551 -3.504) 6.102 12.999 ( 1.018 -1.326 -1.830) 2.478 14.167 ( 0.804 -0.740 2.823) 3.027 14.994 ( -0.299 4.582 -19.093) 19.638 15.790 ( 7.775 -6.030 14.182) 17.262 17.376 ( -4.460 6.330 1.841) 7.959 18.432 ( 5.262 -7.769 1.432) 9.491 18.949 ( -3.365 -0.351 6.152) 7.021 21.863 ( -4.524 3.719 -12.198) 13.531 22.734 ( -1.780 -1.714 0.315) 2.491 22.973 ( 5.940 0.281 2.631) 6.502 ======================= Grid point 126 (30/80) ======================= q-point: (-0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -15.967 -5.801 4.963) 17.698 2.207 ( -16.994 -2.178 5.079) 17.870 2.626 ( -0.297 0.326 0.552) 0.707 2.808 ( 3.567 1.044 -0.348) 3.733 2.849 ( 2.544 0.295 1.435) 2.936 2.888 ( 2.944 0.451 1.643) 3.402 2.984 ( 4.432 1.946 0.662) 4.885 3.012 ( 6.100 3.767 1.994) 7.441 3.433 ( -4.477 -3.556 5.701) 8.074 4.070 ( -13.979 10.741 -5.344) 18.421 4.544 ( -8.901 -3.058 2.086) 9.640 4.795 ( -13.560 1.313 -0.357) 13.628 4.990 ( -8.088 -12.773 -0.434) 15.124 5.389 ( -11.323 8.374 1.106) 14.127 5.657 ( -3.712 -20.786 16.613) 26.867 5.882 ( -6.007 -12.866 -4.415) 14.870 6.056 ( -9.922 -3.716 -2.478) 10.881 6.150 ( -7.660 4.002 -4.043) 9.541 6.350 ( -2.302 -1.098 -0.884) 2.700 6.661 ( -3.147 4.047 -10.111) 11.337 7.127 ( -12.038 7.706 3.867) 14.807 7.220 ( -7.694 25.199 1.214) 26.375 8.062 ( -8.969 -12.643 3.441) 15.878 8.327 ( -10.014 3.306 6.094) 12.180 8.808 ( 5.603 -20.615 7.936) 22.789 9.294 ( -20.707 -14.403 3.571) 25.475 9.375 ( -4.524 0.459 -7.604) 8.859 9.658 ( -7.698 -2.490 5.294) 9.669 9.945 ( 8.630 7.764 -11.847) 16.587 10.049 ( 6.021 6.901 -15.908) 18.356 10.635 ( 5.608 4.609 -11.561) 13.651 11.192 ( 11.510 -0.882 3.124) 11.959 11.274 ( 7.754 -0.982 2.760) 8.289 12.568 ( -3.602 3.506 2.847) 5.776 12.633 ( -6.725 -3.927 -1.595) 7.950 12.972 ( -1.940 -2.899 -3.149) 4.700 14.220 ( 4.220 2.319 0.738) 4.872 15.089 ( 4.696 5.971 -19.906) 21.306 15.966 ( 15.685 0.133 15.775) 22.246 17.330 ( -6.342 3.798 3.079) 8.008 18.437 ( 4.012 -9.498 2.149) 10.532 18.796 ( -11.144 -2.698 5.300) 12.632 21.767 ( -8.884 1.066 -10.031) 13.442 22.750 ( 3.569 1.742 -4.392) 5.922 23.114 ( 8.323 1.752 5.172) 9.954 ======================= Grid point 127 (31/80) ======================= q-point: (-0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -20.913 -2.378 9.423) 23.061 1.843 ( -22.764 -1.157 8.907) 24.472 2.629 ( 0.710 0.770 -2.918) 3.100 2.830 ( -3.196 -1.302 -0.068) 3.452 2.873 ( -2.220 -0.532 0.709) 2.390 2.947 ( 3.286 -0.410 4.073) 5.249 3.070 ( 4.131 -0.917 3.465) 5.469 3.142 ( 4.437 2.862 2.811) 5.982 3.224 ( -12.693 -4.152 7.717) 15.424 3.978 ( -10.275 13.378 -14.945) 22.537 4.327 ( -8.913 -6.003 2.572) 11.049 4.494 ( -17.203 -5.946 -0.735) 18.216 4.745 ( -9.446 1.831 5.882) 11.277 5.196 ( -16.177 -6.007 -8.395) 19.190 5.315 ( -7.690 -21.178 16.098) 27.691 5.421 ( -24.696 -14.258 -18.663) 34.080 5.721 ( -19.681 -1.421 -7.742) 21.197 6.017 ( -13.954 1.075 8.743) 16.502 6.255 ( -13.172 10.119 3.990) 17.082 6.830 ( 12.859 4.216 -7.822) 15.630 7.154 ( 1.488 6.068 -3.753) 7.289 7.485 ( 9.280 16.722 11.524) 22.328 7.756 ( -12.517 -4.479 4.710) 14.104 8.091 ( -18.280 0.654 10.998) 21.343 8.615 ( -0.867 -16.980 5.852) 17.981 8.693 ( -26.546 -14.223 -12.052) 32.439 9.402 ( 3.027 -1.403 -6.537) 7.339 9.604 ( 3.295 -4.747 6.144) 8.434 10.045 ( 0.814 -0.948 -0.555) 1.367 10.312 ( 7.935 15.696 -22.623) 28.655 10.732 ( 2.762 1.073 -12.012) 12.372 11.358 ( 8.178 -0.577 5.368) 9.799 11.391 ( 6.616 -0.838 4.703) 8.160 12.395 ( -10.503 -4.737 -6.190) 13.079 12.608 ( 0.017 3.033 9.944) 10.397 12.873 ( -5.683 -3.446 -5.838) 8.846 14.343 ( 5.563 4.466 -1.030) 7.208 15.243 ( 5.668 4.512 -22.218) 23.369 16.322 ( 22.359 4.890 20.372) 30.641 17.251 ( -5.846 2.384 3.711) 7.324 18.282 ( -10.087 -14.730 4.007) 18.297 18.617 ( -5.197 -0.468 0.863) 5.289 21.611 ( -9.858 1.778 -7.775) 12.681 22.864 ( 6.100 2.642 -6.772) 9.489 23.274 ( 7.936 1.479 6.814) 10.564 ======================= Grid point 132 (32/80) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 9.897 13.089 7.841) 18.187 2.203 ( 9.901 14.187 4.861) 17.970 2.631 ( 0.373 0.279 -0.067) 0.470 2.797 ( -2.168 0.224 -2.907) 3.633 2.864 ( -3.108 -5.539 0.244) 6.356 2.874 ( -1.978 -2.228 3.981) 4.972 3.008 ( -1.490 -2.417 1.872) 3.401 3.071 ( -1.267 -5.529 3.291) 6.558 3.390 ( 3.148 4.843 4.534) 7.343 4.356 ( 16.024 7.312 -4.491) 18.177 4.477 ( 10.493 8.484 -3.348) 13.903 4.719 ( -0.415 20.891 -2.904) 21.096 4.892 ( 4.705 1.394 -2.823) 5.661 5.134 ( -18.804 16.141 19.872) 31.766 5.495 ( 2.739 19.847 -8.230) 21.659 5.662 ( 1.597 17.053 -7.999) 18.904 5.950 ( 1.642 5.113 -9.306) 10.744 6.264 ( 14.422 8.558 1.592) 16.845 6.478 ( 6.627 -7.862 9.094) 13.727 6.880 ( 14.983 -2.471 -1.290) 15.240 7.235 ( 4.728 9.311 5.380) 11.747 7.626 ( 14.072 -0.309 4.503) 14.779 7.901 ( 2.662 4.240 4.690) 6.860 8.342 ( -7.856 15.663 9.682) 20.019 8.536 ( 11.447 -0.653 -6.244) 13.056 8.932 ( -6.764 21.852 -4.131) 23.245 9.388 ( 0.393 1.582 -2.133) 2.684 9.567 ( -0.487 13.732 0.728) 13.760 9.950 ( -6.500 -5.424 -5.265) 9.969 10.361 ( 12.373 -14.166 -19.175) 26.860 10.694 ( -0.623 -3.073 -7.091) 7.754 11.152 ( -9.595 -10.796 3.219) 14.798 11.231 ( -7.155 -6.650 3.613) 10.415 12.523 ( 0.206 10.901 -3.249) 11.377 12.674 ( 5.545 0.030 4.140) 6.920 12.923 ( 0.282 3.142 -4.364) 5.385 14.276 ( -0.731 -6.819 2.278) 7.227 15.177 ( -1.202 -5.270 -19.399) 20.138 15.982 ( -8.190 -18.767 13.645) 24.606 17.380 ( 3.171 7.172 7.809) 11.067 18.280 ( -1.993 1.532 1.730) 3.052 18.744 ( 2.901 10.689 1.805) 11.222 21.791 ( 5.072 7.430 -8.622) 12.461 22.793 ( -0.296 -5.214 -5.692) 7.725 23.130 ( -4.796 -7.966 6.459) 11.322 ======================= Grid point 133 (33/80) ======================= q-point: ( 0.30 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 8.844 8.135 5.253) 13.114 2.449 ( 5.652 7.907 3.055) 10.189 2.646 ( -0.580 1.734 2.672) 3.237 2.738 ( -2.743 -7.025 1.023) 7.610 2.783 ( -1.297 0.972 -3.741) 4.077 2.806 ( -1.947 -2.273 2.940) 4.196 2.926 ( -3.735 -3.203 2.098) 5.349 3.018 ( -2.557 0.380 2.301) 3.461 3.417 ( 1.827 -5.626 2.600) 6.461 4.561 ( 0.785 12.357 0.836) 12.410 4.852 ( -4.520 11.550 1.754) 12.527 4.890 ( 19.024 4.961 -2.402) 19.807 4.938 ( -0.817 4.491 2.951) 5.435 5.046 ( -2.748 10.720 4.615) 11.990 5.617 ( -4.443 10.598 -3.705) 12.074 5.859 ( 4.122 10.155 -1.113) 11.016 5.989 ( -0.653 2.772 -2.516) 3.800 6.423 ( 0.380 -10.475 8.234) 13.329 6.572 ( 9.832 4.146 -3.791) 11.324 7.122 ( 9.961 3.504 -3.737) 11.201 7.435 ( 0.337 17.188 1.827) 17.288 7.835 ( -0.538 7.222 2.181) 7.563 7.949 ( 6.219 -7.632 -3.093) 10.319 8.245 ( -3.008 1.346 6.660) 7.431 8.846 ( 1.370 6.055 1.050) 6.296 8.975 ( 9.005 7.984 8.599) 14.791 9.468 ( 4.099 12.508 -13.181) 18.628 9.716 ( -9.412 -5.356 -8.071) 13.506 9.872 ( 7.915 17.364 0.194) 19.084 10.454 ( 12.355 -11.121 -15.415) 22.670 10.623 ( -5.142 -2.940 1.672) 6.154 10.808 ( -14.151 -15.403 -0.237) 20.918 11.049 ( -3.322 -8.593 0.423) 9.223 12.610 ( -1.205 8.365 -0.980) 8.508 12.775 ( 4.542 1.130 0.034) 4.681 12.947 ( 0.724 -0.009 -3.097) 3.180 14.196 ( -1.415 -4.723 3.923) 6.300 15.110 ( -3.432 0.640 -16.407) 16.774 15.696 ( -3.444 -16.632 7.581) 18.600 17.497 ( -0.688 11.450 7.784) 13.863 18.247 ( 2.798 -9.082 2.971) 9.957 18.903 ( 3.463 8.230 3.329) 9.529 21.924 ( 1.452 7.568 -10.187) 12.773 22.760 ( 1.244 -2.900 -3.527) 4.732 22.963 ( -4.980 -7.288 4.728) 10.013 ======================= Grid point 134 (34/80) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( -1.869 1.875 0.980) 2.823 2.544 ( -1.046 0.317 5.876) 5.977 2.561 ( -1.598 0.999 1.592) 2.467 2.729 ( 3.213 0.402 0.780) 3.331 2.751 ( 1.134 -3.092 -0.422) 3.320 2.796 ( 0.679 -1.154 4.464) 4.661 2.870 ( -0.485 1.195 -0.816) 1.526 2.983 ( -4.065 5.201 0.615) 6.630 3.395 ( 4.267 -7.834 3.336) 9.523 4.624 ( -10.786 13.642 3.417) 17.724 4.765 ( -9.726 9.943 3.839) 14.429 4.987 ( -1.557 -0.512 -2.014) 2.597 5.089 ( 5.444 -1.803 4.829) 7.497 5.279 ( 13.334 5.769 5.896) 15.679 5.655 ( 4.443 -3.428 5.914) 8.153 5.921 ( -3.487 -2.226 3.171) 5.213 6.036 ( -0.094 15.223 -8.307) 17.342 6.293 ( -4.602 -7.550 3.336) 9.450 6.659 ( -4.065 2.096 -6.076) 7.605 7.146 ( -12.401 2.995 -11.642) 17.271 7.572 ( -5.530 17.975 -2.980) 19.041 7.781 ( -15.429 1.408 5.462) 16.428 7.910 ( 12.415 -7.470 -9.081) 17.100 8.399 ( 12.828 -3.341 5.785) 14.464 8.694 ( -14.476 4.986 20.556) 25.632 9.344 ( 12.126 1.134 1.301) 12.249 9.522 ( 0.740 -2.393 -7.373) 7.787 9.735 ( 7.708 13.656 -19.433) 24.971 10.039 ( -9.472 -1.132 -3.123) 10.038 10.358 ( -18.637 -3.373 5.277) 19.661 10.454 ( -1.070 0.801 -2.981) 3.267 10.678 ( 16.028 -8.898 -8.544) 20.226 10.993 ( 6.617 -8.290 0.218) 10.609 12.653 ( -1.991 6.112 0.329) 6.436 12.814 ( -1.663 -0.005 -2.337) 2.868 12.957 ( 1.840 -1.843 -1.950) 3.254 14.147 ( -0.034 -1.772 3.843) 4.232 15.081 ( -3.525 5.479 -14.910) 16.272 15.568 ( 6.254 -12.332 4.733) 14.615 17.562 ( -6.015 11.627 6.785) 14.745 18.219 ( 7.029 -12.136 4.285) 14.665 18.990 ( -0.364 2.561 4.744) 5.404 21.982 ( -2.858 5.843 -11.124) 12.887 22.748 ( -1.592 -1.857 -0.186) 2.453 22.873 ( 3.220 -3.272 1.335) 4.781 ======================= Grid point 136 (35/80) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -12.510 -1.862 4.413) 13.396 2.439 ( -10.403 -0.136 3.088) 10.852 2.636 ( 0.550 1.926 2.289) 3.042 2.743 ( 4.069 -0.933 0.323) 4.187 2.804 ( 1.641 -0.617 3.072) 3.537 2.826 ( 4.236 -1.073 -1.875) 4.756 2.924 ( 4.751 1.657 1.842) 5.358 2.996 ( -0.238 4.454 1.548) 4.721 3.409 ( 3.332 -3.551 2.889) 5.662 4.497 ( -17.598 15.581 0.379) 23.507 4.685 ( -10.179 -0.209 1.370) 10.273 4.897 ( -0.841 -2.171 -6.299) 6.716 5.066 ( -8.470 -5.530 2.857) 10.512 5.410 ( 0.059 -14.369 18.366) 23.319 5.693 ( 10.703 -5.146 13.750) 18.168 5.801 ( -13.459 3.847 -5.733) 15.127 6.132 ( -6.697 -4.302 -9.554) 12.436 6.253 ( 7.787 10.862 0.214) 13.367 6.473 ( -15.487 -0.034 -5.019) 16.281 6.918 ( -14.352 7.465 -12.735) 20.589 7.493 ( -17.844 3.943 -0.165) 18.275 7.625 ( -11.874 19.259 6.889) 23.651 8.004 ( 4.373 -10.100 -6.253) 12.658 8.485 ( 8.530 -16.047 5.776) 19.069 8.559 ( -10.828 12.842 11.030) 20.096 9.295 ( -1.349 -14.439 12.352) 19.050 9.540 ( -17.152 -8.284 -16.721) 25.346 9.781 ( 12.120 -0.721 -3.745) 12.706 9.944 ( -22.297 -3.189 3.988) 22.874 10.071 ( 5.560 17.876 -19.864) 27.296 10.596 ( 4.931 6.074 -6.383) 10.097 10.909 ( 17.716 -5.185 -1.061) 18.489 11.088 ( 10.592 -4.413 2.736) 11.796 12.667 ( -2.309 4.026 1.834) 4.990 12.718 ( -7.249 -2.273 -3.052) 8.187 12.962 ( 0.305 -1.904 -2.483) 3.144 14.171 ( 3.279 1.030 3.069) 4.607 15.099 ( 0.175 4.393 -16.430) 17.008 15.676 ( 14.990 -3.690 6.980) 16.942 17.511 ( -9.076 5.176 7.650) 12.949 18.254 ( 7.448 -7.462 3.211) 11.021 18.930 ( -7.059 -1.363 4.702) 8.590 21.930 ( -7.551 2.030 -10.342) 12.965 22.722 ( 0.917 0.768 -3.138) 3.359 22.973 ( 8.527 -0.262 3.659) 9.282 ======================= Grid point 144 (36/80) ======================= q-point: ( 0.30 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 4.683 7.840 2.875) 9.574 2.556 ( 1.874 2.484 1.220) 3.342 2.619 ( -1.074 -4.722 1.746) 5.148 2.673 ( -2.974 -0.593 2.793) 4.123 2.746 ( -0.469 -1.379 1.301) 1.953 2.778 ( -0.905 -1.678 3.864) 4.308 2.883 ( -0.458 -0.736 -1.556) 1.781 3.083 ( 3.319 5.193 1.321) 6.303 3.273 ( -4.276 -7.300 1.080) 8.529 4.798 ( 4.087 9.758 3.685) 11.203 4.912 ( 2.561 1.408 -1.293) 3.196 5.023 ( 6.372 2.243 5.593) 8.771 5.052 ( 9.544 2.930 4.692) 11.031 5.243 ( -18.090 10.955 16.830) 27.028 5.478 ( -0.952 -16.361 12.085) 20.363 6.005 ( 2.635 6.251 -8.682) 11.018 6.183 ( -2.208 5.891 -7.967) 10.152 6.233 ( 3.078 -6.001 -2.420) 7.165 6.698 ( 4.292 6.475 -6.721) 10.272 7.253 ( 12.400 10.428 -12.625) 20.540 7.630 ( -9.799 -6.480 -7.038) 13.695 7.768 ( 1.204 -0.907 -8.574) 8.705 8.012 ( 9.443 8.020 10.297) 16.110 8.243 ( -7.731 -2.595 7.891) 11.348 8.922 ( 13.026 3.498 15.611) 20.631 9.184 ( -5.430 12.134 8.564) 15.813 9.492 ( -7.733 -15.074 -1.997) 17.059 9.800 ( 3.661 15.745 -20.664) 26.236 10.145 ( 4.965 2.692 -9.468) 11.025 10.311 ( 12.294 1.772 -5.962) 13.778 10.512 ( -13.737 -11.084 -3.349) 17.966 10.597 ( 0.903 0.894 0.302) 1.307 10.841 ( -7.259 -10.854 1.825) 13.184 12.715 ( 0.343 1.674 -1.534) 2.297 12.828 ( 3.199 4.126 -1.301) 5.381 12.923 ( -1.682 -2.274 -1.960) 3.441 14.135 ( -0.489 -1.362 3.961) 4.217 15.175 ( 3.124 5.450 -10.864) 12.550 15.406 ( -6.196 -11.329 -1.686) 13.022 17.732 ( 6.083 11.081 8.605) 15.292 18.038 ( -6.024 -10.639 6.044) 13.638 19.011 ( 1.215 2.612 4.433) 5.287 22.045 ( 1.867 3.567 -10.071) 10.846 22.739 ( 1.729 1.208 -1.725) 2.725 22.831 ( -3.736 -5.392 1.203) 6.669 ======================= Grid point 218 (37/80) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 0.000 27.388) 27.388 1.333 ( 0.000 -0.000 27.388) 27.388 2.384 ( 0.000 -0.000 40.532) 40.532 2.614 ( -0.000 0.000 -11.735) 11.735 2.614 ( 0.000 -0.000 -11.735) 11.735 3.028 ( 0.000 0.000 14.104) 14.104 3.299 ( 0.000 -0.000 8.625) 8.625 3.377 ( 0.000 0.000 3.033) 3.033 3.377 ( 0.000 -0.000 3.033) 3.033 3.507 ( 0.000 0.000 -21.158) 21.158 3.625 ( 0.000 0.000 -29.396) 29.396 3.625 ( 0.000 -0.000 -29.396) 29.396 4.128 ( 0.000 0.000 5.998) 5.998 4.128 ( 0.000 -0.000 5.998) 5.998 4.774 ( 0.000 -0.000 -1.569) 1.569 5.105 ( 0.000 0.000 1.435) 1.435 5.105 ( 0.000 -0.000 1.435) 1.435 5.679 ( -0.000 -0.000 21.428) 21.428 6.025 ( 0.000 0.000 0.077) 0.077 6.025 ( 0.000 -0.000 0.077) 0.077 6.860 ( 0.000 0.000 -6.947) 6.947 7.060 ( 0.000 0.000 -32.993) 32.993 7.857 ( 0.000 0.000 24.786) 24.786 7.857 ( 0.000 -0.000 24.786) 24.786 8.490 ( 0.000 0.000 1.174) 1.174 8.490 ( 0.000 -0.000 1.174) 1.174 9.801 ( 0.000 0.000 4.724) 4.724 9.801 ( 0.000 -0.000 4.724) 4.724 10.024 ( 0.000 0.000 9.012) 9.012 10.411 ( 0.000 0.000 -18.236) 18.236 10.411 ( 0.000 -0.000 -18.236) 18.236 11.664 ( 0.000 0.000 4.269) 4.269 11.664 ( 0.000 -0.000 4.269) 4.269 11.860 ( 0.000 -0.000 -7.870) 7.870 12.173 ( 0.000 0.000 -1.470) 1.470 13.383 ( 0.000 -0.000 6.940) 6.940 14.486 ( 0.000 0.000 -4.158) 4.158 14.486 ( 0.000 -0.000 -4.158) 4.158 17.095 ( 0.000 0.000 -0.793) 0.793 17.095 ( 0.000 -0.000 -0.793) 0.793 18.597 ( 0.000 0.000 2.558) 2.558 18.597 ( 0.000 -0.000 2.558) 2.558 20.977 ( 0.000 0.000 3.757) 3.757 22.920 ( 0.000 0.000 -7.769) 7.769 23.626 ( 0.000 -0.000 3.353) 3.353 ======================= Grid point 219 (38/80) ======================= q-point: ( 0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 15.217 8.786 21.620) 27.860 1.525 ( 12.574 7.259 23.073) 27.261 2.507 ( 9.409 5.432 22.806) 25.262 2.571 ( -1.253 -0.723 -11.116) 11.210 2.684 ( 4.577 2.642 -0.152) 5.287 3.049 ( 2.422 1.398 12.839) 13.140 3.241 ( -3.760 -2.171 8.682) 9.707 3.327 ( -3.419 -1.974 3.829) 5.500 3.370 ( -1.634 -0.943 2.465) 3.105 3.586 ( 10.335 5.967 -19.235) 22.636 3.778 ( 15.102 8.719 -25.543) 30.929 3.900 ( 16.166 9.334 -28.256) 33.865 4.143 ( 2.227 1.286 6.227) 6.737 4.196 ( 2.003 1.157 8.682) 8.985 4.884 ( 3.782 2.183 -3.874) 5.837 5.061 ( -1.568 -0.905 2.467) 3.060 5.338 ( 17.600 10.161 3.390) 20.603 5.806 ( 10.858 6.269 19.467) 23.154 6.152 ( 7.453 4.303 1.053) 8.670 6.373 ( 25.141 14.515 -15.957) 33.127 6.978 ( 9.994 5.770 -7.736) 13.893 7.099 ( 7.627 4.403 -24.385) 25.926 7.689 ( -5.115 -2.953 16.752) 17.763 7.961 ( 0.018 0.010 26.615) 26.615 8.460 ( 3.826 2.209 -2.441) 5.048 8.519 ( -4.091 -2.362 8.785) 9.975 9.649 ( -12.601 -7.275 4.801) 15.322 9.725 ( -4.697 -2.712 6.976) 8.836 10.049 ( 0.323 0.186 4.058) 4.076 10.378 ( -0.964 -0.557 -18.888) 18.921 10.383 ( -1.618 -0.934 -19.814) 19.902 11.629 ( -3.103 -1.791 4.294) 5.592 11.636 ( -2.591 -1.496 4.177) 5.138 11.923 ( 5.178 2.990 -6.719) 8.994 12.333 ( 11.169 6.448 -3.718) 13.422 13.128 ( -14.821 -8.557 8.919) 19.298 14.516 ( 0.466 0.269 -4.036) 4.072 14.742 ( 15.442 8.915 -9.864) 20.377 17.107 ( 0.763 0.440 -0.583) 1.056 17.240 ( 12.960 7.483 0.431) 14.971 18.184 ( -30.554 -17.640 10.215) 36.730 18.563 ( -1.431 -0.826 2.410) 2.922 21.197 ( 13.932 8.044 -2.287) 16.250 22.894 ( -2.048 -1.182 -7.270) 7.645 23.597 ( -2.506 -1.447 3.988) 4.927 ======================= Grid point 220 (39/80) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 14.563 8.408 16.007) 23.216 1.891 ( 16.356 9.443 14.479) 23.797 2.558 ( 0.135 0.078 -9.412) 9.413 2.620 ( 0.826 0.477 -5.213) 5.299 2.930 ( 11.630 6.715 9.243) 16.303 3.077 ( -3.349 -1.933 7.856) 8.756 3.202 ( -1.401 -0.809 10.454) 10.578 3.266 ( 5.629 3.250 12.333) 13.941 3.301 ( -4.404 -2.543 1.540) 5.313 3.952 ( 19.408 11.205 -14.232) 26.547 4.175 ( 9.100 5.254 -1.802) 10.661 4.206 ( 3.503 2.022 4.541) 6.081 4.291 ( 15.355 8.865 -10.240) 20.475 4.307 ( 18.310 10.571 -22.946) 31.202 4.863 ( -3.756 -2.168 -8.585) 9.618 5.034 ( -0.947 -0.547 5.991) 6.090 5.829 ( 22.815 13.172 7.072) 27.277 6.107 ( 12.701 7.333 16.654) 22.191 6.363 ( 11.399 6.581 -1.080) 13.206 6.717 ( 5.672 3.275 -12.964) 14.524 7.290 ( 15.903 9.182 -10.702) 21.254 7.571 ( 17.114 9.881 7.051) 20.982 7.689 ( 15.973 9.222 -11.924) 21.962 7.892 ( -4.343 -2.508 20.515) 21.119 8.352 ( -7.717 -4.455 8.210) 12.116 8.657 ( 12.478 7.204 3.282) 14.778 9.327 ( -14.071 -8.124 5.361) 17.109 9.590 ( -6.868 -3.965 9.166) 12.120 9.988 ( -6.441 -3.719 -4.396) 8.640 10.370 ( 0.649 0.375 -21.092) 21.105 10.377 ( 1.093 0.631 -19.533) 19.574 11.523 ( -6.157 -3.555 4.400) 8.361 11.537 ( -6.230 -3.597 4.149) 8.305 12.081 ( 8.091 4.671 -4.445) 10.346 12.585 ( 9.728 5.617 -4.823) 12.225 12.874 ( -6.665 -3.848 6.855) 10.307 14.505 ( -1.417 -0.818 -2.547) 3.027 14.952 ( 1.962 1.133 -12.515) 12.719 17.126 ( 0.922 0.532 -0.256) 1.095 17.399 ( -25.770 -14.878 22.055) 37.039 17.737 ( 19.768 11.413 -5.301) 23.433 18.536 ( -0.824 -0.476 1.413) 1.704 21.450 ( 7.192 4.152 -6.231) 10.382 22.835 ( -2.804 -1.619 -6.306) 7.089 23.510 ( -5.037 -2.908 4.999) 7.669 ======================= Grid point 221 (40/80) ======================= q-point: ( 0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 12.706 7.336 9.906) 17.703 2.230 ( 12.683 7.322 9.178) 17.283 2.577 ( 1.469 0.848 -7.166) 7.364 2.629 ( 0.737 0.426 -1.766) 1.960 2.950 ( -5.338 -3.082 3.615) 7.145 3.041 ( -1.446 -0.835 2.174) 2.742 3.092 ( -5.608 -3.238 5.726) 8.644 3.171 ( -6.753 -3.899 0.538) 7.816 3.582 ( 13.558 7.828 16.181) 22.515 4.212 ( 3.090 1.784 1.155) 3.750 4.290 ( 6.519 3.764 -0.066) 7.527 4.507 ( 21.400 12.355 -10.813) 26.973 4.707 ( 15.839 9.145 -12.623) 22.222 4.739 ( 14.600 8.429 -10.946) 20.100 4.840 ( 6.832 3.945 -7.056) 10.584 4.996 ( -2.604 -1.503 10.073) 10.512 6.310 ( 17.698 10.218 9.950) 22.729 6.317 ( 6.052 3.494 11.042) 13.068 6.661 ( 12.169 7.026 -5.969) 15.267 6.805 ( 2.537 1.464 -3.311) 4.421 7.578 ( 3.820 2.206 -5.771) 7.264 7.678 ( 2.740 1.582 2.226) 3.868 7.870 ( 6.728 3.884 12.332) 14.575 8.121 ( 3.827 2.210 -3.491) 5.632 8.478 ( 23.348 13.480 0.291) 26.962 9.010 ( 17.201 9.931 6.419) 20.874 9.037 ( -9.679 -5.588 5.851) 12.615 9.428 ( -6.168 -3.561 9.914) 12.207 9.756 ( -12.923 -7.461 -13.297) 19.987 10.404 ( 1.813 1.047 -18.902) 19.018 10.440 ( 4.617 2.666 -18.963) 19.698 11.338 ( -11.218 -6.477 4.138) 13.599 11.345 ( -9.094 -5.250 4.231) 11.321 12.274 ( 8.237 4.755 -2.014) 9.722 12.767 ( 6.100 3.522 -4.310) 8.258 12.800 ( -0.632 -0.365 2.977) 3.065 14.451 ( -3.224 -1.861 0.190) 3.727 14.879 ( -6.639 -3.833 -12.475) 14.642 16.799 ( -22.767 -13.145 16.218) 30.890 17.153 ( 1.474 0.851 -0.789) 1.876 18.317 ( 25.677 14.825 2.757) 29.777 18.523 ( -0.423 -0.244 0.469) 0.677 21.540 ( 1.282 0.740 -8.867) 8.990 22.781 ( -1.569 -0.906 -5.079) 5.392 23.363 ( -7.718 -4.456 5.344) 10.391 ======================= Grid point 222 (41/80) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 8.800 5.081 5.748) 11.674 2.458 ( 7.114 4.108 5.026) 9.630 2.621 ( 2.428 1.402 -5.313) 6.007 2.672 ( 2.853 1.647 3.264) 4.638 2.853 ( -2.804 -1.619 0.970) 3.380 2.918 ( -7.163 -4.136 1.435) 8.395 2.981 ( -4.549 -2.626 5.479) 7.590 3.002 ( -7.446 -4.299 -0.131) 8.599 3.771 ( 3.346 1.932 13.881) 14.409 4.276 ( 2.890 1.668 -0.394) 3.360 4.512 ( 11.980 6.917 -11.202) 17.800 4.768 ( -4.695 -2.710 8.878) 10.402 4.960 ( 9.861 5.693 -0.930) 11.424 5.008 ( 7.425 4.287 -7.655) 11.493 5.116 ( 20.553 11.866 -1.512) 23.781 5.156 ( 14.294 8.253 0.630) 16.518 6.419 ( 2.977 1.719 5.134) 6.178 6.607 ( 7.554 4.361 11.157) 14.162 6.788 ( -5.033 -2.906 -5.068) 7.710 6.821 ( 0.367 0.212 -14.287) 14.293 7.500 ( -6.885 -3.975 14.567) 16.595 7.683 ( -3.305 -1.908 2.201) 4.406 8.133 ( 11.582 6.687 -3.444) 13.811 8.279 ( 11.316 6.533 -17.161) 21.569 8.724 ( -1.640 -0.947 23.756) 23.831 9.120 ( 10.682 6.167 -8.503) 14.982 9.215 ( -1.892 -1.092 15.608) 15.761 9.481 ( -5.400 -3.118 -15.771) 16.958 9.524 ( 16.445 9.495 -1.310) 19.035 10.412 ( -2.904 -1.677 -14.548) 14.929 10.600 ( 9.373 5.411 -15.259) 18.707 11.014 ( -16.961 -9.793 4.068) 20.003 11.135 ( -7.559 -4.364 2.185) 8.998 12.442 ( 6.073 3.506 0.099) 7.013 12.796 ( -0.483 -0.279 -0.841) 1.009 12.881 ( 3.919 2.263 -3.202) 5.544 14.365 ( -4.003 -2.311 3.163) 5.601 14.715 ( -6.363 -3.674 -12.258) 14.291 16.380 ( -13.449 -7.765 13.220) 20.395 17.196 ( 2.191 1.265 -2.190) 3.346 18.514 ( -0.289 -0.167 0.160) 0.370 18.830 ( 17.619 10.172 7.103) 21.549 21.541 ( -0.581 -0.336 -12.032) 12.050 22.777 ( 1.350 0.779 -2.922) 3.312 23.165 ( -8.917 -5.148 4.603) 11.279 ======================= Grid point 223 (42/80) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( -3.643 -2.103 2.558) 4.924 2.579 ( 2.859 1.651 3.531) 4.834 2.694 ( -3.203 -1.850 7.659) 8.505 2.718 ( 5.677 3.278 -2.806) 7.130 2.768 ( -2.499 -1.443 -1.083) 3.082 2.848 ( 0.972 0.561 0.041) 1.123 2.874 ( -2.131 -1.230 -0.422) 2.496 2.917 ( 0.620 0.358 5.677) 5.722 3.775 ( -2.401 -1.386 13.202) 13.489 4.312 ( -2.383 -1.376 3.652) 4.573 4.582 ( -6.714 -3.876 5.848) 9.711 4.798 ( 11.372 6.566 -16.209) 20.861 5.079 ( -0.300 -0.173 -0.388) 0.520 5.121 ( 1.824 1.053 -3.402) 4.001 5.555 ( 20.330 11.738 9.313) 25.255 5.596 ( 19.623 11.330 -0.952) 22.679 6.430 ( -4.184 -2.416 -6.761) 8.310 6.507 ( -16.325 -9.425 -4.470) 19.374 6.686 ( -9.431 -5.445 -8.584) 13.867 6.694 ( -3.193 -1.843 2.742) 4.594 7.305 ( -10.196 -5.887 17.684) 21.245 7.511 ( -10.022 -5.786 10.793) 15.824 8.305 ( 2.361 1.363 -2.833) 3.932 8.602 ( 15.864 9.159 -26.018) 31.820 8.736 ( 0.695 0.401 22.458) 22.472 9.044 ( -5.770 -3.331 -18.280) 19.457 9.215 ( 3.460 1.998 13.618) 14.192 9.691 ( 13.287 7.671 -4.427) 15.969 9.876 ( 11.769 6.795 -6.722) 15.161 10.175 ( -18.269 -10.548 -7.099) 22.258 10.559 ( -20.407 -11.782 1.166) 23.593 10.875 ( 12.790 7.384 -6.762) 16.243 11.085 ( 3.537 2.042 -2.207) 4.642 12.547 ( 2.916 1.683 1.080) 3.535 12.755 ( -3.035 -1.752 -2.645) 4.391 12.947 ( 1.567 0.904 -3.100) 3.589 14.282 ( -2.848 -1.644 4.786) 5.807 14.628 ( -0.772 -0.446 -11.525) 11.560 16.190 ( -2.837 -1.638 12.239) 12.670 17.243 ( 1.612 0.931 -3.098) 3.614 18.513 ( 0.345 0.199 0.130) 0.419 19.087 ( 4.176 2.411 8.415) 9.699 21.530 ( -0.330 -0.191 -14.043) 14.048 22.800 ( -1.870 -1.080 0.150) 2.165 23.021 ( -0.542 -0.313 2.829) 2.897 ======================= Grid point 225 (43/80) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( -11.454 -6.613 3.938) 13.799 2.461 ( -9.846 -5.684 8.274) 14.061 2.660 ( -2.891 -1.669 2.048) 3.916 2.781 ( 4.715 2.722 1.434) 5.630 2.786 ( 0.504 0.291 -4.422) 4.460 2.932 ( 5.748 3.319 -0.574) 6.662 2.946 ( 6.669 3.850 0.937) 7.757 2.985 ( 3.962 2.288 6.668) 8.087 3.682 ( -5.311 -3.066 10.912) 12.517 4.085 ( -14.308 -8.261 8.393) 18.531 4.558 ( 1.440 0.831 -2.839) 3.290 4.859 ( -7.904 -4.563 1.228) 9.209 5.090 ( 1.959 1.131 -14.616) 14.790 5.105 ( -2.559 -1.478 -2.591) 3.931 5.934 ( -3.582 -2.068 -12.496) 13.163 5.968 ( 8.745 5.049 1.604) 10.225 6.049 ( -10.228 -5.905 8.972) 14.832 6.100 ( -19.248 -11.113 -22.902) 31.914 6.537 ( -7.812 -4.510 -2.047) 9.249 6.564 ( -2.682 -1.548 13.053) 13.416 7.039 ( -11.478 -6.627 11.478) 17.533 7.365 ( 0.405 0.234 22.136) 22.141 8.244 ( -7.042 -4.066 0.559) 8.150 8.611 ( -8.381 -4.839 11.858) 15.306 8.994 ( 16.350 9.440 -26.585) 32.606 9.096 ( 7.727 4.461 -11.730) 14.738 9.335 ( 4.439 2.563 12.378) 13.398 9.602 ( -29.263 -16.895 -5.965) 34.312 9.881 ( -14.808 -8.549 1.049) 17.131 9.935 ( 6.974 4.026 -3.716) 8.868 10.273 ( 1.571 0.907 -13.654) 13.774 11.171 ( 12.047 6.956 -1.021) 13.949 11.238 ( 8.337 4.813 -1.112) 9.691 12.538 ( -5.021 -2.899 -4.195) 7.156 12.701 ( -0.016 -0.009 2.974) 2.974 12.941 ( -2.354 -1.359 -4.150) 4.961 14.246 ( -0.193 -0.112 4.187) 4.193 14.683 ( 5.228 3.018 -10.612) 12.209 16.254 ( 8.303 4.794 13.439) 16.508 17.257 ( -0.552 -0.319 -2.546) 2.624 18.535 ( 1.512 0.873 -0.103) 1.749 19.022 ( -9.522 -5.497 6.224) 12.634 21.513 ( -1.567 -0.905 -12.659) 12.788 22.712 ( -2.994 -1.728 -0.479) 3.490 23.138 ( 8.041 4.642 3.590) 9.955 ======================= Grid point 226 (44/80) ======================= q-point: (-0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -13.912 -8.032 8.275) 18.070 2.206 ( -11.996 -6.926 13.510) 19.350 2.579 ( -3.358 -1.939 -2.537) 4.634 2.779 ( -1.045 -0.603 -6.620) 6.729 2.893 ( 3.041 1.756 3.978) 5.306 3.071 ( 4.316 2.492 5.559) 7.465 3.079 ( 5.677 3.278 1.793) 6.796 3.104 ( 6.576 3.797 1.996) 7.851 3.535 ( -7.870 -4.544 10.281) 13.721 3.753 ( -13.489 -7.788 0.812) 15.597 4.539 ( -3.955 -2.283 2.077) 5.017 4.590 ( -13.834 -7.987 3.146) 16.281 4.989 ( -9.823 -5.671 -2.721) 11.664 5.001 ( -8.935 -5.158 -9.697) 14.159 5.327 ( -30.903 -17.842 -17.926) 39.933 5.513 ( -22.052 -12.732 -20.462) 32.666 6.027 ( -8.102 -4.678 1.518) 9.477 6.131 ( -0.446 -0.257 3.809) 3.843 6.408 ( -12.074 -6.971 24.287) 28.005 6.488 ( 4.532 2.617 -7.679) 9.293 6.930 ( 3.841 2.218 0.028) 4.435 7.562 ( 13.506 7.798 19.435) 24.918 7.994 ( -14.379 -8.302 2.959) 16.865 8.446 ( -4.913 -2.836 14.488) 15.559 8.799 ( -36.741 -21.212 -5.882) 42.831 9.213 ( -15.027 -8.676 15.275) 23.117 9.224 ( 4.428 2.557 -9.552) 10.835 9.448 ( 18.278 10.553 -29.626) 36.375 9.685 ( 1.624 0.938 -1.035) 2.142 10.048 ( 3.072 1.773 -1.609) 3.895 10.371 ( 4.088 2.360 -17.759) 18.375 11.408 ( 8.361 4.827 2.380) 9.943 11.424 ( 7.276 4.201 1.488) 8.533 12.351 ( -9.994 -5.770 -6.930) 13.461 12.745 ( 3.281 1.895 6.910) 7.881 12.835 ( -6.650 -3.839 -5.538) 9.468 14.272 ( 2.348 1.356 1.867) 3.292 14.837 ( 7.111 4.106 -10.149) 13.054 16.560 ( 17.764 10.256 16.027) 26.032 17.220 ( -2.460 -1.420 -1.275) 3.113 18.577 ( 1.936 1.118 -0.145) 2.241 18.674 ( -19.713 -11.381 0.876) 22.779 21.450 ( -3.761 -2.171 -7.752) 8.885 22.710 ( 2.656 1.534 -3.416) 4.591 23.330 ( 8.027 4.634 4.880) 10.475 ======================= Grid point 227 (45/80) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -13.750 -7.938 15.091) 21.905 1.916 ( -13.220 -7.633 19.268) 24.582 2.524 ( -1.325 -0.765 -6.597) 6.772 2.739 ( -2.334 -1.348 -9.012) 9.406 2.849 ( -7.731 -4.464 9.385) 12.953 3.137 ( 0.997 0.576 8.335) 8.414 3.222 ( 4.812 2.778 2.655) 6.159 3.240 ( 5.059 2.921 3.071) 6.600 3.311 ( -8.422 -4.862 13.799) 16.881 3.502 ( -7.565 -4.367 -9.439) 12.860 4.296 ( -9.945 -5.742 2.506) 11.754 4.384 ( -9.321 -5.381 3.468) 11.308 4.544 ( -26.385 -15.233 -20.538) 36.743 4.565 ( -30.231 -17.454 -23.999) 42.361 4.844 ( -4.500 -2.598 10.364) 11.594 5.252 ( -3.898 -2.251 -8.208) 9.362 5.708 ( -17.704 -10.221 1.574) 20.503 5.988 ( -10.631 -6.138 11.146) 16.580 6.150 ( -7.946 -4.587 15.308) 17.847 6.684 ( 9.730 5.618 -19.833) 22.795 7.067 ( 3.361 1.940 -3.507) 5.231 7.644 ( -23.417 -13.520 -12.842) 29.934 7.660 ( -10.617 -6.130 10.043) 15.848 8.015 ( -15.008 -8.665 8.445) 19.278 8.417 ( 1.238 0.715 17.817) 17.874 8.883 ( -12.070 -6.968 12.047) 18.422 9.348 ( 7.549 4.358 -3.213) 9.290 9.764 ( 3.311 1.911 1.150) 3.992 9.864 ( 17.431 10.064 -25.396) 32.406 10.087 ( 0.398 0.230 1.937) 1.991 10.434 ( 1.380 0.797 -18.226) 18.296 11.558 ( 4.856 2.804 3.897) 6.829 11.562 ( 4.667 2.694 3.238) 6.287 12.115 ( -9.799 -5.657 -7.397) 13.518 12.619 ( -11.156 -6.441 -5.040) 13.833 12.882 ( 8.283 4.782 7.813) 12.350 14.343 ( 3.530 2.038 -0.904) 4.175 14.944 ( 0.402 0.232 -10.584) 10.594 17.018 ( 19.210 11.091 16.059) 27.385 17.158 ( -2.635 -1.522 -0.532) 3.089 18.208 ( -16.551 -9.556 -2.388) 19.260 18.613 ( 1.028 0.594 0.556) 1.311 21.342 ( -5.867 -3.387 -3.326) 7.547 22.802 ( 4.504 2.600 -5.806) 7.794 23.492 ( 5.807 3.353 4.964) 8.342 ======================= Grid point 228 (46/80) ======================= q-point: (-0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -8.824 -5.094 23.322) 25.451 1.588 ( -15.089 -8.711 23.224) 29.033 2.485 ( -5.019 -2.898 11.131) 12.549 2.612 ( -5.909 -3.412 9.255) 11.499 2.677 ( -2.910 -1.680 -10.964) 11.467 3.057 ( -3.566 -2.059 13.238) 13.864 3.252 ( 2.546 1.470 9.107) 9.570 3.330 ( 2.792 1.612 3.058) 4.444 3.353 ( 3.285 1.896 2.605) 4.602 3.431 ( 1.456 0.841 -18.456) 18.532 3.919 ( -22.217 -12.827 -25.986) 36.516 3.923 ( -21.724 -12.542 -28.212) 37.751 4.168 ( -3.669 -2.118 6.380) 7.659 4.225 ( -6.773 -3.910 5.849) 9.766 4.821 ( -0.060 -0.035 6.296) 6.297 5.174 ( -3.516 -2.030 -0.913) 4.162 5.288 ( -16.804 -9.702 -0.692) 19.416 5.771 ( -7.113 -4.107 18.772) 20.491 6.023 ( -3.033 -1.751 3.423) 4.897 6.554 ( -33.407 -19.288 -18.915) 42.963 6.968 ( -8.187 -4.727 -7.500) 12.067 7.041 ( -2.059 -1.189 -24.896) 25.009 7.657 ( 7.633 4.407 19.366) 21.277 7.963 ( -0.468 -0.270 23.692) 23.698 8.418 ( -0.392 -0.227 1.256) 1.335 8.652 ( -8.414 -4.858 7.845) 12.487 9.596 ( 12.534 7.236 5.933) 15.642 9.813 ( 0.864 0.499 2.782) 2.956 10.064 ( -1.916 -1.106 5.606) 6.026 10.231 ( 13.141 7.587 -20.137) 25.214 10.440 ( -0.727 -0.419 -18.103) 18.122 11.638 ( 2.229 1.287 4.312) 5.022 11.640 ( 2.110 1.218 4.028) 4.708 11.929 ( -5.880 -3.395 -7.638) 10.220 12.339 ( -11.919 -6.882 -3.766) 14.269 13.144 ( 13.989 8.077 8.832) 18.410 14.423 ( 3.258 1.881 -3.065) 4.853 14.784 ( -14.408 -8.318 -9.500) 19.158 17.110 ( -1.384 -0.799 -0.575) 1.698 17.191 ( -4.745 -2.739 2.399) 5.981 18.230 ( 19.136 11.048 6.942) 23.161 18.620 ( -0.433 -0.250 1.724) 1.795 21.157 ( -10.361 -5.982 -0.642) 11.981 22.889 ( 2.693 1.555 -7.235) 7.874 23.593 ( 2.928 1.690 4.035) 5.264 ======================= Grid point 230 (47/80) ======================= q-point: ( 0.10 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 13.986 11.678 16.750) 24.750 1.823 ( 7.310 15.172 19.150) 25.501 2.529 ( 1.539 -0.160 -7.629) 7.785 2.672 ( -2.316 4.715 -6.787) 8.583 2.824 ( 8.887 10.717 12.660) 18.818 3.108 ( -1.158 1.846 10.260) 10.489 3.217 ( -0.697 2.016 11.720) 11.913 3.257 ( -1.891 -3.375 4.432) 5.883 3.315 ( -0.643 -3.933 2.901) 4.929 3.618 ( 19.116 3.747 -13.456) 23.676 4.191 ( 0.931 10.813 -1.319) 10.933 4.263 ( 5.328 20.498 -13.201) 24.957 4.291 ( 4.180 24.682 -15.000) 29.184 4.315 ( 2.053 18.165 -6.253) 19.321 4.825 ( 1.912 -2.358 -1.044) 3.210 5.265 ( -11.972 14.648 4.578) 19.464 5.483 ( 19.992 4.222 0.736) 20.446 6.025 ( 8.852 14.182 17.344) 24.089 6.207 ( 16.283 6.047 3.713) 17.762 6.761 ( -0.475 5.623 -19.976) 20.758 7.072 ( 6.908 4.200 -6.656) 10.473 7.449 ( 18.315 31.928 -18.060) 41.000 7.611 ( 1.096 -0.620 11.761) 11.828 7.964 ( 0.187 3.451 17.110) 17.455 8.486 ( 5.196 1.108 11.917) 13.048 8.607 ( -12.826 7.102 8.280) 16.837 9.390 ( -7.217 -12.799 2.280) 14.869 9.712 ( -7.057 -1.533 2.756) 7.730 10.053 ( -3.613 -0.520 0.797) 3.736 10.169 ( 8.818 -13.744 -20.830) 26.467 10.433 ( -0.910 0.799 -18.790) 18.829 11.569 ( -3.863 -4.262 4.141) 7.088 11.580 ( -3.296 -4.227 3.816) 6.579 12.050 ( 4.151 9.311 -6.282) 11.975 12.532 ( 5.418 11.564 -4.884) 13.673 12.928 ( -6.168 -9.362 8.119) 13.843 14.438 ( 4.250 -5.344 -2.524) 7.280 14.937 ( 2.627 5.063 -11.401) 12.748 17.031 ( -4.374 -11.882 2.634) 12.933 17.373 ( 13.317 -0.887 10.865) 17.210 17.940 ( -16.220 7.856 0.659) 18.034 18.579 ( -3.160 1.119 1.258) 3.580 21.355 ( 8.529 6.454 -4.182) 11.484 22.840 ( -1.242 -4.177 -6.456) 7.789 23.532 ( -2.224 -5.061 4.772) 7.303 ======================= Grid point 231 (48/80) ======================= q-point: ( 0.20 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 13.368 9.820 11.376) 20.113 2.117 ( 10.547 11.656 12.296) 19.958 2.560 ( 1.721 1.347 -6.148) 6.525 2.661 ( -2.478 2.433 -5.377) 6.401 3.010 ( -5.487 -3.776 4.605) 8.098 3.019 ( 4.221 0.888 4.566) 6.281 3.127 ( -4.123 -5.383 3.575) 7.665 3.232 ( -3.647 -4.113 2.317) 5.965 3.431 ( 9.887 8.572 15.162) 20.028 4.088 ( 25.471 7.830 -7.045) 27.563 4.282 ( 1.662 8.355 1.737) 8.694 4.359 ( -1.516 12.686 6.013) 14.120 4.669 ( 7.698 22.944 -18.805) 30.648 4.717 ( 6.915 19.864 -15.271) 25.992 4.853 ( 1.594 10.005 -11.420) 15.266 5.180 ( -11.622 12.859 9.201) 19.623 5.931 ( 25.269 1.197 5.834) 25.961 6.253 ( 9.350 4.858 10.169) 14.644 6.632 ( 14.680 15.688 4.172) 21.887 6.808 ( -0.251 5.698 -5.447) 7.886 7.269 ( 17.430 -9.284 -2.625) 19.922 7.633 ( -2.188 3.922 1.045) 4.611 7.869 ( 8.676 6.852 -4.504) 11.937 8.287 ( 13.223 31.989 3.811) 34.824 8.351 ( -13.174 3.915 9.177) 16.526 8.692 ( 13.374 -6.168 13.456) 19.950 9.181 ( -4.568 -0.265 -2.708) 5.317 9.573 ( -8.826 0.591 6.594) 11.033 9.899 ( -10.588 -5.254 -8.655) 14.650 10.216 ( 9.811 -10.334 -19.740) 24.346 10.449 ( 1.469 1.887 -17.911) 18.070 11.420 ( -7.206 -7.449 4.107) 11.148 11.435 ( -7.301 -6.192 3.476) 10.185 12.234 ( 5.341 9.984 -3.925) 11.984 12.715 ( 4.911 6.573 -4.749) 9.480 12.802 ( -1.424 -3.121 5.026) 6.085 14.430 ( 1.133 -5.531 -0.812) 5.704 14.940 ( -3.162 -2.592 -11.809) 12.497 16.707 ( -7.134 -29.411 7.240) 31.118 17.430 ( -7.550 8.286 12.276) 16.624 18.097 ( 12.507 19.277 -1.323) 23.017 18.565 ( -0.946 4.247 0.005) 4.351 21.515 ( 4.307 2.942 -7.485) 9.123 22.775 ( -0.985 -4.189 -5.549) 7.022 23.413 ( -4.726 -6.823 5.242) 9.817 ======================= Grid point 232 (49/80) ======================= q-point: ( 0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 10.054 6.656 7.490) 14.195 2.385 ( 8.182 7.753 6.364) 12.944 2.615 ( 1.577 3.267 -5.174) 6.319 2.658 ( 0.428 2.112 0.094) 2.157 2.877 ( -3.820 -4.754 1.507) 6.283 2.983 ( -5.262 -6.232 3.902) 9.042 3.019 ( -4.018 -1.024 3.181) 5.226 3.107 ( -6.465 -2.903 1.996) 7.363 3.622 ( 9.004 -4.139 8.984) 13.376 4.357 ( -0.967 9.933 2.974) 10.414 4.477 ( 3.765 16.706 -3.808) 17.544 4.702 ( 23.553 9.979 -2.487) 25.700 4.849 ( 8.839 3.652 -3.230) 10.094 4.996 ( -1.927 18.238 -1.422) 18.395 5.069 ( -3.373 13.708 -1.810) 14.233 5.191 ( 2.113 20.443 -5.715) 21.332 6.297 ( 14.789 0.317 11.081) 18.482 6.475 ( 12.079 0.102 -1.498) 12.172 6.812 ( -1.813 0.239 5.234) 5.544 6.930 ( -1.450 15.802 -3.418) 16.233 7.381 ( 7.649 -16.850 3.717) 18.874 7.675 ( 3.777 5.088 -7.385) 9.731 8.081 ( 6.483 6.338 -2.174) 9.324 8.234 ( -3.536 6.268 0.911) 7.254 8.658 ( 3.905 -1.912 14.401) 15.043 8.908 ( 19.924 10.367 4.296) 22.866 9.358 ( 4.053 16.379 -3.170) 17.168 9.426 ( -4.530 1.871 8.478) 9.793 9.628 ( -11.812 -3.470 -13.608) 18.351 10.299 ( 10.282 -8.254 -18.969) 23.101 10.516 ( 3.763 2.004 -14.697) 15.303 11.150 ( -12.386 -12.667 3.584) 18.075 11.225 ( -8.900 -6.822 3.038) 11.618 12.413 ( 4.286 8.520 -1.533) 9.659 12.788 ( 0.890 -0.796 1.246) 1.726 12.835 ( 3.817 2.873 -3.896) 6.165 14.372 ( -1.325 -5.265 1.772) 5.711 14.818 ( -7.091 -1.638 -11.746) 13.818 16.301 ( -4.452 -28.223 6.878) 29.388 17.399 ( -9.404 15.566 6.643) 19.362 18.415 ( 8.910 -2.911 2.626) 9.735 18.718 ( 9.246 16.017 2.753) 18.698 21.575 ( -0.448 3.387 -10.723) 11.254 22.740 ( 1.474 -2.834 -4.183) 5.263 23.235 ( -6.893 -8.231 4.810) 11.764 ======================= Grid point 233 (50/80) ======================= q-point: ( 0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 4.184 2.132 3.713) 5.987 2.535 ( 3.622 2.942 2.439) 5.265 2.680 ( 2.561 4.017 -2.943) 5.599 2.715 ( 0.670 1.999 5.839) 6.208 2.780 ( -1.644 -5.416 -0.146) 5.662 2.854 ( -2.324 -1.177 1.087) 2.823 2.925 ( -4.332 -0.538 3.355) 5.506 2.966 ( -6.508 -1.305 2.155) 6.979 3.684 ( 6.196 -8.952 8.614) 13.883 4.422 ( -3.471 10.823 1.208) 11.430 4.680 ( 0.775 8.336 -5.209) 9.860 4.845 ( -12.508 10.211 7.302) 17.721 5.044 ( 6.837 4.994 -0.785) 8.503 5.247 ( -0.251 16.479 -3.446) 16.837 5.274 ( 21.831 9.277 5.782) 24.415 5.475 ( 9.138 18.143 -5.366) 21.011 6.447 ( 3.791 -2.166 4.636) 6.368 6.554 ( -1.033 -10.047 -3.809) 10.794 6.736 ( -4.091 -1.797 9.569) 10.561 6.900 ( -13.815 3.849 -7.896) 16.371 7.256 ( -4.689 -8.472 0.203) 9.685 7.784 ( -1.853 6.504 1.745) 6.984 8.081 ( 3.008 -11.049 4.715) 12.384 8.420 ( 13.801 5.877 -16.769) 22.499 8.766 ( 2.884 8.246 16.647) 18.800 9.208 ( -11.432 3.206 -14.498) 18.739 9.266 ( 0.063 5.525 12.715) 13.863 9.453 ( 11.975 0.430 -5.828) 13.325 9.823 ( 10.282 16.654 -3.871) 19.951 10.318 ( -5.247 -6.283 -12.294) 14.770 10.635 ( 10.974 -2.951 -9.808) 15.012 10.753 ( -14.828 -15.602 3.499) 21.807 11.060 ( -1.154 -3.460 -0.945) 3.767 12.542 ( 2.200 6.090 0.415) 6.488 12.778 ( -1.446 -1.400 -2.222) 2.998 12.913 ( 3.072 0.723 -2.924) 4.303 14.294 ( -1.888 -4.097 3.792) 5.893 14.706 ( -5.786 2.983 -11.187) 12.943 16.034 ( 3.497 -22.300 5.984) 23.352 17.410 ( -7.853 15.711 3.604) 17.930 18.455 ( 3.392 -5.264 1.479) 6.435 19.021 ( 8.047 7.615 7.521) 13.391 21.586 ( -2.665 4.925 -13.454) 14.573 22.771 ( 3.427 -1.260 -1.703) 4.030 23.037 ( -5.253 -7.297 3.371) 9.603 ======================= Grid point 234 (51/80) ======================= q-point: (-0.50 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -8.299 -3.533 2.460) 9.349 2.567 ( -5.566 -2.412 4.785) 7.726 2.677 ( 1.283 0.698 5.247) 5.446 2.738 ( 0.127 -0.321 -1.235) 1.282 2.789 ( 0.717 0.733 -1.715) 1.998 2.870 ( 4.083 1.560 0.038) 4.371 2.897 ( 0.870 3.802 0.815) 3.984 2.951 ( 3.586 2.911 5.711) 7.345 3.663 ( 1.708 -8.634 8.916) 12.528 4.373 ( -17.094 7.359 8.422) 20.427 4.601 ( -4.559 4.384 -0.994) 6.402 4.839 ( -1.571 -2.640 -5.477) 6.280 5.128 ( -3.534 5.555 -3.830) 7.617 5.339 ( -6.718 16.881 -5.160) 18.887 5.699 ( 17.541 2.590 7.148) 19.117 5.876 ( 13.673 17.162 0.139) 21.943 6.241 ( -17.506 -15.708 -4.047) 23.866 6.356 ( -11.014 -8.688 -6.870) 15.620 6.563 ( -13.333 -8.913 -8.167) 17.998 6.672 ( -2.630 -3.558 19.072) 19.579 7.112 ( -9.247 4.623 -2.709) 10.687 7.674 ( -17.624 12.677 16.800) 27.451 8.110 ( 10.804 -14.915 -4.062) 18.860 8.670 ( 6.379 -7.319 -2.518) 10.030 8.792 ( 0.054 7.690 -3.226) 8.339 9.123 ( -3.218 8.339 -7.896) 11.927 9.368 ( 4.080 11.853 3.272) 12.956 9.714 ( 12.050 -2.896 -6.472) 13.981 9.889 ( -16.972 -14.991 -3.719) 22.948 10.079 ( -11.138 3.888 -2.253) 12.010 10.327 ( -8.936 -6.490 -5.750) 12.451 10.921 ( 19.074 -1.211 -3.595) 19.448 11.134 ( 8.454 1.520 -1.999) 8.819 12.605 ( -1.894 3.717 -0.398) 4.190 12.711 ( -2.654 -2.425 -1.656) 3.958 12.942 ( 0.352 -1.449 -3.261) 3.586 14.244 ( -0.276 -1.476 4.236) 4.494 14.694 ( -1.027 6.364 -10.534) 12.350 15.995 ( 13.412 -14.347 6.616) 20.724 17.425 ( -8.041 14.076 2.828) 16.456 18.462 ( 3.772 -5.350 1.292) 6.673 19.096 ( -3.227 -1.493 7.458) 8.262 21.582 ( -3.796 4.811 -13.972) 15.257 22.739 ( -3.312 -4.283 -0.073) 5.414 23.026 ( 7.738 0.581 2.491) 8.150 ======================= Grid point 235 (52/80) ======================= q-point: (-0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( -13.427 -2.424 5.862) 14.850 2.370 ( -12.150 -3.125 9.402) 15.678 2.632 ( -4.423 -1.070 -0.121) 4.552 2.761 ( 0.940 -2.187 -4.721) 5.288 2.852 ( 5.758 3.037 1.770) 6.746 2.984 ( 4.357 1.074 4.545) 6.387 2.994 ( 6.211 2.827 0.357) 6.833 3.071 ( 5.044 4.833 4.034) 8.067 3.582 ( -2.518 -5.954 8.300) 10.520 4.070 ( -22.539 6.480 5.235) 24.029 4.577 ( -5.423 -1.931 1.221) 5.885 4.740 ( -2.228 -2.979 -5.889) 6.966 4.970 ( -13.599 -6.709 -0.533) 15.173 5.327 ( -14.057 8.320 -9.169) 18.732 5.655 ( -24.751 -16.328 -18.102) 34.740 5.799 ( -12.518 -7.884 -5.651) 15.837 5.904 ( -11.845 -13.330 -1.079) 17.865 6.217 ( 2.293 4.457 10.416) 11.559 6.424 ( 5.305 2.243 -1.972) 6.088 6.645 ( -7.416 7.946 16.281) 19.575 7.042 ( -7.324 10.754 -2.672) 13.282 7.580 ( -5.208 14.580 18.941) 24.464 8.050 ( -2.690 -12.299 -1.488) 12.678 8.543 ( -7.161 -1.918 10.561) 12.903 8.934 ( 9.942 -12.042 -0.096) 15.616 9.113 ( -11.874 -16.107 -10.495) 22.596 9.316 ( -17.809 -0.347 -4.811) 18.451 9.574 ( 0.471 17.013 -8.548) 19.046 9.720 ( -8.830 -5.795 -1.265) 10.637 9.927 ( 8.758 -3.813 -4.807) 10.693 10.360 ( 1.873 5.819 -15.043) 16.237 11.224 ( 15.559 0.222 0.640) 15.574 11.313 ( 9.453 1.406 0.806) 9.591 12.490 ( -10.187 -2.080 -5.864) 11.937 12.713 ( 2.071 1.279 4.674) 5.270 12.889 ( -3.755 -3.458 -4.316) 6.685 14.259 ( 1.753 1.917 2.835) 3.845 14.787 ( 4.003 6.220 -10.308) 12.687 16.208 ( 22.401 -5.816 8.650) 24.707 17.405 ( -9.207 12.028 4.264) 15.736 18.474 ( 4.018 -7.055 1.339) 8.228 18.892 ( -14.468 -6.738 3.240) 16.285 21.539 ( -5.575 2.865 -10.936) 12.605 22.682 ( 0.914 -0.850 -2.415) 2.719 23.210 ( 10.082 2.621 4.208) 11.235 ======================= Grid point 236 (53/80) ======================= q-point: (-0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -16.841 1.203 10.619) 19.946 2.109 ( -14.451 -2.457 14.777) 20.814 2.555 ( -3.008 -0.449 -4.484) 5.418 2.736 ( -0.487 -3.436 -6.968) 7.785 2.944 ( -2.032 3.454 5.082) 6.472 3.060 ( 5.821 -1.996 5.435) 8.210 3.122 ( 6.547 1.371 1.904) 6.955 3.203 ( 4.873 3.770 3.050) 6.875 3.439 ( -9.424 -3.931 12.038) 15.785 3.779 ( -19.596 9.878 -3.746) 22.262 4.383 ( -8.612 -7.293 3.182) 11.726 4.561 ( -16.403 -6.283 5.573) 18.428 4.739 ( -3.611 -5.648 -8.566) 10.877 4.912 ( -27.672 -12.798 -18.714) 35.774 5.009 ( -27.494 -12.361 -16.554) 34.391 5.527 ( -15.878 9.386 -2.294) 18.587 5.620 ( -5.040 -18.777 4.629) 19.984 6.209 ( -2.474 -1.825 11.595) 11.995 6.441 ( -24.045 11.871 8.326) 28.078 6.649 ( 4.833 12.747 -4.161) 14.253 7.079 ( -0.331 7.782 -4.402) 8.947 7.722 ( 1.975 1.259 6.937) 7.322 7.802 ( -11.545 -4.132 1.087) 12.310 8.427 ( -35.894 -14.112 -1.687) 38.606 8.467 ( -3.405 5.661 16.247) 17.538 8.803 ( -0.142 -24.178 11.333) 26.703 9.237 ( 3.607 -1.764 -7.467) 8.478 9.653 ( 4.226 0.680 -5.769) 7.184 9.870 ( 6.716 17.770 -16.168) 24.946 10.020 ( 5.670 -3.281 -2.689) 7.081 10.423 ( 0.807 2.149 -17.393) 17.544 11.446 ( 9.901 -0.029 3.211) 10.409 11.470 ( 7.744 0.008 2.668) 8.191 12.267 ( -11.973 -2.767 -6.266) 13.794 12.745 ( -8.440 -3.493 -4.385) 10.132 12.786 ( 5.015 1.097 5.789) 7.738 14.334 ( 2.726 4.767 0.157) 5.493 14.920 ( 4.298 3.296 -10.597) 11.901 16.623 ( 27.177 0.492 9.895) 28.926 17.362 ( -8.400 11.249 7.311) 15.828 18.328 ( -12.430 -17.698 -0.202) 21.628 18.617 ( -5.199 -1.606 -0.822) 5.503 21.458 ( -6.599 2.538 -6.461) 9.578 22.743 ( 4.590 1.728 -4.901) 6.934 23.397 ( 8.370 2.116 5.090) 10.022 ======================= Grid point 241 (54/80) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 9.118 9.085 7.740) 15.019 2.344 ( 6.862 10.791 8.175) 15.178 2.619 ( 2.110 4.224 -1.913) 5.095 2.703 ( -2.654 1.820 -4.442) 5.485 2.885 ( -3.843 -7.375 1.534) 8.456 2.993 ( -2.533 -4.400 5.511) 7.493 3.049 ( 0.052 -2.334 2.518) 3.433 3.138 ( -1.485 -5.190 3.276) 6.314 3.503 ( 0.033 -0.326 5.945) 5.954 4.302 ( 24.396 13.188 1.529) 27.774 4.486 ( 2.225 11.832 2.307) 12.259 4.713 ( -1.824 10.940 -2.687) 11.412 4.797 ( 1.870 12.083 -0.607) 12.242 5.235 ( 0.748 25.605 -15.538) 29.960 5.340 ( -1.161 27.884 -15.087) 31.725 5.504 ( -13.701 18.774 10.857) 25.652 5.974 ( 21.456 2.664 5.314) 22.264 6.266 ( 7.746 -1.617 -0.548) 7.932 6.693 ( 8.355 -12.097 11.628) 18.744 6.880 ( 17.268 -2.660 2.521) 17.652 7.217 ( 6.317 8.155 -4.455) 11.237 7.741 ( -1.070 5.722 -3.186) 6.636 7.943 ( 8.127 -0.802 5.182) 9.671 8.476 ( -13.641 1.561 3.151) 14.087 8.635 ( 1.830 13.060 7.138) 14.996 8.827 ( 2.961 19.167 7.058) 20.639 9.355 ( 9.542 14.291 -3.170) 17.474 9.595 ( -5.576 3.791 -0.425) 6.756 9.785 ( -9.984 -5.735 -11.053) 15.960 9.981 ( 12.062 -12.630 -14.937) 22.981 10.459 ( 3.984 -0.836 -14.865) 15.412 11.208 ( -9.956 -13.791 2.236) 17.156 11.296 ( -7.570 -7.948 2.354) 11.226 12.447 ( 3.560 10.712 -4.170) 12.034 12.749 ( 1.354 -2.107 3.104) 3.988 12.831 ( 0.836 4.733 -3.940) 6.215 14.318 ( 0.982 -5.182 1.569) 5.503 14.872 ( -0.832 -3.382 -10.777) 11.326 16.153 ( -11.729 -24.979 4.326) 27.932 17.585 ( 5.684 6.844 11.137) 14.254 18.325 ( -2.455 3.039 2.470) 4.622 18.775 ( 3.484 15.516 0.878) 15.926 21.588 ( 3.968 4.526 -10.156) 11.806 22.690 ( -0.022 -3.505 -4.245) 5.505 23.244 ( -4.798 -9.823 4.567) 11.848 ======================= Grid point 242 (55/80) ======================= q-point: ( 0.30 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 6.729 5.073 4.515) 9.560 2.516 ( 3.192 4.840 2.589) 6.349 2.695 ( 0.721 3.940 -3.322) 5.203 2.713 ( 1.886 2.350 2.992) 4.246 2.760 ( -2.703 -4.871 1.453) 5.758 2.880 ( -3.544 -4.186 2.129) 5.884 2.993 ( -3.878 -2.733 5.092) 6.960 3.065 ( -4.257 -0.010 2.074) 4.735 3.475 ( 3.833 -9.187 2.884) 10.364 4.574 ( -0.256 12.058 -0.383) 12.067 4.841 ( 1.698 10.575 0.019) 10.711 4.893 ( 12.975 11.709 0.483) 17.484 4.990 ( 15.836 12.855 7.735) 21.815 5.324 ( -20.225 16.707 15.420) 30.429 5.430 ( -1.735 16.680 -10.810) 19.952 5.649 ( -0.738 24.694 -10.527) 26.854 6.244 ( 11.707 -8.145 15.483) 21.050 6.409 ( 7.601 -3.224 -10.693) 13.510 6.657 ( 4.226 -15.980 13.807) 21.537 7.017 ( 5.835 -7.104 -6.544) 11.285 7.395 ( -2.306 16.813 -2.419) 17.142 7.665 ( -3.985 -8.583 -13.901) 16.816 8.127 ( 6.109 3.317 11.546) 13.477 8.305 ( -2.850 1.823 -1.727) 3.799 8.851 ( 2.754 20.961 -0.188) 21.142 9.132 ( 14.282 9.601 9.847) 19.827 9.438 ( -7.568 -0.030 4.499) 8.805 9.470 ( -10.453 -2.672 -11.887) 16.053 9.839 ( 7.701 18.103 -3.441) 19.972 10.110 ( 15.909 -8.537 -16.380) 24.378 10.523 ( 2.856 -0.781 -9.915) 10.348 10.829 ( -14.044 -19.238 1.331) 23.856 11.068 ( -7.483 -9.161 1.202) 11.890 12.584 ( 1.387 7.857 -1.743) 8.167 12.772 ( 1.632 -0.551 -0.207) 1.735 12.875 ( 1.337 1.054 -3.445) 3.843 14.271 ( -0.567 -4.289 2.990) 5.259 14.836 ( -3.321 3.849 -10.217) 11.412 15.765 ( -3.176 -24.858 0.345) 25.062 17.693 ( -4.165 13.526 10.148) 17.416 18.318 ( 3.342 -6.448 3.584) 8.099 18.995 ( 5.231 10.742 5.422) 13.121 21.678 ( 0.003 6.446 -12.786) 14.319 22.690 ( 3.156 -1.516 -3.073) 4.658 23.046 ( -5.879 -10.258 3.151) 12.236 ======================= Grid point 243 (56/80) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( -2.491 0.036 0.820) 2.622 2.587 ( 1.704 2.165 0.807) 2.871 2.653 ( -0.971 -3.607 3.288) 4.976 2.740 ( 1.656 -0.534 -0.262) 1.760 2.771 ( 0.650 2.941 3.228) 4.415 2.856 ( -0.433 -0.324 0.038) 0.542 2.916 ( 0.561 -0.700 6.519) 6.580 3.000 ( -5.091 5.749 0.897) 7.731 3.469 ( 7.070 -11.488 3.512) 13.939 4.655 ( -4.508 12.060 -0.243) 12.877 4.839 ( -9.948 5.116 -0.815) 11.216 5.021 ( -16.375 8.045 8.303) 20.045 5.186 ( 2.458 5.379 5.029) 7.763 5.472 ( 12.299 10.845 3.543) 16.776 5.582 ( 3.715 16.530 2.381) 17.109 5.897 ( 4.847 21.860 -5.003) 22.943 6.222 ( 2.861 -19.641 17.671) 26.575 6.313 ( -8.248 -14.523 -2.649) 16.911 6.610 ( 2.883 -5.977 6.063) 8.989 6.839 ( -19.315 -2.757 -18.366) 26.795 7.460 ( -11.425 18.459 -2.976) 21.912 7.649 ( 18.090 -16.156 -13.755) 27.883 8.074 ( -12.109 8.168 14.389) 20.504 8.437 ( 9.654 -4.035 -4.195) 11.273 9.016 ( -8.959 15.034 2.017) 17.617 9.293 ( -6.714 3.704 -1.612) 7.835 9.385 ( 5.001 6.837 1.018) 8.532 9.469 ( 11.745 0.831 -7.163) 13.782 9.976 ( -6.980 -7.751 -3.826) 11.110 10.306 ( -0.821 9.052 -7.300) 11.657 10.393 ( -8.036 -13.893 -3.639) 16.457 10.565 ( 9.650 -5.623 -2.447) 11.433 10.971 ( 7.270 -5.917 -2.016) 9.588 12.661 ( 0.594 4.708 0.309) 4.755 12.753 ( -3.765 -0.287 -3.406) 5.085 12.906 ( 2.017 -1.397 -2.686) 3.637 14.229 ( -0.167 -1.991 3.645) 4.156 14.829 ( -5.276 8.919 -9.428) 14.010 15.596 ( 10.811 -20.166 -0.901) 22.899 17.727 ( -8.428 14.975 8.464) 19.155 18.312 ( 5.059 -8.780 4.257) 10.991 19.119 ( 0.501 2.399 7.421) 7.815 21.713 ( -3.670 6.592 -14.067) 15.963 22.734 ( 0.208 -2.295 -1.030) 2.525 22.903 ( 2.859 -5.215 1.370) 6.103 ======================= Grid point 245 (57/80) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -9.136 -0.115 3.711) 9.862 2.525 ( -7.057 -1.347 4.305) 8.376 2.695 ( -0.534 0.837 3.180) 3.331 2.726 ( -0.088 -0.968 -2.671) 2.842 2.775 ( 1.106 -1.304 0.124) 1.714 2.888 ( 6.262 0.214 1.469) 6.435 2.982 ( 2.944 2.980 5.126) 6.620 3.037 ( 2.088 5.308 2.419) 6.195 3.482 ( 5.535 -7.612 3.664) 10.099 4.577 ( -20.309 10.400 6.464) 23.715 4.723 ( -9.649 7.705 0.738) 12.370 4.760 ( -9.883 -2.887 -3.052) 10.739 5.150 ( -9.554 -6.813 3.202) 12.163 5.558 ( -6.400 0.241 -14.197) 15.575 5.767 ( -3.568 -3.133 12.327) 13.210 5.921 ( -17.244 -15.346 -4.703) 23.558 6.023 ( -2.489 -7.042 10.820) 13.147 6.280 ( 3.064 17.284 1.423) 17.611 6.393 ( -4.294 -2.190 -4.360) 6.500 6.749 ( 1.189 11.965 2.064) 12.200 7.386 ( -15.001 13.023 -3.736) 20.213 7.803 ( 10.916 -11.456 -13.011) 20.487 7.941 ( -11.595 10.302 15.992) 22.279 8.481 ( 5.501 -10.432 -0.567) 11.808 8.916 ( -12.192 4.041 9.790) 16.150 9.181 ( -11.604 -6.884 -10.164) 16.892 9.505 ( -2.525 -4.295 7.545) 9.042 9.640 ( 8.114 -7.896 -10.682) 15.565 9.720 ( 0.852 13.415 -12.891) 18.624 9.978 ( -21.725 -7.099 0.615) 22.863 10.412 ( -0.054 7.940 -11.427) 13.914 10.878 ( 22.948 -2.536 -1.201) 23.119 11.121 ( 12.148 -2.463 0.311) 12.399 12.638 ( -7.953 -2.065 -4.266) 9.258 12.709 ( 0.331 3.564 1.766) 3.992 12.899 ( -0.856 -2.376 -3.239) 4.108 14.240 ( 2.113 1.051 3.264) 4.028 14.830 ( -2.329 5.390 -9.855) 11.472 15.745 ( 21.891 -7.909 0.884) 23.293 17.693 ( -10.060 10.011 9.323) 16.981 18.325 ( 5.103 -6.495 3.439) 8.947 19.042 ( -8.901 -3.238 5.652) 11.030 21.677 ( -6.144 3.372 -13.147) 14.898 22.669 ( -1.217 -1.730 -2.161) 3.024 23.039 ( 11.324 0.598 2.743) 11.667 ======================= Grid point 253 (58/80) ======================= q-point: ( 0.30 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 2.680 3.228 0.339) 4.209 2.587 ( 0.960 3.291 1.165) 3.621 2.645 ( -0.936 -3.336 0.832) 3.564 2.716 ( -2.210 -2.727 1.430) 3.790 2.814 ( -0.528 4.431 2.973) 5.362 2.829 ( 2.648 -0.294 1.308) 2.968 2.916 ( -2.468 -4.133 5.882) 7.601 3.115 ( 3.242 4.171 1.735) 5.561 3.300 ( -4.785 -7.272 1.452) 8.825 4.817 ( -0.227 10.984 -3.796) 11.624 4.884 ( 10.175 -0.711 -1.393) 10.295 5.112 ( -4.483 2.213 5.476) 7.415 5.279 ( 21.730 16.463 14.675) 30.961 5.610 ( -16.555 7.272 10.657) 20.989 5.664 ( -2.488 5.990 5.489) 8.497 5.943 ( 1.539 -16.195 10.752) 19.500 6.060 ( 0.716 13.154 -1.958) 13.318 6.274 ( 1.007 -13.955 6.806) 15.559 6.518 ( 3.028 7.290 -10.295) 12.973 6.957 ( 13.510 3.991 -15.639) 21.048 7.370 ( -16.122 -15.611 -16.574) 27.898 7.692 ( 5.251 8.089 0.590) 9.662 8.221 ( 7.320 4.049 7.387) 11.160 8.325 ( -4.976 -0.130 0.199) 4.982 9.230 ( 11.104 11.203 5.094) 16.576 9.342 ( 4.660 7.153 -11.123) 14.022 9.419 ( -10.511 -0.058 -2.358) 10.772 9.435 ( -4.400 -0.407 8.544) 9.619 9.897 ( 12.301 1.273 -11.764) 17.068 10.189 ( -2.678 0.112 -5.571) 6.182 10.453 ( -10.094 -10.504 -3.457) 14.973 10.550 ( 8.468 4.760 -4.212) 10.588 10.857 ( -8.926 -11.392 -0.265) 14.474 12.686 ( -0.062 1.597 -1.158) 1.974 12.791 ( 3.290 2.860 -2.162) 4.866 12.872 ( -1.610 -1.383 -2.829) 3.537 14.215 ( -0.367 -1.274 3.364) 3.616 14.976 ( 5.394 9.465 -8.032) 13.535 15.337 ( -9.420 -16.832 -4.104) 19.720 17.929 ( 5.399 9.526 9.599) 14.562 18.172 ( -4.201 -7.410 6.270) 10.577 19.133 ( 1.321 3.187 7.158) 7.946 21.790 ( 1.943 3.501 -13.873) 14.439 22.705 ( 2.292 3.332 -1.481) 4.307 22.852 ( -4.816 -8.361 0.747) 9.678 ======================= Grid point 327 (59/80) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 0.000 -0.000 15.331) 15.331 1.781 ( 0.000 0.000 15.331) 15.331 2.380 ( 0.000 0.000 -9.839) 9.839 2.380 ( 0.000 0.000 -9.839) 9.839 2.779 ( 0.000 0.000 5.632) 5.632 3.158 ( 0.000 0.000 -13.328) 13.328 3.158 ( 0.000 -0.000 -13.328) 13.328 3.202 ( 0.000 0.000 -8.153) 8.153 3.379 ( 0.000 0.000 6.610) 6.610 3.426 ( 0.000 0.000 1.010) 1.010 3.426 ( 0.000 -0.000 1.010) 1.010 3.521 ( 0.000 -0.000 15.350) 15.350 4.233 ( 0.000 0.000 3.367) 3.367 4.233 ( 0.000 -0.000 3.367) 3.367 4.796 ( 0.000 -0.000 3.328) 3.328 5.105 ( 0.000 0.000 -0.632) 0.632 5.105 ( 0.000 -0.000 -0.632) 0.632 6.017 ( 0.000 0.000 10.505) 10.505 6.020 ( 0.000 0.000 -0.282) 0.282 6.020 ( 0.000 0.000 -0.282) 0.282 6.462 ( 0.000 0.000 -20.924) 20.924 6.719 ( 0.000 0.000 -5.533) 5.533 8.299 ( 0.000 0.000 15.283) 15.283 8.299 ( 0.000 -0.000 15.283) 15.283 8.503 ( 0.000 0.000 -0.263) 0.263 8.503 ( 0.000 -0.000 -0.263) 0.263 9.851 ( 0.000 -0.000 -0.428) 0.428 9.851 ( 0.000 0.000 -0.428) 0.428 10.106 ( 0.000 0.000 -8.770) 8.770 10.106 ( 0.000 -0.000 -8.770) 8.770 10.158 ( 0.000 -0.000 3.654) 3.654 11.723 ( 0.000 0.000 1.501) 1.501 11.723 ( 0.000 -0.000 1.501) 1.501 11.729 ( 0.000 0.000 -3.911) 3.911 12.165 ( 0.000 0.000 0.052) 0.052 13.482 ( 0.000 -0.000 2.598) 2.598 14.421 ( 0.000 0.000 -1.876) 1.876 14.421 ( 0.000 -0.000 -1.876) 1.876 17.084 ( 0.000 0.000 -0.309) 0.309 17.084 ( -0.000 -0.000 -0.309) 0.309 18.636 ( 0.000 0.000 1.091) 1.091 18.636 ( 0.000 -0.000 1.091) 1.091 21.038 ( 0.000 0.000 1.837) 1.837 22.802 ( 0.000 -0.000 -3.287) 3.287 23.672 ( 0.000 -0.000 1.157) 1.157 ======================= Grid point 328 (60/80) ======================= q-point: ( 0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 9.868 5.697 15.191) 18.990 1.898 ( 7.657 4.421 10.998) 14.111 2.367 ( 0.667 0.385 -6.609) 6.654 2.420 ( 1.952 1.127 -10.464) 10.704 2.861 ( 6.307 3.642 3.911) 8.267 3.306 ( 13.172 7.605 -9.087) 17.717 3.318 ( -0.373 -0.216 4.783) 4.802 3.377 ( -0.993 -0.573 -0.511) 1.255 3.397 ( -1.028 -0.594 -1.861) 2.208 3.398 ( 10.605 6.123 -4.756) 13.137 3.449 ( 16.421 9.481 -10.583) 21.714 3.502 ( 4.888 2.822 11.488) 12.799 4.273 ( 3.406 1.966 5.491) 6.754 4.444 ( 7.661 4.423 14.006) 16.566 4.712 ( -4.685 -2.705 -10.171) 11.520 5.075 ( -1.075 -0.621 0.267) 1.270 5.383 ( 20.316 11.730 0.367) 23.462 6.049 ( 6.667 3.849 0.981) 7.760 6.185 ( 13.859 8.002 -4.839) 16.719 6.218 ( 10.551 6.092 7.308) 14.207 6.674 ( 20.742 11.975 -12.945) 27.225 6.815 ( 7.925 4.576 -6.829) 11.419 8.023 ( -10.561 -6.097 14.091) 18.635 8.239 ( -10.265 -5.926 -4.590) 12.711 8.593 ( 12.566 7.255 17.803) 22.967 8.700 ( 3.779 2.182 6.167) 7.555 9.664 ( -14.406 -8.317 -2.838) 16.875 9.845 ( -0.958 -0.553 2.321) 2.571 10.032 ( -6.458 -3.729 -12.521) 14.573 10.050 ( -3.006 -1.735 -9.168) 9.803 10.116 ( -3.032 -1.750 2.321) 4.200 11.677 ( -2.921 -1.687 0.676) 3.440 11.694 ( -2.561 -1.478 1.568) 3.347 11.819 ( 6.292 3.633 -2.688) 7.747 12.297 ( 9.719 5.611 -0.507) 11.234 13.249 ( -14.388 -8.307 3.182) 16.916 14.434 ( 0.248 0.143 -3.517) 3.529 14.633 ( 12.601 7.275 -1.739) 14.654 17.099 ( 1.168 0.674 -0.149) 1.356 17.239 ( 13.791 7.962 -0.399) 15.930 18.306 ( -25.466 -14.703 2.748) 29.533 18.611 ( -1.506 -0.870 2.060) 2.696 21.178 ( 9.301 5.370 -0.342) 10.746 22.785 ( -1.510 -0.872 -3.114) 3.570 23.649 ( -2.035 -1.175 1.256) 2.665 ======================= Grid point 329 (61/80) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 9.108 5.259 4.790) 11.557 2.154 ( 11.688 6.748 11.404) 17.669 2.410 ( 2.913 1.682 -1.885) 3.856 2.478 ( 3.221 1.860 -8.631) 9.399 3.015 ( 5.613 3.241 1.211) 6.594 3.190 ( -7.329 -4.231 3.569) 9.184 3.290 ( -4.430 -2.558 1.954) 5.476 3.311 ( -5.141 -2.968 -0.471) 5.955 3.604 ( 9.085 5.245 9.653) 14.256 3.704 ( 19.943 11.514 -13.459) 26.673 3.970 ( 25.986 15.003 -4.737) 30.378 4.007 ( 28.446 16.423 -2.754) 32.962 4.345 ( 2.421 1.398 8.003) 8.477 4.478 ( -1.583 -0.914 18.225) 18.316 4.625 ( -1.696 -0.979 -12.355) 12.509 5.080 ( 1.707 0.986 -0.093) 1.973 5.912 ( 23.345 13.478 -0.748) 26.966 6.273 ( 11.061 6.386 -5.079) 13.745 6.460 ( 9.288 5.362 13.949) 17.595 6.479 ( 10.042 5.798 -9.834) 15.204 7.041 ( 10.542 6.086 -13.065) 17.857 7.410 ( 36.432 21.034 -6.648) 42.590 7.856 ( -1.374 -0.793 12.513) 12.613 8.072 ( -3.101 -1.790 -2.764) 4.523 8.629 ( -9.576 -5.528 18.543) 21.590 8.888 ( 13.349 7.707 17.429) 23.267 9.346 ( -10.794 -6.232 -6.333) 13.980 9.799 ( -3.353 -1.936 9.929) 10.658 9.801 ( -13.213 -7.629 -16.288) 22.318 9.991 ( -1.255 -0.724 -16.133) 16.198 10.064 ( -1.306 -0.754 -4.010) 4.284 11.578 ( -5.797 -3.347 1.446) 6.849 11.597 ( -6.087 -3.514 1.807) 7.257 12.005 ( 9.435 5.447 -2.327) 11.140 12.533 ( 9.687 5.593 -0.697) 11.207 12.974 ( -8.666 -5.003 2.855) 10.406 14.433 ( -0.381 -0.220 -4.171) 4.194 14.803 ( 1.110 0.641 -3.094) 3.348 17.130 ( 1.322 0.763 0.540) 1.620 17.516 ( -15.231 -8.794 -8.092) 19.359 17.845 ( 12.374 7.144 14.089) 20.067 18.573 ( -1.626 -0.939 2.001) 2.745 21.352 ( 4.734 2.733 -3.383) 6.429 22.738 ( -2.290 -1.322 -3.033) 4.024 23.572 ( -4.774 -2.756 1.238) 5.650 ======================= Grid point 330 (62/80) ======================= q-point: ( 0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 8.528 4.924 -0.417) 9.856 2.390 ( 8.248 4.762 6.353) 11.448 2.491 ( 3.793 2.190 2.225) 4.913 2.577 ( 5.611 3.240 -3.601) 7.413 3.003 ( -7.075 -4.085 1.358) 8.281 3.061 ( -3.640 -2.102 -0.149) 4.206 3.166 ( -7.241 -4.181 -0.867) 8.407 3.187 ( -4.331 -2.501 3.051) 5.859 3.817 ( 8.841 5.104 3.230) 10.707 4.164 ( 16.855 9.731 -12.038) 22.884 4.354 ( 5.100 2.944 1.322) 6.035 4.410 ( -0.967 -0.558 13.743) 13.788 4.618 ( 24.841 14.342 5.477) 29.202 4.621 ( 17.513 10.111 -0.713) 20.234 4.781 ( 19.017 10.980 2.146) 22.064 5.132 ( 2.033 1.173 3.318) 4.064 6.391 ( 16.871 9.740 -4.697) 20.039 6.483 ( 5.880 3.395 -10.607) 12.594 6.574 ( -0.168 -0.097 13.601) 13.603 6.630 ( 3.066 1.770 -10.562) 11.140 7.294 ( 12.102 6.987 -18.122) 22.884 7.737 ( 2.492 1.439 3.782) 4.752 8.100 ( 4.068 2.349 5.141) 6.964 8.264 ( 3.752 2.166 15.585) 16.176 8.492 ( 20.128 11.621 5.408) 23.862 9.136 ( -9.209 -5.317 -3.566) 11.216 9.215 ( 14.645 8.456 14.459) 22.250 9.478 ( -13.054 -7.537 -12.210) 19.398 9.690 ( -5.705 -3.294 14.689) 16.099 10.032 ( 5.600 3.233 -20.939) 21.915 10.053 ( 0.308 0.178 -12.321) 12.326 11.403 ( -10.994 -6.347 2.283) 12.898 11.407 ( -8.949 -5.167 2.063) 10.538 12.231 ( 9.621 5.555 -1.501) 11.211 12.720 ( 6.296 3.635 -0.394) 7.280 12.845 ( -2.976 -1.718 1.236) 3.652 14.417 ( -0.943 -0.544 -3.309) 3.483 14.719 ( -6.843 -3.951 -3.894) 8.809 16.955 ( -23.223 -13.408 -0.273) 26.817 17.156 ( 0.920 0.531 1.038) 1.485 18.441 ( 27.908 16.113 8.741) 33.390 18.540 ( -1.156 -0.667 1.165) 1.772 21.392 ( -0.760 -0.439 -5.113) 5.187 22.699 ( -0.600 -0.346 -2.869) 2.951 23.425 ( -8.000 -4.619 0.914) 9.282 ======================= Grid point 331 (63/80) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 7.854 4.534 -3.302) 9.651 2.539 ( 5.308 3.065 2.925) 6.791 2.565 ( 2.249 1.299 4.237) 4.969 2.722 ( 5.949 3.435 1.248) 6.982 2.861 ( -4.806 -2.774 -0.437) 5.566 2.921 ( -6.837 -3.947 -0.598) 7.917 2.990 ( -7.574 -4.373 -0.923) 8.795 3.082 ( -4.707 -2.717 3.365) 6.392 3.999 ( 5.986 3.456 4.259) 8.118 4.291 ( 0.772 0.446 1.962) 2.155 4.391 ( 0.722 0.417 3.246) 3.352 4.676 ( 15.888 9.173 -12.681) 22.302 4.972 ( 13.074 7.548 2.148) 15.249 5.015 ( 1.035 0.598 5.213) 5.348 5.268 ( 17.183 9.920 13.808) 24.173 5.290 ( 21.374 12.340 10.614) 26.866 6.403 ( -10.359 -5.981 -12.401) 17.229 6.563 ( -2.867 -1.655 -12.511) 12.941 6.613 ( 2.587 1.494 0.746) 3.079 6.698 ( 3.335 1.925 -3.843) 5.440 7.553 ( 7.989 4.613 -7.899) 12.145 7.811 ( 2.957 1.707 6.328) 7.190 8.144 ( -3.186 -1.839 6.008) 7.045 8.192 ( 3.663 2.115 6.526) 7.777 8.833 ( -8.840 -5.104 -15.443) 18.511 9.190 ( 20.325 11.735 12.892) 26.777 9.262 ( -3.798 -2.193 -0.452) 4.408 9.502 ( 7.280 4.203 7.621) 11.347 9.571 ( -1.901 -1.097 10.318) 10.548 10.068 ( 0.177 0.102 -17.063) 17.064 10.282 ( 15.912 9.187 -15.220) 23.858 11.084 ( -16.719 -9.653 2.994) 19.536 11.185 ( -9.358 -5.403 2.182) 11.024 12.428 ( 7.183 4.147 -0.616) 8.317 12.766 ( -1.920 -1.108 -1.481) 2.666 12.859 ( 3.310 1.911 0.458) 3.849 14.390 ( -1.371 -0.792 -0.844) 1.795 14.557 ( -6.007 -3.468 -3.865) 7.940 16.528 ( -13.333 -7.698 1.744) 15.494 17.174 ( 0.800 0.462 0.252) 0.958 18.521 ( -0.548 -0.316 0.420) 0.760 18.989 ( 18.082 10.440 7.438) 22.165 21.348 ( -2.281 -1.317 -6.037) 6.586 22.729 ( 3.241 1.871 -1.783) 4.146 23.216 ( -9.532 -5.504 0.578) 11.022 ======================= Grid point 332 (64/80) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( -3.628 -2.095 2.542) 4.900 2.645 ( 2.533 1.462 2.460) 3.822 2.656 ( 4.555 2.630 -2.773) 5.946 2.743 ( -2.858 -1.650 -0.984) 3.443 2.800 ( -0.455 -0.263 2.237) 2.298 2.851 ( -0.025 -0.014 0.462) 0.463 2.869 ( -0.950 -0.549 -0.104) 1.102 3.012 ( 0.434 0.250 2.937) 2.979 4.033 ( -3.100 -1.790 10.606) 11.194 4.315 ( 1.393 0.805 -1.040) 1.916 4.486 ( 7.085 4.091 -12.204) 14.693 4.771 ( -10.953 -6.324 9.565) 15.857 5.029 ( 6.102 3.523 -5.706) 9.067 5.136 ( 0.134 0.077 3.979) 3.982 5.696 ( 10.359 5.980 1.979) 12.124 5.720 ( 19.203 11.087 12.755) 25.581 6.091 ( -16.666 -9.622 -19.926) 27.702 6.419 ( -7.248 -4.184 0.818) 8.409 6.650 ( 0.858 0.496 0.283) 1.031 6.667 ( -4.835 -2.791 -4.946) 7.458 7.576 ( -6.223 -3.593 7.594) 10.455 7.812 ( -2.636 -1.522 13.891) 14.221 8.198 ( 7.614 4.396 -11.814) 14.727 8.273 ( 2.667 1.540 -0.560) 3.130 8.674 ( -3.376 -1.949 -14.737) 15.244 9.154 ( -2.519 -1.454 16.028) 16.290 9.483 ( -0.553 -0.319 12.587) 12.603 9.616 ( 12.100 6.986 -3.007) 14.292 9.709 ( 6.656 3.843 -9.811) 12.463 9.970 ( -10.881 -6.282 -9.805) 15.937 10.571 ( -12.799 -7.390 0.018) 14.779 10.767 ( 9.720 5.612 -3.063) 11.634 11.068 ( 1.206 0.696 -0.006) 1.393 12.536 ( 1.054 0.608 -1.115) 1.651 12.718 ( -1.095 -0.632 -1.078) 1.662 12.908 ( 0.562 0.324 -0.702) 0.956 14.358 ( -1.309 -0.756 2.207) 2.675 14.481 ( -0.162 -0.094 -3.422) 3.427 16.356 ( -1.377 -0.795 4.206) 4.497 17.193 ( 0.774 0.447 -1.466) 1.717 18.516 ( 0.145 0.083 0.064) 0.179 19.227 ( 2.049 1.183 4.271) 4.882 21.314 ( -0.352 -0.203 -6.137) 6.150 22.796 ( -0.403 -0.233 -0.248) 0.527 23.061 ( -0.587 -0.339 0.976) 1.188 ======================= Grid point 334 (65/80) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( -8.769 -5.063 4.939) 11.266 2.564 ( -5.866 -3.387 1.171) 6.874 2.681 ( -1.271 -0.734 -5.845) 6.026 2.707 ( -6.822 -3.939 2.523) 8.272 2.827 ( 6.425 3.710 2.523) 7.837 2.919 ( 5.841 3.372 -0.489) 6.762 2.968 ( 7.296 4.213 1.165) 8.505 3.089 ( 4.560 2.632 2.809) 5.967 3.902 ( -7.317 -4.224 10.007) 13.097 4.280 ( -10.155 -5.863 7.407) 13.870 4.493 ( -5.908 -3.411 0.488) 6.839 4.659 ( 6.926 3.999 -18.493) 20.148 4.985 ( -12.328 -7.117 1.907) 14.362 5.085 ( -2.483 -1.434 -1.248) 3.127 5.563 ( -20.278 -11.707 -17.296) 29.110 5.624 ( -22.406 -12.936 -21.238) 33.472 6.124 ( 13.725 7.924 11.673) 19.683 6.320 ( -4.067 -2.348 12.754) 13.591 6.575 ( -2.414 -1.394 5.223) 5.920 6.673 ( 2.135 1.233 -1.140) 2.717 7.309 ( -15.743 -9.089 14.328) 23.147 7.767 ( 0.085 0.049 13.610) 13.610 8.264 ( -4.171 -2.408 -0.137) 4.818 8.450 ( 13.376 7.723 -22.005) 26.884 8.664 ( 1.978 1.142 -2.197) 3.169 9.117 ( -1.745 -1.008 8.035) 8.284 9.482 ( -24.031 -13.874 -7.435) 28.727 9.527 ( 3.848 2.222 4.483) 6.312 9.826 ( 0.832 0.480 -9.149) 9.199 9.867 ( 5.818 3.359 0.395) 6.729 10.083 ( -19.380 -11.189 0.318) 22.380 11.136 ( 15.275 8.819 -2.238) 17.780 11.217 ( 9.544 5.510 -1.146) 11.080 12.450 ( -7.311 -4.221 -3.158) 9.013 12.747 ( 2.627 1.517 1.048) 3.209 12.879 ( -3.113 -1.797 -1.691) 3.973 14.336 ( -0.518 -0.299 4.167) 4.210 14.549 ( 5.711 3.297 -3.017) 7.252 16.466 ( 10.780 6.224 7.343) 14.452 17.204 ( -0.039 -0.023 -2.402) 2.403 18.529 ( 1.081 0.624 -0.400) 1.311 19.081 ( -14.280 -8.244 -0.918) 16.514 21.330 ( 1.341 0.774 -4.493) 4.752 22.708 ( -4.009 -2.314 0.284) 4.637 23.198 ( 9.188 5.304 2.153) 10.825 ======================= Grid point 335 (66/80) ======================= q-point: (-0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -9.484 -5.475 8.436) 13.823 2.426 ( -6.194 -3.576 6.489) 9.658 2.525 ( -8.380 -4.838 -1.833) 9.848 2.627 ( -3.191 -1.842 -8.141) 8.936 2.977 ( 5.230 3.020 3.715) 7.090 3.066 ( 6.498 3.751 -0.819) 7.547 3.140 ( 7.167 4.138 1.609) 8.430 3.188 ( 3.817 2.204 3.247) 5.475 3.734 ( -6.674 -3.853 8.709) 11.630 3.887 ( -19.284 -11.134 11.744) 25.174 4.474 ( -1.029 -0.594 -7.256) 7.353 4.634 ( -16.277 -9.397 -0.324) 18.797 4.758 ( -2.166 -1.250 -15.960) 16.155 4.819 ( -22.706 -13.109 -10.769) 28.344 4.973 ( -24.701 -14.261 -17.146) 33.279 5.201 ( -9.729 -5.617 -7.346) 13.423 6.145 ( -11.634 -6.717 13.224) 18.851 6.272 ( -1.263 -0.729 9.451) 9.563 6.500 ( -3.744 -2.161 4.116) 5.969 6.806 ( 8.759 5.057 -3.337) 10.650 6.903 ( -18.408 -10.628 15.737) 26.447 7.785 ( -0.922 -0.532 1.863) 2.146 8.086 ( -10.317 -5.956 4.598) 12.769 8.499 ( -23.748 -13.711 -5.127) 27.897 8.820 ( 10.057 5.807 -22.797) 25.584 8.940 ( 1.151 0.664 7.976) 8.086 9.229 ( 5.399 3.117 9.869) 11.673 9.467 ( -18.319 -10.577 -1.889) 21.238 9.658 ( 3.657 2.112 9.673) 10.554 9.991 ( 4.773 2.755 -3.042) 6.295 10.010 ( 3.609 2.084 -17.233) 17.730 11.429 ( 10.084 5.822 -0.192) 11.645 11.433 ( 8.485 4.899 -0.523) 9.812 12.243 ( -10.156 -5.864 -3.127) 12.137 12.746 ( -6.349 -3.666 -2.983) 7.915 12.838 ( 3.631 2.096 2.276) 4.770 14.337 ( 0.597 0.345 4.143) 4.200 14.710 ( 7.097 4.098 -2.840) 8.673 16.833 ( 20.282 11.710 10.672) 25.737 17.187 ( -1.420 -0.820 -1.828) 2.456 18.564 ( 1.834 1.059 -1.054) 2.366 18.611 ( -24.948 -14.404 -6.740) 29.585 21.353 ( 0.176 0.102 -1.503) 1.517 22.672 ( 0.842 0.486 -0.305) 1.019 23.407 ( 8.275 4.778 2.543) 9.888 ======================= Grid point 336 (67/80) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -8.291 -4.787 12.711) 15.913 2.237 ( -10.768 -6.217 11.440) 16.896 2.378 ( -3.524 -2.034 -6.773) 7.901 2.540 ( -4.215 -2.433 -10.314) 11.404 2.985 ( -4.200 -2.425 4.208) 6.420 3.232 ( 7.364 4.252 -0.839) 8.545 3.272 ( 3.656 2.111 4.150) 5.920 3.286 ( 5.265 3.040 1.764) 6.331 3.473 ( -15.578 -8.994 6.327) 19.068 3.586 ( -6.707 -3.872 9.780) 12.475 4.110 ( -29.052 -16.773 -15.597) 36.995 4.126 ( -30.773 -17.767 -14.135) 38.241 4.420 ( -6.763 -3.905 6.849) 10.387 4.465 ( -6.260 -3.614 -2.076) 7.521 4.858 ( 0.192 0.111 -12.795) 12.797 5.103 ( -0.716 -0.414 -4.273) 4.352 5.775 ( -19.631 -11.334 8.678) 24.272 6.141 ( -8.167 -4.715 7.124) 11.819 6.425 ( -3.888 -2.245 -5.487) 7.089 6.509 ( -15.174 -8.761 13.351) 22.028 6.935 ( -0.445 -0.257 -6.055) 6.077 7.414 ( -35.760 -20.646 -6.710) 41.834 7.902 ( -2.172 -1.254 11.967) 12.227 8.059 ( -1.188 -0.686 -5.686) 5.850 8.796 ( -6.470 -3.736 12.979) 14.976 9.081 ( -14.436 -8.334 3.041) 16.944 9.298 ( 19.094 11.024 -10.387) 24.372 9.520 ( 16.967 9.796 4.681) 20.144 9.757 ( 3.817 2.204 1.356) 4.612 10.083 ( 2.459 1.420 -15.156) 15.420 10.084 ( 3.181 1.836 -2.084) 4.223 11.594 ( 5.385 3.109 0.000) 6.218 11.607 ( 5.597 3.231 0.930) 6.529 12.007 ( -9.851 -5.688 -2.755) 11.704 12.547 ( -10.341 -5.971 -2.070) 12.119 12.983 ( 9.076 5.240 2.119) 10.692 14.360 ( 1.349 0.779 2.542) 2.981 14.808 ( -0.185 -0.107 -3.421) 3.428 17.144 ( -2.104 -1.215 -0.776) 2.551 17.302 ( 14.289 8.250 12.484) 20.690 18.086 ( -13.050 -7.534 -9.350) 17.734 18.607 ( 1.704 0.984 -1.153) 2.281 21.315 ( -3.982 -2.299 0.325) 4.609 22.724 ( 2.949 1.703 -1.704) 3.808 23.563 ( 5.210 3.008 2.078) 6.365 ======================= Grid point 337 (68/80) ======================= q-point: (-0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -4.714 -2.721 15.793) 16.704 1.963 ( -11.854 -6.844 11.696) 18.004 2.347 ( 0.498 0.288 -6.987) 7.011 2.445 ( -3.734 -2.156 -11.141) 11.946 2.854 ( -5.662 -3.269 4.631) 8.012 3.201 ( -6.991 -4.036 -2.418) 8.427 3.342 ( 1.631 0.941 5.969) 6.259 3.376 ( 4.619 2.667 0.427) 5.351 3.384 ( 2.418 1.396 1.215) 3.045 3.428 ( -12.961 -7.483 -6.714) 16.403 3.496 ( -21.336 -12.318 -13.610) 28.146 3.521 ( -10.401 -6.005 4.144) 12.705 4.316 ( -5.940 -3.429 1.768) 7.083 4.365 ( -2.789 -1.610 12.887) 13.283 4.813 ( -3.996 -2.307 -9.064) 10.171 5.112 ( 0.474 0.273 -3.522) 3.564 5.315 ( -17.288 -9.981 5.154) 20.617 5.988 ( -3.422 -1.975 5.178) 6.513 6.206 ( -11.178 -6.454 9.969) 16.310 6.240 ( -13.172 -7.605 -11.731) 19.208 6.663 ( -20.602 -11.894 -10.401) 25.963 6.810 ( -7.073 -4.084 -6.480) 10.425 8.022 ( 10.431 6.022 15.380) 19.535 8.214 ( 11.438 6.604 -3.368) 13.630 8.585 ( -11.289 -6.517 16.262) 20.841 8.781 ( -12.232 -7.062 1.574) 14.212 9.693 ( 13.422 7.749 -1.823) 15.605 9.824 ( 2.012 1.161 -0.505) 2.377 9.902 ( 14.628 8.445 -4.414) 17.458 10.118 ( 0.504 0.291 -11.656) 11.671 10.137 ( 1.544 0.891 0.924) 2.008 11.683 ( 2.526 1.459 0.191) 2.923 11.697 ( 2.389 1.379 1.397) 3.092 11.815 ( -6.262 -3.616 -2.531) 7.661 12.299 ( -10.026 -5.789 -0.759) 11.602 13.257 ( 13.899 8.024 2.493) 16.241 14.393 ( 1.407 0.812 0.295) 1.651 14.655 ( -12.446 -7.186 -3.734) 14.848 17.101 ( -1.442 -0.832 -0.287) 1.689 17.225 ( -11.182 -6.456 1.110) 12.959 18.313 ( 21.949 12.672 1.826) 25.410 18.636 ( 0.685 0.395 -0.279) 0.839 21.166 ( -8.185 -4.726 0.847) 9.489 22.782 ( 1.810 1.045 -2.891) 3.568 23.648 ( 2.225 1.284 1.402) 2.926 ======================= Grid point 339 (69/80) ======================= q-point: ( 0.10 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 9.480 7.019 12.172) 16.950 2.134 ( 3.581 12.861 9.554) 16.417 2.371 ( 2.225 1.337 -5.200) 5.812 2.492 ( 0.231 4.771 -9.512) 10.644 2.969 ( 4.657 6.153 3.040) 8.294 3.251 ( -5.523 -5.642 3.361) 8.581 3.287 ( -1.909 -5.984 0.987) 6.358 3.352 ( -1.055 -3.586 1.401) 3.992 3.487 ( 17.153 12.554 0.999) 21.280 3.544 ( 4.908 7.034 9.102) 12.506 3.829 ( 9.284 28.499 -14.918) 33.480 3.925 ( 13.457 30.943 -9.410) 35.030 4.370 ( -0.459 3.982 9.331) 10.155 4.466 ( 5.340 4.718 6.581) 9.700 4.677 ( -9.304 -1.642 -11.160) 14.622 5.282 ( -4.479 14.459 -0.762) 15.156 5.521 ( 18.189 4.926 1.794) 18.929 6.242 ( 13.877 15.521 3.043) 21.041 6.335 ( 4.792 5.663 2.964) 7.988 6.479 ( 7.455 15.280 -1.746) 17.091 6.912 ( 6.404 7.306 -7.226) 12.108 7.178 ( 18.722 32.020 -7.623) 37.867 7.867 ( -5.596 -7.852 10.398) 14.180 8.114 ( 1.140 -0.281 -1.737) 2.096 8.771 ( 6.393 8.841 15.677) 19.100 8.836 ( -8.908 8.924 10.249) 16.249 9.411 ( -8.925 -16.003 -6.420) 19.416 9.727 ( 1.896 -12.877 4.356) 13.726 9.846 ( 1.558 -7.635 -8.572) 11.584 9.992 ( -7.833 -4.579 -11.290) 14.484 10.137 ( -1.261 1.335 -4.223) 4.605 11.615 ( -3.333 -4.520 0.644) 5.652 11.632 ( -3.141 -4.977 1.382) 6.046 11.954 ( 5.514 9.452 -2.551) 11.236 12.473 ( 5.541 10.511 -1.223) 11.945 13.038 ( -6.620 -10.503 2.696) 12.704 14.399 ( 1.835 -2.456 -1.080) 3.250 14.797 ( 2.291 4.876 -3.259) 6.296 17.052 ( -3.986 -7.324 0.262) 8.343 17.541 ( 18.719 15.885 4.936) 25.042 17.926 ( -17.956 -11.774 -1.223) 21.507 18.600 ( -2.078 -0.694 0.663) 2.289 21.304 ( 4.790 5.566 -1.148) 7.432 22.745 ( -1.219 -3.012 -2.572) 4.144 23.596 ( -2.182 -4.354 1.581) 5.120 ======================= Grid point 340 (70/80) ======================= q-point: ( 0.20 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 9.361 7.572 5.949) 13.430 2.323 ( 5.435 8.556 6.428) 12.002 2.443 ( 3.504 2.503 -2.534) 4.997 2.555 ( 2.037 4.876 -5.018) 7.288 3.074 ( -6.255 -4.850 1.288) 8.019 3.084 ( 0.854 0.560 1.786) 2.057 3.176 ( -3.321 -6.503 1.140) 7.390 3.271 ( -4.473 -2.689 1.315) 5.383 3.676 ( 6.475 -0.270 6.328) 9.058 4.008 ( 20.722 18.556 -4.744) 28.218 4.341 ( 9.105 12.581 1.223) 15.578 4.354 ( 11.604 20.474 -4.201) 23.905 4.508 ( 7.412 11.420 -0.315) 13.619 4.560 ( 0.449 16.351 7.850) 18.144 4.660 ( 7.707 8.535 -5.230) 12.633 5.293 ( -8.352 16.612 3.421) 18.906 5.961 ( 26.497 -1.719 -5.301) 27.076 6.425 ( 5.094 -3.155 4.894) 7.737 6.644 ( 6.093 21.305 -2.827) 22.339 6.736 ( 2.571 15.763 1.171) 16.014 7.121 ( 13.653 0.593 -11.420) 17.809 7.671 ( -2.179 -5.612 2.656) 6.580 7.774 ( 17.744 6.249 -1.659) 18.885 8.388 ( 13.360 28.340 4.169) 31.608 8.594 ( -18.431 2.095 14.896) 23.790 9.027 ( 11.769 3.303 16.080) 20.199 9.185 ( -2.486 -7.009 -3.346) 8.155 9.623 ( -10.726 -9.860 -6.171) 15.823 9.676 ( -1.128 -7.093 -3.769) 8.111 9.919 ( 3.478 -3.928 -12.297) 13.370 10.126 ( -2.122 3.473 -8.424) 9.356 11.479 ( -6.809 -8.354 1.738) 10.916 11.480 ( -6.411 -6.792 1.171) 9.413 12.166 ( 7.110 10.036 -2.051) 12.469 12.659 ( 5.635 6.342 -0.927) 8.534 12.873 ( -3.601 -4.476 1.938) 6.063 14.396 ( 0.905 -2.885 -2.276) 3.784 14.792 ( -3.892 -2.060 -3.490) 5.619 16.771 ( -6.658 -28.702 0.521) 29.469 17.602 ( -16.382 10.309 2.057) 19.465 18.121 ( 23.901 18.222 4.888) 30.450 18.574 ( -0.654 2.117 0.832) 2.367 21.397 ( 1.488 1.815 -3.767) 4.438 22.691 ( -0.915 -3.218 -2.583) 4.227 23.479 ( -5.018 -6.693 1.375) 8.477 ======================= Grid point 341 (71/80) ======================= q-point: ( 0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 5.483 5.777 -0.277) 7.969 2.488 ( 6.238 4.438 4.829) 9.051 2.528 ( 3.213 3.001 -0.508) 4.426 2.671 ( 4.888 5.583 0.318) 7.427 2.899 ( -5.117 -6.442 0.578) 8.247 3.005 ( -6.782 -4.702 -0.396) 8.262 3.071 ( -5.652 -1.795 0.433) 5.946 3.155 ( -5.733 -2.244 2.259) 6.558 3.758 ( 9.939 -9.933 3.242) 14.421 4.408 ( -0.866 8.121 0.582) 8.188 4.468 ( 3.401 16.895 0.345) 17.238 4.644 ( 4.898 20.075 -2.587) 20.825 4.803 ( 12.925 8.863 -1.445) 15.739 4.942 ( 19.008 17.893 6.694) 26.949 5.069 ( 15.666 15.667 4.663) 22.641 5.323 ( -6.766 15.769 8.804) 19.286 6.299 ( 12.681 -6.801 -12.477) 19.046 6.478 ( 8.175 -2.225 5.164) 9.922 6.762 ( -9.845 6.729 -11.334) 16.452 6.885 ( -5.898 22.521 -0.428) 23.284 7.394 ( 16.796 -1.762 -13.758) 21.783 7.557 ( 3.249 -15.145 9.491) 18.166 8.070 ( 8.009 3.250 3.816) 9.448 8.349 ( -8.884 2.441 8.109) 12.273 8.939 ( 8.362 19.763 -3.001) 21.668 9.000 ( 2.630 -4.878 8.928) 10.509 9.309 ( -7.094 -4.205 2.313) 8.565 9.418 ( 10.958 10.973 -0.406) 15.513 9.616 ( -1.660 -3.352 4.317) 5.712 9.978 ( 6.869 -3.344 -9.370) 12.090 10.177 ( 4.458 6.143 -16.964) 18.585 11.206 ( -11.681 -13.700 1.916) 18.105 11.276 ( -8.720 -7.966 2.013) 11.982 12.378 ( 6.110 8.647 -1.166) 10.652 12.775 ( 0.921 1.064 -1.176) 1.834 12.818 ( 1.775 -0.277 0.877) 2.000 14.374 ( 0.177 -3.366 -1.529) 3.701 14.667 ( -7.374 -0.773 -3.690) 8.281 16.361 ( -2.725 -32.283 0.157) 32.398 17.500 ( -14.354 19.679 2.284) 24.465 18.466 ( 5.241 -3.795 1.956) 6.759 18.805 ( 16.542 16.676 5.451) 24.113 21.402 ( -2.454 1.915 -5.475) 6.298 22.674 ( 2.551 -1.881 -2.236) 3.879 23.291 ( -7.492 -8.744 0.862) 11.547 ======================= Grid point 342 (72/80) ======================= q-point: ( 0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 3.818 0.805 -1.960) 4.366 2.568 ( 2.362 -0.298 3.601) 4.317 2.656 ( 3.850 6.828 0.799) 7.879 2.765 ( -0.544 -2.722 -0.164) 2.780 2.809 ( -0.124 0.396 1.698) 1.748 2.861 ( -2.514 -1.353 0.092) 2.857 2.940 ( -7.185 0.399 -0.692) 7.229 3.042 ( -4.128 -1.559 3.071) 5.376 3.816 ( 10.262 -14.602 3.596) 18.206 4.452 ( -2.042 5.855 0.854) 6.260 4.574 ( -6.758 19.975 -0.893) 21.106 4.958 ( 0.727 14.752 -3.268) 15.127 5.076 ( 2.327 5.243 2.390) 6.215 5.111 ( -3.833 10.312 -1.304) 11.079 5.513 ( 11.534 9.332 6.710) 16.283 5.550 ( 19.855 17.085 18.051) 31.811 6.291 ( -5.337 -1.839 -11.343) 12.670 6.501 ( -11.328 -5.397 -10.543) 16.389 6.638 ( 0.297 -2.118 -3.746) 4.313 6.940 ( -13.011 21.869 0.381) 25.450 7.430 ( 2.624 -21.043 14.664) 25.782 7.624 ( 16.864 -10.683 -12.955) 23.798 8.157 ( 2.468 3.917 -4.188) 6.243 8.302 ( -3.473 2.294 9.564) 10.430 8.839 ( -11.216 4.185 -17.648) 21.326 9.140 ( 5.733 -1.431 18.037) 18.980 9.399 ( 7.797 3.360 -0.679) 8.517 9.548 ( -3.022 1.185 10.930) 11.402 9.728 ( 6.697 14.081 -5.142) 16.418 10.047 ( 0.269 -0.142 -11.090) 11.094 10.432 ( 17.005 4.207 -9.671) 20.010 10.812 ( -14.700 -17.256 2.563) 22.812 11.066 ( -4.366 -6.415 1.092) 7.836 12.536 ( 3.067 6.284 -0.350) 7.001 12.734 ( -2.465 -2.022 -1.850) 3.686 12.882 ( 2.660 0.275 -0.171) 2.680 14.339 ( 0.016 -3.457 0.508) 3.494 14.565 ( -5.630 4.061 -3.235) 7.659 16.092 ( 7.141 -27.512 0.634) 28.430 17.472 ( -12.463 20.695 1.922) 24.234 18.477 ( 2.157 -3.856 0.602) 4.459 19.165 ( 8.779 6.583 5.533) 12.289 21.374 ( -3.591 3.973 -6.329) 8.291 22.742 ( 5.436 -0.413 -0.961) 5.536 23.076 ( -5.689 -8.147 0.586) 9.954 ======================= Grid point 343 (73/80) ======================= q-point: (-0.50 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( -5.741 -3.260 2.957) 7.234 2.617 ( -0.579 -2.179 -0.227) 2.266 2.690 ( -3.285 -0.219 -2.428) 4.091 2.751 ( 2.829 -0.338 1.282) 3.125 2.801 ( -2.926 0.726 2.108) 3.678 2.863 ( 2.723 1.262 -0.192) 3.007 2.919 ( 2.571 5.959 1.195) 6.599 3.046 ( 3.565 2.621 2.781) 5.226 3.808 ( 5.716 -14.814 4.408) 16.479 4.457 ( -5.621 8.373 0.059) 10.084 4.621 ( -8.296 6.667 -1.107) 10.700 4.806 ( -17.159 8.995 5.248) 20.072 5.053 ( -4.712 -1.876 -0.441) 5.091 5.238 ( -3.810 9.990 -6.686) 12.611 5.670 ( -2.792 -1.687 -8.020) 8.658 5.969 ( -25.291 -5.484 -22.447) 34.257 6.021 ( 12.063 15.980 13.217) 23.991 6.311 ( -2.489 -5.445 9.024) 10.829 6.571 ( -1.336 -5.959 2.202) 6.492 6.918 ( -13.222 20.927 3.051) 24.942 7.258 ( 1.729 -19.326 17.208) 25.934 7.751 ( 8.139 -8.779 -10.079) 15.650 8.203 ( -2.276 -3.026 7.897) 8.758 8.343 ( 8.433 7.484 -11.630) 16.199 8.711 ( -6.273 1.859 -4.927) 8.191 9.243 ( -3.276 11.196 10.054) 15.400 9.481 ( 4.936 -2.618 -1.826) 5.878 9.563 ( 6.048 -4.925 -2.436) 8.171 9.765 ( -16.296 -7.973 -6.227) 19.181 9.992 ( -2.285 11.568 -4.567) 12.645 10.294 ( -19.179 -16.643 3.059) 25.577 10.862 ( 21.781 1.802 -2.506) 21.999 11.094 ( 9.248 1.614 -1.721) 9.544 12.556 ( -6.358 1.040 -2.516) 6.916 12.711 ( 2.315 0.276 0.599) 2.407 12.894 ( -0.641 -1.700 -1.332) 2.253 14.316 ( 0.845 -2.249 2.604) 3.543 14.562 ( -1.058 6.908 -2.928) 7.577 16.078 ( 18.590 -19.820 2.098) 27.255 17.474 ( -11.314 20.561 1.581) 23.521 18.479 ( 2.601 -3.771 0.391) 4.598 19.203 ( -6.392 -3.311 2.143) 7.511 21.368 ( -2.318 5.027 -5.912) 8.099 22.735 ( -3.222 -5.151 -0.094) 6.077 23.067 ( 9.145 0.686 1.391) 9.276 ======================= Grid point 344 (74/80) ======================= q-point: (-0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -9.638 -0.898 6.095) 11.439 2.510 ( -6.743 -2.161 3.284) 7.805 2.605 ( -5.073 -4.597 -3.933) 7.896 2.676 ( -5.498 -0.969 -1.718) 5.841 2.892 ( 8.418 2.136 1.489) 8.812 2.995 ( 6.418 4.038 0.236) 7.586 3.050 ( 5.200 3.918 2.114) 6.846 3.153 ( 4.526 3.443 2.785) 6.332 3.731 ( 0.671 -10.227 5.458) 11.612 4.256 ( -26.092 3.984 12.130) 29.048 4.509 ( -2.202 3.507 -6.257) 7.504 4.700 ( -5.137 -5.615 -0.187) 7.612 4.871 ( -13.837 1.116 -8.474) 16.264 5.110 ( -17.793 -4.028 -10.118) 20.861 5.308 ( -28.056 -13.091 -15.765) 34.742 5.516 ( -19.418 7.806 -13.083) 24.681 6.060 ( -4.906 -12.462 10.778) 17.192 6.441 ( 3.605 2.257 9.596) 10.496 6.508 ( 0.508 7.419 9.515) 12.076 6.905 ( -9.694 16.035 0.734) 18.752 7.078 ( -8.617 -8.722 13.378) 18.147 7.752 ( 2.411 -5.844 -4.569) 7.800 8.093 ( -5.499 -9.419 4.302) 11.724 8.628 ( 14.344 6.810 -19.748) 25.340 8.694 ( 0.563 4.075 9.318) 10.186 9.167 ( -23.262 -15.614 0.523) 28.021 9.229 ( -10.925 7.827 4.556) 14.191 9.578 ( 1.003 -4.662 -10.862) 11.862 9.650 ( 3.476 -1.808 5.477) 6.734 9.848 ( -7.958 -8.849 0.525) 11.912 10.090 ( 0.016 7.481 -9.272) 11.914 11.228 ( 17.379 1.827 -0.326) 17.478 11.308 ( 10.904 2.715 -1.084) 11.290 12.394 ( -10.914 -1.547 -3.027) 11.431 12.767 ( 2.128 0.480 0.561) 2.252 12.831 ( -3.142 -2.475 -1.021) 4.128 14.323 ( 1.286 -0.292 3.173) 3.436 14.659 ( 4.108 6.198 -2.818) 7.952 16.327 ( 27.697 -11.756 3.539) 30.296 17.486 ( -10.794 20.136 3.104) 23.057 18.487 ( 2.775 -5.359 -0.147) 6.036 18.898 ( -20.130 -8.865 -2.758) 22.167 21.382 ( -1.479 3.607 -3.758) 5.415 22.654 ( -0.115 -2.579 -0.281) 2.597 23.276 ( 11.150 2.633 2.195) 11.665 ======================= Grid point 345 (75/80) ======================= q-point: (-0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -11.812 1.946 9.559) 15.319 2.362 ( -8.670 -3.021 9.527) 13.231 2.446 ( -6.502 -2.405 -6.339) 9.394 2.586 ( -3.981 -2.088 -7.266) 8.544 3.040 ( 0.762 3.239 3.834) 5.076 3.110 ( 6.869 0.052 -0.217) 6.873 3.167 ( 6.697 0.349 1.950) 6.983 3.262 ( 4.176 3.151 2.329) 5.726 3.650 ( -3.044 -2.856 7.598) 8.669 3.833 ( -26.268 5.187 8.260) 28.020 4.423 ( -11.314 -5.430 -1.787) 12.676 4.468 ( -26.498 -9.405 -12.760) 30.878 4.573 ( -12.150 -8.572 -7.947) 16.860 4.646 ( -18.808 -1.993 -5.609) 19.728 4.748 ( -12.831 -10.274 -7.004) 17.868 5.407 ( -11.793 17.168 -8.637) 22.548 5.773 ( -9.351 -17.729 10.634) 22.690 6.400 ( -0.170 -3.678 5.884) 6.941 6.537 ( -19.197 14.759 5.855) 24.913 6.780 ( -17.447 -1.692 8.100) 19.310 6.954 ( 0.381 6.641 -4.058) 7.792 7.735 ( -8.322 -3.756 -4.143) 10.026 7.792 ( -5.037 -14.949 -0.749) 15.793 8.407 ( -31.899 0.217 1.162) 31.921 8.895 ( -2.994 4.143 6.695) 8.424 8.924 ( 13.347 -10.898 5.639) 18.131 9.157 ( 3.023 -2.084 -0.636) 3.727 9.484 ( 0.380 9.181 1.126) 9.257 9.727 ( 4.609 2.452 -0.903) 5.298 9.885 ( 9.349 -4.374 -12.881) 16.506 10.139 ( -0.408 3.049 -7.229) 7.857 11.486 ( 10.883 1.050 0.746) 10.959 11.494 ( 8.481 0.767 0.043) 8.516 12.171 ( -12.510 -1.591 -2.694) 12.895 12.672 ( -8.406 -2.891 -2.163) 9.149 12.873 ( 6.204 1.011 2.146) 6.642 14.353 ( 1.390 1.584 1.703) 2.709 14.788 ( 4.049 2.716 -3.005) 5.727 16.746 ( 28.234 -5.818 3.139) 28.997 17.524 ( -6.636 19.987 7.678) 22.415 18.258 ( -20.859 -18.064 -6.498) 28.348 18.595 ( -2.145 -0.142 -1.154) 2.440 21.374 ( -2.802 1.549 -1.615) 3.586 22.678 ( 3.351 0.350 -1.377) 3.640 23.471 ( 8.407 1.781 2.133) 8.854 ======================= Grid point 350 (76/80) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 7.704 5.684 6.491) 11.567 2.471 ( 1.592 6.188 2.877) 7.008 2.533 ( 1.480 6.474 -4.844) 8.220 2.662 ( 3.061 5.898 -0.505) 6.665 2.911 ( -4.915 -8.645 0.794) 9.977 3.037 ( -3.716 -6.718 0.281) 7.683 3.122 ( 0.967 -0.516 2.664) 2.880 3.197 ( -2.405 -4.634 2.111) 5.631 3.597 ( -3.059 -5.222 2.719) 6.635 4.408 ( 21.671 20.090 7.027) 30.375 4.539 ( -1.919 11.133 1.518) 11.399 4.608 ( 9.007 4.548 -3.979) 10.846 4.873 ( 6.592 17.919 3.866) 19.481 4.942 ( 4.339 27.594 -9.992) 29.666 5.083 ( 6.461 25.660 -8.421) 27.769 5.642 ( -3.667 16.907 1.831) 17.397 5.963 ( 17.816 2.923 -2.990) 18.300 6.351 ( -0.117 -2.606 5.951) 6.497 6.922 ( 18.761 -11.960 5.366) 22.887 6.952 ( -1.950 5.275 6.913) 8.911 7.120 ( 8.360 14.173 -4.053) 16.947 7.570 ( -9.725 -1.653 -9.051) 13.388 7.990 ( 6.315 11.569 -0.390) 13.186 8.565 ( -15.084 -2.419 4.159) 15.833 8.823 ( 7.733 -0.762 14.777) 16.695 9.033 ( 7.552 10.981 0.538) 13.338 9.296 ( 8.438 15.068 -3.508) 17.623 9.456 ( -4.852 -4.057 -8.220) 10.372 9.624 ( -4.419 3.122 3.546) 6.469 9.827 ( 5.597 -4.901 -7.430) 10.515 10.175 ( 2.126 1.368 -9.669) 9.994 11.240 ( -9.456 -15.476 0.842) 18.156 11.322 ( -6.549 -9.387 0.441) 11.454 12.377 ( 5.496 10.441 -2.156) 11.994 12.767 ( 2.169 3.793 -1.055) 4.494 12.804 ( -1.353 -2.050 0.899) 2.615 14.336 ( 0.148 -2.838 0.336) 2.862 14.735 ( -1.327 -2.838 -3.162) 4.451 16.196 ( -14.710 -26.980 0.711) 30.738 17.765 ( 5.422 5.858 5.407) 9.641 18.365 ( -0.246 3.396 1.175) 3.602 18.778 ( 7.631 18.581 -0.265) 20.089 21.433 ( 1.830 1.934 -4.389) 5.133 22.630 ( -0.492 -2.075 -1.582) 2.656 23.307 ( -5.513 -10.449 1.568) 11.918 ======================= Grid point 351 (77/80) ======================= q-point: ( 0.30 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 4.793 2.551 3.184) 6.294 2.520 ( 0.561 1.458 -1.653) 2.274 2.660 ( 3.796 7.328 -0.085) 8.253 2.745 ( -1.617 -4.089 0.421) 4.417 2.806 ( 2.212 3.410 1.843) 4.463 2.894 ( -4.609 -5.803 -0.028) 7.410 3.084 ( -5.628 1.866 1.329) 6.077 3.095 ( -4.438 -3.406 1.965) 5.930 3.523 ( 5.327 -11.909 1.729) 13.160 4.561 ( -2.394 8.577 0.421) 8.915 4.822 ( 5.653 5.517 -2.599) 8.316 4.940 ( 8.141 19.749 2.920) 21.560 5.156 ( 6.144 19.680 1.178) 20.650 5.280 ( 8.385 16.607 -0.514) 18.611 5.448 ( 8.537 24.250 1.236) 25.738 5.680 ( -12.508 18.980 13.045) 26.208 6.216 ( 8.831 0.078 -7.013) 11.277 6.428 ( 11.199 -4.469 1.263) 12.124 6.802 ( -15.359 -2.798 -10.967) 19.079 7.001 ( 14.491 -27.137 13.385) 33.549 7.327 ( -2.710 3.131 -6.073) 7.351 7.436 ( -3.837 8.684 -5.655) 11.050 8.162 ( 2.915 5.158 0.799) 5.978 8.360 ( -5.407 -1.628 1.948) 5.973 8.961 ( 9.185 -0.403 12.744) 15.714 9.087 ( -10.353 5.566 -18.226) 21.688 9.392 ( 7.437 6.603 9.903) 14.035 9.576 ( -2.734 1.272 -0.371) 3.038 9.744 ( 8.667 14.776 -2.096) 17.258 9.919 ( 9.857 0.341 -1.690) 10.006 10.285 ( 6.961 5.489 -11.776) 14.739 10.852 ( -13.317 -21.695 0.917) 25.472 11.089 ( -7.938 -10.907 0.909) 13.520 12.550 ( 3.670 7.998 -1.023) 8.859 12.763 ( -2.097 -1.105 -0.909) 2.539 12.832 ( 2.781 0.539 -0.491) 2.875 14.305 ( -0.123 -3.161 0.336) 3.181 14.704 ( -3.249 4.914 -3.105) 6.659 15.753 ( -3.475 -27.954 -0.770) 28.180 17.847 ( -6.613 14.553 4.109) 16.505 18.373 ( 3.092 -5.323 1.589) 6.357 19.097 ( 8.553 11.922 3.913) 15.185 21.473 ( -1.177 4.839 -6.155) 7.917 22.644 ( 3.946 -0.377 -1.318) 4.177 23.085 ( -6.656 -11.489 0.756) 13.300 ======================= Grid point 352 (78/80) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -0.939 -1.287 0.381) 1.638 2.590 ( 1.120 1.470 -0.158) 1.854 2.685 ( 1.236 -3.397 0.479) 3.646 2.743 ( -0.011 1.059 0.355) 1.117 2.799 ( 0.628 -0.353 -0.041) 0.721 2.893 ( -1.445 2.035 2.122) 3.276 3.008 ( -2.565 3.426 0.874) 4.368 3.026 ( -1.898 2.876 2.620) 4.329 3.521 ( 8.511 -14.002 1.406) 16.445 4.603 ( -3.046 8.695 -2.940) 9.671 4.859 ( -5.020 2.102 2.229) 5.881 5.118 ( -6.270 11.391 1.808) 13.127 5.316 ( -3.502 8.338 -7.265) 11.601 5.365 ( -17.581 14.953 9.413) 24.926 5.778 ( -0.180 20.930 -5.471) 21.635 5.930 ( 20.280 20.483 20.080) 35.129 6.305 ( -6.269 -9.602 0.837) 11.498 6.333 ( -13.996 -2.195 -11.452) 18.216 6.524 ( -5.532 -8.949 -5.768) 11.998 6.910 ( 9.163 -22.693 20.378) 31.847 7.329 ( 17.563 -17.982 -17.684) 30.734 7.470 ( -15.627 23.564 1.946) 28.342 8.248 ( 1.873 3.702 -6.386) 7.615 8.299 ( 0.061 -1.311 3.287) 3.539 8.884 ( -7.819 2.684 -5.093) 9.709 9.269 ( 9.481 6.387 -3.070) 11.836 9.430 ( -3.299 4.865 -0.176) 5.881 9.550 ( -4.508 -0.295 9.900) 10.882 9.885 ( -2.094 -0.039 -3.630) 4.191 10.181 ( -0.064 12.084 -4.379) 12.854 10.343 ( -1.991 -16.473 -0.823) 16.613 10.523 ( 6.119 -5.527 -1.715) 8.422 10.935 ( 5.547 -6.465 -1.117) 8.592 12.663 ( 1.162 5.951 0.096) 6.064 12.694 ( -4.087 -1.566 -1.970) 4.800 12.867 ( 1.648 -1.797 -0.972) 2.625 14.279 ( 0.645 -2.186 1.257) 2.603 14.708 ( -5.658 9.840 -2.872) 11.709 15.570 ( 13.183 -23.308 -0.946) 26.795 17.858 ( -9.750 16.752 3.749) 19.742 18.372 ( 3.683 -6.454 1.563) 7.593 19.247 ( -0.078 1.924 4.035) 4.471 21.487 ( -3.645 6.200 -6.751) 9.864 22.716 ( 1.056 -2.123 -0.537) 2.432 22.922 ( 3.236 -6.181 0.488) 6.994 ======================= Grid point 354 (79/80) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -5.351 0.822 3.310) 6.345 2.563 ( -1.895 -3.006 -0.955) 3.679 2.674 ( -7.111 -1.005 -1.583) 7.354 2.740 ( 4.610 -0.170 0.979) 4.716 2.805 ( -4.568 -0.104 1.741) 4.890 2.894 ( 7.504 1.101 -0.119) 7.585 3.067 ( 0.627 7.271 2.185) 7.618 3.094 ( 5.165 1.645 2.670) 6.043 3.532 ( 7.640 -10.708 1.040) 13.195 4.615 ( -4.301 5.679 -4.796) 8.588 4.720 ( -12.604 1.571 7.187) 14.594 4.895 ( -24.194 4.541 7.397) 25.704 5.170 ( -16.406 6.910 0.813) 17.821 5.288 ( -7.532 -2.032 -9.620) 12.386 5.671 ( -26.480 -10.271 -12.657) 31.094 5.945 ( -18.920 9.789 -12.575) 24.737 6.085 ( -7.327 -8.577 8.176) 13.932 6.361 ( 0.807 -6.205 5.548) 8.363 6.502 ( 15.384 18.693 14.911) 28.433 6.965 ( 9.296 -6.397 13.553) 17.636 7.362 ( -18.549 14.792 0.514) 23.730 7.493 ( 15.564 -12.303 -16.436) 25.764 8.173 ( -7.222 -1.077 5.710) 9.269 8.433 ( 10.141 -0.153 -7.064) 12.360 8.816 ( -6.632 8.355 2.976) 11.075 9.279 ( -5.540 -8.202 -9.463) 13.694 9.394 ( -2.204 -7.961 0.192) 8.263 9.593 ( 1.887 12.062 -0.892) 12.241 9.651 ( -12.684 -2.725 6.756) 14.627 9.983 ( -15.234 -12.608 -1.975) 19.873 10.193 ( -6.153 7.142 -6.413) 11.401 10.864 ( 25.222 -0.651 -0.399) 25.234 11.109 ( 13.504 -0.309 -1.067) 13.549 12.564 ( -9.038 -0.340 -2.484) 9.380 12.740 ( 2.095 2.432 1.283) 3.457 12.847 ( -1.319 -2.620 -1.747) 3.414 14.290 ( 1.955 -0.233 1.660) 2.576 14.703 ( -2.839 5.385 -2.978) 6.777 15.747 ( 25.545 -10.372 -0.125) 27.570 17.841 ( -9.886 13.166 4.487) 17.065 18.376 ( 3.560 -5.398 1.330) 6.601 19.123 ( -12.915 -3.630 1.632) 13.515 21.470 ( -3.930 3.711 -5.960) 8.046 22.639 ( -2.029 -3.135 -0.712) 3.802 23.080 ( 13.041 0.525 1.240) 13.111 ======================= Grid point 362 (80/80) ======================= q-point: ( 0.30 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 0.456 0.030 -0.175) 0.489 2.597 ( 1.984 4.458 0.057) 4.879 2.656 ( -1.338 -2.742 0.282) 3.064 2.737 ( -1.639 -2.660 0.527) 3.169 2.802 ( -0.115 0.086 -0.508) 0.528 2.910 ( 2.850 4.715 2.650) 6.113 3.014 ( -2.387 -4.047 2.788) 5.463 3.146 ( 2.643 3.664 1.086) 4.647 3.324 ( -4.623 -7.270 0.739) 8.647 4.724 ( 1.339 6.230 -3.299) 7.176 4.828 ( 1.998 -1.698 -2.844) 3.868 5.245 ( 2.405 5.244 6.690) 8.834 5.399 ( 5.446 9.683 -5.491) 12.393 5.678 ( 23.701 18.188 12.292) 32.305 5.936 ( -9.295 19.670 2.658) 21.918 6.053 ( -9.190 16.797 7.079) 20.413 6.254 ( 6.336 -10.310 7.061) 14.011 6.343 ( -2.575 7.419 -3.185) 8.475 6.417 ( 13.977 -25.042 4.041) 28.962 6.721 ( -6.049 -3.883 -4.251) 8.351 7.034 ( -13.980 -17.874 -14.172) 26.754 7.754 ( 7.172 10.400 3.671) 13.155 8.247 ( 0.414 2.921 -1.139) 3.162 8.299 ( -2.453 -3.785 -3.103) 5.474 8.945 ( 0.900 -0.707 -10.806) 10.866 9.275 ( 3.142 9.756 -4.458) 11.177 9.463 ( -2.930 -2.498 4.373) 5.826 9.740 ( 8.940 13.430 -3.255) 16.459 9.776 ( 4.139 2.007 16.404) 17.037 10.066 ( -0.560 3.116 -8.719) 9.275 10.377 ( -12.852 -22.934 -2.597) 26.418 10.474 ( 9.323 13.704 -2.440) 16.753 10.842 ( -8.578 -13.238 -0.707) 15.791 12.668 ( 1.050 2.875 -0.595) 3.118 12.757 ( 1.798 1.103 -0.860) 2.278 12.825 ( -1.280 -1.161 -1.407) 2.228 14.259 ( -0.523 -1.208 1.025) 1.669 14.869 ( 6.157 10.754 -2.647) 12.671 15.274 ( -10.780 -18.848 -1.748) 21.784 18.073 ( 4.609 7.956 3.977) 10.018 18.263 ( -2.965 -5.212 2.456) 6.480 19.259 ( 2.052 4.065 4.042) 6.089 21.561 ( 1.690 2.919 -6.953) 7.728 22.684 ( 2.659 4.527 -0.569) 5.281 22.861 ( -5.596 -9.869 0.242) 11.348 =================== 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 3/31500 10.0 4671.003 4671.003 2946.880 0.000 0.000 -0.000 3/31500 20.0 728.327 728.327 630.385 0.000 0.000 -0.000 3/31500 30.0 208.215 208.215 183.758 0.000 0.000 -0.000 3/31500 40.0 92.881 92.881 81.846 0.000 0.000 -0.000 3/31500 50.0 53.604 53.604 46.941 0.000 0.000 -0.000 3/31500 60.0 36.034 36.034 31.294 0.000 0.000 -0.000 3/31500 70.0 26.691 26.691 22.993 0.000 0.000 -0.000 3/31500 80.0 21.099 21.099 18.054 0.000 0.000 -0.000 3/31500 90.0 17.450 17.450 14.856 0.000 0.000 -0.000 3/31500 100.0 14.906 14.906 12.646 0.000 0.000 -0.000 3/31500 110.0 13.039 13.039 11.035 0.000 0.000 -0.000 3/31500 120.0 11.611 11.611 9.812 0.000 0.000 -0.000 3/31500 130.0 10.483 10.483 8.850 0.000 0.000 -0.000 3/31500 140.0 9.567 9.567 8.073 0.000 0.000 -0.000 3/31500 150.0 8.808 8.808 7.430 0.000 0.000 -0.000 3/31500 160.0 8.167 8.167 6.888 0.000 0.000 -0.000 3/31500 170.0 7.618 7.618 6.425 0.000 0.000 -0.000 3/31500 180.0 7.142 7.142 6.024 0.000 0.000 -0.000 3/31500 190.0 6.724 6.724 5.672 0.000 0.000 -0.000 3/31500 200.0 6.355 6.355 5.361 0.000 0.000 -0.000 3/31500 210.0 6.026 6.026 5.084 0.000 0.000 -0.000 3/31500 220.0 5.730 5.730 4.835 0.000 0.000 -0.000 3/31500 230.0 5.463 5.463 4.610 0.000 0.000 -0.000 3/31500 240.0 5.221 5.221 4.406 0.000 0.000 -0.000 3/31500 250.0 5.000 5.000 4.220 0.000 0.000 -0.000 3/31500 260.0 4.797 4.797 4.049 0.000 0.000 -0.000 3/31500 270.0 4.611 4.611 3.892 0.000 0.000 -0.000 3/31500 280.0 4.439 4.439 3.747 0.000 0.000 -0.000 3/31500 290.0 4.279 4.279 3.613 0.000 0.000 -0.000 3/31500 300.0 4.131 4.131 3.488 0.000 0.000 -0.000 3/31500 310.0 3.993 3.993 3.372 0.000 0.000 -0.000 3/31500 320.0 3.864 3.864 3.263 0.000 0.000 -0.000 3/31500 330.0 3.743 3.743 3.161 0.000 0.000 -0.000 3/31500 340.0 3.630 3.630 3.066 0.000 0.000 -0.000 3/31500 350.0 3.524 3.524 2.976 0.000 0.000 -0.000 3/31500 360.0 3.423 3.423 2.891 0.000 0.000 -0.000 3/31500 370.0 3.329 3.329 2.811 0.000 0.000 -0.000 3/31500 380.0 3.239 3.239 2.736 0.000 0.000 -0.000 3/31500 390.0 3.154 3.154 2.664 0.000 0.000 -0.000 3/31500 400.0 3.074 3.074 2.597 0.000 0.000 -0.000 3/31500 410.0 2.998 2.998 2.532 0.000 0.000 -0.000 3/31500 420.0 2.925 2.925 2.471 0.000 0.000 -0.000 3/31500 430.0 2.856 2.856 2.413 0.000 0.000 -0.000 3/31500 440.0 2.790 2.790 2.357 0.000 0.000 -0.000 3/31500 450.0 2.727 2.727 2.304 0.000 0.000 -0.000 3/31500 460.0 2.667 2.667 2.253 0.000 0.000 -0.000 3/31500 470.0 2.609 2.609 2.205 0.000 0.000 -0.000 3/31500 480.0 2.554 2.554 2.158 0.000 0.000 -0.000 3/31500 490.0 2.502 2.502 2.114 0.000 0.000 -0.000 3/31500 500.0 2.451 2.451 2.071 0.000 0.000 -0.000 3/31500 510.0 2.402 2.402 2.030 0.000 0.000 -0.000 3/31500 520.0 2.356 2.356 1.991 0.000 0.000 -0.000 3/31500 530.0 2.311 2.311 1.953 0.000 0.000 -0.000 3/31500 540.0 2.268 2.268 1.916 0.000 0.000 -0.000 3/31500 550.0 2.226 2.226 1.881 0.000 0.000 -0.000 3/31500 560.0 2.186 2.186 1.847 0.000 0.000 -0.000 3/31500 570.0 2.147 2.147 1.815 0.000 0.000 -0.000 3/31500 580.0 2.110 2.110 1.783 0.000 0.000 -0.000 3/31500 590.0 2.074 2.074 1.753 0.000 0.000 -0.000 3/31500 600.0 2.039 2.039 1.723 0.000 0.000 -0.000 3/31500 610.0 2.006 2.006 1.695 0.000 0.000 -0.000 3/31500 620.0 1.973 1.973 1.667 0.000 0.000 -0.000 3/31500 630.0 1.942 1.942 1.641 0.000 0.000 -0.000 3/31500 640.0 1.911 1.911 1.615 0.000 0.000 -0.000 3/31500 650.0 1.881 1.881 1.590 0.000 0.000 -0.000 3/31500 660.0 1.853 1.853 1.566 0.000 0.000 -0.000 3/31500 670.0 1.825 1.825 1.542 0.000 0.000 -0.000 3/31500 680.0 1.798 1.798 1.520 0.000 0.000 -0.000 3/31500 690.0 1.772 1.772 1.497 0.000 0.000 -0.000 3/31500 700.0 1.746 1.746 1.476 0.000 0.000 -0.000 3/31500 710.0 1.722 1.722 1.455 0.000 0.000 -0.000 3/31500 720.0 1.698 1.698 1.435 0.000 0.000 -0.000 3/31500 730.0 1.674 1.674 1.415 0.000 0.000 -0.000 3/31500 740.0 1.652 1.652 1.396 0.000 0.000 -0.000 3/31500 750.0 1.629 1.629 1.377 0.000 0.000 -0.000 3/31500 760.0 1.608 1.608 1.359 0.000 0.000 -0.000 3/31500 770.0 1.587 1.587 1.341 0.000 0.000 -0.000 3/31500 780.0 1.567 1.567 1.324 0.000 0.000 -0.000 3/31500 790.0 1.547 1.547 1.307 0.000 0.000 -0.000 3/31500 800.0 1.527 1.527 1.291 0.000 0.000 -0.000 3/31500 810.0 1.508 1.508 1.275 0.000 0.000 -0.000 3/31500 820.0 1.490 1.490 1.259 0.000 0.000 -0.000 3/31500 830.0 1.472 1.472 1.244 0.000 0.000 -0.000 3/31500 840.0 1.454 1.454 1.229 0.000 0.000 -0.000 3/31500 850.0 1.437 1.437 1.215 0.000 0.000 -0.000 3/31500 860.0 1.420 1.420 1.201 0.000 0.000 -0.000 3/31500 870.0 1.404 1.404 1.187 0.000 0.000 -0.000 3/31500 880.0 1.388 1.388 1.173 0.000 0.000 -0.000 3/31500 890.0 1.372 1.372 1.160 0.000 0.000 -0.000 3/31500 900.0 1.357 1.357 1.147 0.000 0.000 -0.000 3/31500 910.0 1.342 1.342 1.135 0.000 0.000 -0.000 3/31500 920.0 1.328 1.328 1.122 0.000 0.000 -0.000 3/31500 930.0 1.313 1.313 1.110 0.000 0.000 -0.000 3/31500 940.0 1.299 1.299 1.098 0.000 0.000 -0.000 3/31500 950.0 1.286 1.286 1.087 0.000 0.000 -0.000 3/31500 960.0 1.272 1.272 1.075 0.000 0.000 -0.000 3/31500 970.0 1.259 1.259 1.064 0.000 0.000 -0.000 3/31500 980.0 1.246 1.246 1.053 0.000 0.000 -0.000 3/31500 990.0 1.234 1.234 1.043 0.000 0.000 -0.000 3/31500 1000.0 1.221 1.221 1.032 0.000 0.000 -0.000 3/31500 Thermal conductivity related properties were written into "kappa-m10107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:43:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|