----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:53:34]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.864420010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.864420010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.083741079999999 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.14992392278350 15.999 2 O 0.50000000000000 0.00000000000000 0.85007607721650 15.999 3 O 0.00000000000000 0.50000000000000 0.14992392278350 15.999 4 O 0.00000000000000 0.50000000000000 0.85007607721650 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.72674612198444 208.980 6 Bi 0.50000000000000 0.50000000000000 0.27325387801556 208.980 *7 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.864420010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.864420010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.083741079999999 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.14992392278350 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.85007607721650 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.14992392278350 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.85007607721650 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.72674612198444 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.27325387801556 208.980 > 6 *7 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 7 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.593260030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.593260030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.167482159999999 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.07496196139175 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07496196139175 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07496196139175 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07496196139175 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07496196139175 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07496196139175 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07496196139175 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07496196139175 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07496196139175 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57496196139175 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57496196139175 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57496196139175 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57496196139175 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57496196139175 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57496196139175 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57496196139175 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57496196139175 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57496196139175 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42503803860825 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.42503803860825 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.42503803860825 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.42503803860825 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.42503803860825 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.42503803860825 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.42503803860825 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.42503803860825 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.42503803860825 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.92503803860825 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.92503803860825 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.92503803860825 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.92503803860825 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.92503803860825 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.92503803860825 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.92503803860825 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.92503803860825 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.92503803860825 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.07496196139175 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07496196139175 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07496196139175 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07496196139175 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07496196139175 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07496196139175 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07496196139175 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07496196139175 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07496196139175 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57496196139175 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57496196139175 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57496196139175 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57496196139175 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57496196139175 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57496196139175 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57496196139175 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57496196139175 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57496196139175 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.42503803860825 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.42503803860825 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.42503803860825 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.42503803860825 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.42503803860825 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.42503803860825 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.42503803860825 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.42503803860825 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.42503803860825 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.92503803860825 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.92503803860825 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.92503803860825 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.92503803860825 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.92503803860825 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.92503803860825 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.92503803860825 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.92503803860825 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.92503803860825 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.36337306099222 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.36337306099222 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.36337306099222 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.36337306099222 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.36337306099222 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.36337306099222 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.36337306099222 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.36337306099222 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.36337306099222 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.86337306099222 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.86337306099222 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.86337306099222 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.86337306099222 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.86337306099222 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.86337306099222 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.86337306099222 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.86337306099222 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.86337306099222 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.13662693900778 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.13662693900778 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.13662693900778 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.13662693900778 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.13662693900778 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.13662693900778 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.13662693900778 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.13662693900778 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.13662693900778 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.63662693900778 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.63662693900778 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.63662693900778 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.63662693900778 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.63662693900778 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.63662693900778 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.63662693900778 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.63662693900778 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.63662693900778 208.980 > 6 *109 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 7 110 Dy 0.33333333333333 0.00000000000000 0.00000000000000 162.500 > 7 111 Dy 0.66666666666667 0.00000000000000 0.00000000000000 162.500 > 7 112 Dy 0.00000000000000 0.33333333333333 0.00000000000000 162.500 > 7 113 Dy 0.33333333333333 0.33333333333333 0.00000000000000 162.500 > 7 114 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 7 115 Dy 0.00000000000000 0.66666666666667 0.00000000000000 162.500 > 7 116 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 7 117 Dy 0.66666666666667 0.66666666666667 0.00000000000000 162.500 > 7 118 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 7 119 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 7 120 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 7 121 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 7 122 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 7 123 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 7 124 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 7 125 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 7 126 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 7 *127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 8 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 8 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 8 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 8 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 8 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 8 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 8 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 8 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 8 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 8 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 8 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 8 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 8 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 8 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 8 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 8 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 8 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5289278 0.0000000 0.0000000 0.0000000 6.5289278 0.0000000 0.0000000 0.0000000 5.7029094 -------------------------- Born effective charges -------------------------- 1 O -2.1644207 0.0000000 0.0000000 0.0000000 -3.8627867 0.0000000 0.0000000 0.0000000 -2.2775752 2 O -2.1644207 0.0000000 0.0000000 0.0000000 -3.8627867 0.0000000 0.0000000 0.0000000 -2.2775752 3 O -3.8627867 0.0000000 0.0000000 0.0000000 -2.1644207 0.0000000 0.0000000 0.0000000 -2.2775752 4 O -3.8627867 0.0000000 0.0000000 0.0000000 -2.1644207 0.0000000 0.0000000 0.0000000 -2.2775752 5 Bi 5.1544472 0.0000000 0.0000000 0.0000000 5.1544472 0.0000000 0.0000000 0.0000000 2.7105053 6 Bi 5.1544472 0.0000000 0.0000000 0.0000000 5.1544472 0.0000000 0.0000000 0.0000000 2.7105053 7 Dy 3.7327166 0.0000000 0.0000000 0.0000000 3.7327166 0.0000000 0.0000000 0.0000000 5.4779153 8 Br -1.9871964 0.0000000 0.0000000 0.0000000 -1.9871964 0.0000000 0.0000000 0.0000000 -1.7886250 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.373 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.384 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:53:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:53:39]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.864420010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.864420010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.083741079999999 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.14992392278350 15.999 2 O 0.50000000000000 0.00000000000000 0.85007607721650 15.999 3 O 0.00000000000000 0.50000000000000 0.14992392278350 15.999 4 O 0.00000000000000 0.50000000000000 0.85007607721650 15.999 5 Bi 0.50000000000000 0.50000000000000 0.72674612198444 208.980 6 Bi 0.50000000000000 0.50000000000000 0.27325387801556 208.980 7 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.593260030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.593260030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.167482159999999 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.07496196139175 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07496196139175 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07496196139175 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07496196139175 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07496196139175 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07496196139175 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07496196139175 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07496196139175 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07496196139175 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57496196139175 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57496196139175 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57496196139175 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57496196139175 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57496196139175 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57496196139175 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57496196139175 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57496196139175 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57496196139175 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42503803860825 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42503803860825 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42503803860825 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42503803860825 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42503803860825 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42503803860825 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42503803860825 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42503803860825 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42503803860825 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92503803860825 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92503803860825 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92503803860825 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92503803860825 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92503803860825 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92503803860825 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92503803860825 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92503803860825 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92503803860825 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07496196139175 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07496196139175 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07496196139175 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07496196139175 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07496196139175 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07496196139175 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07496196139175 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07496196139175 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07496196139175 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57496196139175 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57496196139175 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57496196139175 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57496196139175 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57496196139175 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57496196139175 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57496196139175 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57496196139175 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57496196139175 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42503803860825 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42503803860825 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42503803860825 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42503803860825 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42503803860825 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42503803860825 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42503803860825 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42503803860825 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42503803860825 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92503803860825 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92503803860825 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92503803860825 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92503803860825 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92503803860825 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92503803860825 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92503803860825 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92503803860825 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92503803860825 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.36337306099222 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.36337306099222 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.36337306099222 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.36337306099222 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.36337306099222 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.36337306099222 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.36337306099222 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.36337306099222 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.36337306099222 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.86337306099222 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.86337306099222 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.86337306099222 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.86337306099222 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.86337306099222 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.86337306099222 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.86337306099222 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.86337306099222 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.86337306099222 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13662693900778 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13662693900778 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13662693900778 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13662693900778 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13662693900778 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13662693900778 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13662693900778 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13662693900778 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13662693900778 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63662693900778 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63662693900778 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63662693900778 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63662693900778 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63662693900778 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63662693900778 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63662693900778 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63662693900778 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63662693900778 208.980 > 91 109 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 109 110 Dy 0.33333333333333 0.00000000000000 0.00000000000000 162.500 > 109 111 Dy 0.66666666666667 0.00000000000000 0.00000000000000 162.500 > 109 112 Dy 0.00000000000000 0.33333333333333 0.00000000000000 162.500 > 109 113 Dy 0.33333333333333 0.33333333333333 0.00000000000000 162.500 > 109 114 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 109 115 Dy 0.00000000000000 0.66666666666667 0.00000000000000 162.500 > 109 116 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 109 117 Dy 0.66666666666667 0.66666666666667 0.00000000000000 162.500 > 109 118 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 109 119 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 109 120 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 109 121 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 109 122 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 109 123 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 109 124 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 109 125 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 109 126 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5289278 0.0000000 0.0000000 0.0000000 6.5289278 0.0000000 0.0000000 0.0000000 5.7029094 -------------------------- Born effective charges -------------------------- 1 O -2.1644207 0.0000000 0.0000000 0.0000000 -3.8627867 0.0000000 0.0000000 0.0000000 -2.2775752 2 O -2.1644207 0.0000000 0.0000000 0.0000000 -3.8627867 0.0000000 0.0000000 0.0000000 -2.2775752 3 O -3.8627867 0.0000000 0.0000000 0.0000000 -2.1644207 0.0000000 0.0000000 0.0000000 -2.2775752 4 O -3.8627867 0.0000000 0.0000000 0.0000000 -2.1644207 0.0000000 0.0000000 0.0000000 -2.2775752 5 Bi 5.1544472 0.0000000 0.0000000 0.0000000 5.1544472 0.0000000 0.0000000 0.0000000 2.7105053 6 Bi 5.1544472 0.0000000 0.0000000 0.0000000 5.1544472 0.0000000 0.0000000 0.0000000 2.7105053 7 Dy 3.7327166 0.0000000 0.0000000 0.0000000 3.7327166 0.0000000 0.0000000 0.0000000 5.4779153 8 Br -1.9871964 0.0000000 0.0000000 0.0000000 -1.9871964 0.0000000 0.0000000 0.0000000 -1.7886250 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 109, 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[ 127, 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: -0.00000000 (yyz) -0.00000000 (yyz) -0.00000000 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:53:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:53:49]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.864420010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.864420010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.083741079999999 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.14992392278350 15.999 2 O 0.50000000000000 0.00000000000000 0.85007607721650 15.999 3 O 0.00000000000000 0.50000000000000 0.14992392278350 15.999 4 O 0.00000000000000 0.50000000000000 0.85007607721650 15.999 5 Bi 0.50000000000000 0.50000000000000 0.72674612198444 208.980 6 Bi 0.50000000000000 0.50000000000000 0.27325387801556 208.980 7 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.593260030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.593260030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.167482159999999 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.07496196139175 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07496196139175 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07496196139175 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07496196139175 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07496196139175 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07496196139175 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07496196139175 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07496196139175 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07496196139175 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57496196139175 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57496196139175 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57496196139175 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57496196139175 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57496196139175 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57496196139175 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57496196139175 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57496196139175 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57496196139175 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42503803860825 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42503803860825 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42503803860825 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42503803860825 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42503803860825 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42503803860825 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42503803860825 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42503803860825 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42503803860825 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92503803860825 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92503803860825 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92503803860825 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92503803860825 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92503803860825 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92503803860825 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92503803860825 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92503803860825 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92503803860825 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07496196139175 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07496196139175 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07496196139175 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07496196139175 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07496196139175 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07496196139175 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07496196139175 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07496196139175 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07496196139175 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57496196139175 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57496196139175 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57496196139175 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57496196139175 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57496196139175 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57496196139175 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57496196139175 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57496196139175 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57496196139175 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42503803860825 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42503803860825 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42503803860825 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42503803860825 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42503803860825 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42503803860825 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42503803860825 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42503803860825 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42503803860825 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92503803860825 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92503803860825 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92503803860825 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92503803860825 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92503803860825 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92503803860825 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92503803860825 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92503803860825 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92503803860825 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.36337306099222 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.36337306099222 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.36337306099222 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.36337306099222 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.36337306099222 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.36337306099222 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.36337306099222 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.36337306099222 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.36337306099222 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.86337306099222 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.86337306099222 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.86337306099222 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.86337306099222 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.86337306099222 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.86337306099222 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.86337306099222 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.86337306099222 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.86337306099222 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13662693900778 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13662693900778 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13662693900778 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13662693900778 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13662693900778 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13662693900778 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13662693900778 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13662693900778 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13662693900778 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63662693900778 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63662693900778 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63662693900778 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63662693900778 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63662693900778 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63662693900778 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63662693900778 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63662693900778 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63662693900778 208.980 > 91 109 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 109 110 Dy 0.33333333333333 0.00000000000000 0.00000000000000 162.500 > 109 111 Dy 0.66666666666667 0.00000000000000 0.00000000000000 162.500 > 109 112 Dy 0.00000000000000 0.33333333333333 0.00000000000000 162.500 > 109 113 Dy 0.33333333333333 0.33333333333333 0.00000000000000 162.500 > 109 114 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 109 115 Dy 0.00000000000000 0.66666666666667 0.00000000000000 162.500 > 109 116 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 109 117 Dy 0.66666666666667 0.66666666666667 0.00000000000000 162.500 > 109 118 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 109 119 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 109 120 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 109 121 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 109 122 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 109 123 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 109 124 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 109 125 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 109 126 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5289278 0.0000000 0.0000000 0.0000000 6.5289278 0.0000000 0.0000000 0.0000000 5.7029094 -------------------------- Born effective charges -------------------------- 1 O -2.1644207 0.0000000 0.0000000 0.0000000 -3.8627867 0.0000000 0.0000000 0.0000000 -2.2775752 2 O -2.1644207 0.0000000 0.0000000 0.0000000 -3.8627867 0.0000000 0.0000000 0.0000000 -2.2775752 3 O -3.8627867 0.0000000 0.0000000 0.0000000 -2.1644207 0.0000000 0.0000000 0.0000000 -2.2775752 4 O -3.8627867 0.0000000 0.0000000 0.0000000 -2.1644207 0.0000000 0.0000000 0.0000000 -2.2775752 5 Bi 5.1544472 0.0000000 0.0000000 0.0000000 5.1544472 0.0000000 0.0000000 0.0000000 2.7105053 6 Bi 5.1544472 0.0000000 0.0000000 0.0000000 5.1544472 0.0000000 0.0000000 0.0000000 2.7105053 7 Dy 3.7327166 0.0000000 0.0000000 0.0000000 3.7327166 0.0000000 0.0000000 0.0000000 5.4779153 8 Br -1.9871964 0.0000000 0.0000000 0.0000000 -1.9871964 0.0000000 0.0000000 0.0000000 -1.7886250 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyz) -0.00000000 (yyz) -0.00000000 (yzy) 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 ... [ 13 13 6 ] 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: 0.81, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= 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 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 8.431 ( 0.000 0.000 0.000) 0.000 8.431 ( 0.000 0.000 0.000) 0.000 8.946 ( 0.000 0.000 0.000) 0.000 8.946 ( 0.000 0.000 0.000) 0.000 9.465 ( 0.000 0.000 0.000) 0.000 12.313 ( 0.000 0.000 0.000) 0.000 12.996 ( 0.000 0.000 0.000) 0.000 13.917 ( 0.000 0.000 0.000) 0.000 13.917 ( 0.000 0.000 0.000) 0.000 13.938 ( 0.000 0.000 0.000) 0.000 13.938 ( 0.000 0.000 0.000) 0.000 16.162 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 17.319 0.000 0.000) 17.319 0.603 ( 29.039 0.000 0.000) 29.039 0.875 ( 42.802 0.000 0.000) 42.802 1.817 ( 3.443 0.000 0.000) 3.443 1.901 ( 11.029 0.000 0.000) 11.029 2.196 ( 1.070 0.000 0.000) 1.070 2.473 ( 1.407 0.000 0.000) 1.407 2.635 ( 2.544 0.000 0.000) 2.544 3.175 ( -0.796 0.000 0.000) 0.796 3.273 ( 3.045 0.000 0.000) 3.045 3.748 ( 6.925 0.000 0.000) 6.925 5.609 ( -11.559 0.000 0.000) 11.559 8.557 ( 12.495 0.000 0.000) 12.495 9.071 ( 12.411 0.000 0.000) 12.411 9.078 ( 10.029 0.000 0.000) 10.029 9.451 ( 0.467 0.000 0.000) 0.467 11.962 ( 4.103 0.000 0.000) 4.103 12.283 ( -2.839 0.000 0.000) 2.839 12.978 ( -1.683 0.000 0.000) 1.683 13.876 ( -4.141 0.000 0.000) 4.141 13.914 ( -2.405 0.000 0.000) 2.405 13.985 ( 6.624 0.000 0.000) 6.624 16.018 ( -10.145 0.000 0.000) 10.145 16.245 ( -0.498 0.000 0.000) 0.498 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 20.068 0.000 0.000) 20.068 1.137 ( 24.218 0.000 0.000) 24.218 1.678 ( 37.009 0.000 0.000) 37.009 1.905 ( 4.986 0.000 0.000) 4.986 2.147 ( 11.192 0.000 0.000) 11.192 2.225 ( 1.810 0.000 0.000) 1.810 2.544 ( 6.903 0.000 0.000) 6.903 2.693 ( 2.697 0.000 0.000) 2.697 3.152 ( -1.506 0.000 0.000) 1.506 3.341 ( 4.233 0.000 0.000) 4.233 3.967 ( 14.560 0.000 0.000) 14.560 5.332 ( -14.958 0.000 0.000) 14.958 8.911 ( 22.399 0.000 0.000) 22.399 9.104 ( -8.579 0.000 0.000) 8.579 9.425 ( 22.630 0.000 0.000) 22.630 9.650 ( 18.941 0.000 0.000) 18.941 12.068 ( 6.005 0.000 0.000) 6.005 12.206 ( -4.802 0.000 0.000) 4.802 12.943 ( -1.330 0.000 0.000) 1.330 13.752 ( -8.294 0.000 0.000) 8.294 13.843 ( -4.731 0.000 0.000) 4.731 14.165 ( 10.890 0.000 0.000) 10.890 15.790 ( -12.377 0.000 0.000) 12.377 16.170 ( -6.871 0.000 0.000) 6.871 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 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 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 20.811 0.000 0.000) 20.811 1.561 ( 18.434 0.000 0.000) 18.434 2.003 ( 4.628 0.000 0.000) 4.628 2.264 ( 1.992 0.000 0.000) 1.992 2.289 ( 3.690 0.000 0.000) 3.690 2.310 ( 25.438 0.000 0.000) 25.438 2.722 ( -0.114 0.000 0.000) 0.114 2.758 ( 12.776 0.000 0.000) 12.776 3.117 ( -2.022 0.000 0.000) 2.022 3.483 ( 11.143 0.000 0.000) 11.143 4.293 ( 17.304 0.000 0.000) 17.304 5.061 ( -11.252 0.000 0.000) 11.252 8.839 ( -16.568 0.000 0.000) 16.568 9.418 ( 27.675 0.000 0.000) 27.675 9.948 ( 29.242 0.000 0.000) 29.242 10.062 ( 20.626 0.000 0.000) 20.626 12.096 ( -6.121 0.000 0.000) 6.121 12.176 ( 4.231 0.000 0.000) 4.231 12.948 ( 2.402 0.000 0.000) 2.402 13.546 ( -12.473 0.000 0.000) 12.473 13.727 ( -6.801 0.000 0.000) 6.801 14.396 ( 11.743 0.000 0.000) 11.743 15.534 ( -13.292 0.000 0.000) 13.292 15.986 ( -11.111 0.000 0.000) 11.111 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 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 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 20.235 0.000 0.000) 20.235 1.874 ( 13.092 0.000 0.000) 13.092 2.083 ( 3.366 0.000 0.000) 3.366 2.300 ( 1.515 0.000 0.000) 1.515 2.334 ( 1.457 0.000 0.000) 1.457 2.648 ( 4.407 0.000 0.000) 4.407 2.718 ( 4.897 0.000 0.000) 4.897 2.969 ( 7.034 0.000 0.000) 7.034 3.074 ( -2.191 0.000 0.000) 2.191 3.789 ( 18.343 0.000 0.000) 18.343 4.624 ( 15.304 0.000 0.000) 15.304 4.913 ( -3.336 0.000 0.000) 3.336 8.484 ( -18.196 0.000 0.000) 18.196 9.975 ( 27.281 0.000 0.000) 27.281 10.435 ( 16.350 0.000 0.000) 16.350 10.563 ( 31.930 0.000 0.000) 31.930 11.969 ( -6.411 0.000 0.000) 6.411 12.226 ( 0.949 0.000 0.000) 0.949 13.044 ( 6.906 0.000 0.000) 6.906 13.256 ( -16.645 0.000 0.000) 16.645 13.577 ( -8.121 0.000 0.000) 8.121 14.613 ( 9.648 0.000 0.000) 9.648 15.267 ( -13.273 0.000 0.000) 13.273 15.752 ( -11.708 0.000 0.000) 11.708 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 17.202 0.000 0.000) 17.202 2.088 ( 8.514 0.000 0.000) 8.514 2.136 ( 1.947 0.000 0.000) 1.947 2.320 ( 0.371 0.000 0.000) 0.371 2.357 ( 1.014 0.000 0.000) 1.014 2.611 ( -2.985 0.000 0.000) 2.985 2.853 ( 4.915 0.000 0.000) 4.915 3.022 ( -1.170 0.000 0.000) 1.170 3.033 ( -1.803 0.000 0.000) 1.803 4.143 ( 15.568 0.000 0.000) 15.568 4.882 ( 10.247 0.000 0.000) 10.247 4.914 ( 2.498 0.000 0.000) 2.498 8.151 ( -14.355 0.000 0.000) 14.355 10.464 ( 20.778 0.000 0.000) 20.778 10.701 ( 10.276 0.000 0.000) 10.276 11.195 ( 31.018 0.000 0.000) 31.018 11.853 ( -4.985 0.000 0.000) 4.985 12.228 ( -0.350 0.000 0.000) 0.350 12.885 ( -20.465 0.000 0.000) 20.465 13.196 ( 7.529 0.000 0.000) 7.529 13.417 ( -7.498 0.000 0.000) 7.498 14.770 ( 6.020 0.000 0.000) 6.020 15.021 ( -10.840 0.000 0.000) 10.840 15.543 ( -8.819 0.000 0.000) 8.819 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 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 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 7.350 0.000 0.000) 7.350 2.162 ( 0.628 0.000 0.000) 0.628 2.213 ( 3.893 0.000 0.000) 3.893 2.313 ( -0.876 0.000 0.000) 0.876 2.380 ( 1.174 0.000 0.000) 1.174 2.566 ( -1.262 0.000 0.000) 1.262 2.913 ( 1.400 0.000 0.000) 1.400 2.966 ( -2.848 0.000 0.000) 2.848 3.007 ( -0.722 0.000 0.000) 0.722 4.364 ( 5.905 0.000 0.000) 5.905 4.967 ( 1.835 0.000 0.000) 1.835 5.021 ( 3.566 0.000 0.000) 3.566 7.946 ( -5.520 0.000 0.000) 5.520 10.760 ( 8.025 0.000 0.000) 8.025 10.839 ( 3.497 0.000 0.000) 3.497 11.761 ( 23.404 0.000 0.000) 23.404 11.782 ( -1.897 0.000 0.000) 1.897 12.222 ( -0.216 0.000 0.000) 0.216 12.464 ( -19.652 0.000 0.000) 19.652 13.303 ( -3.295 0.000 0.000) 3.295 13.312 ( 3.343 0.000 0.000) 3.343 14.850 ( 2.009 0.000 0.000) 2.009 14.863 ( -4.398 0.000 0.000) 4.398 15.418 ( -3.318 0.000 0.000) 3.318 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 12.663 12.663 0.000) 17.908 0.546 ( 13.405 13.405 0.000) 18.958 1.354 ( 30.471 30.471 0.000) 43.093 1.928 ( 7.000 7.000 0.000) 9.899 1.942 ( 7.074 7.074 0.000) 10.004 2.225 ( 2.133 2.133 0.000) 3.016 2.480 ( 0.948 0.948 0.000) 1.341 2.683 ( 3.591 3.591 0.000) 5.078 3.167 ( -2.481 -2.481 0.000) 3.509 3.343 ( 7.713 7.713 0.000) 10.908 3.783 ( 4.301 4.301 0.000) 6.082 5.516 ( -8.969 -8.969 0.000) 12.684 8.432 ( 0.006 0.006 0.000) 0.009 8.842 ( -5.237 -5.237 0.000) 7.407 9.407 ( -3.082 -3.082 0.000) 4.359 9.508 ( 23.221 23.221 0.000) 32.840 12.095 ( 8.376 8.376 0.000) 11.846 12.268 ( -1.431 -1.431 0.000) 2.023 12.928 ( -3.817 -3.817 0.000) 5.398 13.758 ( -7.947 -7.947 0.000) 11.239 13.793 ( -7.110 -7.110 0.000) 10.055 14.126 ( 10.133 10.133 0.000) 14.330 15.957 ( -7.175 -7.175 0.000) 10.148 16.360 ( 4.682 4.682 0.000) 6.622 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 18.297 8.074 0.000) 20.000 0.995 ( 25.866 -5.545 0.000) 26.454 1.934 ( 26.274 18.273 0.000) 32.004 2.021 ( 5.037 10.723 0.000) 11.847 2.177 ( 10.960 3.010 0.000) 11.366 2.277 ( 3.545 4.112 0.000) 5.429 2.538 ( 6.202 -0.469 0.000) 6.220 2.751 ( 2.781 5.073 0.000) 5.785 3.124 ( -1.368 -0.454 0.000) 1.441 3.487 ( 6.153 12.274 0.000) 13.730 3.959 ( 13.514 -0.353 0.000) 13.519 5.285 ( -13.123 -4.671 0.000) 13.930 8.638 ( 18.485 -19.043 0.000) 26.539 8.842 ( 3.026 -19.154 0.000) 19.391 9.308 ( -4.601 -4.467 0.000) 6.413 9.993 ( 24.056 20.123 0.000) 31.363 12.230 ( -2.339 2.548 0.000) 3.459 12.243 ( 6.326 14.039 0.000) 15.399 12.855 ( -2.866 -8.504 0.000) 8.974 13.579 ( -10.245 -13.351 0.000) 16.829 13.662 ( -6.627 -13.493 0.000) 15.032 14.355 ( 12.592 14.933 0.000) 19.533 15.764 ( -11.443 -4.192 0.000) 12.187 16.359 ( -4.100 14.207 0.000) 14.786 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 20.008 5.769 0.000) 20.824 1.477 ( 21.675 -5.491 0.000) 22.359 2.123 ( 5.020 11.208 0.000) 12.281 2.265 ( 5.342 3.972 0.000) 6.657 2.309 ( 3.075 2.028 0.000) 3.684 2.464 ( 16.153 7.551 0.000) 17.831 2.747 ( 12.903 -1.019 0.000) 12.943 2.777 ( -0.203 5.127 0.000) 5.131 3.109 ( -0.638 2.039 0.000) 2.136 3.635 ( 10.188 13.298 0.000) 16.752 4.280 ( 17.482 -1.074 0.000) 17.515 5.037 ( -10.774 -2.430 0.000) 11.044 8.786 ( -10.954 -7.057 0.000) 13.030 9.098 ( 26.418 -26.974 0.000) 37.756 9.375 ( 13.043 -29.528 0.000) 32.281 10.445 ( 21.112 12.711 0.000) 24.643 12.176 ( -3.110 8.109 0.000) 8.685 12.324 ( 1.323 11.255 0.000) 11.332 12.842 ( 1.832 -10.142 0.000) 10.306 13.345 ( -13.405 -16.824 0.000) 21.511 13.519 ( -7.549 -15.953 0.000) 17.649 14.612 ( 12.757 18.061 0.000) 22.112 15.521 ( -12.660 -2.235 0.000) 12.856 16.225 ( -8.737 19.707 0.000) 21.557 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 19.895 4.722 0.000) 20.448 1.845 ( 15.265 -1.854 0.000) 15.377 2.214 ( 3.984 12.197 0.000) 12.831 2.324 ( 1.889 3.268 0.000) 3.775 2.346 ( 1.256 1.157 0.000) 1.707 2.717 ( 5.261 -0.076 0.000) 5.262 2.767 ( 2.492 8.359 0.000) 8.723 2.963 ( 7.363 -0.481 0.000) 7.378 3.084 ( -1.892 2.783 0.000) 3.365 3.907 ( 16.202 10.957 0.000) 19.559 4.616 ( 15.587 -0.595 0.000) 15.599 4.890 ( -3.584 -2.291 0.000) 4.253 8.488 ( -16.917 0.025 0.000) 16.917 9.645 ( 27.590 -29.425 0.000) 40.336 9.730 ( 20.250 -43.511 0.000) 47.992 10.828 ( 17.376 1.048 0.000) 17.408 12.112 ( -3.041 13.743 0.000) 14.075 12.308 ( -1.998 3.374 0.000) 3.922 12.888 ( 0.577 -14.379 0.000) 14.391 13.046 ( -16.453 -17.898 0.000) 24.312 13.387 ( -4.450 -12.836 0.000) 13.585 14.846 ( 10.365 20.024 0.000) 22.548 15.271 ( -12.118 0.065 0.000) 12.118 16.036 ( -9.611 23.569 0.000) 25.454 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 17.188 4.465 0.000) 17.759 2.088 ( 9.252 0.592 0.000) 9.271 2.280 ( 2.652 13.280 0.000) 13.542 2.350 ( 0.675 3.431 0.000) 3.497 2.367 ( 0.915 1.035 0.000) 1.382 2.699 ( -2.035 6.397 0.000) 6.713 2.879 ( 4.582 2.613 0.000) 5.275 3.021 ( -1.107 -0.011 0.000) 1.107 3.042 ( -2.068 1.870 0.000) 2.788 4.222 ( 14.005 7.640 0.000) 15.954 4.879 ( 10.467 -0.133 0.000) 10.467 4.885 ( 2.265 -2.862 0.000) 3.650 8.170 ( -13.925 1.626 0.000) 14.020 10.115 ( 17.132 -44.106 0.000) 47.316 10.155 ( 22.511 -28.119 0.000) 36.020 11.133 ( 13.067 -16.466 0.000) 21.021 12.072 ( -0.385 17.517 0.000) 17.521 12.276 ( -0.755 -0.869 0.000) 1.151 12.700 ( -17.917 -14.506 0.000) 23.052 12.799 ( -8.896 -29.880 0.000) 31.176 13.381 ( 3.045 -4.137 0.000) 5.137 15.015 ( 6.478 21.225 0.000) 22.192 15.054 ( -9.216 3.252 0.000) 9.773 15.864 ( -7.264 26.357 0.000) 27.339 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 7.869 4.956 0.000) 9.299 2.215 ( 3.439 1.007 0.000) 3.583 2.313 ( 0.349 13.984 0.000) 13.989 2.353 ( -0.185 4.035 0.000) 4.039 2.389 ( 1.356 0.954 0.000) 1.658 2.668 ( -0.873 8.383 0.000) 8.429 2.942 ( 1.813 2.884 0.000) 3.407 2.963 ( -3.013 -0.211 0.000) 3.021 3.007 ( -1.251 0.364 0.000) 1.303 4.422 ( 5.391 5.762 0.000) 7.891 4.935 ( 1.785 -3.136 0.000) 3.608 5.022 ( 3.655 0.148 0.000) 3.658 7.970 ( -5.400 2.085 0.000) 5.789 10.363 ( 6.786 -38.146 0.000) 38.745 10.487 ( 9.340 -24.865 0.000) 26.561 11.328 ( 5.614 -35.274 0.000) 35.718 12.129 ( 7.032 13.362 0.000) 15.100 12.286 ( 1.356 2.468 0.000) 2.816 12.359 ( -15.374 -2.614 0.000) 15.595 12.616 ( -6.952 -44.678 0.000) 45.216 13.444 ( 2.135 -2.274 0.000) 3.119 14.923 ( -3.513 6.035 0.000) 6.983 15.101 ( 2.168 21.808 0.000) 21.916 15.762 ( -2.707 27.938 0.000) 28.069 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 14.628 14.628 0.000) 20.687 1.079 ( 13.638 13.638 0.000) 19.286 2.239 ( 6.507 6.507 0.000) 9.202 2.272 ( 14.309 14.309 0.000) 20.236 2.294 ( 10.816 10.816 0.000) 15.296 2.357 ( 4.311 4.311 0.000) 6.096 2.547 ( 2.790 2.790 0.000) 3.946 2.830 ( 1.696 1.696 0.000) 2.399 3.181 ( 5.639 5.639 0.000) 7.975 3.757 ( 12.464 12.464 0.000) 17.627 4.000 ( 6.976 6.976 0.000) 9.866 5.149 ( -8.680 -8.680 0.000) 12.275 8.415 ( -1.263 -1.263 0.000) 1.786 8.536 ( -9.888 -9.888 0.000) 13.983 9.193 ( -8.089 -8.089 0.000) 11.439 10.324 ( 12.991 12.991 0.000) 18.372 12.307 ( 4.828 4.828 0.000) 6.827 12.519 ( 11.640 11.640 0.000) 16.462 12.633 ( -12.017 -12.017 0.000) 16.995 13.286 ( -15.812 -15.812 0.000) 22.362 13.416 ( -10.787 -10.787 0.000) 15.256 14.681 ( 17.008 17.008 0.000) 24.054 15.631 ( -8.498 -8.498 0.000) 12.018 16.569 ( 5.628 5.628 0.000) 7.959 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 17.954 11.602 0.000) 21.377 1.448 ( 21.034 4.039 0.000) 21.419 2.339 ( 3.750 4.325 0.000) 5.724 2.394 ( 2.342 8.068 0.000) 8.402 2.429 ( 3.464 14.802 0.000) 15.202 2.551 ( 10.827 2.238 0.000) 11.056 2.727 ( 13.355 -0.635 0.000) 13.371 2.837 ( -0.055 0.328 0.000) 0.333 3.270 ( 1.765 11.869 0.000) 11.999 3.953 ( 9.743 17.605 0.000) 20.121 4.273 ( 17.532 1.222 0.000) 17.575 4.964 ( -9.100 -4.916 0.000) 10.343 8.462 ( 1.502 -22.862 0.000) 22.911 8.571 ( 15.549 -21.894 0.000) 26.853 8.982 ( -12.075 -11.451 0.000) 16.641 10.527 ( 7.812 -2.650 0.000) 8.249 12.344 ( -14.277 -15.618 0.000) 21.161 12.397 ( 3.376 12.886 0.000) 13.321 12.738 ( 6.901 5.867 0.000) 9.058 12.957 ( -16.712 -21.413 0.000) 27.162 13.231 ( -7.375 -12.487 0.000) 14.502 15.011 ( 15.701 20.641 0.000) 25.934 15.449 ( -9.287 -4.437 0.000) 10.293 16.593 ( -2.431 14.855 0.000) 15.053 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 18.992 9.838 0.000) 21.388 1.847 ( 17.903 2.899 0.000) 18.136 2.377 ( 0.737 1.807 0.000) 1.951 2.431 ( 1.441 6.949 0.000) 7.097 2.517 ( 5.239 16.889 0.000) 17.683 2.717 ( 5.691 0.222 0.000) 5.695 2.854 ( 2.140 0.769 0.000) 2.274 2.960 ( 8.467 0.656 0.000) 8.492 3.248 ( -3.209 12.042 0.000) 12.462 4.183 ( 12.826 15.844 0.000) 20.385 4.617 ( 16.076 1.217 0.000) 16.122 4.824 ( -4.213 -4.237 0.000) 5.975 8.448 ( -8.610 -6.400 0.000) 10.728 8.864 ( 6.142 -39.828 0.000) 40.299 8.976 ( 23.894 -34.080 0.000) 41.621 10.637 ( 2.886 -16.698 0.000) 16.946 12.064 ( -13.779 -27.471 0.000) 30.733 12.372 ( -8.662 2.612 0.000) 9.047 12.688 ( -7.205 -9.909 0.000) 12.251 12.738 ( -7.275 0.487 0.000) 7.291 13.176 ( 2.186 -9.180 0.000) 9.437 15.277 ( -7.621 0.962 0.000) 7.681 15.290 ( 12.079 22.800 0.000) 25.802 16.505 ( -5.604 20.929 0.000) 21.667 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 17.216 9.126 0.000) 19.486 2.136 ( 10.870 4.602 0.000) 11.804 2.390 ( 0.787 1.548 0.000) 1.737 2.453 ( 0.760 6.501 0.000) 6.545 2.615 ( 4.177 18.383 0.000) 18.852 2.788 ( 2.113 2.651 0.000) 3.391 2.917 ( 3.548 0.400 0.000) 3.571 3.035 ( -0.796 2.074 0.000) 2.221 3.170 ( -4.180 10.569 0.000) 11.365 4.428 ( 10.899 12.558 0.000) 16.628 4.802 ( 1.497 -5.373 0.000) 5.577 4.888 ( 10.815 1.405 0.000) 10.905 8.192 ( -13.263 -0.456 0.000) 13.271 9.160 ( 19.634 -49.539 0.000) 53.288 9.474 ( 24.671 -37.538 0.000) 44.920 10.618 ( -5.299 -31.415 0.000) 31.858 11.792 ( -13.535 -40.716 0.000) 42.907 12.110 ( -13.575 -19.038 0.000) 23.382 12.533 ( -10.906 -1.857 0.000) 11.063 12.649 ( 0.479 13.287 0.000) 13.295 13.249 ( 3.702 -9.327 0.000) 10.035 15.155 ( -4.547 6.945 0.000) 8.301 15.485 ( 7.345 23.840 0.000) 24.946 16.395 ( -4.919 24.454 0.000) 24.944 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 3.538 5.540 0.000) 6.573 2.332 ( 6.449 7.914 0.000) 10.209 2.421 ( 3.147 2.739 0.000) 4.172 2.462 ( 0.173 6.481 0.000) 6.483 2.672 ( 1.349 20.338 0.000) 20.382 2.816 ( 0.687 5.171 0.000) 5.216 2.970 ( -3.726 1.717 0.000) 4.103 2.980 ( 2.469 0.149 0.000) 2.474 3.096 ( -2.772 9.541 0.000) 9.936 4.585 ( 4.275 10.367 0.000) 11.214 4.843 ( 1.613 -6.023 0.000) 6.235 5.036 ( 3.789 1.513 0.000) 4.080 7.997 ( -5.391 -1.081 0.000) 5.498 9.531 ( 13.930 -42.551 0.000) 44.773 9.876 ( 12.754 -34.469 0.000) 36.753 10.450 ( -8.622 -49.225 0.000) 49.974 11.555 ( -8.205 -52.859 0.000) 53.492 11.918 ( -4.965 -21.786 0.000) 22.344 12.369 ( -4.551 -1.047 0.000) 4.670 12.661 ( 0.395 18.987 0.000) 18.991 13.300 ( 1.316 -11.508 0.000) 11.583 15.096 ( -1.411 10.994 0.000) 11.084 15.582 ( 2.431 24.229 0.000) 24.351 16.325 ( -1.899 26.081 0.000) 26.150 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 15.594 15.594 0.000) 22.053 1.644 ( 14.657 14.657 0.000) 20.728 2.392 ( 1.662 1.662 0.000) 2.351 2.542 ( 4.660 4.660 0.000) 6.590 2.600 ( 4.633 4.633 0.000) 6.552 2.732 ( 5.984 5.984 0.000) 8.463 2.760 ( 12.361 12.361 0.000) 17.481 2.835 ( 0.187 0.187 0.000) 0.265 3.450 ( 4.580 4.580 0.000) 6.477 4.286 ( 13.507 13.507 0.000) 19.102 4.382 ( 11.907 11.907 0.000) 16.840 4.846 ( -6.565 -6.565 0.000) 9.284 8.082 ( -12.508 -12.508 0.000) 17.690 8.308 ( -4.044 -4.044 0.000) 5.719 8.746 ( -14.200 -14.200 0.000) 20.082 10.422 ( -6.381 -6.381 0.000) 9.024 11.918 ( -23.617 -23.617 0.000) 33.399 12.496 ( -23.872 -23.872 0.000) 33.761 12.646 ( 10.391 10.391 0.000) 14.695 12.878 ( 4.215 4.215 0.000) 5.960 13.006 ( -9.605 -9.605 0.000) 13.584 15.366 ( -3.462 -3.462 0.000) 4.896 15.401 ( 17.955 17.955 0.000) 25.392 16.789 ( 5.229 5.229 0.000) 7.395 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 17.514 13.610 0.000) 22.180 1.976 ( 17.199 10.021 0.000) 19.906 2.412 ( 0.598 1.611 0.000) 1.718 2.580 ( 0.795 7.503 0.000) 7.545 2.725 ( 6.050 0.468 0.000) 6.068 2.819 ( 5.175 11.231 0.000) 12.366 2.858 ( 2.274 0.531 0.000) 2.335 3.030 ( 11.098 8.152 0.000) 13.770 3.459 ( -2.610 7.650 0.000) 8.083 4.507 ( 10.459 16.012 0.000) 19.126 4.686 ( 15.346 6.029 0.000) 16.488 4.725 ( -4.823 -5.511 0.000) 7.324 8.005 ( 4.616 -30.303 0.000) 30.652 8.399 ( 12.444 -22.009 0.000) 25.283 8.412 ( -18.260 -12.377 0.000) 22.060 10.281 ( -8.711 -16.989 0.000) 19.092 11.446 ( -23.639 -31.927 0.000) 39.726 12.002 ( -24.443 -28.123 0.000) 37.261 12.732 ( -13.079 -2.504 0.000) 13.316 12.824 ( 7.119 11.569 0.000) 13.584 12.983 ( 1.704 -10.956 0.000) 11.088 15.322 ( -0.869 3.657 0.000) 3.759 15.711 ( 13.068 18.922 0.000) 22.996 16.827 ( -0.634 11.387 0.000) 11.404 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 11.940 9.327 0.000) 15.152 2.285 ( 16.644 12.247 0.000) 20.664 2.424 ( 0.642 1.767 0.000) 1.880 2.591 ( 0.390 6.976 0.000) 6.987 2.824 ( 3.914 1.129 0.000) 4.073 2.916 ( 3.753 9.364 0.000) 10.088 2.919 ( 3.514 0.455 0.000) 3.544 3.171 ( 2.943 13.480 0.000) 13.797 3.384 ( -4.238 9.557 0.000) 10.455 4.677 ( 0.015 -7.021 0.000) 7.021 4.699 ( 8.317 14.035 0.000) 16.314 4.948 ( 10.481 4.699 0.000) 11.486 8.021 ( -13.990 -26.730 0.000) 30.170 8.300 ( 18.643 -26.292 0.000) 32.231 8.759 ( 22.238 -32.066 0.000) 39.023 10.015 ( -19.426 -26.331 0.000) 32.721 10.977 ( -23.347 -39.064 0.000) 45.510 11.582 ( -16.245 -31.740 0.000) 35.656 12.466 ( -12.597 -5.589 0.000) 13.781 12.932 ( 3.852 12.606 0.000) 13.182 12.999 ( 0.108 -16.005 0.000) 16.005 15.324 ( 0.787 9.703 0.000) 9.734 15.917 ( 7.646 19.099 0.000) 20.573 16.793 ( -2.248 15.262 0.000) 15.427 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 0.320 2.427 0.000) 2.448 2.434 ( 3.906 9.811 0.000) 10.560 2.566 ( 9.536 11.149 0.000) 14.671 2.596 ( 0.105 6.654 0.000) 6.654 2.878 ( 1.389 1.601 0.000) 2.119 2.942 ( -1.055 4.953 0.000) 5.064 2.982 ( 2.188 0.395 0.000) 2.223 3.180 ( -0.587 20.588 0.000) 20.597 3.313 ( -2.275 10.823 0.000) 11.060 4.700 ( 1.228 -8.290 0.000) 8.380 4.818 ( 3.255 12.521 0.000) 12.938 5.091 ( 3.683 4.123 0.000) 5.528 7.800 ( -6.237 -22.556 0.000) 23.403 8.798 ( 27.543 -28.676 0.000) 39.761 9.182 ( 15.805 -33.729 0.000) 37.249 9.518 ( -27.668 -39.848 0.000) 48.512 10.563 ( -14.989 -44.997 0.000) 47.428 11.378 ( -4.623 -32.192 0.000) 32.523 12.278 ( -5.286 -7.934 0.000) 9.534 12.981 ( 1.214 13.033 0.000) 13.089 12.997 ( -0.124 -18.813 0.000) 18.814 15.340 ( 0.544 12.914 0.000) 12.925 16.018 ( 2.481 19.037 0.000) 19.198 16.756 ( -1.065 17.059 0.000) 17.093 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 14.231 14.231 0.000) 20.126 2.232 ( 15.581 15.581 0.000) 22.035 2.440 ( 1.254 1.254 0.000) 1.773 2.707 ( 3.453 3.453 0.000) 4.884 2.742 ( 2.868 2.868 0.000) 4.056 2.888 ( 2.374 2.374 0.000) 3.357 2.965 ( 5.436 5.436 0.000) 7.688 3.266 ( 12.963 12.963 0.000) 18.333 3.541 ( 1.058 1.058 0.000) 1.496 4.613 ( -5.354 -5.354 0.000) 7.571 4.790 ( 11.381 11.381 0.000) 16.095 4.855 ( 10.821 10.821 0.000) 15.303 7.540 ( -15.689 -15.689 0.000) 22.187 8.132 ( -14.558 -14.558 0.000) 20.587 8.147 ( -2.943 -2.943 0.000) 4.162 9.984 ( -13.948 -13.948 0.000) 19.726 10.832 ( -29.529 -29.529 0.000) 41.760 11.403 ( -30.446 -30.446 0.000) 43.057 12.621 ( -10.291 -10.291 0.000) 14.553 12.745 ( -10.517 -10.517 0.000) 14.873 13.017 ( 7.677 7.677 0.000) 10.857 15.416 ( 5.457 5.457 0.000) 7.718 16.032 ( 13.153 13.153 0.000) 18.601 16.974 ( 3.985 3.985 0.000) 5.636 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 1.422 1.728 0.000) 2.238 2.496 ( 11.606 12.275 0.000) 16.894 2.550 ( 14.742 13.880 0.000) 20.248 2.720 ( -0.069 5.865 0.000) 5.866 2.833 ( 4.143 -0.180 0.000) 4.147 2.945 ( 3.173 2.087 0.000) 3.797 3.050 ( 2.429 5.991 0.000) 6.465 3.489 ( 8.603 15.983 0.000) 18.151 3.529 ( -1.553 5.081 0.000) 5.313 4.533 ( -2.256 -7.173 0.000) 7.519 4.966 ( 6.929 12.347 0.000) 14.158 5.068 ( 9.160 6.939 0.000) 11.492 7.317 ( -9.505 -33.567 0.000) 34.887 7.973 ( 2.860 -14.456 0.000) 14.737 8.266 ( 13.669 -16.360 0.000) 21.318 9.633 ( -23.791 -12.458 0.000) 26.855 10.273 ( -26.560 -31.347 0.000) 41.086 10.880 ( -19.535 -37.797 0.000) 42.547 12.324 ( -16.106 -8.080 0.000) 18.019 12.617 ( -4.056 -21.761 0.000) 22.136 13.133 ( 4.061 7.698 0.000) 8.704 15.521 ( 4.643 9.574 0.000) 10.641 16.236 ( 7.434 12.846 0.000) 14.842 17.012 ( 0.430 7.268 0.000) 7.281 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 0.405 1.825 0.000) 1.870 2.655 ( 4.053 11.890 0.000) 12.562 2.718 ( -0.103 5.538 0.000) 5.539 2.810 ( 9.605 12.812 0.000) 16.013 2.890 ( 1.484 -0.229 0.000) 1.501 3.000 ( 1.800 1.363 0.000) 2.258 3.044 ( -2.596 6.383 0.000) 6.890 3.500 ( -0.972 7.754 0.000) 7.814 3.594 ( 2.253 19.500 0.000) 19.630 4.522 ( 0.404 -9.309 0.000) 9.318 5.064 ( 2.630 11.681 0.000) 11.973 5.194 ( 3.288 5.958 0.000) 6.804 7.149 ( -5.432 -37.480 0.000) 37.872 8.266 ( 22.257 -26.702 0.000) 34.761 8.586 ( 13.736 -25.164 0.000) 28.669 9.054 ( -29.791 -7.500 0.000) 30.721 9.815 ( -16.264 -29.304 0.000) 33.515 10.651 ( -4.725 -40.188 0.000) 40.465 12.076 ( -7.126 -11.571 0.000) 13.590 12.563 ( -1.397 -24.251 0.000) 24.291 13.185 ( 1.256 7.628 0.000) 7.731 15.588 ( 1.781 11.451 0.000) 11.588 16.332 ( 2.366 12.584 0.000) 12.805 17.011 ( -0.206 8.907 0.000) 8.909 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 1.250 1.250 0.000) 1.768 2.732 ( 10.377 10.377 0.000) 14.675 2.814 ( 2.053 2.053 0.000) 2.904 2.828 ( 13.471 13.471 0.000) 19.051 2.830 ( 1.478 1.478 0.000) 2.090 2.992 ( 2.371 2.371 0.000) 3.353 3.159 ( 4.238 4.238 0.000) 5.994 3.597 ( 2.086 2.086 0.000) 2.950 3.770 ( 11.784 11.784 0.000) 16.665 4.406 ( -5.132 -5.132 0.000) 7.258 5.169 ( 7.545 7.545 0.000) 10.670 5.207 ( 6.728 6.728 0.000) 9.515 6.765 ( -21.882 -21.882 0.000) 30.946 7.774 ( -2.880 -2.880 0.000) 4.073 8.117 ( 0.441 0.441 0.000) 0.624 9.421 ( -13.110 -13.110 0.000) 18.541 9.738 ( -22.206 -22.206 0.000) 31.404 10.160 ( -30.379 -30.379 0.000) 42.963 12.161 ( -12.653 -12.653 0.000) 17.894 12.182 ( -15.424 -15.424 0.000) 21.813 13.246 ( 3.911 3.911 0.000) 5.531 15.688 ( 6.776 6.776 0.000) 9.582 16.432 ( 7.082 7.082 0.000) 10.016 17.104 ( 2.516 2.516 0.000) 3.558 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 0.477 1.278 0.000) 1.364 2.810 ( -0.186 3.681 0.000) 3.686 2.868 ( 2.053 2.924 0.000) 3.573 2.890 ( 3.086 6.186 0.000) 6.913 3.031 ( 1.258 1.566 0.000) 2.008 3.060 ( 8.915 11.772 0.000) 14.767 3.188 ( -1.712 7.165 0.000) 7.367 3.622 ( 0.560 4.579 0.000) 4.613 3.932 ( 4.027 14.083 0.000) 14.648 4.344 ( -1.132 -8.085 0.000) 8.164 5.266 ( 2.415 8.273 0.000) 8.618 5.310 ( 2.876 5.185 0.000) 5.929 6.457 ( -8.287 -29.791 0.000) 30.922 7.869 ( 8.819 -10.518 0.000) 13.726 8.200 ( 4.738 -13.712 0.000) 14.508 9.027 ( -19.717 1.532 0.000) 19.777 9.409 ( -9.617 -11.810 0.000) 15.230 9.823 ( -5.484 -41.184 0.000) 41.548 11.850 ( -9.320 -10.289 0.000) 13.882 12.070 ( -2.741 -23.725 0.000) 23.883 13.295 ( 1.175 3.756 0.000) 3.936 15.781 ( 2.422 7.675 0.000) 8.048 16.524 ( 2.223 6.851 0.000) 7.203 17.131 ( 0.495 3.626 0.000) 3.660 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 0.462 0.462 0.000) 0.654 2.859 ( 0.601 0.601 0.000) 0.849 2.862 ( 0.275 0.275 0.000) 0.389 3.026 ( 3.748 3.748 0.000) 5.301 3.055 ( 0.782 0.782 0.000) 1.106 3.246 ( 5.999 5.999 0.000) 8.484 3.291 ( 2.377 2.377 0.000) 3.362 3.683 ( 1.559 1.559 0.000) 2.205 4.134 ( 5.381 5.381 0.000) 7.609 4.224 ( -3.276 -3.276 0.000) 4.633 5.380 ( 2.824 2.824 0.000) 3.993 5.386 ( 2.253 2.253 0.000) 3.186 6.032 ( -11.535 -11.535 0.000) 16.313 7.841 ( 4.286 4.286 0.000) 6.062 8.026 ( -4.154 -4.154 0.000) 5.875 9.032 ( -5.445 -5.445 0.000) 7.701 9.157 ( -16.811 -16.811 0.000) 23.775 9.297 ( -1.343 -1.343 0.000) 1.899 11.695 ( -7.170 -7.170 0.000) 10.140 11.705 ( -7.918 -7.918 0.000) 11.198 13.342 ( 1.102 1.102 0.000) 1.559 15.885 ( 2.683 2.683 0.000) 3.794 16.612 ( 2.136 2.136 0.000) 3.021 17.172 ( 0.882 0.882 0.000) 1.247 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 0.000 0.000 16.720) 16.720 0.321 ( -0.000 0.000 16.720) 16.720 0.549 ( 0.000 0.000 28.464) 28.464 1.720 ( 0.000 0.000 -6.047) 6.047 1.720 ( 0.000 -0.000 -6.047) 6.047 2.204 ( 0.000 0.000 1.743) 1.743 2.204 ( 0.000 0.000 1.743) 1.743 3.164 ( 0.000 0.000 -15.209) 15.209 3.186 ( -0.000 0.000 0.209) 0.209 3.186 ( 0.000 0.000 0.209) 0.209 3.807 ( 0.000 0.000 8.975) 8.975 5.802 ( 0.000 0.000 -0.069) 0.069 8.439 ( 0.000 0.000 0.793) 0.793 8.439 ( 0.000 0.000 0.793) 0.793 8.936 ( 0.000 0.000 -0.969) 0.969 8.936 ( 0.000 0.000 -0.969) 0.969 9.469 ( 0.000 0.000 0.395) 0.395 12.995 ( 0.000 0.000 -0.131) 0.131 13.911 ( -0.000 0.000 -0.463) 0.463 13.911 ( 0.000 0.000 -0.463) 0.463 13.945 ( 0.000 0.000 0.580) 0.580 13.945 ( -0.000 0.000 0.580) 0.580 15.419 ( 0.000 0.000 3.498) 3.498 16.158 ( 0.000 0.000 -0.436) 0.436 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 8.407 0.000 14.895) 17.104 0.680 ( 25.420 0.000 7.539) 26.515 0.969 ( 35.784 0.000 8.581) 36.799 1.761 ( 3.864 0.000 -5.616) 6.817 1.868 ( 13.076 0.000 -3.624) 13.569 2.214 ( 0.942 0.000 1.631) 1.884 2.338 ( 7.944 0.000 -4.120) 8.949 2.791 ( -10.722 0.000 3.759) 11.362 3.177 ( -0.819 0.000 0.186) 0.839 3.294 ( 3.618 0.000 0.985) 3.750 3.754 ( 3.892 0.000 2.046) 4.397 5.637 ( -12.172 0.000 2.226) 12.374 8.565 ( 12.471 0.000 0.768) 12.494 9.062 ( 12.457 0.000 -0.922) 12.491 9.086 ( 11.885 0.000 0.805) 11.912 9.454 ( 0.135 0.000 0.320) 0.347 10.419 ( 83.880 0.000 -69.210) 108.747 12.961 ( -3.540 0.000 0.141) 3.543 13.381 ( -32.401 0.000 38.250) 50.129 13.872 ( -3.996 0.000 -0.360) 4.013 13.919 ( -2.553 0.000 0.474) 2.597 14.011 ( 8.120 0.000 3.274) 8.756 15.674 ( 8.026 0.000 -29.337) 30.415 16.107 ( -3.885 0.000 -2.167) 4.449 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 16.385 0.000 5.031) 17.140 1.173 ( 23.094 0.000 3.789) 23.403 1.684 ( 33.657 0.000 0.013) 33.657 1.860 ( 5.676 0.000 -4.504) 7.246 2.160 ( 13.756 0.000 1.716) 13.862 2.240 ( 1.556 0.000 1.299) 2.027 2.475 ( 7.360 0.000 -4.555) 8.656 2.737 ( 2.495 0.000 2.083) 3.250 3.154 ( -1.543 0.000 0.125) 1.548 3.355 ( 3.037 0.000 1.164) 3.253 3.944 ( 14.137 0.000 -2.084) 14.289 5.357 ( -14.894 0.000 2.379) 15.083 8.918 ( 22.352 0.000 0.694) 22.363 9.143 ( -7.939 0.000 3.891) 8.841 9.417 ( 22.719 0.000 -0.784) 22.732 9.653 ( 19.595 0.000 0.337) 19.598 11.448 ( 31.330 0.000 -33.005) 45.507 12.763 ( -18.887 0.000 22.634) 29.479 12.970 ( -6.520 0.000 7.052) 9.605 13.751 ( -8.147 0.000 -0.111) 8.148 13.845 ( -4.888 0.000 0.211) 4.893 14.216 ( 11.800 0.000 5.956) 13.218 15.670 ( -5.783 0.000 -16.358) 17.350 16.015 ( -5.856 0.000 -9.756) 11.379 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 19.834 0.000 0.846) 19.852 1.582 ( 17.839 0.000 2.169) 17.971 1.973 ( 5.414 0.000 -3.053) 6.216 2.215 ( 15.534 0.000 -4.933) 16.298 2.273 ( 1.658 0.000 0.779) 1.832 2.370 ( 10.901 0.000 3.715) 11.516 2.648 ( 6.614 0.000 -4.054) 7.757 2.846 ( 9.353 0.000 5.341) 10.771 3.117 ( -2.059 0.000 0.050) 2.059 3.469 ( 9.775 0.000 -1.417) 9.878 4.270 ( 17.490 0.000 -2.305) 17.642 5.085 ( -11.446 0.000 2.344) 11.683 8.881 ( -17.089 0.000 4.105) 17.575 9.424 ( 27.613 0.000 0.580) 27.619 9.942 ( 29.362 0.000 -0.572) 29.367 10.072 ( 20.636 0.000 1.021) 20.662 11.885 ( 14.182 0.000 -11.433) 18.217 12.407 ( -15.061 0.000 13.539) 20.252 12.926 ( 0.953 0.000 -2.315) 2.503 13.547 ( -12.334 0.000 0.170) 12.335 13.726 ( -6.964 0.000 -0.103) 6.964 14.458 ( 11.982 0.000 6.717) 13.736 15.502 ( -10.577 0.000 -4.249) 11.398 15.865 ( -8.970 0.000 -11.262) 14.397 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 20.434 0.000 0.166) 20.435 1.885 ( 12.676 0.000 1.158) 12.729 2.068 ( 4.072 0.000 -1.567) 4.363 2.302 ( 1.222 0.000 0.194) 1.237 2.334 ( 1.913 0.000 -0.136) 1.918 2.585 ( 5.439 0.000 -5.179) 7.510 2.707 ( 2.218 0.000 -0.813) 2.362 3.051 ( 8.231 0.000 6.981) 10.792 3.074 ( -2.215 0.000 -0.011) 2.215 3.751 ( 17.248 0.000 -3.832) 17.668 4.606 ( 15.610 0.000 -1.777) 15.711 4.932 ( -3.490 0.000 1.895) 3.971 8.501 ( -20.090 0.000 1.650) 20.158 9.979 ( 27.222 0.000 0.455) 27.226 10.442 ( 16.109 0.000 0.655) 16.122 10.560 ( 32.059 0.000 -0.319) 32.060 11.991 ( -4.294 0.000 2.485) 4.961 12.227 ( -1.560 0.000 -0.023) 1.560 13.008 ( 7.002 0.000 -3.693) 7.916 13.260 ( -16.528 0.000 0.430) 16.534 13.573 ( -8.275 0.000 -0.424) 8.286 14.677 ( 9.731 0.000 6.829) 11.888 15.265 ( -12.726 0.000 -0.218) 12.727 15.676 ( -9.505 0.000 -7.906) 12.363 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 18.227 0.000 1.272) 18.272 2.091 ( 8.113 0.000 0.340) 8.120 2.133 ( 2.479 0.000 -0.312) 2.499 2.318 ( 0.259 0.000 -0.217) 0.338 2.357 ( 0.814 0.000 -0.062) 0.816 2.592 ( -1.974 0.000 -1.991) 2.804 2.759 ( 1.350 0.000 -6.022) 6.172 3.033 ( -1.812 0.000 -0.043) 1.813 3.134 ( 0.645 0.000 8.164) 8.189 4.082 ( 14.483 0.000 -5.958) 15.660 4.869 ( 10.420 0.000 -1.146) 10.483 4.937 ( 2.972 0.000 1.981) 3.572 8.125 ( -16.525 0.000 -2.593) 16.728 10.467 ( 20.745 0.000 0.360) 20.748 10.705 ( 10.223 0.000 0.342) 10.229 11.194 ( 31.102 0.000 -0.097) 31.102 11.855 ( -6.635 0.000 0.354) 6.645 12.238 ( 0.731 0.000 0.891) 1.153 12.891 ( -20.371 0.000 0.637) 20.381 13.172 ( 8.434 0.000 -2.371) 8.761 13.410 ( -7.620 0.000 -0.705) 7.652 14.835 ( 5.887 0.000 6.742) 8.950 15.020 ( -11.061 0.000 -0.062) 11.061 15.505 ( -7.252 0.000 -4.102) 8.331 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 0.812 0.000 0.248) 0.849 2.191 ( 8.582 0.000 3.989) 9.464 2.211 ( 3.588 0.000 -0.214) 3.595 2.311 ( -0.748 0.000 -0.196) 0.773 2.378 ( 1.501 0.000 -0.215) 1.516 2.551 ( -1.726 0.000 -1.343) 2.187 2.748 ( -1.632 0.000 -9.521) 9.660 3.007 ( -0.724 0.000 -0.052) 0.726 3.120 ( -0.899 0.000 8.521) 8.568 4.286 ( 5.387 0.000 -7.437) 9.183 4.995 ( 2.347 0.000 2.271) 3.266 5.015 ( 3.457 0.000 -0.506) 3.494 7.887 ( -6.468 0.000 -5.815) 8.698 10.763 ( 8.018 0.000 0.323) 8.024 10.843 ( 3.543 0.000 0.424) 3.568 11.760 ( 23.234 0.000 -0.112) 23.234 11.762 ( -2.458 0.000 -1.930) 3.125 12.245 ( 0.145 0.000 2.307) 2.312 12.473 ( -19.416 0.000 0.898) 19.437 13.294 ( -3.345 0.000 -0.883) 3.460 13.303 ( 3.802 0.000 -0.867) 3.899 14.854 ( -4.399 0.000 -0.787) 4.469 14.914 ( 1.640 0.000 6.488) 6.692 15.403 ( -2.691 0.000 -1.795) 3.235 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 7.282 7.282 11.444) 15.395 0.630 ( 11.469 11.469 8.179) 18.166 1.394 ( 28.343 28.343 3.507) 40.236 1.860 ( 6.609 6.609 -6.602) 11.443 1.935 ( 8.769 8.769 -0.761) 12.424 2.250 ( 2.436 2.436 2.091) 4.030 2.395 ( 4.544 4.544 -4.331) 7.750 2.738 ( -1.887 -1.887 1.349) 2.990 3.187 ( -2.853 -2.853 1.171) 4.201 3.346 ( 7.755 7.755 0.312) 10.972 3.779 ( 3.442 3.442 0.283) 4.876 5.541 ( -9.019 -9.019 2.293) 12.960 8.444 ( 0.155 0.155 1.202) 1.222 8.841 ( -4.849 -4.849 -0.121) 6.858 9.413 ( -3.002 -3.002 0.626) 4.292 9.518 ( 23.953 23.953 0.981) 33.890 11.074 ( 41.090 41.090 -50.635) 77.076 12.920 ( -4.128 -4.128 -0.807) 5.893 13.155 ( -18.417 -18.417 39.938) 47.681 13.757 ( -7.773 -7.773 -0.115) 10.993 13.797 ( -7.143 -7.143 0.476) 10.113 14.164 ( 11.073 11.073 4.712) 16.353 15.799 ( 3.048 3.048 -23.523) 23.915 16.110 ( 2.040 2.040 -10.540) 10.928 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 15.574 6.975 3.660) 17.452 1.040 ( 24.163 -5.180 4.503) 25.119 1.935 ( 23.994 17.807 -0.223) 29.881 1.973 ( 5.908 10.326 -4.987) 12.900 2.188 ( 13.173 2.911 2.033) 13.643 2.303 ( 3.102 5.169 1.991) 6.348 2.493 ( 6.495 1.557 -3.760) 7.664 2.762 ( 3.349 2.918 0.469) 4.466 3.126 ( -2.372 -1.302 0.032) 2.706 3.492 ( 5.799 12.011 0.467) 13.346 3.941 ( 13.166 0.010 -1.701) 13.275 5.311 ( -13.100 -4.601 2.474) 14.103 8.648 ( 18.267 -18.618 1.004) 26.103 8.859 ( 4.549 -19.932 1.572) 20.505 9.314 ( -5.117 -4.085 0.641) 6.579 10.011 ( 24.152 21.106 1.804) 32.125 11.716 ( 24.024 21.161 -24.724) 40.451 12.736 ( -15.335 -2.511 16.734) 22.837 12.879 ( -6.029 -8.565 8.259) 13.338 13.583 ( -9.979 -13.279 0.423) 16.616 13.665 ( -6.705 -13.241 0.348) 14.846 14.409 ( 13.124 15.140 6.153) 20.960 15.716 ( -8.649 -0.870 -6.765) 11.015 16.150 ( -0.097 13.214 -18.226) 22.512 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 19.301 5.542 0.559) 20.088 1.498 ( 20.846 -5.311 2.144) 21.618 2.085 ( 5.527 10.176 -3.896) 12.218 2.255 ( 7.066 5.090 -0.294) 8.714 2.339 ( 1.904 3.440 2.239) 4.525 2.467 ( 14.113 7.500 0.330) 15.986 2.673 ( 7.904 2.557 -4.610) 9.501 2.848 ( 6.540 0.349 4.266) 7.816 3.101 ( -0.411 0.933 -0.947) 1.392 3.624 ( 9.124 13.559 -1.012) 16.374 4.261 ( 17.634 -0.635 -1.847) 17.742 5.061 ( -10.985 -2.422 2.355) 11.493 8.826 ( -11.133 -7.374 3.927) 13.919 9.105 ( 26.261 -26.786 0.687) 37.518 9.370 ( 13.266 -29.682 -0.538) 32.516 10.458 ( 20.533 13.350 1.278) 24.525 12.061 ( 10.707 14.738 -7.351) 19.644 12.457 ( -11.503 3.843 9.218) 15.234 12.820 ( -0.248 -9.733 -2.215) 9.985 13.353 ( -13.226 -16.505 0.815) 21.166 13.521 ( -7.612 -15.580 0.212) 17.341 14.672 ( 12.893 17.896 6.454) 22.982 15.510 ( -11.542 -1.319 -1.291) 11.688 16.091 ( -5.391 19.722 -13.381) 24.435 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 20.114 4.690 0.136) 20.654 1.854 ( 14.787 -1.968 0.884) 14.943 2.186 ( 4.521 10.367 -2.693) 11.626 2.335 ( 2.367 4.259 0.958) 4.966 2.358 ( 0.440 2.397 1.133) 2.688 2.696 ( 8.016 5.206 -3.519) 10.186 2.720 ( -0.896 4.452 -2.012) 4.967 3.004 ( 4.970 -2.939 2.236) 6.192 3.103 ( 1.373 2.733 2.624) 4.030 3.875 ( 15.196 11.498 -3.122) 19.310 4.602 ( 15.837 -0.253 -1.421) 15.903 4.909 ( -3.750 -2.289 1.892) 4.783 8.504 ( -18.719 0.045 1.656) 18.793 9.650 ( 27.524 -29.447 0.485) 40.311 9.733 ( 20.569 -43.621 0.241) 48.228 10.828 ( 16.728 1.175 -0.048) 16.769 12.138 ( -2.049 13.513 2.708) 13.933 12.307 ( -3.328 3.429 -0.062) 4.779 12.847 ( 0.926 -14.335 -4.103) 14.939 13.058 ( -16.224 -17.401 1.043) 23.814 13.385 ( -4.826 -12.756 -0.124) 13.639 14.907 ( 10.410 19.697 6.467) 23.198 15.272 ( -11.957 0.167 0.102) 11.959 15.959 ( -7.307 23.709 -8.029) 26.076 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 18.039 4.279 1.137) 18.574 2.088 ( 8.838 0.248 -0.018) 8.842 2.263 ( 3.240 11.109 -1.574) 11.678 2.362 ( 0.256 5.490 1.027) 5.592 2.367 ( 0.713 1.236 -0.036) 1.428 2.687 ( -1.944 6.744 -1.076) 7.100 2.795 ( 2.227 4.343 -5.800) 7.581 3.018 ( -1.173 -0.861 -0.578) 1.566 3.133 ( -0.127 0.106 6.912) 6.914 4.170 ( 13.063 8.451 -5.005) 16.343 4.869 ( 10.469 0.067 -0.879) 10.506 4.907 ( 2.812 -2.887 1.895) 4.454 8.146 ( -15.955 1.874 -2.341) 16.234 10.119 ( 17.152 -43.917 0.423) 47.150 10.161 ( 22.444 -28.257 0.508) 36.089 11.124 ( 12.853 -16.641 -0.924) 21.047 12.083 ( -1.368 17.778 1.216) 17.872 12.280 ( -0.044 -1.549 0.431) 1.609 12.705 ( -17.345 -15.086 0.559) 22.994 12.786 ( -8.565 -28.238 -1.365) 29.540 13.372 ( 2.965 -4.167 -0.842) 5.184 15.043 ( -6.359 6.465 0.601) 9.089 15.087 ( 3.391 17.649 5.781) 18.879 15.822 ( -5.949 26.201 -4.426) 27.230 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 3.024 0.618 -0.903) 3.215 2.228 ( 8.509 4.294 3.035) 10.003 2.313 ( 1.362 12.698 0.014) 12.771 2.356 ( -0.672 5.073 0.267) 5.124 2.388 ( 1.864 1.088 -0.120) 2.162 2.648 ( -1.839 7.515 -1.981) 7.986 2.798 ( -1.079 5.531 -7.333) 9.248 2.998 ( -0.540 -0.688 -0.463) 0.990 3.110 ( -1.154 -0.867 7.435) 7.574 4.355 ( 4.942 6.795 -6.278) 10.488 4.963 ( 2.081 -3.218 2.348) 4.494 5.016 ( 3.717 0.259 -0.531) 3.764 7.916 ( -6.286 2.558 -5.354) 8.644 10.365 ( 6.660 -38.185 0.203) 38.762 10.493 ( 9.346 -24.818 0.499) 26.525 11.317 ( 5.611 -34.872 -1.091) 35.337 12.131 ( 7.006 13.730 0.229) 15.416 12.302 ( 1.710 1.366 1.560) 2.688 12.365 ( -15.460 -2.703 0.636) 15.707 12.609 ( -6.955 -43.885 -0.751) 44.439 13.438 ( 2.279 -2.259 -0.618) 3.268 14.915 ( -3.629 6.075 -0.807) 7.122 15.166 ( 2.102 21.607 6.655) 22.706 15.738 ( -2.258 27.490 -2.654) 27.710 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 13.611 13.611 1.480) 19.306 1.120 ( 13.014 13.014 4.189) 18.876 2.189 ( 8.881 8.881 -7.865) 14.819 2.242 ( 9.750 9.750 0.704) 13.807 2.302 ( 10.748 10.748 2.764) 15.449 2.416 ( 6.301 6.301 3.238) 9.481 2.536 ( 4.089 4.089 -1.151) 5.897 2.831 ( 2.376 2.376 0.148) 3.363 3.145 ( 3.614 3.614 -3.609) 6.257 3.761 ( 12.470 12.470 0.427) 17.641 3.988 ( 7.110 7.110 -1.266) 10.135 5.176 ( -8.706 -8.706 2.572) 12.577 8.429 ( -1.319 -1.319 1.522) 2.407 8.549 ( -9.695 -9.695 1.175) 13.762 9.201 ( -8.053 -8.053 0.893) 11.423 10.356 ( 13.214 13.214 3.167) 18.953 12.123 ( 17.792 17.792 -11.720) 27.757 12.612 ( -12.240 -12.240 -2.075) 17.434 12.734 ( -2.071 -2.071 14.745) 15.033 13.290 ( -15.728 -15.728 0.409) 22.247 13.424 ( -10.646 -10.646 0.800) 15.078 14.737 ( 17.053 17.053 6.255) 24.914 15.618 ( -7.582 -7.582 -1.464) 10.823 16.393 ( 8.650 8.650 -17.484) 21.338 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 17.655 11.495 0.204) 21.069 1.474 ( 20.190 4.145 2.593) 20.774 2.310 ( 4.449 10.772 -6.028) 13.121 2.352 ( 2.823 3.186 1.015) 4.376 2.479 ( 4.117 11.382 2.976) 12.464 2.563 ( 9.607 3.385 1.136) 10.249 2.722 ( 12.081 1.886 -0.584) 12.242 2.847 ( 0.691 -0.794 1.211) 1.605 3.223 ( 2.549 10.016 -4.862) 11.421 3.948 ( 8.958 17.976 -0.442) 20.089 4.264 ( 17.703 1.649 -0.846) 17.799 4.988 ( -9.317 -4.938 2.354) 10.804 8.483 ( 2.170 -23.899 2.027) 24.083 8.581 ( 15.130 -21.731 1.050) 26.500 8.987 ( -12.633 -10.908 0.476) 16.698 10.551 ( 6.869 -2.411 2.375) 7.658 12.310 ( -9.839 -8.434 -2.746) 13.247 12.411 ( 3.165 5.673 0.666) 6.530 12.743 ( 1.321 5.166 0.586) 5.365 12.969 ( -15.811 -21.166 1.102) 26.443 13.239 ( -7.586 -12.342 0.802) 14.509 15.067 ( 15.596 20.394 5.958) 26.356 15.448 ( -8.983 -4.195 -0.070) 9.915 16.477 ( 0.369 16.372 -11.787) 20.177 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 19.156 9.827 0.106) 21.530 1.856 ( 17.189 3.101 0.994) 17.494 2.372 ( 1.503 4.374 -1.584) 4.889 2.394 ( 2.221 5.936 -1.941) 6.629 2.554 ( 3.860 14.785 3.054) 15.583 2.719 ( 5.350 1.025 0.199) 5.451 2.836 ( 2.242 2.240 -1.734) 3.613 2.970 ( 7.740 0.173 0.913) 7.795 3.227 ( -1.697 9.591 -2.269) 10.001 4.163 ( 12.129 16.440 -1.920) 20.520 4.610 ( 16.188 1.629 -0.601) 16.281 4.844 ( -4.391 -4.218 1.896) 6.377 8.468 ( -10.419 -6.003 1.960) 12.183 8.855 ( 7.503 -40.668 -0.771) 41.362 8.986 ( 23.163 -33.883 0.879) 41.053 10.640 ( 1.922 -16.544 0.304) 16.658 12.048 ( -13.430 -27.445 -1.525) 30.593 12.391 ( -9.629 0.989 2.000) 9.884 12.674 ( -5.839 -5.810 -1.410) 8.357 12.753 ( -7.077 -1.459 1.455) 7.371 13.171 ( 1.482 -9.476 -0.437) 9.601 15.273 ( -6.891 1.910 0.091) 7.152 15.349 ( 11.188 21.355 5.661) 24.764 16.436 ( -3.757 21.579 -7.125) 23.033 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 17.585 8.762 0.655) 19.657 2.132 ( 10.294 4.712 -0.350) 11.327 2.389 ( 0.647 1.589 -0.164) 1.724 2.436 ( 1.767 7.054 -1.642) 7.455 2.624 ( 2.899 16.834 0.928) 17.107 2.784 ( 1.807 4.175 -0.258) 4.556 2.895 ( 3.165 2.456 -1.990) 4.473 3.038 ( -0.678 3.109 -0.162) 3.186 3.177 ( -3.055 6.193 0.841) 6.956 4.395 ( 10.289 13.466 -3.108) 17.230 4.822 ( 1.718 -5.378 1.814) 5.930 4.884 ( 10.921 1.664 -0.379) 11.053 8.175 ( -14.868 -0.123 -1.716) 14.967 9.164 ( 19.757 -49.522 0.421) 53.320 9.479 ( 24.606 -37.551 0.540) 44.898 10.609 ( -5.506 -31.318 -0.902) 31.812 11.784 ( -13.191 -40.466 -0.844) 42.570 12.118 ( -13.796 -19.262 0.833) 23.707 12.532 ( -9.801 -1.573 -0.104) 9.926 12.669 ( -0.452 13.326 1.847) 13.461 13.240 ( 3.779 -9.349 -0.895) 10.123 15.149 ( -4.738 6.855 -0.498) 8.348 15.541 ( 7.339 23.289 5.786) 25.094 16.354 ( -3.937 24.631 -4.318) 25.315 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 3.204 5.404 -1.474) 6.453 2.344 ( 5.729 6.655 1.155) 8.857 2.420 ( 3.738 3.339 -0.144) 5.014 2.464 ( 1.349 6.480 0.323) 6.627 2.663 ( 0.943 17.619 -1.134) 17.681 2.793 ( -0.972 8.636 -1.571) 8.832 2.946 ( 1.591 5.258 -1.573) 5.714 2.993 ( -2.098 1.348 0.011) 2.494 3.117 ( -2.249 3.895 2.080) 4.955 4.542 ( 3.967 11.476 -3.882) 12.748 4.869 ( 1.836 -6.075 2.136) 6.696 5.033 ( 3.835 1.687 -0.220) 4.196 7.956 ( -6.037 -0.146 -3.991) 7.238 9.533 ( 13.703 -42.549 0.185) 44.702 9.881 ( 12.728 -34.564 0.466) 36.836 10.443 ( -8.349 -49.286 -0.704) 49.993 11.552 ( -8.009 -52.342 -0.252) 52.951 11.923 ( -5.079 -21.758 0.491) 22.348 12.378 ( -4.360 -1.475 0.855) 4.682 12.670 ( 0.167 19.262 0.933) 19.285 13.293 ( 1.368 -11.602 -0.722) 11.705 15.088 ( -1.479 10.951 -0.804) 11.080 15.638 ( 2.424 23.662 5.791) 24.480 16.296 ( -1.592 26.038 -3.056) 26.265 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 15.604 15.604 0.125) 22.068 1.666 ( 14.328 14.328 2.353) 20.399 2.396 ( 1.416 1.416 0.331) 2.030 2.480 ( 5.662 5.662 -5.821) 9.900 2.605 ( 4.501 4.501 0.488) 6.385 2.763 ( 6.105 6.105 3.064) 9.161 2.784 ( 11.642 11.642 1.958) 16.580 2.832 ( -0.047 -0.047 0.080) 0.104 3.388 ( 4.846 4.846 -6.431) 9.397 4.289 ( 13.469 13.469 0.354) 19.051 4.373 ( 11.892 11.892 -0.842) 16.839 4.869 ( -6.677 -6.677 2.218) 9.700 8.092 ( -12.813 -12.813 0.853) 18.141 8.318 ( -4.227 -4.227 1.052) 6.070 8.754 ( -14.262 -14.262 0.785) 20.185 10.442 ( -6.968 -6.968 1.938) 10.043 11.900 ( -23.273 -23.273 -1.769) 32.961 12.500 ( -23.965 -23.965 0.391) 33.894 12.654 ( 10.376 10.376 0.767) 14.694 12.874 ( 4.101 4.101 -0.260) 5.805 13.016 ( -9.695 -9.695 0.925) 13.742 15.364 ( -3.108 -3.108 0.079) 4.396 15.454 ( 17.263 17.263 5.322) 24.986 16.707 ( 6.866 6.866 -8.453) 12.874 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 17.520 13.682 0.197) 22.230 1.990 ( 16.686 10.167 1.406) 19.590 2.413 ( 0.551 1.633 0.101) 1.726 2.547 ( 2.040 7.452 -3.396) 8.439 2.714 ( 5.482 1.004 -0.581) 5.603 2.837 ( 2.832 3.454 -0.520) 4.497 2.865 ( 4.233 7.149 2.935) 8.812 3.041 ( 10.691 8.497 1.087) 13.699 3.412 ( -1.697 7.331 -4.956) 9.011 4.498 ( 9.842 16.548 -0.792) 19.270 4.683 ( 15.181 5.550 -0.216) 16.165 4.747 ( -4.538 -5.078 1.929) 7.078 8.009 ( 4.297 -31.107 0.379) 31.405 8.390 ( 0.276 -17.243 -0.107) 17.245 8.431 ( -6.560 -16.822 1.088) 18.089 10.288 ( -9.374 -16.794 0.604) 19.243 11.436 ( -23.197 -31.519 -0.972) 39.147 12.005 ( -24.409 -28.398 0.348) 37.448 12.717 ( -10.705 -0.462 -1.248) 10.787 12.855 ( 4.656 8.026 2.789) 9.689 12.979 ( 1.680 -9.433 -0.420) 9.591 15.318 ( -1.090 3.464 -0.366) 3.650 15.759 ( 12.888 18.492 4.894) 23.065 16.774 ( 0.552 12.186 -5.548) 13.400 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 12.376 10.125 -0.284) 15.993 2.295 ( 15.543 11.717 0.679) 19.477 2.424 ( 0.580 1.912 -0.002) 1.999 2.578 ( 1.230 7.027 -1.292) 7.250 2.804 ( 3.468 2.151 -1.528) 4.358 2.902 ( 3.663 1.206 -1.474) 4.128 2.951 ( 3.382 7.113 3.057) 8.449 3.179 ( 2.954 13.746 0.751) 14.080 3.353 ( -3.586 9.083 -3.267) 10.297 4.664 ( 4.450 6.030 -0.875) 7.545 4.714 ( 3.621 1.587 1.081) 4.099 4.948 ( 10.519 4.774 -0.010) 11.551 8.010 ( -14.287 -25.967 -1.113) 29.658 8.304 ( 18.228 -26.912 0.384) 32.507 8.764 ( 22.107 -32.161 0.438) 39.029 10.010 ( -19.825 -25.906 -0.474) 32.625 10.976 ( -22.910 -38.668 -0.098) 44.946 11.587 ( -16.099 -31.852 0.559) 35.694 12.464 ( -12.365 -5.699 -0.169) 13.616 12.946 ( 3.419 8.566 1.247) 9.307 12.995 ( 0.158 -11.967 -0.202) 11.969 15.316 ( 0.627 9.518 -0.802) 9.572 15.962 ( 7.556 18.533 4.621) 20.541 16.757 ( -1.588 15.608 -3.695) 16.117 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 3.510 9.766 -1.259) 10.454 2.429 ( 0.330 2.905 -0.205) 2.931 2.568 ( 7.925 10.346 0.096) 13.032 2.600 ( 2.097 7.174 0.569) 7.496 2.846 ( 0.579 4.037 -2.542) 4.806 2.967 ( 2.081 1.103 -0.856) 2.506 2.977 ( -0.424 1.987 2.374) 3.124 3.189 ( -0.570 20.641 0.822) 20.665 3.291 ( -2.009 10.456 -2.291) 10.891 4.707 ( 1.355 -6.321 0.788) 6.512 4.810 ( 3.091 11.149 -0.842) 11.600 5.091 ( 3.695 4.197 0.040) 5.592 7.783 ( -6.422 -21.250 -1.683) 22.262 8.796 ( 27.415 -29.154 -0.200) 40.019 9.184 ( 15.672 -33.923 0.189) 37.369 9.508 ( -27.806 -39.812 -0.937) 48.570 10.570 ( -14.684 -44.562 0.681) 46.924 11.386 ( -4.570 -31.994 0.770) 32.327 12.279 ( -5.225 -8.268 0.095) 9.781 12.985 ( 0.496 -13.122 -0.616) 13.145 12.998 ( 0.445 7.480 1.134) 7.578 15.330 ( 0.498 12.745 -1.020) 12.795 16.062 ( 2.451 18.396 4.508) 19.098 16.729 ( -0.858 17.215 -2.843) 17.470 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 15.721 15.721 0.468) 22.238 2.239 ( 14.032 14.032 1.321) 19.888 2.442 ( 1.286 1.286 0.206) 1.830 2.668 ( 3.920 3.920 -3.862) 6.756 2.742 ( 2.775 2.775 0.012) 3.925 2.870 ( 2.295 2.295 -1.770) 3.696 2.994 ( 5.078 5.078 3.087) 7.816 3.280 ( 12.822 12.822 1.278) 18.177 3.497 ( 1.568 1.568 -4.509) 5.025 4.629 ( -5.359 -5.359 1.561) 7.738 4.792 ( 11.326 11.326 0.164) 16.018 4.850 ( 10.800 10.800 -0.496) 15.281 7.536 ( -15.816 -15.816 -0.349) 22.371 8.133 ( -14.080 -14.080 0.100) 19.913 8.152 ( -3.847 -3.847 0.541) 5.467 9.995 ( -13.776 -13.776 1.037) 19.510 10.830 ( -29.137 -29.137 -0.172) 41.207 11.402 ( -30.524 -30.524 -0.038) 43.167 12.624 ( -10.491 -10.491 0.305) 14.839 12.722 ( -9.808 -9.808 -2.139) 14.034 13.047 ( 7.018 7.018 2.803) 10.313 15.408 ( 5.236 5.236 -0.824) 7.451 16.072 ( 12.815 12.815 4.083) 18.577 16.935 ( 4.641 4.641 -4.017) 7.695 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 1.393 2.141 0.398) 2.585 2.501 ( 10.873 12.285 0.510) 16.413 2.556 ( 15.012 13.929 0.542) 20.485 2.707 ( 0.964 5.735 -1.474) 5.999 2.819 ( 3.808 0.072 -1.220) 3.999 2.929 ( 3.401 2.085 -1.601) 4.299 3.072 ( 2.157 5.916 2.331) 6.715 3.494 ( 2.438 9.301 -1.856) 9.793 3.501 ( 4.882 11.771 -0.628) 12.759 4.546 ( -2.443 -7.267 1.281) 7.773 4.963 ( 6.784 12.625 -0.302) 14.335 5.067 ( 9.298 6.845 -0.070) 11.546 7.315 ( -9.263 -33.313 -0.162) 34.577 7.965 ( 2.319 -15.026 -0.770) 15.223 8.269 ( 13.509 -16.460 0.235) 21.296 9.642 ( -24.153 -11.585 0.875) 26.802 10.278 ( -26.176 -31.054 0.573) 40.618 10.884 ( -19.082 -37.924 0.324) 42.456 12.320 ( -16.179 -8.216 -0.438) 18.150 12.606 ( -3.882 -21.698 -1.057) 22.068 13.154 ( 3.784 7.649 2.125) 8.794 15.509 ( 4.493 9.360 -1.218) 10.454 16.270 ( 7.224 12.363 3.519) 14.745 16.984 ( 0.827 7.607 -2.938) 8.197 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 0.371 2.137 0.289) 2.188 2.650 ( 3.756 12.314 -0.443) 12.882 2.718 ( 0.290 5.654 -0.012) 5.662 2.814 ( 9.217 12.738 0.422) 15.729 2.873 ( 1.430 -0.252 -1.651) 2.198 2.989 ( 1.981 1.559 -1.104) 2.752 3.066 ( -2.302 6.654 2.209) 7.380 3.474 ( -0.775 7.647 -2.659) 8.133 3.600 ( 2.144 19.250 0.594) 19.378 4.532 ( 0.322 -9.567 0.992) 9.624 5.060 ( 2.615 11.995 -0.419) 12.284 5.195 ( 3.311 5.922 0.061) 6.785 7.151 ( -5.375 -36.930 0.139) 37.319 8.249 ( 21.745 -27.534 -1.663) 35.124 8.584 ( 13.457 -25.379 -0.212) 28.727 9.057 ( -29.688 -6.494 0.317) 30.392 9.829 ( -15.884 -29.035 1.354) 33.123 10.663 ( -4.454 -39.972 1.191) 40.237 12.072 ( -7.107 -11.768 -0.429) 13.754 12.553 ( -1.402 -24.242 -0.999) 24.303 13.203 ( 1.164 7.762 1.791) 8.051 15.573 ( 1.731 11.227 -1.428) 11.449 16.364 ( 2.295 12.016 3.239) 12.655 16.988 ( -0.077 9.108 -2.410) 9.422 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 1.357 1.357 0.748) 2.060 2.734 ( 9.757 9.757 0.191) 13.800 2.798 ( 3.076 3.076 -1.428) 4.578 2.825 ( 4.349 4.349 -0.059) 6.150 2.839 ( 10.793 10.793 0.669) 15.279 2.979 ( 2.681 2.681 -1.291) 4.005 3.180 ( 4.194 4.194 2.200) 6.326 3.568 ( 2.248 2.248 -3.051) 4.407 3.774 ( 11.473 11.473 0.427) 16.231 4.415 ( -5.416 -5.416 0.891) 7.711 5.169 ( 7.524 7.524 -0.010) 10.640 5.206 ( 6.816 6.816 -0.136) 9.641 6.769 ( -21.576 -21.576 0.400) 30.516 7.754 ( -3.478 -3.478 -1.951) 5.291 8.116 ( 0.178 0.178 -0.118) 0.278 9.445 ( -12.753 -12.753 2.359) 18.188 9.749 ( -21.928 -21.928 1.110) 31.031 10.163 ( -30.067 -30.067 0.286) 42.522 12.157 ( -12.793 -12.793 -0.422) 18.097 12.170 ( -15.291 -15.291 -1.182) 21.657 13.267 ( 3.862 3.862 2.054) 5.835 15.671 ( 6.612 6.612 -1.613) 9.488 16.459 ( 6.763 6.763 2.687) 9.934 17.081 ( 2.745 2.745 -2.332) 4.528 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 0.499 1.531 0.873) 1.831 2.810 ( 0.411 3.703 -0.005) 3.726 2.860 ( 1.486 1.618 -0.838) 2.351 2.889 ( 3.145 8.307 -0.033) 8.883 3.025 ( 1.569 1.831 -0.608) 2.487 3.069 ( 8.620 12.152 0.821) 14.921 3.210 ( -1.327 7.016 2.434) 7.543 3.595 ( 0.620 4.574 -2.830) 5.414 3.932 ( 3.902 13.702 -0.038) 14.247 4.347 ( -1.354 -8.493 0.318) 8.606 5.266 ( 2.433 8.358 -0.040) 8.705 5.310 ( 2.895 5.184 0.006) 5.938 6.466 ( -8.160 -29.556 0.864) 30.674 7.838 ( 8.295 -11.185 -3.067) 14.259 8.193 ( 4.444 -13.996 -0.735) 14.703 9.049 ( -19.725 2.322 2.141) 19.977 9.427 ( -9.338 -11.714 1.724) 15.079 9.840 ( -4.931 -40.850 1.681) 41.181 11.843 ( -9.275 -10.361 -0.694) 13.924 12.061 ( -2.769 -23.638 -0.900) 23.817 13.315 ( 1.152 3.817 1.987) 4.455 15.762 ( 2.362 7.495 -1.846) 8.073 16.546 ( 2.112 6.466 2.247) 7.164 17.111 ( 0.574 3.777 -2.012) 4.317 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 0.554 0.554 1.216) 1.446 2.859 ( 0.937 0.937 0.010) 1.325 2.865 ( 0.388 0.388 0.250) 0.603 3.027 ( 3.644 3.644 0.139) 5.156 3.054 ( 0.962 0.962 -0.157) 1.370 3.265 ( 6.573 6.573 1.750) 9.459 3.309 ( 2.028 2.028 2.082) 3.544 3.657 ( 1.593 1.593 -2.805) 3.597 4.127 ( 5.198 5.198 -0.679) 7.383 4.219 ( -3.604 -3.604 -0.485) 5.119 5.380 ( 2.850 2.850 0.035) 4.031 5.387 ( 2.265 2.265 0.052) 3.203 6.044 ( -11.471 -11.471 1.151) 16.264 7.795 ( 3.581 3.581 -4.458) 6.747 8.014 ( -4.298 -4.298 -1.192) 6.194 9.065 ( -5.340 -5.340 3.287) 8.237 9.180 ( -15.807 -15.807 2.380) 22.481 9.319 ( -1.547 -1.547 2.018) 2.976 11.687 ( -7.105 -7.105 -0.792) 10.079 11.698 ( -7.934 -7.934 -0.714) 11.243 13.363 ( 1.118 1.118 2.063) 2.599 15.864 ( 2.615 2.615 -2.101) 4.254 16.629 ( 2.001 2.001 1.710) 3.306 17.155 ( 0.936 0.936 -1.787) 2.224 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 0.000 11.997) 11.997 0.592 ( -0.000 0.000 11.997) 11.997 1.007 ( -0.000 0.000 19.911) 19.911 1.590 ( 0.000 0.000 -7.004) 7.004 1.590 ( 0.000 -0.000 -7.004) 7.004 2.234 ( 0.000 0.000 1.272) 1.272 2.234 ( 0.000 0.000 1.272) 1.272 2.884 ( 0.000 0.000 -13.607) 13.607 3.190 ( -0.000 0.000 0.208) 0.208 3.190 ( 0.000 0.000 0.208) 0.208 3.943 ( 0.000 0.000 5.303) 5.303 5.800 ( 0.000 0.000 -0.070) 0.070 8.455 ( 0.000 0.000 0.861) 0.861 8.455 ( 0.000 0.000 0.861) 0.861 8.916 ( 0.000 0.000 -1.036) 1.036 8.916 ( -0.000 0.000 -1.036) 1.036 9.477 ( 0.000 0.000 0.395) 0.395 12.992 ( 0.000 0.000 -0.131) 0.131 13.904 ( -0.000 -0.000 -0.291) 0.291 13.904 ( 0.000 0.000 -0.291) 0.291 13.955 ( 0.000 0.000 0.408) 0.408 13.955 ( -0.000 0.000 0.408) 0.408 15.492 ( 0.000 -0.000 3.738) 3.738 16.147 ( 0.000 0.000 -0.685) 0.685 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 2.735 0.000 14.918) 15.167 0.837 ( 20.073 0.000 8.221) 21.692 1.096 ( 21.596 0.000 2.557) 21.747 1.640 ( 4.735 0.000 -6.526) 8.063 1.805 ( 18.062 0.000 -1.869) 18.159 2.242 ( 0.754 0.000 1.194) 1.412 2.341 ( 7.735 0.000 3.352) 8.430 2.730 ( -7.699 0.000 -8.159) 11.218 3.181 ( -0.864 0.000 0.184) 0.884 3.291 ( 6.600 0.000 -0.681) 6.635 3.821 ( -4.057 0.000 3.818) 5.571 5.670 ( -11.428 0.000 1.218) 11.492 8.581 ( 12.414 0.000 0.830) 12.442 9.043 ( 12.557 0.000 -0.983) 12.596 9.101 ( 15.520 0.000 0.700) 15.535 9.462 ( -0.417 0.000 0.418) 0.590 9.635 ( 82.843 0.000 -22.162) 85.756 12.955 ( -3.442 0.000 -0.431) 3.469 13.759 ( -16.283 0.000 7.830) 18.068 13.866 ( -3.867 0.000 -0.263) 3.876 13.928 ( -2.689 0.000 0.377) 2.715 14.115 ( 14.085 0.000 6.621) 15.563 15.307 ( -11.807 0.000 -10.910) 16.076 16.087 ( -5.718 0.000 -0.628) 5.752 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 9.058 0.000 5.691) 10.698 1.260 ( 20.792 0.000 4.936) 21.370 1.656 ( 28.586 0.000 -2.804) 28.724 1.762 ( 7.048 0.000 -5.347) 8.847 2.205 ( 19.821 0.000 2.342) 19.959 2.262 ( 1.192 0.000 0.966) 1.534 2.440 ( 2.973 0.000 1.517) 3.337 2.729 ( 6.552 0.000 -2.927) 7.176 3.156 ( -1.616 0.000 0.124) 1.620 3.373 ( 1.825 0.000 0.681) 1.948 3.908 ( 12.141 0.000 -1.477) 12.230 5.401 ( -14.542 0.000 1.960) 14.673 8.932 ( 22.244 0.000 0.741) 22.257 9.221 ( -6.822 0.000 3.810) 7.814 9.401 ( 22.909 0.000 -0.831) 22.924 9.660 ( 21.028 0.000 0.392) 21.031 10.981 ( 50.356 0.000 -17.126) 53.189 12.871 ( -4.768 0.000 -0.257) 4.775 13.266 ( -29.924 0.000 14.236) 33.137 13.749 ( -7.887 0.000 -0.101) 7.888 13.849 ( -5.170 0.000 0.202) 5.173 14.401 ( 13.094 0.000 14.411) 19.471 15.231 ( 3.668 0.000 -26.671) 26.922 15.926 ( -10.263 0.000 -1.828) 10.425 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 17.724 0.000 1.018) 17.753 1.634 ( 16.505 0.000 3.151) 16.803 1.905 ( 6.961 0.000 -3.866) 7.963 2.129 ( 17.253 0.000 -3.955) 17.700 2.286 ( 1.164 0.000 0.609) 1.314 2.436 ( 4.034 0.000 3.124) 5.103 2.589 ( 9.640 0.000 -2.345) 9.921 2.926 ( 12.936 0.000 3.090) 13.300 3.118 ( -2.131 0.000 0.051) 2.132 3.442 ( 7.016 0.000 -1.266) 7.130 4.224 ( 17.794 0.000 -2.262) 17.938 5.130 ( -11.723 0.000 2.077) 11.906 8.963 ( -18.072 0.000 4.023) 18.514 9.436 ( 27.476 0.000 0.608) 27.483 9.930 ( 29.615 0.000 -0.600) 29.621 10.093 ( 20.530 0.000 1.009) 20.555 11.725 ( 26.565 0.000 -5.812) 27.193 12.622 ( -24.361 0.000 9.527) 26.157 12.869 ( -2.850 0.000 -3.727) 4.692 13.551 ( -12.042 0.000 0.175) 12.043 13.724 ( -7.302 0.000 -0.108) 7.303 14.638 ( 11.155 0.000 12.569) 16.805 15.322 ( 2.518 0.000 -15.554) 15.757 15.693 ( -12.405 0.000 -5.207) 13.453 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 20.627 0.000 0.117) 20.627 1.914 ( 11.656 0.000 1.896) 11.809 2.031 ( 5.590 0.000 -2.282) 6.038 2.306 ( 0.719 0.000 0.170) 0.739 2.325 ( 3.812 0.000 -0.810) 3.897 2.507 ( 3.148 0.000 -2.756) 4.184 2.693 ( 1.837 0.000 -0.637) 1.944 3.074 ( -2.264 0.000 -0.010) 2.264 3.173 ( 9.433 0.000 5.470) 10.904 3.671 ( 14.820 0.000 -4.089) 15.374 4.570 ( 16.272 0.000 -1.737) 16.365 4.969 ( -3.857 0.000 1.706) 4.218 8.533 ( -23.911 0.000 1.577) 23.963 9.989 ( 27.098 0.000 0.467) 27.102 10.453 ( 15.569 0.000 0.505) 15.577 10.553 ( 32.322 0.000 -0.332) 32.324 12.056 ( 2.532 0.000 4.078) 4.800 12.220 ( -9.550 0.000 -0.816) 9.585 12.929 ( 7.618 0.000 -4.173) 8.686 13.269 ( -16.279 0.000 0.458) 16.285 13.564 ( -8.601 0.000 -0.452) 8.613 14.846 ( 9.467 0.000 10.773) 14.342 15.254 ( -9.820 0.000 -1.304) 9.906 15.492 ( -6.591 0.000 -10.803) 12.655 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 19.883 0.000 0.756) 19.897 2.100 ( 6.894 0.000 0.597) 6.920 2.125 ( 3.984 0.000 -0.572) 4.025 2.313 ( 0.010 0.000 -0.216) 0.217 2.355 ( 0.368 0.000 -0.167) 0.404 2.544 ( 0.633 0.000 -2.700) 2.773 2.689 ( -2.230 0.000 -1.691) 2.799 3.032 ( -1.831 0.000 -0.042) 1.831 3.266 ( 0.556 0.000 5.658) 5.685 3.960 ( 12.753 0.000 -6.166) 14.165 4.847 ( 11.109 0.000 -1.056) 11.159 4.971 ( 3.022 0.000 1.453) 3.354 8.072 ( -20.740 0.000 -2.623) 20.905 10.475 ( 20.675 0.000 0.365) 20.679 10.711 ( 10.202 0.000 0.201) 10.204 11.192 ( 31.269 0.000 -0.104) 31.270 11.866 ( -10.340 0.000 0.688) 10.363 12.255 ( 2.984 0.000 0.845) 3.101 12.905 ( -20.174 0.000 0.682) 20.185 13.124 ( 10.391 0.000 -2.402) 10.665 13.395 ( -7.870 0.000 -0.748) 7.906 14.993 ( 1.365 0.000 8.314) 8.426 15.023 ( -7.605 0.000 1.823) 7.821 15.395 ( -3.766 0.000 -7.649) 8.526 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 1.340 0.000 0.316) 1.377 2.206 ( 2.799 0.000 -0.277) 2.812 2.268 ( 12.071 0.000 3.548) 12.582 2.307 ( -0.470 0.000 -0.202) 0.512 2.368 ( 2.238 0.000 -0.999) 2.451 2.532 ( -2.761 0.000 -0.368) 2.786 2.608 ( -4.460 0.000 -5.238) 6.879 3.005 ( -0.726 0.000 -0.051) 0.728 3.246 ( -1.268 0.000 4.881) 5.043 4.140 ( 4.778 0.000 -7.065) 8.529 5.000 ( 3.991 0.000 -0.633) 4.041 5.034 ( 2.113 0.000 1.280) 2.470 7.771 ( -8.223 0.000 -5.618) 9.959 10.770 ( 8.004 0.000 0.326) 8.011 10.852 ( 3.754 0.000 0.447) 3.781 11.724 ( -3.719 0.000 -1.877) 4.166 11.757 ( 22.891 0.000 -0.125) 22.892 12.291 ( 0.813 0.000 2.185) 2.331 12.492 ( -18.942 0.000 0.955) 18.966 13.275 ( -3.447 0.000 -0.930) 3.570 13.286 ( 4.728 0.000 -0.820) 4.799 14.837 ( -5.050 0.000 -0.830) 5.118 15.066 ( 1.205 0.000 9.248) 9.326 15.346 ( -1.099 0.000 -4.611) 4.740 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -0.034 -0.034 10.299) 10.299 0.798 ( 8.835 8.835 8.687) 15.218 1.437 ( 24.750 24.750 0.298) 35.003 1.723 ( 6.303 6.303 -7.212) 11.466 1.928 ( 12.334 12.334 0.400) 17.448 2.283 ( 2.612 2.612 1.352) 3.934 2.389 ( 4.078 4.078 3.840) 6.928 2.684 ( -1.387 -1.387 -6.877) 7.151 3.189 ( -2.325 -2.325 -0.617) 3.346 3.353 ( 7.837 7.837 0.308) 11.088 3.802 ( 0.069 0.069 1.748) 1.751 5.580 ( -8.604 -8.604 1.593) 12.271 8.470 ( 0.517 0.517 1.378) 1.561 8.836 ( -4.191 -4.191 -0.407) 5.941 9.427 ( -2.776 -2.776 0.752) 3.997 9.538 ( 25.382 25.382 0.996) 35.909 10.414 ( 54.838 54.838 -21.922) 80.591 12.903 ( -4.762 -4.762 -0.834) 6.787 13.639 ( -15.660 -15.660 13.879) 26.136 13.755 ( -7.528 -7.528 -0.091) 10.647 13.807 ( -7.102 -7.102 0.463) 10.054 14.325 ( 14.466 14.466 12.448) 23.948 15.304 ( 2.233 2.233 -23.735) 23.944 16.039 ( -4.537 -4.537 -1.209) 6.529 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 10.328 4.469 3.953) 11.927 1.137 ( 20.979 -4.262 5.166) 22.022 1.857 ( 7.326 8.700 -6.117) 12.914 1.927 ( 22.378 19.037 -0.916) 29.394 2.240 ( 16.546 3.626 2.355) 17.102 2.332 ( 2.499 5.961 1.086) 6.554 2.449 ( 2.920 0.995 -0.069) 3.085 2.751 ( 7.099 2.814 -1.634) 7.809 3.120 ( -3.578 -2.924 -0.565) 4.655 3.501 ( 5.301 11.647 0.449) 12.805 3.910 ( 11.841 0.449 -1.330) 11.924 5.357 ( -12.877 -4.422 2.071) 13.772 8.670 ( 17.845 -17.639 1.234) 25.121 8.886 ( 7.452 -21.360 1.035) 22.646 9.329 ( -6.057 -3.478 0.925) 7.045 10.048 ( 24.357 22.924 1.813) 33.497 11.366 ( 38.588 30.293 -12.894) 50.724 12.786 ( -6.565 -8.188 -1.052) 10.548 13.180 ( -26.293 -8.426 13.626) 30.790 13.593 ( -9.529 -13.244 0.591) 16.326 13.672 ( -6.871 -12.673 0.360) 14.420 14.598 ( 12.690 15.009 14.757) 24.578 15.418 ( 6.787 13.881 -24.443) 28.917 15.921 ( -6.738 0.693 -5.183) 8.529 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 17.770 5.082 0.705) 18.495 1.547 ( 19.098 -4.991 2.776) 19.933 2.001 ( 7.041 8.685 -4.476) 12.043 2.260 ( 9.469 9.110 0.657) 13.156 2.370 ( 1.324 6.237 0.923) 6.443 2.478 ( 8.451 5.629 0.807) 10.186 2.598 ( 9.374 1.394 -3.234) 10.014 2.920 ( 9.415 -0.720 3.539) 10.083 3.073 ( -0.381 -1.968 -2.000) 2.832 3.606 ( 7.128 14.112 -0.736) 15.827 4.224 ( 17.901 0.261 -1.784) 17.992 5.106 ( -11.306 -2.399 2.094) 11.746 8.906 ( -11.508 -7.857 4.016) 14.502 9.120 ( 25.916 -26.298 0.780) 36.930 9.357 ( 13.743 -30.177 -0.765) 33.168 10.484 ( 19.376 14.606 1.297) 24.299 11.957 ( 21.060 19.086 -3.823) 28.677 12.604 ( -15.530 -3.895 6.355) 17.226 12.771 ( -8.421 -7.162 -2.797) 11.403 13.369 ( -13.044 -15.970 0.725) 20.633 13.526 ( -7.748 -14.806 0.234) 16.712 14.841 ( 11.917 17.004 11.424) 23.699 15.456 ( -4.619 4.901 -5.617) 8.770 15.814 ( -3.055 15.715 -13.551) 20.975 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 20.391 4.671 0.113) 20.919 1.875 ( 13.634 -2.329 1.259) 13.888 2.131 ( 5.888 8.761 -2.827) 10.928 2.353 ( 1.763 3.317 0.868) 3.855 2.382 ( 0.133 6.316 1.302) 6.450 2.620 ( 4.576 9.981 -3.583) 11.549 2.703 ( 2.189 0.986 -0.538) 2.460 3.018 ( 0.231 -3.825 -0.161) 3.836 3.167 ( 7.421 -0.699 3.282) 8.144 3.813 ( 13.016 12.870 -2.972) 18.544 4.573 ( 16.361 0.446 -1.362) 16.424 4.945 ( -4.141 -2.301 1.696) 5.032 8.537 ( -22.383 0.102 1.596) 22.440 9.661 ( 27.400 -29.290 0.549) 40.112 9.736 ( 21.204 -43.990 0.130) 48.834 10.827 ( 15.445 1.473 -0.024) 15.516 12.197 ( 2.307 11.026 3.057) 11.673 12.311 ( -9.057 6.062 0.721) 10.922 12.758 ( 2.757 -14.584 -4.867) 15.619 13.076 ( -16.211 -16.834 0.768) 23.383 13.383 ( -5.543 -12.515 -0.109) 13.688 15.065 ( 10.151 18.697 9.787) 23.418 15.274 ( -11.582 0.431 0.087) 11.590 15.770 ( -2.499 24.315 -11.325) 26.939 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 19.523 4.100 0.791) 19.964 2.088 ( 7.792 -0.554 -0.001) 7.812 2.233 ( 4.427 9.317 -1.411) 10.411 2.364 ( -0.012 0.770 -0.204) 0.797 2.382 ( -0.340 8.162 1.002) 8.230 2.662 ( 0.211 9.251 -1.709) 9.410 2.718 ( -0.620 3.528 -2.128) 4.166 3.004 ( -1.080 -1.933 -0.817) 2.360 3.244 ( 0.233 -2.192 4.607) 5.107 4.071 ( 11.545 10.408 -4.832) 16.278 4.852 ( 11.147 0.543 -0.827) 11.191 4.941 ( 2.722 -3.007 1.422) 4.298 8.098 ( -19.904 2.367 -2.374) 20.185 10.128 ( 17.080 -43.904 0.468) 47.112 10.170 ( 22.435 -28.128 0.415) 35.981 11.105 ( 12.392 -16.963 -0.894) 21.026 12.110 ( -3.667 18.218 1.409) 18.637 12.289 ( 1.387 -2.936 0.412) 3.274 12.718 ( -14.299 -17.778 0.677) 22.825 12.756 ( -9.458 -23.429 -1.571) 25.315 13.355 ( 2.742 -4.239 -0.842) 5.119 15.045 ( -10.049 3.129 -0.065) 10.525 15.238 ( 6.438 19.917 9.341) 22.921 15.709 ( -3.154 26.285 -7.362) 27.478 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 2.401 -0.242 -0.921) 2.583 2.283 ( 8.240 4.620 2.152) 9.689 2.315 ( 4.227 9.456 0.488) 10.369 2.360 ( -1.092 5.115 0.097) 5.231 2.383 ( 3.713 2.728 -0.437) 4.628 2.611 ( -5.773 5.435 -1.373) 8.047 2.699 ( -0.380 9.868 -3.388) 10.441 2.986 ( -0.554 -1.584 -0.762) 1.843 3.220 ( -1.361 -2.557 4.236) 5.132 4.236 ( 4.409 9.075 -5.666) 11.572 4.999 ( 2.564 -2.697 1.138) 3.892 5.006 ( 3.503 -0.079 -0.339) 3.521 7.809 ( -7.935 3.459 -5.192) 10.093 10.370 ( 6.448 -38.350 0.265) 38.889 10.502 ( 9.349 -24.679 0.426) 26.394 11.294 ( 5.493 -34.083 -1.183) 34.543 12.137 ( 6.990 14.594 0.314) 16.185 12.333 ( 2.436 -0.895 1.541) 3.018 12.379 ( -15.660 -3.021 0.694) 15.964 12.593 ( -6.966 -42.203 -0.772) 42.781 13.425 ( 2.571 -2.230 -0.647) 3.464 14.899 ( -3.987 6.120 -0.805) 7.349 15.322 ( 2.007 21.093 9.472) 23.209 15.662 ( -1.287 26.783 -5.537) 27.380 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 11.737 11.737 1.402) 16.658 1.214 ( 11.718 11.718 5.280) 17.392 2.044 ( 8.962 8.962 -7.153) 14.553 2.268 ( 12.103 12.103 1.879) 17.220 2.355 ( 8.081 8.081 2.470) 11.692 2.458 ( 6.434 6.434 1.445) 9.213 2.505 ( 6.218 6.218 -2.025) 9.023 2.838 ( 4.585 4.585 0.684) 6.520 3.070 ( -1.064 -1.064 -3.914) 4.194 3.770 ( 12.485 12.485 0.423) 17.662 3.963 ( 7.269 7.269 -1.199) 10.349 5.225 ( -8.681 -8.681 2.234) 12.479 8.463 ( -1.392 -1.392 1.905) 2.739 8.568 ( -9.293 -9.293 0.662) 13.159 9.221 ( -8.037 -8.037 1.059) 11.415 10.419 ( 13.701 13.701 3.078) 19.619 11.953 ( 26.190 26.190 -6.396) 37.587 12.570 ( -12.648 -12.648 -2.076) 18.008 12.964 ( -11.781 -11.781 9.236) 19.049 13.298 ( -15.568 -15.568 0.329) 22.018 13.441 ( -10.397 -10.397 0.834) 14.728 14.910 ( 15.795 15.795 12.124) 25.415 15.559 ( -1.432 -1.432 -6.009) 6.341 16.035 ( 10.285 10.285 -17.657) 22.876 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 17.065 11.259 0.315) 20.447 1.532 ( 18.254 4.457 3.310) 19.080 2.197 ( 6.570 9.868 -5.572) 13.099 2.373 ( 1.686 2.212 1.019) 2.962 2.532 ( 6.375 8.494 2.709) 10.960 2.584 ( 7.740 5.998 0.972) 9.840 2.703 ( 9.715 7.625 -1.393) 12.428 2.889 ( 2.081 -2.075 3.508) 4.577 3.108 ( 3.812 5.504 -7.147) 9.793 3.940 ( 7.659 18.535 -0.280) 20.057 4.247 ( 18.033 2.506 -0.786) 18.224 5.033 ( -9.689 -4.978 2.104) 11.094 8.520 ( 3.737 -26.069 1.582) 26.383 8.606 ( 14.376 -21.316 1.503) 25.755 8.996 ( -14.093 -9.798 0.479) 17.171 10.599 ( 5.034 -1.915 2.386) 5.891 12.262 ( -8.230 -7.007 -2.116) 11.014 12.415 ( 9.639 4.680 -0.124) 10.716 12.756 ( -8.950 3.223 0.723) 9.539 12.990 ( -14.484 -20.634 1.031) 25.231 13.255 ( -7.999 -12.075 0.809) 14.506 15.215 ( 14.608 19.247 9.304) 25.893 15.446 ( -8.059 -3.433 -0.168) 8.761 16.214 ( 6.135 19.606 -14.833) 25.338 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 19.419 9.898 0.175) 21.796 1.879 ( 15.515 3.517 1.280) 15.960 2.312 ( 5.116 8.638 -3.266) 10.557 2.388 ( 0.138 1.460 0.066) 1.468 2.613 ( 2.709 13.684 3.116) 14.293 2.725 ( 5.068 2.635 0.404) 5.726 2.799 ( 2.242 4.501 -2.048) 5.430 2.987 ( 5.009 1.850 0.762) 5.394 3.175 ( 2.681 2.914 -2.900) 4.908 4.128 ( 10.784 17.650 -1.581) 20.744 4.599 ( 16.406 2.428 -0.553) 16.593 4.880 ( -4.820 -4.234 1.670) 6.630 8.508 ( -14.472 -5.062 1.945) 15.454 8.842 ( 9.401 -42.219 -0.488) 43.256 9.001 ( 22.915 -33.732 0.568) 40.783 10.646 ( -0.002 -16.252 0.332) 16.256 12.018 ( -12.748 -27.447 -1.475) 30.299 12.438 ( -12.764 -3.713 2.737) 13.572 12.640 ( -1.885 0.439 -2.143) 2.888 12.781 ( -6.547 -1.877 1.300) 6.933 13.163 ( -0.022 -10.111 -0.352) 10.117 15.277 ( -8.132 0.699 0.245) 8.166 15.481 ( 11.706 21.107 7.823) 25.372 16.273 ( 0.293 23.341 -9.410) 25.168 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 18.132 8.252 0.681) 19.933 2.125 ( 9.209 4.954 -0.408) 10.465 2.384 ( 0.387 1.833 -0.277) 1.894 2.404 ( 3.321 7.348 -1.591) 8.219 2.645 ( 0.504 14.371 1.174) 14.428 2.787 ( 1.693 6.938 0.659) 7.172 2.854 ( 2.961 4.642 -2.252) 5.949 3.022 ( -0.861 5.891 -1.256) 6.085 3.197 ( -0.998 -1.304 1.031) 1.939 4.338 ( 9.421 15.459 -2.619) 18.291 4.854 ( 1.726 -5.505 1.351) 5.925 4.877 ( 11.117 2.179 -0.349) 11.334 8.140 ( -17.968 0.554 -1.748) 18.062 9.173 ( 19.905 -49.484 0.455) 53.339 9.490 ( 24.508 -37.575 0.486) 44.864 10.591 ( -5.955 -31.144 -0.882) 31.721 11.767 ( -12.478 -40.011 -0.779) 41.919 12.136 ( -14.304 -19.743 0.861) 24.396 12.531 ( -8.278 -1.448 0.044) 8.403 12.704 ( -1.550 13.962 1.664) 14.146 13.221 ( 3.923 -9.438 -0.930) 10.263 15.140 ( -5.273 6.579 -0.406) 8.441 15.673 ( 7.364 21.886 7.625) 24.318 16.251 ( -1.879 25.390 -6.253) 26.216 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 2.611 5.257 -1.400) 6.035 2.366 ( 3.101 3.868 1.093) 5.077 2.414 ( 5.273 4.882 -0.527) 7.205 2.473 ( 5.221 6.649 0.413) 8.464 2.636 ( -1.486 12.844 -1.199) 12.986 2.779 ( -2.279 14.714 0.009) 14.890 2.916 ( 3.307 6.113 -1.551) 7.122 2.980 ( -2.854 5.216 -1.014) 6.031 3.157 ( -1.799 -2.855 1.797) 3.823 4.473 ( 3.673 14.000 -3.068) 14.795 4.902 ( 1.909 -6.357 1.248) 6.754 5.029 ( 3.923 2.034 -0.203) 4.424 7.876 ( -7.264 1.671 -3.899) 8.412 9.537 ( 13.268 -42.578 0.184) 44.598 9.890 ( 12.673 -34.728 0.424) 36.971 10.429 ( -7.877 -49.363 -0.771) 49.994 11.548 ( -7.586 -51.454 -0.141) 52.010 11.933 ( -5.316 -21.619 0.483) 22.268 12.395 ( -4.005 -2.298 0.835) 4.693 12.689 ( -0.261 19.816 0.938) 19.840 13.278 ( 1.481 -11.789 -0.745) 11.905 15.072 ( -1.660 10.857 -0.810) 11.013 15.771 ( 2.442 22.156 7.718) 23.589 16.219 ( -0.978 26.344 -5.005) 26.833 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 15.637 15.637 0.208) 22.115 1.721 ( 13.570 13.570 3.104) 19.440 2.365 ( 6.702 6.702 -5.739) 11.080 2.401 ( 0.978 0.978 0.146) 1.391 2.616 ( 4.270 4.270 0.571) 6.066 2.796 ( 1.470 1.470 -0.021) 2.079 2.814 ( 11.257 11.257 1.145) 15.961 2.889 ( 4.252 4.252 6.781) 9.063 3.233 ( 5.322 5.322 -9.886) 12.425 4.297 ( 13.392 13.392 0.355) 18.942 4.358 ( 11.964 11.964 -0.719) 16.934 4.912 ( -6.939 -6.939 1.965) 10.008 8.107 ( -13.309 -13.309 0.630) 18.832 8.342 ( -4.643 -4.643 1.349) 6.704 8.770 ( -14.464 -14.464 0.722) 20.468 10.481 ( -8.148 -8.148 1.963) 11.689 11.865 ( -22.605 -22.605 -1.745) 32.016 12.508 ( -24.119 -24.119 0.357) 34.112 12.665 ( 10.162 10.162 0.284) 14.375 12.873 ( 4.076 4.076 0.164) 5.766 13.034 ( -9.871 -9.871 0.912) 13.990 15.368 ( -3.757 -3.757 0.274) 5.320 15.578 ( 16.723 16.723 7.352) 24.766 16.517 ( 10.598 10.598 -10.613) 18.365 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 17.708 13.915 0.376) 22.524 2.022 ( 15.249 10.496 1.780) 18.598 2.414 ( 0.541 1.710 0.004) 1.794 2.473 ( 4.420 6.797 -3.930) 9.010 2.712 ( 4.686 0.884 0.251) 4.775 2.812 ( 1.624 0.273 -1.506) 2.231 2.948 ( 4.428 11.285 5.027) 13.123 3.067 ( 9.451 7.516 1.994) 12.239 3.291 ( 0.639 6.786 -7.704) 10.287 4.484 ( 9.056 17.561 -0.555) 19.766 4.680 ( 15.713 5.732 -0.071) 16.726 4.781 ( -5.215 -5.416 1.536) 7.674 8.015 ( 3.662 -32.435 0.231) 32.642 8.401 ( -3.322 -16.001 1.229) 16.389 8.441 ( -3.917 -17.687 -0.112) 18.116 10.300 ( -10.713 -16.412 0.613) 19.609 11.417 ( -22.317 -30.724 -0.960) 37.986 12.012 ( -24.321 -28.965 0.361) 37.824 12.696 ( -9.179 0.517 -0.891) 9.236 12.908 ( 2.666 1.355 2.604) 3.965 12.969 ( 1.946 -3.651 -0.641) 4.186 15.312 ( -1.647 2.987 -0.214) 3.418 15.870 ( 12.355 17.355 6.247) 22.201 16.648 ( 3.190 14.134 -7.033) 16.106 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 10.666 10.550 0.397) 15.008 2.304 ( 15.851 11.947 0.222) 19.850 2.423 ( 0.375 2.226 -0.115) 2.260 2.549 ( 3.206 6.878 -1.616) 7.758 2.785 ( 2.506 2.179 -0.410) 3.346 2.869 ( 3.714 0.694 -1.864) 4.213 3.019 ( 2.483 7.269 4.081) 8.698 3.193 ( 2.844 13.880 0.695) 14.185 3.275 ( -1.826 8.088 -4.773) 9.567 4.652 ( 6.799 13.963 -0.438) 15.537 4.730 ( 0.733 -5.199 0.652) 5.290 4.948 ( 10.603 4.916 -0.003) 11.687 7.988 ( -14.902 -24.513 -1.091) 28.708 8.312 ( 17.381 -28.100 0.364) 33.044 8.772 ( 21.887 -32.306 0.414) 39.025 10.001 ( -20.626 -25.071 -0.477) 32.468 10.975 ( -22.033 -37.902 -0.082) 43.841 11.599 ( -15.809 -32.071 0.580) 35.760 12.461 ( -11.927 -5.957 -0.142) 13.332 12.960 ( 1.387 -10.519 0.042) 10.610 13.002 ( 1.469 7.178 0.958) 7.389 15.300 ( 0.232 9.115 -0.757) 9.149 16.066 ( 7.354 17.117 5.789) 19.509 16.672 ( -0.190 16.606 -4.917) 17.319 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 2.926 10.642 -1.077) 11.090 2.425 ( 0.083 2.853 -0.203) 2.861 2.568 ( 5.432 9.239 -0.133) 10.718 2.614 ( 5.896 7.767 0.747) 9.780 2.804 ( -0.677 5.408 -1.680) 5.703 2.937 ( 2.355 0.716 -1.690) 2.986 3.035 ( -0.641 1.198 3.256) 3.528 3.204 ( -0.531 20.689 0.700) 20.708 3.237 ( -1.336 9.974 -3.234) 10.570 4.728 ( 1.698 -1.623 1.443) 2.757 4.788 ( 2.664 7.644 -1.509) 8.234 5.092 ( 3.720 4.337 0.049) 5.714 7.749 ( -6.793 -18.682 -1.672) 19.949 8.792 ( 27.184 -30.120 -0.208) 40.574 9.188 ( 15.409 -34.258 0.190) 37.564 9.489 ( -28.089 -39.700 -0.945) 48.642 10.584 ( -14.088 -43.757 0.687) 45.974 11.402 ( -4.463 -31.586 0.790) 31.910 12.281 ( -5.110 -8.922 0.108) 10.282 12.968 ( -0.007 -18.816 -0.885) 18.836 13.025 ( 0.660 13.455 1.389) 13.543 15.309 ( 0.378 12.395 -1.036) 12.444 16.163 ( 2.406 16.805 5.687) 17.904 16.662 ( -0.438 17.843 -4.032) 18.298 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 15.984 15.984 0.581) 22.612 2.271 ( 13.602 13.602 1.911) 19.330 2.445 ( 1.412 1.412 0.132) 2.002 2.587 ( 4.746 4.746 -4.237) 7.937 2.744 ( 2.568 2.568 0.267) 3.641 2.832 ( 2.094 2.094 -2.027) 3.589 3.073 ( 3.998 3.998 5.128) 7.633 3.303 ( 12.666 12.666 1.052) 17.944 3.390 ( 2.959 2.959 -6.518) 7.745 4.661 ( -5.553 -5.553 1.649) 8.024 4.795 ( 11.218 11.218 0.164) 15.865 4.838 ( 10.951 10.951 -0.651) 15.500 7.529 ( -16.053 -16.053 -0.341) 22.705 8.136 ( -14.981 -14.981 0.178) 21.187 8.162 ( -3.817 -3.817 0.452) 5.417 10.016 ( -13.432 -13.432 1.045) 19.024 10.827 ( -28.354 -28.354 -0.173) 40.099 11.402 ( -30.683 -30.683 -0.035) 43.392 12.630 ( -10.888 -10.888 0.303) 15.400 12.683 ( -9.172 -9.172 -1.747) 13.088 13.100 ( 6.499 6.499 2.402) 9.499 15.392 ( 4.734 4.734 -0.747) 6.736 16.162 ( 11.976 11.976 5.000) 17.659 16.845 ( 6.155 6.155 -5.013) 10.045 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 1.069 2.485 0.359) 2.729 2.514 ( 9.808 12.874 0.958) 16.212 2.567 ( 15.159 14.122 0.557) 20.725 2.669 ( 3.537 5.149 -2.311) 6.661 2.802 ( 2.744 0.620 -0.438) 2.847 2.895 ( 3.956 2.162 -1.826) 4.864 3.129 ( 1.269 5.667 3.564) 6.814 3.418 ( 0.202 5.567 -4.608) 7.230 3.515 ( 8.022 15.632 0.770) 17.587 4.572 ( -2.816 -7.535 1.280) 8.145 4.957 ( 6.533 13.256 -0.353) 14.783 5.066 ( 9.563 6.665 -0.050) 11.657 7.312 ( -8.783 -32.829 -0.170) 33.984 7.950 ( 1.248 -16.051 -0.737) 16.116 8.273 ( 13.186 -16.745 0.209) 21.315 9.659 ( -24.886 -9.833 0.867) 26.773 10.290 ( -25.428 -30.470 0.570) 39.690 10.890 ( -18.147 -38.187 0.347) 42.281 12.311 ( -16.266 -8.524 -0.450) 18.370 12.586 ( -3.720 -21.637 -0.967) 21.976 13.197 ( 3.365 7.662 2.055) 8.617 15.484 ( 4.145 8.901 -1.210) 9.893 16.348 ( 6.756 11.212 4.249) 13.762 16.917 ( 1.704 8.484 -3.703) 9.412 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 0.317 2.782 0.273) 2.814 2.643 ( 3.054 13.155 -0.277) 13.508 2.717 ( 1.360 5.774 -0.100) 5.933 2.821 ( 8.476 12.480 0.180) 15.087 2.842 ( 1.222 -0.195 -1.232) 1.746 2.966 ( 2.331 2.096 -1.192) 3.353 3.117 ( -1.975 7.277 2.905) 8.081 3.414 ( -0.272 7.255 -3.418) 8.025 3.612 ( 1.959 18.799 0.510) 18.907 4.552 ( 0.160 -10.130 0.993) 10.180 5.051 ( 2.596 12.678 -0.436) 12.948 5.196 ( 3.353 5.858 0.070) 6.750 7.154 ( -5.258 -35.828 0.137) 36.212 8.216 ( 20.725 -29.101 -1.646) 35.765 8.580 ( 12.948 -25.870 -0.208) 28.930 9.063 ( -29.470 -4.489 0.340) 29.812 9.856 ( -15.191 -28.541 1.289) 32.358 10.688 ( -3.912 -39.520 1.231) 39.732 12.063 ( -7.065 -12.175 -0.415) 14.083 12.532 ( -1.445 -24.237 -1.018) 24.302 13.239 ( 1.009 8.056 1.808) 8.318 15.544 ( 1.613 10.762 -1.463) 10.980 16.435 ( 2.150 10.670 3.928) 11.572 16.933 ( 0.198 9.725 -3.105) 10.210 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 1.606 1.606 0.708) 2.379 2.733 ( 6.383 6.383 -0.445) 9.038 2.775 ( 7.232 7.232 -0.739) 10.255 2.826 ( 1.958 1.958 0.116) 2.772 2.852 ( 13.430 13.430 0.746) 19.008 2.952 ( 3.372 3.372 -1.457) 4.987 3.234 ( 4.140 4.140 3.416) 6.779 3.496 ( 2.540 2.540 -4.297) 5.601 3.782 ( 10.872 10.872 0.350) 15.379 4.433 ( -5.962 -5.962 0.871) 8.476 5.169 ( 7.493 7.493 0.012) 10.596 5.203 ( 6.999 6.999 -0.135) 9.899 6.777 ( -20.951 -20.951 0.377) 29.631 7.716 ( -4.681 -4.681 -1.824) 6.866 8.112 ( -0.355 -0.355 -0.222) 0.549 9.493 ( -12.029 -12.029 2.379) 17.177 9.772 ( -21.363 -21.363 1.124) 30.233 10.169 ( -29.453 -29.453 0.268) 41.653 12.146 ( -15.067 -15.067 -1.177) 21.340 12.148 ( -13.082 -13.082 -0.429) 18.506 13.308 ( 3.809 3.809 2.068) 5.770 15.638 ( 6.255 6.255 -1.643) 8.998 16.518 ( 6.039 6.039 3.185) 9.116 17.029 ( 3.300 3.300 -2.847) 5.467 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 0.559 2.030 0.871) 2.278 2.807 ( 2.139 3.514 -0.347) 4.129 2.846 ( 0.246 1.443 -0.500) 1.547 2.890 ( 2.812 10.109 0.095) 10.493 3.013 ( 2.197 2.396 -0.541) 3.295 3.083 ( 7.860 12.898 0.592) 15.115 3.271 ( -0.381 7.181 3.817) 8.141 3.527 ( 0.726 4.294 -4.141) 6.009 3.930 ( 3.660 12.941 -0.102) 13.449 4.353 ( -1.798 -9.301 0.317) 9.478 5.265 ( 2.459 8.541 -0.028) 8.887 5.310 ( 2.945 5.184 0.026) 5.962 6.484 ( -7.890 -29.073 0.870) 30.137 7.777 ( 7.239 -12.518 -2.988) 14.766 8.177 ( 3.940 -14.574 -0.777) 15.117 9.092 ( -19.733 3.908 2.165) 20.233 9.461 ( -8.872 -11.465 1.638) 14.589 9.875 ( -3.823 -40.243 1.731) 40.461 11.829 ( -9.180 -10.535 -0.711) 13.991 12.043 ( -2.853 -23.474 -0.932) 23.665 13.356 ( 1.121 3.963 2.038) 4.595 15.724 ( 2.230 7.119 -1.904) 7.699 16.595 ( 1.869 5.584 2.659) 6.461 17.066 ( 0.758 4.193 -2.426) 4.903 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 0.726 0.726 1.197) 1.577 2.858 ( 1.632 1.632 -0.100) 2.311 2.869 ( 0.549 0.549 0.199) 0.802 3.031 ( 3.420 3.420 0.302) 4.846 3.051 ( 1.378 1.378 -0.047) 1.950 3.295 ( 7.073 7.073 1.268) 10.083 3.369 ( 2.099 2.099 4.262) 5.194 3.587 ( 1.585 1.585 -4.552) 5.075 4.112 ( 4.834 4.834 -0.749) 6.878 4.209 ( -4.301 -4.301 -0.508) 6.104 5.381 ( 2.894 2.894 0.060) 4.093 5.388 ( 2.295 2.295 0.065) 3.246 6.067 ( -11.332 -11.332 1.177) 16.069 7.706 ( 2.279 2.279 -4.339) 5.406 7.989 ( -4.569 -4.569 -1.228) 6.577 9.132 ( -5.127 -5.127 3.324) 7.977 9.231 ( -14.391 -14.391 2.700) 20.531 9.355 ( -1.495 -1.495 1.599) 2.650 11.671 ( -6.982 -6.982 -0.841) 9.910 11.683 ( -7.978 -7.978 -0.757) 11.308 13.405 ( 1.158 1.158 2.137) 2.692 15.821 ( 2.473 2.473 -2.175) 4.119 16.666 ( 1.696 1.696 2.004) 3.126 17.116 ( 1.079 1.079 -2.082) 2.581 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 0.000 0.000) 0.000 0.714 ( -0.000 0.000 0.000) 0.000 1.207 ( -0.000 -0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( -0.000 -0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 8.464 ( 0.000 0.000 0.000) 0.000 8.464 ( 0.000 -0.000 0.000) 0.000 8.905 ( 0.000 0.000 0.000) 0.000 8.905 ( 0.000 0.000 0.000) 0.000 9.481 ( 0.000 0.000 0.000) 0.000 12.991 ( 0.000 0.000 0.000) 0.000 13.901 ( -0.000 0.000 0.000) 0.000 13.901 ( 0.000 0.000 0.000) 0.000 13.959 ( 0.000 0.000 0.000) 0.000 13.959 ( 0.000 0.000 0.000) 0.000 15.531 ( -0.000 0.000 0.000) 0.000 16.139 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 17.946 0.000 0.000) 17.946 0.984 ( -11.490 0.000 0.000) 11.490 1.047 ( 27.218 0.000 -0.000) 27.218 1.569 ( 5.205 0.000 0.000) 5.205 1.799 ( 20.133 0.000 0.000) 20.133 2.253 ( 0.681 0.000 0.000) 0.681 2.405 ( 13.213 0.000 0.000) 13.213 2.609 ( -9.134 0.000 0.000) 9.134 3.183 ( -0.887 0.000 0.000) 0.887 3.284 ( 7.067 0.000 0.000) 7.067 3.859 ( -6.577 0.000 0.000) 6.577 5.681 ( -10.843 0.000 0.000) 10.843 8.590 ( 12.381 0.000 0.000) 12.381 9.033 ( 12.612 0.000 0.000) 12.612 9.108 ( 17.290 0.000 0.000) 17.290 9.449 ( 76.469 0.000 0.000) 76.469 9.466 ( -0.632 0.000 0.000) 0.632 12.950 ( -3.694 0.000 0.000) 3.694 13.815 ( -10.504 0.000 0.000) 10.504 13.863 ( -3.832 0.000 0.000) 3.832 13.931 ( -2.727 0.000 0.000) 2.727 14.182 ( 20.936 0.000 0.000) 20.936 15.217 ( -25.268 0.000 0.000) 25.268 16.081 ( -5.802 0.000 0.000) 5.802 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 4.804 0.000 0.000) 4.804 1.316 ( 19.621 0.000 0.000) 19.621 1.620 ( 27.934 0.000 0.000) 27.934 1.703 ( 7.748 0.000 0.000) 7.748 2.225 ( 21.295 0.000 0.000) 21.295 2.271 ( 1.052 0.000 0.000) 1.052 2.485 ( -2.930 0.000 0.000) 2.930 2.677 ( 13.230 0.000 0.000) 13.230 3.157 ( -1.652 0.000 0.000) 1.652 3.379 ( 1.693 0.000 0.000) 1.693 3.895 ( 10.647 0.000 0.000) 10.647 5.420 ( -14.300 0.000 0.000) 14.300 8.940 ( 22.183 0.000 0.000) 22.183 9.260 ( -6.371 0.000 0.000) 6.371 9.392 ( 23.011 0.000 0.000) 23.011 9.664 ( 21.819 0.000 0.000) 21.819 10.825 ( 55.856 0.000 0.000) 55.856 12.865 ( -4.244 0.000 0.000) 4.244 13.394 ( -31.108 0.000 0.000) 31.108 13.748 ( -7.771 0.000 0.000) 7.771 13.851 ( -5.296 0.000 0.000) 5.296 14.677 ( 25.191 0.000 0.000) 25.191 14.840 ( -8.390 0.000 -0.000) 8.390 15.912 ( -11.014 0.000 0.000) 11.014 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 16.552 0.000 0.000) 16.552 1.672 ( 15.795 0.000 0.000) 15.795 1.860 ( 7.724 0.000 0.000) 7.724 2.089 ( 17.897 0.000 0.000) 17.897 2.292 ( 0.971 0.000 0.000) 0.971 2.468 ( 0.364 0.000 0.000) 0.364 2.566 ( 11.265 0.000 0.000) 11.265 2.954 ( 15.247 0.000 0.000) 15.247 3.119 ( -2.167 0.000 0.000) 2.167 3.429 ( 5.609 0.000 0.000) 5.609 4.201 ( 17.903 0.000 0.000) 17.903 5.150 ( -11.817 0.000 0.000) 11.817 9.003 ( -18.531 0.000 0.000) 18.531 9.442 ( 27.400 0.000 0.000) 27.400 9.924 ( 29.749 0.000 0.000) 29.749 10.103 ( 20.409 0.000 0.000) 20.409 11.672 ( 31.045 0.000 0.000) 31.045 12.734 ( -31.542 0.000 -0.000) 31.542 12.810 ( -0.418 0.000 0.000) 0.418 13.553 ( -11.889 0.000 0.000) 11.889 13.723 ( -7.479 0.000 0.000) 7.479 14.839 ( 5.648 0.000 0.000) 5.648 15.079 ( 13.930 0.000 -0.000) 13.930 15.653 ( -14.496 0.000 0.000) 14.496 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 20.606 0.000 0.000) 20.606 1.939 ( 11.097 0.000 0.000) 11.097 2.002 ( 6.364 0.000 0.000) 6.364 2.307 ( 0.501 0.000 0.000) 0.501 2.314 ( 5.250 0.000 0.000) 5.250 2.484 ( 1.351 0.000 0.000) 1.351 2.687 ( 2.114 0.000 0.000) 2.114 3.074 ( -2.288 0.000 0.000) 2.288 3.227 ( 10.055 0.000 0.000) 10.055 3.628 ( 13.376 0.000 0.000) 13.376 4.553 ( 16.617 0.000 0.000) 16.617 4.986 ( -4.054 0.000 0.000) 4.054 8.549 ( -25.836 0.000 0.000) 25.836 9.994 ( 27.031 0.000 0.000) 27.031 10.458 ( 15.269 0.000 0.000) 15.269 10.550 ( 32.458 0.000 0.000) 32.458 12.106 ( 13.370 0.000 0.000) 13.370 12.206 ( -21.318 0.000 0.000) 21.318 12.885 ( 8.293 0.000 0.000) 8.293 13.274 ( -16.145 0.000 0.000) 16.145 13.559 ( -8.773 0.000 0.000) 8.773 14.993 ( 8.665 0.000 0.000) 8.665 15.214 ( -1.681 0.000 0.000) 1.681 15.372 ( -11.204 0.000 -0.000) 11.204 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 20.404 0.000 0.000) 20.404 2.110 ( 4.420 0.000 -0.000) 4.420 2.115 ( 6.614 0.000 0.000) 6.614 2.311 ( -0.127 0.000 0.000) 0.127 2.353 ( 0.175 0.000 0.000) 0.175 2.516 ( 1.429 0.000 0.000) 1.429 2.677 ( -2.943 0.000 0.000) 2.943 3.032 ( -1.840 0.000 0.000) 1.840 3.322 ( 0.148 0.000 0.000) 0.148 3.896 ( 12.087 0.000 0.000) 12.087 4.837 ( 11.423 0.000 0.000) 11.423 4.985 ( 2.877 0.000 0.000) 2.877 8.045 ( -22.782 0.000 0.000) 22.782 10.478 ( 20.639 0.000 0.000) 20.639 10.712 ( 10.226 0.000 0.000) 10.226 11.191 ( 31.353 0.000 0.000) 31.353 11.874 ( -12.425 0.000 0.000) 12.425 12.264 ( 4.180 0.000 0.000) 4.180 12.912 ( -20.071 0.000 0.000) 20.071 13.100 ( 11.458 0.000 0.000) 11.458 13.387 ( -7.999 0.000 0.000) 7.999 15.015 ( -12.306 0.000 0.000) 12.306 15.151 ( 6.640 0.000 0.000) 6.640 15.270 ( -3.134 0.000 -0.000) 3.134 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 1.772 0.000 0.000) 1.772 2.203 ( 2.223 0.000 0.000) 2.223 2.302 ( 16.130 0.000 0.000) 16.130 2.305 ( -0.319 0.000 0.000) 0.319 2.353 ( -0.000 0.000 0.000) 0.000 2.533 ( 0.328 0.000 0.000) 0.328 2.561 ( -9.038 0.000 -0.000) 9.038 3.005 ( -0.728 0.000 0.000) 0.728 3.292 ( -1.643 0.000 0.000) 1.643 4.069 ( 4.617 0.000 0.000) 4.617 4.993 ( 4.054 0.000 0.000) 4.054 5.045 ( 2.034 0.000 0.000) 2.034 7.715 ( -9.025 0.000 0.000) 9.025 10.773 ( 7.997 0.000 0.000) 7.997 10.857 ( 3.922 0.000 0.000) 3.922 11.705 ( -4.421 0.000 0.000) 4.421 11.756 ( 22.720 0.000 0.000) 22.720 12.313 ( 1.123 0.000 0.000) 1.123 12.502 ( -18.704 0.000 0.000) 18.704 13.266 ( -3.498 0.000 0.000) 3.498 13.278 ( 5.195 0.000 0.000) 5.195 14.829 ( -5.334 0.000 0.000) 5.334 15.215 ( -1.762 0.000 0.000) 1.762 15.243 ( 2.401 0.000 -0.000) 2.401 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 7.828 7.828 0.000) 11.070 0.902 ( -4.439 -4.439 0.000) 6.277 1.426 ( 24.913 24.913 0.000) 35.233 1.645 ( 6.268 6.268 0.000) 8.865 1.937 ( 12.931 12.931 0.000) 18.287 2.296 ( 2.630 2.630 0.000) 3.719 2.504 ( 9.641 9.641 -0.000) 13.634 2.537 ( -5.211 -5.211 0.000) 7.370 3.181 ( -2.124 -2.124 0.000) 3.003 3.356 ( 7.878 7.878 0.000) 11.141 3.822 ( -1.644 -1.644 0.000) 2.325 5.595 ( -8.297 -8.297 0.000) 11.734 8.484 ( 0.741 0.741 0.000) 1.048 8.831 ( -3.934 -3.934 0.000) 5.564 9.435 ( -2.628 -2.628 0.000) 3.716 9.548 ( 26.074 26.074 0.000) 36.874 10.221 ( 56.362 56.362 0.000) 79.708 12.895 ( -5.087 -5.087 0.000) 7.194 13.749 ( -11.613 -11.613 0.000) 16.423 13.754 ( -7.435 -7.435 0.000) 10.515 13.812 ( -7.051 -7.051 0.000) 9.972 14.495 ( 24.445 24.445 0.000) 34.571 15.046 ( -12.497 -12.497 0.000) 17.674 16.029 ( -5.094 -5.094 0.000) 7.204 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 7.667 2.841 0.000) 8.176 1.193 ( 19.398 -3.561 0.000) 19.722 1.791 ( 8.030 7.811 0.000) 11.202 1.917 ( 22.794 20.850 0.000) 30.892 2.256 ( 17.231 3.614 0.000) 17.606 2.343 ( 2.479 5.984 0.000) 6.477 2.466 ( -1.368 -1.309 0.000) 1.894 2.726 ( 11.424 4.755 0.000) 12.374 3.113 ( -3.981 -3.759 0.000) 5.475 3.506 ( 5.148 11.543 0.000) 12.638 3.897 ( 10.903 0.524 0.000) 10.915 5.377 ( -12.709 -4.322 0.000) 13.424 8.683 ( 17.631 -17.057 0.000) 24.531 8.895 ( 8.786 -22.007 0.000) 23.696 9.339 ( -6.425 -3.282 0.000) 7.215 10.066 ( 24.462 23.757 0.000) 34.100 11.248 ( 43.264 33.276 0.000) 54.580 12.774 ( -6.360 -8.733 0.000) 10.804 13.304 ( -29.051 -9.047 0.000) 30.427 13.600 ( -9.514 -13.283 0.000) 16.338 13.676 ( -6.941 -12.345 0.000) 14.162 14.907 ( -0.105 6.523 0.000) 6.524 15.005 ( 23.720 25.378 -0.000) 34.738 15.884 ( -9.268 -2.454 0.000) 9.588 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 16.940 4.828 0.000) 17.615 1.578 ( 18.121 -4.921 0.000) 18.778 1.953 ( 7.991 8.245 0.000) 11.482 2.269 ( 10.858 11.849 0.000) 16.072 2.376 ( 1.583 8.003 0.000) 8.158 2.489 ( 3.827 3.746 0.000) 5.355 2.566 ( 11.245 0.012 0.000) 11.245 2.962 ( 12.816 0.887 0.000) 12.847 3.045 ( -2.513 -5.087 -0.000) 5.674 3.599 ( 6.211 14.385 0.000) 15.669 4.207 ( 18.012 0.716 0.000) 18.026 5.127 ( -11.424 -2.383 0.000) 11.670 8.947 ( -11.781 -7.971 0.000) 14.225 9.128 ( 25.780 -25.979 0.000) 36.600 9.348 ( 14.023 -30.592 0.000) 33.653 10.497 ( 18.797 15.222 0.000) 24.188 11.922 ( 24.676 20.444 0.000) 32.045 12.674 ( -2.614 -13.245 -0.000) 13.500 12.733 ( -25.720 0.376 0.000) 25.723 13.376 ( -13.028 -15.740 0.000) 20.432 13.528 ( -7.819 -14.406 0.000) 16.391 15.002 ( 8.205 14.297 0.000) 16.484 15.343 ( 8.061 16.573 0.000) 18.430 15.690 ( -8.298 7.317 0.000) 11.063 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 20.439 4.683 0.000) 20.969 1.889 ( 12.888 -2.709 0.000) 13.170 2.101 ( 6.752 8.509 0.000) 10.863 2.362 ( 0.872 2.116 0.000) 2.288 2.396 ( 0.449 9.103 0.000) 9.114 2.583 ( 4.096 9.976 0.000) 10.785 2.698 ( 2.880 1.012 0.000) 3.053 3.014 ( -0.920 -4.144 0.000) 4.245 3.200 ( 9.154 -2.555 0.000) 9.503 3.784 ( 11.799 13.744 0.000) 18.113 4.560 ( 16.627 0.803 0.000) 16.646 4.962 ( -4.351 -2.311 0.000) 4.927 8.553 ( -24.244 0.140 0.000) 24.245 9.666 ( 27.342 -29.072 0.000) 39.910 9.737 ( 21.518 -44.289 0.000) 49.239 10.827 ( 14.813 1.643 0.000) 14.903 12.226 ( 6.757 6.930 0.000) 9.679 12.325 ( -15.135 11.128 0.000) 18.785 12.704 ( 4.639 -15.630 0.000) 16.304 13.083 ( -16.235 -16.650 0.000) 23.255 13.382 ( -5.887 -12.357 0.000) 13.688 15.188 ( 9.584 17.072 0.000) 19.578 15.275 ( -11.087 0.808 0.000) 11.116 15.632 ( -0.009 25.518 0.000) 25.518 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 20.073 4.130 0.000) 20.494 2.088 ( 7.123 -1.048 0.000) 7.200 2.219 ( 5.115 8.906 0.000) 10.271 2.361 ( -0.308 0.700 0.000) 0.765 2.393 ( -0.800 9.021 0.000) 9.057 2.641 ( 2.000 10.550 0.000) 10.738 2.704 ( -2.137 2.709 0.000) 3.451 2.995 ( -1.048 -2.603 0.000) 2.806 3.288 ( 0.166 -3.256 0.000) 3.261 4.022 ( 10.895 11.618 0.000) 15.927 4.843 ( 11.403 0.759 0.000) 11.428 4.954 ( 2.581 -3.033 0.000) 3.982 8.074 ( -21.822 2.612 0.000) 21.978 10.133 ( 16.990 -44.068 0.000) 47.229 10.174 ( 22.491 -27.872 0.000) 35.815 11.096 ( 12.143 -17.115 0.000) 20.985 12.125 ( -5.035 18.408 0.000) 19.084 12.293 ( 2.125 -3.641 0.000) 4.216 12.727 ( -4.340 -26.467 0.000) 26.820 12.738 ( -18.131 -13.693 -0.000) 22.721 13.347 ( 2.599 -4.278 0.000) 5.005 15.044 ( -10.578 2.920 0.000) 10.974 15.357 ( 6.989 18.100 0.000) 19.403 15.610 ( -2.109 27.841 -0.000) 27.920 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 2.172 -0.673 0.000) 2.274 2.297 ( 4.953 8.041 0.000) 9.444 2.327 ( 8.547 5.973 0.000) 10.427 2.358 ( -0.048 0.560 0.000) 0.562 2.378 ( 3.453 7.122 0.000) 7.915 2.603 ( -8.276 4.340 0.000) 9.345 2.669 ( 0.736 11.506 0.000) 11.530 2.977 ( -0.567 -2.204 0.000) 2.275 3.259 ( -1.584 -3.187 0.000) 3.559 4.179 ( 4.241 10.359 0.000) 11.193 5.000 ( 4.043 0.708 0.000) 4.105 5.011 ( 2.020 -3.325 0.000) 3.890 7.757 ( -8.697 3.883 0.000) 9.524 10.373 ( 6.360 -38.466 0.000) 38.988 10.506 ( 9.346 -24.593 0.000) 26.309 11.282 ( 5.382 -33.702 0.000) 34.129 12.140 ( 6.996 15.098 0.000) 16.640 12.349 ( 3.316 -1.838 0.000) 3.792 12.386 ( -16.284 -3.544 0.000) 16.666 12.585 ( -6.968 -41.243 0.000) 41.827 13.419 ( 2.720 -2.215 0.000) 3.508 14.891 ( -4.189 6.144 0.000) 7.436 15.454 ( 2.496 18.440 0.000) 18.608 15.570 ( -1.320 28.843 -0.000) 28.874 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 10.866 10.866 0.000) 15.368 1.272 ( 10.996 10.996 0.000) 15.550 1.968 ( 9.183 9.183 0.000) 12.987 2.292 ( 12.784 12.784 0.000) 18.079 2.378 ( 8.540 8.540 -0.000) 12.077 2.471 ( 6.417 6.417 0.000) 9.076 2.482 ( 5.741 5.741 0.000) 8.120 2.848 ( 6.966 6.966 0.000) 9.852 3.027 ( -4.390 -4.390 0.000) 6.208 3.774 ( 12.494 12.494 0.000) 17.669 3.951 ( 7.292 7.292 0.000) 10.312 5.247 ( -8.640 -8.640 0.000) 12.219 8.484 ( -1.318 -1.318 0.000) 1.864 8.573 ( -9.174 -9.174 0.000) 12.974 9.232 ( -8.057 -8.057 0.000) 11.394 10.450 ( 13.964 13.964 0.000) 19.748 11.894 ( 28.946 28.946 0.000) 40.935 12.549 ( -12.837 -12.837 0.000) 18.154 13.051 ( -15.065 -15.065 0.000) 21.305 13.301 ( -15.491 -15.491 0.000) 21.907 13.449 ( -10.287 -10.287 0.000) 14.548 15.087 ( 11.147 11.147 0.000) 15.764 15.435 ( 12.162 12.162 0.000) 17.199 15.867 ( 3.953 3.953 0.000) 5.590 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 16.792 11.121 0.000) 20.141 1.569 ( 17.053 4.678 0.000) 17.683 2.138 ( 7.801 9.437 0.000) 12.244 2.383 ( 0.944 1.480 0.000) 1.755 2.562 ( 7.865 4.125 -0.000) 8.882 2.595 ( 6.638 8.964 0.000) 11.154 2.684 ( 8.757 11.911 0.000) 14.784 2.967 ( -0.771 -1.529 0.000) 1.713 2.993 ( 7.650 2.171 -0.000) 7.952 3.938 ( 7.131 18.736 0.000) 20.047 4.239 ( 18.191 2.934 0.000) 18.426 5.054 ( -9.847 -4.993 0.000) 11.041 8.535 ( 4.477 -27.025 0.000) 27.394 8.623 ( 14.230 -21.235 0.000) 25.562 9.001 ( -15.025 -9.236 0.000) 17.637 10.623 ( 4.140 -1.658 0.000) 4.460 12.242 ( -8.074 -7.305 0.000) 10.888 12.412 ( 13.159 5.279 0.000) 14.178 12.764 ( -13.509 2.132 0.000) 13.676 13.001 ( -14.010 -20.340 0.000) 24.698 13.263 ( -8.199 -11.950 0.000) 14.492 15.330 ( 12.719 17.387 0.000) 21.542 15.442 ( -6.747 -2.335 0.000) 7.140 16.046 ( 9.423 21.713 0.000) 23.669 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 19.525 9.979 0.000) 21.927 1.893 ( 14.476 3.737 0.000) 14.951 2.279 ( 6.279 8.588 0.000) 10.639 2.388 ( -0.197 1.120 0.000) 1.137 2.648 ( 1.965 12.874 0.000) 13.023 2.730 ( 5.456 4.252 0.000) 6.917 2.775 ( 2.136 5.218 0.000) 5.639 2.994 ( 1.972 4.892 0.000) 5.274 3.143 ( 6.443 -2.492 0.000) 6.908 4.112 ( 10.128 18.240 0.000) 20.863 4.593 ( 16.510 2.815 0.000) 16.748 4.896 ( -5.054 -4.259 0.000) 6.609 8.527 ( -16.757 -4.516 0.000) 17.355 8.838 ( 10.262 -42.952 0.000) 44.161 9.006 ( 23.118 -33.758 0.000) 40.915 10.650 ( -0.963 -16.116 0.000) 16.144 12.003 ( -12.409 -27.462 0.000) 30.135 12.470 ( -16.587 -8.555 0.000) 18.663 12.613 ( 2.405 5.563 0.000) 6.060 12.794 ( -6.274 -1.577 0.000) 6.469 13.160 ( -0.815 -10.447 0.000) 10.479 15.280 ( -8.400 0.489 0.000) 8.414 15.573 ( 11.211 19.894 0.000) 22.835 16.165 ( 2.697 24.916 0.000) 25.062 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 18.919 8.501 0.000) 20.741 2.120 ( 8.075 4.705 0.000) 9.346 2.382 ( -0.292 1.489 0.000) 1.517 2.387 ( 4.504 7.769 0.000) 8.980 2.658 ( -0.637 13.380 0.000) 13.396 2.801 ( 1.476 9.196 0.000) 9.313 2.825 ( 3.238 4.248 -0.000) 5.341 3.007 ( -0.769 6.801 0.000) 6.844 3.207 ( -0.184 -4.143 0.000) 4.147 4.312 ( 9.065 16.493 0.000) 18.820 4.867 ( 1.593 -5.611 0.000) 5.833 4.874 ( 11.223 2.467 0.000) 11.491 8.122 ( -19.468 0.898 0.000) 19.488 9.177 ( 19.936 -49.462 0.000) 53.329 9.494 ( 24.473 -37.587 0.000) 44.853 10.582 ( -6.197 -31.067 0.000) 31.679 11.760 ( -12.108 -39.799 0.000) 41.600 12.144 ( -14.595 -20.008 0.000) 24.766 12.532 ( -7.645 -1.464 0.000) 7.784 12.721 ( -1.929 14.422 0.000) 14.551 13.212 ( 3.991 -9.512 0.000) 10.316 15.136 ( -5.584 6.427 0.000) 8.514 15.761 ( 7.441 20.522 0.000) 21.829 16.176 ( -0.882 26.451 0.000) 26.465 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 2.348 5.239 0.000) 5.741 2.379 ( -0.091 1.610 -0.000) 1.612 2.407 ( 7.774 6.564 0.000) 10.174 2.475 ( 7.399 7.060 0.000) 10.227 2.627 ( -2.948 11.316 0.000) 11.694 2.782 ( -2.765 16.466 0.000) 16.697 2.899 ( 3.915 5.518 0.000) 6.766 2.969 ( -2.900 6.861 0.000) 7.449 3.174 ( -1.697 -4.932 0.000) 5.215 4.443 ( 3.583 15.283 0.000) 15.697 4.914 ( 1.862 -6.453 0.000) 6.716 5.027 ( 3.964 2.208 0.000) 4.538 7.837 ( -7.846 2.550 0.000) 8.250 9.538 ( 13.060 -42.607 0.000) 44.563 9.894 ( 12.643 -34.800 0.000) 37.026 10.421 ( -7.676 -49.380 0.000) 49.973 11.547 ( -7.359 -51.075 0.000) 51.602 11.938 ( -5.440 -21.516 0.000) 22.193 12.404 ( -3.840 -2.695 0.000) 4.691 12.699 ( -0.464 20.097 0.000) 20.102 13.270 ( 1.542 -11.882 0.000) 11.982 15.064 ( -1.767 10.807 0.000) 10.951 15.862 ( 2.573 20.543 0.000) 20.703 16.155 ( -0.782 27.366 0.000) 27.377 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 15.661 15.661 0.000) 22.149 1.755 ( 13.119 13.119 0.000) 18.553 2.305 ( 7.143 7.143 0.000) 10.102 2.402 ( 0.776 0.776 0.000) 1.097 2.622 ( 4.194 4.194 0.000) 5.931 2.793 ( 0.118 0.118 0.000) 0.167 2.825 ( 11.207 11.207 0.000) 15.850 3.046 ( 3.165 3.165 0.000) 4.476 3.048 ( 7.738 7.738 -0.000) 10.943 4.300 ( 13.354 13.354 0.000) 18.885 4.351 ( 12.032 12.032 0.000) 17.016 4.931 ( -7.075 -7.075 0.000) 10.006 8.113 ( -13.510 -13.510 0.000) 19.105 8.356 ( -4.864 -4.864 0.000) 6.879 8.777 ( -14.606 -14.606 0.000) 20.656 10.501 ( -8.741 -8.741 0.000) 12.361 11.847 ( -22.277 -22.277 0.000) 31.504 12.511 ( -24.184 -24.184 0.000) 34.201 12.667 ( 9.952 9.952 0.000) 14.074 12.876 ( 4.176 4.176 0.000) 5.906 13.044 ( -9.959 -9.959 0.000) 14.084 15.371 ( -3.862 -3.862 0.000) 5.461 15.663 ( 15.638 15.638 0.000) 22.115 16.399 ( 13.032 13.032 0.000) 18.430 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 17.884 14.036 0.000) 22.735 2.041 ( 14.252 10.783 0.000) 17.872 2.415 ( 0.484 1.544 0.000) 1.618 2.431 ( 5.707 6.507 0.000) 8.655 2.716 ( 4.603 0.802 0.000) 4.673 2.796 ( 1.131 -0.245 0.000) 1.157 3.003 ( 5.935 15.183 0.000) 16.302 3.127 ( 5.161 1.624 0.000) 5.410 3.168 ( 3.757 9.121 0.000) 9.864 4.479 ( 8.783 18.018 0.000) 20.044 4.679 ( 15.920 5.879 0.000) 16.971 4.796 ( -5.587 -5.644 0.000) 7.942 8.017 ( 3.348 -32.954 0.000) 33.124 8.425 ( -19.311 -11.321 0.000) 22.385 8.429 ( 11.582 -22.318 0.000) 25.144 10.306 ( -11.390 -16.224 0.000) 19.823 11.407 ( -21.878 -30.336 0.000) 37.402 12.016 ( -24.267 -29.261 0.000) 38.015 12.687 ( -8.710 0.646 0.000) 8.733 12.938 ( 0.452 -12.439 -0.000) 12.447 12.958 ( 3.605 10.087 0.000) 10.712 15.310 ( -1.960 2.728 0.000) 3.359 15.939 ( 11.868 16.422 0.000) 20.262 16.570 ( 4.752 15.488 0.000) 16.201 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 8.717 10.767 0.000) 13.854 2.304 ( 17.060 12.153 0.000) 20.947 2.421 ( 0.190 2.379 0.000) 2.386 2.532 ( 4.308 6.651 0.000) 7.925 2.784 ( 1.984 1.993 0.000) 2.812 2.848 ( 3.794 0.548 0.000) 3.833 3.072 ( 1.618 8.506 0.000) 8.659 3.204 ( 0.283 9.957 -0.000) 9.961 3.211 ( 1.965 10.606 0.000) 10.787 4.648 ( 7.540 16.611 0.000) 18.242 4.737 ( -0.286 -7.302 0.000) 7.308 4.948 ( 10.650 4.984 0.000) 11.759 7.977 ( -15.219 -23.817 0.000) 28.265 8.315 ( 16.951 -28.673 0.000) 33.308 8.777 ( 21.798 -32.358 0.000) 39.015 9.996 ( -21.028 -24.660 0.000) 32.408 10.974 ( -21.593 -37.532 0.000) 43.300 11.605 ( -15.665 -32.178 0.000) 35.789 12.460 ( -11.714 -6.099 0.000) 13.207 12.958 ( 0.508 -16.151 0.000) 16.159 13.014 ( 2.003 12.868 0.000) 13.023 15.293 ( 0.003 8.902 0.000) 8.902 16.130 ( 7.237 16.061 0.000) 17.616 16.616 ( 0.546 17.460 0.000) 17.468 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 2.585 11.006 0.000) 11.305 2.423 ( -0.015 2.872 0.000) 2.872 2.566 ( 4.778 8.965 0.000) 10.159 2.622 ( 7.527 7.866 0.000) 10.887 2.790 ( -1.590 5.630 0.000) 5.850 2.919 ( 2.432 0.881 0.000) 2.587 3.075 ( -0.982 -0.007 0.000) 0.982 3.197 ( -0.559 11.057 0.000) 11.071 3.212 ( -0.675 20.275 0.000) 20.286 4.757 ( 3.007 15.642 -0.000) 15.928 4.758 ( 1.307 -9.025 0.000) 9.120 5.093 ( 3.733 4.404 0.000) 5.773 7.732 ( -6.978 -17.421 0.000) 18.767 8.790 ( 27.080 -30.610 0.000) 40.869 9.190 ( 15.282 -34.397 0.000) 37.639 9.480 ( -28.238 -39.628 0.000) 48.660 10.591 ( -13.797 -43.385 0.000) 45.526 11.410 ( -4.409 -31.378 0.000) 31.686 12.282 ( -5.055 -9.242 0.000) 10.534 12.959 ( -0.101 -19.143 0.000) 19.143 13.039 ( 0.616 13.926 0.000) 13.939 15.299 ( 0.308 12.215 0.000) 12.219 16.226 ( 2.409 15.601 0.000) 15.786 16.615 ( -0.248 18.567 0.000) 18.569 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 16.112 16.112 0.000) 22.786 2.293 ( 13.426 13.426 0.000) 18.987 2.446 ( 1.509 1.509 0.000) 2.134 2.542 ( 5.077 5.077 0.000) 7.180 2.749 ( 2.471 2.471 0.000) 3.495 2.810 ( 1.956 1.956 0.000) 2.766 3.143 ( 2.446 2.446 0.000) 3.460 3.306 ( 4.660 4.660 0.000) 6.591 3.314 ( 12.628 12.628 0.000) 17.859 4.679 ( -5.856 -5.856 0.000) 8.281 4.797 ( 11.165 11.165 0.000) 15.789 4.831 ( 11.236 11.236 0.000) 15.891 7.526 ( -16.162 -16.162 0.000) 22.857 8.137 ( -15.756 -15.756 0.000) 22.282 8.167 ( -3.484 -3.484 0.000) 4.928 10.026 ( -13.260 -13.260 0.000) 18.752 10.825 ( -27.962 -27.962 0.000) 39.544 11.401 ( -30.764 -30.764 0.000) 43.507 12.634 ( -11.084 -11.084 0.000) 15.676 12.666 ( -9.013 -9.013 0.000) 12.747 13.123 ( 6.407 6.407 0.000) 9.061 15.385 ( 4.457 4.457 0.000) 6.302 16.217 ( 11.388 11.388 0.000) 16.105 16.790 ( 7.097 7.097 0.000) 10.036 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 0.955 2.603 0.000) 2.772 2.527 ( 9.013 13.401 0.000) 16.150 2.572 ( 15.211 14.432 0.000) 20.968 2.643 ( 4.905 4.509 0.000) 6.663 2.800 ( 2.247 0.760 0.000) 2.372 2.875 ( 4.336 2.281 0.000) 4.899 3.173 ( 0.255 5.397 0.000) 5.403 3.363 ( 1.391 5.859 0.000) 6.022 3.523 ( 7.862 15.556 0.000) 17.430 4.585 ( -3.006 -7.720 0.000) 8.284 4.953 ( 6.433 13.618 0.000) 15.061 5.066 ( 9.689 6.581 0.000) 11.713 7.310 ( -8.546 -32.600 0.000) 33.701 7.943 ( 0.719 -16.512 0.000) 16.527 8.275 ( 13.023 -16.922 0.000) 21.353 9.668 ( -25.256 -8.954 0.000) 26.797 10.296 ( -25.063 -30.180 0.000) 39.230 10.894 ( -17.663 -38.322 0.000) 42.197 12.306 ( -16.280 -8.696 0.000) 18.457 12.576 ( -3.719 -21.624 0.000) 21.941 13.217 ( 3.209 7.709 0.000) 8.350 15.472 ( 3.949 8.658 0.000) 9.516 16.394 ( 6.471 10.454 0.000) 12.295 16.877 ( 2.206 9.110 0.000) 9.373 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 0.300 3.116 0.000) 3.131 2.640 ( 2.613 13.615 0.000) 13.863 2.716 ( 2.106 5.695 0.000) 6.072 2.818 ( 5.645 7.797 0.000) 9.626 2.835 ( 3.454 4.385 0.000) 5.582 2.953 ( 2.539 2.454 0.000) 3.531 3.150 ( -2.038 7.785 0.000) 8.047 3.375 ( 0.155 6.849 0.000) 6.850 3.617 ( 1.875 18.584 0.000) 18.679 4.562 ( 0.080 -10.439 0.000) 10.439 5.047 ( 2.591 13.050 0.000) 13.305 5.197 ( 3.373 5.830 0.000) 6.736 7.155 ( -5.198 -35.277 0.000) 35.658 8.199 ( 20.220 -29.843 0.000) 36.048 8.578 ( 12.715 -26.142 0.000) 29.070 9.067 ( -29.357 -3.489 0.000) 29.564 9.869 ( -14.874 -28.315 0.000) 31.984 10.700 ( -3.641 -39.283 0.000) 39.452 12.059 ( -7.043 -12.384 0.000) 14.247 12.522 ( -1.482 -24.240 0.000) 24.286 13.257 ( 0.945 8.215 0.000) 8.269 15.529 ( 1.545 10.520 0.000) 10.633 16.478 ( 2.073 9.786 0.000) 10.003 16.898 ( 0.347 10.245 0.000) 10.251 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 1.751 1.751 0.000) 2.477 2.726 ( 4.187 4.187 0.000) 5.922 2.770 ( 9.811 9.811 0.000) 13.875 2.828 ( 1.557 1.557 0.000) 2.202 2.861 ( 13.921 13.921 0.000) 19.688 2.936 ( 3.716 3.716 0.000) 5.255 3.277 ( 4.212 4.212 0.000) 5.956 3.444 ( 2.590 2.590 0.000) 3.663 3.785 ( 10.578 10.578 0.000) 14.960 4.442 ( -6.225 -6.225 0.000) 8.803 5.169 ( 7.483 7.483 0.000) 10.582 5.201 ( 7.093 7.093 0.000) 10.032 6.781 ( -20.631 -20.631 0.000) 29.176 7.697 ( -5.287 -5.287 0.000) 7.477 8.110 ( -0.624 -0.624 0.000) 0.883 9.517 ( -11.663 -11.663 0.000) 16.494 9.783 ( -21.076 -21.076 0.000) 29.806 10.171 ( -29.150 -29.150 0.000) 41.224 12.134 ( -14.973 -14.973 0.000) 21.176 12.144 ( -13.232 -13.232 0.000) 18.712 13.329 ( 3.803 3.803 0.000) 5.379 15.622 ( 6.063 6.063 0.000) 8.575 16.552 ( 5.600 5.600 0.000) 7.919 16.999 ( 3.662 3.662 0.000) 5.179 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 0.598 2.276 0.000) 2.354 2.803 ( 3.024 3.289 0.000) 4.468 2.842 ( -0.352 1.786 0.000) 1.821 2.891 ( 2.590 10.616 0.000) 10.928 3.008 ( 2.530 2.723 0.000) 3.717 3.088 ( 7.448 13.230 0.000) 15.182 3.319 ( 0.138 8.006 0.000) 8.007 3.476 ( 0.745 3.490 0.000) 3.569 3.929 ( 3.543 12.559 0.000) 13.049 4.357 ( -2.018 -9.699 0.000) 9.907 5.265 ( 2.467 8.638 0.000) 8.984 5.311 ( 2.974 5.185 0.000) 5.978 6.493 ( -7.747 -28.824 0.000) 29.847 7.747 ( 6.708 -13.184 0.000) 14.793 8.169 ( 3.722 -14.867 0.000) 15.326 9.114 ( -19.735 4.706 0.000) 20.288 9.477 ( -8.679 -11.326 0.000) 14.268 9.892 ( -3.269 -39.955 0.000) 40.089 11.822 ( -9.129 -10.636 0.000) 14.017 12.033 ( -2.909 -23.396 0.000) 23.577 13.377 ( 1.112 4.047 0.000) 4.197 15.705 ( 2.158 6.922 0.000) 7.251 16.623 ( 1.728 5.046 0.000) 5.334 17.040 ( 0.872 4.498 0.000) 4.582 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 0.806 0.806 0.000) 1.140 2.857 ( 1.980 1.980 0.000) 2.800 2.871 ( 0.597 0.597 0.000) 0.845 3.035 ( 3.312 3.312 0.000) 4.684 3.051 ( 1.618 1.618 0.000) 2.288 3.307 ( 7.139 7.139 0.000) 10.096 3.432 ( 2.756 2.756 0.000) 3.897 3.522 ( 1.167 1.167 0.000) 1.650 4.105 ( 4.653 4.653 0.000) 6.580 4.204 ( -4.672 -4.672 0.000) 6.607 5.382 ( 2.910 2.910 0.000) 4.116 5.388 ( 2.312 2.312 0.000) 3.270 6.079 ( -11.256 -11.256 0.000) 15.919 7.663 ( 1.676 1.676 0.000) 2.370 7.977 ( -4.700 -4.700 0.000) 6.646 9.166 ( -5.019 -5.019 0.000) 7.098 9.259 ( -13.953 -13.953 0.000) 19.733 9.371 ( -1.252 -1.252 0.000) 1.770 11.662 ( -6.925 -6.925 0.000) 9.793 11.676 ( -8.007 -8.007 0.000) 11.323 13.427 ( 1.182 1.182 0.000) 1.672 15.799 ( 2.398 2.398 0.000) 3.392 16.687 ( 1.517 1.517 0.000) 2.146 17.094 ( 1.177 1.177 0.000) 1.665 =================== 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 3/24336 10.0 1453.624 1453.624 548.292 -0.000 0.000 0.000 3/24336 20.0 461.188 461.188 66.569 -0.000 0.000 0.000 3/24336 30.0 240.041 240.041 23.815 -0.000 0.000 0.000 3/24336 40.0 154.846 154.846 14.141 -0.000 0.000 0.000 3/24336 50.0 112.626 112.626 10.166 -0.000 0.000 0.000 3/24336 60.0 87.556 87.556 7.924 -0.000 0.000 0.000 3/24336 70.0 70.831 70.831 6.444 -0.000 0.000 0.000 3/24336 80.0 58.877 58.877 5.388 -0.000 0.000 0.000 3/24336 90.0 49.972 49.972 4.602 -0.000 0.000 0.000 3/24336 100.0 43.150 43.150 4.000 -0.000 0.000 0.000 3/24336 110.0 37.811 37.811 3.528 -0.000 0.000 0.000 3/24336 120.0 33.556 33.556 3.151 -0.000 0.000 0.000 3/24336 130.0 30.111 30.111 2.844 -0.000 0.000 0.000 3/24336 140.0 27.279 27.279 2.591 -0.000 0.000 0.000 3/24336 150.0 24.921 24.921 2.379 -0.000 0.000 0.000 3/24336 160.0 22.932 22.932 2.199 -0.000 0.000 0.000 3/24336 170.0 21.235 21.235 2.045 -0.000 0.000 0.000 3/24336 180.0 19.774 19.774 1.912 -0.000 0.000 0.000 3/24336 190.0 18.503 18.503 1.795 -0.000 0.000 0.000 3/24336 200.0 17.388 17.388 1.692 -0.000 0.000 0.000 3/24336 210.0 16.402 16.402 1.601 -0.000 0.000 0.000 3/24336 220.0 15.526 15.526 1.520 -0.000 0.000 0.000 3/24336 230.0 14.740 14.740 1.446 -0.000 0.000 0.000 3/24336 240.0 14.033 14.033 1.380 -0.000 0.000 0.000 3/24336 250.0 13.392 13.392 1.320 -0.000 0.000 0.000 3/24336 260.0 12.809 12.809 1.265 -0.000 0.000 0.000 3/24336 270.0 12.277 12.277 1.214 -0.000 0.000 0.000 3/24336 280.0 11.788 11.788 1.168 -0.000 0.000 0.000 3/24336 290.0 11.338 11.338 1.125 -0.000 0.000 0.000 3/24336 300.0 10.922 10.922 1.085 -0.000 0.000 0.000 3/24336 310.0 10.536 10.536 1.048 -0.000 0.000 0.000 3/24336 320.0 10.178 10.178 1.014 -0.000 0.000 0.000 3/24336 330.0 9.844 9.844 0.981 -0.000 0.000 0.000 3/24336 340.0 9.531 9.531 0.951 -0.000 0.000 0.000 3/24336 350.0 9.239 9.239 0.923 -0.000 0.000 0.000 3/24336 360.0 8.964 8.964 0.896 -0.000 0.000 0.000 3/24336 370.0 8.706 8.706 0.871 -0.000 0.000 0.000 3/24336 380.0 8.463 8.463 0.847 -0.000 0.000 0.000 3/24336 390.0 8.233 8.233 0.825 -0.000 0.000 0.000 3/24336 400.0 8.015 8.015 0.804 -0.000 0.000 0.000 3/24336 410.0 7.809 7.809 0.784 -0.000 0.000 0.000 3/24336 420.0 7.614 7.614 0.764 -0.000 0.000 0.000 3/24336 430.0 7.428 7.428 0.746 -0.000 0.000 0.000 3/24336 440.0 7.252 7.252 0.729 -0.000 0.000 0.000 3/24336 450.0 7.083 7.083 0.712 -0.000 0.000 0.000 3/24336 460.0 6.923 6.923 0.696 -0.000 0.000 0.000 3/24336 470.0 6.770 6.770 0.681 -0.000 0.000 0.000 3/24336 480.0 6.623 6.623 0.667 -0.000 0.000 0.000 3/24336 490.0 6.483 6.483 0.653 -0.000 0.000 0.000 3/24336 500.0 6.349 6.349 0.640 -0.000 0.000 0.000 3/24336 510.0 6.220 6.220 0.627 -0.000 0.000 0.000 3/24336 520.0 6.097 6.097 0.615 -0.000 0.000 0.000 3/24336 530.0 5.978 5.978 0.603 -0.000 0.000 0.000 3/24336 540.0 5.864 5.864 0.592 -0.000 0.000 0.000 3/24336 550.0 5.755 5.755 0.581 -0.000 0.000 0.000 3/24336 560.0 5.649 5.649 0.570 -0.000 0.000 0.000 3/24336 570.0 5.547 5.547 0.560 -0.000 0.000 0.000 3/24336 580.0 5.449 5.449 0.550 -0.000 0.000 0.000 3/24336 590.0 5.355 5.355 0.541 -0.000 0.000 0.000 3/24336 600.0 5.263 5.263 0.532 -0.000 0.000 0.000 3/24336 610.0 5.175 5.175 0.523 -0.000 0.000 0.000 3/24336 620.0 5.090 5.090 0.515 -0.000 0.000 0.000 3/24336 630.0 5.007 5.007 0.506 -0.000 0.000 0.000 3/24336 640.0 4.927 4.927 0.498 -0.000 0.000 0.000 3/24336 650.0 4.850 4.850 0.491 -0.000 0.000 0.000 3/24336 660.0 4.775 4.775 0.483 -0.000 0.000 0.000 3/24336 670.0 4.703 4.703 0.476 -0.000 0.000 0.000 3/24336 680.0 4.632 4.632 0.469 -0.000 0.000 0.000 3/24336 690.0 4.564 4.564 0.462 -0.000 0.000 0.000 3/24336 700.0 4.498 4.498 0.455 -0.000 0.000 0.000 3/24336 710.0 4.433 4.433 0.449 -0.000 0.000 0.000 3/24336 720.0 4.371 4.371 0.443 -0.000 0.000 0.000 3/24336 730.0 4.310 4.310 0.436 -0.000 0.000 0.000 3/24336 740.0 4.251 4.251 0.431 -0.000 0.000 0.000 3/24336 750.0 4.193 4.193 0.425 -0.000 0.000 0.000 3/24336 760.0 4.138 4.138 0.419 -0.000 0.000 0.000 3/24336 770.0 4.083 4.083 0.414 -0.000 0.000 0.000 3/24336 780.0 4.030 4.030 0.408 -0.000 0.000 0.000 3/24336 790.0 3.978 3.978 0.403 -0.000 0.000 0.000 3/24336 800.0 3.928 3.928 0.398 -0.000 0.000 0.000 3/24336 810.0 3.879 3.879 0.393 -0.000 0.000 0.000 3/24336 820.0 3.831 3.831 0.388 -0.000 0.000 0.000 3/24336 830.0 3.784 3.784 0.384 -0.000 0.000 0.000 3/24336 840.0 3.739 3.739 0.379 -0.000 0.000 0.000 3/24336 850.0 3.694 3.694 0.375 -0.000 0.000 0.000 3/24336 860.0 3.651 3.651 0.370 -0.000 0.000 0.000 3/24336 870.0 3.609 3.609 0.366 -0.000 0.000 0.000 3/24336 880.0 3.567 3.567 0.362 -0.000 0.000 0.000 3/24336 890.0 3.527 3.527 0.358 -0.000 0.000 0.000 3/24336 900.0 3.487 3.487 0.354 -0.000 0.000 0.000 3/24336 910.0 3.449 3.449 0.350 -0.000 0.000 0.000 3/24336 920.0 3.411 3.411 0.346 -0.000 0.000 0.000 3/24336 930.0 3.374 3.374 0.342 -0.000 0.000 0.000 3/24336 940.0 3.338 3.338 0.339 -0.000 0.000 0.000 3/24336 950.0 3.302 3.302 0.335 -0.000 0.000 0.000 3/24336 960.0 3.268 3.268 0.332 -0.000 0.000 0.000 3/24336 970.0 3.234 3.234 0.328 -0.000 0.000 0.000 3/24336 980.0 3.200 3.200 0.325 -0.000 0.000 0.000 3/24336 990.0 3.168 3.168 0.322 -0.000 0.000 0.000 3/24336 1000.0 3.136 3.136 0.318 -0.000 0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:54:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|