----------------------------- ------- 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 3.921705970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.921705970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.959500300000000 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.28668913664110 208.980 2 Bi 0.50000000000000 0.50000000000000 0.71331086335890 208.980 *3 O 0.00000000000000 0.50000000000000 0.83514697534013 15.999 4 O 0.50000000000000 0.00000000000000 0.83514697534013 15.999 5 O 0.50000000000000 0.00000000000000 0.16485302465987 15.999 6 O 0.00000000000000 0.50000000000000 0.16485302465987 15.999 *7 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.921705970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.921705970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.959500300000000 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.28668913664110 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.71331086335890 208.980 > 2 *3 O 0.00000000000000 0.50000000000000 0.83514697534013 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.83514697534013 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.16485302465987 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.16485302465987 15.999 > 6 *7 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.765117910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.765117910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.919000600000000 Atomic positions (fractional): *1 Bi 0.16666666666667 0.16666666666667 0.14334456832055 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.14334456832055 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.14334456832055 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.14334456832055 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.14334456832055 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.14334456832055 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.14334456832055 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.14334456832055 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.14334456832055 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.64334456832055 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.64334456832055 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.64334456832055 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.64334456832055 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.64334456832055 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.64334456832055 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.64334456832055 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.64334456832055 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.64334456832055 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.35665543167945 208.980 > 2 20 Bi 0.50000000000000 0.16666666666667 0.35665543167945 208.980 > 2 21 Bi 0.83333333333333 0.16666666666667 0.35665543167945 208.980 > 2 22 Bi 0.16666666666667 0.50000000000000 0.35665543167945 208.980 > 2 23 Bi 0.50000000000000 0.50000000000000 0.35665543167945 208.980 > 2 24 Bi 0.83333333333333 0.50000000000000 0.35665543167945 208.980 > 2 25 Bi 0.16666666666667 0.83333333333333 0.35665543167945 208.980 > 2 26 Bi 0.50000000000000 0.83333333333333 0.35665543167945 208.980 > 2 27 Bi 0.83333333333333 0.83333333333333 0.35665543167945 208.980 > 2 28 Bi 0.16666666666667 0.16666666666667 0.85665543167945 208.980 > 2 29 Bi 0.50000000000000 0.16666666666667 0.85665543167945 208.980 > 2 30 Bi 0.83333333333333 0.16666666666667 0.85665543167945 208.980 > 2 31 Bi 0.16666666666667 0.50000000000000 0.85665543167945 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.85665543167945 208.980 > 2 33 Bi 0.83333333333333 0.50000000000000 0.85665543167945 208.980 > 2 34 Bi 0.16666666666667 0.83333333333333 0.85665543167945 208.980 > 2 35 Bi 0.50000000000000 0.83333333333333 0.85665543167945 208.980 > 2 36 Bi 0.83333333333333 0.83333333333333 0.85665543167945 208.980 > 2 *37 O 0.00000000000000 0.16666666666667 0.41757348767007 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.41757348767007 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.41757348767007 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.41757348767007 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.41757348767007 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.41757348767007 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.41757348767007 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.41757348767007 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.41757348767007 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.91757348767007 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.91757348767007 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.91757348767007 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.91757348767007 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.91757348767007 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.91757348767007 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.91757348767007 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.91757348767007 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.91757348767007 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.41757348767007 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.41757348767007 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.41757348767007 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.41757348767007 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.41757348767007 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.41757348767007 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.41757348767007 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.41757348767007 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.41757348767007 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.91757348767007 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.91757348767007 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.91757348767007 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.91757348767007 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.91757348767007 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.91757348767007 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.91757348767007 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.91757348767007 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.91757348767007 15.999 > 4 73 O 0.16666666666667 0.00000000000000 0.08242651232993 15.999 > 5 74 O 0.50000000000000 0.00000000000000 0.08242651232993 15.999 > 5 75 O 0.83333333333333 0.00000000000000 0.08242651232993 15.999 > 5 76 O 0.16666666666667 0.33333333333333 0.08242651232993 15.999 > 5 77 O 0.50000000000000 0.33333333333333 0.08242651232993 15.999 > 5 78 O 0.83333333333333 0.33333333333333 0.08242651232993 15.999 > 5 79 O 0.16666666666667 0.66666666666667 0.08242651232993 15.999 > 5 80 O 0.50000000000000 0.66666666666667 0.08242651232993 15.999 > 5 81 O 0.83333333333333 0.66666666666667 0.08242651232993 15.999 > 5 82 O 0.16666666666667 0.00000000000000 0.58242651232993 15.999 > 5 83 O 0.50000000000000 0.00000000000000 0.58242651232993 15.999 > 5 84 O 0.83333333333333 0.00000000000000 0.58242651232993 15.999 > 5 85 O 0.16666666666667 0.33333333333333 0.58242651232993 15.999 > 5 86 O 0.50000000000000 0.33333333333333 0.58242651232993 15.999 > 5 87 O 0.83333333333333 0.33333333333333 0.58242651232993 15.999 > 5 88 O 0.16666666666667 0.66666666666667 0.58242651232993 15.999 > 5 89 O 0.50000000000000 0.66666666666667 0.58242651232993 15.999 > 5 90 O 0.83333333333333 0.66666666666667 0.58242651232993 15.999 > 5 91 O 0.00000000000000 0.16666666666667 0.08242651232993 15.999 > 6 92 O 0.33333333333333 0.16666666666667 0.08242651232993 15.999 > 6 93 O 0.66666666666667 0.16666666666667 0.08242651232993 15.999 > 6 94 O 0.00000000000000 0.50000000000000 0.08242651232993 15.999 > 6 95 O 0.33333333333333 0.50000000000000 0.08242651232993 15.999 > 6 96 O 0.66666666666667 0.50000000000000 0.08242651232993 15.999 > 6 97 O 0.00000000000000 0.83333333333333 0.08242651232993 15.999 > 6 98 O 0.33333333333333 0.83333333333333 0.08242651232993 15.999 > 6 99 O 0.66666666666667 0.83333333333333 0.08242651232993 15.999 > 6 100 O 0.00000000000000 0.16666666666667 0.58242651232993 15.999 > 6 101 O 0.33333333333333 0.16666666666667 0.58242651232993 15.999 > 6 102 O 0.66666666666667 0.16666666666667 0.58242651232993 15.999 > 6 103 O 0.00000000000000 0.50000000000000 0.58242651232993 15.999 > 6 104 O 0.33333333333333 0.50000000000000 0.58242651232993 15.999 > 6 105 O 0.66666666666667 0.50000000000000 0.58242651232993 15.999 > 6 106 O 0.00000000000000 0.83333333333333 0.58242651232993 15.999 > 6 107 O 0.33333333333333 0.83333333333333 0.58242651232993 15.999 > 6 108 O 0.66666666666667 0.83333333333333 0.58242651232993 15.999 > 6 *109 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 7 110 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 7 111 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 7 112 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 7 113 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 7 114 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 7 115 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 7 116 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 7 117 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 7 118 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 7 119 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 7 120 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 7 121 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 7 122 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 7 123 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 7 124 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 7 125 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 7 126 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 7 *127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 8 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 8 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 8 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 8 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 8 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 8 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 8 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 8 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 8 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 8 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 8 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 8 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 8 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 8 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 8 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 8 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2953894 0.0000000 0.0000000 0.0000000 6.2953894 0.0000000 0.0000000 0.0000000 5.5307780 -------------------------- Born effective charges -------------------------- 1 Bi 5.1876981 0.0000000 0.0000000 0.0000000 5.1876981 0.0000000 0.0000000 0.0000000 2.4964550 2 Bi 5.1876981 0.0000000 0.0000000 0.0000000 5.1876981 0.0000000 0.0000000 0.0000000 2.4964550 3 O -3.9132322 0.0000000 0.0000000 0.0000000 -2.1497689 0.0000000 0.0000000 0.0000000 -2.1987486 4 O -2.1497689 0.0000000 0.0000000 0.0000000 -3.9132322 0.0000000 0.0000000 0.0000000 -2.1987486 5 O -2.1497689 0.0000000 0.0000000 0.0000000 -3.9132322 0.0000000 0.0000000 0.0000000 -2.1987486 6 O -3.9132322 0.0000000 0.0000000 0.0000000 -2.1497689 0.0000000 0.0000000 0.0000000 -2.1987486 7 Pr 3.7705905 0.0000000 0.0000000 0.0000000 3.7705905 0.0000000 0.0000000 0.0000000 5.4979985 8 Cl -2.0199845 0.0000000 0.0000000 0.0000000 -2.0199845 0.0000000 0.0000000 0.0000000 -1.6959144 ---------------------------------------------------------------------------- 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): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 41 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (41, 41), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.347 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.354 --------------------------------- 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): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 41 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (41, 41), 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 3.921705970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.921705970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.959500300000000 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.28668913664110 208.980 2 Bi 0.50000000000000 0.50000000000000 0.71331086335890 208.980 3 O 0.00000000000000 0.50000000000000 0.83514697534013 15.999 4 O 0.50000000000000 0.00000000000000 0.83514697534013 15.999 5 O 0.50000000000000 0.00000000000000 0.16485302465987 15.999 6 O 0.00000000000000 0.50000000000000 0.16485302465987 15.999 7 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.765117910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.765117910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.919000600000000 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.14334456832055 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.14334456832055 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.14334456832055 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.14334456832055 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.14334456832055 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.14334456832055 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.14334456832055 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.14334456832055 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.14334456832055 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.64334456832055 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.64334456832055 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.64334456832055 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.64334456832055 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.64334456832055 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.64334456832055 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.64334456832055 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.64334456832055 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.64334456832055 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.35665543167945 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.35665543167945 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.35665543167945 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.35665543167945 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.35665543167945 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.35665543167945 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.35665543167945 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.35665543167945 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.35665543167945 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.85665543167945 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.85665543167945 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.85665543167945 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.85665543167945 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.85665543167945 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.85665543167945 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.85665543167945 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.85665543167945 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.85665543167945 208.980 > 19 37 O 0.00000000000000 0.16666666666667 0.41757348767007 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.41757348767007 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.41757348767007 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.41757348767007 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.41757348767007 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.41757348767007 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.41757348767007 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.41757348767007 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.41757348767007 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.91757348767007 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.91757348767007 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.91757348767007 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.91757348767007 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.91757348767007 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.91757348767007 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.91757348767007 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.91757348767007 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.91757348767007 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.41757348767007 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.41757348767007 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.41757348767007 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.41757348767007 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.41757348767007 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.41757348767007 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.41757348767007 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.41757348767007 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.41757348767007 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.91757348767007 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.91757348767007 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.91757348767007 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.91757348767007 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.91757348767007 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.91757348767007 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.91757348767007 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.91757348767007 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.91757348767007 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.08242651232993 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.08242651232993 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.08242651232993 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.08242651232993 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.08242651232993 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.08242651232993 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.08242651232993 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.08242651232993 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.08242651232993 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.58242651232993 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.58242651232993 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.58242651232993 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.58242651232993 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.58242651232993 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.58242651232993 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.58242651232993 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.58242651232993 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.58242651232993 15.999 > 73 91 O 0.00000000000000 0.16666666666667 0.08242651232993 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.08242651232993 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.08242651232993 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.08242651232993 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.08242651232993 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.08242651232993 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.08242651232993 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.08242651232993 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.08242651232993 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.58242651232993 15.999 > 91 101 O 0.33333333333333 0.16666666666667 0.58242651232993 15.999 > 91 102 O 0.66666666666667 0.16666666666667 0.58242651232993 15.999 > 91 103 O 0.00000000000000 0.50000000000000 0.58242651232993 15.999 > 91 104 O 0.33333333333333 0.50000000000000 0.58242651232993 15.999 > 91 105 O 0.66666666666667 0.50000000000000 0.58242651232993 15.999 > 91 106 O 0.00000000000000 0.83333333333333 0.58242651232993 15.999 > 91 107 O 0.33333333333333 0.83333333333333 0.58242651232993 15.999 > 91 108 O 0.66666666666667 0.83333333333333 0.58242651232993 15.999 > 91 109 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 109 110 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 109 111 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 109 112 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 109 113 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 109 114 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 109 115 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 109 116 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 109 117 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 109 118 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 109 119 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 109 120 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 109 121 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 109 122 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 109 123 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 109 124 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 109 125 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 109 126 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2953894 0.0000000 0.0000000 0.0000000 6.2953894 0.0000000 0.0000000 0.0000000 5.5307780 -------------------------- Born effective charges -------------------------- 1 Bi 5.1876981 0.0000000 0.0000000 0.0000000 5.1876981 0.0000000 0.0000000 0.0000000 2.4964550 2 Bi 5.1876981 0.0000000 0.0000000 0.0000000 5.1876981 0.0000000 0.0000000 0.0000000 2.4964550 3 O -3.9132322 0.0000000 0.0000000 0.0000000 -2.1497689 0.0000000 0.0000000 0.0000000 -2.1987486 4 O -2.1497689 0.0000000 0.0000000 0.0000000 -3.9132322 0.0000000 0.0000000 0.0000000 -2.1987486 5 O -2.1497689 0.0000000 0.0000000 0.0000000 -3.9132322 0.0000000 0.0000000 0.0000000 -2.1987486 6 O -3.9132322 0.0000000 0.0000000 0.0000000 -2.1497689 0.0000000 0.0000000 0.0000000 -2.1987486 7 Pr 3.7705905 0.0000000 0.0000000 0.0000000 3.7705905 0.0000000 0.0000000 0.0000000 5.4979985 8 Cl -2.0199845 0.0000000 0.0000000 0.0000000 -2.0199845 0.0000000 0.0000000 0.0000000 -1.6959144 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 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 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) 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 10:53:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ 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 3.921705970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.921705970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.959500300000000 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.28668913664110 208.980 2 Bi 0.50000000000000 0.50000000000000 0.71331086335890 208.980 3 O 0.00000000000000 0.50000000000000 0.83514697534013 15.999 4 O 0.50000000000000 0.00000000000000 0.83514697534013 15.999 5 O 0.50000000000000 0.00000000000000 0.16485302465987 15.999 6 O 0.00000000000000 0.50000000000000 0.16485302465987 15.999 7 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.765117910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.765117910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.919000600000000 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.14334456832055 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.14334456832055 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.14334456832055 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.14334456832055 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.14334456832055 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.14334456832055 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.14334456832055 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.14334456832055 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.14334456832055 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.64334456832055 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.64334456832055 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.64334456832055 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.64334456832055 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.64334456832055 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.64334456832055 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.64334456832055 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.64334456832055 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.64334456832055 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.35665543167945 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.35665543167945 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.35665543167945 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.35665543167945 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.35665543167945 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.35665543167945 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.35665543167945 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.35665543167945 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.35665543167945 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.85665543167945 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.85665543167945 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.85665543167945 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.85665543167945 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.85665543167945 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.85665543167945 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.85665543167945 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.85665543167945 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.85665543167945 208.980 > 19 37 O 0.00000000000000 0.16666666666667 0.41757348767007 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.41757348767007 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.41757348767007 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.41757348767007 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.41757348767007 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.41757348767007 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.41757348767007 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.41757348767007 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.41757348767007 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.91757348767007 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.91757348767007 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.91757348767007 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.91757348767007 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.91757348767007 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.91757348767007 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.91757348767007 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.91757348767007 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.91757348767007 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.41757348767007 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.41757348767007 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.41757348767007 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.41757348767007 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.41757348767007 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.41757348767007 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.41757348767007 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.41757348767007 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.41757348767007 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.91757348767007 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.91757348767007 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.91757348767007 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.91757348767007 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.91757348767007 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.91757348767007 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.91757348767007 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.91757348767007 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.91757348767007 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.08242651232993 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.08242651232993 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.08242651232993 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.08242651232993 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.08242651232993 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.08242651232993 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.08242651232993 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.08242651232993 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.08242651232993 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.58242651232993 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.58242651232993 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.58242651232993 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.58242651232993 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.58242651232993 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.58242651232993 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.58242651232993 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.58242651232993 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.58242651232993 15.999 > 73 91 O 0.00000000000000 0.16666666666667 0.08242651232993 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.08242651232993 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.08242651232993 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.08242651232993 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.08242651232993 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.08242651232993 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.08242651232993 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.08242651232993 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.08242651232993 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.58242651232993 15.999 > 91 101 O 0.33333333333333 0.16666666666667 0.58242651232993 15.999 > 91 102 O 0.66666666666667 0.16666666666667 0.58242651232993 15.999 > 91 103 O 0.00000000000000 0.50000000000000 0.58242651232993 15.999 > 91 104 O 0.33333333333333 0.50000000000000 0.58242651232993 15.999 > 91 105 O 0.66666666666667 0.50000000000000 0.58242651232993 15.999 > 91 106 O 0.00000000000000 0.83333333333333 0.58242651232993 15.999 > 91 107 O 0.33333333333333 0.83333333333333 0.58242651232993 15.999 > 91 108 O 0.66666666666667 0.83333333333333 0.58242651232993 15.999 > 91 109 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 109 110 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 109 111 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 109 112 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 109 113 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 109 114 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 109 115 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 109 116 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 109 117 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 109 118 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 109 119 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 109 120 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 109 121 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 109 122 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 109 123 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 109 124 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 109 125 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 109 126 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2953894 0.0000000 0.0000000 0.0000000 6.2953894 0.0000000 0.0000000 0.0000000 5.5307780 -------------------------- Born effective charges -------------------------- 1 Bi 5.1876981 0.0000000 0.0000000 0.0000000 5.1876981 0.0000000 0.0000000 0.0000000 2.4964550 2 Bi 5.1876981 0.0000000 0.0000000 0.0000000 5.1876981 0.0000000 0.0000000 0.0000000 2.4964550 3 O -3.9132322 0.0000000 0.0000000 0.0000000 -2.1497689 0.0000000 0.0000000 0.0000000 -2.1987486 4 O -2.1497689 0.0000000 0.0000000 0.0000000 -3.9132322 0.0000000 0.0000000 0.0000000 -2.1987486 5 O -2.1497689 0.0000000 0.0000000 0.0000000 -3.9132322 0.0000000 0.0000000 0.0000000 -2.1987486 6 O -3.9132322 0.0000000 0.0000000 0.0000000 -2.1497689 0.0000000 0.0000000 0.0000000 -2.1987486 7 Pr 3.7705905 0.0000000 0.0000000 0.0000000 3.7705905 0.0000000 0.0000000 0.0000000 5.4979985 8 Cl -2.0199845 0.0000000 0.0000000 0.0000000 -2.0199845 0.0000000 0.0000000 0.0000000 -1.6959144 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) 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: 0.80, 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: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-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 1.648 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 8.568 ( 0.000 0.000 0.000) 0.000 8.568 ( 0.000 0.000 0.000) 0.000 8.943 ( 0.000 0.000 0.000) 0.000 8.943 ( 0.000 0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 12.151 ( 0.000 0.000 0.000) 0.000 12.496 ( 0.000 0.000 0.000) 0.000 13.123 ( 0.000 0.000 0.000) 0.000 13.123 ( 0.000 0.000 0.000) 0.000 13.440 ( 0.000 0.000 0.000) 0.000 13.440 ( 0.000 0.000 0.000) 0.000 15.594 ( 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: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 15.642 0.000 0.000) 15.642 0.583 ( 28.368 0.000 0.000) 28.368 0.890 ( 44.315 0.000 0.000) 44.315 1.675 ( 2.614 0.000 0.000) 2.614 1.815 ( 15.523 0.000 0.000) 15.523 2.300 ( 2.976 0.000 0.000) 2.976 3.211 ( -0.096 0.000 0.000) 0.096 3.260 ( -1.054 0.000 0.000) 1.054 3.306 ( -0.644 0.000 0.000) 0.644 3.326 ( -1.141 0.000 0.000) 1.141 3.717 ( 15.517 0.000 0.000) 15.517 5.965 ( -9.640 0.000 0.000) 9.640 8.686 ( 11.902 0.000 0.000) 11.902 9.054 ( 11.199 0.000 0.000) 11.199 9.069 ( 9.700 0.000 0.000) 9.700 9.546 ( 1.644 0.000 0.000) 1.644 12.040 ( -4.358 0.000 0.000) 4.358 12.202 ( 3.919 0.000 0.000) 3.919 12.452 ( -4.251 0.000 0.000) 4.251 13.098 ( -2.516 0.000 0.000) 2.516 13.403 ( -3.760 0.000 0.000) 3.760 13.507 ( 6.573 0.000 0.000) 6.573 15.495 ( -8.633 0.000 0.000) 8.633 15.646 ( -2.177 0.000 0.000) 2.177 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 21.076 0.000 0.000) 21.076 1.092 ( 23.227 0.000 0.000) 23.227 1.712 ( 38.558 0.000 0.000) 38.558 1.741 ( 3.843 0.000 0.000) 3.843 2.188 ( 21.074 0.000 0.000) 21.074 2.382 ( 5.207 0.000 0.000) 5.207 3.197 ( -1.050 0.000 0.000) 1.050 3.238 ( -1.047 0.000 0.000) 1.047 3.287 ( -1.208 0.000 0.000) 1.208 3.336 ( 2.332 0.000 0.000) 2.332 4.105 ( 23.061 0.000 0.000) 23.061 5.735 ( -12.687 0.000 0.000) 12.687 9.020 ( 21.564 0.000 0.000) 21.564 9.121 ( -6.495 0.000 0.000) 6.495 9.370 ( 20.476 0.000 0.000) 20.476 9.734 ( 17.762 0.000 0.000) 17.762 11.937 ( -5.981 0.000 0.000) 5.981 12.290 ( 4.825 0.000 0.000) 4.825 12.342 ( -6.636 0.000 0.000) 6.636 13.024 ( -5.057 0.000 0.000) 5.057 13.292 ( -7.554 0.000 0.000) 7.554 13.680 ( 10.446 0.000 0.000) 10.446 15.282 ( -12.651 0.000 0.000) 12.651 15.563 ( -6.098 0.000 0.000) 6.098 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 22.021 0.000 0.000) 22.021 1.487 ( 16.957 0.000 0.000) 16.957 1.816 ( 3.617 0.000 0.000) 3.617 2.348 ( 24.403 0.000 0.000) 24.403 2.495 ( 6.150 0.000 0.000) 6.150 2.589 ( 18.452 0.000 0.000) 18.452 3.187 ( 0.297 0.000 0.000) 0.297 3.228 ( 0.329 0.000 0.000) 0.329 3.259 ( -1.575 0.000 0.000) 1.575 3.435 ( 8.929 0.000 0.000) 8.929 4.583 ( 24.688 0.000 0.000) 24.688 5.502 ( -10.302 0.000 0.000) 10.302 8.883 ( -16.157 0.000 0.000) 16.157 9.506 ( 27.215 0.000 0.000) 27.215 9.837 ( 26.570 0.000 0.000) 26.570 10.129 ( 20.448 0.000 0.000) 20.448 11.816 ( -6.028 0.000 0.000) 6.028 12.199 ( -7.759 0.000 0.000) 7.759 12.378 ( 3.872 0.000 0.000) 3.872 12.900 ( -7.597 0.000 0.000) 7.597 13.106 ( -11.406 0.000 0.000) 11.406 13.895 ( 10.961 0.000 0.000) 10.961 15.019 ( -13.609 0.000 0.000) 13.609 15.418 ( -8.419 0.000 0.000) 8.419 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 20.837 0.000 0.000) 20.837 1.761 ( 11.177 0.000 0.000) 11.177 1.878 ( 2.648 0.000 0.000) 2.648 2.613 ( 5.594 0.000 0.000) 5.594 2.633 ( 6.082 0.000 0.000) 6.082 2.865 ( 9.019 0.000 0.000) 9.019 3.198 ( 0.291 0.000 0.000) 0.291 3.228 ( -1.604 0.000 0.000) 1.604 3.261 ( 3.087 0.000 0.000) 3.087 3.721 ( 19.104 0.000 0.000) 19.104 5.042 ( 21.398 0.000 0.000) 21.398 5.353 ( -4.641 0.000 0.000) 4.641 8.530 ( -18.826 0.000 0.000) 18.826 10.055 ( 27.964 0.000 0.000) 27.964 10.389 ( 29.139 0.000 0.000) 29.139 10.498 ( 16.755 0.000 0.000) 16.755 11.711 ( -4.416 0.000 0.000) 4.416 12.045 ( -7.731 0.000 0.000) 7.731 12.431 ( 1.358 0.000 0.000) 1.358 12.728 ( -9.853 0.000 0.000) 9.853 12.845 ( -15.264 0.000 0.000) 15.264 14.090 ( 8.599 0.000 0.000) 8.599 14.769 ( -11.365 0.000 0.000) 11.365 15.246 ( -8.753 0.000 0.000) 8.753 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 16.196 0.000 0.000) 16.196 1.919 ( 1.531 0.000 0.000) 1.531 1.931 ( 6.325 0.000 0.000) 6.325 2.675 ( -0.106 0.000 0.000) 0.106 2.707 ( 3.796 0.000 0.000) 3.796 2.963 ( 2.282 0.000 0.000) 2.282 3.195 ( -0.403 0.000 0.000) 0.403 3.199 ( -1.203 0.000 0.000) 1.203 3.322 ( 2.106 0.000 0.000) 2.106 4.090 ( 16.484 0.000 0.000) 16.484 5.315 ( 0.257 0.000 0.000) 0.257 5.398 ( 14.439 0.000 0.000) 14.439 8.184 ( -15.349 0.000 0.000) 15.349 10.567 ( 23.147 0.000 0.000) 23.147 10.775 ( 11.258 0.000 0.000) 11.258 10.958 ( 28.320 0.000 0.000) 28.320 11.647 ( -2.137 0.000 0.000) 2.137 11.907 ( -6.098 0.000 0.000) 6.098 12.433 ( -0.871 0.000 0.000) 0.871 12.510 ( -18.709 0.000 0.000) 18.709 12.523 ( -10.541 0.000 0.000) 10.541 14.224 ( 5.002 0.000 0.000) 5.002 14.587 ( -6.976 0.000 0.000) 6.976 15.089 ( -6.811 0.000 0.000) 6.811 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 0.492 0.000 0.000) 0.492 2.013 ( 2.055 0.000 0.000) 2.055 2.031 ( 6.250 0.000 0.000) 6.250 2.665 ( -0.463 0.000 0.000) 0.463 2.758 ( 1.324 0.000 0.000) 1.324 2.992 ( 0.909 0.000 0.000) 0.909 3.183 ( -0.444 0.000 0.000) 0.444 3.188 ( -0.239 0.000 0.000) 0.239 3.335 ( -0.209 0.000 0.000) 0.209 4.319 ( 6.164 0.000 0.000) 6.164 5.333 ( 0.847 0.000 0.000) 0.847 5.592 ( 5.095 0.000 0.000) 5.095 7.967 ( -5.988 0.000 0.000) 5.988 10.910 ( 10.110 0.000 0.000) 10.110 10.929 ( 4.134 0.000 0.000) 4.134 11.462 ( 20.640 0.000 0.000) 20.640 11.623 ( -0.497 0.000 0.000) 0.497 11.819 ( -2.459 0.000 0.000) 2.459 12.136 ( -17.216 0.000 0.000) 17.216 12.350 ( -5.611 0.000 0.000) 5.611 12.413 ( -0.802 0.000 0.000) 0.802 14.288 ( 1.571 0.000 0.000) 1.571 14.498 ( -2.235 0.000 0.000) 2.235 14.993 ( -2.619 0.000 0.000) 2.619 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 12.479 12.479 0.000) 17.648 0.580 ( 13.716 13.716 0.000) 19.397 1.343 ( 31.220 31.220 0.000) 44.152 1.816 ( 8.078 8.078 0.000) 11.424 1.858 ( 9.170 9.170 0.000) 12.968 2.333 ( 3.425 3.425 0.000) 4.843 3.160 ( -4.435 -4.435 0.000) 6.272 3.253 ( -0.678 -0.678 0.000) 0.959 3.302 ( 2.352 2.352 0.000) 3.326 3.488 ( 8.675 8.675 0.000) 12.269 3.772 ( 8.325 8.325 0.000) 11.773 5.885 ( -7.701 -7.701 0.000) 10.891 8.574 ( 0.244 0.244 0.000) 0.345 8.830 ( -5.707 -5.707 0.000) 8.070 9.481 ( 22.590 22.590 0.000) 31.947 9.513 ( -1.965 -1.965 0.000) 2.778 12.077 ( -4.133 -4.133 0.000) 5.845 12.200 ( 4.931 4.931 0.000) 6.973 12.427 ( -2.465 -2.465 0.000) 3.486 12.986 ( -6.874 -6.874 0.000) 9.721 13.294 ( -7.392 -7.392 0.000) 10.454 13.639 ( 9.627 9.627 0.000) 13.614 15.425 ( -7.293 -7.293 0.000) 10.313 15.766 ( 4.661 4.661 0.000) 6.591 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 19.847 8.463 0.000) 21.576 0.996 ( 23.857 -3.246 0.000) 24.077 1.892 ( 3.600 14.180 0.000) 14.629 1.953 ( 29.336 18.988 0.000) 34.944 2.202 ( 20.430 1.369 0.000) 20.476 2.430 ( 6.304 4.344 0.000) 7.656 3.090 ( -2.554 -6.577 0.000) 7.055 3.239 ( -0.606 0.131 0.000) 0.621 3.329 ( 0.180 6.701 0.000) 6.703 3.591 ( 3.590 17.738 0.000) 18.097 4.096 ( 22.421 -0.472 0.000) 22.426 5.689 ( -11.447 -4.653 0.000) 12.357 8.771 ( 17.810 -17.808 0.000) 25.186 8.812 ( 1.973 -19.545 0.000) 19.644 9.427 ( -3.872 -0.386 0.000) 3.892 9.960 ( 23.626 17.392 0.000) 29.338 11.937 ( -8.304 -2.886 0.000) 8.791 12.317 ( 5.539 3.594 0.000) 6.603 12.360 ( -4.184 1.874 0.000) 4.585 12.856 ( -6.982 -13.201 0.000) 14.934 13.133 ( -9.202 -12.544 0.000) 15.557 13.854 ( 11.937 13.935 0.000) 18.349 15.234 ( -11.552 -5.035 0.000) 12.602 15.770 ( -3.367 15.225 0.000) 15.593 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 21.407 6.584 0.000) 22.397 1.431 ( 19.758 -3.262 0.000) 20.025 1.965 ( 3.705 13.920 0.000) 14.405 2.418 ( 15.687 6.638 0.000) 17.033 2.591 ( 10.716 7.405 0.000) 13.026 2.593 ( 18.141 0.482 0.000) 18.148 3.068 ( 0.695 -7.605 0.000) 7.636 3.237 ( 0.602 0.858 0.000) 1.049 3.307 ( -2.229 6.870 0.000) 7.222 3.695 ( 8.041 19.645 0.000) 21.227 4.572 ( 24.894 -0.872 0.000) 24.909 5.470 ( -10.049 -3.250 0.000) 10.562 8.778 ( -8.114 -12.320 0.000) 14.752 9.209 ( 25.711 -25.861 0.000) 36.467 9.462 ( 9.757 -20.467 0.000) 22.674 10.388 ( 19.711 11.162 0.000) 22.652 11.775 ( -7.844 -5.834 0.000) 9.776 12.264 ( -5.562 6.475 0.000) 8.536 12.402 ( 2.833 2.396 0.000) 3.710 12.698 ( -9.249 -16.715 0.000) 19.103 12.929 ( -11.575 -15.054 0.000) 18.990 14.093 ( 12.021 16.946 0.000) 20.776 14.998 ( -11.915 -2.040 0.000) 12.088 15.663 ( -6.918 20.200 0.000) 21.352 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 20.465 5.719 0.000) 21.249 1.758 ( 13.497 0.504 0.000) 13.507 2.034 ( 3.286 14.411 0.000) 14.781 2.606 ( 6.368 2.845 0.000) 6.974 2.765 ( 4.848 7.751 0.000) 9.143 2.868 ( 9.187 0.437 0.000) 9.197 3.116 ( 3.173 -6.644 0.000) 7.363 3.254 ( -2.765 4.822 0.000) 5.559 3.271 ( 2.900 0.966 0.000) 3.056 3.925 ( 14.899 17.432 0.000) 22.931 5.036 ( 21.639 -0.472 0.000) 21.644 5.321 ( -4.805 -3.241 0.000) 5.796 8.520 ( -16.184 -1.730 0.000) 16.276 9.742 ( 27.885 -29.172 0.000) 40.356 9.775 ( 20.031 -38.263 0.000) 43.189 10.725 ( 14.478 1.326 0.000) 14.539 11.642 ( -5.530 -8.748 0.000) 10.350 12.144 ( -6.601 8.338 0.000) 10.635 12.387 ( -7.383 -8.106 0.000) 10.965 12.523 ( -5.688 -12.639 0.000) 13.860 12.685 ( -13.040 -12.844 0.000) 18.304 14.308 ( 9.488 19.076 0.000) 21.306 14.787 ( -9.197 1.892 0.000) 9.389 15.517 ( -7.608 22.902 0.000) 24.132 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 15.962 5.773 0.000) 16.974 1.963 ( 7.570 3.497 0.000) 8.338 2.092 ( 2.486 15.328 0.000) 15.528 2.704 ( 3.618 4.070 0.000) 5.446 2.808 ( 0.698 7.185 0.000) 7.219 2.968 ( 2.236 0.702 0.000) 2.343 3.152 ( 0.395 -3.418 0.000) 3.441 3.214 ( -1.143 2.423 0.000) 2.679 3.326 ( 1.868 0.443 0.000) 1.919 4.223 ( 13.887 12.535 0.000) 18.707 5.280 ( 0.126 -3.595 0.000) 3.598 5.396 ( 14.620 -0.094 0.000) 14.620 8.209 ( -14.170 2.227 0.000) 14.344 10.189 ( 20.998 -42.347 0.000) 47.267 10.274 ( 25.455 -28.244 0.000) 38.022 10.942 ( 7.174 -14.179 0.000) 15.891 11.565 ( -2.133 -11.606 0.000) 11.800 12.010 ( -6.819 3.947 0.000) 7.879 12.120 ( -16.992 -24.271 0.000) 29.628 12.441 ( -10.967 -1.322 0.000) 11.046 12.477 ( -1.231 -4.803 0.000) 4.958 14.457 ( 5.644 20.563 0.000) 21.323 14.646 ( -5.152 5.813 0.000) 7.767 15.381 ( -5.855 24.707 0.000) 25.391 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 2.416 4.854 0.000) 5.422 2.072 ( 6.133 10.228 0.000) 11.925 2.127 ( 1.028 12.125 0.000) 12.169 2.746 ( 0.754 7.360 0.000) 7.398 2.818 ( 0.443 5.187 0.000) 5.206 2.994 ( 0.708 0.300 0.000) 0.769 3.149 ( -0.237 -2.276 0.000) 2.288 3.202 ( -0.256 1.642 0.000) 1.661 3.337 ( -0.247 0.185 0.000) 0.308 4.420 ( 5.416 9.844 0.000) 11.236 5.296 ( 0.824 -3.748 0.000) 3.838 5.593 ( 5.164 0.134 0.000) 5.165 8.007 ( -5.600 3.832 0.000) 6.786 10.540 ( 12.329 -33.839 0.000) 36.015 10.682 ( 13.384 -21.784 0.000) 25.567 10.995 ( -1.058 -38.692 0.000) 38.707 11.573 ( 3.618 -13.418 0.000) 13.897 11.787 ( -14.926 -35.175 0.000) 38.211 11.901 ( -3.440 -2.416 0.000) 4.203 12.287 ( -4.173 15.299 0.000) 15.857 12.458 ( -0.596 -4.461 0.000) 4.501 14.529 ( 1.812 21.368 0.000) 21.444 14.581 ( -1.546 8.181 0.000) 8.326 15.299 ( -2.206 25.778 0.000) 25.873 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 16.476 16.476 0.000) 23.301 1.100 ( 13.528 13.528 0.000) 19.132 2.231 ( 12.500 12.500 0.000) 17.678 2.246 ( 9.562 9.562 0.000) 13.523 2.330 ( 17.832 17.832 0.000) 25.219 2.534 ( 6.319 6.319 0.000) 8.936 2.991 ( -3.507 -3.507 0.000) 4.960 3.244 ( 0.492 0.492 0.000) 0.696 3.460 ( 5.115 5.115 0.000) 7.234 3.951 ( 14.236 14.236 0.000) 20.133 4.156 ( 11.608 11.608 0.000) 16.416 5.557 ( -8.534 -8.534 0.000) 12.068 8.506 ( -10.574 -10.574 0.000) 14.954 8.560 ( -1.675 -1.675 0.000) 2.368 9.357 ( -6.427 -6.427 0.000) 9.089 10.269 ( 13.171 13.171 0.000) 18.627 11.792 ( -10.705 -10.705 0.000) 15.139 12.407 ( 4.108 4.108 0.000) 5.809 12.411 ( 2.857 2.857 0.000) 4.040 12.602 ( -12.291 -12.291 0.000) 17.382 12.862 ( -14.675 -14.675 0.000) 20.754 14.156 ( 16.162 16.162 0.000) 22.857 15.102 ( -7.788 -7.788 0.000) 11.014 15.993 ( 6.413 6.413 0.000) 9.069 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 19.652 13.754 0.000) 23.987 1.449 ( 19.865 6.210 0.000) 20.813 2.297 ( 3.416 18.216 0.000) 18.534 2.583 ( 7.644 9.451 0.000) 12.155 2.616 ( 17.836 2.350 0.000) 17.990 2.708 ( 10.997 4.100 0.000) 11.736 2.954 ( 0.074 -3.929 0.000) 3.930 3.261 ( 1.290 1.589 0.000) 2.046 3.495 ( -1.472 10.649 0.000) 10.751 4.125 ( 8.448 23.361 0.000) 24.842 4.568 ( 24.691 1.343 0.000) 24.727 5.376 ( -9.176 -6.305 0.000) 11.133 8.401 ( -0.971 -22.529 0.000) 22.550 8.691 ( 13.756 -23.156 0.000) 26.934 9.191 ( -9.422 -9.493 0.000) 13.375 10.475 ( 7.958 -1.063 0.000) 8.029 11.562 ( -11.958 -15.035 0.000) 19.211 12.362 ( -12.619 -15.730 0.000) 20.166 12.414 ( -6.821 4.871 0.000) 8.382 12.444 ( -0.665 -0.088 0.000) 0.671 12.604 ( -7.546 -14.615 0.000) 16.448 14.466 ( 15.047 19.823 0.000) 24.887 14.953 ( -6.789 -2.015 0.000) 7.082 16.034 ( -1.397 15.229 0.000) 15.293 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 19.834 12.323 0.000) 23.350 1.816 ( 16.602 6.066 0.000) 17.675 2.373 ( 4.167 18.273 0.000) 18.742 2.705 ( 5.678 6.407 0.000) 8.561 2.857 ( 3.446 1.466 0.000) 3.745 2.896 ( 9.961 3.111 0.000) 10.436 3.015 ( 5.693 -3.397 0.000) 6.629 3.298 ( 2.392 1.690 0.000) 2.928 3.427 ( -4.746 11.921 0.000) 12.831 4.322 ( 11.222 22.049 0.000) 24.740 5.035 ( 21.940 0.844 0.000) 21.956 5.228 ( -5.308 -6.172 0.000) 8.141 8.388 ( -3.214 -15.031 0.000) 15.370 9.054 ( 22.392 -37.480 0.000) 43.660 9.078 ( 1.103 -28.191 0.000) 28.213 10.575 ( 1.594 -13.688 0.000) 13.780 11.336 ( -11.161 -21.360 0.000) 24.100 12.085 ( -15.984 -16.276 0.000) 22.812 12.134 ( -17.025 -15.114 0.000) 22.766 12.393 ( -3.853 -6.644 0.000) 7.680 12.582 ( 1.163 6.829 0.000) 6.927 14.729 ( 11.431 22.119 0.000) 24.898 14.849 ( -3.669 4.613 0.000) 5.894 15.969 ( -4.551 20.552 0.000) 21.050 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 16.756 12.113 0.000) 20.676 2.077 ( 9.788 8.174 0.000) 12.752 2.452 ( 3.571 19.707 0.000) 20.028 2.809 ( 4.569 5.149 0.000) 6.884 2.894 ( 1.210 1.425 0.000) 1.870 3.006 ( 2.027 3.896 0.000) 4.392 3.116 ( 3.858 -0.319 0.000) 3.872 3.335 ( -4.158 10.403 0.000) 11.203 3.339 ( 1.228 0.837 0.000) 1.486 4.538 ( 9.920 18.631 0.000) 21.107 5.175 ( -0.361 -7.016 0.000) 7.025 5.402 ( 14.903 0.897 0.000) 14.930 8.245 ( -9.442 0.144 0.000) 9.443 9.281 ( 18.063 -47.763 0.000) 51.065 9.546 ( 27.320 -43.314 0.000) 51.210 10.501 ( -10.016 -26.857 0.000) 28.664 11.099 ( -14.351 -32.188 0.000) 35.243 11.753 ( -16.274 -13.771 0.000) 21.318 11.836 ( -11.983 -18.852 0.000) 22.338 12.319 ( -3.262 -11.817 0.000) 12.259 12.603 ( 0.846 13.295 0.000) 13.322 14.805 ( -1.107 10.059 0.000) 10.119 14.908 ( 6.764 23.349 0.000) 24.309 15.878 ( -4.171 23.376 0.000) 23.745 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 3.118 9.528 0.000) 10.025 2.284 ( 8.123 12.561 0.000) 14.959 2.493 ( 0.376 21.825 0.000) 21.828 2.868 ( 1.306 0.474 0.000) 1.389 2.916 ( 0.888 6.372 0.000) 6.434 3.016 ( -0.121 2.681 0.000) 2.683 3.162 ( 1.000 4.273 0.000) 4.388 3.278 ( -1.443 7.184 0.000) 7.328 3.343 ( -0.365 0.385 0.000) 0.530 4.681 ( 3.993 16.063 0.000) 16.552 5.186 ( 0.720 -7.455 0.000) 7.490 5.603 ( 5.277 1.002 0.000) 5.371 8.096 ( -4.394 4.360 0.000) 6.190 9.713 ( 24.368 -49.528 0.000) 55.198 10.094 ( 26.422 -38.279 0.000) 46.512 10.181 ( -21.590 -39.907 0.000) 45.374 10.730 ( -21.993 -48.730 0.000) 53.463 11.526 ( -5.822 -9.981 0.000) 11.555 11.687 ( -3.432 -17.913 0.000) 18.238 12.274 ( -1.159 -13.865 0.000) 13.914 12.614 ( 0.287 15.781 0.000) 15.783 14.795 ( -0.129 12.924 0.000) 12.924 14.995 ( 2.188 23.886 0.000) 23.986 15.819 ( -1.631 24.602 0.000) 24.656 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 17.687 17.687 0.000) 25.014 1.671 ( 15.449 15.449 0.000) 21.848 2.570 ( 7.083 7.083 0.000) 10.017 2.757 ( 5.805 5.805 0.000) 8.209 2.759 ( 14.021 14.021 0.000) 19.829 2.778 ( 5.657 5.657 0.000) 8.000 2.910 ( -0.649 -0.649 0.000) 0.918 3.296 ( 1.938 1.938 0.000) 2.741 3.650 ( 3.876 3.876 0.000) 5.481 4.551 ( 15.725 15.725 0.000) 22.239 4.687 ( 14.743 14.743 0.000) 20.850 5.231 ( -8.034 -8.034 0.000) 11.362 8.033 ( -12.936 -12.936 0.000) 18.295 8.380 ( -7.807 -7.807 0.000) 11.041 8.989 ( -12.352 -12.352 0.000) 17.468 10.409 ( -4.615 -4.615 0.000) 6.526 11.230 ( -17.928 -17.928 0.000) 25.354 12.073 ( -13.931 -13.931 0.000) 19.702 12.141 ( -22.038 -22.038 0.000) 31.167 12.376 ( -7.329 -7.329 0.000) 10.364 12.643 ( 7.620 7.620 0.000) 10.776 14.837 ( 17.374 17.374 0.000) 24.571 14.935 ( 0.343 0.343 0.000) 0.485 16.235 ( 5.622 5.622 0.000) 7.951 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 18.807 16.191 0.000) 24.817 2.000 ( 16.669 12.376 0.000) 20.761 2.675 ( 5.186 11.108 0.000) 12.259 2.830 ( 2.944 5.623 0.000) 6.347 2.878 ( 2.654 2.117 0.000) 3.395 2.967 ( 6.917 -1.758 0.000) 7.137 3.035 ( 11.574 11.836 0.000) 16.554 3.333 ( 1.751 1.841 0.000) 2.540 3.650 ( -2.976 9.192 0.000) 9.661 4.760 ( 9.237 21.937 0.000) 23.803 5.085 ( -6.183 -8.164 0.000) 10.241 5.086 ( 20.826 4.669 0.000) 21.343 7.931 ( 2.648 -25.903 0.000) 26.038 8.388 ( 8.348 -28.115 0.000) 29.328 8.708 ( -15.254 -14.078 0.000) 20.757 10.291 ( -8.558 -13.439 0.000) 15.932 10.871 ( -18.904 -24.708 0.000) 31.110 11.700 ( -21.510 -26.363 0.000) 34.024 11.796 ( -14.911 -13.495 0.000) 20.111 12.181 ( -11.061 -15.338 0.000) 18.910 12.769 ( 5.004 9.323 0.000) 10.581 14.966 ( 2.570 6.993 0.000) 7.451 15.132 ( 12.527 18.390 0.000) 22.251 16.280 ( -0.284 11.116 0.000) 11.120 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 11.066 12.090 0.000) 16.389 2.303 ( 16.784 15.426 0.000) 22.796 2.781 ( 5.328 12.201 0.000) 13.314 2.847 ( -0.389 0.245 0.000) 0.460 2.952 ( 3.808 3.655 0.000) 5.278 3.124 ( 8.654 1.376 0.000) 8.762 3.174 ( 2.649 14.243 0.000) 14.488 3.358 ( 0.450 1.084 0.000) 1.174 3.567 ( -4.869 11.509 0.000) 12.497 4.925 ( 7.190 20.189 0.000) 21.431 5.009 ( -1.487 -9.761 0.000) 9.874 5.440 ( 14.589 3.162 0.000) 14.928 8.093 ( 9.959 -22.063 0.000) 24.207 8.468 ( -5.001 -28.077 0.000) 28.519 8.694 ( 22.315 -40.479 0.000) 46.222 10.011 ( -20.907 -20.713 0.000) 29.430 10.461 ( -23.951 -31.251 0.000) 39.374 11.360 ( -11.976 -28.946 0.000) 31.325 11.489 ( -15.146 -13.932 0.000) 20.579 11.999 ( -6.719 -20.839 0.000) 21.895 12.842 ( 2.609 10.323 0.000) 10.648 15.021 ( 2.746 11.482 0.000) 11.806 15.326 ( 7.192 18.636 0.000) 19.976 16.252 ( -2.016 14.431 0.000) 14.571 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 3.807 12.872 0.000) 13.423 2.564 ( 8.224 15.596 0.000) 17.631 2.835 ( -0.495 -1.865 0.000) 1.930 2.863 ( 2.473 12.571 0.000) 12.812 3.001 ( 1.225 2.174 0.000) 2.496 3.170 ( -1.598 15.613 0.000) 15.695 3.276 ( 5.667 6.517 0.000) 8.636 3.352 ( -0.528 0.628 0.000) 0.821 3.477 ( -3.683 11.487 0.000) 12.063 5.006 ( 0.433 -10.781 0.000) 10.789 5.027 ( 2.807 18.579 0.000) 18.790 5.638 ( 5.210 2.658 0.000) 5.849 8.118 ( -2.924 -4.278 0.000) 5.182 8.688 ( 19.627 -51.895 0.000) 55.483 9.223 ( 29.419 -46.315 0.000) 54.868 9.527 ( -23.655 -24.949 0.000) 34.380 9.920 ( -29.585 -34.087 0.000) 45.135 11.225 ( -2.784 -28.743 0.000) 28.878 11.270 ( -5.964 -15.893 0.000) 16.975 11.916 ( -1.987 -22.616 0.000) 22.703 12.875 ( 0.806 10.738 0.000) 10.769 15.061 ( 1.126 13.614 0.000) 13.661 15.418 ( 2.297 18.637 0.000) 18.778 16.219 ( -0.984 15.909 0.000) 15.940 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 14.515 14.515 0.000) 20.527 2.281 ( 17.529 17.529 0.000) 24.790 2.838 ( 7.001 7.001 0.000) 9.901 2.893 ( -0.081 -0.081 0.000) 0.114 2.963 ( 5.458 5.458 0.000) 7.718 2.972 ( 4.692 4.692 0.000) 6.636 3.307 ( 13.659 13.659 0.000) 19.316 3.364 ( 1.167 1.167 0.000) 1.650 3.758 ( 1.911 1.911 0.000) 2.702 4.922 ( -7.845 -7.845 0.000) 11.095 5.140 ( 13.787 13.787 0.000) 19.497 5.235 ( 12.408 12.408 0.000) 17.548 7.547 ( -11.058 -11.058 0.000) 15.639 8.017 ( -8.632 -8.632 0.000) 12.207 8.408 ( -16.770 -16.770 0.000) 23.716 10.060 ( -11.587 -11.587 0.000) 16.387 10.390 ( -24.386 -24.386 0.000) 34.487 11.154 ( -27.557 -27.557 0.000) 38.971 11.539 ( -13.619 -13.619 0.000) 19.260 11.815 ( -20.084 -20.084 0.000) 28.402 12.918 ( 5.823 5.823 0.000) 8.235 15.110 ( 7.308 7.308 0.000) 10.335 15.438 ( 12.649 12.649 0.000) 17.889 16.420 ( 3.754 3.754 0.000) 5.309 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 10.345 11.874 0.000) 15.748 2.617 ( 16.108 16.193 0.000) 22.841 2.866 ( -1.951 1.327 0.000) 2.360 2.967 ( 5.774 8.417 0.000) 10.207 3.023 ( 2.220 5.592 0.000) 6.016 3.173 ( 12.519 3.094 0.000) 12.896 3.375 ( -0.051 0.979 0.000) 0.981 3.511 ( 6.243 17.378 0.000) 18.465 3.745 ( -2.632 6.212 0.000) 6.747 4.803 ( -3.816 -10.903 0.000) 11.552 5.305 ( 5.759 17.886 0.000) 18.790 5.523 ( 13.224 5.011 0.000) 14.142 7.525 ( 8.188 -25.928 0.000) 27.190 8.062 ( 12.751 -21.926 0.000) 25.364 8.087 ( -14.619 -18.159 0.000) 23.313 9.735 ( -23.343 -8.046 0.000) 24.691 9.897 ( -26.630 -26.176 0.000) 37.341 10.724 ( -14.063 -34.979 0.000) 37.700 11.208 ( -19.068 -14.297 0.000) 23.832 11.511 ( -9.710 -28.264 0.000) 29.886 13.002 ( 2.957 6.103 0.000) 6.782 15.237 ( 5.350 10.120 0.000) 11.447 15.630 ( 7.032 12.376 0.000) 14.235 16.453 ( 0.264 6.606 0.000) 6.611 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( 4.800 10.819 0.000) 11.836 2.822 ( -2.205 0.720 0.000) 2.320 2.879 ( 9.200 15.827 0.000) 18.307 3.036 ( 0.736 8.051 0.000) 8.085 3.051 ( 0.683 5.033 0.000) 5.079 3.369 ( -0.286 1.257 0.000) 1.289 3.393 ( 7.897 5.045 0.000) 9.371 3.559 ( -0.095 20.604 0.000) 20.604 3.678 ( -3.346 8.244 0.000) 8.897 4.770 ( -0.265 -13.175 0.000) 13.178 5.383 ( 2.078 17.019 0.000) 17.146 5.705 ( 4.827 3.948 0.000) 6.236 7.778 ( 12.659 -38.167 0.000) 40.211 7.880 ( -5.722 -19.414 0.000) 20.239 8.443 ( 21.288 -30.445 0.000) 37.149 9.247 ( -19.592 -4.626 0.000) 20.130 9.358 ( -24.790 -23.470 0.000) 34.138 10.581 ( -2.500 -36.073 0.000) 36.159 10.919 ( -8.217 -19.345 0.000) 21.018 11.395 ( -2.775 -30.052 0.000) 30.180 13.039 ( 0.891 6.166 0.000) 6.230 15.310 ( 1.941 11.381 0.000) 11.545 15.719 ( 2.209 12.145 0.000) 12.344 16.450 ( -0.268 8.016 0.000) 8.020 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( 6.337 6.337 0.000) 8.961 2.872 ( -0.723 -0.723 0.000) 1.022 2.917 ( 13.742 13.742 0.000) 19.434 3.131 ( 7.767 7.767 0.000) 10.985 3.222 ( 8.467 8.467 0.000) 11.975 3.231 ( 7.641 7.641 0.000) 10.806 3.390 ( 0.886 0.886 0.000) 1.252 3.802 ( 11.041 11.041 0.000) 15.614 3.809 ( 0.616 0.616 0.000) 0.871 4.604 ( -8.508 -8.508 0.000) 12.032 5.594 ( 8.947 8.947 0.000) 12.652 5.631 ( 7.637 7.637 0.000) 10.800 7.210 ( -5.871 -5.871 0.000) 8.303 7.729 ( -16.828 -16.828 0.000) 23.799 7.874 ( 2.476 2.476 0.000) 3.502 9.423 ( -22.818 -22.818 0.000) 32.269 9.596 ( -10.991 -10.991 0.000) 15.543 10.081 ( -25.300 -25.300 0.000) 35.780 10.943 ( -22.161 -22.161 0.000) 31.341 10.950 ( -16.781 -16.781 0.000) 23.732 13.089 ( 2.993 2.993 0.000) 4.232 15.405 ( 6.794 6.794 0.000) 9.608 15.815 ( 6.711 6.711 0.000) 9.491 16.533 ( 2.080 2.080 0.000) 2.942 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 3.372 2.758 0.000) 4.356 2.846 ( -1.872 0.747 0.000) 2.015 3.129 ( 7.360 8.889 0.000) 11.541 3.220 ( 0.256 8.705 0.000) 8.709 3.257 ( 0.790 14.377 0.000) 14.398 3.428 ( 2.642 6.647 0.000) 7.152 3.471 ( 8.495 2.889 0.000) 8.973 3.787 ( -2.048 2.799 0.000) 3.468 3.917 ( 1.409 15.156 0.000) 15.221 4.500 ( -2.029 -13.865 0.000) 14.012 5.670 ( 1.642 11.745 0.000) 11.859 5.780 ( 4.346 3.433 0.000) 5.538 7.232 ( 4.592 -16.873 0.000) 17.486 7.480 ( -7.540 -18.866 0.000) 20.317 8.079 ( 13.376 -6.893 0.000) 15.048 9.000 ( -17.585 -13.210 0.000) 21.994 9.248 ( -15.567 2.436 0.000) 15.756 9.863 ( -2.216 -35.128 0.000) 35.197 10.543 ( -11.358 -17.840 0.000) 21.149 10.779 ( -4.724 -30.843 0.000) 31.203 13.126 ( 0.877 2.949 0.000) 3.076 15.497 ( 2.379 7.414 0.000) 7.786 15.900 ( 2.080 6.499 0.000) 6.824 16.553 ( 0.343 3.057 0.000) 3.076 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 1.245 1.245 0.000) 1.761 2.848 ( -0.382 -0.382 0.000) 0.540 3.252 ( 3.724 3.724 0.000) 5.267 3.294 ( 0.395 0.395 0.000) 0.559 3.502 ( 5.033 5.033 0.000) 7.118 3.512 ( 4.472 4.472 0.000) 6.325 3.626 ( 9.268 9.268 0.000) 13.107 3.796 ( -1.134 -1.134 0.000) 1.604 4.122 ( 4.545 4.545 0.000) 6.428 4.263 ( -7.972 -7.972 0.000) 11.274 5.827 ( 2.934 2.934 0.000) 4.150 5.830 ( 2.544 2.544 0.000) 3.598 7.077 ( -1.420 -1.420 0.000) 2.008 7.208 ( -7.777 -7.777 0.000) 10.998 8.094 ( 4.432 4.432 0.000) 6.268 8.819 ( -5.402 -5.402 0.000) 7.640 9.274 ( -4.583 -4.583 0.000) 6.481 9.336 ( -10.707 -10.707 0.000) 15.141 10.266 ( -10.014 -10.014 0.000) 14.161 10.304 ( -12.827 -12.827 0.000) 18.140 13.162 ( 0.845 0.845 0.000) 1.195 15.595 ( 2.561 2.561 0.000) 3.622 15.982 ( 2.001 2.001 0.000) 2.829 16.587 ( 0.687 0.687 0.000) 0.971 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 0.000 11.783) 11.783 0.240 ( -0.000 0.000 11.783) 11.783 0.609 ( 0.000 0.000 30.991) 30.991 1.646 ( 0.000 0.000 -0.199) 0.199 1.646 ( 0.000 0.000 -0.199) 0.199 2.273 ( 0.000 0.000 0.301) 0.301 2.273 ( 0.000 0.000 0.301) 0.301 3.300 ( 0.000 0.000 -1.173) 1.173 3.300 ( 0.000 0.000 -1.173) 1.173 3.428 ( -0.000 -0.000 -11.381) 11.381 4.605 ( 0.000 -0.000 4.959) 4.959 6.098 ( 0.000 -0.000 0.359) 0.359 8.568 ( 0.000 0.000 0.026) 0.026 8.568 ( -0.000 0.000 0.026) 0.026 8.943 ( 0.000 0.000 0.004) 0.004 8.943 ( -0.000 -0.000 0.004) 0.004 9.550 ( -0.000 -0.000 0.438) 0.438 12.149 ( 0.000 0.000 -0.237) 0.237 13.125 ( 0.000 0.000 0.186) 0.186 13.125 ( 0.000 -0.000 0.186) 0.186 13.439 ( -0.000 -0.000 -0.070) 0.070 13.439 ( 0.000 0.000 -0.070) 0.070 15.414 ( 0.000 0.000 3.257) 3.257 15.600 ( 0.000 0.000 0.462) 0.462 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 4.113 0.000 21.196) 21.592 0.622 ( 25.805 0.000 3.782) 26.081 0.923 ( 37.953 0.000 3.456) 38.110 1.674 ( 2.757 0.000 -0.045) 2.757 1.841 ( 17.505 0.000 2.762) 17.722 2.303 ( 3.058 0.000 0.382) 3.082 2.711 ( 20.862 0.000 -18.913) 28.159 3.195 ( -5.069 0.000 -6.036) 7.883 3.294 ( -0.635 0.000 -1.165) 1.327 3.644 ( 15.555 0.000 -4.963) 16.328 3.919 ( -23.800 0.000 25.064) 34.563 5.981 ( -9.697 0.000 1.400) 9.798 8.687 ( 11.920 0.000 0.044) 11.920 9.054 ( 11.201 0.000 0.005) 11.201 9.083 ( 11.082 0.000 1.395) 11.170 9.550 ( 1.547 0.000 0.404) 1.599 10.681 ( 84.260 0.000 -72.539) 111.183 12.115 ( -3.069 0.000 -0.689) 3.145 13.069 ( -9.108 0.000 18.177) 20.331 13.100 ( -2.556 0.000 0.147) 2.560 13.403 ( -3.735 0.000 -0.046) 3.735 13.477 ( 7.617 0.000 -2.682) 8.075 15.363 ( -4.061 0.000 -11.485) 12.182 15.510 ( -7.253 0.000 -1.048) 7.328 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 15.224 0.000 12.240) 19.534 1.103 ( 22.352 0.000 1.062) 22.377 1.664 ( 35.118 0.000 -4.250) 35.374 1.744 ( 4.024 0.000 0.285) 4.034 2.258 ( 23.612 0.000 6.368) 24.456 2.388 ( 5.346 0.000 0.607) 5.380 2.978 ( 8.345 0.000 -13.291) 15.694 3.140 ( -0.611 0.000 -5.863) 5.894 3.276 ( -1.191 0.000 -1.143) 1.651 3.603 ( -7.870 0.000 14.308) 16.329 4.074 ( 23.330 0.000 -2.979) 23.519 5.753 ( -12.618 0.000 1.662) 12.727 9.021 ( 21.584 0.000 0.082) 21.584 9.157 ( -6.002 0.000 3.513) 6.955 9.370 ( 20.491 0.000 0.018) 20.491 9.742 ( 18.329 0.000 0.809) 18.346 11.584 ( 21.556 0.000 -29.857) 36.825 12.055 ( -1.838 0.000 -3.448) 3.907 12.811 ( -14.943 0.000 22.171) 26.737 13.024 ( -5.128 0.000 0.040) 5.128 13.292 ( -7.513 0.000 0.019) 7.513 13.699 ( 12.935 0.000 1.953) 13.082 15.245 ( -9.245 0.000 -7.866) 12.139 15.367 ( -6.078 0.000 -12.452) 13.856 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 20.394 0.000 6.928) 21.539 1.485 ( 16.499 0.000 -0.135) 16.499 1.822 ( 3.789 0.000 0.610) 3.838 2.238 ( 22.134 0.000 -8.075) 23.561 2.504 ( 6.281 0.000 0.881) 6.343 2.711 ( 20.498 0.000 9.235) 22.482 3.099 ( 5.383 0.000 -8.475) 10.041 3.153 ( 1.310 0.000 -4.530) 4.716 3.248 ( -1.552 0.000 -1.108) 1.907 3.538 ( 2.201 0.000 7.233) 7.560 4.559 ( 25.085 0.000 -2.337) 25.193 5.519 ( -10.445 0.000 1.600) 10.567 8.919 ( -16.629 0.000 3.587) 17.011 9.507 ( 27.224 0.000 0.110) 27.225 9.837 ( 26.607 0.000 0.067) 26.607 10.143 ( 20.395 0.000 1.358) 20.440 11.754 ( -0.510 0.000 -5.913) 5.935 12.087 ( 3.469 0.000 -6.653) 7.503 12.538 ( -11.543 0.000 11.105) 16.018 12.899 ( -7.688 0.000 -0.116) 7.689 13.107 ( -11.363 0.000 0.102) 11.363 13.947 ( 11.830 0.000 5.445) 13.023 15.015 ( -13.031 0.000 -0.596) 13.044 15.264 ( -5.129 0.000 -14.883) 15.742 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 20.770 0.000 5.677) 21.531 1.752 ( 10.805 0.000 -0.806) 10.835 1.888 ( 2.905 0.000 0.918) 3.047 2.520 ( 7.541 0.000 -8.368) 11.265 2.624 ( 5.680 0.000 1.095) 5.785 2.963 ( 4.857 0.000 6.214) 7.887 3.175 ( 1.191 0.000 -2.571) 2.833 3.217 ( -1.579 0.000 -1.066) 1.905 3.227 ( 6.714 0.000 -2.398) 7.130 3.726 ( 15.907 0.000 0.342) 15.911 5.025 ( 21.727 0.000 -1.607) 21.787 5.368 ( -4.543 0.000 1.457) 4.771 8.545 ( -20.520 0.000 1.482) 20.574 10.057 ( 27.970 0.000 0.122) 27.970 10.390 ( 29.200 0.000 0.161) 29.200 10.507 ( 16.390 0.000 0.841) 16.412 11.702 ( -3.078 0.000 -0.795) 3.179 12.068 ( -6.023 0.000 2.251) 6.430 12.411 ( -1.558 0.000 -2.044) 2.570 12.724 ( -9.960 0.000 -0.300) 9.964 12.846 ( -15.230 0.000 0.172) 15.231 14.148 ( 8.342 0.000 5.910) 10.223 14.768 ( -11.454 0.000 -0.117) 11.454 15.158 ( -5.538 0.000 -8.845) 10.435 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 16.917 0.000 6.442) 18.103 1.906 ( 4.299 0.000 -0.830) 4.379 1.944 ( 3.515 0.000 0.806) 3.606 2.592 ( 1.188 0.000 -6.893) 6.994 2.719 ( 3.844 0.000 1.225) 4.035 2.983 ( -0.971 0.000 0.425) 1.060 3.189 ( -1.184 0.000 -1.029) 1.568 3.198 ( 1.339 0.000 -0.682) 1.503 3.316 ( 1.750 0.000 0.599) 1.850 4.054 ( 15.129 0.000 -3.507) 15.530 5.336 ( 1.273 0.000 1.928) 2.310 5.389 ( 14.280 0.000 -0.829) 14.304 8.161 ( -17.406 0.000 -2.315) 17.559 10.568 ( 23.172 0.000 0.147) 23.172 10.778 ( 11.038 0.000 0.244) 11.041 10.961 ( 28.410 0.000 0.302) 28.412 11.658 ( -1.289 0.000 1.057) 1.667 11.924 ( -7.108 0.000 1.832) 7.341 12.404 ( -0.390 0.000 -3.047) 3.072 12.508 ( -16.741 0.000 -0.161) 16.742 12.521 ( -12.630 0.000 -0.147) 12.631 14.267 ( 3.920 0.000 4.236) 5.772 14.583 ( -7.166 0.000 -0.372) 7.176 15.060 ( -4.160 0.000 -2.963) 5.107 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 0.654 0.000 0.443) 0.789 2.008 ( 1.883 0.000 -0.513) 1.951 2.111 ( 6.859 0.000 8.097) 10.612 2.600 ( 0.003 0.000 -5.807) 5.807 2.770 ( 1.341 0.000 1.291) 1.862 2.963 ( -0.673 0.000 -2.981) 3.057 3.173 ( -0.437 0.000 -1.008) 1.098 3.232 ( 1.974 0.000 2.654) 3.308 3.305 ( -1.954 0.000 -2.075) 2.850 4.265 ( 5.688 0.000 -5.161) 7.681 5.367 ( 1.255 0.000 3.110) 3.353 5.586 ( 5.171 0.000 -0.669) 5.214 7.912 ( -6.932 0.000 -5.379) 8.774 10.912 ( 10.144 0.000 0.213) 10.146 10.929 ( 4.103 0.000 0.053) 4.104 11.468 ( 20.858 0.000 0.566) 20.865 11.647 ( -0.059 0.000 2.338) 2.339 11.820 ( -2.947 0.000 0.142) 2.951 12.135 ( -17.403 0.000 -0.034) 17.403 12.344 ( -5.678 0.000 -0.613) 5.711 12.391 ( -0.594 0.000 -2.179) 2.259 14.312 ( 0.992 0.000 2.304) 2.509 14.489 ( -2.463 0.000 -0.835) 2.601 15.004 ( -1.417 0.000 1.066) 1.774 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 4.530 4.530 18.690) 19.758 0.616 ( 12.551 12.551 3.463) 18.085 1.334 ( 28.812 28.812 -0.955) 40.758 1.808 ( 7.831 7.831 -0.735) 11.099 1.910 ( 11.074 11.074 5.182) 16.496 2.337 ( 3.442 3.442 0.415) 4.885 2.842 ( 8.413 8.413 -16.979) 20.733 3.114 ( -1.935 -1.935 -6.014) 6.607 3.479 ( 8.790 8.790 -0.885) 12.462 3.631 ( -0.494 -0.494 3.033) 3.112 3.821 ( -1.843 -1.843 12.530) 12.798 5.902 ( -7.627 -7.627 1.516) 10.892 8.575 ( 0.207 0.207 0.107) 0.311 8.840 ( -5.242 -5.242 0.958) 7.474 9.496 ( 23.150 23.150 1.445) 32.771 9.518 ( -1.935 -1.935 0.518) 2.786 11.288 ( 36.802 36.802 -50.984) 72.857 12.068 ( -4.402 -4.402 -0.867) 6.286 12.987 ( -6.904 -6.904 0.089) 9.764 13.020 ( -7.796 -7.796 24.744) 27.089 13.296 ( -7.266 -7.266 0.193) 10.278 13.636 ( 12.029 12.029 -0.560) 17.021 15.393 ( -3.873 -3.873 -8.431) 10.054 15.487 ( 2.082 2.082 -13.902) 14.210 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 15.487 6.248 10.256) 19.598 1.011 ( 23.010 -2.935 1.532) 23.247 1.862 ( 15.108 15.514 -2.684) 21.821 1.935 ( 15.761 16.719 -1.378) 23.018 2.271 ( 21.218 2.119 6.044) 22.164 2.437 ( 7.117 4.218 0.770) 8.309 2.934 ( 1.778 -3.883 -11.090) 11.884 3.148 ( 3.690 4.170 -6.086) 8.249 3.454 ( -5.690 8.986 4.000) 11.364 3.643 ( 0.980 8.049 6.411) 10.337 4.070 ( 22.401 0.076 -2.387) 22.528 5.707 ( -11.407 -4.610 1.716) 12.423 8.763 ( 16.290 -18.214 -0.306) 24.438 8.841 ( 4.250 -19.281 2.404) 19.890 9.434 ( -4.049 -0.509 0.690) 4.138 9.980 ( 23.691 18.195 1.945) 29.936 11.778 ( 11.176 14.392 -20.505) 27.431 11.989 ( 0.086 -5.717 -5.610) 8.010 12.788 ( -12.253 -2.740 17.701) 21.701 12.867 ( -7.745 -11.916 3.420) 14.617 13.142 ( -8.729 -12.334 1.048) 15.147 13.894 ( 13.702 15.423 4.422) 21.098 15.224 ( -11.012 -4.390 -1.425) 11.940 15.533 ( 0.562 14.840 -21.449) 26.088 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 20.049 5.639 5.975) 21.667 1.434 ( 19.312 -2.864 0.329) 19.526 1.971 ( 4.040 14.044 0.659) 14.628 2.349 ( 17.358 9.393 -5.871) 20.591 2.537 ( 7.745 2.947 -0.380) 8.295 2.733 ( 19.038 1.696 7.883) 20.675 2.970 ( 2.891 -7.194 -7.892) 11.064 3.200 ( 1.249 4.588 -4.092) 6.273 3.356 ( -3.877 5.328 3.504) 7.463 3.707 ( 6.434 16.754 1.310) 17.995 4.552 ( 25.219 -0.529 -1.986) 25.302 5.488 ( -10.188 -3.224 1.630) 10.810 8.813 ( -8.091 -12.643 3.399) 15.391 9.207 ( 25.463 -25.977 -0.272) 36.377 9.465 ( 9.795 -20.524 0.198) 22.743 10.404 ( 19.262 11.624 1.525) 22.549 11.750 ( -6.321 -4.163 -2.462) 7.959 12.120 ( 6.462 5.091 -8.885) 12.108 12.557 ( -10.494 1.596 9.744) 14.409 12.698 ( -9.572 -16.365 -0.002) 18.959 12.946 ( -11.346 -13.904 1.670) 18.023 14.157 ( 12.694 17.736 6.835) 22.856 14.996 ( -11.700 -1.912 -0.207) 11.857 15.504 ( -3.234 20.185 -15.963) 25.936 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 20.274 4.884 4.769) 21.392 1.754 ( 13.165 0.812 -0.392) 13.195 2.045 ( 3.454 14.575 1.085) 15.017 2.575 ( 6.806 5.212 -4.534) 9.697 2.677 ( 5.940 4.471 -2.869) 7.969 2.955 ( 3.849 -2.440 1.541) 4.811 3.099 ( 8.143 -3.805 1.564) 9.123 3.200 ( -0.892 3.665 -3.857) 5.395 3.315 ( 0.167 3.407 2.392) 4.166 3.910 ( 13.650 16.684 -1.428) 21.604 5.021 ( 21.917 -0.251 -1.383) 21.962 5.336 ( -4.742 -3.228 1.470) 5.922 8.536 ( -17.796 -1.593 1.591) 17.938 9.737 ( 27.612 -29.861 -0.543) 40.674 9.783 ( 20.488 -38.090 0.707) 43.256 10.731 ( 14.055 1.569 0.585) 14.154 11.634 ( -4.895 -8.869 -0.735) 10.157 12.144 ( -4.112 5.893 -0.071) 7.186 12.380 ( -9.851 -6.116 -0.661) 11.614 12.518 ( -6.502 -13.306 -0.470) 14.817 12.702 ( -13.102 -11.211 1.663) 17.324 14.377 ( 9.394 19.743 7.238) 23.031 14.785 ( -9.292 1.888 -0.119) 9.482 15.421 ( -4.743 22.526 -9.784) 25.013 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 15.965 4.764 4.779) 17.332 1.953 ( 7.333 3.714 -0.922) 8.271 2.107 ( 2.894 15.090 1.521) 15.440 2.657 ( 2.043 6.068 -5.521) 8.454 2.768 ( 3.760 4.097 -0.918) 5.637 2.991 ( 0.578 -1.049 -0.770) 1.424 3.136 ( -1.850 0.848 -2.847) 3.500 3.220 ( 1.689 -0.193 3.026) 3.471 3.341 ( 1.117 1.965 1.183) 2.551 4.187 ( 12.941 12.702 -3.533) 18.475 5.301 ( 0.767 -3.632 1.960) 4.198 5.388 ( 14.727 -0.020 -0.826) 14.750 8.188 ( -16.116 2.526 -2.031) 16.439 10.196 ( 20.969 -42.122 0.707) 47.058 10.271 ( 25.527 -28.707 -0.291) 38.416 10.945 ( 7.330 -14.050 0.272) 15.849 11.569 ( -1.637 -12.446 0.316) 12.558 12.016 ( -7.585 1.634 0.562) 7.779 12.108 ( -16.494 -21.548 -1.091) 27.158 12.450 ( -8.678 -2.437 0.331) 9.020 12.465 ( -3.915 -3.079 -0.685) 5.028 14.517 ( 4.843 21.227 5.940) 22.568 14.643 ( -5.112 6.160 -0.053) 8.005 15.334 ( -3.774 23.637 -4.849) 24.423 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 2.256 5.605 -1.299) 6.180 2.102 ( 3.673 12.137 2.004) 12.838 2.173 ( 3.879 7.549 5.245) 9.977 2.675 ( 0.257 7.006 -6.026) 9.245 2.826 ( 1.839 4.540 1.085) 5.017 2.993 ( -0.110 2.669 -1.433) 3.031 3.107 ( -0.824 -3.165 -4.366) 5.455 3.237 ( 0.306 -0.188 3.777) 3.794 3.341 ( -0.634 2.544 0.236) 2.633 4.370 ( 5.030 10.331 -4.769) 12.441 5.328 ( 1.189 -3.946 2.916) 5.049 5.587 ( 5.233 0.206 -0.597) 5.271 7.956 ( -6.487 4.304 -4.922) 9.211 10.541 ( 11.844 -33.592 0.156) 35.619 10.683 ( 13.710 -21.978 0.142) 25.904 11.007 ( -0.457 -38.535 1.170) 38.556 11.582 ( 3.880 -17.237 0.782) 17.685 11.775 ( -14.837 -31.639 -0.995) 34.959 11.901 ( -3.848 -2.510 0.043) 4.594 12.290 ( -4.516 15.565 0.337) 16.211 12.444 ( -0.547 -4.506 -1.344) 4.734 14.566 ( 0.052 12.422 0.347) 12.427 14.588 ( -0.258 18.684 4.013) 19.112 15.283 ( -1.334 24.056 -1.725) 24.155 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 14.505 14.505 6.598) 21.548 1.117 ( 13.348 13.348 1.676) 18.951 2.208 ( 14.355 14.355 -2.044) 20.404 2.214 ( 12.320 12.320 -1.631) 17.499 2.404 ( 13.019 13.019 5.611) 19.248 2.536 ( 6.224 6.224 0.154) 8.804 2.874 ( -1.821 -1.821 -9.191) 9.545 3.243 ( 3.916 3.916 -2.811) 6.210 3.504 ( -0.282 -0.282 4.663) 4.680 3.945 ( 14.305 14.305 -0.502) 20.237 4.140 ( 11.804 11.804 -1.556) 16.766 5.576 ( -8.539 -8.539 1.781) 12.206 8.514 ( -8.157 -8.157 0.894) 11.570 8.575 ( -4.015 -4.015 1.354) 5.837 9.362 ( -6.498 -6.498 0.450) 9.200 10.300 ( 13.352 13.352 2.970) 19.114 11.775 ( -10.774 -10.774 -1.672) 15.329 12.095 ( 11.909 11.909 -14.799) 22.421 12.604 ( -12.211 -12.211 0.196) 17.270 12.743 ( -4.372 -4.372 16.663) 17.773 12.869 ( -14.571 -14.571 0.687) 20.618 14.219 ( 17.010 17.010 7.039) 25.065 15.099 ( -7.565 -7.565 -0.306) 10.704 15.788 ( 9.316 9.316 -20.228) 24.140 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 18.736 12.719 4.081) 23.010 1.459 ( 19.425 6.399 0.999) 20.476 2.309 ( 4.016 18.764 1.173) 19.225 2.544 ( 13.219 9.246 -3.207) 16.447 2.612 ( 7.650 5.307 0.217) 9.313 2.755 ( 14.334 0.525 3.308) 14.720 2.868 ( 1.935 -3.133 -7.257) 8.138 3.287 ( 1.155 3.172 0.528) 3.417 3.481 ( -2.275 7.821 -0.496) 8.160 4.117 ( 8.040 23.344 -0.743) 24.701 4.557 ( 24.883 1.753 -1.155) 24.971 5.393 ( -9.290 -6.294 1.676) 11.346 8.428 ( -0.562 -22.725 2.772) 22.900 8.687 ( 13.279 -23.334 -0.487) 26.852 9.193 ( -9.715 -9.549 0.160) 13.623 10.501 ( 7.328 -0.725 2.488) 7.773 11.547 ( -11.738 -14.956 -1.529) 19.074 12.256 ( 2.374 5.545 -8.153) 10.141 12.373 ( -10.418 -14.912 0.133) 18.192 12.525 ( -16.185 -11.762 2.279) 20.137 12.695 ( -4.083 -4.532 8.174) 10.199 14.541 ( 15.311 20.115 8.001) 26.515 14.953 ( -6.787 -1.994 -0.027) 7.073 15.889 ( 1.545 16.668 -14.738) 22.303 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 19.475 11.336 2.981) 22.730 1.818 ( 16.127 6.258 0.097) 17.299 2.390 ( 4.186 18.764 1.699) 19.300 2.703 ( 5.835 7.219 -0.623) 9.303 2.768 ( 5.646 4.482 -4.782) 8.650 2.886 ( 3.362 -2.584 -5.030) 6.579 3.050 ( 10.792 -2.173 4.337) 11.832 3.307 ( 0.722 4.346 -0.642) 4.452 3.419 ( -3.418 8.962 0.152) 9.593 4.305 ( 10.695 22.329 -1.692) 24.816 5.026 ( 22.092 1.151 -0.834) 22.137 5.243 ( -5.319 -6.151 1.499) 8.268 8.411 ( -4.419 -14.610 2.264) 15.430 9.044 ( 22.227 -37.614 -1.062) 43.704 9.076 ( 1.383 -28.769 -0.152) 28.803 10.586 ( 0.932 -13.486 1.120) 13.564 11.326 ( -10.879 -21.313 -1.003) 23.950 12.070 ( -15.294 -13.965 -1.343) 20.754 12.147 ( -17.024 -16.228 1.227) 23.551 12.352 ( -2.167 -7.249 -3.260) 8.239 12.638 ( -1.613 6.456 4.751) 8.176 14.802 ( 9.922 20.733 7.105) 24.058 14.851 ( -2.421 5.943 0.668) 6.452 15.875 ( -2.379 21.036 -9.752) 23.308 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 16.156 10.548 2.270) 19.428 2.070 ( 9.718 8.431 -0.610) 12.880 2.467 ( 3.367 19.928 1.487) 20.265 2.802 ( 3.562 7.913 -2.563) 9.048 2.833 ( 2.252 1.281 -2.447) 3.563 2.954 ( 3.539 0.498 -5.296) 6.389 3.186 ( 3.053 -0.377 5.698) 6.475 3.282 ( -3.087 8.800 -3.748) 10.051 3.387 ( 0.041 3.338 2.913) 4.431 4.510 ( 9.417 19.276 -2.659) 21.618 5.194 ( 0.002 -7.126 1.793) 7.348 5.396 ( 15.022 1.078 -0.563) 15.071 8.233 ( -11.226 0.812 -1.144) 11.314 9.289 ( 18.402 -47.985 0.763) 51.398 9.536 ( 27.453 -43.487 -1.002) 51.438 10.505 ( -10.117 -26.907 0.352) 28.749 11.092 ( -14.385 -32.082 -0.716) 35.166 11.753 ( -15.483 -13.340 -0.029) 20.437 11.844 ( -12.289 -18.906 0.780) 22.562 12.300 ( -2.800 -11.802 -1.803) 12.263 12.624 ( -0.212 13.254 1.974) 13.402 14.797 ( -1.191 10.126 -0.728) 10.222 14.982 ( 6.405 23.232 7.630) 25.278 15.820 ( -2.744 23.200 -6.188) 24.168 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 2.933 9.376 -1.505) 9.939 2.305 ( 7.984 10.637 2.109) 13.466 2.504 ( 0.169 21.694 0.996) 21.718 2.831 ( 0.336 7.741 -5.388) 9.438 2.869 ( 0.896 -1.184 -0.287) 1.512 3.042 ( 5.522 4.302 -1.665) 7.195 3.156 ( -4.996 5.555 0.978) 7.535 3.254 ( 0.031 4.044 -1.285) 4.244 3.387 ( -0.124 2.212 3.343) 4.010 4.645 ( 3.747 16.949 -3.347) 17.678 5.213 ( 0.995 -7.727 2.432) 8.162 5.599 ( 5.322 1.127 -0.401) 5.455 8.059 ( -5.126 5.208 -3.650) 8.169 9.722 ( 24.295 -49.236 0.916) 54.911 10.088 ( 26.155 -38.597 -0.552) 46.628 10.187 ( -20.654 -40.501 0.622) 45.467 10.719 ( -22.427 -47.954 -1.113) 52.951 11.538 ( -5.468 -10.286 1.145) 11.706 11.690 ( -3.578 -17.700 0.320) 18.061 12.259 ( -1.139 -13.952 -1.516) 14.081 12.622 ( -0.002 16.009 0.823) 16.030 14.786 ( -0.147 12.897 -0.889) 12.928 15.063 ( 1.967 24.021 6.957) 25.085 15.780 ( -1.084 24.001 -4.144) 24.381 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 16.979 16.979 2.438) 24.136 1.681 ( 15.261 15.261 0.964) 21.604 2.601 ( 7.421 7.421 3.186) 10.967 2.720 ( 10.954 10.954 -2.668) 15.719 2.758 ( 4.985 4.985 -0.402) 7.062 2.798 ( 8.750 8.750 0.752) 12.397 2.840 ( 0.438 0.438 -5.825) 5.858 3.331 ( 1.730 1.730 2.453) 3.465 3.605 ( 3.471 3.471 -4.188) 6.453 4.547 ( 15.773 15.773 -0.307) 22.309 4.678 ( 14.837 14.837 -0.859) 21.000 5.249 ( -8.076 -8.076 1.645) 11.539 8.059 ( -12.975 -12.975 2.633) 18.538 8.371 ( -8.044 -8.044 -0.943) 11.415 8.989 ( -12.498 -12.498 -0.039) 17.676 10.433 ( -5.029 -5.029 2.397) 7.505 11.218 ( -17.657 -17.657 -1.174) 24.999 12.077 ( -13.943 -13.943 0.429) 19.724 12.149 ( -22.082 -22.082 0.794) 31.238 12.299 ( -4.074 -4.074 -6.142) 8.421 12.727 ( 4.041 4.041 6.777) 8.866 14.910 ( 14.864 14.864 6.897) 22.124 14.936 ( 2.642 2.642 1.040) 3.878 16.124 ( 7.371 7.371 -11.497) 15.519 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 18.243 15.450 1.292) 23.941 2.004 ( 16.317 12.521 0.400) 20.572 2.702 ( 4.791 11.347 2.803) 12.632 2.821 ( 0.814 2.269 -3.295) 4.083 2.842 ( 5.328 5.713 -1.211) 7.905 2.908 ( 6.489 2.615 -4.234) 8.178 3.063 ( 12.417 7.282 1.907) 14.520 3.363 ( 1.539 2.139 2.253) 3.467 3.610 ( -2.372 8.397 -3.880) 9.549 4.751 ( 8.889 22.398 -0.870) 24.113 5.079 ( 18.404 3.189 -0.335) 18.682 5.103 ( -3.636 -6.577 1.452) 7.655 7.954 ( 2.316 -26.184 2.299) 26.387 8.376 ( 8.353 -28.067 -1.171) 29.307 8.704 ( -15.533 -13.961 -0.439) 20.890 10.305 ( -9.180 -13.419 1.302) 16.311 10.865 ( -18.633 -24.455 -0.629) 30.752 11.707 ( -21.537 -26.528 0.687) 34.177 11.797 ( -15.117 -13.318 0.106) 20.147 12.147 ( -9.672 -14.773 -3.101) 17.927 12.807 ( 3.613 8.493 3.571) 9.896 14.960 ( 2.381 6.861 -0.549) 7.283 15.207 ( 12.296 18.066 7.714) 23.175 16.200 ( 1.128 11.975 -8.327) 14.629 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 10.819 12.340 -0.782) 16.430 2.307 ( 15.759 14.538 0.382) 21.444 2.800 ( 4.746 10.927 1.733) 12.039 2.831 ( 0.525 1.495 -1.753) 2.363 2.939 ( 3.372 5.195 -0.594) 6.222 3.042 ( 7.378 5.911 -5.567) 10.971 3.231 ( 4.693 8.632 3.422) 10.404 3.385 ( 0.560 2.163 1.832) 2.889 3.539 ( -4.236 10.276 -2.395) 11.370 4.908 ( 6.596 19.880 -1.409) 20.993 5.028 ( -0.984 -8.961 1.606) 9.156 5.438 ( 14.648 3.317 -0.222) 15.021 8.101 ( 8.378 -21.142 0.779) 22.755 8.462 ( -4.345 -28.823 -0.528) 29.153 8.686 ( 22.563 -40.184 -0.839) 46.093 10.014 ( -21.280 -20.643 0.295) 29.649 10.459 ( -23.809 -31.027 -0.230) 39.110 11.367 ( -11.956 -28.975 0.707) 31.353 11.490 ( -14.955 -14.076 0.104) 20.537 11.982 ( -6.433 -20.755 -1.753) 21.800 12.862 ( 2.012 10.268 1.918) 10.637 15.012 ( 2.620 11.353 -0.897) 11.686 15.395 ( 6.925 18.239 7.166) 20.784 16.195 ( -1.083 14.729 -5.991) 15.938 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 3.530 12.942 -1.666) 13.518 2.548 ( 7.178 13.716 -1.476) 15.551 2.836 ( 0.582 -0.485 -0.163) 0.775 2.881 ( 2.297 13.378 1.589) 13.667 2.967 ( -0.022 5.085 -2.367) 5.609 3.173 ( 5.385 9.865 -1.756) 11.375 3.257 ( -1.880 7.829 1.631) 8.215 3.399 ( 1.768 5.124 0.616) 5.455 3.459 ( -3.728 8.197 -0.003) 9.005 4.989 ( 1.692 7.940 -1.092) 8.191 5.046 ( 1.584 0.308 1.286) 2.064 5.636 ( 5.230 2.792 -0.145) 5.931 8.100 ( -3.366 -3.242 -1.805) 5.010 8.693 ( 19.545 -52.557 0.501) 56.076 9.220 ( 29.643 -45.757 -0.302) 54.521 9.527 ( -23.695 -25.006 -0.070) 34.449 9.919 ( -29.587 -33.937 -0.084) 45.023 11.232 ( -2.785 -28.542 0.724) 28.687 11.275 ( -5.837 -16.262 0.481) 17.284 11.900 ( -1.996 -22.608 -1.614) 22.753 12.888 ( 0.628 10.912 1.216) 10.998 15.051 ( 1.089 13.474 -1.063) 13.560 15.482 ( 2.161 18.272 6.697) 19.581 16.175 ( -0.639 15.901 -4.687) 16.590 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 14.605 14.605 0.605) 20.663 2.282 ( 17.034 17.034 0.166) 24.090 2.843 ( 2.675 2.675 -1.262) 3.988 2.876 ( 4.572 4.572 -1.293) 6.593 2.952 ( 4.537 4.537 -2.011) 6.724 2.952 ( 5.521 5.521 0.840) 7.853 3.310 ( 13.712 13.712 0.193) 19.393 3.397 ( 1.334 1.334 2.823) 3.396 3.713 ( 2.070 2.070 -4.555) 5.414 4.936 ( -7.877 -7.877 1.327) 11.219 5.139 ( 13.868 13.868 -0.061) 19.613 5.231 ( 12.467 12.467 -0.398) 17.636 7.563 ( -11.574 -11.574 1.513) 16.438 8.009 ( -8.349 -8.349 -0.834) 11.837 8.406 ( -16.696 -16.696 -0.218) 23.613 10.073 ( -11.663 -11.663 1.274) 16.542 10.388 ( -24.213 -24.213 -0.211) 34.243 11.158 ( -27.681 -27.681 0.344) 39.148 11.540 ( -13.785 -13.785 0.088) 19.496 11.792 ( -19.601 -19.601 -2.248) 27.810 12.943 ( 5.351 5.351 2.490) 7.967 15.101 ( 7.133 7.133 -0.892) 10.127 15.505 ( 12.283 12.283 6.979) 18.720 16.357 ( 4.560 4.560 -6.611) 9.235 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 10.006 12.952 0.303) 16.370 2.608 ( 15.164 15.536 -0.891) 21.728 2.852 ( -0.013 2.293 -1.193) 2.585 2.979 ( 4.463 6.999 -0.086) 8.301 3.026 ( 3.159 5.805 1.258) 6.728 3.133 ( 11.353 4.076 -3.026) 12.436 3.414 ( 0.625 1.080 3.240) 3.472 3.520 ( 6.719 16.764 0.789) 18.077 3.706 ( -2.256 6.049 -3.948) 7.568 4.814 ( -3.939 -11.012 1.126) 11.749 5.302 ( 5.704 18.203 -0.255) 19.078 5.523 ( 13.329 5.067 -0.022) 14.259 7.527 ( 7.385 -26.701 0.203) 27.705 8.062 ( 13.230 -21.438 -0.033) 25.192 8.086 ( -14.557 -17.740 -0.125) 22.949 9.743 ( -23.743 -7.616 0.784) 24.947 9.897 ( -26.573 -26.135 0.016) 37.271 10.729 ( -13.760 -35.113 0.533) 37.716 11.205 ( -19.101 -14.550 -0.304) 24.014 11.496 ( -9.528 -28.038 -1.459) 29.648 13.021 ( 2.690 6.040 1.821) 6.858 15.225 ( 5.219 9.947 -1.206) 11.297 15.690 ( 6.739 11.936 6.280) 15.077 16.404 ( 0.825 7.008 -5.222) 8.778 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 4.295 12.117 -0.548) 12.868 2.780 ( 0.877 6.702 -2.815) 7.322 2.913 ( 6.546 11.068 1.882) 12.996 3.030 ( 0.922 4.802 -1.740) 5.190 3.070 ( 0.665 7.804 3.029) 8.398 3.306 ( 4.016 4.013 -3.116) 6.476 3.452 ( 4.178 2.624 2.882) 5.713 3.567 ( -1.408 17.858 0.395) 17.917 3.649 ( -2.408 9.550 -2.534) 10.169 4.780 ( -0.287 -13.449 0.985) 13.488 5.380 ( 2.075 17.372 -0.294) 17.498 5.705 ( 4.843 4.038 0.074) 6.306 7.765 ( 12.051 -39.245 -1.267) 41.073 7.879 ( -5.722 -18.833 -0.106) 19.683 8.454 ( 21.951 -29.662 1.067) 36.916 9.250 ( -19.646 -4.198 0.309) 20.092 9.356 ( -25.084 -23.569 -0.136) 34.420 10.592 ( -2.352 -35.921 1.048) 36.013 10.917 ( -8.148 -19.643 -0.168) 21.267 11.380 ( -2.809 -29.879 -1.441) 30.046 13.054 ( 0.801 6.268 1.485) 6.491 15.296 ( 1.893 11.198 -1.388) 11.442 15.775 ( 2.092 11.696 5.844) 13.241 16.408 ( -0.062 8.201 -4.439) 9.326 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 6.967 6.967 2.408) 10.142 2.845 ( 3.844 3.844 -1.696) 5.695 2.942 ( 11.042 11.042 1.578) 15.695 3.139 ( 7.337 7.337 -0.579) 10.393 3.185 ( 7.937 7.937 -3.845) 11.865 3.214 ( 6.957 6.957 0.451) 9.849 3.430 ( 0.892 0.892 3.268) 3.503 3.771 ( 0.771 0.771 -3.943) 4.091 3.805 ( 11.028 11.028 0.311) 15.600 4.613 ( -8.703 -8.703 0.815) 12.335 5.596 ( 8.984 8.984 0.189) 12.707 5.631 ( 7.737 7.737 0.011) 10.941 7.194 ( -6.959 -6.959 -1.561) 9.965 7.732 ( -16.627 -16.627 0.355) 23.517 7.885 ( 3.096 3.096 1.096) 4.514 9.422 ( -22.910 -22.910 -0.034) 32.400 9.613 ( -10.812 -10.812 1.621) 15.376 10.085 ( -25.080 -25.080 0.387) 35.471 10.930 ( -21.985 -21.985 -1.208) 31.115 10.944 ( -16.885 -16.885 -0.508) 23.885 13.107 ( 2.932 2.932 1.706) 4.484 15.390 ( 6.654 6.654 -1.523) 9.532 15.868 ( 6.389 6.389 5.486) 10.571 16.491 ( 2.388 2.388 -4.470) 5.602 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 3.109 4.136 2.786) 5.877 2.859 ( -0.790 2.438 1.519) 2.980 3.156 ( 8.208 9.911 2.306) 13.074 3.219 ( 1.409 13.175 -3.401) 13.679 3.247 ( 0.160 10.113 1.678) 10.253 3.370 ( 3.168 3.453 -3.288) 5.725 3.504 ( 6.610 3.268 1.512) 7.527 3.745 ( -2.659 3.312 -4.145) 5.934 3.926 ( 1.797 14.481 0.733) 14.611 4.505 ( -2.163 -14.103 0.447) 14.275 5.671 ( 1.653 11.868 0.152) 11.983 5.782 ( 4.368 3.477 0.196) 5.586 7.195 ( 3.674 -18.251 -3.572) 18.957 7.487 ( -7.350 -18.648 0.641) 20.055 8.105 ( 14.142 -6.203 2.383) 15.626 8.995 ( -18.054 -13.426 -0.499) 22.505 9.262 ( -15.559 2.976 1.396) 15.902 9.877 ( -1.888 -34.896 1.384) 34.974 10.537 ( -11.249 -17.979 -0.602) 21.217 10.769 ( -4.795 -30.589 -0.997) 30.978 13.143 ( 0.851 2.990 1.622) 3.506 15.479 ( 2.326 7.267 -1.718) 7.821 15.948 ( 1.963 6.166 5.032) 8.197 16.515 ( 0.457 3.231 -4.029) 5.185 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 1.585 1.585 4.534) 5.058 2.886 ( 0.447 0.447 4.047) 4.096 3.284 ( 3.678 3.678 3.371) 6.198 3.337 ( 0.470 0.470 4.411) 4.461 3.444 ( 5.711 5.711 -5.622) 9.841 3.462 ( 4.342 4.342 -5.208) 8.051 3.627 ( 8.138 8.138 -0.443) 11.517 3.762 ( -1.066 -1.066 -3.529) 3.838 4.124 ( 4.541 4.541 0.251) 6.426 4.265 ( -8.007 -8.007 0.189) 11.325 5.829 ( 2.948 2.948 0.271) 4.178 5.833 ( 2.573 2.573 0.258) 3.648 7.013 ( -2.488 -2.488 -6.038) 6.988 7.218 ( -7.589 -7.589 0.975) 10.777 8.132 ( 4.954 4.954 3.500) 7.831 8.809 ( -5.680 -5.680 -1.009) 8.096 9.297 ( -4.494 -4.494 2.201) 6.726 9.355 ( -10.327 -10.327 1.890) 14.726 10.259 ( -9.935 -9.935 -0.715) 14.069 10.298 ( -12.815 -12.815 -0.650) 18.135 13.179 ( 0.853 0.853 1.667) 2.058 15.576 ( 2.506 2.506 -1.920) 4.030 16.026 ( 1.880 1.880 4.565) 5.283 16.551 ( 0.754 0.754 -3.764) 3.912 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.000 0.000 6.961) 6.961 0.419 ( -0.000 0.000 6.961) 6.961 1.110 ( 0.000 0.000 21.273) 21.273 1.641 ( 0.000 0.000 -0.227) 0.227 1.641 ( 0.000 0.000 -0.227) 0.227 2.279 ( -0.000 0.000 0.327) 0.327 2.279 ( 0.000 0.000 0.327) 0.327 3.189 ( 0.000 0.000 -12.312) 12.312 3.275 ( 0.000 0.000 -1.213) 1.213 3.275 ( -0.000 0.000 -1.213) 1.213 4.695 ( -0.000 -0.000 3.931) 3.931 6.105 ( -0.000 -0.000 0.344) 0.344 8.568 ( -0.000 -0.000 0.026) 0.026 8.568 ( -0.000 -0.000 0.026) 0.026 8.943 ( 0.000 0.000 0.004) 0.004 8.943 ( 0.000 0.000 0.004) 0.004 9.559 ( 0.000 0.000 0.439) 0.439 12.144 ( -0.000 -0.000 -0.238) 0.238 13.129 ( 0.000 0.000 0.187) 0.187 13.129 ( 0.000 -0.000 0.187) 0.187 13.438 ( -0.000 0.000 -0.072) 0.072 13.438 ( 0.000 0.000 -0.072) 0.072 15.489 ( -0.000 -0.000 4.304) 4.304 15.602 ( 0.000 0.000 -0.594) 0.594 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 21.657 0.000 3.447) 21.929 0.830 ( 18.067 0.000 9.398) 20.365 1.015 ( 9.144 0.000 5.949) 10.909 1.673 ( 3.065 0.000 -0.055) 3.065 1.913 ( 21.291 0.000 4.478) 21.757 2.312 ( 3.236 0.000 0.417) 3.262 2.526 ( 18.489 0.000 -3.073) 18.742 3.039 ( -6.145 0.000 -9.651) 11.441 3.269 ( -0.623 0.000 -1.209) 1.360 3.546 ( 18.862 0.000 -4.212) 19.327 4.240 ( -27.656 0.000 10.398) 29.546 6.005 ( -9.178 0.000 1.007) 9.233 8.688 ( 11.955 0.000 0.045) 11.955 9.055 ( 11.204 0.000 0.004) 11.204 9.112 ( 13.937 0.000 1.521) 14.019 9.558 ( 1.337 0.000 0.397) 1.395 9.815 ( 85.888 0.000 -25.112) 89.483 12.102 ( -3.899 0.000 -0.614) 3.947 13.103 ( -2.635 0.000 0.148) 2.639 13.258 ( 7.276 0.000 5.205) 8.946 13.402 ( -3.685 0.000 -0.047) 3.685 13.427 ( 3.109 0.000 -2.401) 3.928 15.286 ( -18.684 0.000 0.765) 18.700 15.493 ( -7.982 0.000 -1.158) 8.065 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 8.961 0.000 9.877) 13.336 1.125 ( 20.640 0.000 1.028) 20.666 1.584 ( 31.400 0.000 -3.833) 31.633 1.750 ( 4.384 0.000 0.292) 4.393 2.381 ( 25.433 0.000 5.819) 26.090 2.401 ( 5.642 0.000 0.664) 5.681 2.819 ( 9.918 0.000 -3.344) 10.467 2.999 ( 2.115 0.000 -8.607) 8.863 3.252 ( -1.167 0.000 -1.196) 1.671 3.801 ( -9.826 0.000 6.556) 11.813 4.019 ( 20.629 0.000 -2.150) 20.741 5.785 ( -12.398 0.000 1.460) 12.484 9.022 ( 21.622 0.000 0.083) 21.623 9.229 ( -5.194 0.000 3.533) 6.282 9.370 ( 20.520 0.000 0.017) 20.520 9.759 ( 19.599 0.000 0.899) 19.620 11.112 ( 44.444 0.000 -18.503) 48.141 12.012 ( -4.435 0.000 -1.633) 4.726 13.025 ( -5.270 0.000 0.040) 5.270 13.112 ( -16.890 0.000 10.337) 19.802 13.293 ( -7.431 0.000 0.019) 7.431 13.740 ( 20.448 0.000 1.956) 20.541 14.976 ( -9.456 0.000 -12.600) 15.753 15.294 ( -12.193 0.000 -0.966) 12.231 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 18.077 0.000 6.726) 19.288 1.482 ( 15.648 0.000 -0.120) 15.648 1.835 ( 4.067 0.000 0.581) 4.108 2.108 ( 20.824 0.000 -5.262) 21.478 2.523 ( 6.560 0.000 0.962) 6.630 2.863 ( 21.580 0.000 6.245) 22.465 2.964 ( 7.115 0.000 -5.255) 8.845 3.062 ( 2.631 0.000 -4.547) 5.253 3.225 ( -1.520 0.000 -1.178) 1.923 3.648 ( -2.754 0.000 4.193) 5.017 4.510 ( 25.926 0.000 -2.472) 26.044 5.551 ( -10.661 0.000 1.475) 10.762 8.993 ( -17.542 0.000 3.542) 17.896 9.509 ( 27.242 0.000 0.111) 27.243 9.839 ( 26.681 0.000 0.066) 26.681 10.171 ( 20.197 0.000 1.420) 20.247 11.642 ( 10.801 0.000 -4.993) 11.899 11.993 ( 4.977 0.000 -3.509) 6.090 12.714 ( -21.424 0.000 6.969) 22.529 12.896 ( -7.865 0.000 -0.114) 7.866 13.109 ( -11.281 0.000 0.099) 11.281 14.086 ( 14.150 0.000 8.827) 16.677 14.911 ( 0.420 0.000 -15.411) 15.417 15.034 ( -13.455 0.000 -2.448) 13.676 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 20.859 0.000 6.050) 21.719 1.737 ( 10.413 0.000 -0.628) 10.432 1.905 ( 3.072 0.000 0.732) 3.158 2.385 ( 8.108 0.000 -5.488) 9.791 2.647 ( 5.868 0.000 1.197) 5.988 3.017 ( -0.222 0.000 0.075) 0.235 3.094 ( 2.454 0.000 -5.017) 5.586 3.194 ( -1.549 0.000 -1.160) 1.935 3.240 ( 12.166 0.000 3.075) 12.549 3.730 ( 10.736 0.000 0.143) 10.737 4.992 ( 22.477 0.000 -1.648) 22.537 5.397 ( -4.388 0.000 1.375) 4.599 8.575 ( -23.912 0.000 1.449) 23.956 10.059 ( 27.981 0.000 0.122) 27.981 10.394 ( 29.322 0.000 0.160) 29.322 10.524 ( 15.628 0.000 0.807) 15.649 11.689 ( -0.959 0.000 -0.534) 1.098 12.119 ( 1.306 0.000 2.867) 3.150 12.363 ( -10.703 0.000 -2.775) 11.057 12.719 ( -10.146 0.000 -0.282) 10.150 12.850 ( -15.190 0.000 0.154) 15.191 14.291 ( 6.721 0.000 8.675) 10.974 14.765 ( -11.617 0.000 -0.135) 11.618 14.955 ( 1.793 0.000 -11.580) 11.718 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 5.491 0.000 -0.484) 5.512 1.956 ( 2.244 0.000 0.456) 2.290 2.006 ( 18.705 0.000 7.157) 20.028 2.474 ( 2.104 0.000 -5.003) 5.428 2.745 ( 3.960 0.000 1.355) 4.185 2.969 ( -3.618 0.000 -1.035) 3.763 3.137 ( 1.933 0.000 -4.888) 5.256 3.167 ( -1.168 0.000 -1.156) 1.644 3.366 ( 1.374 0.000 3.488) 3.749 3.984 ( 12.610 0.000 -3.337) 13.044 5.362 ( 12.313 0.000 -0.137) 12.314 5.383 ( 4.727 0.000 1.028) 4.837 8.113 ( -21.449 0.000 -2.314) 21.574 10.571 ( 23.221 0.000 0.148) 23.222 10.782 ( 10.649 0.000 0.220) 10.651 10.967 ( 28.593 0.000 0.303) 28.595 11.680 ( 0.313 0.000 1.029) 1.075 11.971 ( -10.094 0.000 2.852) 10.489 12.333 ( 1.498 0.000 -3.956) 4.230 12.505 ( -12.920 0.000 -0.146) 12.921 12.518 ( -16.697 0.000 -0.164) 16.698 14.355 ( 0.575 0.000 4.308) 4.346 14.579 ( -7.312 0.000 0.098) 7.313 14.993 ( 2.088 0.000 -3.564) 4.131 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 1.145 0.000 0.729) 1.357 1.995 ( 1.370 0.000 -0.800) 1.587 2.293 ( 8.841 0.000 9.898) 13.272 2.495 ( 0.391 0.000 -4.544) 4.561 2.798 ( 1.385 0.000 1.448) 2.004 2.901 ( -2.600 0.000 -2.957) 3.937 3.151 ( -0.435 0.000 -1.165) 1.244 3.172 ( 1.391 0.000 -6.295) 6.447 3.344 ( -1.938 0.000 3.519) 4.017 4.164 ( 4.973 0.000 -4.662) 6.817 5.425 ( 1.818 0.000 2.608) 3.180 5.572 ( 5.348 0.000 -0.683) 5.392 7.802 ( -8.753 0.000 -5.271) 10.217 10.917 ( 10.211 0.000 0.214) 10.213 10.931 ( 4.106 0.000 0.112) 4.108 11.480 ( 21.315 0.000 0.576) 21.323 11.694 ( 0.719 0.000 2.197) 2.312 11.825 ( -4.095 0.000 0.299) 4.106 12.135 ( -17.812 0.000 -0.012) 17.812 12.331 ( -5.799 0.000 -0.647) 5.835 12.345 ( -0.041 0.000 -2.309) 2.310 14.356 ( 0.153 0.000 1.944) 1.950 14.473 ( -3.279 0.000 -0.631) 3.339 15.027 ( 1.030 0.000 1.168) 1.557 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 10.686 10.686 3.346) 15.478 0.876 ( -0.772 -0.772 12.597) 12.644 1.310 ( 25.770 25.770 -1.486) 36.474 1.792 ( 7.325 7.325 -0.811) 10.391 2.023 ( 13.112 13.112 5.882) 19.454 2.346 ( 3.434 3.434 0.387) 4.872 2.663 ( 10.103 10.103 -2.620) 14.526 2.960 ( -2.556 -2.556 -9.853) 10.495 3.460 ( 9.041 9.041 -0.884) 12.816 3.571 ( 7.795 7.795 -4.354) 11.852 4.063 ( -13.192 -13.192 9.426) 20.903 5.930 ( -7.316 -7.316 1.229) 10.419 8.578 ( 0.262 0.262 0.233) 0.438 8.859 ( -4.413 -4.413 0.861) 6.300 9.526 ( 24.225 24.225 1.527) 34.294 9.529 ( -1.903 -1.903 0.493) 2.736 10.580 ( 53.392 53.392 -24.331) 79.331 12.050 ( -4.963 -4.963 -0.907) 7.077 12.989 ( -6.931 -6.931 0.137) 9.803 13.300 ( -7.026 -7.026 0.179) 9.937 13.320 ( -2.947 -2.947 9.413) 10.295 13.613 ( 18.246 18.246 -1.826) 25.869 15.172 ( -8.948 -8.948 -6.853) 14.391 15.425 ( -6.399 -6.399 -0.980) 9.102 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 10.870 3.472 8.424) 14.184 1.043 ( 20.922 -2.104 1.604) 21.089 1.817 ( 22.718 18.158 -1.801) 29.138 1.910 ( 7.073 14.034 -1.112) 15.755 2.376 ( 16.715 2.092 4.127) 17.344 2.459 ( 11.631 3.565 1.587) 12.269 2.781 ( 2.463 -3.751 -4.559) 6.396 3.019 ( 6.511 5.221 -6.922) 10.843 3.470 ( -2.567 16.479 -0.601) 16.688 3.767 ( -3.103 -1.981 4.928) 6.152 4.027 ( 19.820 1.080 -1.713) 19.924 5.741 ( -11.262 -4.502 1.525) 12.224 8.763 ( 16.675 -17.954 0.209) 24.504 8.884 ( 5.370 -19.638 1.911) 20.448 9.447 ( -4.413 -0.864 0.625) 4.540 10.020 ( 23.798 19.635 1.990) 30.917 11.431 ( 30.935 24.799 -13.805) 41.983 11.935 ( -5.493 -7.498 -1.819) 9.471 12.852 ( -7.469 -12.527 0.234) 14.586 13.072 ( -16.273 -5.380 6.279) 18.253 13.190 ( -9.077 -9.148 4.787) 13.747 14.013 ( 19.726 21.331 7.694) 30.055 15.055 ( -1.860 7.064 -17.965) 19.393 15.260 ( -9.755 -2.474 -2.949) 10.487 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 18.001 4.118 5.997) 19.416 1.441 ( 18.394 -1.995 0.304) 18.505 1.987 ( 4.596 14.307 0.891) 15.054 2.250 ( 16.641 12.010 -4.114) 20.931 2.544 ( 6.591 2.258 0.611) 6.994 2.831 ( 3.915 -7.232 -4.566) 9.406 2.860 ( 20.556 -1.565 3.629) 20.933 3.114 ( 2.380 5.471 -4.148) 7.267 3.401 ( -3.887 9.480 1.263) 10.323 3.737 ( 2.824 11.321 1.506) 11.764 4.510 ( 25.896 0.228 -2.064) 25.979 5.520 ( -10.404 -3.165 1.509) 10.979 8.886 ( -8.282 -12.835 3.752) 15.729 9.199 ( 25.106 -26.517 -0.572) 36.521 9.468 ( 9.982 -20.768 0.100) 23.042 10.435 ( 18.350 12.504 1.539) 22.259 11.701 ( -2.423 -0.854 -2.322) 3.463 11.988 ( 11.700 3.457 -4.991) 13.182 12.684 ( -11.092 -11.538 1.909) 16.119 12.713 ( -17.144 -6.216 3.185) 18.512 12.985 ( -11.761 -10.642 2.167) 16.009 14.344 ( 13.986 20.784 12.933) 28.193 14.986 ( -9.473 -0.338 -1.555) 9.605 15.143 ( 0.945 16.989 -19.935) 26.209 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 20.022 3.385 5.195) 20.960 1.746 ( 12.528 1.362 -0.408) 12.608 2.069 ( 3.794 15.048 1.286) 15.572 2.475 ( 6.766 8.228 -4.655) 11.625 2.667 ( 5.865 2.062 0.443) 6.233 2.898 ( 2.961 -8.481 -4.481) 10.039 3.117 ( -1.685 5.292 -3.449) 6.538 3.196 ( 11.740 -2.388 4.875) 12.935 3.346 ( -1.120 6.383 0.862) 6.538 3.881 ( 11.067 15.131 -1.372) 18.796 4.993 ( 22.533 0.216 -1.403) 22.578 5.365 ( -4.653 -3.207 1.385) 5.818 8.569 ( -21.124 -1.226 1.614) 21.221 9.726 ( 27.747 -30.756 -0.532) 41.426 9.796 ( 20.823 -38.315 0.626) 43.612 10.743 ( 13.220 2.074 0.595) 13.395 11.619 ( -3.757 -9.268 -0.701) 10.025 12.142 ( 1.305 0.933 -0.145) 1.611 12.369 ( -14.912 -1.482 -0.365) 14.990 12.509 ( -8.031 -14.712 -0.450) 16.767 12.734 ( -13.474 -8.379 1.458) 15.933 14.563 ( 7.982 22.184 12.114) 26.506 14.783 ( -9.301 1.951 -0.078) 9.504 15.183 ( 1.861 20.607 -14.676) 25.367 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 6.838 3.855 -0.864) 7.897 1.996 ( 15.024 3.764 4.740) 16.197 2.144 ( 4.907 14.025 2.410) 15.052 2.552 ( 1.977 7.424 -4.611) 8.960 2.770 ( 4.636 2.534 0.462) 5.304 2.937 ( 1.103 -6.596 -3.696) 7.641 3.065 ( -3.170 4.479 -3.679) 6.607 3.300 ( 1.002 3.195 3.679) 4.974 3.362 ( 0.872 1.384 1.107) 1.975 4.115 ( 11.233 12.989 -3.472) 17.520 5.339 ( 2.255 -3.578 1.781) 4.589 5.371 ( 14.517 0.001 -0.851) 14.541 8.147 ( -19.953 3.117 -2.034) 20.297 10.212 ( 20.815 -41.587 0.834) 46.512 10.264 ( 25.791 -29.703 -0.421) 39.340 10.951 ( 7.665 -13.776 0.308) 15.768 11.574 ( -0.855 -14.297 0.185) 14.324 12.030 ( -10.049 -7.116 0.884) 12.345 12.087 ( -14.569 -11.710 -1.001) 18.719 12.429 ( -1.309 -5.809 -1.504) 6.141 12.476 ( -11.948 1.361 0.894) 12.059 14.605 ( -3.664 11.080 0.970) 11.710 14.695 ( 0.678 19.790 7.252) 21.088 15.215 ( 1.555 20.062 -7.245) 21.387 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 2.103 4.906 -1.100) 5.450 2.130 ( 1.626 14.338 1.060) 14.469 2.304 ( 6.862 1.856 7.491) 10.327 2.573 ( 0.378 7.440 -4.262) 8.582 2.849 ( 3.197 4.216 1.068) 5.398 2.944 ( -0.476 0.899 -2.961) 3.130 3.007 ( -2.124 -1.838 -5.510) 6.184 3.311 ( 0.496 1.445 3.010) 3.376 3.344 ( -1.659 3.804 0.379) 4.167 4.276 ( 4.470 11.210 -4.421) 12.852 5.383 ( 1.698 -4.311 2.439) 5.236 5.575 ( 5.386 0.360 -0.603) 5.432 7.856 ( -8.199 5.227 -4.828) 10.856 10.545 ( 10.945 -33.188 0.175) 34.946 10.686 ( 14.291 -22.295 0.131) 26.483 11.032 ( 0.828 -38.192 1.278) 38.223 11.589 ( 2.883 -27.290 -0.181) 27.443 11.763 ( -13.459 -22.437 -0.150) 26.165 11.902 ( -4.573 -2.418 0.098) 5.174 12.297 ( -5.133 16.144 0.321) 16.944 12.416 ( -0.422 -4.638 -1.401) 4.863 14.551 ( -1.283 8.693 -0.892) 8.832 14.698 ( -0.299 26.811 5.898) 27.454 15.241 ( 0.834 19.339 -2.452) 19.512 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 11.637 11.637 6.308) 17.625 1.153 ( 12.969 12.969 1.819) 18.430 2.181 ( 12.048 12.048 -1.642) 17.117 2.189 ( 17.411 17.411 -0.200) 24.624 2.499 ( 10.089 10.089 4.054) 14.832 2.538 ( 5.958 5.958 -0.004) 8.426 2.723 ( -1.516 -1.516 -6.077) 6.444 3.154 ( 6.659 6.659 -5.173) 10.745 3.590 ( -4.016 -4.016 3.559) 6.703 3.935 ( 14.450 14.450 -0.462) 20.440 4.110 ( 11.829 11.829 -1.410) 16.787 5.611 ( -8.510 -8.510 1.626) 12.145 8.536 ( -4.566 -4.566 1.314) 6.590 8.599 ( -7.419 -7.419 1.069) 10.546 9.370 ( -6.686 -6.686 0.314) 9.460 10.360 ( 13.734 13.734 2.892) 19.637 11.740 ( -10.888 -10.888 -1.719) 15.493 11.878 ( 18.103 18.103 -8.119) 26.857 12.609 ( -12.059 -12.059 0.284) 17.056 12.882 ( -14.370 -14.370 0.642) 20.332 12.994 ( -9.100 -9.100 9.547) 16.024 14.424 ( 19.259 19.259 14.834) 31.014 15.084 ( -5.414 -5.414 -2.142) 7.950 15.341 ( 10.728 10.728 -24.405) 28.736 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 17.152 10.900 4.515) 20.818 1.480 ( 18.477 6.786 1.069) 19.712 2.331 ( 5.484 19.303 0.844) 20.084 2.498 ( 12.315 11.874 -1.300) 17.156 2.618 ( 5.292 5.473 0.262) 7.617 2.723 ( 1.716 -3.288 -5.880) 6.952 2.821 ( 17.133 -2.334 1.976) 17.404 3.244 ( 2.453 6.610 -3.846) 8.031 3.500 ( -4.064 2.470 1.788) 5.081 4.103 ( 7.288 23.288 -0.669) 24.411 4.533 ( 25.271 2.614 -1.150) 25.431 5.427 ( -9.483 -6.266 1.565) 11.474 8.492 ( 0.193 -23.101 3.578) 23.377 8.671 ( 12.406 -23.707 -1.125) 26.780 9.195 ( -10.337 -9.652 -0.038) 14.143 10.552 ( 6.122 -0.021 2.490) 6.609 11.515 ( -11.279 -14.797 -1.531) 18.668 12.133 ( 6.794 7.101 -4.759) 10.919 12.378 ( -10.963 -15.182 0.298) 18.729 12.553 ( -18.203 -15.690 0.946) 24.050 12.835 ( -7.152 -2.063 5.859) 9.473 14.761 ( 15.240 20.519 15.462) 29.873 14.953 ( -6.811 -1.911 0.114) 7.075 15.533 ( 7.553 19.373 -22.027) 30.291 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 18.828 9.430 3.612) 21.365 1.819 ( 15.119 6.657 0.081) 16.520 2.426 ( 4.360 19.717 1.808) 20.274 2.661 ( 5.023 9.124 -2.878) 10.805 2.728 ( 5.649 4.066 -0.392) 6.971 2.777 ( 3.437 -2.834 -5.081) 6.757 3.117 ( 11.326 -3.903 2.034) 12.151 3.263 ( 0.020 7.409 -2.572) 7.843 3.443 ( -1.646 4.415 1.609) 4.979 4.271 ( 9.638 22.978 -1.589) 24.968 5.009 ( 22.399 1.779 -0.826) 22.485 5.273 ( -5.371 -6.131 1.401) 8.271 8.460 ( -7.347 -13.445 2.585) 15.538 9.018 ( 21.948 -37.906 -1.460) 43.826 9.073 ( 2.415 -30.213 -0.114) 30.309 10.609 ( -0.390 -13.077 1.145) 13.132 11.305 ( -10.343 -21.203 -1.005) 23.613 12.045 ( -13.607 -11.119 -1.136) 17.609 12.173 ( -17.356 -17.453 1.480) 24.658 12.296 ( -1.553 -8.803 -2.519) 9.287 12.721 ( -4.317 6.788 3.562) 8.798 14.840 ( -4.394 4.499 -0.131) 6.290 15.018 ( 10.648 21.983 14.019) 28.163 15.629 ( 2.609 22.063 -15.852) 27.292 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 8.427 8.190 -0.876) 11.783 2.111 ( 16.075 8.091 3.172) 18.274 2.499 ( 2.835 20.236 1.632) 20.499 2.729 ( 2.316 8.781 -3.228) 9.637 2.819 ( 2.345 -0.457 -1.730) 2.950 2.856 ( 5.934 3.094 -3.241) 7.436 3.201 ( -1.589 6.881 -3.723) 7.984 3.286 ( 1.477 -0.420 3.896) 4.188 3.433 ( 0.271 3.847 1.825) 4.267 4.457 ( 8.583 20.721 -2.491) 22.566 5.229 ( 0.526 -7.409 1.582) 7.594 5.384 ( 15.260 1.458 -0.562) 15.340 8.209 ( -14.767 2.100 -1.174) 14.961 9.306 ( 18.974 -48.378 0.985) 51.976 9.514 ( 27.846 -43.840 -1.197) 51.949 10.512 ( -10.333 -27.028 0.372) 28.938 11.077 ( -14.460 -31.775 -0.762) 34.919 11.753 ( -14.088 -12.661 0.101) 18.941 11.861 ( -12.834 -19.027 0.875) 22.967 12.263 ( -2.181 -11.891 -1.807) 12.223 12.662 ( -1.914 13.403 1.807) 13.659 14.783 ( -1.571 9.987 -0.690) 10.134 15.173 ( 5.166 23.639 12.192) 27.095 15.658 ( 0.822 22.493 -10.821) 24.974 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 2.525 9.011 -1.609) 9.496 2.354 ( 7.754 6.478 2.803) 10.485 2.523 ( -0.444 20.943 0.877) 20.966 2.758 ( 0.699 10.366 -2.283) 10.638 2.841 ( 0.441 -2.733 -2.675) 3.849 2.995 ( 7.544 6.896 -1.881) 10.393 3.134 ( -5.169 9.376 -2.735) 11.050 3.280 ( -1.093 -1.668 2.748) 3.396 3.439 ( 0.223 3.835 2.049) 4.353 4.580 ( 3.430 18.888 -2.965) 19.424 5.258 ( 1.363 -8.327 1.985) 8.668 5.590 ( 5.414 1.381 -0.397) 5.601 7.984 ( -6.536 6.868 -3.594) 10.139 9.741 ( 23.964 -48.580 0.922) 54.178 10.078 ( 27.365 -39.354 -0.442) 47.935 10.199 ( -20.349 -41.738 0.507) 46.437 10.696 ( -23.282 -46.290 -1.120) 51.827 11.561 ( -4.829 -10.898 1.123) 11.972 11.698 ( -3.883 -17.264 0.412) 17.700 12.227 ( -1.105 -14.149 -1.599) 14.282 12.639 ( -0.541 16.479 0.825) 16.508 14.768 ( -0.219 12.823 -0.899) 12.857 15.231 ( 1.175 25.101 10.148) 27.100 15.670 ( 0.391 22.031 -7.373) 23.235 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 15.597 15.597 3.049) 22.268 1.701 ( 14.853 14.853 1.014) 21.029 2.670 ( 6.078 6.078 0.425) 8.606 2.675 ( 10.615 10.615 -1.865) 15.127 2.694 ( 2.790 2.790 -1.598) 4.258 2.791 ( 4.681 4.681 -0.218) 6.624 2.802 ( 9.181 9.181 -0.130) 12.984 3.341 ( 3.187 3.187 -1.818) 4.859 3.537 ( 1.200 1.200 -2.035) 2.650 4.541 ( 15.861 15.861 -0.272) 22.433 4.661 ( 15.082 15.082 -0.797) 21.344 5.281 ( -8.181 -8.181 1.532) 11.671 8.119 ( -13.167 -13.167 3.293) 18.909 8.348 ( -8.450 -8.450 -1.482) 12.042 8.987 ( -12.747 -12.747 -0.187) 18.028 10.483 ( -5.845 -5.845 2.437) 8.618 11.194 ( -17.108 -17.108 -1.158) 24.223 12.086 ( -13.948 -13.948 0.478) 19.731 12.165 ( -22.197 -22.197 0.747) 31.400 12.196 ( -2.196 -2.196 -4.271) 5.280 12.842 ( 1.553 1.553 4.834) 5.309 14.930 ( -0.143 -0.143 -0.093) 0.223 15.128 ( 16.587 16.587 14.489) 27.571 15.839 ( 11.401 11.401 -17.895) 24.087 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 17.010 13.890 1.897) 22.043 2.013 ( 15.618 12.820 0.398) 20.210 2.720 ( 2.691 0.761 -5.405) 6.085 2.765 ( 3.783 11.931 3.116) 12.898 2.824 ( 5.965 5.452 -1.772) 8.273 2.869 ( 4.731 7.490 0.318) 8.864 3.090 ( 13.472 4.401 0.901) 14.201 3.382 ( 1.263 4.409 -0.720) 4.643 3.538 ( -0.949 5.011 -2.679) 5.761 4.734 ( 8.357 23.333 -0.728) 24.795 5.073 ( 20.913 4.683 -0.299) 21.434 5.131 ( -6.043 -7.913 1.299) 10.041 8.005 ( 1.482 -26.923 2.694) 27.098 8.349 ( 8.514 -27.878 -1.490) 29.187 8.694 ( -16.065 -13.633 -0.537) 21.076 10.332 ( -10.445 -13.378 1.328) 17.025 10.852 ( -18.111 -23.951 -0.624) 30.034 11.722 ( -21.546 -26.938 0.739) 34.502 11.799 ( -15.502 -12.930 0.069) 20.187 12.088 ( -7.702 -14.201 -2.724) 16.383 12.876 ( 1.617 7.438 3.170) 8.246 14.949 ( 1.913 6.498 -0.509) 6.793 15.405 ( 11.449 17.065 12.991) 24.311 15.989 ( 4.400 14.122 -13.657) 20.133 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 9.391 12.751 -0.493) 15.844 2.315 ( 14.333 12.557 0.370) 19.059 2.777 ( 2.887 1.028 -2.679) 4.070 2.846 ( 3.860 12.090 1.630) 12.796 2.932 ( 2.453 6.936 -0.610) 7.383 2.966 ( 7.972 7.207 -1.560) 10.859 3.277 ( 5.505 7.067 1.184) 9.036 3.387 ( -1.274 6.392 -1.505) 6.689 3.512 ( -1.269 4.752 -0.089) 4.919 4.885 ( 6.499 21.674 -0.937) 22.646 5.056 ( -1.072 -9.771 1.157) 9.897 5.433 ( 14.767 3.618 -0.217) 15.205 8.117 ( 4.745 -18.996 0.740) 19.594 8.452 ( -2.702 -30.708 -0.393) 30.829 8.667 ( 23.212 -39.503 -0.941) 45.827 10.020 ( -22.037 -20.513 0.298) 30.108 10.454 ( -23.517 -30.571 -0.235) 38.571 11.383 ( -11.898 -29.080 0.808) 31.430 11.492 ( -14.573 -14.367 0.105) 20.464 11.945 ( -5.994 -20.597 -1.782) 21.526 12.901 ( 0.931 10.220 1.875) 10.432 14.994 ( 2.327 11.069 -0.898) 11.347 15.576 ( 6.076 17.216 11.744) 21.708 16.037 ( 1.128 15.578 -10.600) 18.876 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 2.841 13.221 -1.682) 13.627 2.520 ( 5.657 10.401 -1.289) 11.910 2.826 ( 1.821 2.255 -0.722) 2.987 2.891 ( 0.557 12.054 -1.015) 12.109 2.963 ( 1.027 9.912 2.433) 10.258 3.136 ( 8.453 7.357 -1.617) 11.322 3.302 ( -4.898 7.460 1.528) 9.054 3.344 ( -0.037 10.684 -3.405) 11.213 3.498 ( -0.291 2.428 2.118) 3.235 4.973 ( 2.336 18.091 -0.523) 18.249 5.066 ( 1.017 -8.929 0.742) 9.017 5.633 ( 5.271 3.056 -0.141) 6.095 8.063 ( -4.206 -1.201 -1.796) 4.728 8.703 ( 19.305 -53.924 0.484) 57.277 9.214 ( 30.135 -44.588 -0.285) 53.817 9.525 ( -23.765 -25.115 -0.069) 34.577 9.918 ( -29.598 -33.644 -0.079) 44.810 11.248 ( -2.786 -28.148 0.832) 28.298 11.285 ( -5.588 -16.977 0.473) 17.879 11.866 ( -2.034 -22.594 -1.714) 22.750 12.913 ( 0.285 11.272 1.232) 11.343 15.029 ( 1.002 13.184 -1.084) 13.267 15.650 ( 1.721 17.514 10.712) 20.602 16.049 ( 0.227 15.925 -8.718) 18.156 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 15.831 15.831 0.571) 22.396 2.294 ( 14.846 14.846 0.653) 21.005 2.761 ( 3.140 3.140 -4.773) 6.519 2.891 ( 4.162 4.162 1.222) 6.012 2.911 ( 4.108 4.108 -1.976) 6.137 2.999 ( 6.359 6.359 3.304) 9.580 3.313 ( 13.883 13.883 0.102) 19.634 3.444 ( 2.128 2.128 1.810) 3.512 3.612 ( 2.005 2.005 -5.381) 6.082 4.964 ( -8.036 -8.036 1.378) 11.448 5.138 ( 14.022 14.022 -0.052) 19.830 5.222 ( 12.682 12.682 -0.469) 17.941 7.595 ( -12.755 -12.755 1.633) 18.112 7.991 ( -7.657 -7.657 -0.946) 10.869 8.401 ( -16.518 -16.518 -0.236) 23.361 10.099 ( -11.814 -11.814 1.303) 16.758 10.384 ( -23.871 -23.871 -0.209) 33.759 11.165 ( -27.926 -27.926 0.344) 39.495 11.542 ( -14.120 -14.120 0.087) 19.968 11.746 ( -18.763 -18.763 -2.171) 26.624 12.994 ( 4.548 4.548 2.410) 6.868 15.082 ( 6.749 6.749 -0.885) 9.586 15.682 ( 11.222 11.222 11.411) 19.547 16.187 ( 6.525 6.525 -11.083) 14.421 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 9.485 15.055 0.659) 17.806 2.587 ( 12.798 14.418 -1.279) 19.321 2.830 ( 4.092 4.201 -0.990) 5.947 2.965 ( 2.596 3.876 -0.951) 4.761 3.034 ( 7.992 4.409 -1.087) 9.193 3.121 ( 6.748 7.563 2.082) 10.347 3.469 ( 0.521 2.369 2.349) 3.377 3.534 ( 7.572 15.742 0.668) 17.481 3.616 ( -1.314 4.925 -5.005) 7.144 4.838 ( -4.179 -11.316 1.143) 12.117 5.297 ( 5.601 18.892 -0.278) 19.707 5.523 ( 13.540 5.181 -0.019) 14.498 7.531 ( 5.770 -28.249 0.198) 28.833 8.061 ( 14.267 -20.416 -0.027) 24.907 8.084 ( -14.502 -16.946 -0.128) 22.305 9.759 ( -24.568 -6.741 0.787) 25.488 9.897 ( -26.454 -26.051 0.015) 37.128 10.741 ( -13.097 -35.409 0.587) 37.758 11.199 ( -19.145 -15.087 -0.322) 24.377 11.466 ( -9.250 -27.562 -1.471) 29.110 13.058 ( 2.191 5.944 1.830) 6.594 15.200 ( 4.932 9.585 -1.226) 10.849 15.849 ( 5.950 10.760 10.193) 15.971 16.267 ( 2.169 8.116 -9.154) 12.425 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 3.121 14.966 -0.417) 15.294 2.740 ( 2.948 10.891 -1.398) 11.369 2.927 ( 4.449 8.314 -0.227) 9.432 2.994 ( 0.283 3.437 -1.867) 3.922 3.146 ( 3.035 8.015 4.919) 9.881 3.270 ( 6.402 5.882 -1.100) 8.763 3.473 ( 0.388 5.176 -1.306) 5.353 3.550 ( -3.621 5.159 -1.359) 6.448 3.625 ( 1.268 16.610 0.179) 16.659 4.800 ( -0.327 -14.085 1.008) 14.124 5.373 ( 2.072 18.140 -0.309) 18.260 5.707 ( 4.875 4.219 0.078) 6.447 7.740 ( 10.917 -41.263 -1.203) 42.700 7.877 ( -5.712 -17.615 -0.101) 18.519 8.475 ( 23.176 -28.301 0.990) 36.593 9.257 ( -19.683 -3.275 0.322) 19.956 9.353 ( -25.733 -23.828 -0.144) 35.072 10.614 ( -2.043 -35.628 1.146) 35.705 10.914 ( -8.005 -20.245 -0.167) 21.771 11.350 ( -2.905 -29.518 -1.530) 29.700 13.085 ( 0.628 6.485 1.518) 6.690 15.267 ( 1.790 10.821 -1.423) 11.060 15.923 ( 1.779 10.556 9.478) 14.297 16.289 ( 0.435 8.820 -8.080) 11.969 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 8.977 8.977 3.880) 13.275 2.826 ( 8.010 8.010 -0.311) 11.332 2.950 ( 9.282 9.282 -0.941) 13.161 3.094 ( 6.124 6.124 -5.269) 10.138 3.121 ( 7.411 7.411 -0.061) 10.481 3.257 ( 6.567 6.567 2.698) 9.671 3.493 ( 0.379 0.379 3.571) 3.611 3.675 ( 1.030 1.030 -5.853) 6.032 3.811 ( 11.000 11.000 0.258) 15.559 4.629 ( -9.102 -9.102 0.791) 12.897 5.600 ( 9.062 9.062 0.190) 12.817 5.631 ( 7.938 7.938 0.013) 11.226 7.163 ( -9.000 -9.000 -1.478) 12.814 7.740 ( -16.271 -16.271 0.444) 23.015 7.906 ( 4.237 4.237 0.917) 6.062 9.422 ( -23.091 -23.091 -0.029) 32.655 9.647 ( -10.442 -10.442 1.669) 14.861 10.093 ( -24.627 -24.627 0.402) 34.830 10.905 ( -21.656 -21.656 -1.250) 30.651 10.934 ( -17.104 -17.104 -0.519) 24.194 13.142 ( 2.828 2.828 1.744) 4.363 15.358 ( 6.358 6.358 -1.561) 9.126 16.006 ( 5.556 5.556 8.871) 11.850 16.373 ( 3.202 3.202 -7.866) 9.076 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 2.568 7.958 4.803) 9.643 2.908 ( 1.677 6.254 4.005) 7.613 3.118 ( 3.808 11.164 -5.346) 12.950 3.163 ( 3.702 12.279 -5.193) 13.837 3.279 ( 4.848 5.641 4.157) 8.521 3.375 ( 3.315 4.985 2.417) 6.456 3.516 ( 3.816 1.287 0.207) 4.032 3.648 ( -3.783 3.580 -5.845) 7.829 3.938 ( 2.265 13.785 0.506) 13.979 4.514 ( -2.425 -14.599 0.424) 14.805 5.675 ( 1.675 12.109 0.153) 12.225 5.787 ( 4.413 3.564 0.202) 5.676 7.124 ( 2.075 -20.797 -3.292) 21.158 7.501 ( -7.051 -18.141 0.708) 19.476 8.149 ( 15.535 -5.113 2.014) 16.478 8.985 ( -18.983 -13.880 -0.477) 23.520 9.291 ( -15.565 4.106 1.402) 16.159 9.906 ( -1.223 -34.439 1.469) 34.492 10.525 ( -11.010 -18.298 -0.632) 21.364 10.748 ( -4.980 -30.071 -1.065) 30.499 13.176 ( 0.804 3.083 1.672) 3.598 15.443 ( 2.213 6.962 -1.769) 7.516 16.075 ( 1.665 5.310 8.158) 9.875 16.409 ( 0.751 3.773 -7.158) 8.127 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 2.357 2.357 7.283) 8.009 2.993 ( 2.411 2.411 7.950) 8.651 3.310 ( 5.746 5.746 -8.142) 11.504 3.330 ( 3.945 3.945 -8.565) 10.222 3.372 ( 3.303 3.303 5.427) 7.161 3.441 ( 0.684 0.684 6.062) 6.138 3.594 ( 6.950 6.950 -3.264) 10.356 3.677 ( -0.719 -0.719 -5.115) 5.215 4.129 ( 4.532 4.532 0.189) 6.412 4.268 ( -8.087 -8.087 0.143) 11.437 5.835 ( 2.969 2.969 0.269) 4.208 5.838 ( 2.628 2.628 0.253) 3.725 6.896 ( -4.289 -4.289 -5.479) 8.174 7.239 ( -7.334 -7.334 1.054) 10.426 8.197 ( 5.816 5.816 2.853) 8.706 8.788 ( -6.276 -6.276 -1.018) 8.934 9.343 ( -4.309 -4.309 2.284) 6.508 9.394 ( -9.545 -9.545 1.954) 13.639 10.244 ( -9.789 -9.789 -0.804) 13.867 10.284 ( -12.822 -12.822 -0.719) 18.148 13.214 ( 0.875 0.875 1.728) 2.125 15.536 ( 2.390 2.390 -1.981) 3.918 16.141 ( 1.572 1.572 7.404) 7.731 16.452 ( 0.956 0.956 -6.605) 6.742 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 0.000 0.000) 0.000 0.485 ( -0.000 -0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.639 ( -0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 2.283 ( -0.000 -0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 0.000) 0.000 6.109 ( 0.000 0.000 0.000) 0.000 8.569 ( 0.000 0.000 0.000) 0.000 8.569 ( 0.000 0.000 0.000) 0.000 8.943 ( -0.000 -0.000 0.000) 0.000 8.943 ( 0.000 0.000 0.000) 0.000 9.564 ( -0.000 -0.000 0.000) 0.000 12.141 ( 0.000 0.000 0.000) 0.000 13.130 ( 0.000 0.000 0.000) 0.000 13.130 ( 0.000 0.000 0.000) 0.000 13.437 ( 0.000 0.000 0.000) 0.000 13.437 ( 0.000 0.000 0.000) 0.000 15.546 ( 0.000 0.000 0.000) 0.000 15.582 ( 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: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 19.919 0.000 0.000) 19.919 0.908 ( 32.093 0.000 0.000) 32.093 1.083 ( -10.910 0.000 0.000) 10.910 1.673 ( 3.230 0.000 0.000) 3.230 1.965 ( 22.315 0.000 0.000) 22.315 2.316 ( 3.331 0.000 0.000) 3.331 2.519 ( 19.127 0.000 0.000) 19.127 2.922 ( -7.242 0.000 0.000) 7.242 3.257 ( -0.619 0.000 0.000) 0.619 3.506 ( 18.937 0.000 0.000) 18.937 4.334 ( -27.048 0.000 0.000) 27.048 6.015 ( -8.837 0.000 0.000) 8.837 8.688 ( 11.972 0.000 0.000) 11.972 9.055 ( 11.206 0.000 0.000) 11.206 9.129 ( 15.372 0.000 0.000) 15.372 9.562 ( 1.196 0.000 0.000) 1.196 9.599 ( 78.922 0.000 0.000) 78.922 12.096 ( -4.273 0.000 0.000) 4.273 13.104 ( -2.676 0.000 0.000) 2.676 13.306 ( 17.459 0.000 0.000) 17.459 13.400 ( -4.522 0.000 -0.000) 4.522 13.401 ( -3.659 0.000 0.000) 3.659 15.307 ( -24.039 0.000 0.000) 24.039 15.477 ( -6.938 0.000 0.000) 6.938 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 6.489 0.000 0.000) 6.489 1.135 ( 19.803 0.000 0.000) 19.803 1.543 ( 30.748 0.000 0.000) 30.748 1.753 ( 4.562 0.000 0.000) 4.562 2.408 ( 5.801 0.000 0.000) 5.801 2.440 ( 25.432 0.000 0.000) 25.432 2.849 ( 0.104 0.000 -0.000) 0.104 2.855 ( 13.068 0.000 0.000) 13.068 3.239 ( -1.160 0.000 0.000) 1.160 3.854 ( -3.372 0.000 0.000) 3.372 4.004 ( 12.884 0.000 0.000) 12.884 5.799 ( -12.263 0.000 0.000) 12.263 9.023 ( 21.642 0.000 0.000) 21.642 9.265 ( -4.920 0.000 0.000) 4.920 9.370 ( 20.534 0.000 0.000) 20.534 9.769 ( 20.315 0.000 0.000) 20.315 10.936 ( 51.224 0.000 0.000) 51.224 11.996 ( -5.098 0.000 0.000) 5.098 13.026 ( -5.341 0.000 0.000) 5.341 13.206 ( -16.482 0.000 0.000) 16.482 13.293 ( -7.390 0.000 0.000) 7.390 13.759 ( 25.938 0.000 0.000) 25.938 14.858 ( -16.750 0.000 0.000) 16.750 15.285 ( -12.167 0.000 0.000) 12.167 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 17.274 0.000 0.000) 17.274 1.481 ( 15.252 0.000 0.000) 15.252 1.840 ( 4.178 0.000 0.000) 4.178 2.057 ( 20.488 0.000 0.000) 20.488 2.533 ( 6.708 0.000 0.000) 6.708 2.914 ( 5.781 0.000 0.000) 5.781 2.923 ( 22.579 0.000 -0.000) 22.579 3.015 ( 3.728 0.000 0.000) 3.728 3.212 ( -1.513 0.000 0.000) 1.513 3.688 ( -4.430 0.000 0.000) 4.430 4.484 ( 26.377 0.000 0.000) 26.377 5.565 ( -10.740 0.000 0.000) 10.740 9.029 ( -17.987 0.000 0.000) 17.987 9.510 ( 27.252 0.000 0.000) 27.252 9.839 ( 26.718 0.000 0.000) 26.718 10.186 ( 20.041 0.000 0.000) 20.041 11.593 ( 15.913 0.000 0.000) 15.913 11.959 ( 4.568 0.000 0.000) 4.568 12.780 ( -24.486 0.000 0.000) 24.486 12.895 ( -7.951 0.000 0.000) 7.951 13.110 ( -11.242 0.000 0.000) 11.242 14.201 ( 17.024 0.000 0.000) 17.024 14.717 ( 0.964 0.000 -0.000) 0.964 15.022 ( -14.046 0.000 0.000) 14.046 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 21.047 0.000 0.000) 21.047 1.731 ( 10.297 0.000 0.000) 10.297 1.912 ( 3.078 0.000 0.000) 3.078 2.332 ( 8.203 0.000 0.000) 8.203 2.660 ( 5.972 0.000 0.000) 5.972 3.024 ( 4.213 0.000 -0.000) 4.213 3.027 ( -1.850 0.000 0.000) 1.850 3.182 ( -1.548 0.000 0.000) 1.548 3.277 ( 12.510 0.000 0.000) 12.510 3.731 ( 8.527 0.000 0.000) 8.527 4.975 ( 22.893 0.000 0.000) 22.893 5.411 ( -4.324 0.000 0.000) 4.324 8.590 ( -25.611 0.000 0.000) 25.611 10.060 ( 27.987 0.000 0.000) 27.987 10.395 ( 29.383 0.000 0.000) 29.383 10.532 ( 15.229 0.000 0.000) 15.229 11.684 ( -0.107 0.000 0.000) 0.107 12.153 ( 10.133 0.000 0.000) 10.133 12.330 ( -20.212 0.000 0.000) 20.212 12.716 ( -10.229 0.000 0.000) 10.229 12.851 ( -15.181 0.000 0.000) 15.181 14.401 ( 3.779 0.000 0.000) 3.779 14.764 ( -11.452 0.000 0.000) 11.452 14.815 ( 7.257 0.000 -0.000) 7.257 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 5.866 0.000 0.000) 5.866 1.960 ( 1.831 0.000 0.000) 1.831 2.083 ( 19.880 0.000 0.000) 19.880 2.425 ( 2.371 0.000 0.000) 2.371 2.760 ( 4.033 0.000 0.000) 4.033 2.963 ( -4.278 0.000 0.000) 4.278 3.076 ( 1.505 0.000 0.000) 1.505 3.154 ( -1.178 0.000 0.000) 1.178 3.403 ( 1.114 0.000 0.000) 1.114 3.950 ( 11.452 0.000 0.000) 11.452 5.356 ( 15.466 0.000 0.000) 15.466 5.398 ( 2.227 0.000 0.000) 2.227 8.089 ( -23.435 0.000 0.000) 23.435 10.573 ( 23.246 0.000 0.000) 23.246 10.785 ( 10.475 0.000 0.000) 10.475 10.970 ( 28.686 0.000 0.000) 28.686 11.690 ( 1.077 0.000 0.000) 1.077 12.005 ( -12.915 0.000 0.000) 12.915 12.288 ( 3.745 0.000 -0.000) 3.745 12.504 ( -10.914 0.000 0.000) 10.914 12.516 ( -18.828 0.000 0.000) 18.828 14.399 ( -2.128 0.000 0.000) 2.128 14.584 ( -7.318 0.000 0.000) 7.318 14.954 ( 6.173 0.000 -0.000) 6.173 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 1.902 0.000 0.000) 1.902 1.984 ( 0.604 0.000 0.000) 0.604 2.404 ( 10.821 0.000 0.000) 10.821 2.451 ( 0.544 0.000 -0.000) 0.544 2.814 ( 1.416 0.000 0.000) 1.416 2.873 ( -4.088 0.000 0.000) 4.088 3.094 ( 0.436 0.000 0.000) 0.436 3.138 ( -0.443 0.000 0.000) 0.443 3.380 ( -1.727 0.000 0.000) 1.727 4.117 ( 4.713 0.000 0.000) 4.713 5.451 ( 1.992 0.000 0.000) 1.992 5.565 ( 5.464 0.000 0.000) 5.464 7.749 ( -9.631 0.000 0.000) 9.631 10.919 ( 10.245 0.000 0.000) 10.245 10.932 ( 4.137 0.000 0.000) 4.137 11.485 ( 21.554 0.000 0.000) 21.554 11.716 ( 1.058 0.000 0.000) 1.058 11.828 ( -4.771 0.000 0.000) 4.771 12.135 ( -18.039 0.000 0.000) 18.039 12.321 ( 0.327 0.000 0.000) 0.327 12.325 ( -5.849 0.000 0.000) 5.849 14.375 ( 0.085 0.000 0.000) 0.085 14.468 ( -4.053 0.000 0.000) 4.053 15.039 ( 2.270 0.000 -0.000) 2.270 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 9.934 9.934 0.000) 14.049 1.001 ( -3.661 -3.661 0.000) 5.178 1.291 ( 26.055 26.055 0.000) 36.848 1.784 ( 7.062 7.062 0.000) 9.988 2.085 ( 13.175 13.175 0.000) 18.632 2.350 ( 3.411 3.411 0.000) 4.824 2.684 ( 13.804 13.804 0.000) 19.521 2.822 ( -6.078 -6.078 0.000) 8.595 3.451 ( 9.178 9.178 0.000) 12.980 3.526 ( 8.541 8.541 0.000) 12.079 4.150 ( -14.479 -14.479 0.000) 20.477 5.942 ( -7.126 -7.126 0.000) 10.078 8.581 ( 0.343 0.343 0.000) 0.485 8.867 ( -4.037 -4.037 0.000) 5.709 9.534 ( -1.900 -1.900 0.000) 2.687 9.542 ( 24.717 24.717 0.000) 34.956 10.359 ( 55.434 55.434 0.000) 78.396 12.040 ( -5.255 -5.255 0.000) 7.431 12.991 ( -6.930 -6.930 0.000) 9.801 13.302 ( -6.910 -6.910 0.000) 9.773 13.408 ( -3.230 -3.230 0.000) 4.567 13.588 ( 23.218 23.218 0.000) 32.836 15.121 ( -15.861 -15.861 0.000) 22.431 15.415 ( -6.228 -6.228 0.000) 8.807 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 8.759 2.369 0.000) 9.073 1.055 ( 20.614 -1.531 -0.000) 20.670 1.800 ( 24.524 19.685 0.000) 31.447 1.899 ( 5.220 12.872 0.000) 13.891 2.411 ( 11.132 2.302 0.000) 11.368 2.480 ( 16.688 2.626 0.000) 16.893 2.750 ( -0.935 -6.224 0.000) 6.293 2.940 ( 10.529 7.621 0.000) 12.997 3.461 ( -1.590 17.646 0.000) 17.718 3.810 ( -0.470 -3.422 0.000) 3.454 4.013 ( 15.442 1.201 0.000) 15.489 5.756 ( -11.166 -4.440 0.000) 12.017 8.766 ( 16.979 -17.664 0.000) 24.501 8.903 ( 5.816 -19.886 0.000) 20.719 9.454 ( -4.605 -1.104 0.000) 4.736 10.041 ( 23.827 20.259 0.000) 31.276 11.300 ( 36.515 28.147 0.000) 46.104 11.917 ( -6.248 -7.643 0.000) 9.872 12.854 ( -7.420 -12.552 0.000) 14.581 13.112 ( -13.683 -8.488 0.000) 16.102 13.251 ( -11.865 -5.420 0.000) 13.044 14.109 ( 27.060 28.728 0.000) 39.466 14.853 ( -8.146 0.422 0.000) 8.157 15.243 ( -10.929 -4.225 0.000) 11.718 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 17.229 3.505 0.000) 17.582 1.444 ( 17.977 -1.519 0.000) 18.041 1.997 ( 4.758 14.383 0.000) 15.149 2.210 ( 16.336 13.161 0.000) 20.978 2.551 ( 6.502 2.018 0.000) 6.809 2.777 ( 3.213 -8.199 0.000) 8.806 2.901 ( 21.048 -2.332 0.000) 21.176 3.073 ( 3.335 5.536 0.000) 6.463 3.411 ( -3.411 11.605 0.000) 12.096 3.752 ( 1.027 9.018 0.000) 9.077 4.489 ( 26.250 0.647 0.000) 26.258 5.535 ( -10.487 -3.133 0.000) 10.945 8.926 ( -8.745 -12.498 0.000) 15.254 9.191 ( 25.225 -27.138 0.000) 37.051 9.469 ( 10.150 -20.965 0.000) 23.292 10.451 ( 17.885 12.920 0.000) 22.063 11.677 ( -0.191 0.703 0.000) 0.728 11.941 ( 12.724 2.660 0.000) 12.999 12.691 ( -9.219 -15.886 0.000) 18.367 12.752 ( -20.952 -3.694 0.000) 21.275 13.008 ( -12.631 -8.605 0.000) 15.284 14.551 ( 16.669 28.746 0.000) 33.229 14.830 ( 4.564 10.583 -0.000) 11.526 15.006 ( -12.596 -1.342 0.000) 12.667 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 19.967 2.727 0.000) 20.152 1.741 ( 12.219 1.617 0.000) 12.325 2.083 ( 4.023 15.345 0.000) 15.864 2.429 ( 6.590 9.014 0.000) 11.166 2.673 ( 5.834 1.539 0.000) 6.033 2.849 ( 3.374 -9.466 0.000) 10.049 3.079 ( -1.398 4.659 0.000) 4.864 3.248 ( 12.341 -2.687 0.000) 12.630 3.352 ( -2.052 8.270 0.000) 8.520 3.867 ( 9.718 14.332 0.000) 17.316 4.978 ( 22.868 0.464 0.000) 22.872 5.379 ( -4.621 -3.198 0.000) 5.620 8.585 ( -22.850 -0.991 0.000) 22.871 9.720 ( 27.939 -31.199 0.000) 41.880 9.802 ( 20.925 -38.482 0.000) 43.803 10.750 ( 12.808 2.336 0.000) 13.019 11.612 ( -3.243 -9.529 0.000) 10.066 12.140 ( 4.150 -1.516 0.000) 4.419 12.366 ( -17.484 1.026 0.000) 17.514 12.504 ( -8.752 -15.475 0.000) 17.779 12.749 ( -13.731 -7.100 0.000) 15.458 14.741 ( -1.157 23.374 0.000) 23.403 14.790 ( -4.208 7.474 0.000) 8.577 14.970 ( 8.419 14.192 -0.000) 16.502 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 6.638 3.752 0.000) 7.625 2.043 ( 12.838 5.047 0.000) 13.795 2.176 ( 7.845 12.005 0.000) 14.341 2.506 ( 2.150 7.860 0.000) 8.148 2.775 ( 4.541 1.899 0.000) 4.922 2.895 ( 1.383 -8.893 0.000) 9.000 3.027 ( -3.495 5.850 0.000) 6.814 3.331 ( -0.339 8.439 0.000) 8.445 3.378 ( 1.435 -2.442 0.000) 2.832 4.079 ( 10.455 13.109 0.000) 16.768 5.359 ( 1.847 -3.963 0.000) 4.372 5.360 ( 15.480 0.427 0.000) 15.486 8.126 ( -21.844 3.409 0.000) 22.108 10.221 ( 20.495 -41.410 0.000) 46.205 10.259 ( 26.175 -30.101 0.000) 39.890 10.954 ( 7.848 -13.631 0.000) 15.729 11.575 ( -0.575 -15.311 0.000) 15.321 12.041 ( -12.805 -18.857 0.000) 22.794 12.076 ( -12.059 0.761 0.000) 12.083 12.413 ( -1.146 -6.096 0.000) 6.202 12.486 ( -12.399 2.058 0.000) 12.569 14.607 ( -5.566 7.939 0.000) 9.696 14.794 ( -1.127 27.635 0.000) 27.658 15.123 ( 6.558 15.323 -0.000) 16.667 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 2.057 4.455 0.000) 4.907 2.141 ( 1.272 14.821 0.000) 14.875 2.389 ( 8.051 -0.602 0.000) 8.074 2.531 ( 0.585 7.938 0.000) 7.959 2.858 ( 4.241 4.500 0.000) 6.183 2.910 ( 0.303 -8.309 0.000) 8.314 2.948 ( -4.574 6.682 0.000) 8.097 3.330 ( 0.044 9.011 0.000) 9.011 3.358 ( -1.719 -2.145 0.000) 2.749 4.232 ( 4.271 11.584 0.000) 12.347 5.407 ( 1.868 -4.477 0.000) 4.851 5.568 ( 5.476 0.443 0.000) 5.494 7.807 ( -9.025 5.677 0.000) 10.662 10.547 ( 10.529 -33.025 0.000) 34.663 10.687 ( 14.548 -22.424 0.000) 26.730 11.045 ( 1.529 -37.995 0.000) 38.026 11.585 ( 1.506 -32.427 0.000) 32.462 11.763 ( -12.032 -17.800 0.000) 21.485 11.903 ( -4.924 -2.307 0.000) 5.438 12.300 ( -5.418 16.458 0.000) 17.327 12.401 ( -0.340 -4.732 0.000) 4.744 14.542 ( -1.373 8.659 0.000) 8.767 14.762 ( -1.350 30.382 0.000) 30.412 15.213 ( 2.367 15.648 -0.000) 15.826 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 12.769 12.769 0.000) 18.059 1.175 ( 10.645 10.645 0.000) 15.054 2.164 ( 11.947 11.947 0.000) 16.896 2.189 ( 18.599 18.599 0.000) 26.303 2.537 ( 5.797 5.797 0.000) 8.198 2.539 ( 9.149 9.149 0.000) 12.939 2.665 ( -2.220 -2.220 0.000) 3.139 3.098 ( 7.266 7.266 0.000) 10.276 3.623 ( -4.353 -4.353 0.000) 6.156 3.931 ( 14.525 14.525 0.000) 20.541 4.096 ( 11.565 11.565 0.000) 16.355 5.627 ( -8.481 -8.481 0.000) 11.994 8.551 ( -2.657 -2.657 0.000) 3.757 8.610 ( -9.216 -9.216 0.000) 13.034 9.373 ( -6.805 -6.805 0.000) 9.623 10.390 ( 13.934 13.934 0.000) 19.705 11.722 ( -10.932 -10.932 0.000) 15.460 11.802 ( 20.333 20.333 0.000) 28.755 12.612 ( -11.987 -11.987 0.000) 16.952 12.889 ( -14.272 -14.272 0.000) 20.184 13.084 ( -10.375 -10.375 0.000) 14.672 14.685 ( 26.585 26.585 0.000) 37.597 14.915 ( 6.313 6.313 0.000) 8.928 15.132 ( -6.383 -6.383 0.000) 9.027 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 16.496 10.109 0.000) 19.347 1.491 ( 17.975 7.009 0.000) 19.293 2.338 ( 6.491 18.872 0.000) 19.958 2.490 ( 11.337 13.881 0.000) 17.922 2.621 ( 4.966 5.336 0.000) 7.289 2.661 ( 1.776 -3.358 0.000) 3.799 2.841 ( 17.345 -3.371 0.000) 17.670 3.200 ( 3.067 6.561 0.000) 7.243 3.520 ( -4.622 1.292 0.000) 4.799 4.096 ( 6.939 23.249 0.000) 24.263 4.521 ( 25.465 3.065 0.000) 25.649 5.442 ( -9.565 -6.249 0.000) 11.426 8.534 ( 0.147 -23.261 0.000) 23.262 8.655 ( 12.402 -23.926 0.000) 26.949 9.194 ( -10.665 -9.695 0.000) 14.413 10.577 ( 5.544 0.347 0.000) 5.555 11.499 ( -11.039 -14.715 0.000) 18.396 12.088 ( 8.056 7.383 0.000) 10.927 12.381 ( -11.079 -15.096 0.000) 18.725 12.562 ( -18.461 -16.223 0.000) 24.576 12.892 ( -8.581 -1.973 0.000) 8.805 14.945 ( -4.394 -0.014 0.000) 4.394 15.087 ( 10.474 14.581 0.000) 17.953 15.151 ( 12.612 24.862 -0.000) 27.878 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 18.591 8.536 0.000) 20.457 1.820 ( 14.568 6.851 0.000) 16.098 2.444 ( 4.604 19.950 0.000) 20.475 2.630 ( 4.135 8.470 0.000) 9.426 2.725 ( 5.513 3.734 0.000) 6.659 2.728 ( 4.011 -0.791 0.000) 4.088 3.127 ( 8.815 -2.507 0.000) 9.164 3.242 ( 3.097 4.896 0.000) 5.793 3.459 ( -1.530 3.656 0.000) 3.963 4.255 ( 9.103 23.346 0.000) 25.058 5.001 ( 22.554 2.100 0.000) 22.652 5.287 ( -5.409 -6.130 0.000) 8.176 8.488 ( -9.223 -12.600 0.000) 15.615 9.002 ( 22.156 -38.304 0.000) 44.250 9.072 ( 2.999 -30.940 0.000) 31.085 10.621 ( -1.051 -12.869 0.000) 12.912 11.295 ( -10.090 -21.141 0.000) 23.425 12.034 ( -12.637 -10.079 0.000) 16.164 12.191 ( -18.581 -18.643 0.000) 26.321 12.269 ( -0.698 -8.714 -0.000) 8.742 12.756 ( -5.256 7.027 0.000) 8.776 14.838 ( -4.683 4.272 0.000) 6.339 15.296 ( 10.197 17.468 0.000) 20.226 15.333 ( 5.179 27.210 -0.000) 27.699 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 7.906 8.251 0.000) 11.427 2.146 ( 15.918 6.618 0.000) 17.238 2.516 ( 2.495 19.988 0.000) 20.143 2.697 ( 2.924 8.977 -0.000) 9.442 2.786 ( 1.846 -0.311 0.000) 1.872 2.839 ( 6.255 4.390 0.000) 7.641 3.162 ( -1.642 6.954 0.000) 7.145 3.325 ( 1.844 -1.967 0.000) 2.696 3.450 ( 0.282 4.241 0.000) 4.250 4.432 ( 8.222 21.516 0.000) 23.034 5.245 ( 0.712 -7.573 0.000) 7.607 5.379 ( 15.383 1.665 0.000) 15.472 8.197 ( -16.521 2.722 0.000) 16.743 9.317 ( 19.156 -48.563 0.000) 52.204 9.501 ( 28.154 -44.008 0.000) 52.243 10.516 ( -10.450 -27.100 0.000) 29.045 11.069 ( -14.498 -31.577 0.000) 34.746 11.755 ( -13.462 -12.398 0.000) 18.301 11.870 ( -13.105 -19.107 0.000) 23.169 12.244 ( -1.938 -11.938 0.000) 12.094 12.680 ( -2.636 13.538 0.000) 13.792 14.776 ( -1.767 9.914 0.000) 10.071 15.377 ( 0.214 27.988 0.000) 27.989 15.467 ( 6.935 18.002 -0.000) 19.292 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 2.311 8.820 0.000) 9.118 2.386 ( 7.683 4.176 0.000) 8.745 2.531 ( -0.882 19.867 0.000) 19.887 2.740 ( 1.217 12.224 0.000) 12.284 2.807 ( 0.440 -1.721 0.000) 1.776 2.977 ( 7.612 7.154 0.000) 10.446 3.104 ( -4.557 8.814 0.000) 9.922 3.309 ( -1.825 -2.200 0.000) 2.858 3.459 ( 0.336 4.395 0.000) 4.408 4.551 ( 3.324 19.915 0.000) 20.190 5.277 ( 1.492 -8.622 0.000) 8.750 5.586 ( 5.461 1.510 0.000) 5.665 7.948 ( -7.215 7.680 0.000) 10.538 9.750 ( 23.692 -48.211 0.000) 53.718 10.073 ( 28.477 -39.790 0.000) 48.930 10.204 ( -20.598 -42.400 0.000) 47.138 10.685 ( -23.709 -45.396 0.000) 51.214 11.572 ( -4.540 -11.201 0.000) 12.086 11.702 ( -4.043 -17.039 0.000) 17.512 12.210 ( -1.088 -14.260 0.000) 14.301 12.648 ( -0.794 16.720 0.000) 16.739 14.759 ( -0.259 12.783 0.000) 12.786 15.369 ( -0.499 28.776 0.000) 28.780 15.560 ( 2.407 17.925 -0.000) 18.085 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 14.941 14.941 0.000) 21.130 1.712 ( 14.629 14.629 0.000) 20.689 2.622 ( 0.718 0.718 0.000) 1.015 2.657 ( 10.581 10.581 0.000) 14.963 2.738 ( 9.360 9.360 0.000) 13.238 2.785 ( 3.807 3.807 0.000) 5.383 2.800 ( 9.282 9.282 0.000) 13.127 3.308 ( 4.172 4.172 0.000) 5.900 3.524 ( -0.236 -0.236 0.000) 0.334 4.539 ( 15.902 15.902 0.000) 22.488 4.653 ( 15.227 15.227 0.000) 21.534 5.297 ( -8.239 -8.239 0.000) 11.652 8.156 ( -13.445 -13.445 0.000) 19.014 8.329 ( -8.494 -8.494 0.000) 12.013 8.984 ( -12.847 -12.847 0.000) 18.169 10.508 ( -6.248 -6.248 0.000) 8.837 11.183 ( -16.831 -16.831 0.000) 23.803 12.091 ( -13.947 -13.947 0.000) 19.724 12.154 ( -1.754 -1.754 0.000) 2.480 12.173 ( -22.262 -22.262 0.000) 31.483 12.889 ( 0.826 0.826 0.000) 1.168 14.929 ( -0.268 -0.268 0.000) 0.379 15.372 ( 13.905 13.905 0.000) 19.665 15.561 ( 15.637 15.637 0.000) 22.114 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 16.660 13.138 0.000) 21.217 2.016 ( 14.942 12.895 -0.000) 19.736 2.662 ( 3.468 0.779 0.000) 3.554 2.791 ( 4.062 11.909 0.000) 12.583 2.811 ( 4.305 4.988 0.000) 6.589 2.880 ( 5.281 9.542 0.000) 10.906 3.097 ( 13.637 3.597 0.000) 14.104 3.362 ( 1.468 6.035 0.000) 6.211 3.519 ( -0.258 2.507 0.000) 2.520 4.727 ( 8.146 23.792 0.000) 25.148 5.070 ( 21.361 5.076 0.000) 21.956 5.144 ( -6.486 -8.237 0.000) 10.484 8.034 ( 0.893 -27.442 0.000) 27.457 8.333 ( 8.752 -27.670 0.000) 29.022 8.688 ( -16.311 -13.425 0.000) 21.126 10.345 ( -11.090 -13.358 0.000) 17.361 10.846 ( -17.860 -23.698 0.000) 29.675 11.730 ( -21.522 -27.220 0.000) 34.700 11.800 ( -15.677 -12.693 0.000) 20.171 12.061 ( -6.963 -14.052 0.000) 15.682 12.907 ( 0.847 7.080 0.000) 7.131 14.944 ( 1.672 6.314 0.000) 6.532 15.616 ( 10.772 14.653 0.000) 18.186 15.770 ( 6.283 17.101 0.000) 18.219 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 8.607 13.223 0.000) 15.778 2.319 ( 13.453 11.048 0.000) 17.408 2.748 ( 4.682 2.072 0.000) 5.120 2.853 ( 2.289 11.066 0.000) 11.300 2.934 ( 8.000 4.958 0.000) 9.412 2.959 ( 3.055 11.136 0.000) 11.548 3.280 ( 4.716 7.992 0.000) 9.280 3.370 ( -0.833 6.259 0.000) 6.314 3.516 ( 0.000 2.678 0.000) 2.678 4.876 ( 6.570 22.734 0.000) 23.664 5.067 ( -1.238 -10.340 0.000) 10.414 5.431 ( 14.827 3.766 0.000) 15.298 8.124 ( 2.665 -17.757 0.000) 17.956 8.449 ( -1.705 -31.879 0.000) 31.925 8.657 ( 23.632 -39.098 0.000) 45.685 10.023 ( -22.422 -20.451 0.000) 30.348 10.451 ( -23.365 -30.341 0.000) 38.295 11.391 ( -11.862 -29.170 0.000) 31.490 11.493 ( -14.378 -14.502 0.000) 20.422 11.927 ( -5.831 -20.513 0.000) 21.326 12.920 ( 0.437 10.222 0.000) 10.231 14.984 ( 2.172 10.921 0.000) 11.135 15.787 ( 6.587 14.131 0.000) 15.590 15.837 ( 1.304 18.579 0.000) 18.624 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 2.441 13.422 0.000) 13.643 2.507 ( 5.096 8.831 0.000) 10.195 2.818 ( 1.932 3.457 0.000) 3.960 2.876 ( 0.366 11.278 0.000) 11.284 3.002 ( 1.258 12.906 0.000) 12.967 3.116 ( 9.673 6.641 0.000) 11.734 3.286 ( -5.196 9.091 0.000) 10.471 3.336 ( -0.554 8.254 0.000) 8.272 3.518 ( 0.120 1.955 0.000) 1.959 4.969 ( 2.577 21.711 0.000) 21.863 5.073 ( 0.816 -12.085 0.000) 12.112 5.632 ( 5.291 3.188 0.000) 6.177 8.044 ( -4.608 -0.195 0.000) 4.612 8.708 ( 19.148 -54.629 0.000) 57.887 9.211 ( 30.405 -43.977 0.000) 53.464 9.524 ( -23.795 -25.168 0.000) 34.636 9.917 ( -29.608 -33.501 0.000) 44.710 11.257 ( -2.788 -27.959 0.000) 28.097 11.290 ( -5.464 -17.318 0.000) 18.160 11.848 ( -2.061 -22.589 0.000) 22.683 12.925 ( 0.121 11.458 0.000) 11.458 15.017 ( 0.957 13.035 0.000) 13.070 15.845 ( -0.025 19.506 0.000) 19.506 15.874 ( 2.188 13.569 -0.000) 13.744 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 15.080 15.080 0.000) 21.326 2.301 ( 15.003 15.003 0.000) 21.218 2.711 ( 4.173 4.173 0.000) 5.902 2.891 ( 3.836 3.836 0.000) 5.425 2.904 ( 3.325 3.325 0.000) 4.702 3.038 ( 6.672 6.672 0.000) 9.435 3.313 ( 13.993 13.993 0.000) 19.789 3.459 ( 3.601 3.601 0.000) 5.093 3.554 ( 0.973 0.973 -0.000) 1.376 4.978 ( -8.192 -8.192 0.000) 11.585 5.137 ( 14.094 14.094 0.000) 19.932 5.217 ( 12.867 12.867 0.000) 18.196 7.612 ( -13.453 -13.453 0.000) 19.025 7.980 ( -7.215 -7.215 0.000) 10.203 8.399 ( -16.413 -16.413 0.000) 23.212 10.113 ( -11.890 -11.890 0.000) 16.815 10.381 ( -23.703 -23.703 0.000) 33.520 11.169 ( -28.047 -28.047 0.000) 39.665 11.543 ( -14.287 -14.287 0.000) 20.206 11.724 ( -18.395 -18.395 0.000) 26.014 13.018 ( 4.202 4.202 0.000) 5.942 15.073 ( 6.549 6.549 0.000) 9.261 15.860 ( 10.125 10.125 -0.000) 14.319 16.012 ( 8.077 8.077 0.000) 11.423 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 9.077 16.210 0.000) 18.578 2.570 ( 11.688 13.957 0.000) 18.204 2.821 ( 6.456 4.996 0.000) 8.164 2.952 ( 1.926 2.773 0.000) 3.376 3.023 ( 9.516 4.108 0.000) 10.365 3.150 ( 4.962 8.215 0.000) 9.597 3.495 ( -0.126 5.882 0.000) 5.883 3.541 ( 8.152 15.519 0.000) 17.530 3.557 ( -0.536 1.413 -0.000) 1.511 4.849 ( -4.299 -11.516 0.000) 12.292 5.294 ( 5.555 19.271 0.000) 20.055 5.522 ( 13.647 5.240 0.000) 14.618 7.533 ( 4.958 -29.024 0.000) 29.445 8.061 ( 14.835 -19.878 0.000) 24.804 8.082 ( -14.519 -16.576 0.000) 22.035 9.767 ( -24.994 -6.295 0.000) 25.775 9.897 ( -26.392 -26.010 0.000) 37.055 10.747 ( -12.735 -35.573 0.000) 37.784 11.195 ( -19.152 -15.373 0.000) 24.558 11.451 ( -9.158 -27.307 0.000) 28.802 13.077 ( 1.959 5.911 0.000) 6.227 15.187 ( 4.783 9.397 0.000) 10.544 16.014 ( 5.689 9.047 -0.000) 10.687 16.111 ( 2.713 9.798 0.000) 10.167 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 2.445 16.437 0.000) 16.618 2.728 ( 4.144 13.148 0.000) 13.785 2.922 ( 2.922 6.682 0.000) 7.294 2.973 ( 0.380 2.313 0.000) 2.344 3.228 ( 2.458 9.750 0.000) 10.055 3.239 ( 10.714 5.782 -0.000) 12.174 3.440 ( -5.476 7.122 0.000) 8.984 3.543 ( -0.604 0.662 0.000) 0.896 3.630 ( 1.583 17.531 0.000) 17.602 4.810 ( -0.345 -14.451 0.000) 14.455 5.370 ( 2.071 18.559 0.000) 18.674 5.708 ( 4.891 4.310 0.000) 6.519 7.728 ( 10.388 -42.210 0.000) 43.470 7.876 ( -5.707 -16.987 0.000) 17.920 8.485 ( 23.746 -27.708 0.000) 36.491 9.260 ( -19.656 -2.766 0.000) 19.849 9.352 ( -26.097 -24.003 0.000) 35.457 10.626 ( -1.880 -35.488 0.000) 35.538 10.912 ( -7.929 -20.549 0.000) 22.026 11.334 ( -2.971 -29.327 0.000) 29.477 13.100 ( 0.545 6.602 0.000) 6.624 15.253 ( 1.736 10.627 0.000) 10.767 16.087 ( 1.805 8.302 -0.000) 8.496 16.139 ( 0.503 10.814 0.000) 10.826 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 10.991 10.991 0.000) 15.543 2.839 ( 11.611 11.611 0.000) 16.421 2.933 ( 6.512 6.512 0.000) 9.210 3.029 ( 3.588 3.588 -0.000) 5.074 3.127 ( 8.804 8.804 0.000) 12.451 3.285 ( 5.779 5.779 -0.000) 8.172 3.567 ( -0.435 -0.435 0.000) 0.616 3.575 ( 1.948 1.948 -0.000) 2.755 3.813 ( 10.985 10.985 0.000) 15.535 4.637 ( -9.306 -9.306 0.000) 13.160 5.601 ( 9.103 9.103 0.000) 12.873 5.631 ( 8.040 8.040 0.000) 11.370 7.148 ( -9.964 -9.964 0.000) 14.091 7.745 ( -16.111 -16.111 0.000) 22.784 7.915 ( 4.763 4.763 0.000) 6.736 9.421 ( -23.179 -23.179 0.000) 32.780 9.664 ( -10.249 -10.249 0.000) 14.495 10.097 ( -24.393 -24.393 0.000) 34.497 10.892 ( -21.503 -21.503 0.000) 30.409 10.929 ( -17.218 -17.218 0.000) 24.350 13.160 ( 2.783 2.783 0.000) 3.936 15.342 ( 6.204 6.204 0.000) 8.774 16.148 ( 4.725 4.725 -0.000) 6.682 16.242 ( 4.027 4.027 0.000) 5.695 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 2.511 13.815 0.000) 14.041 2.982 ( 4.833 11.201 0.000) 12.199 3.056 ( -0.328 6.481 0.000) 6.489 3.058 ( 4.071 6.569 -0.000) 7.728 3.356 ( 11.532 7.014 0.000) 13.497 3.379 ( 3.343 5.734 -0.000) 6.637 3.545 ( -1.340 -0.408 0.000) 1.400 3.555 ( -4.234 4.319 -0.000) 6.048 3.943 ( 2.427 13.531 0.000) 13.747 4.518 ( -2.554 -14.855 0.000) 15.073 5.676 ( 1.686 12.227 0.000) 12.343 5.789 ( 4.436 3.607 0.000) 5.717 7.091 ( 1.360 -21.985 0.000) 22.027 7.508 ( -6.931 -17.870 0.000) 19.167 8.169 ( 16.182 -4.675 0.000) 16.844 8.980 ( -19.445 -14.113 0.000) 24.027 9.305 ( -15.576 4.695 0.000) 16.268 9.921 ( -0.884 -34.215 0.000) 34.227 10.518 ( -10.877 -18.480 0.000) 21.443 10.737 ( -5.098 -29.805 0.000) 30.238 13.194 ( 0.782 3.136 0.000) 3.232 15.425 ( 2.155 6.804 0.000) 7.137 16.207 ( 1.429 4.126 -0.000) 4.367 16.288 ( 0.987 4.801 0.000) 4.901 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 4.779 4.779 0.000) 6.758 3.156 ( 4.156 4.156 0.000) 5.877 3.156 ( 3.857 3.857 -0.000) 5.455 3.162 ( 2.420 2.420 -0.000) 3.422 3.459 ( 2.463 2.463 0.000) 3.483 3.523 ( 8.126 8.126 -0.000) 11.492 3.529 ( -0.999 -0.999 0.000) 1.413 3.605 ( 0.562 0.562 0.000) 0.795 4.131 ( 4.528 4.528 0.000) 6.403 4.270 ( -8.130 -8.130 0.000) 11.497 5.838 ( 2.976 2.976 0.000) 4.209 5.841 ( 2.653 2.653 0.000) 3.752 6.841 ( -5.094 -5.094 0.000) 7.204 7.250 ( -7.231 -7.231 0.000) 10.226 8.225 ( 6.197 6.197 0.000) 8.763 8.778 ( -6.598 -6.598 0.000) 9.331 9.366 ( -4.211 -4.211 0.000) 5.956 9.414 ( -9.139 -9.139 0.000) 12.925 10.235 ( -9.723 -9.723 0.000) 13.750 10.276 ( -12.844 -12.844 0.000) 18.164 13.232 ( 0.888 0.888 0.000) 1.255 15.515 ( 2.330 2.330 0.000) 3.295 16.257 ( 1.204 1.204 -0.000) 1.702 16.344 ( 1.272 1.272 0.000) 1.799 =================== 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 1185.542 1185.542 255.644 0.000 0.000 0.000 3/24336 20.0 355.466 355.466 55.984 0.000 -0.000 0.000 3/24336 30.0 183.766 183.766 18.120 0.000 -0.000 0.000 3/24336 40.0 122.928 122.928 10.330 0.000 -0.000 0.000 3/24336 50.0 91.512 91.512 7.409 0.000 -0.000 0.000 3/24336 60.0 72.165 72.165 5.853 0.000 -0.000 0.000 3/24336 70.0 58.938 58.938 4.850 0.000 -0.000 0.000 3/24336 80.0 49.330 49.330 4.134 0.000 -0.000 0.000 3/24336 90.0 42.094 42.094 3.594 0.000 -0.000 0.000 3/24336 100.0 36.510 36.510 3.173 0.000 -0.000 0.000 3/24336 110.0 32.117 32.117 2.836 0.000 -0.000 0.000 3/24336 120.0 28.602 28.602 2.563 0.000 -0.000 0.000 3/24336 130.0 25.745 25.745 2.337 0.000 -0.000 0.000 3/24336 140.0 23.389 23.389 2.147 0.000 -0.000 0.000 3/24336 150.0 21.421 21.421 1.987 0.000 -0.000 0.000 3/24336 160.0 19.756 19.756 1.849 0.000 -0.000 0.000 3/24336 170.0 18.332 18.332 1.730 0.000 -0.000 0.000 3/24336 180.0 17.101 17.101 1.625 0.000 -0.000 0.000 3/24336 190.0 16.029 16.029 1.533 0.000 -0.000 0.000 3/24336 200.0 15.085 15.085 1.452 0.000 -0.000 0.000 3/24336 210.0 14.249 14.249 1.379 0.000 -0.000 0.000 3/24336 220.0 13.504 13.504 1.313 0.000 -0.000 0.000 3/24336 230.0 12.835 12.835 1.253 0.000 -0.000 0.000 3/24336 240.0 12.231 12.231 1.199 0.000 -0.000 0.000 3/24336 250.0 11.683 11.683 1.150 0.000 -0.000 0.000 3/24336 260.0 11.184 11.184 1.104 0.000 -0.000 0.000 3/24336 270.0 10.726 10.726 1.063 0.000 -0.000 0.000 3/24336 280.0 10.306 10.306 1.024 0.000 -0.000 0.000 3/24336 290.0 9.919 9.919 0.988 0.000 -0.000 0.000 3/24336 300.0 9.560 9.560 0.955 0.000 -0.000 0.000 3/24336 310.0 9.228 9.228 0.924 0.000 -0.000 0.000 3/24336 320.0 8.918 8.918 0.894 0.000 -0.000 0.000 3/24336 330.0 8.629 8.629 0.867 0.000 -0.000 0.000 3/24336 340.0 8.359 8.359 0.842 0.000 -0.000 0.000 3/24336 350.0 8.105 8.105 0.817 0.000 -0.000 0.000 3/24336 360.0 7.867 7.867 0.795 0.000 -0.000 0.000 3/24336 370.0 7.643 7.643 0.773 0.000 -0.000 0.000 3/24336 380.0 7.431 7.431 0.753 0.000 -0.000 0.000 3/24336 390.0 7.231 7.231 0.734 0.000 -0.000 0.000 3/24336 400.0 7.042 7.042 0.715 0.000 -0.000 0.000 3/24336 410.0 6.863 6.863 0.698 0.000 -0.000 0.000 3/24336 420.0 6.693 6.693 0.681 0.000 -0.000 0.000 3/24336 430.0 6.531 6.531 0.666 0.000 -0.000 0.000 3/24336 440.0 6.377 6.377 0.651 0.000 -0.000 0.000 3/24336 450.0 6.230 6.230 0.636 0.000 -0.000 0.000 3/24336 460.0 6.090 6.090 0.622 0.000 -0.000 0.000 3/24336 470.0 5.956 5.956 0.609 0.000 -0.000 0.000 3/24336 480.0 5.828 5.828 0.597 0.000 -0.000 0.000 3/24336 490.0 5.706 5.706 0.584 0.000 -0.000 0.000 3/24336 500.0 5.588 5.588 0.573 0.000 -0.000 0.000 3/24336 510.0 5.476 5.476 0.562 0.000 -0.000 0.000 3/24336 520.0 5.368 5.368 0.551 0.000 -0.000 0.000 3/24336 530.0 5.264 5.264 0.541 0.000 -0.000 0.000 3/24336 540.0 5.164 5.164 0.531 0.000 -0.000 0.000 3/24336 550.0 5.068 5.068 0.521 0.000 -0.000 0.000 3/24336 560.0 4.975 4.975 0.512 0.000 -0.000 0.000 3/24336 570.0 4.886 4.886 0.503 0.000 -0.000 0.000 3/24336 580.0 4.800 4.800 0.494 0.000 -0.000 0.000 3/24336 590.0 4.717 4.717 0.486 0.000 -0.000 0.000 3/24336 600.0 4.637 4.637 0.478 0.000 -0.000 0.000 3/24336 610.0 4.560 4.560 0.470 0.000 -0.000 0.000 3/24336 620.0 4.485 4.485 0.463 0.000 -0.000 0.000 3/24336 630.0 4.413 4.413 0.455 0.000 -0.000 0.000 3/24336 640.0 4.343 4.343 0.448 0.000 -0.000 0.000 3/24336 650.0 4.275 4.275 0.442 0.000 -0.000 0.000 3/24336 660.0 4.209 4.209 0.435 0.000 -0.000 0.000 3/24336 670.0 4.145 4.145 0.428 0.000 -0.000 0.000 3/24336 680.0 4.083 4.083 0.422 0.000 -0.000 0.000 3/24336 690.0 4.023 4.023 0.416 0.000 -0.000 0.000 3/24336 700.0 3.965 3.965 0.410 0.000 -0.000 0.000 3/24336 710.0 3.909 3.909 0.405 0.000 -0.000 0.000 3/24336 720.0 3.854 3.854 0.399 0.000 -0.000 0.000 3/24336 730.0 3.800 3.800 0.394 0.000 -0.000 0.000 3/24336 740.0 3.748 3.748 0.388 0.000 -0.000 0.000 3/24336 750.0 3.698 3.698 0.383 0.000 -0.000 0.000 3/24336 760.0 3.649 3.649 0.378 0.000 -0.000 0.000 3/24336 770.0 3.601 3.601 0.373 0.000 -0.000 0.000 3/24336 780.0 3.554 3.554 0.369 0.000 -0.000 0.000 3/24336 790.0 3.509 3.509 0.364 0.000 -0.000 0.000 3/24336 800.0 3.464 3.464 0.359 0.000 -0.000 0.000 3/24336 810.0 3.421 3.421 0.355 0.000 -0.000 0.000 3/24336 820.0 3.379 3.379 0.351 0.000 -0.000 0.000 3/24336 830.0 3.338 3.338 0.346 0.000 -0.000 0.000 3/24336 840.0 3.298 3.298 0.342 0.000 -0.000 0.000 3/24336 850.0 3.259 3.259 0.338 0.000 -0.000 0.000 3/24336 860.0 3.221 3.221 0.334 0.000 -0.000 0.000 3/24336 870.0 3.183 3.183 0.331 0.000 -0.000 0.000 3/24336 880.0 3.147 3.147 0.327 0.000 -0.000 0.000 3/24336 890.0 3.111 3.111 0.323 0.000 -0.000 0.000 3/24336 900.0 3.077 3.077 0.320 0.000 -0.000 0.000 3/24336 910.0 3.042 3.042 0.316 0.000 -0.000 0.000 3/24336 920.0 3.009 3.009 0.313 0.000 -0.000 0.000 3/24336 930.0 2.977 2.977 0.309 0.000 -0.000 0.000 3/24336 940.0 2.945 2.945 0.306 0.000 -0.000 0.000 3/24336 950.0 2.914 2.914 0.303 0.000 -0.000 0.000 3/24336 960.0 2.883 2.883 0.300 0.000 -0.000 0.000 3/24336 970.0 2.853 2.853 0.297 0.000 -0.000 0.000 3/24336 980.0 2.824 2.824 0.294 0.000 -0.000 0.000 3/24336 990.0 2.795 2.795 0.291 0.000 -0.000 0.000 3/24336 1000.0 2.767 2.767 0.288 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 10:54:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|