----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:17:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.425346990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.034496490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.227011900000001 Atomic positions (fractional): *1 S 0.34060137023415 0.75000000000000 0.45571218568756 32.065 2 S 0.65939862976585 0.25000000000000 0.54428781431244 32.065 3 S 0.15939862976585 0.25000000000000 0.95571218568756 32.065 4 S 0.84060137023415 0.75000000000000 0.04428781431244 32.065 *5 Sb 0.12098913144910 0.75000000000000 0.12468001309712 121.760 6 Sb 0.62098913144910 0.75000000000000 0.37531998690288 121.760 7 Sb 0.87901086855090 0.25000000000000 0.87531998690289 121.760 8 Sb 0.37901086855090 0.25000000000000 0.62468001309711 121.760 *9 I 0.51804220233396 0.75000000000000 0.82529374958564 126.904 10 I 0.48195779766604 0.25000000000000 0.17470625041436 126.904 11 I 0.01804220233396 0.75000000000000 0.67470625041436 126.904 12 I 0.98195779766604 0.25000000000000 0.32529374958564 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.425346990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.034496490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.227011900000001 Atomic positions (fractional): *1 S 0.34060137023415 0.75000000000000 0.45571218568756 32.065 > 1 2 S 0.65939862976585 0.25000000000000 0.54428781431244 32.065 > 2 3 S 0.15939862976585 0.25000000000000 0.95571218568756 32.065 > 3 4 S 0.84060137023415 0.75000000000000 0.04428781431244 32.065 > 4 *5 Sb 0.12098913144910 0.75000000000000 0.12468001309712 121.760 > 5 6 Sb 0.62098913144910 0.75000000000000 0.37531998690288 121.760 > 6 7 Sb 0.87901086855090 0.25000000000000 0.87531998690289 121.760 > 7 8 Sb 0.37901086855090 0.25000000000000 0.62468001309711 121.760 > 8 *9 I 0.51804220233396 0.75000000000000 0.82529374958564 126.904 > 9 10 I 0.48195779766604 0.25000000000000 0.17470625041436 126.904 > 10 11 I 0.01804220233396 0.75000000000000 0.67470625041436 126.904 > 11 12 I 0.98195779766604 0.25000000000000 0.32529374958564 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.850693979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.103489470000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.454023800000002 Atomic positions (fractional): *1 S 0.17030068511708 0.25000000000000 0.22785609284378 32.065 > 1 2 S 0.67030068511708 0.25000000000000 0.22785609284378 32.065 > 1 3 S 0.17030068511708 0.58333333333333 0.22785609284378 32.065 > 1 4 S 0.67030068511708 0.58333333333333 0.22785609284378 32.065 > 1 5 S 0.17030068511708 0.91666666666667 0.22785609284378 32.065 > 1 6 S 0.67030068511708 0.91666666666667 0.22785609284378 32.065 > 1 7 S 0.17030068511708 0.25000000000000 0.72785609284378 32.065 > 1 8 S 0.67030068511708 0.25000000000000 0.72785609284378 32.065 > 1 9 S 0.17030068511708 0.58333333333333 0.72785609284378 32.065 > 1 10 S 0.67030068511708 0.58333333333333 0.72785609284378 32.065 > 1 11 S 0.17030068511708 0.91666666666667 0.72785609284378 32.065 > 1 12 S 0.67030068511708 0.91666666666667 0.72785609284378 32.065 > 1 13 S 0.32969931488292 0.08333333333333 0.27214390715622 32.065 > 2 14 S 0.82969931488292 0.08333333333333 0.27214390715622 32.065 > 2 15 S 0.32969931488292 0.41666666666667 0.27214390715622 32.065 > 2 16 S 0.82969931488292 0.41666666666667 0.27214390715622 32.065 > 2 17 S 0.32969931488292 0.75000000000000 0.27214390715622 32.065 > 2 18 S 0.82969931488292 0.75000000000000 0.27214390715622 32.065 > 2 19 S 0.32969931488292 0.08333333333333 0.77214390715622 32.065 > 2 20 S 0.82969931488292 0.08333333333333 0.77214390715622 32.065 > 2 21 S 0.32969931488292 0.41666666666667 0.77214390715622 32.065 > 2 22 S 0.82969931488292 0.41666666666667 0.77214390715622 32.065 > 2 23 S 0.32969931488292 0.75000000000000 0.77214390715622 32.065 > 2 24 S 0.82969931488292 0.75000000000000 0.77214390715622 32.065 > 2 25 S 0.07969931488292 0.08333333333333 0.47785609284378 32.065 > 3 26 S 0.57969931488292 0.08333333333333 0.47785609284378 32.065 > 3 27 S 0.07969931488292 0.41666666666667 0.47785609284378 32.065 > 3 28 S 0.57969931488292 0.41666666666667 0.47785609284378 32.065 > 3 29 S 0.07969931488292 0.75000000000000 0.47785609284378 32.065 > 3 30 S 0.57969931488292 0.75000000000000 0.47785609284378 32.065 > 3 31 S 0.07969931488292 0.08333333333333 0.97785609284378 32.065 > 3 32 S 0.57969931488292 0.08333333333333 0.97785609284378 32.065 > 3 33 S 0.07969931488292 0.41666666666667 0.97785609284378 32.065 > 3 34 S 0.57969931488292 0.41666666666667 0.97785609284378 32.065 > 3 35 S 0.07969931488292 0.75000000000000 0.97785609284378 32.065 > 3 36 S 0.57969931488292 0.75000000000000 0.97785609284378 32.065 > 3 37 S 0.42030068511708 0.25000000000000 0.02214390715622 32.065 > 4 38 S 0.92030068511708 0.25000000000000 0.02214390715622 32.065 > 4 39 S 0.42030068511708 0.58333333333333 0.02214390715622 32.065 > 4 40 S 0.92030068511708 0.58333333333333 0.02214390715622 32.065 > 4 41 S 0.42030068511708 0.91666666666667 0.02214390715622 32.065 > 4 42 S 0.92030068511708 0.91666666666667 0.02214390715622 32.065 > 4 43 S 0.42030068511708 0.25000000000000 0.52214390715622 32.065 > 4 44 S 0.92030068511708 0.25000000000000 0.52214390715622 32.065 > 4 45 S 0.42030068511708 0.58333333333333 0.52214390715622 32.065 > 4 46 S 0.92030068511708 0.58333333333333 0.52214390715622 32.065 > 4 47 S 0.42030068511708 0.91666666666667 0.52214390715622 32.065 > 4 48 S 0.92030068511708 0.91666666666667 0.52214390715622 32.065 > 4 *49 Sb 0.06049456572455 0.25000000000000 0.06234000654856 121.760 > 5 50 Sb 0.56049456572455 0.25000000000000 0.06234000654856 121.760 > 5 51 Sb 0.06049456572455 0.58333333333333 0.06234000654856 121.760 > 5 52 Sb 0.56049456572455 0.58333333333333 0.06234000654856 121.760 > 5 53 Sb 0.06049456572455 0.91666666666667 0.06234000654856 121.760 > 5 54 Sb 0.56049456572455 0.91666666666667 0.06234000654856 121.760 > 5 55 Sb 0.06049456572455 0.25000000000000 0.56234000654856 121.760 > 5 56 Sb 0.56049456572455 0.25000000000000 0.56234000654856 121.760 > 5 57 Sb 0.06049456572455 0.58333333333333 0.56234000654856 121.760 > 5 58 Sb 0.56049456572455 0.58333333333333 0.56234000654856 121.760 > 5 59 Sb 0.06049456572455 0.91666666666667 0.56234000654856 121.760 > 5 60 Sb 0.56049456572455 0.91666666666667 0.56234000654856 121.760 > 5 61 Sb 0.31049456572455 0.25000000000000 0.18765999345144 121.760 > 6 62 Sb 0.81049456572455 0.25000000000000 0.18765999345144 121.760 > 6 63 Sb 0.31049456572455 0.58333333333333 0.18765999345144 121.760 > 6 64 Sb 0.81049456572455 0.58333333333333 0.18765999345144 121.760 > 6 65 Sb 0.31049456572455 0.91666666666667 0.18765999345144 121.760 > 6 66 Sb 0.81049456572455 0.91666666666667 0.18765999345144 121.760 > 6 67 Sb 0.31049456572455 0.25000000000000 0.68765999345144 121.760 > 6 68 Sb 0.81049456572455 0.25000000000000 0.68765999345144 121.760 > 6 69 Sb 0.31049456572455 0.58333333333333 0.68765999345144 121.760 > 6 70 Sb 0.81049456572455 0.58333333333333 0.68765999345144 121.760 > 6 71 Sb 0.31049456572455 0.91666666666667 0.68765999345144 121.760 > 6 72 Sb 0.81049456572455 0.91666666666667 0.68765999345144 121.760 > 6 73 Sb 0.43950543427545 0.08333333333333 0.43765999345144 121.760 > 7 74 Sb 0.93950543427545 0.08333333333333 0.43765999345144 121.760 > 7 75 Sb 0.43950543427545 0.41666666666667 0.43765999345144 121.760 > 7 76 Sb 0.93950543427545 0.41666666666667 0.43765999345144 121.760 > 7 77 Sb 0.43950543427545 0.75000000000000 0.43765999345144 121.760 > 7 78 Sb 0.93950543427545 0.75000000000000 0.43765999345144 121.760 > 7 79 Sb 0.43950543427545 0.08333333333333 0.93765999345144 121.760 > 7 80 Sb 0.93950543427545 0.08333333333333 0.93765999345144 121.760 > 7 81 Sb 0.43950543427545 0.41666666666667 0.93765999345144 121.760 > 7 82 Sb 0.93950543427545 0.41666666666667 0.93765999345144 121.760 > 7 83 Sb 0.43950543427545 0.75000000000000 0.93765999345144 121.760 > 7 84 Sb 0.93950543427545 0.75000000000000 0.93765999345144 121.760 > 7 85 Sb 0.18950543427545 0.08333333333333 0.31234000654856 121.760 > 8 86 Sb 0.68950543427545 0.08333333333333 0.31234000654856 121.760 > 8 87 Sb 0.18950543427545 0.41666666666667 0.31234000654856 121.760 > 8 88 Sb 0.68950543427545 0.41666666666667 0.31234000654856 121.760 > 8 89 Sb 0.18950543427545 0.75000000000000 0.31234000654856 121.760 > 8 90 Sb 0.68950543427545 0.75000000000000 0.31234000654856 121.760 > 8 91 Sb 0.18950543427545 0.08333333333333 0.81234000654856 121.760 > 8 92 Sb 0.68950543427545 0.08333333333333 0.81234000654856 121.760 > 8 93 Sb 0.18950543427545 0.41666666666667 0.81234000654856 121.760 > 8 94 Sb 0.68950543427545 0.41666666666667 0.81234000654856 121.760 > 8 95 Sb 0.18950543427545 0.75000000000000 0.81234000654856 121.760 > 8 96 Sb 0.68950543427545 0.75000000000000 0.81234000654856 121.760 > 8 *97 I 0.25902110116698 0.25000000000000 0.41264687479282 126.904 > 9 98 I 0.75902110116698 0.25000000000000 0.41264687479282 126.904 > 9 99 I 0.25902110116698 0.58333333333333 0.41264687479282 126.904 > 9 100 I 0.75902110116698 0.58333333333333 0.41264687479282 126.904 > 9 101 I 0.25902110116698 0.91666666666667 0.41264687479282 126.904 > 9 102 I 0.75902110116698 0.91666666666667 0.41264687479282 126.904 > 9 103 I 0.25902110116698 0.25000000000000 0.91264687479282 126.904 > 9 104 I 0.75902110116698 0.25000000000000 0.91264687479282 126.904 > 9 105 I 0.25902110116698 0.58333333333333 0.91264687479282 126.904 > 9 106 I 0.75902110116698 0.58333333333333 0.91264687479282 126.904 > 9 107 I 0.25902110116698 0.91666666666667 0.91264687479282 126.904 > 9 108 I 0.75902110116698 0.91666666666667 0.91264687479282 126.904 > 9 109 I 0.24097889883302 0.08333333333333 0.08735312520718 126.904 > 10 110 I 0.74097889883302 0.08333333333333 0.08735312520718 126.904 > 10 111 I 0.24097889883302 0.41666666666667 0.08735312520718 126.904 > 10 112 I 0.74097889883302 0.41666666666667 0.08735312520718 126.904 > 10 113 I 0.24097889883302 0.75000000000000 0.08735312520718 126.904 > 10 114 I 0.74097889883302 0.75000000000000 0.08735312520718 126.904 > 10 115 I 0.24097889883302 0.08333333333333 0.58735312520718 126.904 > 10 116 I 0.74097889883302 0.08333333333333 0.58735312520718 126.904 > 10 117 I 0.24097889883302 0.41666666666667 0.58735312520718 126.904 > 10 118 I 0.74097889883302 0.41666666666667 0.58735312520718 126.904 > 10 119 I 0.24097889883302 0.75000000000000 0.58735312520718 126.904 > 10 120 I 0.74097889883302 0.75000000000000 0.58735312520718 126.904 > 10 121 I 0.00902110116698 0.25000000000000 0.33735312520718 126.904 > 11 122 I 0.50902110116698 0.25000000000000 0.33735312520718 126.904 > 11 123 I 0.00902110116698 0.58333333333333 0.33735312520718 126.904 > 11 124 I 0.50902110116698 0.58333333333333 0.33735312520718 126.904 > 11 125 I 0.00902110116698 0.91666666666667 0.33735312520718 126.904 > 11 126 I 0.50902110116698 0.91666666666667 0.33735312520718 126.904 > 11 127 I 0.00902110116698 0.25000000000000 0.83735312520718 126.904 > 11 128 I 0.50902110116698 0.25000000000000 0.83735312520718 126.904 > 11 129 I 0.00902110116698 0.58333333333333 0.83735312520718 126.904 > 11 130 I 0.50902110116698 0.58333333333333 0.83735312520718 126.904 > 11 131 I 0.00902110116698 0.91666666666667 0.83735312520718 126.904 > 11 132 I 0.50902110116698 0.91666666666667 0.83735312520718 126.904 > 11 133 I 0.49097889883302 0.08333333333333 0.16264687479282 126.904 > 12 134 I 0.99097889883302 0.08333333333333 0.16264687479282 126.904 > 12 135 I 0.49097889883302 0.41666666666667 0.16264687479282 126.904 > 12 136 I 0.99097889883302 0.41666666666667 0.16264687479282 126.904 > 12 137 I 0.49097889883302 0.75000000000000 0.16264687479282 126.904 > 12 138 I 0.99097889883302 0.75000000000000 0.16264687479282 126.904 > 12 139 I 0.49097889883302 0.08333333333333 0.66264687479282 126.904 > 12 140 I 0.99097889883302 0.08333333333333 0.66264687479282 126.904 > 12 141 I 0.49097889883302 0.41666666666667 0.66264687479282 126.904 > 12 142 I 0.99097889883302 0.41666666666667 0.66264687479282 126.904 > 12 143 I 0.49097889883302 0.75000000000000 0.66264687479282 126.904 > 12 144 I 0.99097889883302 0.75000000000000 0.66264687479282 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3317609 0.0000000 0.0000000 0.0000000 14.8315390 0.0000000 0.0000000 0.0000000 11.0142382 -------------------------- Born effective charges -------------------------- 1 S -1.0090840 0.0000000 0.0214589 0.0000000 -3.8864310 0.0000000 1.1274946 0.0000000 -1.7626644 2 S -1.0090840 0.0000000 0.0214589 0.0000000 -3.8864310 0.0000000 1.1274946 0.0000000 -1.7626644 3 S -1.0090840 0.0000000 -0.0214589 0.0000000 -3.8864310 0.0000000 -1.1274946 0.0000000 -1.7626644 4 S -1.0090840 0.0000000 -0.0214589 0.0000000 -3.8864310 0.0000000 -1.1274946 0.0000000 -1.7626644 5 Sb 2.3482528 0.0000000 -0.2019888 0.0000000 7.0781746 0.0000000 1.2907554 0.0000000 3.8768177 6 Sb 2.3482528 0.0000000 0.2019888 0.0000000 7.0781746 0.0000000 -1.2907554 0.0000000 3.8768177 7 Sb 2.3482528 0.0000000 -0.2019888 0.0000000 7.0781746 0.0000000 1.2907554 0.0000000 3.8768177 8 Sb 2.3482528 0.0000000 0.2019888 0.0000000 7.0781746 0.0000000 -1.2907554 0.0000000 3.8768177 9 I -1.3391689 0.0000000 -0.8811778 0.0000000 -3.1917436 0.0000000 -1.1058235 0.0000000 -2.1141533 10 I -1.3391689 0.0000000 -0.8811778 0.0000000 -3.1917436 0.0000000 -1.1058235 0.0000000 -2.1141533 11 I -1.3391689 0.0000000 0.8811778 0.0000000 -3.1917436 0.0000000 1.1058235 0.0000000 -2.1141533 12 I -1.3391689 0.0000000 0.8811778 0.0000000 -3.1917436 0.0000000 1.1058235 0.0000000 -2.1141533 ---------------------------------------------------------------------------- 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: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 240 - Time: 1.546 Solver_block: 200 / 240 - Time: 1.545 Solver_block: 240 / 240 - Time: 0.714 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.936 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 05:17:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.425346990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.034496490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.227011900000001 Atomic positions (fractional): 1 S 0.34060137023415 0.75000000000000 0.45571218568756 32.065 2 S 0.65939862976585 0.25000000000000 0.54428781431244 32.065 3 S 0.15939862976585 0.25000000000000 0.95571218568756 32.065 4 S 0.84060137023415 0.75000000000000 0.04428781431244 32.065 5 Sb 0.12098913144910 0.75000000000000 0.12468001309712 121.760 6 Sb 0.62098913144910 0.75000000000000 0.37531998690288 121.760 7 Sb 0.87901086855090 0.25000000000000 0.87531998690289 121.760 8 Sb 0.37901086855090 0.25000000000000 0.62468001309711 121.760 9 I 0.51804220233396 0.75000000000000 0.82529374958564 126.904 10 I 0.48195779766604 0.25000000000000 0.17470625041436 126.904 11 I 0.01804220233396 0.75000000000000 0.67470625041436 126.904 12 I 0.98195779766604 0.25000000000000 0.32529374958564 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.850693979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.103489470000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.454023800000002 Atomic positions (fractional): 1 S 0.17030068511708 0.25000000000000 0.22785609284378 32.065 > 1 2 S 0.67030068511708 0.25000000000000 0.22785609284378 32.065 > 1 3 S 0.17030068511708 0.58333333333333 0.22785609284378 32.065 > 1 4 S 0.67030068511708 0.58333333333333 0.22785609284378 32.065 > 1 5 S 0.17030068511708 0.91666666666667 0.22785609284378 32.065 > 1 6 S 0.67030068511708 0.91666666666667 0.22785609284378 32.065 > 1 7 S 0.17030068511708 0.25000000000000 0.72785609284378 32.065 > 1 8 S 0.67030068511708 0.25000000000000 0.72785609284378 32.065 > 1 9 S 0.17030068511708 0.58333333333333 0.72785609284378 32.065 > 1 10 S 0.67030068511708 0.58333333333333 0.72785609284378 32.065 > 1 11 S 0.17030068511708 0.91666666666667 0.72785609284378 32.065 > 1 12 S 0.67030068511708 0.91666666666667 0.72785609284378 32.065 > 1 13 S 0.32969931488292 0.08333333333333 0.27214390715622 32.065 > 13 14 S 0.82969931488292 0.08333333333333 0.27214390715622 32.065 > 13 15 S 0.32969931488292 0.41666666666667 0.27214390715622 32.065 > 13 16 S 0.82969931488292 0.41666666666667 0.27214390715622 32.065 > 13 17 S 0.32969931488292 0.75000000000000 0.27214390715622 32.065 > 13 18 S 0.82969931488292 0.75000000000000 0.27214390715622 32.065 > 13 19 S 0.32969931488292 0.08333333333333 0.77214390715622 32.065 > 13 20 S 0.82969931488292 0.08333333333333 0.77214390715622 32.065 > 13 21 S 0.32969931488292 0.41666666666667 0.77214390715622 32.065 > 13 22 S 0.82969931488292 0.41666666666667 0.77214390715622 32.065 > 13 23 S 0.32969931488292 0.75000000000000 0.77214390715622 32.065 > 13 24 S 0.82969931488292 0.75000000000000 0.77214390715622 32.065 > 13 25 S 0.07969931488292 0.08333333333333 0.47785609284378 32.065 > 25 26 S 0.57969931488292 0.08333333333333 0.47785609284378 32.065 > 25 27 S 0.07969931488292 0.41666666666667 0.47785609284378 32.065 > 25 28 S 0.57969931488292 0.41666666666667 0.47785609284378 32.065 > 25 29 S 0.07969931488292 0.75000000000000 0.47785609284378 32.065 > 25 30 S 0.57969931488292 0.75000000000000 0.47785609284378 32.065 > 25 31 S 0.07969931488292 0.08333333333333 0.97785609284378 32.065 > 25 32 S 0.57969931488292 0.08333333333333 0.97785609284378 32.065 > 25 33 S 0.07969931488292 0.41666666666667 0.97785609284378 32.065 > 25 34 S 0.57969931488292 0.41666666666667 0.97785609284378 32.065 > 25 35 S 0.07969931488292 0.75000000000000 0.97785609284378 32.065 > 25 36 S 0.57969931488292 0.75000000000000 0.97785609284378 32.065 > 25 37 S 0.42030068511708 0.25000000000000 0.02214390715622 32.065 > 37 38 S 0.92030068511708 0.25000000000000 0.02214390715622 32.065 > 37 39 S 0.42030068511708 0.58333333333333 0.02214390715622 32.065 > 37 40 S 0.92030068511708 0.58333333333333 0.02214390715622 32.065 > 37 41 S 0.42030068511708 0.91666666666667 0.02214390715622 32.065 > 37 42 S 0.92030068511708 0.91666666666667 0.02214390715622 32.065 > 37 43 S 0.42030068511708 0.25000000000000 0.52214390715622 32.065 > 37 44 S 0.92030068511708 0.25000000000000 0.52214390715622 32.065 > 37 45 S 0.42030068511708 0.58333333333333 0.52214390715622 32.065 > 37 46 S 0.92030068511708 0.58333333333333 0.52214390715622 32.065 > 37 47 S 0.42030068511708 0.91666666666667 0.52214390715622 32.065 > 37 48 S 0.92030068511708 0.91666666666667 0.52214390715622 32.065 > 37 49 Sb 0.06049456572455 0.25000000000000 0.06234000654856 121.760 > 49 50 Sb 0.56049456572455 0.25000000000000 0.06234000654856 121.760 > 49 51 Sb 0.06049456572455 0.58333333333333 0.06234000654856 121.760 > 49 52 Sb 0.56049456572455 0.58333333333333 0.06234000654856 121.760 > 49 53 Sb 0.06049456572455 0.91666666666667 0.06234000654856 121.760 > 49 54 Sb 0.56049456572455 0.91666666666667 0.06234000654856 121.760 > 49 55 Sb 0.06049456572455 0.25000000000000 0.56234000654856 121.760 > 49 56 Sb 0.56049456572455 0.25000000000000 0.56234000654856 121.760 > 49 57 Sb 0.06049456572455 0.58333333333333 0.56234000654856 121.760 > 49 58 Sb 0.56049456572455 0.58333333333333 0.56234000654856 121.760 > 49 59 Sb 0.06049456572455 0.91666666666667 0.56234000654856 121.760 > 49 60 Sb 0.56049456572455 0.91666666666667 0.56234000654856 121.760 > 49 61 Sb 0.31049456572455 0.25000000000000 0.18765999345144 121.760 > 61 62 Sb 0.81049456572455 0.25000000000000 0.18765999345144 121.760 > 61 63 Sb 0.31049456572455 0.58333333333333 0.18765999345144 121.760 > 61 64 Sb 0.81049456572455 0.58333333333333 0.18765999345144 121.760 > 61 65 Sb 0.31049456572455 0.91666666666667 0.18765999345144 121.760 > 61 66 Sb 0.81049456572455 0.91666666666667 0.18765999345144 121.760 > 61 67 Sb 0.31049456572455 0.25000000000000 0.68765999345144 121.760 > 61 68 Sb 0.81049456572455 0.25000000000000 0.68765999345144 121.760 > 61 69 Sb 0.31049456572455 0.58333333333333 0.68765999345144 121.760 > 61 70 Sb 0.81049456572455 0.58333333333333 0.68765999345144 121.760 > 61 71 Sb 0.31049456572455 0.91666666666667 0.68765999345144 121.760 > 61 72 Sb 0.81049456572455 0.91666666666667 0.68765999345144 121.760 > 61 73 Sb 0.43950543427545 0.08333333333333 0.43765999345144 121.760 > 73 74 Sb 0.93950543427545 0.08333333333333 0.43765999345144 121.760 > 73 75 Sb 0.43950543427545 0.41666666666667 0.43765999345144 121.760 > 73 76 Sb 0.93950543427545 0.41666666666667 0.43765999345144 121.760 > 73 77 Sb 0.43950543427545 0.75000000000000 0.43765999345144 121.760 > 73 78 Sb 0.93950543427545 0.75000000000000 0.43765999345144 121.760 > 73 79 Sb 0.43950543427545 0.08333333333333 0.93765999345144 121.760 > 73 80 Sb 0.93950543427545 0.08333333333333 0.93765999345144 121.760 > 73 81 Sb 0.43950543427545 0.41666666666667 0.93765999345144 121.760 > 73 82 Sb 0.93950543427545 0.41666666666667 0.93765999345144 121.760 > 73 83 Sb 0.43950543427545 0.75000000000000 0.93765999345144 121.760 > 73 84 Sb 0.93950543427545 0.75000000000000 0.93765999345144 121.760 > 73 85 Sb 0.18950543427545 0.08333333333333 0.31234000654856 121.760 > 85 86 Sb 0.68950543427545 0.08333333333333 0.31234000654856 121.760 > 85 87 Sb 0.18950543427545 0.41666666666667 0.31234000654856 121.760 > 85 88 Sb 0.68950543427545 0.41666666666667 0.31234000654856 121.760 > 85 89 Sb 0.18950543427545 0.75000000000000 0.31234000654856 121.760 > 85 90 Sb 0.68950543427545 0.75000000000000 0.31234000654856 121.760 > 85 91 Sb 0.18950543427545 0.08333333333333 0.81234000654856 121.760 > 85 92 Sb 0.68950543427545 0.08333333333333 0.81234000654856 121.760 > 85 93 Sb 0.18950543427545 0.41666666666667 0.81234000654856 121.760 > 85 94 Sb 0.68950543427545 0.41666666666667 0.81234000654856 121.760 > 85 95 Sb 0.18950543427545 0.75000000000000 0.81234000654856 121.760 > 85 96 Sb 0.68950543427545 0.75000000000000 0.81234000654856 121.760 > 85 97 I 0.25902110116698 0.25000000000000 0.41264687479282 126.904 > 97 98 I 0.75902110116698 0.25000000000000 0.41264687479282 126.904 > 97 99 I 0.25902110116698 0.58333333333333 0.41264687479282 126.904 > 97 100 I 0.75902110116698 0.58333333333333 0.41264687479282 126.904 > 97 101 I 0.25902110116698 0.91666666666667 0.41264687479282 126.904 > 97 102 I 0.75902110116698 0.91666666666667 0.41264687479282 126.904 > 97 103 I 0.25902110116698 0.25000000000000 0.91264687479282 126.904 > 97 104 I 0.75902110116698 0.25000000000000 0.91264687479282 126.904 > 97 105 I 0.25902110116698 0.58333333333333 0.91264687479282 126.904 > 97 106 I 0.75902110116698 0.58333333333333 0.91264687479282 126.904 > 97 107 I 0.25902110116698 0.91666666666667 0.91264687479282 126.904 > 97 108 I 0.75902110116698 0.91666666666667 0.91264687479282 126.904 > 97 109 I 0.24097889883302 0.08333333333333 0.08735312520718 126.904 > 109 110 I 0.74097889883302 0.08333333333333 0.08735312520718 126.904 > 109 111 I 0.24097889883302 0.41666666666667 0.08735312520718 126.904 > 109 112 I 0.74097889883302 0.41666666666667 0.08735312520718 126.904 > 109 113 I 0.24097889883302 0.75000000000000 0.08735312520718 126.904 > 109 114 I 0.74097889883302 0.75000000000000 0.08735312520718 126.904 > 109 115 I 0.24097889883302 0.08333333333333 0.58735312520718 126.904 > 109 116 I 0.74097889883302 0.08333333333333 0.58735312520718 126.904 > 109 117 I 0.24097889883302 0.41666666666667 0.58735312520718 126.904 > 109 118 I 0.74097889883302 0.41666666666667 0.58735312520718 126.904 > 109 119 I 0.24097889883302 0.75000000000000 0.58735312520718 126.904 > 109 120 I 0.74097889883302 0.75000000000000 0.58735312520718 126.904 > 109 121 I 0.00902110116698 0.25000000000000 0.33735312520718 126.904 > 121 122 I 0.50902110116698 0.25000000000000 0.33735312520718 126.904 > 121 123 I 0.00902110116698 0.58333333333333 0.33735312520718 126.904 > 121 124 I 0.50902110116698 0.58333333333333 0.33735312520718 126.904 > 121 125 I 0.00902110116698 0.91666666666667 0.33735312520718 126.904 > 121 126 I 0.50902110116698 0.91666666666667 0.33735312520718 126.904 > 121 127 I 0.00902110116698 0.25000000000000 0.83735312520718 126.904 > 121 128 I 0.50902110116698 0.25000000000000 0.83735312520718 126.904 > 121 129 I 0.00902110116698 0.58333333333333 0.83735312520718 126.904 > 121 130 I 0.50902110116698 0.58333333333333 0.83735312520718 126.904 > 121 131 I 0.00902110116698 0.91666666666667 0.83735312520718 126.904 > 121 132 I 0.50902110116698 0.91666666666667 0.83735312520718 126.904 > 121 133 I 0.49097889883302 0.08333333333333 0.16264687479282 126.904 > 133 134 I 0.99097889883302 0.08333333333333 0.16264687479282 126.904 > 133 135 I 0.49097889883302 0.41666666666667 0.16264687479282 126.904 > 133 136 I 0.99097889883302 0.41666666666667 0.16264687479282 126.904 > 133 137 I 0.49097889883302 0.75000000000000 0.16264687479282 126.904 > 133 138 I 0.99097889883302 0.75000000000000 0.16264687479282 126.904 > 133 139 I 0.49097889883302 0.08333333333333 0.66264687479282 126.904 > 133 140 I 0.99097889883302 0.08333333333333 0.66264687479282 126.904 > 133 141 I 0.49097889883302 0.41666666666667 0.66264687479282 126.904 > 133 142 I 0.99097889883302 0.41666666666667 0.66264687479282 126.904 > 133 143 I 0.49097889883302 0.75000000000000 0.66264687479282 126.904 > 133 144 I 0.99097889883302 0.75000000000000 0.66264687479282 126.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3317609 0.0000000 0.0000000 0.0000000 14.8315390 0.0000000 0.0000000 0.0000000 11.0142382 -------------------------- Born effective charges -------------------------- 1 S -1.0090840 0.0000000 0.0214589 0.0000000 -3.8864310 0.0000000 1.1274946 0.0000000 -1.7626644 2 S -1.0090840 0.0000000 0.0214589 0.0000000 -3.8864310 0.0000000 1.1274946 0.0000000 -1.7626644 3 S -1.0090840 0.0000000 -0.0214589 0.0000000 -3.8864310 0.0000000 -1.1274946 0.0000000 -1.7626644 4 S -1.0090840 0.0000000 -0.0214589 0.0000000 -3.8864310 0.0000000 -1.1274946 0.0000000 -1.7626644 5 Sb 2.3482528 0.0000000 -0.2019888 0.0000000 7.0781746 0.0000000 1.2907554 0.0000000 3.8768177 6 Sb 2.3482528 0.0000000 0.2019888 0.0000000 7.0781746 0.0000000 -1.2907554 0.0000000 3.8768177 7 Sb 2.3482528 0.0000000 -0.2019888 0.0000000 7.0781746 0.0000000 1.2907554 0.0000000 3.8768177 8 Sb 2.3482528 0.0000000 0.2019888 0.0000000 7.0781746 0.0000000 -1.2907554 0.0000000 3.8768177 9 I -1.3391689 0.0000000 -0.8811778 0.0000000 -3.1917436 0.0000000 -1.1058235 0.0000000 -2.1141533 10 I -1.3391689 0.0000000 -0.8811778 0.0000000 -3.1917436 0.0000000 -1.1058235 0.0000000 -2.1141533 11 I -1.3391689 0.0000000 0.8811778 0.0000000 -3.1917436 0.0000000 1.1058235 0.0000000 -2.1141533 12 I -1.3391689 0.0000000 0.8811778 0.0000000 -3.1917436 0.0000000 1.1058235 0.0000000 -2.1141533 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 05:17:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.425346990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.034496490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.227011900000001 Atomic positions (fractional): 1 S 0.34060137023415 0.75000000000000 0.45571218568756 32.065 2 S 0.65939862976585 0.25000000000000 0.54428781431244 32.065 3 S 0.15939862976585 0.25000000000000 0.95571218568756 32.065 4 S 0.84060137023415 0.75000000000000 0.04428781431244 32.065 5 Sb 0.12098913144910 0.75000000000000 0.12468001309712 121.760 6 Sb 0.62098913144910 0.75000000000000 0.37531998690288 121.760 7 Sb 0.87901086855090 0.25000000000000 0.87531998690289 121.760 8 Sb 0.37901086855090 0.25000000000000 0.62468001309711 121.760 9 I 0.51804220233396 0.75000000000000 0.82529374958564 126.904 10 I 0.48195779766604 0.25000000000000 0.17470625041436 126.904 11 I 0.01804220233396 0.75000000000000 0.67470625041436 126.904 12 I 0.98195779766604 0.25000000000000 0.32529374958564 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.850693979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.103489470000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.454023800000002 Atomic positions (fractional): 1 S 0.17030068511708 0.25000000000000 0.22785609284378 32.065 > 1 2 S 0.67030068511708 0.25000000000000 0.22785609284378 32.065 > 1 3 S 0.17030068511708 0.58333333333333 0.22785609284378 32.065 > 1 4 S 0.67030068511708 0.58333333333333 0.22785609284378 32.065 > 1 5 S 0.17030068511708 0.91666666666667 0.22785609284378 32.065 > 1 6 S 0.67030068511708 0.91666666666667 0.22785609284378 32.065 > 1 7 S 0.17030068511708 0.25000000000000 0.72785609284378 32.065 > 1 8 S 0.67030068511708 0.25000000000000 0.72785609284378 32.065 > 1 9 S 0.17030068511708 0.58333333333333 0.72785609284378 32.065 > 1 10 S 0.67030068511708 0.58333333333333 0.72785609284378 32.065 > 1 11 S 0.17030068511708 0.91666666666667 0.72785609284378 32.065 > 1 12 S 0.67030068511708 0.91666666666667 0.72785609284378 32.065 > 1 13 S 0.32969931488292 0.08333333333333 0.27214390715622 32.065 > 13 14 S 0.82969931488292 0.08333333333333 0.27214390715622 32.065 > 13 15 S 0.32969931488292 0.41666666666667 0.27214390715622 32.065 > 13 16 S 0.82969931488292 0.41666666666667 0.27214390715622 32.065 > 13 17 S 0.32969931488292 0.75000000000000 0.27214390715622 32.065 > 13 18 S 0.82969931488292 0.75000000000000 0.27214390715622 32.065 > 13 19 S 0.32969931488292 0.08333333333333 0.77214390715622 32.065 > 13 20 S 0.82969931488292 0.08333333333333 0.77214390715622 32.065 > 13 21 S 0.32969931488292 0.41666666666667 0.77214390715622 32.065 > 13 22 S 0.82969931488292 0.41666666666667 0.77214390715622 32.065 > 13 23 S 0.32969931488292 0.75000000000000 0.77214390715622 32.065 > 13 24 S 0.82969931488292 0.75000000000000 0.77214390715622 32.065 > 13 25 S 0.07969931488292 0.08333333333333 0.47785609284378 32.065 > 25 26 S 0.57969931488292 0.08333333333333 0.47785609284378 32.065 > 25 27 S 0.07969931488292 0.41666666666667 0.47785609284378 32.065 > 25 28 S 0.57969931488292 0.41666666666667 0.47785609284378 32.065 > 25 29 S 0.07969931488292 0.75000000000000 0.47785609284378 32.065 > 25 30 S 0.57969931488292 0.75000000000000 0.47785609284378 32.065 > 25 31 S 0.07969931488292 0.08333333333333 0.97785609284378 32.065 > 25 32 S 0.57969931488292 0.08333333333333 0.97785609284378 32.065 > 25 33 S 0.07969931488292 0.41666666666667 0.97785609284378 32.065 > 25 34 S 0.57969931488292 0.41666666666667 0.97785609284378 32.065 > 25 35 S 0.07969931488292 0.75000000000000 0.97785609284378 32.065 > 25 36 S 0.57969931488292 0.75000000000000 0.97785609284378 32.065 > 25 37 S 0.42030068511708 0.25000000000000 0.02214390715622 32.065 > 37 38 S 0.92030068511708 0.25000000000000 0.02214390715622 32.065 > 37 39 S 0.42030068511708 0.58333333333333 0.02214390715622 32.065 > 37 40 S 0.92030068511708 0.58333333333333 0.02214390715622 32.065 > 37 41 S 0.42030068511708 0.91666666666667 0.02214390715622 32.065 > 37 42 S 0.92030068511708 0.91666666666667 0.02214390715622 32.065 > 37 43 S 0.42030068511708 0.25000000000000 0.52214390715622 32.065 > 37 44 S 0.92030068511708 0.25000000000000 0.52214390715622 32.065 > 37 45 S 0.42030068511708 0.58333333333333 0.52214390715622 32.065 > 37 46 S 0.92030068511708 0.58333333333333 0.52214390715622 32.065 > 37 47 S 0.42030068511708 0.91666666666667 0.52214390715622 32.065 > 37 48 S 0.92030068511708 0.91666666666667 0.52214390715622 32.065 > 37 49 Sb 0.06049456572455 0.25000000000000 0.06234000654856 121.760 > 49 50 Sb 0.56049456572455 0.25000000000000 0.06234000654856 121.760 > 49 51 Sb 0.06049456572455 0.58333333333333 0.06234000654856 121.760 > 49 52 Sb 0.56049456572455 0.58333333333333 0.06234000654856 121.760 > 49 53 Sb 0.06049456572455 0.91666666666667 0.06234000654856 121.760 > 49 54 Sb 0.56049456572455 0.91666666666667 0.06234000654856 121.760 > 49 55 Sb 0.06049456572455 0.25000000000000 0.56234000654856 121.760 > 49 56 Sb 0.56049456572455 0.25000000000000 0.56234000654856 121.760 > 49 57 Sb 0.06049456572455 0.58333333333333 0.56234000654856 121.760 > 49 58 Sb 0.56049456572455 0.58333333333333 0.56234000654856 121.760 > 49 59 Sb 0.06049456572455 0.91666666666667 0.56234000654856 121.760 > 49 60 Sb 0.56049456572455 0.91666666666667 0.56234000654856 121.760 > 49 61 Sb 0.31049456572455 0.25000000000000 0.18765999345144 121.760 > 61 62 Sb 0.81049456572455 0.25000000000000 0.18765999345144 121.760 > 61 63 Sb 0.31049456572455 0.58333333333333 0.18765999345144 121.760 > 61 64 Sb 0.81049456572455 0.58333333333333 0.18765999345144 121.760 > 61 65 Sb 0.31049456572455 0.91666666666667 0.18765999345144 121.760 > 61 66 Sb 0.81049456572455 0.91666666666667 0.18765999345144 121.760 > 61 67 Sb 0.31049456572455 0.25000000000000 0.68765999345144 121.760 > 61 68 Sb 0.81049456572455 0.25000000000000 0.68765999345144 121.760 > 61 69 Sb 0.31049456572455 0.58333333333333 0.68765999345144 121.760 > 61 70 Sb 0.81049456572455 0.58333333333333 0.68765999345144 121.760 > 61 71 Sb 0.31049456572455 0.91666666666667 0.68765999345144 121.760 > 61 72 Sb 0.81049456572455 0.91666666666667 0.68765999345144 121.760 > 61 73 Sb 0.43950543427545 0.08333333333333 0.43765999345144 121.760 > 73 74 Sb 0.93950543427545 0.08333333333333 0.43765999345144 121.760 > 73 75 Sb 0.43950543427545 0.41666666666667 0.43765999345144 121.760 > 73 76 Sb 0.93950543427545 0.41666666666667 0.43765999345144 121.760 > 73 77 Sb 0.43950543427545 0.75000000000000 0.43765999345144 121.760 > 73 78 Sb 0.93950543427545 0.75000000000000 0.43765999345144 121.760 > 73 79 Sb 0.43950543427545 0.08333333333333 0.93765999345144 121.760 > 73 80 Sb 0.93950543427545 0.08333333333333 0.93765999345144 121.760 > 73 81 Sb 0.43950543427545 0.41666666666667 0.93765999345144 121.760 > 73 82 Sb 0.93950543427545 0.41666666666667 0.93765999345144 121.760 > 73 83 Sb 0.43950543427545 0.75000000000000 0.93765999345144 121.760 > 73 84 Sb 0.93950543427545 0.75000000000000 0.93765999345144 121.760 > 73 85 Sb 0.18950543427545 0.08333333333333 0.31234000654856 121.760 > 85 86 Sb 0.68950543427545 0.08333333333333 0.31234000654856 121.760 > 85 87 Sb 0.18950543427545 0.41666666666667 0.31234000654856 121.760 > 85 88 Sb 0.68950543427545 0.41666666666667 0.31234000654856 121.760 > 85 89 Sb 0.18950543427545 0.75000000000000 0.31234000654856 121.760 > 85 90 Sb 0.68950543427545 0.75000000000000 0.31234000654856 121.760 > 85 91 Sb 0.18950543427545 0.08333333333333 0.81234000654856 121.760 > 85 92 Sb 0.68950543427545 0.08333333333333 0.81234000654856 121.760 > 85 93 Sb 0.18950543427545 0.41666666666667 0.81234000654856 121.760 > 85 94 Sb 0.68950543427545 0.41666666666667 0.81234000654856 121.760 > 85 95 Sb 0.18950543427545 0.75000000000000 0.81234000654856 121.760 > 85 96 Sb 0.68950543427545 0.75000000000000 0.81234000654856 121.760 > 85 97 I 0.25902110116698 0.25000000000000 0.41264687479282 126.904 > 97 98 I 0.75902110116698 0.25000000000000 0.41264687479282 126.904 > 97 99 I 0.25902110116698 0.58333333333333 0.41264687479282 126.904 > 97 100 I 0.75902110116698 0.58333333333333 0.41264687479282 126.904 > 97 101 I 0.25902110116698 0.91666666666667 0.41264687479282 126.904 > 97 102 I 0.75902110116698 0.91666666666667 0.41264687479282 126.904 > 97 103 I 0.25902110116698 0.25000000000000 0.91264687479282 126.904 > 97 104 I 0.75902110116698 0.25000000000000 0.91264687479282 126.904 > 97 105 I 0.25902110116698 0.58333333333333 0.91264687479282 126.904 > 97 106 I 0.75902110116698 0.58333333333333 0.91264687479282 126.904 > 97 107 I 0.25902110116698 0.91666666666667 0.91264687479282 126.904 > 97 108 I 0.75902110116698 0.91666666666667 0.91264687479282 126.904 > 97 109 I 0.24097889883302 0.08333333333333 0.08735312520718 126.904 > 109 110 I 0.74097889883302 0.08333333333333 0.08735312520718 126.904 > 109 111 I 0.24097889883302 0.41666666666667 0.08735312520718 126.904 > 109 112 I 0.74097889883302 0.41666666666667 0.08735312520718 126.904 > 109 113 I 0.24097889883302 0.75000000000000 0.08735312520718 126.904 > 109 114 I 0.74097889883302 0.75000000000000 0.08735312520718 126.904 > 109 115 I 0.24097889883302 0.08333333333333 0.58735312520718 126.904 > 109 116 I 0.74097889883302 0.08333333333333 0.58735312520718 126.904 > 109 117 I 0.24097889883302 0.41666666666667 0.58735312520718 126.904 > 109 118 I 0.74097889883302 0.41666666666667 0.58735312520718 126.904 > 109 119 I 0.24097889883302 0.75000000000000 0.58735312520718 126.904 > 109 120 I 0.74097889883302 0.75000000000000 0.58735312520718 126.904 > 109 121 I 0.00902110116698 0.25000000000000 0.33735312520718 126.904 > 121 122 I 0.50902110116698 0.25000000000000 0.33735312520718 126.904 > 121 123 I 0.00902110116698 0.58333333333333 0.33735312520718 126.904 > 121 124 I 0.50902110116698 0.58333333333333 0.33735312520718 126.904 > 121 125 I 0.00902110116698 0.91666666666667 0.33735312520718 126.904 > 121 126 I 0.50902110116698 0.91666666666667 0.33735312520718 126.904 > 121 127 I 0.00902110116698 0.25000000000000 0.83735312520718 126.904 > 121 128 I 0.50902110116698 0.25000000000000 0.83735312520718 126.904 > 121 129 I 0.00902110116698 0.58333333333333 0.83735312520718 126.904 > 121 130 I 0.50902110116698 0.58333333333333 0.83735312520718 126.904 > 121 131 I 0.00902110116698 0.91666666666667 0.83735312520718 126.904 > 121 132 I 0.50902110116698 0.91666666666667 0.83735312520718 126.904 > 121 133 I 0.49097889883302 0.08333333333333 0.16264687479282 126.904 > 133 134 I 0.99097889883302 0.08333333333333 0.16264687479282 126.904 > 133 135 I 0.49097889883302 0.41666666666667 0.16264687479282 126.904 > 133 136 I 0.99097889883302 0.41666666666667 0.16264687479282 126.904 > 133 137 I 0.49097889883302 0.75000000000000 0.16264687479282 126.904 > 133 138 I 0.99097889883302 0.75000000000000 0.16264687479282 126.904 > 133 139 I 0.49097889883302 0.08333333333333 0.66264687479282 126.904 > 133 140 I 0.99097889883302 0.08333333333333 0.66264687479282 126.904 > 133 141 I 0.49097889883302 0.41666666666667 0.66264687479282 126.904 > 133 142 I 0.99097889883302 0.41666666666667 0.66264687479282 126.904 > 133 143 I 0.49097889883302 0.75000000000000 0.66264687479282 126.904 > 133 144 I 0.99097889883302 0.75000000000000 0.66264687479282 126.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.3317609 0.0000000 0.0000000 0.0000000 14.8315390 0.0000000 0.0000000 0.0000000 11.0142382 -------------------------- Born effective charges -------------------------- 1 S -1.0090840 0.0000000 0.0214589 0.0000000 -3.8864310 0.0000000 1.1274946 0.0000000 -1.7626644 2 S -1.0090840 0.0000000 0.0214589 0.0000000 -3.8864310 0.0000000 1.1274946 0.0000000 -1.7626644 3 S -1.0090840 0.0000000 -0.0214589 0.0000000 -3.8864310 0.0000000 -1.1274946 0.0000000 -1.7626644 4 S -1.0090840 0.0000000 -0.0214589 0.0000000 -3.8864310 0.0000000 -1.1274946 0.0000000 -1.7626644 5 Sb 2.3482528 0.0000000 -0.2019888 0.0000000 7.0781746 0.0000000 1.2907554 0.0000000 3.8768177 6 Sb 2.3482528 0.0000000 0.2019888 0.0000000 7.0781746 0.0000000 -1.2907554 0.0000000 3.8768177 7 Sb 2.3482528 0.0000000 -0.2019888 0.0000000 7.0781746 0.0000000 1.2907554 0.0000000 3.8768177 8 Sb 2.3482528 0.0000000 0.2019888 0.0000000 7.0781746 0.0000000 -1.2907554 0.0000000 3.8768177 9 I -1.3391689 0.0000000 -0.8811778 0.0000000 -3.1917436 0.0000000 -1.1058235 0.0000000 -2.1141533 10 I -1.3391689 0.0000000 -0.8811778 0.0000000 -3.1917436 0.0000000 -1.1058235 0.0000000 -2.1141533 11 I -1.3391689 0.0000000 0.8811778 0.0000000 -3.1917436 0.0000000 1.1058235 0.0000000 -2.1141533 12 I -1.3391689 0.0000000 0.8811778 0.0000000 -3.1917436 0.0000000 1.1058235 0.0000000 -2.1141533 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 6 12 5 ] 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: 0.59, Number of G-points: 309, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 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 0.852 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 6.568 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 7.093 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.468 ( 0.000 0.000 0.000) 0.000 9.007 ( 0.000 0.000 0.000) 0.000 9.220 ( 0.000 0.000 0.000) 0.000 9.292 ( 0.000 0.000 0.000) 0.000 9.341 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.167 ( 9.026 0.000 0.000) 9.026 0.256 ( 12.458 0.000 0.000) 12.458 0.443 ( 21.150 0.000 0.000) 21.150 0.853 ( -3.248 0.000 0.000) 3.248 0.894 ( -2.898 0.000 0.000) 2.898 1.225 ( 2.585 0.000 0.000) 2.585 1.417 ( -5.229 0.000 0.000) 5.229 1.517 ( 0.587 0.000 0.000) 0.587 1.583 ( 1.329 0.000 0.000) 1.329 1.610 ( 3.895 0.000 0.000) 3.895 1.674 ( -1.224 0.000 0.000) 1.224 1.794 ( -1.603 0.000 0.000) 1.603 1.916 ( -1.499 0.000 0.000) 1.499 1.935 ( 3.735 0.000 0.000) 3.735 1.946 ( -1.849 0.000 0.000) 1.849 2.224 ( 1.471 0.000 0.000) 1.471 2.299 ( -2.847 0.000 0.000) 2.847 2.404 ( -1.233 0.000 0.000) 1.233 3.145 ( 0.575 0.000 0.000) 0.575 3.296 ( -2.493 0.000 0.000) 2.493 3.535 ( 1.388 0.000 0.000) 1.388 3.557 ( -0.245 0.000 0.000) 0.245 4.024 ( 1.940 0.000 0.000) 1.940 4.259 ( -2.222 0.000 0.000) 2.222 5.408 ( 1.427 0.000 0.000) 1.427 5.495 ( 0.107 0.000 0.000) 0.107 6.574 ( 0.606 0.000 0.000) 0.606 6.645 ( -0.476 0.000 0.000) 0.476 7.101 ( 0.795 0.000 0.000) 0.795 7.248 ( 1.203 0.000 0.000) 1.203 7.316 ( -1.739 0.000 0.000) 1.739 7.506 ( -1.954 0.000 0.000) 1.954 9.035 ( 2.596 0.000 0.000) 2.596 9.216 ( -0.450 0.000 0.000) 0.450 9.351 ( 1.025 0.000 0.000) 1.025 9.466 ( -0.486 0.000 0.000) 0.486 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 10.083 0.000 0.000) 10.083 0.485 ( 10.570 0.000 0.000) 10.570 0.698 ( -3.101 0.000 0.000) 3.101 0.809 ( -5.648 0.000 0.000) 5.648 0.881 ( 13.333 0.000 0.000) 13.333 1.300 ( -6.655 0.000 0.000) 6.655 1.303 ( 5.406 0.000 0.000) 5.406 1.544 ( 2.061 0.000 0.000) 2.061 1.562 ( -4.071 0.000 0.000) 4.071 1.640 ( -2.178 0.000 0.000) 2.178 1.701 ( 4.950 0.000 0.000) 4.950 1.777 ( 0.642 0.000 0.000) 0.642 1.871 ( -3.071 0.000 0.000) 3.071 1.893 ( -3.425 0.000 0.000) 3.425 2.028 ( 5.270 0.000 0.000) 5.270 2.226 ( -4.324 0.000 0.000) 4.324 2.265 ( 2.499 0.000 0.000) 2.499 2.369 ( -2.259 0.000 0.000) 2.259 3.164 ( 1.373 0.000 0.000) 1.373 3.245 ( -2.514 0.000 0.000) 2.514 3.552 ( -0.244 0.000 0.000) 0.244 3.552 ( 0.263 0.000 0.000) 0.263 4.075 ( 3.031 0.000 0.000) 3.031 4.203 ( -3.187 0.000 0.000) 3.187 5.444 ( 1.921 0.000 0.000) 1.921 5.494 ( -0.382 0.000 0.000) 0.382 6.591 ( 0.991 0.000 0.000) 0.991 6.631 ( -0.869 0.000 0.000) 0.869 7.127 ( 1.908 0.000 0.000) 1.908 7.239 ( -2.775 0.000 0.000) 2.775 7.316 ( 2.471 0.000 0.000) 2.471 7.452 ( -3.323 0.000 0.000) 3.323 9.098 ( 3.478 0.000 0.000) 3.478 9.199 ( -1.321 0.000 0.000) 1.321 9.380 ( 1.782 0.000 0.000) 1.782 9.449 ( -1.240 0.000 0.000) 1.240 ======================= Grid point 3 (4/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -9.243 0.000 0.000) 9.243 0.553 ( 9.243 0.000 0.000) 9.243 0.672 ( -8.206 0.000 0.000) 8.206 0.672 ( 8.206 0.000 0.000) 8.206 1.138 ( -10.418 0.000 0.000) 10.418 1.138 ( 10.418 0.000 0.000) 10.418 1.436 ( -7.540 0.000 0.000) 7.540 1.436 ( 7.540 0.000 0.000) 7.540 1.592 ( -2.572 0.000 0.000) 2.572 1.592 ( 2.572 0.000 0.000) 2.572 1.796 ( -4.441 0.000 0.000) 4.441 1.796 ( 4.441 0.000 0.000) 4.441 1.822 ( -3.398 0.000 0.000) 3.398 1.822 ( 3.398 0.000 0.000) 3.398 2.132 ( -5.120 0.000 0.000) 5.120 2.132 ( 5.120 0.000 0.000) 5.120 2.318 ( -2.769 0.000 0.000) 2.769 2.318 ( 2.769 0.000 0.000) 2.769 3.199 ( -2.113 0.000 0.000) 2.113 3.199 ( 2.113 0.000 0.000) 2.113 3.551 ( -0.149 0.000 0.000) 0.149 3.551 ( 0.149 0.000 0.000) 0.149 4.138 ( -3.289 0.000 0.000) 3.289 4.138 ( 3.289 0.000 0.000) 3.289 5.477 ( -1.334 0.000 0.000) 1.334 5.477 ( 1.334 0.000 0.000) 1.334 6.612 ( -1.069 0.000 0.000) 1.069 6.612 ( 1.069 0.000 0.000) 1.069 7.177 ( -3.026 0.000 0.000) 3.026 7.177 ( 3.026 0.000 0.000) 3.026 7.381 ( -3.677 0.000 0.000) 3.677 7.381 ( 3.677 0.000 0.000) 3.677 9.160 ( -2.621 0.000 0.000) 2.621 9.160 ( 2.621 0.000 0.000) 2.621 9.417 ( -1.875 0.000 0.000) 1.875 9.417 ( 1.875 0.000 0.000) 1.875 ======================= Grid point 7 (5/84) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 13.431 0.000) 13.431 0.544 ( 0.000 25.330 0.000) 25.330 0.619 ( 0.000 29.350 0.000) 29.350 0.913 ( 0.000 9.184 0.000) 9.184 1.121 ( 0.000 16.193 0.000) 16.193 1.251 ( 0.000 4.696 0.000) 4.696 1.433 ( 0.000 -0.269 0.000) 0.269 1.596 ( 0.000 4.599 0.000) 4.599 1.722 ( 0.000 11.881 0.000) 11.881 1.765 ( 0.000 -3.416 0.000) 3.416 1.857 ( 0.000 -3.506 0.000) 3.506 1.935 ( 0.000 15.285 0.000) 15.285 1.951 ( 0.000 -1.320 0.000) 1.320 2.104 ( 0.000 14.246 0.000) 14.246 2.179 ( 0.000 0.674 0.000) 0.674 2.401 ( 0.000 16.576 0.000) 16.576 2.482 ( 0.000 7.287 0.000) 7.287 2.968 ( 0.000 -11.058 0.000) 11.058 3.266 ( 0.000 -5.713 0.000) 5.713 3.351 ( 0.000 -4.136 0.000) 4.136 3.415 ( 0.000 7.691 0.000) 7.691 3.523 ( 0.000 0.532 0.000) 0.532 3.954 ( 0.000 -4.878 0.000) 4.878 4.108 ( 0.000 -14.285 0.000) 14.285 5.673 ( 0.000 14.552 0.000) 14.552 6.580 ( 0.000 0.904 0.000) 0.904 6.661 ( 0.000 0.749 0.000) 0.749 7.035 ( 0.000 -5.346 0.000) 5.346 7.174 ( 0.000 -5.608 0.000) 5.608 7.265 ( 0.000 -6.735 0.000) 6.735 7.317 ( 0.000 -1.935 0.000) 1.935 7.395 ( 0.000 -6.866 0.000) 6.866 9.026 ( 0.000 1.734 0.000) 1.734 9.222 ( 0.000 0.215 0.000) 0.215 9.251 ( 0.000 -3.583 0.000) 3.583 9.320 ( 0.000 -1.841 0.000) 1.841 ======================= Grid point 8 (6/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 10.843 7.169 0.000) 12.999 0.558 ( 1.568 23.816 0.000) 23.868 0.719 ( 5.788 21.071 0.000) 21.851 0.933 ( 2.996 13.485 0.000) 13.814 1.098 ( -2.376 16.358 0.000) 16.530 1.276 ( 2.618 4.811 0.000) 5.477 1.411 ( -2.418 1.312 0.000) 2.751 1.581 ( -1.171 3.916 0.000) 4.088 1.718 ( -0.481 10.528 0.000) 10.539 1.737 ( -2.624 -3.263 0.000) 4.187 1.837 ( -0.861 1.020 0.000) 1.335 1.938 ( -1.362 -0.442 0.000) 1.431 1.989 ( 3.824 10.256 0.000) 10.945 2.111 ( 0.898 15.000 0.000) 15.027 2.167 ( -1.368 1.767 0.000) 2.235 2.386 ( -1.170 17.022 0.000) 17.062 2.474 ( -0.794 7.813 0.000) 7.853 2.779 ( -16.109 4.264 0.000) 16.664 3.261 ( -0.357 -3.785 0.000) 3.802 3.313 ( -2.415 11.238 0.000) 11.494 3.438 ( 1.256 -5.879 0.000) 6.011 3.520 ( -0.437 -1.105 0.000) 1.188 3.961 ( 0.857 -5.499 0.000) 5.565 4.095 ( -1.162 -13.401 0.000) 13.452 5.678 ( 0.464 14.895 0.000) 14.903 6.481 ( -26.922 22.611 0.000) 35.157 6.658 ( -0.342 0.840 0.000) 0.907 6.666 ( -15.496 16.277 0.000) 22.474 7.064 ( -0.126 -2.941 0.000) 2.944 7.186 ( 0.951 -5.848 0.000) 5.925 7.249 ( -1.332 -6.339 0.000) 6.477 7.432 ( -1.391 -6.858 0.000) 6.998 9.051 ( 2.332 1.463 0.000) 2.753 9.212 ( -0.373 -0.327 0.000) 0.496 9.329 ( 0.840 -2.007 0.000) 2.175 9.348 ( 4.323 -6.960 0.000) 8.193 ======================= Grid point 9 (7/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 3.466 19.272 0.000) 19.581 0.616 ( 13.335 3.519 0.000) 13.792 0.760 ( -0.111 15.258 0.000) 15.259 1.026 ( -5.006 16.740 0.000) 17.472 1.046 ( 7.171 14.925 0.000) 16.558 1.329 ( -5.882 3.300 0.000) 6.745 1.357 ( 5.386 5.726 0.000) 7.860 1.553 ( -2.300 3.972 0.000) 4.590 1.681 ( -2.145 -1.938 0.000) 2.891 1.701 ( -1.255 7.004 0.000) 7.116 1.834 ( 0.577 3.229 0.000) 3.280 1.900 ( -2.288 1.971 0.000) 3.020 2.047 ( 1.743 9.323 0.000) 9.485 2.124 ( -2.777 7.013 0.000) 7.543 2.157 ( 4.030 15.042 0.000) 15.573 2.361 ( -2.108 16.735 0.000) 16.868 2.452 ( -1.379 9.205 0.000) 9.308 2.490 ( -10.010 15.118 0.000) 18.132 3.255 ( -0.176 0.353 0.000) 0.395 3.274 ( -1.430 10.205 0.000) 10.305 3.458 ( 0.820 -7.885 0.000) 7.928 3.503 ( -1.261 -4.098 0.000) 4.288 3.990 ( 1.919 -7.192 0.000) 7.443 4.066 ( -1.699 -11.307 0.000) 11.434 5.696 ( 1.565 16.690 0.000) 16.763 5.952 ( -16.782 33.855 0.000) 37.786 6.622 ( 0.428 2.365 0.000) 2.403 6.648 ( -0.599 1.118 0.000) 1.268 7.081 ( 1.512 -4.349 0.000) 4.605 7.175 ( -2.386 -5.984 0.000) 6.442 7.254 ( 2.309 -5.823 0.000) 6.264 7.383 ( -3.192 -6.504 0.000) 7.245 9.108 ( 3.177 0.898 0.000) 3.301 9.199 ( -1.071 -0.031 0.000) 1.071 9.351 ( 1.343 -2.569 0.000) 2.899 9.388 ( 0.333 -5.122 0.000) 5.133 ======================= Grid point 10 (8/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -3.222 12.593 0.000) 12.999 0.681 ( 3.222 12.593 0.000) 12.999 0.888 ( -9.286 15.235 0.000) 17.842 0.888 ( 9.286 15.235 0.000) 17.842 1.191 ( -7.501 6.580 0.000) 9.978 1.191 ( 7.501 6.581 0.000) 9.978 1.471 ( -5.555 5.486 0.000) 7.807 1.471 ( 5.555 5.486 0.000) 7.807 1.674 ( -1.058 2.363 0.000) 2.589 1.674 ( 1.058 2.363 0.000) 2.589 1.858 ( -1.750 3.687 0.000) 4.082 1.858 ( 1.750 3.687 0.000) 4.082 2.076 ( -1.776 10.594 0.000) 10.742 2.076 ( 1.776 10.594 0.000) 10.742 2.260 ( -6.158 15.066 0.000) 16.276 2.260 ( 6.158 15.066 0.000) 16.276 2.427 ( -0.703 11.318 0.000) 11.340 2.427 ( 0.703 11.318 0.000) 11.340 3.257 ( -0.374 5.149 0.000) 5.162 3.257 ( 0.374 5.149 0.000) 5.162 3.477 ( -1.191 -6.431 0.000) 6.540 3.477 ( 1.191 -6.431 0.000) 6.540 4.030 ( -1.992 -9.108 0.000) 9.324 4.030 ( 1.992 -9.108 0.000) 9.324 5.756 ( -5.191 22.214 0.000) 22.812 5.756 ( 5.191 22.214 0.000) 22.812 6.635 ( -0.704 1.574 0.000) 1.724 6.635 ( 0.704 1.574 0.000) 1.724 7.122 ( -2.600 -5.151 0.000) 5.770 7.122 ( 2.600 -5.151 0.000) 5.770 7.315 ( -3.497 -6.207 0.000) 7.125 7.315 ( 3.497 -6.207 0.000) 7.125 9.165 ( -2.369 0.394 0.000) 2.402 9.165 ( 2.369 0.394 0.000) 2.402 9.377 ( -1.135 -3.583 0.000) 3.758 9.377 ( 1.135 -3.583 0.000) 3.758 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.000 16.746 0.000) 16.746 1.017 ( 0.000 19.725 0.000) 19.725 1.179 ( 0.000 13.707 0.000) 13.707 1.196 ( 0.000 25.939 0.000) 25.939 1.372 ( 0.000 6.394 0.000) 6.394 1.459 ( 0.000 14.026 0.000) 14.026 1.496 ( 0.000 4.817 0.000) 4.817 1.682 ( 0.000 -3.116 0.000) 3.116 1.719 ( 0.000 3.559 0.000) 3.559 1.774 ( 0.000 -0.427 0.000) 0.427 1.849 ( 0.000 1.357 0.000) 1.357 1.910 ( 0.000 -2.506 0.000) 2.506 2.184 ( 0.000 8.329 0.000) 8.329 2.229 ( 0.000 3.897 0.000) 3.897 2.401 ( 0.000 12.545 0.000) 12.545 2.747 ( 0.000 -9.594 0.000) 9.594 2.753 ( 0.000 18.024 0.000) 18.024 2.859 ( 0.000 23.606 0.000) 23.606 3.101 ( 0.000 -9.909 0.000) 9.909 3.242 ( 0.000 -5.073 0.000) 5.073 3.486 ( 0.000 -7.378 0.000) 7.378 3.556 ( 0.000 5.674 0.000) 5.674 3.801 ( 0.000 -9.834 0.000) 9.834 3.822 ( 0.000 -9.302 0.000) 9.302 5.984 ( 0.000 13.745 0.000) 13.745 6.589 ( 0.000 -0.554 0.000) 0.554 6.656 ( 0.000 -1.890 0.000) 1.890 6.891 ( 0.000 -8.084 0.000) 8.084 7.019 ( 0.000 -8.846 0.000) 8.846 7.074 ( 0.000 -11.251 0.000) 11.251 7.201 ( 0.000 -11.277 0.000) 11.277 7.245 ( 0.000 -5.124 0.000) 5.124 9.072 ( 0.000 2.484 0.000) 2.484 9.166 ( 0.000 -4.073 0.000) 4.073 9.226 ( 0.000 0.005 0.000) 0.005 9.275 ( 0.000 -2.321 0.000) 2.321 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 3.336 15.307 0.000) 15.667 1.013 ( -0.365 19.160 0.000) 19.163 1.139 ( -1.038 17.283 0.000) 17.314 1.298 ( 4.860 18.435 0.000) 19.065 1.408 ( 4.631 8.441 0.000) 9.628 1.432 ( -2.220 13.619 0.000) 13.799 1.501 ( -0.606 6.618 0.000) 6.646 1.645 ( -2.902 -4.004 0.000) 4.945 1.718 ( -0.191 6.032 0.000) 6.035 1.781 ( 1.004 -1.861 0.000) 2.115 1.823 ( -2.315 1.028 0.000) 2.533 1.913 ( -0.044 -2.235 0.000) 2.236 2.196 ( 0.924 7.501 0.000) 7.558 2.228 ( -0.144 4.236 0.000) 4.239 2.408 ( 0.796 11.832 0.000) 11.859 2.700 ( -4.292 -6.454 0.000) 7.750 2.760 ( 0.529 18.561 0.000) 18.569 2.843 ( -1.519 23.150 0.000) 23.199 3.127 ( 2.528 -9.083 0.000) 9.428 3.259 ( 1.349 -6.055 0.000) 6.203 3.468 ( -1.590 -6.271 0.000) 6.469 3.538 ( -1.964 6.940 0.000) 7.212 3.795 ( -0.320 -10.542 0.000) 10.547 3.823 ( 0.071 -9.551 0.000) 9.552 5.998 ( 1.578 14.268 0.000) 14.355 6.588 ( -0.423 0.446 0.000) 0.615 6.654 ( -0.210 -1.827 0.000) 1.839 6.832 ( -9.291 -3.565 0.000) 9.951 7.020 ( -0.153 -9.869 0.000) 9.870 7.025 ( -9.397 -1.585 0.000) 9.529 7.073 ( 0.193 -9.995 0.000) 9.997 7.246 ( -1.454 -10.356 0.000) 10.457 9.088 ( 1.599 1.999 0.000) 2.560 9.186 ( 1.048 -3.174 0.000) 3.343 9.242 ( 1.702 -2.272 0.000) 2.838 9.279 ( 0.369 -2.568 0.000) 2.595 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 11.113 10.126 0.000) 15.034 1.002 ( -1.042 16.888 0.000) 16.920 1.136 ( 0.923 17.096 0.000) 17.121 1.353 ( 1.749 12.118 0.000) 12.244 1.358 ( -6.332 13.448 0.000) 14.864 1.447 ( -3.800 7.656 0.000) 8.547 1.538 ( 6.645 11.708 0.000) 13.462 1.621 ( 0.859 -2.906 0.000) 3.030 1.709 ( -0.692 9.291 0.000) 9.316 1.767 ( -3.189 1.295 0.000) 3.442 1.816 ( 2.306 -2.683 0.000) 3.537 1.901 ( -1.274 -2.259 0.000) 2.594 2.211 ( 0.473 6.276 0.000) 6.294 2.223 ( -0.300 4.979 0.000) 4.988 2.440 ( 2.555 9.776 0.000) 10.104 2.602 ( -5.135 -0.151 0.000) 5.137 2.768 ( 0.287 19.059 0.000) 19.061 2.807 ( -1.862 21.759 0.000) 21.838 3.192 ( 3.794 -7.185 0.000) 8.126 3.280 ( 0.453 -7.450 0.000) 7.464 3.434 ( -1.490 -2.688 0.000) 3.073 3.478 ( -3.690 7.758 0.000) 8.591 3.798 ( 0.633 -11.056 0.000) 11.074 3.822 ( -0.204 -10.128 0.000) 10.130 6.055 ( 4.535 15.805 0.000) 16.443 6.459 ( -15.131 14.710 0.000) 21.103 6.642 ( -1.827 -1.492 0.000) 2.359 6.648 ( -0.380 -1.733 0.000) 1.774 6.961 ( -0.113 -6.697 0.000) 6.698 7.004 ( -1.346 -10.167 0.000) 10.256 7.093 ( 1.903 -9.090 0.000) 9.287 7.200 ( -2.829 -10.575 0.000) 10.947 9.129 ( 2.282 0.884 0.000) 2.448 9.192 ( -0.416 -1.169 0.000) 1.241 9.276 ( 1.287 -4.641 0.000) 4.816 9.287 ( 0.367 -3.271 0.000) 3.291 ======================= Grid point 17 (12/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -6.525 11.247 0.000) 13.003 0.941 ( 6.525 11.247 0.000) 13.003 1.204 ( -6.751 14.467 0.000) 15.965 1.204 ( 6.751 14.467 0.000) 15.965 1.390 ( -2.174 10.459 0.000) 10.683 1.390 ( 2.174 10.459 0.000) 10.683 1.630 ( -1.911 5.973 0.000) 6.271 1.630 ( 1.911 5.973 0.000) 6.271 1.710 ( -1.830 4.926 0.000) 5.255 1.710 ( 1.830 4.926 0.000) 5.255 1.864 ( -2.324 -2.450 0.000) 3.377 1.864 ( 2.324 -2.450 0.000) 3.377 2.217 ( -0.262 5.602 0.000) 5.608 2.217 ( 0.262 5.602 0.000) 5.608 2.508 ( -4.202 5.847 0.000) 7.200 2.508 ( 4.202 5.847 0.000) 7.200 2.778 ( -0.901 19.914 0.000) 19.934 2.778 ( 0.901 19.914 0.000) 19.934 3.261 ( -2.603 -7.114 0.000) 7.575 3.261 ( 2.603 -7.114 0.000) 7.575 3.425 ( -0.992 3.584 0.000) 3.719 3.425 ( 0.992 3.584 0.000) 3.719 3.813 ( -0.712 -10.711 0.000) 10.735 3.813 ( 0.712 -10.711 0.000) 10.735 6.196 ( -10.129 17.549 0.000) 20.262 6.196 ( 10.129 17.549 0.000) 20.262 6.640 ( -0.398 -1.757 0.000) 1.802 6.640 ( 0.398 -1.757 0.000) 1.802 6.976 ( -1.281 -8.622 0.000) 8.717 6.976 ( 1.281 -8.622 0.000) 8.717 7.142 ( -2.866 -9.870 0.000) 10.277 7.142 ( 2.866 -9.870 0.000) 10.277 9.170 ( -1.704 -0.204 0.000) 1.717 9.170 ( 1.704 -0.204 0.000) 1.717 9.290 ( -0.163 -4.227 0.000) 4.230 9.290 ( 0.163 -4.227 0.000) 4.230 ======================= Grid point 21 (13/84) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.000 17.023 0.000) 17.023 1.325 ( 0.000 9.088 0.000) 9.088 1.403 ( 0.000 7.210 0.000) 7.210 1.485 ( 0.000 4.295 0.000) 4.295 1.539 ( 0.000 0.350 0.000) 0.350 1.607 ( 0.000 -4.294 0.000) 4.294 1.657 ( 0.000 16.437 0.000) 16.437 1.675 ( 0.000 4.030 0.000) 4.030 1.727 ( 0.000 6.891 0.000) 6.891 1.835 ( 0.000 -1.839 0.000) 1.839 1.870 ( 0.000 -0.049 0.000) 0.049 1.952 ( 0.000 10.050 0.000) 10.050 2.323 ( 0.000 5.893 0.000) 5.893 2.327 ( 0.000 5.157 0.000) 5.157 2.587 ( 0.000 5.363 0.000) 5.363 2.600 ( 0.000 -4.057 0.000) 4.057 2.876 ( 0.000 -10.982 0.000) 10.982 3.015 ( 0.000 -6.380 0.000) 6.380 3.141 ( 0.000 17.808 0.000) 17.808 3.183 ( 0.000 -18.426 0.000) 18.426 3.425 ( 0.000 20.065 0.000) 20.065 3.524 ( 0.000 -13.465 0.000) 13.465 3.683 ( 0.000 3.711 0.000) 3.711 3.771 ( 0.000 1.150 0.000) 1.150 6.204 ( 0.000 7.248 0.000) 7.248 6.540 ( 0.000 -4.341 0.000) 4.341 6.563 ( 0.000 -7.110 0.000) 7.110 6.716 ( 0.000 -8.526 0.000) 8.526 6.829 ( 0.000 -11.724 0.000) 11.724 6.840 ( 0.000 -7.846 0.000) 7.846 6.966 ( 0.000 -10.554 0.000) 10.554 7.107 ( 0.000 -8.059 0.000) 8.059 9.099 ( 0.000 -2.218 0.000) 2.218 9.121 ( 0.000 2.116 0.000) 2.116 9.219 ( 0.000 -0.718 0.000) 0.718 9.232 ( 0.000 -1.743 0.000) 1.743 ======================= Grid point 22 (14/84) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 1.103 16.955 0.000) 16.991 1.315 ( -1.121 9.171 0.000) 9.239 1.395 ( -0.499 7.415 0.000) 7.432 1.499 ( 1.200 4.782 0.000) 4.930 1.547 ( 0.595 -0.891 0.000) 1.071 1.614 ( 0.245 -1.991 0.000) 2.006 1.657 ( -2.539 5.379 0.000) 5.948 1.698 ( 3.048 11.816 0.000) 12.202 1.701 ( -1.017 4.867 0.000) 4.973 1.831 ( -0.030 0.123 0.000) 0.127 1.862 ( -0.812 0.053 0.000) 0.813 1.949 ( -0.270 9.856 0.000) 9.859 2.327 ( 0.308 5.803 0.000) 5.812 2.330 ( 0.238 5.149 0.000) 5.155 2.578 ( -0.709 4.803 0.000) 4.855 2.596 ( -0.430 -2.689 0.000) 2.723 2.904 ( 1.843 -11.169 0.000) 11.320 2.998 ( -1.602 -6.546 0.000) 6.739 3.107 ( -0.408 3.181 0.000) 3.207 3.258 ( 4.950 -1.843 0.000) 5.282 3.415 ( -1.046 18.024 0.000) 18.055 3.532 ( 0.322 -13.248 0.000) 13.252 3.660 ( -1.822 4.942 0.000) 5.267 3.758 ( -1.249 0.828 0.000) 1.499 6.224 ( 2.152 7.212 0.000) 7.526 6.544 ( 0.354 -4.829 0.000) 4.842 6.566 ( 0.207 -6.672 0.000) 6.675 6.699 ( -1.977 -7.307 0.000) 7.570 6.801 ( -1.387 -10.641 0.000) 10.731 6.871 ( 1.737 -8.872 0.000) 9.040 6.933 ( -3.934 -6.973 0.000) 8.007 7.041 ( -4.942 -8.948 0.000) 10.222 9.113 ( 1.126 -2.888 0.000) 3.100 9.125 ( 0.416 1.412 0.000) 1.472 9.221 ( 0.215 -0.804 0.000) 0.832 9.232 ( 0.017 -1.812 0.000) 1.812 ======================= Grid point 23 (15/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 6.508 14.085 0.000) 15.515 1.274 ( -3.434 9.102 0.000) 9.728 1.392 ( 0.310 6.962 0.000) 6.969 1.508 ( -5.300 0.590 0.000) 5.333 1.529 ( 1.834 5.749 0.000) 6.034 1.603 ( -0.949 4.697 0.000) 4.791 1.628 ( 1.212 5.252 0.000) 5.390 1.721 ( 2.486 -1.664 0.000) 2.992 1.722 ( -1.024 3.058 0.000) 3.225 1.829 ( -1.836 -3.794 0.000) 4.215 1.864 ( 2.583 9.452 0.000) 9.798 1.941 ( -0.693 9.351 0.000) 9.377 2.332 ( 0.184 5.718 0.000) 5.721 2.334 ( 0.167 5.320 0.000) 5.323 2.569 ( -0.080 3.464 0.000) 3.465 2.585 ( -0.606 -0.125 0.000) 0.619 2.917 ( -0.228 -9.308 0.000) 9.310 2.958 ( -2.231 -6.747 0.000) 7.106 3.160 ( 5.338 0.629 0.000) 5.375 3.355 ( 4.636 3.112 0.000) 5.584 3.376 ( -3.240 11.391 0.000) 11.843 3.508 ( -2.973 -5.873 0.000) 6.583 3.646 ( 0.908 2.538 0.000) 2.695 3.725 ( -2.049 0.075 0.000) 2.050 6.294 ( 5.041 6.657 0.000) 8.350 6.545 ( -1.001 -7.002 0.000) 7.074 6.569 ( 0.144 -5.432 0.000) 5.434 6.617 ( -6.141 1.270 0.000) 6.271 6.782 ( -0.447 -10.541 0.000) 10.550 6.830 ( -4.251 -5.359 0.000) 6.841 6.904 ( 1.575 -8.833 0.000) 8.972 6.973 ( -2.276 -10.908 0.000) 11.143 9.134 ( 0.804 -3.444 0.000) 3.537 9.135 ( 0.498 -0.405 0.000) 0.642 9.226 ( 0.247 -1.067 0.000) 1.095 9.232 ( -0.040 -1.823 0.000) 1.823 ======================= Grid point 24 (16/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -7.914 10.041 0.000) 12.785 1.160 ( 7.914 10.041 0.000) 12.785 1.418 ( -2.785 5.351 0.000) 6.032 1.418 ( 2.785 5.351 0.000) 6.032 1.569 ( -2.061 6.151 0.000) 6.487 1.569 ( 2.061 6.151 0.000) 6.487 1.678 ( -2.871 2.376 0.000) 3.727 1.678 ( 2.871 2.376 0.000) 3.727 1.779 ( -2.987 -3.110 0.000) 4.312 1.779 ( 2.987 -3.110 0.000) 4.312 1.915 ( -2.034 9.144 0.000) 9.367 1.915 ( 2.034 9.144 0.000) 9.367 2.335 ( -0.071 5.635 0.000) 5.636 2.335 ( 0.071 5.635 0.000) 5.636 2.574 ( -0.481 1.828 0.000) 1.891 2.574 ( 0.481 1.828 0.000) 1.891 2.922 ( -1.109 -7.385 0.000) 7.468 2.922 ( 1.109 -7.385 0.000) 7.468 3.281 ( -6.077 3.003 0.000) 6.778 3.281 ( 6.077 3.003 0.000) 6.778 3.438 ( -3.786 3.015 0.000) 4.840 3.438 ( 3.786 3.015 0.000) 4.840 3.681 ( -2.233 -0.202 0.000) 2.242 3.681 ( 2.233 -0.202 0.000) 2.242 6.426 ( -8.104 3.465 0.000) 8.813 6.426 ( 8.104 3.465 0.000) 8.813 6.571 ( -0.108 -3.105 0.000) 3.106 6.571 ( 0.108 -3.105 0.000) 3.106 6.785 ( -0.889 -9.273 0.000) 9.316 6.785 ( 0.889 -9.273 0.000) 9.316 6.935 ( -1.671 -9.628 0.000) 9.772 6.935 ( 1.671 -9.628 0.000) 9.772 9.141 ( -0.029 -2.451 0.000) 2.451 9.141 ( 0.029 -2.451 0.000) 2.451 9.230 ( -0.147 -1.505 0.000) 1.512 9.230 ( 0.147 -1.505 0.000) 1.512 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 0.000 15.025 0.000) 15.025 1.422 ( 0.000 3.028 0.000) 3.028 1.482 ( 0.000 1.282 0.000) 1.282 1.495 ( 0.000 -5.355 0.000) 5.355 1.531 ( 0.000 -3.341 0.000) 3.341 1.538 ( 0.000 1.198 0.000) 1.198 1.738 ( 0.000 1.061 0.000) 1.061 1.768 ( 0.000 -2.122 0.000) 2.122 1.802 ( 0.000 -0.511 0.000) 0.511 1.904 ( 0.000 9.741 0.000) 9.741 1.987 ( 0.000 7.353 0.000) 7.353 2.119 ( 0.000 5.818 0.000) 5.818 2.418 ( 0.000 3.053 0.000) 3.053 2.426 ( 0.000 3.578 0.000) 3.578 2.582 ( 0.000 1.131 0.000) 1.131 2.614 ( 0.000 -3.747 0.000) 3.747 2.683 ( 0.000 -6.839 0.000) 6.839 2.840 ( 0.000 -12.042 0.000) 12.042 2.881 ( 0.000 -5.288 0.000) 5.288 3.213 ( 0.000 -15.152 0.000) 15.152 3.456 ( 0.000 12.365 0.000) 12.365 3.783 ( 0.000 5.767 0.000) 5.767 3.787 ( 0.000 13.991 0.000) 13.991 3.794 ( 0.000 0.533 0.000) 0.533 6.286 ( 0.000 1.025 0.000) 1.025 6.394 ( 0.000 -8.136 0.000) 8.136 6.431 ( 0.000 -5.054 0.000) 5.054 6.553 ( 0.000 -7.019 0.000) 7.019 6.620 ( 0.000 -7.910 0.000) 7.910 6.697 ( 0.000 -6.181 0.000) 6.181 6.782 ( 0.000 -7.417 0.000) 7.417 6.923 ( 0.000 -9.411 0.000) 9.411 9.075 ( 0.000 -0.275 0.000) 0.275 9.155 ( 0.000 1.209 0.000) 1.209 9.195 ( 0.000 -1.596 0.000) 1.596 9.203 ( 0.000 -1.044 0.000) 1.044 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 0.080 14.409 0.000) 14.409 1.410 ( -0.923 1.891 0.000) 2.105 1.464 ( -1.364 0.455 0.000) 1.438 1.510 ( -1.436 -4.527 0.000) 4.749 1.527 ( 2.157 -3.416 0.000) 4.040 1.564 ( 2.086 1.854 0.000) 2.790 1.735 ( -0.307 1.401 0.000) 1.434 1.761 ( -0.771 -3.195 0.000) 3.287 1.798 ( -0.399 0.902 0.000) 0.986 1.875 ( -2.583 10.007 0.000) 10.335 1.999 ( 1.149 6.695 0.000) 6.793 2.112 ( -0.673 5.743 0.000) 5.783 2.416 ( -0.019 2.831 0.000) 2.831 2.430 ( 0.230 3.586 0.000) 3.593 2.592 ( 0.805 1.157 0.000) 1.410 2.601 ( -1.036 -3.505 0.000) 3.655 2.703 ( 1.560 -6.565 0.000) 6.748 2.859 ( -1.988 -5.390 0.000) 5.745 2.865 ( 2.862 -11.770 0.000) 12.113 3.208 ( -0.693 -15.130 0.000) 15.146 3.498 ( 3.901 11.954 0.000) 12.575 3.760 ( -1.582 8.271 0.000) 8.421 3.783 ( -1.071 0.929 0.000) 1.418 3.784 ( -0.892 11.263 0.000) 11.298 6.296 ( 0.981 -0.036 0.000) 0.981 6.410 ( 1.674 -7.152 0.000) 7.345 6.419 ( -1.080 -5.782 0.000) 5.882 6.560 ( 0.603 -6.018 0.000) 6.049 6.610 ( -0.697 -7.187 0.000) 7.221 6.712 ( 1.214 -6.737 0.000) 6.846 6.778 ( -0.372 -7.354 0.000) 7.363 6.866 ( -5.472 -8.328 0.000) 9.965 9.076 ( 0.153 -0.705 0.000) 0.722 9.145 ( -0.997 0.544 0.000) 1.135 9.197 ( 0.177 -1.609 0.000) 1.619 9.204 ( 0.069 -0.968 0.000) 0.970 ======================= Grid point 30 (19/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 1.946 11.266 0.000) 11.432 1.387 ( -1.646 2.545 0.000) 3.031 1.440 ( -0.863 -0.600 0.000) 1.051 1.466 ( -2.368 -4.348 0.000) 4.951 1.583 ( 2.966 -2.734 0.000) 4.033 1.607 ( 2.052 2.098 0.000) 2.935 1.724 ( -0.764 1.552 0.000) 1.730 1.737 ( -1.550 -3.979 0.000) 4.270 1.790 ( -0.284 3.586 0.000) 3.597 1.822 ( -2.307 9.438 0.000) 9.716 2.029 ( 1.718 5.566 0.000) 5.825 2.093 ( -1.237 5.357 0.000) 5.498 2.420 ( 0.364 2.653 0.000) 2.678 2.432 ( -0.018 3.365 0.000) 3.365 2.585 ( -0.309 -2.429 0.000) 2.449 2.601 ( -0.070 0.680 0.000) 0.683 2.731 ( 1.361 -5.815 0.000) 5.972 2.811 ( -2.604 -5.450 0.000) 6.040 2.957 ( 6.017 -11.964 0.000) 13.392 3.172 ( -3.198 -14.563 0.000) 14.910 3.591 ( 5.017 11.534 0.000) 12.578 3.732 ( -0.950 7.751 0.000) 7.809 3.751 ( -2.449 10.516 0.000) 10.797 3.756 ( -1.458 2.106 0.000) 2.562 6.323 ( 1.718 -2.829 0.000) 3.309 6.393 ( -1.547 -6.446 0.000) 6.629 6.462 ( 3.591 -4.561 0.000) 5.805 6.568 ( 0.047 -4.319 0.000) 4.320 6.600 ( -0.205 -6.504 0.000) 6.507 6.730 ( -7.369 -5.850 0.000) 9.409 6.737 ( 1.213 -7.261 0.000) 7.361 6.770 ( -0.577 -7.887 0.000) 7.908 9.082 ( 0.513 -1.352 0.000) 1.446 9.121 ( -1.293 -0.591 0.000) 1.422 9.201 ( 0.176 -1.627 0.000) 1.637 9.205 ( -0.033 -1.161 0.000) 1.162 ======================= Grid point 31 (20/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -3.144 5.957 0.000) 6.735 1.337 ( 3.144 5.957 0.000) 6.735 1.435 ( -0.549 -2.137 0.000) 2.207 1.435 ( 0.549 -2.137 0.000) 2.207 1.626 ( -0.771 -0.367 0.000) 0.854 1.626 ( 0.771 -0.367 0.000) 0.854 1.714 ( -0.210 -1.162 0.000) 1.180 1.714 ( 0.210 -1.162 0.000) 1.180 1.792 ( -0.710 6.744 0.000) 6.781 1.792 ( 0.710 6.744 0.000) 6.781 2.063 ( -1.709 5.079 0.000) 5.359 2.063 ( 1.709 5.079 0.000) 5.359 2.428 ( -0.372 2.890 0.000) 2.914 2.428 ( 0.372 2.890 0.000) 2.914 2.591 ( -0.717 -0.683 0.000) 0.990 2.591 ( 0.717 -0.683 0.000) 0.990 2.764 ( -2.049 -5.414 0.000) 5.789 2.764 ( 2.049 -5.414 0.000) 5.789 3.080 ( -5.877 -13.129 0.000) 14.384 3.080 ( 5.877 -13.129 0.000) 14.384 3.683 ( -4.059 11.864 0.000) 12.539 3.683 ( 4.059 11.864 0.000) 12.539 3.733 ( -0.684 3.898 0.000) 3.957 3.733 ( 0.684 3.898 0.000) 3.957 6.359 ( -1.819 -5.571 0.000) 5.861 6.359 ( 1.819 -5.571 0.000) 5.861 6.543 ( -3.534 -2.233 0.000) 4.181 6.543 ( 3.534 -2.233 0.000) 4.181 6.615 ( -2.753 -6.807 0.000) 7.343 6.615 ( 2.753 -6.807 0.000) 7.343 6.757 ( -0.800 -7.501 0.000) 7.544 6.757 ( 0.800 -7.501 0.000) 7.544 9.097 ( -1.014 -1.361 0.000) 1.697 9.097 ( 1.014 -1.361 0.000) 1.697 9.203 ( -0.108 -1.488 0.000) 1.492 9.203 ( 0.108 -1.488 0.000) 1.492 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.000 -5.880 0.000) 5.880 1.387 ( 0.000 -7.361 0.000) 7.361 1.458 ( 0.000 2.367 0.000) 2.367 1.520 ( 0.000 5.170 0.000) 5.170 1.533 ( 0.000 4.385 0.000) 4.385 1.556 ( 0.000 0.799 0.000) 0.799 1.666 ( 0.000 -6.967 0.000) 6.967 1.717 ( 0.000 -2.825 0.000) 2.825 1.869 ( 0.000 8.123 0.000) 8.123 2.093 ( 0.000 2.847 0.000) 2.847 2.099 ( 0.000 8.435 0.000) 8.435 2.206 ( 0.000 3.165 0.000) 3.165 2.445 ( 0.000 -0.050 0.000) 0.050 2.454 ( 0.000 -1.010 0.000) 1.010 2.470 ( 0.000 -6.531 0.000) 6.531 2.562 ( 0.000 -4.407 0.000) 4.407 2.609 ( 0.000 -0.532 0.000) 0.532 2.709 ( 0.000 -3.611 0.000) 3.611 2.818 ( 0.000 -0.777 0.000) 0.777 2.953 ( 0.000 -8.893 0.000) 8.893 3.650 ( 0.000 6.654 0.000) 6.654 3.788 ( 0.000 -1.148 0.000) 1.148 3.917 ( 0.000 6.697 0.000) 6.697 3.990 ( 0.000 5.575 0.000) 5.575 6.264 ( 0.000 -4.001 0.000) 4.001 6.266 ( 0.000 -2.150 0.000) 2.150 6.368 ( 0.000 -0.731 0.000) 0.731 6.438 ( 0.000 -3.877 0.000) 3.877 6.515 ( 0.000 -2.303 0.000) 2.303 6.584 ( 0.000 -4.679 0.000) 4.679 6.656 ( 0.000 -4.559 0.000) 4.559 6.737 ( 0.000 -8.074 0.000) 8.074 9.083 ( 0.000 1.029 0.000) 1.029 9.156 ( 0.000 -2.076 0.000) 2.076 9.172 ( 0.000 0.478 0.000) 0.478 9.187 ( 0.000 -0.547 0.000) 0.547 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.17 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -1.497 -6.316 0.000) 6.491 1.378 ( -0.490 -6.307 0.000) 6.326 1.418 ( -3.127 1.036 0.000) 3.294 1.515 ( -1.648 3.243 0.000) 3.638 1.539 ( 1.635 4.338 0.000) 4.636 1.590 ( 2.416 0.904 0.000) 2.580 1.654 ( -0.926 -5.605 0.000) 5.680 1.718 ( -0.017 -2.656 0.000) 2.656 1.888 ( 1.717 8.398 0.000) 8.571 2.075 ( -2.106 8.785 0.000) 9.034 2.098 ( 0.524 2.887 0.000) 2.934 2.201 ( -0.602 3.305 0.000) 3.359 2.443 ( -0.110 0.054 0.000) 0.123 2.461 ( 0.472 -0.946 0.000) 1.057 2.479 ( 0.721 -5.266 0.000) 5.315 2.567 ( 0.321 -4.572 0.000) 4.584 2.629 ( 1.937 -1.368 0.000) 2.371 2.716 ( 1.029 -4.129 0.000) 4.255 2.798 ( -1.857 -0.611 0.000) 1.955 2.946 ( -0.803 -9.219 0.000) 9.254 3.683 ( 3.152 6.105 0.000) 6.870 3.789 ( 0.190 -0.363 0.000) 0.410 3.899 ( -1.720 6.586 0.000) 6.806 3.976 ( -1.486 5.308 0.000) 5.512 6.255 ( 0.045 -2.271 0.000) 2.272 6.300 ( 2.525 -3.776 0.000) 4.542 6.350 ( -1.511 -0.575 0.000) 1.617 6.455 ( 1.289 -4.089 0.000) 4.287 6.515 ( -0.004 -2.149 0.000) 2.149 6.590 ( 0.584 -4.976 0.000) 5.010 6.648 ( -0.886 -4.809 0.000) 4.889 6.701 ( -3.357 -7.161 0.000) 7.909 9.080 ( -0.281 0.965 0.000) 1.005 9.154 ( -1.517 0.509 0.000) 1.600 9.156 ( 0.054 -2.202 0.000) 2.202 9.186 ( -0.283 -0.880 0.000) 0.924 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -1.303 -5.648 0.000) 5.796 1.358 ( -2.599 -0.956 0.000) 2.769 1.382 ( 1.055 -4.990 0.000) 5.100 1.471 ( -2.660 -0.177 0.000) 2.666 1.574 ( 1.785 2.684 0.000) 3.223 1.624 ( -0.097 -0.451 0.000) 0.461 1.649 ( 1.413 -1.897 0.000) 2.365 1.711 ( -0.805 -2.146 0.000) 2.292 1.928 ( 2.289 9.363 0.000) 9.639 2.027 ( -2.590 9.636 0.000) 9.978 2.115 ( 1.279 2.991 0.000) 3.253 2.180 ( -1.464 3.355 0.000) 3.660 2.444 ( 0.318 0.088 0.000) 0.330 2.464 ( -0.268 -0.132 0.000) 0.299 2.500 ( 1.523 -4.469 0.000) 4.721 2.564 ( -0.840 -4.673 0.000) 4.748 2.670 ( 1.890 -1.407 0.000) 2.356 2.754 ( -2.410 -0.450 0.000) 2.452 2.764 ( 3.827 -6.372 0.000) 7.433 2.915 ( -2.478 -9.469 0.000) 9.788 3.762 ( 4.374 5.025 0.000) 6.662 3.798 ( 0.941 1.776 0.000) 2.010 3.858 ( -2.252 5.867 0.000) 6.285 3.930 ( -3.081 4.817 0.000) 5.718 6.265 ( 0.895 -1.342 0.000) 1.613 6.318 ( -1.600 -0.372 0.000) 1.642 6.366 ( 4.048 -4.635 0.000) 6.154 6.476 ( 0.535 -4.707 0.000) 4.737 6.515 ( 0.055 -1.939 0.000) 1.940 6.596 ( -4.721 -4.897 0.000) 6.803 6.605 ( 0.877 -5.469 0.000) 5.539 6.644 ( -1.404 -5.295 0.000) 5.478 9.078 ( 0.188 0.806 0.000) 0.828 9.120 ( -1.759 0.571 0.000) 1.849 9.158 ( 0.175 -2.359 0.000) 2.365 9.176 ( -0.637 -1.604 0.000) 1.726 ======================= Grid point 38 (24/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.672 -3.395 0.000) 3.461 1.324 ( 0.672 -3.395 0.000) 3.461 1.418 ( -2.427 -3.236 0.000) 4.045 1.418 ( 2.427 -3.236 0.000) 4.045 1.605 ( -1.334 0.689 0.000) 1.501 1.605 ( 1.334 0.689 0.000) 1.501 1.686 ( -1.736 -1.381 0.000) 2.218 1.686 ( 1.736 -1.381 0.000) 2.218 1.976 ( -2.521 10.023 0.000) 10.336 1.976 ( 2.521 10.023 0.000) 10.336 2.147 ( -1.790 3.185 0.000) 3.654 2.147 ( 1.790 3.185 0.000) 3.654 2.454 ( -0.584 -0.021 0.000) 0.585 2.454 ( 0.584 -0.021 0.000) 0.585 2.535 ( -1.843 -4.415 0.000) 4.784 2.535 ( 1.843 -4.415 0.000) 4.784 2.708 ( -2.111 -0.745 0.000) 2.239 2.708 ( 2.111 -0.745 0.000) 2.239 2.848 ( -4.126 -8.548 0.000) 9.492 2.848 ( 4.126 -8.548 0.000) 9.492 3.817 ( -1.754 4.178 0.000) 4.531 3.817 ( 1.754 4.178 0.000) 4.531 3.857 ( -4.201 4.558 0.000) 6.199 3.857 ( 4.201 4.558 0.000) 6.199 6.288 ( -1.392 -0.625 0.000) 1.526 6.288 ( 1.392 -0.625 0.000) 1.526 6.451 ( -3.787 -5.998 0.000) 7.093 6.451 ( 3.787 -5.998 0.000) 7.093 6.523 ( -1.361 -1.839 0.000) 2.288 6.523 ( 1.361 -1.839 0.000) 2.288 6.623 ( -0.964 -5.576 0.000) 5.658 6.623 ( 0.964 -5.576 0.000) 5.658 9.090 ( -1.126 0.651 0.000) 1.301 9.090 ( 1.126 0.651 0.000) 1.301 9.165 ( -0.476 -2.187 0.000) 2.239 9.165 ( 0.476 -2.187 0.000) 2.239 ======================= Grid point 42 (25/84) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 0.000 -0.225 0.000) 0.225 1.299 ( 0.000 0.225 0.000) 0.225 1.526 ( 0.000 -5.406 0.000) 5.406 1.526 ( 0.000 5.406 0.000) 5.406 1.569 ( 0.000 -0.123 0.000) 0.123 1.569 ( 0.000 0.123 0.000) 0.123 1.633 ( 0.000 -5.125 0.000) 5.125 1.633 ( 0.000 5.125 0.000) 5.125 2.062 ( 0.000 -7.007 0.000) 7.007 2.062 ( 0.000 7.007 0.000) 7.007 2.226 ( 0.000 -2.875 0.000) 2.875 2.226 ( 0.000 2.875 0.000) 2.875 2.411 ( 0.000 -1.268 0.000) 1.268 2.411 ( 0.000 1.268 0.000) 1.268 2.458 ( 0.000 -2.891 0.000) 2.891 2.458 ( 0.000 2.891 0.000) 2.891 2.640 ( 0.000 -2.904 0.000) 2.904 2.640 ( 0.000 2.904 0.000) 2.904 2.841 ( 0.000 -2.870 0.000) 2.870 2.841 ( 0.000 2.870 0.000) 2.870 3.746 ( 0.000 -3.021 0.000) 3.021 3.746 ( 0.000 3.021 0.000) 3.021 4.021 ( 0.000 -2.356 0.000) 2.356 4.021 ( 0.000 2.356 0.000) 2.356 6.231 ( 0.000 -0.578 0.000) 0.578 6.231 ( 0.000 0.578 0.000) 0.578 6.385 ( 0.000 -1.714 0.000) 1.714 6.385 ( 0.000 1.714 0.000) 1.714 6.513 ( 0.000 -1.891 0.000) 1.891 6.513 ( 0.000 1.891 0.000) 1.891 6.623 ( 0.000 -2.102 0.000) 2.102 6.623 ( 0.000 2.102 0.000) 2.102 9.114 ( 0.000 -1.850 0.000) 1.850 9.114 ( 0.000 1.850 0.000) 1.850 9.179 ( 0.000 -0.291 0.000) 0.291 9.179 ( 0.000 0.291 0.000) 0.291 ======================= Grid point 44 (26/84) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -0.721 -0.785 0.000) 1.067 1.289 ( -0.721 0.785 0.000) 1.067 1.469 ( -4.041 -4.424 0.000) 5.992 1.469 ( -4.041 4.424 0.000) 5.992 1.604 ( 1.928 -0.563 0.000) 2.009 1.604 ( 1.928 0.563 0.000) 2.009 1.640 ( 0.593 -4.715 0.000) 4.752 1.640 ( 0.593 4.715 0.000) 4.752 2.074 ( 1.207 -6.432 0.000) 6.544 2.074 ( 1.207 6.432 0.000) 6.544 2.214 ( -1.099 -3.606 0.000) 3.770 2.214 ( -1.099 3.606 0.000) 3.770 2.426 ( 1.172 -1.302 0.000) 1.751 2.426 ( 1.172 1.302 0.000) 1.751 2.461 ( 0.172 -3.195 0.000) 3.199 2.461 ( 0.172 3.195 0.000) 3.199 2.647 ( 0.815 -2.589 0.000) 2.714 2.647 ( 0.815 2.589 0.000) 2.714 2.825 ( -1.479 -3.224 0.000) 3.547 2.825 ( -1.479 3.224 0.000) 3.547 3.765 ( 1.838 -2.203 0.000) 2.869 3.765 ( 1.838 2.203 0.000) 2.869 4.002 ( -1.852 -2.475 0.000) 3.092 4.002 ( -1.852 2.475 0.000) 3.092 6.245 ( 1.381 -1.359 0.000) 1.938 6.245 ( 1.381 1.359 0.000) 1.938 6.383 ( -0.258 -3.050 0.000) 3.061 6.383 ( -0.258 3.050 0.000) 3.061 6.515 ( 0.163 -2.014 0.000) 2.021 6.515 ( 0.163 2.014 0.000) 2.021 6.605 ( -1.676 -1.294 0.000) 2.117 6.605 ( -1.676 1.294 0.000) 2.117 9.112 ( -0.197 -1.992 0.000) 2.002 9.112 ( -0.197 1.992 0.000) 2.002 9.168 ( -1.046 -0.829 0.000) 1.335 9.168 ( -1.046 0.829 0.000) 1.335 ======================= Grid point 46 (27/84) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.610 -2.075 0.000) 2.163 1.285 ( 0.610 2.075 0.000) 2.163 1.387 ( -4.016 -4.248 0.000) 5.846 1.387 ( -4.016 4.248 0.000) 5.846 1.634 ( 1.117 -0.778 0.000) 1.361 1.634 ( 1.117 0.778 0.000) 1.361 1.650 ( 0.290 -3.679 0.000) 3.690 1.650 ( 0.290 3.679 0.000) 3.690 2.107 ( 2.014 -5.361 0.000) 5.727 2.107 ( 2.014 5.361 0.000) 5.727 2.187 ( -1.639 -4.384 0.000) 4.681 2.187 ( -1.639 4.384 0.000) 4.681 2.445 ( 0.689 -0.419 0.000) 0.806 2.445 ( 0.689 0.419 0.000) 0.806 2.461 ( -0.149 -3.008 0.000) 3.012 2.461 ( -0.149 3.008 0.000) 3.012 2.678 ( 2.258 -2.342 0.000) 3.253 2.678 ( 2.258 2.342 0.000) 3.253 2.785 ( -2.505 -3.579 0.000) 4.368 2.785 ( -2.505 3.579 0.000) 4.368 3.815 ( 3.119 -0.578 0.000) 3.173 3.815 ( 3.119 0.578 0.000) 3.173 3.951 ( -3.155 -2.406 0.000) 3.968 3.951 ( -3.155 2.406 0.000) 3.968 6.284 ( 2.433 -2.897 0.000) 3.783 6.284 ( 2.433 2.897 0.000) 3.783 6.371 ( -1.182 -4.773 0.000) 4.917 6.371 ( -1.182 4.773 0.000) 4.917 6.520 ( 0.398 -2.399 0.000) 2.432 6.520 ( 0.398 2.399 0.000) 2.432 6.565 ( -2.033 -1.704 0.000) 2.653 6.565 ( -2.033 1.704 0.000) 2.653 9.110 ( 0.126 -2.146 0.000) 2.149 9.110 ( 0.126 2.146 0.000) 2.149 9.143 ( -1.371 -1.505 0.000) 2.035 9.143 ( -1.371 1.505 0.000) 2.035 ======================= Grid point 48 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -2.719 -3.452 0.000) 4.394 1.318 ( 2.719 -3.452 0.000) 4.394 1.318 ( -2.719 3.452 0.000) 4.394 1.318 ( 2.719 3.452 0.000) 4.394 1.649 ( -0.401 -2.290 0.000) 2.325 1.649 ( 0.401 -2.290 0.000) 2.325 1.649 ( -0.401 2.290 0.000) 2.325 1.649 ( 0.401 2.290 0.000) 2.325 2.149 ( -2.122 -4.715 0.000) 5.170 2.149 ( 2.122 -4.715 0.000) 5.170 2.149 ( -2.122 4.715 0.000) 5.170 2.149 ( 2.122 4.715 0.000) 5.170 2.455 ( -0.413 -1.578 0.000) 1.631 2.455 ( 0.413 -1.578 0.000) 1.631 2.455 ( -0.413 1.578 0.000) 1.631 2.455 ( 0.413 1.578 0.000) 1.631 2.731 ( -2.885 -3.151 0.000) 4.272 2.731 ( 2.885 -3.151 0.000) 4.272 2.731 ( -2.885 3.151 0.000) 4.272 2.731 ( 2.885 3.151 0.000) 4.272 3.883 ( -3.589 -1.567 0.000) 3.917 3.883 ( -3.589 1.567 0.000) 3.917 3.883 ( 3.589 -1.567 0.000) 3.917 3.883 ( 3.589 1.567 0.000) 3.917 6.334 ( -2.415 -4.609 0.000) 5.204 6.334 ( 2.415 -4.609 0.000) 5.204 6.334 ( -2.415 4.609 0.000) 5.204 6.334 ( 2.415 4.609 0.000) 5.204 6.534 ( -1.081 -2.713 0.000) 2.921 6.534 ( 1.081 -2.713 0.000) 2.921 6.534 ( -1.081 2.713 0.000) 2.921 6.534 ( 1.081 2.713 0.000) 2.921 9.119 ( -0.871 -1.991 0.000) 2.173 9.119 ( 0.871 -1.991 0.000) 2.173 9.119 ( -0.871 1.991 0.000) 2.173 9.119 ( 0.871 1.991 0.000) 2.173 ======================= Grid point 91 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 0.000 0.000 11.146) 11.146 0.365 ( 0.000 0.000 16.604) 16.604 0.394 ( 0.000 0.000 18.011) 18.011 0.890 ( 0.000 0.000 -3.257) 3.257 0.915 ( 0.000 0.000 5.208) 5.208 1.083 ( 0.000 0.000 -9.677) 9.677 1.535 ( 0.000 0.000 1.758) 1.758 1.587 ( 0.000 0.000 3.847) 3.847 1.629 ( 0.000 0.000 5.271) 5.271 1.678 ( 0.000 0.000 0.154) 0.154 1.747 ( 0.000 0.000 5.165) 5.165 1.852 ( 0.000 0.000 -3.715) 3.715 1.885 ( 0.000 0.000 -2.143) 2.143 1.944 ( 0.000 0.000 -1.225) 1.225 1.959 ( 0.000 0.000 2.057) 2.057 2.186 ( 0.000 0.000 -2.345) 2.345 2.202 ( 0.000 0.000 -0.349) 0.349 2.392 ( 0.000 0.000 -2.479) 2.479 3.131 ( 0.000 0.000 -0.606) 0.606 3.299 ( 0.000 0.000 -6.599) 6.599 3.601 ( 0.000 0.000 5.592) 5.592 3.801 ( 0.000 0.000 -1.431) 1.431 4.041 ( 0.000 0.000 3.391) 3.391 4.259 ( 0.000 0.000 -2.281) 2.281 5.408 ( 0.000 0.000 1.406) 1.406 5.489 ( 0.000 0.000 -0.517) 0.517 6.577 ( 0.000 0.000 0.816) 0.816 6.642 ( 0.000 0.000 -0.737) 0.737 7.098 ( 0.000 0.000 0.652) 0.652 7.283 ( 0.000 0.000 -4.275) 4.275 7.511 ( 0.000 0.000 3.174) 3.174 7.548 ( 0.000 0.000 1.517) 1.517 9.223 ( 0.000 0.000 0.442) 0.442 9.295 ( 0.000 0.000 0.263) 0.263 9.323 ( 0.000 0.000 -1.594) 1.594 9.329 ( 0.000 0.000 -0.146) 0.146 ======================= Grid point 92 (30/84) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 6.952 0.000 9.231) 11.556 0.426 ( 5.550 0.000 12.392) 13.578 0.581 ( 12.453 0.000 9.211) 15.490 0.867 ( -2.326 0.000 -2.719) 3.578 0.896 ( -1.197 0.000 5.765) 5.888 1.120 ( 3.745 0.000 -7.434) 8.324 1.519 ( -6.104 0.000 5.550) 8.250 1.536 ( 0.334 0.000 1.676) 1.709 1.651 ( 0.396 0.000 0.186) 0.438 1.682 ( 1.911 0.000 4.694) 5.068 1.716 ( -3.490 0.000 7.715) 8.468 1.798 ( -3.498 0.000 -1.016) 3.643 1.866 ( 0.239 0.000 -4.614) 4.620 1.940 ( 0.428 0.000 -1.602) 1.659 1.948 ( -1.227 0.000 2.459) 2.748 2.211 ( -0.221 0.000 -5.579) 5.583 2.215 ( 1.324 0.000 -0.611) 1.458 2.381 ( -1.134 0.000 -2.377) 2.634 3.117 ( 0.099 0.000 0.003) 0.099 3.360 ( 4.204 0.000 -7.893) 8.943 3.547 ( -6.035 0.000 9.696) 11.420 3.703 ( -5.694 0.000 4.383) 7.186 4.040 ( 1.232 0.000 2.375) 2.675 4.239 ( -1.831 0.000 -1.919) 2.653 5.422 ( 1.280 0.000 1.262) 1.797 5.492 ( 0.226 0.000 -0.400) 0.459 6.582 ( 0.542 0.000 0.751) 0.926 6.639 ( -0.322 0.000 -0.585) 0.668 7.102 ( 0.635 0.000 0.621) 0.888 7.269 ( -1.487 0.000 -3.535) 3.835 7.409 ( -5.147 0.000 7.637) 9.209 7.528 ( -2.637 0.000 1.424) 2.997 9.148 ( -3.443 0.000 6.334) 7.209 9.226 ( -1.121 0.000 0.896) 1.435 9.340 ( 2.262 0.000 -1.443) 2.683 9.413 ( 0.775 0.000 -3.850) 3.927 ======================= Grid point 93 (31/84) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 10.905 0.000 5.738) 12.322 0.557 ( 7.051 0.000 6.054) 9.294 0.714 ( -1.471 0.000 1.586) 2.163 0.799 ( -4.529 0.000 -1.129) 4.668 0.967 ( 10.034 0.000 7.825) 12.724 1.221 ( 5.332 0.000 -3.339) 6.291 1.391 ( -5.606 0.000 4.817) 7.392 1.553 ( 1.434 0.000 0.813) 1.648 1.604 ( -7.603 0.000 2.452) 7.988 1.629 ( -1.843 0.000 -1.064) 2.128 1.756 ( 4.475 0.000 5.368) 6.989 1.778 ( 0.715 0.000 0.144) 0.729 1.847 ( -1.752 0.000 -3.202) 3.650 1.909 ( -2.678 0.000 3.355) 4.293 1.984 ( 3.704 0.000 -4.064) 5.499 2.164 ( -4.023 0.000 -5.808) 7.065 2.252 ( 2.305 0.000 -1.140) 2.572 2.349 ( -2.085 0.000 -2.086) 2.949 3.152 ( 3.301 0.000 1.078) 3.473 3.374 ( -6.290 0.000 3.205) 7.060 3.463 ( 2.532 0.000 0.389) 2.562 3.619 ( -3.824 0.000 1.688) 4.180 4.084 ( 2.793 0.000 1.125) 3.011 4.194 ( -2.582 0.000 -0.915) 2.739 5.453 ( 1.682 0.000 0.879) 1.898 5.494 ( -0.173 0.000 -0.074) 0.189 6.596 ( 0.857 0.000 0.552) 1.019 6.629 ( -0.643 0.000 -0.210) 0.677 7.128 ( 1.969 0.000 0.327) 1.996 7.228 ( -2.518 0.000 -1.671) 3.022 7.361 ( -0.092 0.000 3.930) 3.931 7.459 ( -3.856 0.000 0.489) 3.887 9.136 ( 1.372 0.000 3.308) 3.582 9.210 ( -0.993 0.000 1.320) 1.652 9.376 ( 1.226 0.000 -1.016) 1.592 9.404 ( -0.773 0.000 -4.048) 4.121 ======================= Grid point 94 (32/84) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -7.862 0.000 4.532) 9.075 0.609 ( 7.862 0.000 4.532) 9.075 0.691 ( -6.284 0.000 1.627) 6.491 0.691 ( 6.284 0.000 1.627) 6.491 1.175 ( -9.035 0.000 4.168) 9.950 1.175 ( 9.035 0.000 4.168) 9.950 1.435 ( -8.456 0.000 -0.405) 8.465 1.435 ( 8.456 0.000 -0.405) 8.465 1.589 ( -2.053 0.000 -0.283) 2.072 1.589 ( 2.053 0.000 -0.283) 2.072 1.808 ( -2.022 0.000 -0.905) 2.215 1.808 ( 2.022 0.000 -0.905) 2.215 1.842 ( -4.013 0.000 4.362) 5.927 1.842 ( 4.013 0.000 4.362) 5.927 2.072 ( -4.875 0.000 -5.619) 7.439 2.072 ( 4.875 0.000 -5.619) 7.439 2.302 ( -2.567 0.000 -1.655) 3.054 2.302 ( 2.567 0.000 -1.655) 3.054 3.244 ( -5.880 0.000 3.655) 6.924 3.244 ( 5.880 0.000 3.655) 6.924 3.538 ( -4.221 0.000 -1.181) 4.383 3.538 ( 4.221 0.000 -1.181) 4.383 4.140 ( -2.825 0.000 0.234) 2.835 4.140 ( 2.825 0.000 0.234) 2.835 5.482 ( -1.080 0.000 0.387) 1.147 5.482 ( 1.080 0.000 0.387) 1.147 6.614 ( -0.867 0.000 0.215) 0.893 6.614 ( 0.867 0.000 0.215) 0.893 7.175 ( -2.643 0.000 -0.210) 2.651 7.175 ( 2.643 0.000 -0.210) 2.651 7.390 ( -2.761 0.000 0.826) 2.882 7.390 ( 2.761 0.000 0.826) 2.882 9.176 ( -2.242 0.000 1.687) 2.806 9.176 ( 2.242 0.000 1.687) 2.806 9.392 ( -0.599 0.000 -2.550) 2.620 9.392 ( 0.599 0.000 -2.550) 2.620 ======================= Grid point 98 (33/84) ======================= q-point: ( 0.00 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 0.000 10.360 5.438) 11.700 0.479 ( 0.000 18.497 0.578) 18.506 0.829 ( 0.000 24.755 12.488) 27.726 0.926 ( 0.000 8.754 0.449) 8.766 1.126 ( 0.000 5.307 -8.278) 9.833 1.137 ( 0.000 15.881 1.869) 15.990 1.532 ( 0.000 1.162 6.417) 6.521 1.622 ( 0.000 3.453 2.523) 4.276 1.732 ( 0.000 11.121 0.862) 11.154 1.749 ( 0.000 -2.435 -1.320) 2.770 1.811 ( 0.000 -2.968 -4.222) 5.161 1.886 ( 0.000 5.965 -4.030) 7.198 1.955 ( 0.000 6.520 0.132) 6.522 2.129 ( 0.000 10.075 -0.089) 10.075 2.170 ( 0.000 5.131 1.410) 5.321 2.413 ( 0.000 17.837 1.203) 17.877 2.458 ( 0.000 7.818 -2.616) 8.244 2.754 ( 0.000 15.294 -16.245) 22.312 3.144 ( 0.000 3.406 -2.503) 4.227 3.286 ( 0.000 -1.371 -5.139) 5.319 3.574 ( 0.000 -2.542 3.783) 4.558 3.606 ( 0.000 -9.269 8.232) 12.397 3.928 ( 0.000 -5.666 -1.252) 5.803 4.086 ( 0.000 -13.901 -2.177) 14.070 5.692 ( 0.000 16.346 1.976) 16.465 6.400 ( 0.000 38.626 -37.917) 54.127 6.586 ( 0.000 0.625 0.577) 0.851 6.657 ( 0.000 1.472 -1.932) 2.429 7.052 ( 0.000 -4.207 0.790) 4.280 7.219 ( 0.000 -6.042 -3.732) 7.101 7.432 ( 0.000 -7.491 2.716) 7.968 7.443 ( 0.000 -9.098 2.952) 9.565 9.169 ( 0.000 -6.152 6.133) 8.687 9.232 ( 0.000 -0.665 1.144) 1.323 9.254 ( 0.000 -3.653 0.274) 3.663 9.304 ( 0.000 -1.650 -1.547) 2.262 ======================= Grid point 99 (34/84) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 10.245 6.703 5.445) 13.399 0.533 ( 4.903 17.107 1.171) 17.835 0.819 ( -0.599 18.188 6.434) 19.302 0.978 ( 4.377 14.071 3.594) 15.168 1.103 ( -2.416 13.718 0.729) 13.948 1.169 ( 3.295 7.133 -6.213) 10.017 1.507 ( -2.837 2.335 6.133) 7.150 1.605 ( -1.426 3.211 2.157) 4.123 1.718 ( -1.554 4.264 -0.159) 4.541 1.734 ( -1.152 3.265 0.016) 3.463 1.808 ( 0.039 -1.426 -3.067) 3.383 1.881 ( -0.792 2.596 -4.865) 5.571 1.972 ( 1.651 8.761 -1.024) 8.974 2.135 ( 0.513 8.877 -0.748) 8.924 2.159 ( -1.128 8.092 1.978) 8.406 2.394 ( -1.717 18.253 0.535) 18.341 2.451 ( -0.742 8.833 -2.412) 9.187 2.632 ( -9.955 18.945 -10.281) 23.743 3.155 ( 1.304 4.255 -2.411) 5.062 3.327 ( 3.117 -2.968 -5.705) 7.146 3.521 ( -5.123 -1.915 7.725) 9.465 3.585 ( -1.659 -7.228 3.993) 8.422 3.946 ( 1.686 -6.482 -0.627) 6.727 4.078 ( -0.750 -12.996 -1.756) 13.136 5.694 ( 0.236 16.420 1.710) 16.511 6.179 ( -17.410 39.627 -21.614) 48.380 6.601 ( 0.881 1.574 -0.510) 1.875 6.652 ( -0.399 0.909 -0.996) 1.407 7.057 ( 0.661 -4.110 0.577) 4.203 7.205 ( -1.439 -6.000 -3.050) 6.883 7.333 ( -4.421 -7.083 6.779) 10.755 7.447 ( -1.968 -7.491 1.055) 7.817 9.126 ( -1.186 -1.410 5.127) 5.448 9.220 ( -0.673 -0.499 0.803) 1.160 9.311 ( 2.712 -3.435 -2.109) 4.858 9.332 ( 1.706 -4.526 -1.132) 4.967 ======================= Grid point 100 (35/84) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 6.898 15.772 1.959) 17.325 0.672 ( 9.007 3.323 4.219) 10.487 0.818 ( 1.216 16.771 5.257) 17.617 1.027 ( -3.912 16.483 0.264) 16.943 1.081 ( 4.766 11.199 3.304) 12.612 1.248 ( 3.253 4.838 -4.314) 7.252 1.430 ( -3.508 4.365 4.185) 6.991 1.563 ( -3.583 3.513 0.736) 5.072 1.681 ( -1.237 -0.503 0.251) 1.359 1.710 ( -1.370 6.396 0.603) 6.568 1.817 ( 0.745 0.558 -2.171) 2.362 1.857 ( -1.325 1.499 -4.178) 4.632 2.012 ( 2.215 9.092 -2.516) 9.690 2.111 ( -2.693 6.651 -0.842) 7.225 2.168 ( 2.214 16.020 1.092) 16.209 2.338 ( -4.703 19.005 -2.673) 19.759 2.429 ( -1.114 12.560 -1.340) 12.681 2.472 ( -4.271 15.383 -1.066) 16.001 3.197 ( 3.003 4.270 -0.960) 5.308 3.371 ( -1.749 -1.475 -3.035) 3.801 3.421 ( -1.310 -2.207 5.035) 5.651 3.538 ( -3.080 -6.725 1.446) 7.536 3.987 ( 2.247 -7.872 0.018) 8.186 4.058 ( -1.239 -11.086 -0.837) 11.186 5.706 ( 1.112 17.458 1.012) 17.523 5.886 ( -10.636 30.824 -5.339) 33.042 6.617 ( 0.781 1.403 -0.229) 1.622 6.643 ( -0.499 0.881 -0.524) 1.140 7.081 ( 1.661 -4.439 0.265) 4.747 7.166 ( -2.288 -5.762 -1.444) 6.366 7.293 ( 0.092 -6.375 3.485) 7.265 7.388 ( -3.546 -6.709 0.324) 7.595 9.134 ( 1.632 -0.082 2.346) 2.858 9.207 ( -0.967 -0.345 0.963) 1.408 9.347 ( 0.786 -2.706 -0.817) 2.934 9.351 ( 0.668 -4.332 -3.418) 5.558 ======================= Grid point 101 (36/84) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -2.758 10.890 3.577) 11.790 0.725 ( 2.758 10.890 3.577) 11.790 0.919 ( -6.721 16.104 2.843) 17.680 0.919 ( 6.721 16.104 2.843) 17.680 1.202 ( -6.516 4.776 1.325) 8.187 1.202 ( 6.516 4.776 1.325) 8.187 1.462 ( -5.518 4.997 -0.730) 7.480 1.462 ( 5.518 4.997 -0.730) 7.480 1.683 ( -1.069 2.955 0.767) 3.235 1.683 ( 1.069 2.955 0.767) 3.235 1.834 ( -0.998 1.577 -2.661) 3.250 1.834 ( 0.998 1.577 -2.661) 3.250 2.058 ( -2.503 9.044 -1.425) 9.491 2.058 ( 2.503 9.044 -1.425) 9.491 2.235 ( -4.593 17.377 -1.751) 18.059 2.235 ( 4.593 17.377 -1.751) 18.059 2.430 ( -1.050 13.080 0.105) 13.123 2.430 ( 1.050 13.080 0.105) 13.123 3.275 ( -4.868 2.977 1.444) 5.886 3.275 ( 4.868 2.977 1.444) 5.886 3.470 ( -3.532 -5.905 -0.558) 6.903 3.470 ( 3.532 -5.905 -0.558) 6.903 4.028 ( -1.831 -9.315 -0.104) 9.493 4.028 ( 1.831 -9.315 -0.104) 9.493 5.750 ( -3.859 21.602 -0.432) 21.948 5.750 ( 3.859 21.602 -0.432) 21.948 6.632 ( -0.671 1.128 -0.261) 1.338 6.632 ( 0.671 1.128 -0.261) 1.338 7.120 ( -2.253 -5.159 -0.225) 5.634 7.120 ( 2.253 -5.159 -0.225) 5.634 7.323 ( -2.679 -6.312 0.745) 6.898 7.323 ( 2.679 -6.312 0.745) 6.898 9.175 ( -2.123 -0.168 1.053) 2.375 9.175 ( 2.123 -0.168 1.053) 2.375 9.356 ( -0.273 -3.218 -2.133) 3.871 9.356 ( 0.273 -3.218 -2.133) 3.871 ======================= Grid point 105 (37/84) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.000 16.338 3.028) 16.616 0.897 ( 0.000 19.890 -7.459) 21.243 1.177 ( 0.000 12.744 -0.396) 12.751 1.272 ( 0.000 10.333 -5.248) 11.589 1.333 ( 0.000 20.135 7.664) 21.544 1.462 ( 0.000 13.212 0.503) 13.222 1.595 ( 0.000 2.352 6.223) 6.652 1.684 ( 0.000 -1.081 0.567) 1.221 1.712 ( 0.000 0.299 -0.943) 0.989 1.734 ( 0.000 1.389 -2.324) 2.707 1.871 ( 0.000 2.830 0.960) 2.989 1.872 ( 0.000 -2.213 -3.405) 4.061 2.171 ( 0.000 8.706 -1.255) 8.796 2.220 ( 0.000 4.937 -1.136) 5.066 2.437 ( 0.000 12.171 3.471) 12.656 2.669 ( 0.000 4.378 -3.691) 5.726 2.820 ( 0.000 7.506 2.742) 7.991 2.869 ( 0.000 21.926 0.823) 21.942 3.125 ( 0.000 -7.589 2.265) 7.920 3.239 ( 0.000 -2.136 -0.313) 2.159 3.475 ( 0.000 -8.821 -0.797) 8.857 3.563 ( 0.000 3.861 0.154) 3.864 3.775 ( 0.000 -9.488 -2.011) 9.698 3.814 ( 0.000 -9.099 -0.869) 9.140 6.035 ( 0.000 14.794 5.222) 15.689 6.586 ( 0.000 -1.081 -0.246) 1.108 6.635 ( 0.000 -1.819 -1.881) 2.617 6.796 ( 0.000 2.804 -14.426) 14.696 6.950 ( 0.000 -4.392 -1.074) 4.522 7.048 ( 0.000 -9.979 -2.127) 10.204 7.220 ( 0.000 -12.368 1.385) 12.445 7.222 ( 0.000 -11.139 -0.285) 11.143 9.111 ( 0.000 -0.238 2.945) 2.954 9.168 ( 0.000 -4.017 0.206) 4.023 9.226 ( 0.000 -0.270 0.035) 0.272 9.264 ( 0.000 -1.994 -0.974) 2.219 ======================= Grid point 106 (38/84) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 4.129 14.026 4.354) 15.256 0.937 ( 3.082 18.872 -5.506) 19.899 1.168 ( -0.378 14.384 1.438) 14.461 1.287 ( 1.329 9.842 -4.598) 10.944 1.368 ( 2.653 17.733 3.237) 18.220 1.445 ( -1.431 13.063 -0.046) 13.141 1.598 ( -0.187 5.339 6.484) 8.401 1.646 ( -2.825 -3.176 0.309) 4.262 1.713 ( -0.215 4.546 -0.650) 4.597 1.737 ( 0.602 -2.177 -2.778) 3.580 1.846 ( -2.233 2.665 0.820) 3.572 1.872 ( -0.296 -1.709 -3.628) 4.021 2.171 ( 0.156 7.242 -1.532) 7.404 2.229 ( 0.503 5.919 -0.901) 6.008 2.440 ( 0.441 11.571 3.136) 11.997 2.646 ( -2.386 2.673 -3.219) 4.816 2.806 ( -0.917 12.504 2.721) 12.829 2.856 ( -1.258 21.351 1.060) 21.415 3.150 ( 2.414 -6.773 2.155) 7.506 3.257 ( 1.480 -2.868 -0.209) 3.234 3.454 ( -1.839 -7.572 -1.078) 7.866 3.537 ( -2.692 4.434 -0.609) 5.223 3.773 ( 0.248 -10.176 -1.329) 10.265 3.821 ( 0.414 -9.268 -0.569) 9.295 6.042 ( 0.838 15.122 4.438) 15.782 6.578 ( -1.908 1.782 -1.640) 3.083 6.634 ( -0.347 -1.193 -2.094) 2.435 6.698 ( -8.456 5.262 -11.852) 15.481 6.951 ( 0.124 -5.412 -0.492) 5.436 7.036 ( -1.307 -9.743 -1.697) 9.976 7.140 ( -3.256 -10.888 3.997) 12.046 7.239 ( -1.056 -11.883 -0.404) 11.936 9.113 ( 0.561 0.247 2.043) 2.133 9.185 ( 0.846 -3.666 -0.171) 3.766 9.235 ( 1.060 -1.442 -0.568) 1.878 9.273 ( 0.647 -2.473 -0.649) 2.637 ======================= Grid point 107 (39/84) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 10.061 9.467 4.110) 14.413 0.988 ( 1.446 16.080 -1.102) 16.182 1.175 ( 1.209 15.238 3.236) 15.624 1.305 ( -0.656 10.267 -2.525) 10.594 1.377 ( -1.451 14.066 -0.044) 14.141 1.430 ( -1.377 10.055 -1.263) 10.227 1.565 ( 0.011 7.987 2.240) 8.295 1.641 ( 1.004 -0.532 1.807) 2.135 1.699 ( -0.859 7.569 -1.022) 7.686 1.754 ( -0.140 -1.802 -1.813) 2.560 1.797 ( -1.452 0.639 -1.127) 1.946 1.856 ( -1.402 -1.625 -3.948) 4.493 2.182 ( 1.013 6.315 -1.429) 6.554 2.229 ( -0.616 6.392 -0.897) 6.484 2.461 ( 1.774 9.997 2.065) 10.361 2.581 ( -3.763 3.527 -1.470) 5.363 2.794 ( -0.275 17.340 2.122) 17.472 2.824 ( -1.692 20.322 1.457) 20.444 3.211 ( 3.431 -5.357 1.699) 6.584 3.284 ( 0.868 -4.457 0.364) 4.556 3.415 ( -1.729 -3.462 -1.677) 4.217 3.465 ( -3.996 4.736 -1.342) 6.341 3.789 ( 1.166 -10.616 -0.448) 10.689 3.823 ( -0.251 -9.983 -0.255) 9.989 6.078 ( 3.207 16.181 2.355) 16.663 6.396 ( -12.800 16.594 -5.981) 21.794 6.621 ( 0.188 -1.663 -1.248) 2.088 6.637 ( -0.368 -2.028 -1.144) 2.357 6.957 ( 0.549 -7.111 -0.010) 7.132 7.003 ( -1.695 -9.495 -0.606) 9.665 7.117 ( 0.529 -10.046 2.161) 10.290 7.198 ( -2.672 -11.023 -0.248) 11.345 9.135 ( 1.512 0.070 0.580) 1.620 9.188 ( -0.519 -1.926 -0.390) 2.033 9.261 ( 1.281 -3.317 -1.180) 3.746 9.283 ( 0.272 -3.173 -0.553) 3.232 ======================= Grid point 108 (40/84) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -5.399 10.743 1.943) 12.179 0.959 ( 5.399 10.743 1.943) 12.179 1.230 ( -4.717 13.148 2.411) 14.175 1.230 ( 4.717 13.148 2.411) 14.175 1.384 ( -1.895 10.373 -0.737) 10.570 1.384 ( 1.895 10.373 -0.737) 10.570 1.619 ( -3.382 8.077 -1.079) 8.823 1.619 ( 3.382 8.077 -1.079) 8.823 1.712 ( -2.263 2.201 0.213) 3.164 1.712 ( 2.263 2.201 0.213) 3.164 1.819 ( -2.086 -2.187 -3.828) 4.877 1.819 ( 2.086 -2.187 -3.828) 4.877 2.207 ( -1.372 6.333 -1.116) 6.575 2.207 ( 1.372 6.333 -1.116) 6.575 2.511 ( -3.171 7.175 0.427) 7.856 2.511 ( 3.171 7.175 0.427) 7.856 2.798 ( -0.786 18.967 1.727) 19.062 2.798 ( 0.786 18.967 1.727) 19.062 3.272 ( -2.248 -5.533 1.107) 6.074 3.272 ( 2.248 -5.533 1.107) 6.074 3.407 ( -1.337 2.450 -1.713) 3.274 3.407 ( 1.337 2.450 -1.713) 3.274 3.811 ( -0.938 -10.544 -0.206) 10.587 3.811 ( 0.938 -10.544 -0.206) 10.587 6.185 ( -7.939 17.591 -0.927) 19.322 6.185 ( 7.939 17.591 -0.927) 19.322 6.630 ( -0.460 -1.874 -0.849) 2.108 6.630 ( 0.460 -1.874 -0.849) 2.108 6.974 ( -1.191 -8.542 -0.165) 8.627 6.974 ( 1.191 -8.542 -0.165) 8.627 7.147 ( -2.292 -10.144 0.407) 10.408 7.147 ( 2.292 -10.144 0.407) 10.408 9.167 ( -1.508 -0.810 -0.299) 1.737 9.167 ( 1.508 -0.810 -0.299) 1.737 9.280 ( -0.589 -3.540 -0.886) 3.696 9.280 ( 0.589 -3.540 -0.886) 3.696 ======================= Grid point 112 (41/84) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.000 16.807 2.571) 17.003 1.252 ( 0.000 13.282 -6.357) 14.725 1.380 ( 0.000 6.115 -1.989) 6.430 1.443 ( 0.000 6.509 -3.145) 7.229 1.560 ( 0.000 -1.904 1.692) 2.547 1.596 ( 0.000 -1.360 -0.797) 1.576 1.654 ( 0.000 7.397 0.169) 7.399 1.679 ( 0.000 2.549 0.585) 2.615 1.788 ( 0.000 6.994 3.016) 7.617 1.809 ( 0.000 0.527 -2.237) 2.298 1.860 ( 0.000 4.080 0.390) 4.098 1.967 ( 0.000 7.476 0.843) 7.524 2.321 ( 0.000 6.358 -0.494) 6.377 2.333 ( 0.000 5.396 0.156) 5.399 2.613 ( 0.000 4.855 2.527) 5.473 2.615 ( 0.000 -3.245 1.772) 3.698 2.911 ( 0.000 -11.248 3.147) 11.680 3.012 ( 0.000 -5.778 -0.200) 5.782 3.129 ( 0.000 14.479 -1.256) 14.534 3.162 ( 0.000 -16.340 -2.088) 16.473 3.460 ( 0.000 18.098 3.286) 18.394 3.538 ( 0.000 -11.797 1.401) 11.880 3.677 ( 0.000 5.750 -0.740) 5.798 3.748 ( 0.000 0.437 -2.303) 2.344 6.259 ( 0.000 6.460 5.466) 8.462 6.530 ( 0.000 -4.147 -0.704) 4.206 6.544 ( 0.000 -6.784 -1.776) 7.012 6.707 ( 0.000 -7.617 -1.448) 7.754 6.830 ( 0.000 -10.735 0.112) 10.736 6.854 ( 0.000 -6.830 1.148) 6.925 6.963 ( 0.000 -11.287 -0.391) 11.294 7.026 ( 0.000 -7.407 -7.004) 10.194 9.104 ( 0.000 -2.087 0.458) 2.137 9.125 ( 0.000 1.174 0.321) 1.217 9.216 ( 0.000 -0.735 -0.238) 0.773 9.228 ( 0.000 -1.505 -0.400) 1.557 ======================= Grid point 113 (42/84) ======================= q-point: ( 0.17 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 1.250 16.305 2.895) 16.607 1.266 ( 0.890 12.075 -4.442) 12.896 1.385 ( 0.472 6.206 -1.155) 6.330 1.458 ( 1.402 6.571 -3.347) 7.507 1.560 ( -0.373 -2.706 0.741) 2.831 1.592 ( -0.549 -0.092 -1.836) 1.918 1.635 ( -1.290 6.651 0.162) 6.777 1.681 ( 0.329 2.055 0.317) 2.105 1.775 ( -1.240 5.781 2.076) 6.266 1.816 ( 0.438 0.331 -1.606) 1.697 1.854 ( -0.440 5.769 0.656) 5.823 1.957 ( -0.946 7.943 0.289) 8.004 2.301 ( -0.661 5.855 -0.384) 5.905 2.356 ( 0.862 5.689 -0.158) 5.756 2.602 ( -0.810 3.982 2.277) 4.658 2.609 ( -0.548 -1.806 1.760) 2.581 2.927 ( 0.816 -10.267 1.914) 10.475 2.998 ( -1.488 -6.515 0.117) 6.683 3.109 ( 0.653 0.904 0.115) 1.120 3.228 ( 4.443 -1.917 -2.576) 5.482 3.455 ( -0.583 16.827 3.409) 17.178 3.538 ( -0.374 -10.774 0.716) 10.804 3.655 ( -1.524 6.073 -0.498) 6.281 3.741 ( -0.796 0.118 -1.772) 1.946 6.270 ( 1.288 6.507 4.605) 8.076 6.535 ( 0.377 -4.543 -0.715) 4.614 6.548 ( 0.359 -6.438 -1.624) 6.649 6.682 ( -2.777 -5.476 -2.265) 6.545 6.806 ( -1.409 -9.986 0.487) 10.096 6.872 ( 0.528 -6.051 -0.361) 6.085 6.920 ( -3.793 -8.844 -1.131) 9.690 6.998 ( -1.864 -10.326 -3.097) 10.940 9.112 ( 0.727 -2.201 0.094) 2.319 9.129 ( 0.302 0.434 0.165) 0.553 9.218 ( 0.171 -0.815 -0.271) 0.875 9.229 ( 0.079 -1.702 -0.338) 1.737 ======================= Grid point 114 (43/84) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 6.088 13.232 2.830) 14.838 1.262 ( -1.954 10.053 -1.073) 10.297 1.397 ( 0.822 5.877 0.248) 5.940 1.473 ( -1.354 4.708 -2.716) 5.602 1.533 ( -0.814 1.754 -0.118) 1.937 1.574 ( -1.173 3.235 -3.111) 4.639 1.643 ( 2.172 4.339 1.803) 5.176 1.699 ( 1.455 -0.045 -1.256) 1.922 1.745 ( -1.654 3.172 0.880) 3.684 1.803 ( -1.947 -2.126 -1.735) 3.364 1.861 ( 1.269 9.813 -0.080) 9.895 1.931 ( -1.661 8.675 -1.133) 8.905 2.304 ( 1.000 5.668 -0.577) 5.784 2.358 ( -0.693 5.629 -0.433) 5.688 2.590 ( -0.299 3.289 1.959) 3.840 2.597 ( -0.548 -0.049 1.585) 1.678 2.926 ( -0.509 -7.901 0.703) 7.948 2.957 ( -2.247 -6.667 -0.004) 7.036 3.173 ( 5.072 -2.480 1.093) 5.751 3.305 ( 2.274 0.586 -2.991) 3.803 3.436 ( -0.903 12.191 3.717) 12.777 3.506 ( -2.668 -0.979 0.062) 2.842 3.647 ( 0.932 1.871 0.169) 2.097 3.716 ( -1.699 -0.427 -1.018) 2.026 6.317 ( 3.671 6.281 2.408) 7.663 6.536 ( -1.427 -6.112 -0.820) 6.330 6.554 ( 0.224 -5.352 -1.298) 5.511 6.588 ( -5.399 2.578 -3.050) 6.716 6.786 ( -0.546 -9.763 0.379) 9.785 6.822 ( -2.991 -6.580 -0.726) 7.265 6.909 ( 1.103 -9.433 0.573) 9.515 6.964 ( -1.639 -10.939 -0.791) 11.090 9.127 ( 0.634 -1.984 -0.395) 2.120 9.135 ( 0.260 -1.296 -0.223) 1.340 9.222 ( 0.262 -1.168 -0.286) 1.231 9.229 ( -0.035 -1.880 -0.270) 1.899 ======================= Grid point 115 (44/84) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -6.923 9.755 1.355) 12.038 1.172 ( 6.923 9.755 1.355) 12.038 1.424 ( -2.082 4.782 0.367) 5.228 1.424 ( 2.082 4.782 0.367) 5.228 1.548 ( -1.343 5.004 -2.155) 5.611 1.548 ( 1.343 5.004 -2.155) 5.611 1.694 ( -2.333 1.958 0.972) 3.197 1.694 ( 2.333 1.958 0.972) 3.197 1.753 ( -2.649 -0.713 -1.767) 3.264 1.753 ( 2.649 -0.713 -1.767) 3.264 1.894 ( -1.922 9.309 -1.584) 9.636 1.894 ( 1.922 9.309 -1.584) 9.636 2.333 ( -1.606 5.625 -0.662) 5.887 2.333 ( 1.606 5.625 -0.662) 5.887 2.590 ( -0.194 1.826 1.662) 2.477 2.590 ( 0.194 1.826 1.662) 2.477 2.925 ( -0.721 -6.784 0.268) 6.827 2.925 ( 0.721 -6.784 0.268) 6.827 3.276 ( -4.537 -1.893 -0.633) 4.957 3.276 ( 4.537 -1.893 -0.633) 4.957 3.453 ( -2.364 7.754 1.610) 8.265 3.453 ( 2.364 7.754 1.610) 8.265 3.679 ( -1.915 -0.487 -0.320) 2.002 3.679 ( 1.915 -0.487 -0.320) 2.002 6.421 ( -6.716 4.192 -0.364) 7.925 6.421 ( 6.716 4.192 -0.364) 7.925 6.558 ( -0.228 -3.628 -1.218) 3.834 6.558 ( 0.228 -3.628 -1.218) 3.834 6.787 ( -0.744 -9.036 0.169) 9.068 6.787 ( 0.744 -9.036 0.169) 9.068 6.934 ( -1.395 -9.850 -0.101) 9.949 6.934 ( 1.395 -9.850 -0.101) 9.949 9.136 ( -0.226 -1.979 -0.497) 2.053 9.136 ( 0.226 -1.979 -0.497) 2.053 9.227 ( -0.190 -1.653 -0.266) 1.685 9.227 ( 0.190 -1.653 -0.266) 1.685 ======================= Grid point 119 (45/84) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 14.379 1.804) 14.492 1.420 ( 0.000 4.548 -0.533) 4.579 1.435 ( 0.000 -0.045 -2.071) 2.071 1.513 ( 0.000 -4.152 -1.689) 4.482 1.532 ( 0.000 2.296 -0.479) 2.346 1.546 ( 0.000 -2.463 2.464) 3.485 1.723 ( 0.000 0.608 -1.266) 1.404 1.739 ( 0.000 0.664 -1.963) 2.073 1.805 ( 0.000 0.475 0.245) 0.535 1.886 ( 0.000 6.670 -1.538) 6.845 2.019 ( 0.000 6.818 2.147) 7.148 2.105 ( 0.000 5.068 -1.257) 5.221 2.417 ( 0.000 2.070 -0.504) 2.130 2.429 ( 0.000 3.762 -0.729) 3.832 2.574 ( 0.000 -1.649 1.232) 2.059 2.634 ( 0.000 -3.474 2.145) 4.082 2.715 ( 0.000 -6.666 2.217) 7.025 2.831 ( 0.000 -10.655 -1.134) 10.715 2.892 ( 0.000 -6.242 1.400) 6.397 3.172 ( 0.000 -11.134 -4.181) 11.893 3.475 ( 0.000 7.478 2.472) 7.876 3.758 ( 0.000 1.586 -3.177) 3.551 3.809 ( 0.000 12.460 1.607) 12.563 3.813 ( 0.000 7.317 2.396) 7.699 6.304 ( 0.000 -1.380 1.598) 2.111 6.384 ( 0.000 -7.712 -0.961) 7.772 6.443 ( 0.000 -3.454 1.356) 3.711 6.550 ( 0.000 -6.975 -0.328) 6.983 6.627 ( 0.000 -8.196 0.757) 8.231 6.695 ( 0.000 -7.329 -0.214) 7.332 6.777 ( 0.000 -7.025 -0.436) 7.038 6.884 ( 0.000 -7.152 -3.720) 8.062 9.081 ( 0.000 -0.252 0.643) 0.691 9.147 ( 0.000 0.749 -0.840) 1.126 9.195 ( 0.000 -1.245 0.041) 1.246 9.202 ( 0.000 -0.950 -0.083) 0.953 ======================= Grid point 120 (46/84) ======================= q-point: ( 0.17 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.415 13.197 1.262) 13.263 1.424 ( -0.064 4.508 0.110) 4.510 1.433 ( -0.110 -0.529 -1.294) 1.402 1.495 ( -1.604 -4.234 -1.359) 4.728 1.543 ( 0.859 -0.410 0.602) 1.126 1.560 ( 1.607 0.583 -0.070) 1.711 1.719 ( -0.320 0.935 -1.341) 1.666 1.734 ( -0.485 0.095 -1.791) 1.858 1.799 ( -0.466 1.412 0.382) 1.535 1.875 ( -1.027 6.880 -0.477) 6.973 2.017 ( -0.033 6.435 1.310) 6.567 2.098 ( -0.652 5.040 -1.291) 5.244 2.400 ( -0.682 3.128 -0.234) 3.210 2.442 ( 0.445 2.432 -1.146) 2.725 2.584 ( 0.740 -0.981 1.185) 1.708 2.624 ( -0.770 -2.689 1.845) 3.351 2.730 ( 1.093 -7.192 1.976) 7.539 2.836 ( -0.055 -8.012 -1.546) 8.160 2.892 ( 0.971 -8.726 2.048) 9.015 3.171 ( -0.413 -12.037 -3.839) 12.641 3.513 ( 3.618 8.012 2.000) 9.016 3.750 ( -0.686 2.290 -2.567) 3.508 3.794 ( -1.387 8.652 2.149) 9.023 3.802 ( -1.194 10.545 1.579) 10.729 6.308 ( 0.478 -2.301 1.177) 2.629 6.400 ( 1.442 -6.794 -0.983) 7.014 6.436 ( -0.534 -3.879 1.686) 4.263 6.554 ( 0.297 -6.126 -0.697) 6.173 6.616 ( -0.720 -7.489 0.673) 7.553 6.707 ( 0.831 -7.797 -0.510) 7.858 6.772 ( -0.504 -6.846 -0.595) 6.890 6.836 ( -4.420 -6.530 -2.680) 8.328 9.083 ( 0.165 -0.559 0.653) 0.875 9.140 ( -0.716 0.397 -0.539) 0.980 9.194 ( -0.016 -1.449 -0.166) 1.458 9.202 ( -0.050 -0.950 -0.208) 0.974 ======================= Grid point 121 (47/84) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 1.680 9.759 0.557) 9.919 1.401 ( -2.387 3.299 0.136) 4.075 1.433 ( 0.120 -1.009 0.125) 1.023 1.460 ( -1.562 -2.752 -0.058) 3.164 1.571 ( 1.849 -0.539 -1.106) 2.221 1.596 ( 1.496 1.545 -1.438) 2.587 1.711 ( -0.501 0.357 -1.062) 1.227 1.720 ( -0.855 -1.398 -1.228) 2.047 1.795 ( 0.241 4.233 0.972) 4.350 1.846 ( -1.798 7.286 1.282) 7.613 2.024 ( 0.872 5.817 -0.183) 5.884 2.079 ( -1.293 5.203 -1.378) 5.536 2.400 ( 0.647 3.047 -0.683) 3.189 2.440 ( -0.645 2.110 -1.147) 2.487 2.594 ( 0.295 -1.000 1.482) 1.813 2.612 ( -0.443 -1.188 1.230) 1.767 2.749 ( 0.894 -6.669 1.367) 6.866 2.811 ( -2.001 -5.393 -0.171) 5.755 2.958 ( 5.072 -11.768 0.412) 12.821 3.142 ( -2.697 -12.952 -2.983) 13.562 3.602 ( 4.944 8.794 1.318) 10.174 3.737 ( -0.533 3.317 -1.200) 3.567 3.761 ( -1.943 8.938 1.697) 9.303 3.766 ( -2.182 9.211 1.355) 9.563 6.328 ( 1.552 -3.903 0.690) 4.257 6.403 ( -1.461 -5.878 0.618) 6.088 6.456 ( 2.846 -3.538 -0.313) 4.552 6.555 ( -0.418 -4.355 -1.523) 4.633 6.608 ( -0.046 -6.682 0.769) 6.726 6.696 ( -3.742 -6.671 -2.026) 7.913 6.749 ( -0.949 -5.847 0.176) 5.926 6.766 ( -0.896 -8.024 -0.293) 8.080 9.089 ( 0.471 -1.030 0.618) 1.290 9.121 ( -1.044 -0.407 0.007) 1.121 9.195 ( 0.074 -1.605 -0.477) 1.676 9.200 ( -0.146 -1.196 -0.433) 1.280 ======================= Grid point 122 (48/84) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -3.351 5.075 0.045) 6.081 1.339 ( 3.351 5.075 0.045) 6.081 1.439 ( -0.622 -1.248 0.736) 1.577 1.439 ( 0.622 -1.248 0.736) 1.577 1.603 ( -0.933 0.632 -2.259) 2.524 1.603 ( 0.933 0.632 -2.259) 2.524 1.706 ( -0.304 -1.257 -0.603) 1.427 1.706 ( 0.304 -1.257 -0.603) 1.427 1.812 ( -1.457 6.607 1.680) 6.971 1.812 ( 1.457 6.607 1.680) 6.971 2.050 ( -1.540 5.490 -1.083) 5.804 2.050 ( 1.540 5.490 -1.083) 5.804 2.420 ( -1.220 2.512 -1.085) 2.996 2.420 ( 1.220 2.512 -1.085) 2.996 2.602 ( -0.560 -0.935 1.325) 1.716 2.602 ( 0.560 -0.935 1.325) 1.716 2.773 ( -1.636 -5.648 0.720) 5.924 2.773 ( 1.636 -5.648 0.720) 5.924 3.064 ( -5.050 -12.660 -1.502) 13.712 3.064 ( 5.050 -12.660 -1.502) 13.712 3.694 ( -4.091 9.090 0.904) 10.009 3.694 ( 4.091 9.090 0.904) 10.009 3.740 ( -0.607 6.115 0.729) 6.188 3.740 ( 0.607 6.115 0.729) 6.188 6.365 ( -2.085 -5.372 0.709) 5.806 6.365 ( 2.085 -5.372 0.709) 5.806 6.522 ( -3.133 -2.379 -2.058) 4.440 6.522 ( 3.133 -2.379 -2.058) 4.440 6.623 ( -2.053 -6.490 0.702) 6.843 6.623 ( 2.053 -6.490 0.702) 6.843 6.754 ( -0.576 -7.507 -0.300) 7.535 6.754 ( 0.576 -7.507 -0.300) 7.535 9.102 ( -0.866 -1.021 0.419) 1.403 9.102 ( 0.866 -1.021 0.419) 1.403 9.197 ( -0.137 -1.508 -0.564) 1.616 9.197 ( 0.137 -1.508 -0.564) 1.616 ======================= Grid point 126 (49/84) ======================= q-point: ( 0.00 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.000 -6.678 -0.597) 6.705 1.389 ( 0.000 -4.408 0.640) 4.454 1.459 ( 0.000 1.052 0.351) 1.109 1.518 ( 0.000 4.565 -0.206) 4.570 1.542 ( 0.000 3.344 0.852) 3.451 1.562 ( 0.000 0.929 0.510) 1.060 1.658 ( 0.000 -6.509 -0.695) 6.546 1.701 ( 0.000 -2.435 -1.585) 2.906 1.888 ( 0.000 8.427 1.899) 8.638 2.064 ( 0.000 8.441 -2.294) 8.747 2.119 ( 0.000 2.816 1.156) 3.045 2.187 ( 0.000 3.408 -1.581) 3.757 2.414 ( 0.000 -1.629 -1.805) 2.431 2.473 ( 0.000 -0.129 0.851) 0.861 2.513 ( 0.000 -5.121 2.952) 5.911 2.530 ( 0.000 -1.782 -1.768) 2.510 2.607 ( 0.000 -4.853 -0.292) 4.862 2.700 ( 0.000 -4.274 -1.160) 4.429 2.822 ( 0.000 -0.985 0.678) 1.196 2.951 ( 0.000 -8.192 -0.529) 8.209 3.624 ( 0.000 5.976 -1.598) 6.186 3.756 ( 0.000 -1.021 -3.000) 3.169 3.960 ( 0.000 6.265 3.331) 7.095 4.006 ( 0.000 5.680 1.302) 5.827 6.254 ( 0.000 -2.493 -0.866) 2.639 6.258 ( 0.000 -3.994 -0.481) 4.023 6.395 ( 0.000 -1.298 2.135) 2.499 6.435 ( 0.000 -3.912 -0.257) 3.921 6.519 ( 0.000 -1.807 0.358) 1.842 6.577 ( 0.000 -3.776 -0.644) 3.831 6.655 ( 0.000 -4.903 0.088) 4.904 6.727 ( 0.000 -7.640 -1.007) 7.706 9.089 ( 0.000 0.906 0.538) 1.053 9.146 ( 0.000 -1.105 -0.863) 1.402 9.176 ( 0.000 -0.229 0.284) 0.365 9.187 ( 0.000 -0.562 -0.022) 0.562 ======================= Grid point 127 (50/84) ======================= q-point: ( 0.17 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -1.690 -5.757 -0.559) 6.026 1.383 ( -0.594 -3.872 0.249) 3.925 1.428 ( -2.159 0.081 1.435) 2.594 1.523 ( -1.338 1.522 0.781) 2.172 1.540 ( 1.265 4.016 0.170) 4.214 1.585 ( 1.842 0.906 -0.427) 2.096 1.649 ( -0.760 -5.515 -0.530) 5.593 1.699 ( -0.207 -2.333 -1.817) 2.964 1.906 ( 1.673 8.717 1.802) 9.057 2.055 ( -0.919 8.824 -1.690) 9.032 2.115 ( -0.178 2.760 1.102) 2.977 2.182 ( -0.515 3.594 -1.643) 3.985 2.417 ( 0.310 -0.741 -1.400) 1.614 2.468 ( -0.315 -0.023 -0.114) 0.336 2.517 ( 0.338 -4.749 3.065) 5.662 2.549 ( 1.252 -2.998 -1.259) 3.484 2.619 ( 1.412 -4.372 -0.723) 4.651 2.708 ( 0.980 -4.646 -1.080) 4.869 2.804 ( -1.650 -1.077 0.910) 2.171 2.942 ( -0.989 -8.521 -0.713) 8.608 3.659 ( 3.406 5.594 -1.416) 6.700 3.763 ( 0.736 -0.192 -2.448) 2.564 3.940 ( -1.853 6.084 3.205) 7.122 3.989 ( -1.688 5.386 1.116) 5.754 6.244 ( 0.111 -2.291 -0.589) 2.368 6.293 ( 2.320 -3.724 -0.677) 4.439 6.382 ( -1.105 -1.281 2.448) 2.975 6.444 ( 0.721 -4.174 -0.858) 4.322 6.520 ( 0.129 -1.758 0.424) 1.813 6.580 ( 0.177 -4.167 -0.831) 4.253 6.648 ( -0.666 -4.980 0.016) 5.025 6.695 ( -3.004 -6.889 -0.608) 7.540 9.086 ( -0.181 0.832 0.642) 1.066 9.143 ( -0.492 -0.519 -0.795) 1.069 9.164 ( -0.803 -0.909 0.429) 1.287 9.185 ( -0.364 -0.824 -0.160) 0.915 ======================= Grid point 128 (51/84) ======================= q-point: ( 0.33 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -1.051 -4.084 -0.176) 4.221 1.357 ( -1.961 -1.761 -0.307) 2.653 1.408 ( 0.549 -3.463 2.663) 4.403 1.484 ( -2.357 -0.616 1.317) 2.769 1.569 ( 1.477 2.145 -0.404) 2.635 1.612 ( 0.094 -0.014 -1.213) 1.216 1.642 ( 0.768 -2.687 -0.627) 2.864 1.690 ( -0.742 -2.016 -1.988) 2.927 1.946 ( 2.225 9.438 1.676) 9.840 2.028 ( -1.706 9.183 -0.051) 9.340 2.120 ( 0.736 3.322 0.397) 3.426 2.166 ( -1.090 3.693 -1.267) 4.054 2.427 ( 0.704 0.113 -1.113) 1.322 2.460 ( -0.583 0.254 -0.791) 1.015 2.527 ( 0.668 -4.579 2.269) 5.154 2.558 ( -0.322 -4.385 -0.395) 4.414 2.659 ( 2.240 -2.649 -0.801) 3.560 2.738 ( 0.523 -3.193 -1.550) 3.588 2.774 ( 0.499 -4.452 1.250) 4.651 2.907 ( -2.651 -8.880 -0.985) 9.320 3.744 ( 4.709 5.012 -0.990) 6.948 3.786 ( 1.586 1.955 -1.084) 2.741 3.894 ( -2.522 5.239 2.687) 6.405 3.939 ( -3.283 4.723 0.747) 5.800 6.260 ( 1.385 -1.400 -0.070) 1.971 6.325 ( -0.400 -1.484 0.060) 1.539 6.377 ( 1.986 -3.815 1.184) 4.461 6.456 ( 0.265 -4.648 -1.622) 4.931 6.522 ( 0.049 -1.878 0.526) 1.951 6.574 ( -1.530 -4.089 -0.995) 4.478 6.625 ( -1.676 -5.551 0.766) 5.849 6.638 ( -1.399 -5.276 -0.530) 5.484 9.086 ( 0.219 0.680 0.771) 1.052 9.122 ( -1.374 0.505 0.148) 1.471 9.156 ( -0.007 -2.042 -0.156) 2.048 9.173 ( -0.683 -1.417 -0.286) 1.599 ======================= Grid point 129 (52/84) ======================= q-point: (-0.50 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -0.852 -2.653 0.145) 2.790 1.326 ( 0.852 -2.653 0.145) 2.790 1.438 ( -2.144 -2.885 1.944) 4.086 1.438 ( 2.144 -2.885 1.944) 4.086 1.596 ( -1.252 0.525 -0.881) 1.618 1.596 ( 1.252 0.525 -0.881) 1.618 1.669 ( -1.386 -1.582 -1.591) 2.638 1.669 ( 1.386 -1.582 -1.591) 2.638 1.990 ( -2.118 9.670 1.204) 9.972 1.990 ( 2.118 9.670 1.204) 9.972 2.141 ( -1.320 3.586 -0.461) 3.849 2.141 ( 1.320 3.586 -0.461) 3.849 2.444 ( -0.980 0.254 -1.012) 1.432 2.444 ( 0.980 0.254 -1.012) 1.432 2.544 ( -0.958 -4.544 0.850) 4.721 2.544 ( 0.958 -4.544 0.850) 4.721 2.704 ( -2.342 -1.445 -0.344) 2.773 2.704 ( 2.342 -1.445 -0.344) 2.773 2.839 ( -3.994 -8.370 -0.817) 9.310 2.839 ( 3.994 -8.370 -0.817) 9.310 3.812 ( -0.705 4.655 -0.290) 4.717 3.812 ( 0.705 4.655 -0.290) 4.717 3.872 ( -2.187 3.847 1.210) 4.587 3.872 ( 2.187 3.847 1.210) 4.587 6.294 ( -1.965 -0.829 0.628) 2.223 6.294 ( 1.965 -0.829 0.628) 2.223 6.436 ( -2.672 -5.303 -1.391) 6.099 6.436 ( 2.672 -5.303 -1.391) 6.099 6.531 ( -1.330 -2.176 0.691) 2.642 6.531 ( 1.330 -2.176 0.691) 2.642 6.620 ( -0.605 -5.481 -0.272) 5.521 6.620 ( 0.605 -5.481 -0.272) 5.521 9.097 ( -0.988 0.580 0.664) 1.325 9.097 ( 0.988 0.580 0.664) 1.325 9.161 ( -0.480 -1.929 -0.335) 2.016 9.161 ( 0.480 -1.929 -0.335) 2.016 ======================= Grid point 133 (53/84) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 -1.018 1.012) 1.435 1.308 ( 0.000 1.018 1.012) 1.435 1.507 ( 0.000 -4.569 -1.790) 4.907 1.507 ( 0.000 4.569 -1.790) 4.907 1.574 ( 0.000 -0.006 0.454) 0.454 1.574 ( 0.000 0.006 0.454) 0.454 1.633 ( 0.000 -3.888 -0.034) 3.888 1.633 ( 0.000 3.888 -0.034) 3.888 2.078 ( 0.000 -6.791 1.519) 6.959 2.078 ( 0.000 6.791 1.519) 6.959 2.206 ( 0.000 -3.301 -1.927) 3.822 2.206 ( 0.000 3.301 -1.927) 3.822 2.416 ( 0.000 -2.982 0.756) 3.077 2.416 ( 0.000 2.982 0.756) 3.077 2.472 ( 0.000 -1.701 1.103) 2.028 2.472 ( 0.000 1.701 1.103) 2.028 2.612 ( 0.000 -3.969 -2.828) 4.873 2.612 ( 0.000 3.969 -2.828) 4.873 2.842 ( 0.000 -2.882 0.176) 2.888 2.842 ( 0.000 2.882 0.176) 2.888 3.716 ( 0.000 -3.023 -2.497) 3.921 3.716 ( 0.000 3.023 -2.497) 3.921 4.046 ( 0.000 -1.521 2.044) 2.548 4.046 ( 0.000 1.521 2.044) 2.548 6.222 ( 0.000 -0.239 -0.831) 0.865 6.222 ( 0.000 0.239 -0.831) 0.865 6.389 ( 0.000 -0.779 0.519) 0.936 6.389 ( 0.000 0.779 0.519) 0.936 6.536 ( 0.000 -1.496 1.821) 2.356 6.536 ( 0.000 1.496 1.821) 2.356 6.606 ( 0.000 -2.103 -1.564) 2.621 6.606 ( 0.000 2.103 -1.564) 2.621 9.115 ( 0.000 -1.554 0.096) 1.557 9.115 ( 0.000 1.554 0.096) 1.557 9.178 ( 0.000 -0.300 -0.060) 0.306 9.178 ( 0.000 0.300 -0.060) 0.306 ======================= Grid point 135 (54/84) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -0.450 -1.447 1.298) 1.995 1.302 ( -0.450 1.447 1.298) 1.995 1.466 ( -3.281 -4.338 -0.373) 5.452 1.466 ( -3.281 4.338 -0.373) 5.452 1.595 ( 1.438 -0.207 -0.695) 1.610 1.595 ( 1.438 0.207 -0.695) 1.610 1.636 ( 0.227 -3.528 -0.417) 3.560 1.636 ( 0.227 3.528 -0.417) 3.560 2.089 ( 1.056 -6.162 1.357) 6.398 2.089 ( 1.056 6.162 1.357) 6.398 2.199 ( -0.634 -3.686 -1.459) 4.014 2.199 ( -0.634 3.686 -1.459) 4.014 2.429 ( 1.025 -2.698 0.543) 2.937 2.429 ( 1.025 2.698 0.543) 2.937 2.471 ( -0.077 -1.653 0.875) 1.872 2.471 ( -0.077 1.653 0.875) 1.872 2.621 ( 1.087 -3.498 -2.500) 4.435 2.621 ( 1.087 3.498 -2.500) 4.435 2.826 ( -1.578 -3.151 0.058) 3.524 2.826 ( -1.578 3.151 0.058) 3.524 3.740 ( 2.362 -2.277 -2.019) 3.852 3.740 ( 2.362 2.277 -2.019) 3.852 4.025 ( -2.078 -1.614 1.864) 3.224 4.025 ( -2.078 1.614 1.864) 3.224 6.237 ( 1.525 -1.496 -0.718) 2.254 6.237 ( 1.525 1.496 -0.718) 2.254 6.387 ( -0.282 -1.518 0.472) 1.615 6.387 ( -0.282 1.518 0.472) 1.615 6.532 ( -0.331 -1.688 1.389) 2.211 6.532 ( -0.331 1.688 1.389) 2.211 6.592 ( -1.313 -1.098 -1.210) 2.096 6.592 ( -1.313 1.098 -1.210) 2.096 9.113 ( -0.152 -1.647 0.139) 1.659 9.113 ( -0.152 1.647 0.139) 1.659 9.168 ( -0.969 -0.709 0.014) 1.201 9.168 ( -0.969 0.709 0.014) 1.201 ======================= Grid point 137 (55/84) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 0.703 -2.522 1.642) 3.090 1.302 ( 0.703 2.522 1.642) 3.090 1.396 ( -3.568 -4.257 0.801) 5.612 1.396 ( -3.568 4.257 0.801) 5.612 1.620 ( 1.024 -1.134 -1.274) 1.990 1.620 ( 1.024 1.134 -1.274) 1.990 1.639 ( 0.018 -2.845 -1.024) 3.023 1.639 ( 0.018 2.845 -1.024) 3.023 2.117 ( 1.750 -4.830 0.943) 5.223 2.117 ( 1.750 4.830 0.943) 5.223 2.182 ( -1.107 -3.947 -0.472) 4.126 2.182 ( -1.107 3.947 -0.472) 4.126 2.446 ( 0.614 -2.107 0.153) 2.200 2.446 ( 0.614 2.107 0.153) 2.200 2.466 ( -0.425 -0.874 0.366) 1.038 2.466 ( -0.425 0.874 0.366) 1.038 2.659 ( 2.691 -2.698 -1.640) 4.149 2.659 ( 2.691 2.698 -1.640) 4.149 2.782 ( -2.781 -3.432 -0.318) 4.429 2.782 ( -2.781 3.432 -0.318) 4.429 3.804 ( 3.909 -0.720 -0.876) 4.070 3.804 ( 3.909 0.720 -0.876) 4.070 3.967 ( -3.638 -1.554 1.310) 4.167 3.967 ( -3.638 1.554 1.310) 4.167 6.279 ( 2.582 -2.813 -0.472) 3.847 6.279 ( 2.582 2.813 -0.472) 3.847 6.372 ( -1.335 -3.105 0.231) 3.388 6.372 ( -1.335 3.105 0.231) 3.388 6.527 ( -0.039 -2.100 0.561) 2.174 6.527 ( -0.039 2.100 0.561) 2.174 6.561 ( -1.609 -1.241 -0.417) 2.074 6.561 ( -1.609 1.241 -0.417) 2.074 9.112 ( 0.168 -1.742 0.224) 1.764 9.112 ( 0.168 1.742 0.224) 1.764 9.144 ( -1.291 -1.240 0.163) 1.798 9.144 ( -1.291 1.240 0.163) 1.798 ======================= Grid point 139 (56/84) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -2.379 -3.978 1.476) 4.864 1.334 ( 2.072 -3.935 1.476) 4.685 1.334 ( -2.072 3.935 1.476) 4.685 1.334 ( 2.379 3.978 1.476) 4.864 1.635 ( -0.461 -2.046 -1.326) 2.482 1.635 ( 0.460 -2.046 -1.326) 2.482 1.635 ( -0.460 2.046 -1.326) 2.482 1.635 ( 0.461 2.046 -1.326) 2.482 2.153 ( -1.694 -4.166 0.368) 4.513 2.153 ( 1.608 -4.158 0.368) 4.473 2.153 ( -1.608 4.158 0.368) 4.473 2.153 ( 1.694 4.166 0.368) 4.513 2.456 ( -0.236 -2.218 0.085) 2.232 2.456 ( 0.122 -2.216 0.085) 2.221 2.456 ( -0.122 2.216 0.085) 2.221 2.456 ( 0.236 2.218 0.085) 2.232 2.720 ( -3.207 -3.254 -0.896) 4.656 2.720 ( 2.660 -3.129 -0.896) 4.203 2.720 ( -2.660 3.129 -0.896) 4.203 2.720 ( 3.207 3.254 -0.896) 4.656 3.887 ( -3.717 -1.695 0.363) 4.102 3.887 ( -2.466 -0.970 0.363) 2.675 3.887 ( 2.466 0.970 0.363) 2.675 3.887 ( 3.717 1.695 0.363) 4.102 6.332 ( -2.433 -4.031 -0.170) 4.712 6.332 ( 2.090 -3.983 -0.170) 4.501 6.332 ( -2.090 3.983 -0.170) 4.501 6.332 ( 2.433 4.031 -0.170) 4.712 6.535 ( -0.872 -2.437 0.113) 2.591 6.535 ( 0.831 -2.434 0.113) 2.574 6.535 ( -0.831 2.434 0.113) 2.574 6.535 ( 0.872 2.437 0.113) 2.591 9.122 ( -0.831 -1.689 0.253) 1.899 9.122 ( 0.788 -1.684 0.253) 1.876 9.122 ( -0.788 1.684 0.253) 1.876 9.122 ( 0.831 1.689 0.253) 1.899 ======================= Grid point 182 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 0.000 12.054) 12.054 0.609 ( 0.000 0.000 -0.287) 0.287 0.632 ( 0.000 0.000 10.723) 10.723 0.796 ( 0.000 0.000 -6.403) 6.403 0.940 ( 0.000 0.000 -0.750) 0.750 0.982 ( 0.000 0.000 -0.116) 0.116 1.579 ( 0.000 0.000 2.556) 2.556 1.628 ( 0.000 0.000 -2.270) 2.270 1.681 ( 0.000 0.000 5.237) 5.237 1.770 ( 0.000 0.000 -3.080) 3.080 1.795 ( 0.000 0.000 -0.940) 0.940 1.807 ( 0.000 0.000 8.923) 8.923 1.827 ( 0.000 0.000 -3.340) 3.340 1.948 ( 0.000 0.000 -4.332) 4.332 1.991 ( 0.000 0.000 6.006) 6.006 2.111 ( 0.000 0.000 -5.308) 5.308 2.231 ( 0.000 0.000 3.777) 3.777 2.321 ( 0.000 0.000 -4.601) 4.601 3.131 ( 0.000 0.000 1.032) 1.032 3.185 ( 0.000 0.000 -4.540) 4.540 3.698 ( 0.000 0.000 4.179) 4.179 3.763 ( 0.000 0.000 -2.521) 2.521 4.119 ( 0.000 0.000 4.260) 4.260 4.199 ( 0.000 0.000 -3.708) 3.708 5.442 ( 0.000 0.000 1.792) 1.792 5.472 ( 0.000 0.000 -1.239) 1.239 6.598 ( 0.000 0.000 1.251) 1.251 6.622 ( 0.000 0.000 -1.207) 1.207 7.128 ( 0.000 0.000 2.523) 2.523 7.196 ( 0.000 0.000 -4.281) 4.281 7.563 ( 0.000 0.000 1.736) 1.736 7.573 ( 0.000 0.000 0.635) 0.635 9.241 ( 0.000 0.000 1.464) 1.464 9.278 ( 0.000 0.000 -2.097) 2.097 9.310 ( 0.000 0.000 0.540) 0.540 9.322 ( 0.000 0.000 -0.533) 0.533 ======================= Grid point 183 (58/84) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 2.837 0.000 12.782) 13.093 0.644 ( 1.154 0.000 9.222) 9.294 0.652 ( 3.143 0.000 -4.739) 5.687 0.787 ( -0.965 0.000 -5.578) 5.661 0.993 ( 5.000 0.000 3.263) 5.971 1.035 ( 5.435 0.000 -0.590) 5.467 1.576 ( -0.228 0.000 2.298) 2.310 1.621 ( -0.697 0.000 -2.181) 2.290 1.633 ( -4.880 0.000 6.017) 7.747 1.740 ( -4.114 0.000 -4.522) 6.113 1.794 ( 0.019 0.000 -1.568) 1.569 1.797 ( -1.923 0.000 -0.467) 1.979 1.830 ( 2.111 0.000 8.241) 8.507 1.953 ( 0.372 0.000 -3.243) 3.264 1.957 ( -2.191 0.000 5.174) 5.619 2.090 ( -2.242 0.000 -6.999) 7.350 2.232 ( 0.176 0.000 3.031) 3.036 2.313 ( -0.797 0.000 -4.339) 4.412 3.141 ( 1.566 0.000 2.533) 2.978 3.222 ( 3.148 0.000 -5.777) 6.579 3.672 ( -3.046 0.000 4.069) 5.083 3.723 ( -3.990 0.000 -1.218) 4.171 4.110 ( -0.286 0.000 4.199) 4.208 4.187 ( -1.023 0.000 -3.399) 3.550 5.451 ( 0.926 0.000 1.585) 1.835 5.478 ( 0.532 0.000 -1.051) 1.178 6.601 ( 0.345 0.000 1.116) 1.169 6.623 ( 0.022 0.000 -1.017) 1.018 7.130 ( 0.342 0.000 2.338) 2.363 7.192 ( -0.351 0.000 -3.841) 3.857 7.510 ( -4.218 0.000 3.152) 5.265 7.542 ( -3.342 0.000 -0.247) 3.351 9.240 ( -2.597 0.000 2.782) 3.806 9.252 ( 0.855 0.000 2.135) 2.300 9.300 ( 0.150 0.000 -1.649) 1.656 9.340 ( 0.068 0.000 -3.685) 3.686 ======================= Grid point 184 (59/84) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 6.927 0.000 8.224) 10.752 0.676 ( 2.000 0.000 5.433) 5.790 0.699 ( 1.039 0.000 -4.388) 4.510 0.759 ( -1.784 0.000 -3.079) 3.558 1.125 ( 8.159 0.000 6.428) 10.387 1.186 ( 9.093 0.000 -0.813) 9.130 1.498 ( -8.159 0.000 5.983) 10.117 1.574 ( 0.148 0.000 1.297) 1.306 1.598 ( -9.273 0.000 -3.292) 9.840 1.602 ( -1.061 0.000 -1.524) 1.857 1.782 ( 0.236 0.000 -0.045) 0.240 1.799 ( 0.317 0.000 -1.896) 1.922 1.881 ( 2.834 0.000 6.330) 6.935 1.932 ( -0.182 0.000 1.139) 1.153 1.955 ( -0.425 0.000 -0.234) 0.485 2.028 ( -3.722 0.000 -7.148) 8.059 2.241 ( 0.775 0.000 0.871) 1.165 2.291 ( -1.366 0.000 -3.458) 3.718 3.202 ( 4.545 0.000 3.763) 5.901 3.294 ( 3.683 0.000 -5.528) 6.642 3.568 ( -6.543 0.000 4.572) 7.982 3.622 ( -5.914 0.000 -1.261) 6.047 4.121 ( 1.191 0.000 2.446) 2.721 4.166 ( -0.965 0.000 -1.943) 2.169 5.473 ( 1.081 0.000 1.016) 1.483 5.488 ( 0.377 0.000 -0.519) 0.642 6.610 ( 0.467 0.000 0.724) 0.861 6.622 ( -0.104 0.000 -0.514) 0.524 7.145 ( 1.175 0.000 1.455) 1.870 7.184 ( -0.473 0.000 -2.381) 2.427 7.430 ( -3.160 0.000 2.640) 4.118 7.461 ( -4.140 0.000 -0.568) 4.179 9.210 ( -0.283 0.000 4.113) 4.123 9.258 ( -0.983 0.000 3.374) 3.514 9.304 ( 0.770 0.000 -4.890) 4.951 9.336 ( -0.242 0.000 -3.540) 3.549 ======================= Grid point 185 (60/84) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -3.650 0.000 1.703) 4.028 0.676 ( 3.650 0.000 1.703) 4.028 0.719 ( -2.219 0.000 0.871) 2.384 0.719 ( 2.219 0.000 0.871) 2.384 1.291 ( -6.359 0.000 6.111) 8.819 1.291 ( 6.359 0.000 6.111) 8.819 1.411 ( -7.301 0.000 -1.989) 7.567 1.411 ( 7.301 0.000 -1.989) 7.567 1.583 ( -0.778 0.000 -0.210) 0.806 1.583 ( 0.778 0.000 -0.210) 0.806 1.795 ( -0.718 0.000 -0.527) 0.891 1.795 ( 0.718 0.000 -0.527) 0.891 1.931 ( -1.980 0.000 3.410) 3.943 1.931 ( 1.980 0.000 3.410) 3.943 1.958 ( -2.823 0.000 -4.232) 5.087 1.958 ( 2.823 0.000 -4.232) 5.087 2.263 ( -1.392 0.000 -1.699) 2.196 2.263 ( 1.392 0.000 -1.699) 2.196 3.303 ( -4.232 0.000 1.793) 4.596 3.303 ( 4.232 0.000 1.793) 4.596 3.514 ( -3.189 0.000 -0.880) 3.308 3.514 ( 3.189 0.000 -0.880) 3.308 4.146 ( -1.165 0.000 0.241) 1.190 4.146 ( 1.165 0.000 0.241) 1.190 5.489 ( -0.413 0.000 0.239) 0.477 5.489 ( 0.413 0.000 0.239) 0.477 6.618 ( -0.332 0.000 0.133) 0.358 6.618 ( 0.332 0.000 0.133) 0.358 7.170 ( -1.070 0.000 -0.221) 1.093 7.170 ( 1.070 0.000 -0.221) 1.093 7.405 ( -0.917 0.000 0.489) 1.039 7.405 ( 0.917 0.000 0.489) 1.039 9.225 ( -1.629 0.000 2.999) 3.413 9.225 ( 1.629 0.000 2.999) 3.413 9.325 ( -0.977 0.000 -3.696) 3.823 9.325 ( 0.977 0.000 -3.696) 3.823 ======================= Grid point 189 (61/84) ======================= q-point: ( 0.00 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 5.380 6.425) 8.381 0.513 ( 0.000 5.999 0.168) 6.001 0.915 ( 0.000 10.749 -0.845) 10.782 0.935 ( 0.000 13.001 -2.849) 13.310 1.097 ( 0.000 15.658 6.586) 16.986 1.171 ( 0.000 15.014 0.007) 15.014 1.637 ( 0.000 1.862 4.177) 4.573 1.681 ( 0.000 0.743 2.773) 2.871 1.716 ( 0.000 2.103 -3.754) 4.302 1.727 ( 0.000 -1.559 -1.087) 1.900 1.758 ( 0.000 4.764 1.085) 4.886 1.803 ( 0.000 3.743 -3.738) 5.290 1.976 ( 0.000 6.281 2.688) 6.832 2.060 ( 0.000 4.514 -5.028) 6.756 2.261 ( 0.000 12.091 5.798) 13.409 2.374 ( 0.000 11.405 -5.593) 12.702 2.449 ( 0.000 21.084 2.648) 21.250 2.531 ( 0.000 24.577 -6.521) 25.428 3.136 ( 0.000 1.410 1.227) 1.869 3.190 ( 0.000 0.709 -4.173) 4.232 3.643 ( 0.000 -5.445 2.997) 6.215 3.679 ( 0.000 -7.773 -0.074) 7.773 3.951 ( 0.000 -10.422 3.407) 10.965 4.027 ( 0.000 -12.880 -3.738) 13.411 5.757 ( 0.000 22.079 5.023) 22.643 5.923 ( 0.000 32.821 -13.626) 35.537 6.602 ( 0.000 0.124 1.092) 1.099 6.627 ( 0.000 0.095 -1.455) 1.458 7.082 ( 0.000 -4.228 2.343) 4.834 7.143 ( 0.000 -4.965 -3.730) 6.210 7.475 ( 0.000 -8.287 1.375) 8.400 7.480 ( 0.000 -8.784 0.928) 8.833 9.229 ( 0.000 -2.045 1.815) 2.734 9.258 ( 0.000 -3.714 0.782) 3.796 9.260 ( 0.000 -4.144 0.139) 4.147 9.267 ( 0.000 -1.043 -1.944) 2.206 ======================= Grid point 190 (62/84) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 6.913 8.754 4.586) 12.060 0.579 ( 6.108 4.194 -0.098) 7.410 0.906 ( 0.530 14.435 3.581) 14.882 0.992 ( 3.655 11.810 -4.094) 13.023 1.111 ( 1.479 11.469 3.681) 12.136 1.154 ( -1.048 13.703 0.661) 13.759 1.616 ( -2.954 1.869 4.813) 5.949 1.650 ( -2.675 1.939 1.892) 3.808 1.710 ( -1.552 -1.413 -1.006) 2.327 1.719 ( 0.215 3.418 -3.017) 4.564 1.753 ( -0.342 2.196 0.077) 2.223 1.790 ( -1.106 3.098 -3.707) 4.957 1.982 ( 0.573 7.282 2.588) 7.749 2.064 ( 0.292 4.634 -4.901) 6.751 2.246 ( -1.419 13.771 5.276) 14.815 2.350 ( -2.633 14.576 -5.132) 15.675 2.436 ( -0.928 19.774 1.804) 19.878 2.494 ( -2.898 22.030 -4.215) 22.616 3.153 ( 1.871 1.854 1.752) 3.164 3.218 ( 2.525 0.003 -4.780) 5.406 3.615 ( -3.052 -5.488 2.620) 6.804 3.637 ( -3.886 -7.693 0.652) 8.644 3.966 ( 1.488 -9.799 2.732) 10.281 4.029 ( 0.246 -11.966 -3.124) 12.369 5.748 ( -0.745 21.253 4.075) 21.653 5.875 ( -4.176 30.232 -9.819) 32.060 6.608 ( 0.508 0.285 0.846) 1.027 6.629 ( 0.109 0.188 -1.226) 1.245 7.084 ( 0.238 -4.309 2.115) 4.805 7.138 ( -0.426 -5.033 -3.333) 6.051 7.425 ( -3.731 -7.971 2.993) 9.296 7.457 ( -2.816 -8.020 -0.362) 8.508 9.207 ( -1.772 -2.831 3.160) 4.597 9.246 ( 0.560 -0.570 1.823) 1.990 9.262 ( 0.044 -3.676 -2.330) 4.353 9.298 ( 1.168 -2.655 -2.469) 3.809 ======================= Grid point 191 (63/84) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 8.119 11.160 2.859) 14.094 0.718 ( 6.584 5.552 -0.379) 8.621 0.933 ( 1.746 17.310 5.853) 18.356 1.021 ( -1.604 17.311 -2.252) 17.530 1.152 ( 3.676 3.895 3.351) 6.318 1.194 ( 4.987 5.038 -1.279) 7.203 1.513 ( -6.450 3.111 4.081) 8.242 1.566 ( -6.168 2.554 -0.928) 6.740 1.691 ( -0.011 0.826 0.738) 1.108 1.716 ( -0.616 5.992 -0.428) 6.039 1.754 ( 0.527 -2.158 -2.574) 3.400 1.773 ( -0.497 1.211 -3.357) 3.603 1.999 ( 1.192 8.361 1.580) 8.592 2.061 ( -0.884 5.233 -3.927) 6.601 2.215 ( -1.124 17.292 3.330) 17.646 2.278 ( -3.923 18.851 -2.993) 19.486 2.424 ( -0.200 17.473 0.703) 17.489 2.448 ( -1.542 17.299 -1.442) 17.427 3.212 ( 4.038 1.537 2.210) 4.853 3.279 ( 3.276 -1.006 -4.471) 5.634 3.517 ( -5.916 -4.572 3.129) 8.105 3.548 ( -5.008 -6.603 -0.417) 8.298 4.001 ( 1.736 -9.402 1.440) 9.668 4.034 ( 0.081 -10.548 -1.618) 10.671 5.736 ( -0.332 19.976 2.079) 20.087 5.792 ( -3.599 24.692 -3.822) 25.244 6.619 ( 0.550 0.479 0.398) 0.831 6.630 ( -0.000 0.373 -0.695) 0.789 7.095 ( 0.899 -4.677 1.239) 4.921 7.128 ( -0.557 -5.202 -2.055) 5.621 7.356 ( -2.682 -6.976 2.503) 7.881 7.387 ( -3.650 -7.008 -0.673) 7.930 9.189 ( 0.033 -1.764 3.170) 3.628 9.236 ( -1.409 -2.325 0.945) 2.879 9.279 ( 1.453 -1.737 -2.415) 3.311 9.311 ( 0.198 -2.060 -2.692) 3.396 ======================= Grid point 192 (64/84) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -1.164 9.562 1.728) 9.787 0.783 ( 1.164 9.562 1.728) 9.787 0.970 ( -2.396 18.180 1.551) 18.403 0.970 ( 2.396 18.180 1.551) 18.403 1.245 ( -3.076 -0.023 2.395) 3.898 1.245 ( 3.076 -0.023 2.395) 3.898 1.448 ( -3.103 4.772 -0.590) 5.723 1.448 ( 3.103 4.772 -0.590) 5.723 1.701 ( -0.809 3.785 1.013) 4.000 1.701 ( 0.809 3.785 1.013) 4.000 1.765 ( -0.450 -1.258 -3.378) 3.632 1.765 ( 0.450 -1.258 -3.378) 3.632 2.030 ( -1.883 7.466 -1.079) 7.775 2.030 ( 1.883 7.466 -1.079) 7.775 2.220 ( -1.678 18.839 0.045) 18.913 2.220 ( 1.678 18.839 0.045) 18.913 2.428 ( -0.581 16.287 -0.162) 16.298 2.428 ( 0.581 16.287 -0.162) 16.298 3.296 ( -3.128 -0.144 0.534) 3.177 3.296 ( 3.128 -0.144 0.534) 3.177 3.460 ( -2.225 -4.834 -0.325) 5.331 3.460 ( 2.225 -4.834 -0.325) 5.331 4.027 ( -0.820 -9.712 0.012) 9.746 4.027 ( 0.820 -9.712 0.012) 9.746 5.743 ( -1.295 20.670 -0.204) 20.712 5.743 ( 1.295 20.670 -0.204) 20.712 6.628 ( -0.291 0.501 -0.112) 0.590 6.628 ( 0.291 0.501 -0.112) 0.590 7.115 ( -0.899 -5.164 -0.229) 5.246 7.115 ( 0.899 -5.164 -0.229) 5.246 7.337 ( -0.920 -6.469 0.446) 6.549 7.337 ( 0.920 -6.469 0.446) 6.549 9.205 ( -1.432 -1.794 1.749) 2.885 9.205 ( 1.432 -1.794 1.749) 2.885 9.304 ( -0.895 -1.791 -2.519) 3.218 9.304 ( 0.895 -1.791 -2.519) 3.218 ======================= Grid point 196 (65/84) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 15.588 4.476) 16.218 0.776 ( 0.000 16.568 -5.079) 17.329 1.164 ( 0.000 11.646 -0.517) 11.658 1.182 ( 0.000 11.237 -2.835) 11.589 1.459 ( 0.000 15.983 3.937) 16.461 1.481 ( 0.000 12.214 0.924) 12.249 1.667 ( 0.000 -2.950 1.591) 3.351 1.690 ( 0.000 -0.487 -0.638) 0.803 1.704 ( 0.000 1.122 -0.999) 1.502 1.710 ( 0.000 3.604 0.133) 3.606 1.828 ( 0.000 0.661 0.825) 1.058 1.867 ( 0.000 3.654 -1.487) 3.945 2.154 ( 0.000 8.608 0.104) 8.609 2.182 ( 0.000 7.061 -2.368) 7.448 2.521 ( 0.000 10.970 4.598) 11.895 2.602 ( 0.000 8.223 -3.561) 8.961 2.861 ( 0.000 10.943 1.571) 11.055 2.878 ( 0.000 16.612 -0.108) 16.612 3.178 ( 0.000 -1.564 2.854) 3.254 3.224 ( 0.000 2.250 -1.544) 2.729 3.477 ( 0.000 -9.006 1.642) 9.154 3.533 ( 0.000 -2.144 -3.136) 3.799 3.759 ( 0.000 -8.674 0.793) 8.710 3.788 ( 0.000 -8.656 -1.651) 8.812 6.189 ( 0.000 17.099 10.634) 20.136 6.455 ( 0.000 16.869 -16.418) 23.539 6.585 ( 0.000 -2.100 0.345) 2.129 6.604 ( 0.000 -2.791 -1.657) 3.245 6.967 ( 0.000 -6.453 1.636) 6.657 7.004 ( 0.000 -7.975 -2.189) 8.270 7.234 ( 0.000 -14.200 0.809) 14.223 7.239 ( 0.000 -13.837 0.402) 13.843 9.157 ( 0.000 -2.717 1.564) 3.135 9.171 ( 0.000 -3.759 -0.066) 3.760 9.228 ( 0.000 -0.754 0.302) 0.812 9.242 ( 0.000 -1.256 -1.099) 1.669 ======================= Grid point 197 (66/84) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 5.432 13.432 5.394) 15.460 0.836 ( 5.447 16.056 -4.823) 17.628 1.182 ( 1.839 11.762 0.344) 11.910 1.209 ( 2.475 10.158 -2.735) 10.807 1.433 ( -2.520 14.454 2.452) 14.876 1.454 ( -2.324 12.385 0.456) 12.609 1.660 ( -0.883 -2.122 1.408) 2.695 1.691 ( -0.523 2.275 -1.287) 2.666 1.694 ( -1.054 2.835 1.363) 3.318 1.700 ( -0.377 0.669 -0.667) 1.017 1.814 ( -1.223 0.664 -0.403) 1.449 1.842 ( -2.471 3.562 -1.433) 4.566 2.157 ( 0.421 7.935 0.502) 7.962 2.190 ( 0.518 7.215 -2.462) 7.641 2.516 ( -0.433 10.581 4.110) 11.359 2.587 ( -1.417 7.771 -3.132) 8.497 2.851 ( -0.889 13.355 1.716) 13.494 2.869 ( -0.941 16.982 -0.044) 17.008 3.200 ( 2.050 -0.964 2.682) 3.511 3.244 ( 1.790 2.298 -1.453) 3.255 3.450 ( -2.488 -8.337 1.229) 8.787 3.499 ( -3.138 -2.297 -3.010) 4.918 3.770 ( 0.965 -9.115 1.031) 9.224 3.799 ( 0.771 -9.009 -1.569) 9.177 6.172 ( -1.472 17.081 8.895) 19.314 6.390 ( -5.804 17.302 -13.212) 22.530 6.594 ( 0.675 -2.001 -0.057) 2.113 6.608 ( 0.358 -2.629 -1.415) 3.007 6.965 ( -0.114 -6.731 1.373) 6.871 6.998 ( -0.616 -8.090 -1.933) 8.341 7.200 ( -2.340 -13.073 2.250) 13.470 7.229 ( -1.536 -13.236 -0.820) 13.350 9.151 ( -0.331 -2.104 1.611) 2.671 9.175 ( 0.172 -3.716 -0.874) 3.822 9.233 ( 0.549 -0.765 0.563) 1.097 9.253 ( 0.781 -1.835 -1.256) 2.357 ======================= Grid point 198 (67/84) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 8.339 10.331 5.030) 14.197 0.958 ( 5.713 13.919 -2.359) 15.230 1.232 ( 3.027 11.200 2.152) 11.799 1.269 ( 3.274 7.998 -1.524) 8.775 1.369 ( -3.425 12.980 0.752) 13.445 1.406 ( -2.437 11.178 -1.684) 11.563 1.612 ( -3.210 5.245 2.369) 6.590 1.654 ( -2.981 4.923 -1.688) 5.998 1.690 ( 0.817 0.750 0.954) 1.463 1.712 ( 1.194 -0.402 -1.631) 2.061 1.781 ( -3.128 2.348 -0.720) 3.977 1.786 ( -1.601 0.483 -2.083) 2.671 2.168 ( 0.634 7.148 0.224) 7.179 2.193 ( -0.310 6.989 -2.081) 7.299 2.510 ( 0.055 9.927 2.601) 10.262 2.553 ( -1.872 7.915 -1.664) 8.301 2.833 ( -0.703 16.383 1.545) 16.470 2.846 ( -1.222 17.549 0.363) 17.596 3.250 ( 2.786 -0.455 2.138) 3.541 3.284 ( 2.059 1.980 -0.882) 2.990 3.394 ( -2.807 -5.886 0.320) 6.529 3.427 ( -3.752 -1.553 -2.336) 4.685 3.791 ( 1.058 -10.027 0.685) 10.106 3.810 ( 0.229 -9.906 -0.999) 9.959 6.148 ( -0.498 17.191 4.735) 17.838 6.262 ( -6.256 17.934 -6.810) 20.178 6.607 ( 0.597 -2.113 -0.184) 2.204 6.615 ( 0.244 -2.340 -0.933) 2.531 6.964 ( 0.101 -7.586 0.696) 7.619 6.983 ( -0.781 -8.381 -1.171) 8.499 7.160 ( -1.376 -11.312 1.944) 11.560 7.188 ( -2.267 -11.559 -0.914) 11.814 9.151 ( 0.330 -1.669 1.037) 1.993 9.174 ( -0.371 -3.065 -1.116) 3.283 9.248 ( 0.894 -1.369 0.195) 1.646 9.265 ( 0.286 -2.235 -1.170) 2.539 ======================= Grid point 199 (68/84) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -2.199 10.754 1.882) 11.137 1.005 ( 2.199 10.754 1.882) 11.137 1.288 ( -2.273 9.594 3.338) 10.409 1.288 ( 2.273 9.594 3.338) 10.409 1.353 ( -2.671 10.019 -2.589) 10.688 1.353 ( 2.671 10.019 -2.589) 10.688 1.592 ( -1.948 8.209 -1.224) 8.525 1.592 ( 1.948 8.209 -1.224) 8.525 1.718 ( -1.605 0.254 0.412) 1.676 1.718 ( 1.605 0.254 0.412) 1.676 1.753 ( -1.282 0.407 -2.112) 2.504 1.753 ( 1.282 0.407 -2.112) 2.504 2.182 ( -0.698 6.825 -1.002) 6.933 2.182 ( 0.698 6.825 -1.002) 6.933 2.522 ( -1.115 9.058 0.452) 9.138 2.522 ( 1.115 9.058 0.452) 9.138 2.829 ( -0.330 17.408 0.988) 17.439 2.829 ( 0.330 17.408 0.988) 17.439 3.300 ( -1.542 -0.896 1.386) 2.259 3.300 ( 1.542 -0.896 1.386) 2.259 3.368 ( -1.392 -0.984 -1.749) 2.442 3.368 ( 1.392 -0.984 -1.749) 2.442 3.807 ( -0.492 -10.445 -0.143) 10.458 3.807 ( 0.492 -10.445 -0.143) 10.458 6.169 ( -2.884 17.628 -0.529) 17.870 6.169 ( 2.884 17.628 -0.529) 17.870 6.615 ( -0.209 -2.168 -0.463) 2.227 6.615 ( 0.209 -2.168 -0.463) 2.227 6.970 ( -0.495 -8.371 -0.177) 8.388 6.970 ( 0.495 -8.371 -0.177) 8.388 7.154 ( -0.837 -10.548 0.260) 10.585 7.154 ( 0.837 -10.548 0.260) 10.585 9.162 ( -0.698 -2.115 -0.125) 2.231 9.162 ( 0.698 -2.115 -0.125) 2.231 9.263 ( -0.482 -2.046 -0.633) 2.195 9.263 ( 0.482 -2.046 -0.633) 2.195 ======================= Grid point 203 (69/84) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 16.432 4.350) 16.998 1.124 ( 0.000 15.930 -6.035) 17.034 1.352 ( 0.000 6.137 -0.190) 6.140 1.381 ( 0.000 7.534 -2.824) 8.046 1.583 ( 0.000 -2.758 0.401) 2.787 1.586 ( 0.000 -0.144 -0.215) 0.259 1.681 ( 0.000 2.822 2.549) 3.803 1.702 ( 0.000 0.772 1.466) 1.657 1.759 ( 0.000 3.224 -2.441) 4.043 1.771 ( 0.000 3.368 -2.667) 4.296 1.921 ( 0.000 7.507 3.625) 8.336 1.967 ( 0.000 6.174 -1.041) 6.261 2.311 ( 0.000 6.444 -0.076) 6.444 2.323 ( 0.000 5.886 -0.996) 5.970 2.659 ( 0.000 -0.385 1.924) 1.962 2.663 ( 0.000 3.151 1.659) 3.561 2.981 ( 0.000 -10.229 3.395) 10.778 3.012 ( 0.000 -4.383 0.031) 4.383 3.098 ( 0.000 4.454 -1.368) 4.659 3.111 ( 0.000 -11.267 -2.615) 11.566 3.536 ( 0.000 13.239 3.855) 13.788 3.571 ( 0.000 -3.035 1.079) 3.221 3.656 ( 0.000 6.087 -0.665) 6.123 3.689 ( 0.000 -0.963 -3.270) 3.409 6.401 ( 0.000 2.112 8.139) 8.409 6.503 ( 0.000 -6.344 -2.473) 6.809 6.529 ( 0.000 -1.976 1.325) 2.379 6.627 ( 0.000 -0.251 -6.948) 6.952 6.834 ( 0.000 -8.230 0.471) 8.244 6.855 ( 0.000 -3.160 -1.555) 3.522 6.932 ( 0.000 -14.035 -0.560) 14.046 6.949 ( 0.000 -12.804 -1.094) 12.851 9.116 ( 0.000 -1.616 0.700) 1.761 9.127 ( 0.000 -0.508 -0.276) 0.578 9.213 ( 0.000 -0.737 0.038) 0.738 9.218 ( 0.000 -1.012 -0.448) 1.107 ======================= Grid point 204 (70/84) ======================= q-point: ( 0.17 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 2.197 15.075 5.438) 16.176 1.159 ( 3.065 14.242 -6.155) 15.815 1.367 ( 1.420 6.045 -0.055) 6.210 1.394 ( 1.285 7.104 -2.710) 7.711 1.559 ( -2.043 0.128 -0.198) 2.057 1.566 ( -2.052 -1.044 -0.794) 2.435 1.678 ( -0.006 2.525 3.147) 4.035 1.698 ( -0.406 0.809 1.217) 1.516 1.758 ( -0.719 4.166 -1.997) 4.676 1.769 ( 0.367 1.876 -2.754) 3.353 1.905 ( -1.451 7.874 3.009) 8.553 1.948 ( -1.825 6.641 -1.302) 7.010 2.306 ( -0.232 6.305 0.782) 6.357 2.331 ( 0.312 5.726 -1.690) 5.978 2.648 ( -0.963 0.850 1.784) 2.198 2.651 ( -0.979 2.281 1.535) 2.918 2.965 ( -1.231 -7.420 1.966) 7.774 2.997 ( -1.769 -6.038 -0.827) 6.346 3.119 ( 3.258 -4.100 1.528) 5.456 3.170 ( 4.108 -4.297 -3.162) 6.733 3.524 ( -1.031 13.668 3.106) 14.055 3.554 ( -1.719 0.760 0.283) 1.901 3.650 ( -0.136 3.047 0.634) 3.116 3.692 ( -0.008 -0.838 -2.967) 3.083 6.394 ( -0.589 3.309 7.504) 8.222 6.507 ( 0.365 -5.816 -2.869) 6.496 6.529 ( 0.017 -2.897 0.558) 2.951 6.593 ( -3.292 1.397 -6.135) 7.101 6.817 ( -1.300 -8.430 0.676) 8.556 6.839 ( -1.589 -5.485 -1.829) 5.996 6.924 ( -0.180 -12.508 1.317) 12.578 6.954 ( -0.018 -12.000 -1.661) 12.114 9.118 ( 0.191 -1.541 0.456) 1.618 9.127 ( 0.029 -0.646 -0.341) 0.731 9.215 ( 0.169 -0.946 0.062) 0.963 9.220 ( 0.153 -1.331 -0.434) 1.408 ======================= Grid point 205 (71/84) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 5.007 11.430 5.572) 13.666 1.219 ( 2.127 10.660 -3.968) 11.571 1.400 ( 1.733 5.254 0.366) 5.544 1.423 ( 1.230 5.769 -2.020) 6.235 1.514 ( -2.078 2.354 -1.426) 3.449 1.519 ( -2.246 0.871 -1.355) 2.763 1.683 ( 0.227 2.049 1.034) 2.306 1.689 ( -0.345 0.872 0.427) 1.031 1.742 ( -0.409 3.883 0.336) 3.919 1.775 ( -0.074 1.372 -1.842) 2.298 1.874 ( -1.344 9.427 1.444) 9.631 1.904 ( -2.313 8.106 -1.478) 8.558 2.304 ( 0.050 5.804 0.476) 5.824 2.327 ( -0.663 5.529 -1.872) 5.875 2.630 ( -0.656 2.085 1.540) 2.673 2.633 ( -0.730 1.812 1.256) 2.323 2.940 ( -1.098 -6.015 0.844) 6.173 2.955 ( -2.052 -6.149 -0.425) 6.496 3.199 ( 4.126 -6.532 1.716) 7.914 3.245 ( 2.846 -5.107 -2.920) 6.535 3.500 ( -1.288 13.473 2.261) 13.722 3.514 ( -1.865 8.418 0.458) 8.634 3.655 ( 0.567 -0.301 0.845) 1.061 3.685 ( -0.660 -1.205 -1.926) 2.366 6.388 ( 0.302 5.366 4.735) 7.163 6.491 ( -3.587 3.050 -5.165) 6.988 6.529 ( 0.010 -5.328 -0.426) 5.345 6.535 ( -0.557 -3.115 -1.012) 3.322 6.795 ( -0.784 -8.682 0.530) 8.733 6.807 ( -1.385 -7.946 -0.700) 8.096 6.925 ( 0.198 -10.493 1.026) 10.544 6.946 ( -0.698 -10.932 -1.019) 11.002 9.123 ( 0.230 -1.345 0.019) 1.364 9.128 ( 0.008 -1.031 -0.433) 1.118 9.219 ( 0.215 -1.467 0.010) 1.482 9.223 ( 0.062 -1.782 -0.329) 1.813 ======================= Grid point 206 (72/84) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -3.345 8.736 1.862) 9.538 1.209 ( 3.346 8.736 1.862) 9.538 1.428 ( -0.815 4.408 0.100) 4.483 1.428 ( 0.815 4.408 0.100) 4.483 1.493 ( -0.138 3.140 -2.621) 4.093 1.493 ( 0.138 3.140 -2.621) 4.093 1.684 ( -0.227 1.824 -0.981) 2.083 1.684 ( 0.227 1.824 -0.981) 2.083 1.757 ( -1.556 2.224 1.168) 2.955 1.757 ( 1.556 2.224 1.168) 2.955 1.869 ( -0.973 9.782 -0.825) 9.865 1.869 ( 0.973 9.782 -0.825) 9.865 2.311 ( -0.732 5.478 -0.984) 5.614 2.311 ( 0.732 5.478 -0.984) 5.614 2.625 ( -0.103 2.128 1.281) 2.486 2.625 ( 0.103 2.128 1.281) 2.486 2.930 ( -0.328 -5.804 0.153) 5.815 2.930 ( 0.328 -5.804 0.153) 5.815 3.260 ( -1.499 -7.245 -0.662) 7.428 3.260 ( 1.499 -7.245 -0.662) 7.428 3.489 ( -0.495 13.070 1.453) 13.160 3.489 ( 0.495 13.070 1.453) 13.160 3.670 ( -0.822 -1.253 -0.444) 1.563 3.670 ( 0.822 -1.253 -0.444) 1.563 6.418 ( -2.836 6.155 0.026) 6.777 6.418 ( 2.836 6.155 0.026) 6.777 6.533 ( -0.144 -5.382 -1.014) 5.479 6.533 ( 0.145 -5.382 -1.014) 5.479 6.790 ( -0.299 -8.549 0.073) 8.555 6.790 ( 0.299 -8.549 0.073) 8.555 6.932 ( -0.549 -10.216 -0.022) 10.231 6.932 ( 0.549 -10.216 -0.022) 10.231 9.126 ( -0.141 -1.248 -0.320) 1.296 9.126 ( 0.141 -1.248 -0.320) 1.296 9.222 ( -0.105 -1.849 -0.151) 1.858 9.222 ( 0.105 -1.849 -0.151) 1.858 ======================= Grid point 210 (73/84) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 12.535 2.916) 12.870 1.389 ( 0.000 9.025 -2.542) 9.376 1.420 ( 0.000 0.561 0.752) 0.938 1.461 ( 0.000 -1.456 -3.054) 3.383 1.543 ( 0.000 0.754 1.578) 1.749 1.570 ( 0.000 -0.713 -0.366) 0.802 1.707 ( 0.000 -0.768 0.011) 0.768 1.715 ( 0.000 0.257 -0.603) 0.655 1.814 ( 0.000 3.137 0.934) 3.273 1.847 ( 0.000 4.895 -2.209) 5.370 2.053 ( 0.000 4.985 1.376) 5.171 2.078 ( 0.000 4.172 -1.326) 4.377 2.399 ( 0.000 1.155 -0.793) 1.401 2.401 ( 0.000 2.061 -1.153) 2.362 2.636 ( 0.000 -1.913 3.736) 4.197 2.672 ( 0.000 -2.333 0.579) 2.403 2.754 ( 0.000 -9.279 1.821) 9.456 2.795 ( 0.000 -10.591 -2.314) 10.841 2.948 ( 0.000 -6.171 4.591) 7.691 3.062 ( 0.000 -6.965 -6.423) 9.474 3.557 ( 0.000 2.444 5.520) 6.037 3.670 ( 0.000 1.045 -5.541) 5.639 3.842 ( 0.000 11.823 1.361) 11.901 3.849 ( 0.000 9.781 0.869) 9.819 6.335 ( 0.000 -5.162 1.388) 5.345 6.361 ( 0.000 -6.706 -1.286) 6.829 6.487 ( 0.000 -3.187 2.881) 4.296 6.534 ( 0.000 -6.125 -1.553) 6.319 6.651 ( 0.000 -8.639 1.801) 8.824 6.685 ( 0.000 -9.332 -1.107) 9.398 6.771 ( 0.000 -5.215 0.160) 5.218 6.804 ( 0.000 -3.458 -3.477) 4.904 9.099 ( 0.000 -0.162 1.189) 1.200 9.125 ( 0.000 0.119 -1.329) 1.335 9.197 ( 0.000 -0.830 0.147) 0.843 9.200 ( 0.000 -0.791 -0.157) 0.806 ======================= Grid point 211 (74/84) ======================= q-point: ( 0.17 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -1.072 9.739 2.714) 10.167 1.374 ( -0.733 5.008 -3.037) 5.902 1.451 ( 1.797 3.133 0.888) 3.720 1.468 ( 0.629 -0.142 -1.107) 1.282 1.544 ( 0.116 1.397 0.378) 1.452 1.560 ( -0.953 -0.285 -0.627) 1.176 1.702 ( -0.362 -0.812 -0.085) 0.893 1.711 ( -0.431 -0.318 -0.734) 0.909 1.815 ( 0.154 3.822 1.335) 4.052 1.850 ( 0.210 5.527 -1.938) 5.861 2.041 ( -0.886 5.105 1.259) 5.332 2.069 ( -0.858 4.511 -1.557) 4.848 2.396 ( -0.278 1.831 -0.170) 1.860 2.407 ( 0.272 1.779 -1.470) 2.324 2.633 ( -0.224 -1.868 2.835) 3.402 2.658 ( -1.067 -2.217 0.679) 2.552 2.765 ( 0.723 -9.016 1.619) 9.189 2.800 ( 0.375 -8.907 -2.013) 9.139 2.956 ( 0.923 -7.630 4.742) 9.031 3.068 ( 0.349 -8.319 -6.131) 10.340 3.581 ( 2.353 3.369 4.623) 6.186 3.676 ( 0.663 1.716 -4.689) 5.037 3.829 ( -1.333 11.418 1.205) 11.558 3.833 ( -1.565 9.651 0.941) 9.822 6.338 ( 0.439 -5.349 1.795) 5.660 6.373 ( 1.112 -6.205 -1.694) 6.528 6.482 ( -0.595 -2.984 2.727) 4.086 6.529 ( -0.501 -5.400 -1.897) 5.745 6.640 ( -0.819 -7.816 1.812) 8.066 6.683 ( -0.500 -8.594 -2.125) 8.867 6.764 ( -0.695 -5.335 0.178) 5.383 6.785 ( -1.546 -4.747 -1.980) 5.371 9.100 ( 0.112 -0.258 1.120) 1.154 9.123 ( -0.179 0.057 -1.102) 1.118 9.193 ( -0.307 -1.112 0.088) 1.157 9.197 ( -0.271 -0.947 -0.267) 1.020 ======================= Grid point 212 (75/84) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.652 5.772 1.921) 6.119 1.360 ( -0.877 2.115 -2.971) 3.751 1.469 ( 0.317 1.110 2.562) 2.810 1.482 ( 0.253 2.578 1.941) 3.236 1.539 ( -0.413 1.231 -2.013) 2.396 1.550 ( 0.009 1.781 -2.762) 3.287 1.696 ( -0.143 -1.143 -0.245) 1.178 1.701 ( -0.414 -1.193 -0.626) 1.410 1.824 ( 0.762 5.450 1.745) 5.774 1.852 ( -0.154 6.327 -0.790) 6.378 2.029 ( -0.196 5.597 0.698) 5.644 2.050 ( -0.960 5.334 -1.365) 5.589 2.390 ( -0.208 2.230 -0.152) 2.245 2.405 ( -0.500 2.016 -1.669) 2.664 2.630 ( -0.003 -1.493 1.725) 2.282 2.641 ( -0.590 -1.747 0.859) 2.034 2.775 ( 0.380 -7.639 1.336) 7.764 2.800 ( -0.516 -6.368 -1.013) 6.469 2.988 ( 2.239 -10.755 2.899) 11.361 3.065 ( -0.826 -10.777 -4.480) 11.701 3.643 ( 3.637 5.084 2.663) 6.795 3.697 ( 1.349 3.171 -2.609) 4.322 3.791 ( -2.424 10.704 0.998) 11.020 3.793 ( -2.242 9.028 0.906) 9.346 6.356 ( 1.372 -5.293 2.093) 5.855 6.396 ( 0.801 -5.896 -1.514) 6.139 6.466 ( -0.670 -2.232 1.500) 2.772 6.510 ( -1.528 -3.392 -2.724) 4.611 6.629 ( -0.126 -6.690 1.420) 6.840 6.660 ( -1.546 -6.339 -1.688) 6.740 6.751 ( -0.454 -6.572 0.226) 6.592 6.759 ( -0.957 -7.254 -0.490) 7.334 9.104 ( 0.257 -0.393 0.866) 0.985 9.118 ( -0.345 -0.118 -0.451) 0.580 9.187 ( -0.230 -1.573 -0.158) 1.597 9.191 ( -0.336 -1.357 -0.430) 1.463 ======================= Grid point 213 (76/84) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -1.546 2.482 -0.294) 2.939 1.335 ( 1.546 2.482 -0.294) 2.939 1.476 ( -0.472 1.595 2.958) 3.394 1.476 ( 0.472 1.595 2.958) 3.394 1.544 ( -0.585 2.014 -3.552) 4.125 1.544 ( 0.585 2.014 -3.552) 4.125 1.696 ( -0.103 -1.462 -0.325) 1.501 1.696 ( 0.103 -1.462 -0.325) 1.501 1.841 ( -0.843 6.447 0.939) 6.569 1.841 ( 0.843 6.447 0.939) 6.569 2.034 ( -0.618 5.881 -0.398) 5.927 2.034 ( 0.618 5.881 -0.398) 5.927 2.393 ( -0.513 2.276 -1.136) 2.595 2.393 ( 0.513 2.276 -1.136) 2.595 2.633 ( -0.265 -1.377 1.213) 1.855 2.633 ( 0.265 -1.377 1.213) 1.855 2.785 ( -0.709 -6.110 0.419) 6.165 2.785 ( 0.709 -6.110 0.419) 6.165 3.034 ( -2.158 -11.982 -1.055) 12.220 3.034 ( 2.158 -11.982 -1.055) 12.220 3.708 ( -1.886 4.711 0.351) 5.086 3.708 ( 1.886 4.711 0.351) 5.086 3.756 ( -0.525 9.666 0.635) 9.701 3.756 ( 0.525 9.666 0.635) 9.701 6.388 ( -1.507 -5.589 1.291) 5.931 6.388 ( 1.507 -5.589 1.291) 5.931 6.475 ( -1.574 -1.838 -2.123) 3.219 6.475 ( 1.574 -1.838 -2.123) 3.219 6.636 ( -0.791 -6.076 0.467) 6.145 6.636 ( 0.791 -6.076 0.467) 6.145 6.748 ( -0.175 -7.645 -0.225) 7.651 6.748 ( 0.175 -7.645 -0.225) 7.651 9.110 ( -0.378 -0.335 0.329) 0.603 9.110 ( 0.378 -0.335 0.329) 0.603 9.186 ( -0.102 -1.678 -0.415) 1.732 9.186 ( 0.102 -1.678 -0.415) 1.732 ======================= Grid point 217 (77/84) ======================= q-point: ( 0.00 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.000 -4.658 0.313) 4.668 1.388 ( 0.000 -2.741 -0.726) 2.836 1.481 ( 0.000 0.004 1.652) 1.652 1.508 ( 0.000 2.446 -0.941) 2.621 1.562 ( 0.000 0.907 1.052) 1.389 1.571 ( 0.000 0.736 0.259) 0.780 1.647 ( 0.000 -4.562 -0.103) 4.563 1.665 ( 0.000 -2.155 -1.754) 2.779 1.938 ( 0.000 8.858 3.131) 9.395 2.005 ( 0.000 8.959 -3.491) 9.615 2.140 ( 0.000 2.827 0.958) 2.985 2.159 ( 0.000 3.603 -1.151) 3.782 2.394 ( 0.000 -0.108 0.246) 0.269 2.430 ( 0.000 2.309 -3.173) 3.924 2.566 ( 0.000 -6.057 2.100) 6.411 2.568 ( 0.000 -4.692 3.830) 6.057 2.597 ( 0.000 -6.666 -0.525) 6.687 2.653 ( 0.000 -5.183 -3.596) 6.308 2.857 ( 0.000 -2.433 2.903) 3.787 2.919 ( 0.000 -5.583 -2.803) 6.247 3.623 ( 0.000 3.247 1.805) 3.715 3.684 ( 0.000 0.256 -3.909) 3.917 4.015 ( 0.000 5.766 1.823) 6.047 4.027 ( 0.000 5.689 0.486) 5.709 6.244 ( 0.000 -3.343 -0.107) 3.345 6.248 ( 0.000 -3.891 -0.474) 3.919 6.428 ( 0.000 -1.983 0.859) 2.161 6.433 ( 0.000 -3.113 0.035) 3.113 6.531 ( 0.000 -2.165 1.088) 2.423 6.558 ( 0.000 -2.825 -1.332) 3.124 6.667 ( 0.000 -5.284 1.262) 5.433 6.699 ( 0.000 -6.322 -1.741) 6.558 9.104 ( 0.000 0.516 0.992) 1.118 9.126 ( 0.000 -0.154 -1.158) 1.168 9.181 ( 0.000 -0.558 0.274) 0.622 9.186 ( 0.000 -0.590 -0.144) 0.607 ======================= Grid point 218 (78/84) ======================= q-point: ( 0.17 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -1.519 -3.347 0.356) 3.693 1.372 ( -1.380 -1.694 -1.073) 2.435 1.478 ( -0.152 -1.214 3.076) 3.310 1.525 ( 0.848 -0.619 -1.298) 1.669 1.553 ( -0.616 2.000 1.314) 2.471 1.575 ( 0.314 0.930 -0.689) 1.199 1.640 ( -0.643 -4.238 -0.049) 4.287 1.659 ( -0.501 -2.092 -1.885) 2.860 1.953 ( 1.356 8.948 2.816) 9.479 2.010 ( 0.432 8.880 -2.823) 9.328 2.133 ( -0.451 3.215 0.831) 3.351 2.152 ( -0.547 3.795 -1.216) 4.022 2.403 ( 0.671 0.445 0.426) 0.911 2.437 ( 0.361 2.086 -2.634) 3.379 2.552 ( -0.216 -5.468 1.830) 5.770 2.574 ( -0.511 -5.342 0.880) 5.438 2.614 ( 1.862 -5.810 1.251) 6.228 2.667 ( 1.305 -5.311 -2.926) 6.203 2.844 ( -1.280 -3.083 3.055) 4.525 2.907 ( -1.204 -6.152 -2.888) 6.902 3.657 ( 3.280 3.448 1.382) 4.955 3.705 ( 2.073 0.983 -3.102) 3.858 3.993 ( -2.086 5.518 1.796) 6.166 4.007 ( -2.006 5.387 0.334) 5.758 6.246 ( 0.734 -2.973 0.837) 3.175 6.271 ( 1.750 -3.639 -1.463) 4.295 6.422 ( -0.684 -2.111 1.257) 2.550 6.433 ( -0.030 -3.237 -0.279) 3.249 6.532 ( 0.098 -2.109 0.988) 2.331 6.558 ( 0.023 -3.100 -1.390) 3.397 6.655 ( -1.159 -5.243 0.836) 5.434 6.677 ( -2.052 -5.976 -1.196) 6.430 9.103 ( -0.049 0.448 1.028) 1.123 9.124 ( -0.143 -0.093 -1.057) 1.071 9.173 ( -0.776 -0.737 0.419) 1.150 9.180 ( -0.572 -0.733 -0.316) 0.982 ======================= Grid point 219 (79/84) ======================= q-point: ( 0.33 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -0.753 -1.833 0.458) 2.034 1.345 ( -1.172 -0.928 -0.859) 1.724 1.476 ( 0.032 -3.165 3.699) 4.868 1.513 ( -1.503 -2.957 0.891) 3.435 1.559 ( 0.790 2.385 -0.530) 2.567 1.579 ( -0.030 1.149 -1.963) 2.275 1.630 ( -0.103 -3.273 -0.170) 3.279 1.648 ( -0.595 -2.075 -1.850) 2.843 1.985 ( 1.691 9.174 2.032) 9.548 2.018 ( 0.187 8.831 -1.148) 8.907 2.129 ( 0.042 3.898 0.508) 3.931 2.142 ( -0.428 4.038 -0.974) 4.176 2.413 ( 0.380 0.980 0.159) 1.063 2.435 ( -0.527 1.509 -1.674) 2.315 2.556 ( 0.397 -5.390 0.793) 5.463 2.564 ( -0.286 -5.319 0.449) 5.346 2.658 ( 2.352 -3.910 1.147) 4.705 2.698 ( 1.427 -4.134 -2.417) 4.996 2.815 ( -1.172 -5.445 2.752) 6.212 2.871 ( -2.370 -7.315 -2.635) 8.129 3.740 ( 4.654 4.059 0.572) 6.202 3.761 ( 3.313 2.768 -1.349) 4.523 3.938 ( -3.258 4.634 1.503) 5.861 3.950 ( -3.490 4.518 0.150) 5.711 6.273 ( 1.852 -2.097 1.422) 3.138 6.307 ( 1.509 -2.609 -1.747) 3.484 6.404 ( -0.789 -2.957 1.346) 3.343 6.428 ( -0.618 -3.599 -1.183) 3.839 6.535 ( 0.237 -2.253 0.921) 2.445 6.556 ( -0.343 -3.155 -1.022) 3.334 6.629 ( -1.259 -5.197 0.021) 5.347 6.632 ( -1.918 -5.442 -0.175) 5.773 9.104 ( 0.197 0.364 1.004) 1.086 9.120 ( -0.300 0.226 -0.500) 0.626 9.157 ( -0.644 -1.264 0.292) 1.448 9.165 ( -0.792 -1.097 -0.498) 1.442 ======================= Grid point 220 (80/84) ======================= q-point: (-0.50 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.456 -1.092 0.046) 1.185 1.328 ( 0.456 -1.092 0.046) 1.185 1.486 ( -1.055 -3.484 2.374) 4.346 1.486 ( 1.055 -3.484 2.374) 4.346 1.573 ( -0.548 1.512 -1.395) 2.129 1.573 ( 0.548 1.512 -1.395) 2.129 1.636 ( -0.550 -2.372 -1.225) 2.726 1.636 ( 0.550 -2.372 -1.225) 2.726 2.012 ( -0.865 9.135 0.729) 9.205 2.012 ( 0.865 9.135 0.729) 9.205 2.134 ( -0.395 4.072 -0.210) 4.096 2.134 ( 0.395 4.072 -0.210) 4.096 2.423 ( -0.610 1.182 -0.817) 1.560 2.423 ( 0.610 1.182 -0.817) 1.560 2.561 ( -0.145 -5.334 0.650) 5.376 2.561 ( 0.145 -5.334 0.650) 5.376 2.699 ( -1.473 -2.340 -0.114) 2.767 2.699 ( 1.473 -2.340 -0.114) 2.767 2.823 ( -2.027 -8.084 -0.633) 8.358 2.823 ( 2.027 -8.084 -0.633) 8.358 3.809 ( -0.411 5.000 -0.047) 5.017 3.809 ( 0.411 5.000 -0.047) 5.017 3.892 ( -0.549 3.126 0.611) 3.232 3.892 ( 0.549 3.126 0.611) 3.232 6.309 ( -1.397 -1.420 0.670) 2.102 6.309 ( 1.397 -1.420 0.670) 2.102 6.408 ( -1.104 -4.074 -1.110) 4.365 6.408 ( 1.104 -4.074 -1.110) 4.365 6.544 ( -0.676 -2.603 0.498) 2.735 6.544 ( 0.676 -2.603 0.498) 2.735 6.614 ( -0.108 -5.286 -0.269) 5.293 6.614 ( 0.108 -5.286 -0.269) 5.293 9.111 ( -0.499 0.419 0.566) 0.863 9.111 ( 0.499 0.419 0.566) 0.863 9.153 ( -0.316 -1.467 -0.361) 1.544 9.153 ( 0.316 -1.467 -0.361) 1.544 ======================= Grid point 224 (81/84) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 -1.320 1.183) 1.772 1.334 ( 0.000 1.320 1.183) 1.772 1.469 ( 0.000 -2.344 -1.555) 2.813 1.469 ( 0.000 2.344 -1.555) 2.813 1.582 ( 0.000 -0.080 0.309) 0.319 1.582 ( 0.000 0.080 0.309) 0.319 1.631 ( 0.000 -1.420 -0.090) 1.423 1.631 ( 0.000 1.420 -0.090) 1.423 2.115 ( 0.000 -6.003 2.119) 6.366 2.115 ( 0.000 6.003 2.119) 6.366 2.160 ( 0.000 -4.638 -2.491) 5.265 2.160 ( 0.000 4.638 -2.491) 5.265 2.452 ( 0.000 -5.474 3.021) 6.252 2.452 ( 0.000 5.474 3.021) 6.252 2.489 ( 0.000 -0.631 0.389) 0.741 2.489 ( 0.000 0.631 0.389) 0.741 2.539 ( 0.000 -4.667 -4.024) 6.162 2.539 ( 0.000 4.667 -4.024) 6.162 2.847 ( 0.000 -1.434 0.217) 1.450 2.847 ( 0.000 1.434 0.217) 1.450 3.674 ( 0.000 -1.450 -1.323) 1.963 3.674 ( 0.000 1.450 -1.323) 1.963 4.079 ( 0.000 -0.417 1.014) 1.096 4.079 ( 0.000 0.417 1.014) 1.096 6.207 ( 0.000 -0.022 -0.482) 0.483 6.207 ( 0.000 0.022 -0.482) 0.483 6.404 ( 0.000 -0.139 0.755) 0.767 6.404 ( 0.000 0.139 0.755) 0.767 6.566 ( 0.000 -0.412 0.929) 1.016 6.566 ( 0.000 0.412 0.929) 1.016 6.574 ( 0.000 -2.103 -1.231) 2.437 6.574 ( 0.000 2.103 -1.231) 2.437 9.117 ( 0.000 -0.633 0.062) 0.636 9.117 ( 0.000 0.633 0.062) 0.636 9.177 ( 0.000 -0.158 -0.038) 0.162 9.177 ( 0.000 0.158 -0.038) 0.162 ======================= Grid point 226 (82/84) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -0.055 -1.618 1.347) 2.106 1.332 ( -0.055 1.618 1.347) 2.106 1.451 ( -1.727 -2.652 -0.913) 3.294 1.451 ( -1.727 2.652 -0.913) 3.294 1.587 ( 0.406 -0.365 -0.105) 0.556 1.587 ( 0.406 0.365 -0.105) 0.556 1.627 ( -0.404 -1.395 -0.373) 1.500 1.627 ( -0.404 1.395 -0.373) 1.500 2.121 ( 0.577 -5.132 1.767) 5.459 2.121 ( 0.577 5.132 1.767) 5.459 2.163 ( 0.344 -4.096 -1.958) 4.553 2.163 ( 0.344 4.096 -1.958) 4.553 2.455 ( 0.105 -4.103 2.060) 4.592 2.455 ( 0.105 4.103 2.060) 4.592 2.483 ( -0.625 -1.325 -0.105) 1.469 2.483 ( -0.625 1.325 -0.105) 1.469 2.564 ( 2.477 -3.336 -2.583) 4.893 2.564 ( 2.477 3.336 -2.583) 4.893 2.827 ( -1.904 -1.527 0.063) 2.442 2.827 ( -1.904 1.527 0.063) 2.442 3.707 ( 3.186 -1.103 -1.021) 3.522 3.707 ( 3.186 1.103 -1.021) 3.522 4.055 ( -2.379 -0.456 0.922) 2.591 4.055 ( -2.379 0.456 0.922) 2.591 6.224 ( 1.657 -0.784 -0.458) 1.890 6.224 ( 1.657 0.784 -0.458) 1.890 6.400 ( -0.495 -0.152 0.642) 0.825 6.400 ( -0.495 0.152 0.642) 0.825 6.555 ( -0.956 -1.634 0.745) 2.034 6.555 ( -0.956 1.634 0.745) 2.034 6.567 ( -0.632 -1.198 -0.967) 1.665 6.567 ( -0.632 1.198 -0.967) 1.665 9.116 ( -0.080 -0.654 0.089) 0.664 9.116 ( -0.080 0.654 0.089) 0.664 9.168 ( -0.847 -0.298 0.006) 0.897 9.168 ( -0.847 0.298 0.006) 0.897 ======================= Grid point 228 (83/84) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.722 -2.186 1.467) 2.730 1.337 ( 0.722 2.186 1.467) 2.730 1.408 ( -2.427 -2.879 0.229) 3.773 1.408 ( -2.427 2.879 0.229) 3.773 1.597 ( 0.585 -0.763 -0.721) 1.202 1.597 ( 0.585 0.763 -0.721) 1.202 1.618 ( -0.462 -1.319 -0.832) 1.627 1.618 ( -0.462 1.319 -0.832) 1.627 2.137 ( 1.100 -3.059 0.899) 3.373 2.137 ( 1.100 3.059 0.899) 3.373 2.169 ( 0.062 -2.615 -0.688) 2.705 2.169 ( 0.062 2.615 -0.688) 2.705 2.455 ( -0.007 -3.442 0.786) 3.531 2.455 ( -0.007 3.442 0.786) 3.531 2.469 ( -0.711 -2.101 -0.312) 2.240 2.469 ( -0.711 2.101 -0.312) 2.240 2.628 ( 3.724 -1.686 -1.080) 4.228 2.628 ( 3.724 1.686 -1.080) 4.228 2.775 ( -3.261 -1.643 -0.267) 3.661 2.775 ( -3.261 1.643 -0.267) 3.661 3.790 ( 4.991 -0.413 -0.379) 5.022 3.790 ( 4.991 0.413 -0.379) 5.022 3.989 ( -4.237 -0.442 0.656) 4.310 3.989 ( -4.237 0.442 0.656) 4.310 6.269 ( 2.832 -1.295 -0.354) 3.134 6.269 ( 2.832 1.295 -0.354) 3.134 6.379 ( -1.827 -0.824 0.296) 2.026 6.379 ( -1.827 0.824 0.296) 2.026 6.537 ( -0.568 -1.569 0.451) 1.729 6.537 ( -0.568 1.569 0.451) 1.729 6.551 ( -0.865 -1.000 -0.451) 1.397 6.551 ( -0.865 1.000 -0.451) 1.397 9.116 ( 0.235 -0.671 0.141) 0.725 9.116 ( 0.235 0.671 0.141) 0.725 9.147 ( -1.161 -0.490 0.099) 1.264 9.147 ( -1.161 0.490 0.099) 1.264 ======================= Grid point 230 (84/84) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -1.212 -5.050 1.095) 5.307 1.363 ( 0.703 -5.025 1.095) 5.191 1.363 ( -0.703 5.025 1.095) 5.191 1.363 ( 1.212 5.050 1.095) 5.307 1.608 ( -0.457 -1.350 -0.989) 1.735 1.608 ( 0.388 -1.344 -0.989) 1.714 1.608 ( -0.388 1.344 -0.989) 1.714 1.608 ( 0.457 1.350 -0.989) 1.735 2.160 ( -0.683 -3.275 0.219) 3.352 2.160 ( 0.495 -3.266 0.219) 3.311 2.160 ( -0.495 3.266 0.219) 3.311 2.160 ( 0.683 3.275 0.219) 3.352 2.458 ( -0.323 -3.172 0.061) 3.189 2.458 ( 0.320 -3.172 0.061) 3.189 2.458 ( -0.320 3.172 0.061) 3.189 2.458 ( 0.323 3.172 0.061) 3.189 2.704 ( -2.959 -2.962 -0.569) 4.225 2.704 ( -0.484 -2.577 -0.569) 2.683 2.704 ( 0.484 2.577 -0.569) 2.683 2.704 ( 2.959 2.962 -0.569) 4.225 3.893 ( -3.870 -1.878 0.223) 4.308 3.893 ( -3.561 -1.719 0.223) 3.960 3.893 ( 3.561 1.719 0.223) 3.960 3.893 ( 3.870 1.878 0.223) 4.308 6.329 ( -2.212 -2.768 -0.105) 3.545 6.329 ( -0.167 -2.539 -0.105) 2.547 6.329 ( 0.167 2.539 -0.105) 2.547 6.329 ( 2.212 2.768 -0.105) 3.545 6.537 ( -0.345 -1.887 0.071) 1.920 6.537 ( 0.282 -1.885 0.071) 1.907 6.537 ( -0.282 1.885 0.071) 1.907 6.537 ( 0.345 1.887 0.071) 1.920 9.127 ( -0.640 -1.015 0.156) 1.211 9.127 ( 0.198 -0.969 0.156) 1.001 9.127 ( -0.198 0.969 0.156) 1.001 9.127 ( 0.640 1.015 0.156) 1.211 =================== 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 3/12960 10.0 19.597 81.542 18.912 0.000 0.000 -0.000 3/12960 20.0 6.352 38.532 6.023 0.000 0.000 -0.000 3/12960 30.0 3.670 24.530 3.533 0.000 0.000 -0.000 3/12960 40.0 2.601 18.157 2.526 0.000 0.000 -0.000 3/12960 50.0 2.033 14.534 1.983 0.000 0.000 -0.000 3/12960 60.0 1.680 12.178 1.642 0.000 0.000 -0.000 3/12960 70.0 1.438 10.512 1.408 0.000 0.000 -0.000 3/12960 80.0 1.261 9.265 1.236 0.000 0.000 -0.000 3/12960 90.0 1.125 8.293 1.103 0.000 0.000 -0.000 3/12960 100.0 1.017 7.512 0.998 0.000 0.000 -0.000 3/12960 110.0 0.928 6.868 0.911 0.000 0.000 -0.000 3/12960 120.0 0.854 6.327 0.839 0.000 0.000 -0.000 3/12960 130.0 0.791 5.867 0.778 0.000 0.000 -0.000 3/12960 140.0 0.737 5.469 0.725 0.000 0.000 -0.000 3/12960 150.0 0.690 5.122 0.679 0.000 0.000 -0.000 3/12960 160.0 0.649 4.817 0.639 0.000 0.000 -0.000 3/12960 170.0 0.612 4.546 0.603 0.000 0.000 -0.000 3/12960 180.0 0.579 4.304 0.571 0.000 0.000 -0.000 3/12960 190.0 0.550 4.087 0.543 0.000 0.000 -0.000 3/12960 200.0 0.524 3.890 0.517 0.000 0.000 -0.000 3/12960 210.0 0.499 3.711 0.493 0.000 0.000 -0.000 3/12960 220.0 0.478 3.548 0.471 0.000 0.000 -0.000 3/12960 230.0 0.457 3.399 0.452 0.000 0.000 -0.000 3/12960 240.0 0.439 3.262 0.434 0.000 0.000 -0.000 3/12960 250.0 0.422 3.135 0.417 0.000 0.000 -0.000 3/12960 260.0 0.406 3.018 0.401 0.000 0.000 -0.000 3/12960 270.0 0.391 2.909 0.387 0.000 0.000 -0.000 3/12960 280.0 0.378 2.808 0.374 0.000 0.000 -0.000 3/12960 290.0 0.365 2.713 0.361 0.000 0.000 -0.000 3/12960 300.0 0.353 2.625 0.349 0.000 0.000 -0.000 3/12960 310.0 0.342 2.542 0.338 0.000 0.000 -0.000 3/12960 320.0 0.332 2.464 0.328 0.000 0.000 -0.000 3/12960 330.0 0.322 2.391 0.319 0.000 0.000 -0.000 3/12960 340.0 0.313 2.322 0.309 0.000 0.000 -0.000 3/12960 350.0 0.304 2.257 0.301 0.000 0.000 -0.000 3/12960 360.0 0.296 2.196 0.293 0.000 0.000 -0.000 3/12960 370.0 0.288 2.137 0.285 0.000 0.000 -0.000 3/12960 380.0 0.280 2.082 0.278 0.000 0.000 -0.000 3/12960 390.0 0.273 2.030 0.271 0.000 0.000 -0.000 3/12960 400.0 0.267 1.980 0.264 0.000 0.000 -0.000 3/12960 410.0 0.260 1.932 0.258 0.000 0.000 -0.000 3/12960 420.0 0.254 1.887 0.252 0.000 0.000 -0.000 3/12960 430.0 0.248 1.844 0.246 0.000 0.000 -0.000 3/12960 440.0 0.243 1.802 0.240 0.000 0.000 -0.000 3/12960 450.0 0.237 1.763 0.235 0.000 0.000 -0.000 3/12960 460.0 0.232 1.725 0.230 0.000 0.000 -0.000 3/12960 470.0 0.227 1.689 0.225 0.000 0.000 -0.000 3/12960 480.0 0.223 1.654 0.221 0.000 0.000 -0.000 3/12960 490.0 0.218 1.621 0.216 0.000 0.000 -0.000 3/12960 500.0 0.214 1.589 0.212 0.000 0.000 -0.000 3/12960 510.0 0.210 1.558 0.208 0.000 0.000 -0.000 3/12960 520.0 0.206 1.528 0.204 0.000 0.000 -0.000 3/12960 530.0 0.202 1.500 0.200 0.000 0.000 -0.000 3/12960 540.0 0.198 1.472 0.197 0.000 0.000 -0.000 3/12960 550.0 0.195 1.446 0.193 0.000 0.000 -0.000 3/12960 560.0 0.191 1.420 0.190 0.000 0.000 -0.000 3/12960 570.0 0.188 1.396 0.186 0.000 0.000 -0.000 3/12960 580.0 0.185 1.372 0.183 0.000 0.000 -0.000 3/12960 590.0 0.182 1.349 0.180 0.000 0.000 -0.000 3/12960 600.0 0.179 1.327 0.177 0.000 0.000 -0.000 3/12960 610.0 0.176 1.305 0.174 0.000 0.000 -0.000 3/12960 620.0 0.173 1.284 0.172 0.000 0.000 -0.000 3/12960 630.0 0.170 1.264 0.169 0.000 0.000 -0.000 3/12960 640.0 0.168 1.244 0.166 0.000 0.000 -0.000 3/12960 650.0 0.165 1.225 0.164 0.000 0.000 -0.000 3/12960 660.0 0.163 1.207 0.161 0.000 0.000 -0.000 3/12960 670.0 0.160 1.189 0.159 0.000 0.000 -0.000 3/12960 680.0 0.158 1.172 0.157 0.000 0.000 -0.000 3/12960 690.0 0.156 1.155 0.154 0.000 0.000 -0.000 3/12960 700.0 0.153 1.139 0.152 0.000 0.000 -0.000 3/12960 710.0 0.151 1.123 0.150 0.000 0.000 -0.000 3/12960 720.0 0.149 1.107 0.148 0.000 0.000 -0.000 3/12960 730.0 0.147 1.092 0.146 0.000 0.000 -0.000 3/12960 740.0 0.145 1.078 0.144 0.000 0.000 -0.000 3/12960 750.0 0.143 1.063 0.142 0.000 0.000 -0.000 3/12960 760.0 0.141 1.049 0.140 0.000 0.000 -0.000 3/12960 770.0 0.140 1.036 0.139 0.000 0.000 -0.000 3/12960 780.0 0.138 1.023 0.137 0.000 0.000 -0.000 3/12960 790.0 0.136 1.010 0.135 0.000 0.000 -0.000 3/12960 800.0 0.134 0.997 0.133 0.000 0.000 -0.000 3/12960 810.0 0.133 0.985 0.132 0.000 0.000 -0.000 3/12960 820.0 0.131 0.973 0.130 0.000 0.000 -0.000 3/12960 830.0 0.130 0.962 0.129 0.000 0.000 -0.000 3/12960 840.0 0.128 0.950 0.127 0.000 0.000 -0.000 3/12960 850.0 0.127 0.939 0.126 0.000 0.000 -0.000 3/12960 860.0 0.125 0.928 0.124 0.000 0.000 -0.000 3/12960 870.0 0.124 0.918 0.123 0.000 0.000 -0.000 3/12960 880.0 0.122 0.907 0.121 0.000 0.000 -0.000 3/12960 890.0 0.121 0.897 0.120 0.000 0.000 -0.000 3/12960 900.0 0.120 0.887 0.119 0.000 0.000 -0.000 3/12960 910.0 0.118 0.877 0.117 0.000 0.000 -0.000 3/12960 920.0 0.117 0.868 0.116 0.000 0.000 -0.000 3/12960 930.0 0.116 0.859 0.115 0.000 0.000 -0.000 3/12960 940.0 0.115 0.850 0.114 0.000 0.000 -0.000 3/12960 950.0 0.113 0.841 0.113 0.000 0.000 -0.000 3/12960 960.0 0.112 0.832 0.111 0.000 0.000 -0.000 3/12960 970.0 0.111 0.824 0.110 0.000 0.000 -0.000 3/12960 980.0 0.110 0.815 0.109 0.000 0.000 -0.000 3/12960 990.0 0.109 0.807 0.108 0.000 0.000 -0.000 3/12960 1000.0 0.108 0.799 0.107 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|