----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:16:49]------------------------- 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 8.276237430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.316134670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.999767260000002 Atomic positions (fractional): *1 Sn 0.65575143234762 0.75000000000000 0.14623108911335 118.710 2 Sn 0.34424856765238 0.25000000000000 0.85376891088665 118.710 3 Sn 0.15575143234762 0.75000000000000 0.35376891088666 118.710 4 Sn 0.84424856765238 0.25000000000000 0.64623108911335 118.710 *5 I 0.99355793124789 0.75000000000000 0.82979727159641 126.904 6 I 0.50644206875211 0.25000000000000 0.32979727159641 126.904 7 I 0.49355793124788 0.75000000000000 0.67020272840359 126.904 8 I 0.00644206875212 0.25000000000000 0.17020272840359 126.904 *9 Cl 0.64674582437804 0.25000000000000 0.94755045180810 35.453 10 Cl 0.85325417562196 0.75000000000000 0.44755045180810 35.453 11 Cl 0.14674582437804 0.25000000000000 0.55244954819190 35.453 12 Cl 0.35325417562196 0.75000000000000 0.05244954819190 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.276237430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.316134670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.999767260000002 Atomic positions (fractional): *1 Sn 0.65575143234762 0.75000000000000 0.14623108911335 118.710 > 1 2 Sn 0.34424856765238 0.25000000000000 0.85376891088665 118.710 > 2 3 Sn 0.15575143234762 0.75000000000000 0.35376891088666 118.710 > 3 4 Sn 0.84424856765238 0.25000000000000 0.64623108911335 118.710 > 4 *5 I 0.99355793124789 0.75000000000000 0.82979727159641 126.904 > 5 6 I 0.50644206875211 0.25000000000000 0.32979727159641 126.904 > 6 7 I 0.49355793124788 0.75000000000000 0.67020272840359 126.904 > 7 8 I 0.00644206875212 0.25000000000000 0.17020272840359 126.904 > 8 *9 Cl 0.64674582437804 0.25000000000000 0.94755045180810 35.453 > 9 10 Cl 0.85325417562196 0.75000000000000 0.44755045180810 35.453 > 10 11 Cl 0.14674582437804 0.25000000000000 0.55244954819190 35.453 > 11 12 Cl 0.35325417562196 0.75000000000000 0.05244954819190 35.453 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.552474860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.948404010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.999534520000005 Atomic positions (fractional): *1 Sn 0.32787571617381 0.25000000000000 0.07311554455667 118.710 > 1 2 Sn 0.82787571617381 0.25000000000000 0.07311554455667 118.710 > 1 3 Sn 0.32787571617381 0.58333333333333 0.07311554455667 118.710 > 1 4 Sn 0.82787571617381 0.58333333333333 0.07311554455667 118.710 > 1 5 Sn 0.32787571617381 0.91666666666667 0.07311554455667 118.710 > 1 6 Sn 0.82787571617381 0.91666666666667 0.07311554455667 118.710 > 1 7 Sn 0.32787571617381 0.25000000000000 0.57311554455667 118.710 > 1 8 Sn 0.82787571617381 0.25000000000000 0.57311554455667 118.710 > 1 9 Sn 0.32787571617381 0.58333333333333 0.57311554455667 118.710 > 1 10 Sn 0.82787571617381 0.58333333333333 0.57311554455667 118.710 > 1 11 Sn 0.32787571617381 0.91666666666667 0.57311554455667 118.710 > 1 12 Sn 0.82787571617381 0.91666666666667 0.57311554455667 118.710 > 1 13 Sn 0.17212428382619 0.08333333333333 0.42688445544333 118.710 > 2 14 Sn 0.67212428382619 0.08333333333333 0.42688445544333 118.710 > 2 15 Sn 0.17212428382619 0.41666666666667 0.42688445544333 118.710 > 2 16 Sn 0.67212428382619 0.41666666666667 0.42688445544333 118.710 > 2 17 Sn 0.17212428382619 0.75000000000000 0.42688445544333 118.710 > 2 18 Sn 0.67212428382619 0.75000000000000 0.42688445544333 118.710 > 2 19 Sn 0.17212428382619 0.08333333333333 0.92688445544333 118.710 > 2 20 Sn 0.67212428382619 0.08333333333333 0.92688445544333 118.710 > 2 21 Sn 0.17212428382619 0.41666666666667 0.92688445544333 118.710 > 2 22 Sn 0.67212428382619 0.41666666666667 0.92688445544333 118.710 > 2 23 Sn 0.17212428382619 0.75000000000000 0.92688445544333 118.710 > 2 24 Sn 0.67212428382619 0.75000000000000 0.92688445544333 118.710 > 2 25 Sn 0.07787571617381 0.25000000000000 0.17688445544333 118.710 > 3 26 Sn 0.57787571617381 0.25000000000000 0.17688445544333 118.710 > 3 27 Sn 0.07787571617381 0.58333333333333 0.17688445544333 118.710 > 3 28 Sn 0.57787571617381 0.58333333333333 0.17688445544333 118.710 > 3 29 Sn 0.07787571617381 0.91666666666667 0.17688445544333 118.710 > 3 30 Sn 0.57787571617381 0.91666666666667 0.17688445544333 118.710 > 3 31 Sn 0.07787571617381 0.25000000000000 0.67688445544333 118.710 > 3 32 Sn 0.57787571617381 0.25000000000000 0.67688445544333 118.710 > 3 33 Sn 0.07787571617381 0.58333333333333 0.67688445544333 118.710 > 3 34 Sn 0.57787571617381 0.58333333333333 0.67688445544333 118.710 > 3 35 Sn 0.07787571617381 0.91666666666667 0.67688445544333 118.710 > 3 36 Sn 0.57787571617381 0.91666666666667 0.67688445544333 118.710 > 3 37 Sn 0.42212428382619 0.08333333333333 0.32311554455667 118.710 > 4 38 Sn 0.92212428382619 0.08333333333333 0.32311554455667 118.710 > 4 39 Sn 0.42212428382619 0.41666666666667 0.32311554455667 118.710 > 4 40 Sn 0.92212428382619 0.41666666666667 0.32311554455667 118.710 > 4 41 Sn 0.42212428382619 0.75000000000000 0.32311554455667 118.710 > 4 42 Sn 0.92212428382619 0.75000000000000 0.32311554455667 118.710 > 4 43 Sn 0.42212428382619 0.08333333333333 0.82311554455667 118.710 > 4 44 Sn 0.92212428382619 0.08333333333333 0.82311554455667 118.710 > 4 45 Sn 0.42212428382619 0.41666666666667 0.82311554455667 118.710 > 4 46 Sn 0.92212428382619 0.41666666666667 0.82311554455667 118.710 > 4 47 Sn 0.42212428382619 0.75000000000000 0.82311554455667 118.710 > 4 48 Sn 0.92212428382619 0.75000000000000 0.82311554455667 118.710 > 4 *49 I 0.49677896562394 0.25000000000000 0.41489863579821 126.904 > 5 50 I 0.99677896562394 0.25000000000000 0.41489863579821 126.904 > 5 51 I 0.49677896562394 0.58333333333333 0.41489863579821 126.904 > 5 52 I 0.99677896562394 0.58333333333333 0.41489863579821 126.904 > 5 53 I 0.49677896562394 0.91666666666667 0.41489863579821 126.904 > 5 54 I 0.99677896562394 0.91666666666667 0.41489863579821 126.904 > 5 55 I 0.49677896562394 0.25000000000000 0.91489863579821 126.904 > 5 56 I 0.99677896562394 0.25000000000000 0.91489863579821 126.904 > 5 57 I 0.49677896562394 0.58333333333333 0.91489863579821 126.904 > 5 58 I 0.99677896562394 0.58333333333333 0.91489863579821 126.904 > 5 59 I 0.49677896562394 0.91666666666667 0.91489863579821 126.904 > 5 60 I 0.99677896562394 0.91666666666667 0.91489863579821 126.904 > 5 61 I 0.25322103437606 0.08333333333333 0.16489863579821 126.904 > 6 62 I 0.75322103437606 0.08333333333333 0.16489863579821 126.904 > 6 63 I 0.25322103437606 0.41666666666667 0.16489863579821 126.904 > 6 64 I 0.75322103437606 0.41666666666667 0.16489863579821 126.904 > 6 65 I 0.25322103437606 0.75000000000000 0.16489863579821 126.904 > 6 66 I 0.75322103437606 0.75000000000000 0.16489863579821 126.904 > 6 67 I 0.25322103437606 0.08333333333333 0.66489863579821 126.904 > 6 68 I 0.75322103437606 0.08333333333333 0.66489863579821 126.904 > 6 69 I 0.25322103437606 0.41666666666667 0.66489863579821 126.904 > 6 70 I 0.75322103437606 0.41666666666667 0.66489863579821 126.904 > 6 71 I 0.25322103437606 0.75000000000000 0.66489863579821 126.904 > 6 72 I 0.75322103437606 0.75000000000000 0.66489863579821 126.904 > 6 73 I 0.24677896562394 0.25000000000000 0.33510136420179 126.904 > 7 74 I 0.74677896562394 0.25000000000000 0.33510136420179 126.904 > 7 75 I 0.24677896562394 0.58333333333333 0.33510136420179 126.904 > 7 76 I 0.74677896562394 0.58333333333333 0.33510136420179 126.904 > 7 77 I 0.24677896562394 0.91666666666667 0.33510136420179 126.904 > 7 78 I 0.74677896562394 0.91666666666667 0.33510136420179 126.904 > 7 79 I 0.24677896562394 0.25000000000000 0.83510136420179 126.904 > 7 80 I 0.74677896562394 0.25000000000000 0.83510136420179 126.904 > 7 81 I 0.24677896562394 0.58333333333333 0.83510136420179 126.904 > 7 82 I 0.74677896562394 0.58333333333333 0.83510136420179 126.904 > 7 83 I 0.24677896562394 0.91666666666667 0.83510136420179 126.904 > 7 84 I 0.74677896562394 0.91666666666667 0.83510136420179 126.904 > 7 85 I 0.00322103437606 0.08333333333333 0.08510136420179 126.904 > 8 86 I 0.50322103437606 0.08333333333333 0.08510136420179 126.904 > 8 87 I 0.00322103437606 0.41666666666667 0.08510136420179 126.904 > 8 88 I 0.50322103437606 0.41666666666667 0.08510136420179 126.904 > 8 89 I 0.00322103437606 0.75000000000000 0.08510136420179 126.904 > 8 90 I 0.50322103437606 0.75000000000000 0.08510136420179 126.904 > 8 91 I 0.00322103437606 0.08333333333333 0.58510136420179 126.904 > 8 92 I 0.50322103437606 0.08333333333333 0.58510136420179 126.904 > 8 93 I 0.00322103437606 0.41666666666667 0.58510136420179 126.904 > 8 94 I 0.50322103437606 0.41666666666667 0.58510136420179 126.904 > 8 95 I 0.00322103437606 0.75000000000000 0.58510136420179 126.904 > 8 96 I 0.50322103437606 0.75000000000000 0.58510136420179 126.904 > 8 *97 Cl 0.32337291218902 0.08333333333333 0.47377522590405 35.453 > 9 98 Cl 0.82337291218902 0.08333333333333 0.47377522590405 35.453 > 9 99 Cl 0.32337291218902 0.41666666666667 0.47377522590405 35.453 > 9 100 Cl 0.82337291218902 0.41666666666667 0.47377522590405 35.453 > 9 101 Cl 0.32337291218902 0.75000000000000 0.47377522590405 35.453 > 9 102 Cl 0.82337291218902 0.75000000000000 0.47377522590405 35.453 > 9 103 Cl 0.32337291218902 0.08333333333333 0.97377522590405 35.453 > 9 104 Cl 0.82337291218902 0.08333333333333 0.97377522590405 35.453 > 9 105 Cl 0.32337291218902 0.41666666666667 0.97377522590405 35.453 > 9 106 Cl 0.82337291218902 0.41666666666667 0.97377522590405 35.453 > 9 107 Cl 0.32337291218902 0.75000000000000 0.97377522590405 35.453 > 9 108 Cl 0.82337291218902 0.75000000000000 0.97377522590405 35.453 > 9 109 Cl 0.42662708781098 0.25000000000000 0.22377522590405 35.453 > 10 110 Cl 0.92662708781098 0.25000000000000 0.22377522590405 35.453 > 10 111 Cl 0.42662708781098 0.58333333333333 0.22377522590405 35.453 > 10 112 Cl 0.92662708781098 0.58333333333333 0.22377522590405 35.453 > 10 113 Cl 0.42662708781098 0.91666666666667 0.22377522590405 35.453 > 10 114 Cl 0.92662708781098 0.91666666666667 0.22377522590405 35.453 > 10 115 Cl 0.42662708781098 0.25000000000000 0.72377522590405 35.453 > 10 116 Cl 0.92662708781098 0.25000000000000 0.72377522590405 35.453 > 10 117 Cl 0.42662708781098 0.58333333333333 0.72377522590405 35.453 > 10 118 Cl 0.92662708781098 0.58333333333333 0.72377522590405 35.453 > 10 119 Cl 0.42662708781098 0.91666666666667 0.72377522590405 35.453 > 10 120 Cl 0.92662708781098 0.91666666666667 0.72377522590405 35.453 > 10 121 Cl 0.07337291218902 0.08333333333333 0.27622477409595 35.453 > 11 122 Cl 0.57337291218902 0.08333333333333 0.27622477409595 35.453 > 11 123 Cl 0.07337291218902 0.41666666666667 0.27622477409595 35.453 > 11 124 Cl 0.57337291218902 0.41666666666667 0.27622477409595 35.453 > 11 125 Cl 0.07337291218902 0.75000000000000 0.27622477409595 35.453 > 11 126 Cl 0.57337291218902 0.75000000000000 0.27622477409595 35.453 > 11 127 Cl 0.07337291218902 0.08333333333333 0.77622477409595 35.453 > 11 128 Cl 0.57337291218902 0.08333333333333 0.77622477409595 35.453 > 11 129 Cl 0.07337291218902 0.41666666666667 0.77622477409595 35.453 > 11 130 Cl 0.57337291218902 0.41666666666667 0.77622477409595 35.453 > 11 131 Cl 0.07337291218902 0.75000000000000 0.77622477409595 35.453 > 11 132 Cl 0.57337291218902 0.75000000000000 0.77622477409595 35.453 > 11 133 Cl 0.17662708781098 0.25000000000000 0.02622477409595 35.453 > 12 134 Cl 0.67662708781098 0.25000000000000 0.02622477409595 35.453 > 12 135 Cl 0.17662708781098 0.58333333333333 0.02622477409595 35.453 > 12 136 Cl 0.67662708781098 0.58333333333333 0.02622477409595 35.453 > 12 137 Cl 0.17662708781098 0.91666666666667 0.02622477409595 35.453 > 12 138 Cl 0.67662708781098 0.91666666666667 0.02622477409595 35.453 > 12 139 Cl 0.17662708781098 0.25000000000000 0.52622477409595 35.453 > 12 140 Cl 0.67662708781098 0.25000000000000 0.52622477409595 35.453 > 12 141 Cl 0.17662708781098 0.58333333333333 0.52622477409595 35.453 > 12 142 Cl 0.67662708781098 0.58333333333333 0.52622477409595 35.453 > 12 143 Cl 0.17662708781098 0.91666666666667 0.52622477409595 35.453 > 12 144 Cl 0.67662708781098 0.91666666666667 0.52622477409595 35.453 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1978688 0.0000000 0.0000000 0.0000000 8.9071613 0.0000000 0.0000000 0.0000000 6.8560987 -------------------------- Born effective charges -------------------------- 1 Sn 3.3670216 0.0000000 -0.0062419 0.0000000 4.8417235 0.0000000 0.8353089 0.0000000 3.4646494 2 Sn 3.3670216 0.0000000 -0.0062419 0.0000000 4.8417235 0.0000000 0.8353089 0.0000000 3.4646494 3 Sn 3.3670216 0.0000000 0.0062419 0.0000000 4.8417235 0.0000000 -0.8353089 0.0000000 3.4646494 4 Sn 3.3670216 0.0000000 0.0062419 0.0000000 4.8417235 0.0000000 -0.8353089 0.0000000 3.4646494 5 I -1.5329898 0.0000000 -0.8009966 0.0000000 -2.7250227 0.0000000 -0.6409157 0.0000000 -1.2005052 6 I -1.5329898 0.0000000 0.8009966 0.0000000 -2.7250227 0.0000000 0.6409157 0.0000000 -1.2005052 7 I -1.5329898 0.0000000 0.8009966 0.0000000 -2.7250227 0.0000000 0.6409157 0.0000000 -1.2005052 8 I -1.5329898 0.0000000 -0.8009966 0.0000000 -2.7250227 0.0000000 -0.6409157 0.0000000 -1.2005052 9 Cl -1.8340318 0.0000000 -0.2212064 0.0000000 -2.1167008 0.0000000 -0.8616464 0.0000000 -2.2641442 10 Cl -1.8340318 0.0000000 0.2212064 0.0000000 -2.1167008 0.0000000 0.8616464 0.0000000 -2.2641442 11 Cl -1.8340318 0.0000000 0.2212064 0.0000000 -2.1167008 0.0000000 0.8616464 0.0000000 -2.2641442 12 Cl -1.8340318 0.0000000 -0.2212064 0.0000000 -2.1167008 0.0000000 -0.8616464 0.0000000 -2.2641442 ---------------------------------------------------------------------------- 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): 0.007 Solver_block: 100 / 240 - Time: 1.503 Solver_block: 200 / 240 - Time: 1.507 Solver_block: 240 / 240 - Time: 0.671 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.710 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) -0.00000000 (xx) 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 19:17:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:17:06]------------------------- 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 8.276237430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.316134670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.999767260000002 Atomic positions (fractional): 1 Sn 0.65575143234762 0.75000000000000 0.14623108911335 118.710 2 Sn 0.34424856765238 0.25000000000000 0.85376891088665 118.710 3 Sn 0.15575143234762 0.75000000000000 0.35376891088666 118.710 4 Sn 0.84424856765238 0.25000000000000 0.64623108911335 118.710 5 I 0.99355793124789 0.75000000000000 0.82979727159641 126.904 6 I 0.50644206875211 0.25000000000000 0.32979727159641 126.904 7 I 0.49355793124788 0.75000000000000 0.67020272840359 126.904 8 I 0.00644206875212 0.25000000000000 0.17020272840359 126.904 9 Cl 0.64674582437804 0.25000000000000 0.94755045180810 35.453 10 Cl 0.85325417562196 0.75000000000000 0.44755045180810 35.453 11 Cl 0.14674582437804 0.25000000000000 0.55244954819190 35.453 12 Cl 0.35325417562196 0.75000000000000 0.05244954819190 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.552474860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.948404010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.999534520000005 Atomic positions (fractional): 1 Sn 0.32787571617381 0.25000000000000 0.07311554455667 118.710 > 1 2 Sn 0.82787571617381 0.25000000000000 0.07311554455667 118.710 > 1 3 Sn 0.32787571617381 0.58333333333333 0.07311554455667 118.710 > 1 4 Sn 0.82787571617381 0.58333333333333 0.07311554455667 118.710 > 1 5 Sn 0.32787571617381 0.91666666666667 0.07311554455667 118.710 > 1 6 Sn 0.82787571617381 0.91666666666667 0.07311554455667 118.710 > 1 7 Sn 0.32787571617381 0.25000000000000 0.57311554455667 118.710 > 1 8 Sn 0.82787571617381 0.25000000000000 0.57311554455667 118.710 > 1 9 Sn 0.32787571617381 0.58333333333333 0.57311554455667 118.710 > 1 10 Sn 0.82787571617381 0.58333333333333 0.57311554455667 118.710 > 1 11 Sn 0.32787571617381 0.91666666666667 0.57311554455667 118.710 > 1 12 Sn 0.82787571617381 0.91666666666667 0.57311554455667 118.710 > 1 13 Sn 0.17212428382619 0.08333333333333 0.42688445544333 118.710 > 13 14 Sn 0.67212428382619 0.08333333333333 0.42688445544333 118.710 > 13 15 Sn 0.17212428382619 0.41666666666667 0.42688445544333 118.710 > 13 16 Sn 0.67212428382619 0.41666666666667 0.42688445544333 118.710 > 13 17 Sn 0.17212428382619 0.75000000000000 0.42688445544333 118.710 > 13 18 Sn 0.67212428382619 0.75000000000000 0.42688445544333 118.710 > 13 19 Sn 0.17212428382619 0.08333333333333 0.92688445544333 118.710 > 13 20 Sn 0.67212428382619 0.08333333333333 0.92688445544333 118.710 > 13 21 Sn 0.17212428382619 0.41666666666667 0.92688445544333 118.710 > 13 22 Sn 0.67212428382619 0.41666666666667 0.92688445544333 118.710 > 13 23 Sn 0.17212428382619 0.75000000000000 0.92688445544333 118.710 > 13 24 Sn 0.67212428382619 0.75000000000000 0.92688445544333 118.710 > 13 25 Sn 0.07787571617381 0.25000000000000 0.17688445544333 118.710 > 25 26 Sn 0.57787571617381 0.25000000000000 0.17688445544333 118.710 > 25 27 Sn 0.07787571617381 0.58333333333333 0.17688445544333 118.710 > 25 28 Sn 0.57787571617381 0.58333333333333 0.17688445544333 118.710 > 25 29 Sn 0.07787571617381 0.91666666666667 0.17688445544333 118.710 > 25 30 Sn 0.57787571617381 0.91666666666667 0.17688445544333 118.710 > 25 31 Sn 0.07787571617381 0.25000000000000 0.67688445544333 118.710 > 25 32 Sn 0.57787571617381 0.25000000000000 0.67688445544333 118.710 > 25 33 Sn 0.07787571617381 0.58333333333333 0.67688445544333 118.710 > 25 34 Sn 0.57787571617381 0.58333333333333 0.67688445544333 118.710 > 25 35 Sn 0.07787571617381 0.91666666666667 0.67688445544333 118.710 > 25 36 Sn 0.57787571617381 0.91666666666667 0.67688445544333 118.710 > 25 37 Sn 0.42212428382619 0.08333333333333 0.32311554455667 118.710 > 37 38 Sn 0.92212428382619 0.08333333333333 0.32311554455667 118.710 > 37 39 Sn 0.42212428382619 0.41666666666667 0.32311554455667 118.710 > 37 40 Sn 0.92212428382619 0.41666666666667 0.32311554455667 118.710 > 37 41 Sn 0.42212428382619 0.75000000000000 0.32311554455667 118.710 > 37 42 Sn 0.92212428382619 0.75000000000000 0.32311554455667 118.710 > 37 43 Sn 0.42212428382619 0.08333333333333 0.82311554455667 118.710 > 37 44 Sn 0.92212428382619 0.08333333333333 0.82311554455667 118.710 > 37 45 Sn 0.42212428382619 0.41666666666667 0.82311554455667 118.710 > 37 46 Sn 0.92212428382619 0.41666666666667 0.82311554455667 118.710 > 37 47 Sn 0.42212428382619 0.75000000000000 0.82311554455667 118.710 > 37 48 Sn 0.92212428382619 0.75000000000000 0.82311554455667 118.710 > 37 49 I 0.49677896562394 0.25000000000000 0.41489863579821 126.904 > 49 50 I 0.99677896562394 0.25000000000000 0.41489863579821 126.904 > 49 51 I 0.49677896562394 0.58333333333333 0.41489863579821 126.904 > 49 52 I 0.99677896562394 0.58333333333333 0.41489863579821 126.904 > 49 53 I 0.49677896562394 0.91666666666667 0.41489863579821 126.904 > 49 54 I 0.99677896562394 0.91666666666667 0.41489863579821 126.904 > 49 55 I 0.49677896562394 0.25000000000000 0.91489863579821 126.904 > 49 56 I 0.99677896562394 0.25000000000000 0.91489863579821 126.904 > 49 57 I 0.49677896562394 0.58333333333333 0.91489863579821 126.904 > 49 58 I 0.99677896562394 0.58333333333333 0.91489863579821 126.904 > 49 59 I 0.49677896562394 0.91666666666667 0.91489863579821 126.904 > 49 60 I 0.99677896562394 0.91666666666667 0.91489863579821 126.904 > 49 61 I 0.25322103437606 0.08333333333333 0.16489863579821 126.904 > 61 62 I 0.75322103437606 0.08333333333333 0.16489863579821 126.904 > 61 63 I 0.25322103437606 0.41666666666667 0.16489863579821 126.904 > 61 64 I 0.75322103437606 0.41666666666667 0.16489863579821 126.904 > 61 65 I 0.25322103437606 0.75000000000000 0.16489863579821 126.904 > 61 66 I 0.75322103437606 0.75000000000000 0.16489863579821 126.904 > 61 67 I 0.25322103437606 0.08333333333333 0.66489863579821 126.904 > 61 68 I 0.75322103437606 0.08333333333333 0.66489863579821 126.904 > 61 69 I 0.25322103437606 0.41666666666667 0.66489863579821 126.904 > 61 70 I 0.75322103437606 0.41666666666667 0.66489863579821 126.904 > 61 71 I 0.25322103437606 0.75000000000000 0.66489863579821 126.904 > 61 72 I 0.75322103437606 0.75000000000000 0.66489863579821 126.904 > 61 73 I 0.24677896562394 0.25000000000000 0.33510136420179 126.904 > 73 74 I 0.74677896562394 0.25000000000000 0.33510136420179 126.904 > 73 75 I 0.24677896562394 0.58333333333333 0.33510136420179 126.904 > 73 76 I 0.74677896562394 0.58333333333333 0.33510136420179 126.904 > 73 77 I 0.24677896562394 0.91666666666667 0.33510136420179 126.904 > 73 78 I 0.74677896562394 0.91666666666667 0.33510136420179 126.904 > 73 79 I 0.24677896562394 0.25000000000000 0.83510136420179 126.904 > 73 80 I 0.74677896562394 0.25000000000000 0.83510136420179 126.904 > 73 81 I 0.24677896562394 0.58333333333333 0.83510136420179 126.904 > 73 82 I 0.74677896562394 0.58333333333333 0.83510136420179 126.904 > 73 83 I 0.24677896562394 0.91666666666667 0.83510136420179 126.904 > 73 84 I 0.74677896562394 0.91666666666667 0.83510136420179 126.904 > 73 85 I 0.00322103437606 0.08333333333333 0.08510136420179 126.904 > 85 86 I 0.50322103437606 0.08333333333333 0.08510136420179 126.904 > 85 87 I 0.00322103437606 0.41666666666667 0.08510136420179 126.904 > 85 88 I 0.50322103437606 0.41666666666667 0.08510136420179 126.904 > 85 89 I 0.00322103437606 0.75000000000000 0.08510136420179 126.904 > 85 90 I 0.50322103437606 0.75000000000000 0.08510136420179 126.904 > 85 91 I 0.00322103437606 0.08333333333333 0.58510136420179 126.904 > 85 92 I 0.50322103437606 0.08333333333333 0.58510136420179 126.904 > 85 93 I 0.00322103437606 0.41666666666667 0.58510136420179 126.904 > 85 94 I 0.50322103437606 0.41666666666667 0.58510136420179 126.904 > 85 95 I 0.00322103437606 0.75000000000000 0.58510136420179 126.904 > 85 96 I 0.50322103437606 0.75000000000000 0.58510136420179 126.904 > 85 97 Cl 0.32337291218902 0.08333333333333 0.47377522590405 35.453 > 97 98 Cl 0.82337291218902 0.08333333333333 0.47377522590405 35.453 > 97 99 Cl 0.32337291218902 0.41666666666667 0.47377522590405 35.453 > 97 100 Cl 0.82337291218902 0.41666666666667 0.47377522590405 35.453 > 97 101 Cl 0.32337291218902 0.75000000000000 0.47377522590405 35.453 > 97 102 Cl 0.82337291218902 0.75000000000000 0.47377522590405 35.453 > 97 103 Cl 0.32337291218902 0.08333333333333 0.97377522590405 35.453 > 97 104 Cl 0.82337291218902 0.08333333333333 0.97377522590405 35.453 > 97 105 Cl 0.32337291218902 0.41666666666667 0.97377522590405 35.453 > 97 106 Cl 0.82337291218902 0.41666666666667 0.97377522590405 35.453 > 97 107 Cl 0.32337291218902 0.75000000000000 0.97377522590405 35.453 > 97 108 Cl 0.82337291218902 0.75000000000000 0.97377522590405 35.453 > 97 109 Cl 0.42662708781098 0.25000000000000 0.22377522590405 35.453 > 109 110 Cl 0.92662708781098 0.25000000000000 0.22377522590405 35.453 > 109 111 Cl 0.42662708781098 0.58333333333333 0.22377522590405 35.453 > 109 112 Cl 0.92662708781098 0.58333333333333 0.22377522590405 35.453 > 109 113 Cl 0.42662708781098 0.91666666666667 0.22377522590405 35.453 > 109 114 Cl 0.92662708781098 0.91666666666667 0.22377522590405 35.453 > 109 115 Cl 0.42662708781098 0.25000000000000 0.72377522590405 35.453 > 109 116 Cl 0.92662708781098 0.25000000000000 0.72377522590405 35.453 > 109 117 Cl 0.42662708781098 0.58333333333333 0.72377522590405 35.453 > 109 118 Cl 0.92662708781098 0.58333333333333 0.72377522590405 35.453 > 109 119 Cl 0.42662708781098 0.91666666666667 0.72377522590405 35.453 > 109 120 Cl 0.92662708781098 0.91666666666667 0.72377522590405 35.453 > 109 121 Cl 0.07337291218902 0.08333333333333 0.27622477409595 35.453 > 121 122 Cl 0.57337291218902 0.08333333333333 0.27622477409595 35.453 > 121 123 Cl 0.07337291218902 0.41666666666667 0.27622477409595 35.453 > 121 124 Cl 0.57337291218902 0.41666666666667 0.27622477409595 35.453 > 121 125 Cl 0.07337291218902 0.75000000000000 0.27622477409595 35.453 > 121 126 Cl 0.57337291218902 0.75000000000000 0.27622477409595 35.453 > 121 127 Cl 0.07337291218902 0.08333333333333 0.77622477409595 35.453 > 121 128 Cl 0.57337291218902 0.08333333333333 0.77622477409595 35.453 > 121 129 Cl 0.07337291218902 0.41666666666667 0.77622477409595 35.453 > 121 130 Cl 0.57337291218902 0.41666666666667 0.77622477409595 35.453 > 121 131 Cl 0.07337291218902 0.75000000000000 0.77622477409595 35.453 > 121 132 Cl 0.57337291218902 0.75000000000000 0.77622477409595 35.453 > 121 133 Cl 0.17662708781098 0.25000000000000 0.02622477409595 35.453 > 133 134 Cl 0.67662708781098 0.25000000000000 0.02622477409595 35.453 > 133 135 Cl 0.17662708781098 0.58333333333333 0.02622477409595 35.453 > 133 136 Cl 0.67662708781098 0.58333333333333 0.02622477409595 35.453 > 133 137 Cl 0.17662708781098 0.91666666666667 0.02622477409595 35.453 > 133 138 Cl 0.67662708781098 0.91666666666667 0.02622477409595 35.453 > 133 139 Cl 0.17662708781098 0.25000000000000 0.52622477409595 35.453 > 133 140 Cl 0.67662708781098 0.25000000000000 0.52622477409595 35.453 > 133 141 Cl 0.17662708781098 0.58333333333333 0.52622477409595 35.453 > 133 142 Cl 0.67662708781098 0.58333333333333 0.52622477409595 35.453 > 133 143 Cl 0.17662708781098 0.91666666666667 0.52622477409595 35.453 > 133 144 Cl 0.67662708781098 0.91666666666667 0.52622477409595 35.453 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1978688 0.0000000 0.0000000 0.0000000 8.9071613 0.0000000 0.0000000 0.0000000 6.8560987 -------------------------- Born effective charges -------------------------- 1 Sn 3.3670216 0.0000000 -0.0062419 0.0000000 4.8417235 0.0000000 0.8353089 0.0000000 3.4646494 2 Sn 3.3670216 0.0000000 -0.0062419 0.0000000 4.8417235 0.0000000 0.8353089 0.0000000 3.4646494 3 Sn 3.3670216 0.0000000 0.0062419 0.0000000 4.8417235 0.0000000 -0.8353089 0.0000000 3.4646494 4 Sn 3.3670216 0.0000000 0.0062419 0.0000000 4.8417235 0.0000000 -0.8353089 0.0000000 3.4646494 5 I -1.5329898 0.0000000 -0.8009966 0.0000000 -2.7250227 0.0000000 -0.6409157 0.0000000 -1.2005052 6 I -1.5329898 0.0000000 0.8009966 0.0000000 -2.7250227 0.0000000 0.6409157 0.0000000 -1.2005052 7 I -1.5329898 0.0000000 0.8009966 0.0000000 -2.7250227 0.0000000 0.6409157 0.0000000 -1.2005052 8 I -1.5329898 0.0000000 -0.8009966 0.0000000 -2.7250227 0.0000000 -0.6409157 0.0000000 -1.2005052 9 Cl -1.8340318 0.0000000 -0.2212064 0.0000000 -2.1167008 0.0000000 -0.8616464 0.0000000 -2.2641442 10 Cl -1.8340318 0.0000000 0.2212064 0.0000000 -2.1167008 0.0000000 0.8616464 0.0000000 -2.2641442 11 Cl -1.8340318 0.0000000 0.2212064 0.0000000 -2.1167008 0.0000000 0.8616464 0.0000000 -2.2641442 12 Cl -1.8340318 0.0000000 -0.2212064 0.0000000 -2.1167008 0.0000000 -0.8616464 0.0000000 -2.2641442 ---------------------------------------------------------------------------- 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 19:17:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:17:23]------------------------- 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 8.276237430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.316134670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.999767260000002 Atomic positions (fractional): 1 Sn 0.65575143234762 0.75000000000000 0.14623108911335 118.710 2 Sn 0.34424856765238 0.25000000000000 0.85376891088665 118.710 3 Sn 0.15575143234762 0.75000000000000 0.35376891088666 118.710 4 Sn 0.84424856765238 0.25000000000000 0.64623108911335 118.710 5 I 0.99355793124789 0.75000000000000 0.82979727159641 126.904 6 I 0.50644206875211 0.25000000000000 0.32979727159641 126.904 7 I 0.49355793124788 0.75000000000000 0.67020272840359 126.904 8 I 0.00644206875212 0.25000000000000 0.17020272840359 126.904 9 Cl 0.64674582437804 0.25000000000000 0.94755045180810 35.453 10 Cl 0.85325417562196 0.75000000000000 0.44755045180810 35.453 11 Cl 0.14674582437804 0.25000000000000 0.55244954819190 35.453 12 Cl 0.35325417562196 0.75000000000000 0.05244954819190 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.552474860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.948404010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.999534520000005 Atomic positions (fractional): 1 Sn 0.32787571617381 0.25000000000000 0.07311554455667 118.710 > 1 2 Sn 0.82787571617381 0.25000000000000 0.07311554455667 118.710 > 1 3 Sn 0.32787571617381 0.58333333333333 0.07311554455667 118.710 > 1 4 Sn 0.82787571617381 0.58333333333333 0.07311554455667 118.710 > 1 5 Sn 0.32787571617381 0.91666666666667 0.07311554455667 118.710 > 1 6 Sn 0.82787571617381 0.91666666666667 0.07311554455667 118.710 > 1 7 Sn 0.32787571617381 0.25000000000000 0.57311554455667 118.710 > 1 8 Sn 0.82787571617381 0.25000000000000 0.57311554455667 118.710 > 1 9 Sn 0.32787571617381 0.58333333333333 0.57311554455667 118.710 > 1 10 Sn 0.82787571617381 0.58333333333333 0.57311554455667 118.710 > 1 11 Sn 0.32787571617381 0.91666666666667 0.57311554455667 118.710 > 1 12 Sn 0.82787571617381 0.91666666666667 0.57311554455667 118.710 > 1 13 Sn 0.17212428382619 0.08333333333333 0.42688445544333 118.710 > 13 14 Sn 0.67212428382619 0.08333333333333 0.42688445544333 118.710 > 13 15 Sn 0.17212428382619 0.41666666666667 0.42688445544333 118.710 > 13 16 Sn 0.67212428382619 0.41666666666667 0.42688445544333 118.710 > 13 17 Sn 0.17212428382619 0.75000000000000 0.42688445544333 118.710 > 13 18 Sn 0.67212428382619 0.75000000000000 0.42688445544333 118.710 > 13 19 Sn 0.17212428382619 0.08333333333333 0.92688445544333 118.710 > 13 20 Sn 0.67212428382619 0.08333333333333 0.92688445544333 118.710 > 13 21 Sn 0.17212428382619 0.41666666666667 0.92688445544333 118.710 > 13 22 Sn 0.67212428382619 0.41666666666667 0.92688445544333 118.710 > 13 23 Sn 0.17212428382619 0.75000000000000 0.92688445544333 118.710 > 13 24 Sn 0.67212428382619 0.75000000000000 0.92688445544333 118.710 > 13 25 Sn 0.07787571617381 0.25000000000000 0.17688445544333 118.710 > 25 26 Sn 0.57787571617381 0.25000000000000 0.17688445544333 118.710 > 25 27 Sn 0.07787571617381 0.58333333333333 0.17688445544333 118.710 > 25 28 Sn 0.57787571617381 0.58333333333333 0.17688445544333 118.710 > 25 29 Sn 0.07787571617381 0.91666666666667 0.17688445544333 118.710 > 25 30 Sn 0.57787571617381 0.91666666666667 0.17688445544333 118.710 > 25 31 Sn 0.07787571617381 0.25000000000000 0.67688445544333 118.710 > 25 32 Sn 0.57787571617381 0.25000000000000 0.67688445544333 118.710 > 25 33 Sn 0.07787571617381 0.58333333333333 0.67688445544333 118.710 > 25 34 Sn 0.57787571617381 0.58333333333333 0.67688445544333 118.710 > 25 35 Sn 0.07787571617381 0.91666666666667 0.67688445544333 118.710 > 25 36 Sn 0.57787571617381 0.91666666666667 0.67688445544333 118.710 > 25 37 Sn 0.42212428382619 0.08333333333333 0.32311554455667 118.710 > 37 38 Sn 0.92212428382619 0.08333333333333 0.32311554455667 118.710 > 37 39 Sn 0.42212428382619 0.41666666666667 0.32311554455667 118.710 > 37 40 Sn 0.92212428382619 0.41666666666667 0.32311554455667 118.710 > 37 41 Sn 0.42212428382619 0.75000000000000 0.32311554455667 118.710 > 37 42 Sn 0.92212428382619 0.75000000000000 0.32311554455667 118.710 > 37 43 Sn 0.42212428382619 0.08333333333333 0.82311554455667 118.710 > 37 44 Sn 0.92212428382619 0.08333333333333 0.82311554455667 118.710 > 37 45 Sn 0.42212428382619 0.41666666666667 0.82311554455667 118.710 > 37 46 Sn 0.92212428382619 0.41666666666667 0.82311554455667 118.710 > 37 47 Sn 0.42212428382619 0.75000000000000 0.82311554455667 118.710 > 37 48 Sn 0.92212428382619 0.75000000000000 0.82311554455667 118.710 > 37 49 I 0.49677896562394 0.25000000000000 0.41489863579821 126.904 > 49 50 I 0.99677896562394 0.25000000000000 0.41489863579821 126.904 > 49 51 I 0.49677896562394 0.58333333333333 0.41489863579821 126.904 > 49 52 I 0.99677896562394 0.58333333333333 0.41489863579821 126.904 > 49 53 I 0.49677896562394 0.91666666666667 0.41489863579821 126.904 > 49 54 I 0.99677896562394 0.91666666666667 0.41489863579821 126.904 > 49 55 I 0.49677896562394 0.25000000000000 0.91489863579821 126.904 > 49 56 I 0.99677896562394 0.25000000000000 0.91489863579821 126.904 > 49 57 I 0.49677896562394 0.58333333333333 0.91489863579821 126.904 > 49 58 I 0.99677896562394 0.58333333333333 0.91489863579821 126.904 > 49 59 I 0.49677896562394 0.91666666666667 0.91489863579821 126.904 > 49 60 I 0.99677896562394 0.91666666666667 0.91489863579821 126.904 > 49 61 I 0.25322103437606 0.08333333333333 0.16489863579821 126.904 > 61 62 I 0.75322103437606 0.08333333333333 0.16489863579821 126.904 > 61 63 I 0.25322103437606 0.41666666666667 0.16489863579821 126.904 > 61 64 I 0.75322103437606 0.41666666666667 0.16489863579821 126.904 > 61 65 I 0.25322103437606 0.75000000000000 0.16489863579821 126.904 > 61 66 I 0.75322103437606 0.75000000000000 0.16489863579821 126.904 > 61 67 I 0.25322103437606 0.08333333333333 0.66489863579821 126.904 > 61 68 I 0.75322103437606 0.08333333333333 0.66489863579821 126.904 > 61 69 I 0.25322103437606 0.41666666666667 0.66489863579821 126.904 > 61 70 I 0.75322103437606 0.41666666666667 0.66489863579821 126.904 > 61 71 I 0.25322103437606 0.75000000000000 0.66489863579821 126.904 > 61 72 I 0.75322103437606 0.75000000000000 0.66489863579821 126.904 > 61 73 I 0.24677896562394 0.25000000000000 0.33510136420179 126.904 > 73 74 I 0.74677896562394 0.25000000000000 0.33510136420179 126.904 > 73 75 I 0.24677896562394 0.58333333333333 0.33510136420179 126.904 > 73 76 I 0.74677896562394 0.58333333333333 0.33510136420179 126.904 > 73 77 I 0.24677896562394 0.91666666666667 0.33510136420179 126.904 > 73 78 I 0.74677896562394 0.91666666666667 0.33510136420179 126.904 > 73 79 I 0.24677896562394 0.25000000000000 0.83510136420179 126.904 > 73 80 I 0.74677896562394 0.25000000000000 0.83510136420179 126.904 > 73 81 I 0.24677896562394 0.58333333333333 0.83510136420179 126.904 > 73 82 I 0.74677896562394 0.58333333333333 0.83510136420179 126.904 > 73 83 I 0.24677896562394 0.91666666666667 0.83510136420179 126.904 > 73 84 I 0.74677896562394 0.91666666666667 0.83510136420179 126.904 > 73 85 I 0.00322103437606 0.08333333333333 0.08510136420179 126.904 > 85 86 I 0.50322103437606 0.08333333333333 0.08510136420179 126.904 > 85 87 I 0.00322103437606 0.41666666666667 0.08510136420179 126.904 > 85 88 I 0.50322103437606 0.41666666666667 0.08510136420179 126.904 > 85 89 I 0.00322103437606 0.75000000000000 0.08510136420179 126.904 > 85 90 I 0.50322103437606 0.75000000000000 0.08510136420179 126.904 > 85 91 I 0.00322103437606 0.08333333333333 0.58510136420179 126.904 > 85 92 I 0.50322103437606 0.08333333333333 0.58510136420179 126.904 > 85 93 I 0.00322103437606 0.41666666666667 0.58510136420179 126.904 > 85 94 I 0.50322103437606 0.41666666666667 0.58510136420179 126.904 > 85 95 I 0.00322103437606 0.75000000000000 0.58510136420179 126.904 > 85 96 I 0.50322103437606 0.75000000000000 0.58510136420179 126.904 > 85 97 Cl 0.32337291218902 0.08333333333333 0.47377522590405 35.453 > 97 98 Cl 0.82337291218902 0.08333333333333 0.47377522590405 35.453 > 97 99 Cl 0.32337291218902 0.41666666666667 0.47377522590405 35.453 > 97 100 Cl 0.82337291218902 0.41666666666667 0.47377522590405 35.453 > 97 101 Cl 0.32337291218902 0.75000000000000 0.47377522590405 35.453 > 97 102 Cl 0.82337291218902 0.75000000000000 0.47377522590405 35.453 > 97 103 Cl 0.32337291218902 0.08333333333333 0.97377522590405 35.453 > 97 104 Cl 0.82337291218902 0.08333333333333 0.97377522590405 35.453 > 97 105 Cl 0.32337291218902 0.41666666666667 0.97377522590405 35.453 > 97 106 Cl 0.82337291218902 0.41666666666667 0.97377522590405 35.453 > 97 107 Cl 0.32337291218902 0.75000000000000 0.97377522590405 35.453 > 97 108 Cl 0.82337291218902 0.75000000000000 0.97377522590405 35.453 > 97 109 Cl 0.42662708781098 0.25000000000000 0.22377522590405 35.453 > 109 110 Cl 0.92662708781098 0.25000000000000 0.22377522590405 35.453 > 109 111 Cl 0.42662708781098 0.58333333333333 0.22377522590405 35.453 > 109 112 Cl 0.92662708781098 0.58333333333333 0.22377522590405 35.453 > 109 113 Cl 0.42662708781098 0.91666666666667 0.22377522590405 35.453 > 109 114 Cl 0.92662708781098 0.91666666666667 0.22377522590405 35.453 > 109 115 Cl 0.42662708781098 0.25000000000000 0.72377522590405 35.453 > 109 116 Cl 0.92662708781098 0.25000000000000 0.72377522590405 35.453 > 109 117 Cl 0.42662708781098 0.58333333333333 0.72377522590405 35.453 > 109 118 Cl 0.92662708781098 0.58333333333333 0.72377522590405 35.453 > 109 119 Cl 0.42662708781098 0.91666666666667 0.72377522590405 35.453 > 109 120 Cl 0.92662708781098 0.91666666666667 0.72377522590405 35.453 > 109 121 Cl 0.07337291218902 0.08333333333333 0.27622477409595 35.453 > 121 122 Cl 0.57337291218902 0.08333333333333 0.27622477409595 35.453 > 121 123 Cl 0.07337291218902 0.41666666666667 0.27622477409595 35.453 > 121 124 Cl 0.57337291218902 0.41666666666667 0.27622477409595 35.453 > 121 125 Cl 0.07337291218902 0.75000000000000 0.27622477409595 35.453 > 121 126 Cl 0.57337291218902 0.75000000000000 0.27622477409595 35.453 > 121 127 Cl 0.07337291218902 0.08333333333333 0.77622477409595 35.453 > 121 128 Cl 0.57337291218902 0.08333333333333 0.77622477409595 35.453 > 121 129 Cl 0.07337291218902 0.41666666666667 0.77622477409595 35.453 > 121 130 Cl 0.57337291218902 0.41666666666667 0.77622477409595 35.453 > 121 131 Cl 0.07337291218902 0.75000000000000 0.77622477409595 35.453 > 121 132 Cl 0.57337291218902 0.75000000000000 0.77622477409595 35.453 > 121 133 Cl 0.17662708781098 0.25000000000000 0.02622477409595 35.453 > 133 134 Cl 0.67662708781098 0.25000000000000 0.02622477409595 35.453 > 133 135 Cl 0.17662708781098 0.58333333333333 0.02622477409595 35.453 > 133 136 Cl 0.67662708781098 0.58333333333333 0.02622477409595 35.453 > 133 137 Cl 0.17662708781098 0.91666666666667 0.02622477409595 35.453 > 133 138 Cl 0.67662708781098 0.91666666666667 0.02622477409595 35.453 > 133 139 Cl 0.17662708781098 0.25000000000000 0.52622477409595 35.453 > 133 140 Cl 0.67662708781098 0.25000000000000 0.52622477409595 35.453 > 133 141 Cl 0.17662708781098 0.58333333333333 0.52622477409595 35.453 > 133 142 Cl 0.67662708781098 0.58333333333333 0.52622477409595 35.453 > 133 143 Cl 0.17662708781098 0.91666666666667 0.52622477409595 35.453 > 133 144 Cl 0.67662708781098 0.91666666666667 0.52622477409595 35.453 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.1978688 0.0000000 0.0000000 0.0000000 8.9071613 0.0000000 0.0000000 0.0000000 6.8560987 -------------------------- Born effective charges -------------------------- 1 Sn 3.3670216 0.0000000 -0.0062419 0.0000000 4.8417235 0.0000000 0.8353089 0.0000000 3.4646494 2 Sn 3.3670216 0.0000000 -0.0062419 0.0000000 4.8417235 0.0000000 0.8353089 0.0000000 3.4646494 3 Sn 3.3670216 0.0000000 0.0062419 0.0000000 4.8417235 0.0000000 -0.8353089 0.0000000 3.4646494 4 Sn 3.3670216 0.0000000 0.0062419 0.0000000 4.8417235 0.0000000 -0.8353089 0.0000000 3.4646494 5 I -1.5329898 0.0000000 -0.8009966 0.0000000 -2.7250227 0.0000000 -0.6409157 0.0000000 -1.2005052 6 I -1.5329898 0.0000000 0.8009966 0.0000000 -2.7250227 0.0000000 0.6409157 0.0000000 -1.2005052 7 I -1.5329898 0.0000000 0.8009966 0.0000000 -2.7250227 0.0000000 0.6409157 0.0000000 -1.2005052 8 I -1.5329898 0.0000000 -0.8009966 0.0000000 -2.7250227 0.0000000 -0.6409157 0.0000000 -1.2005052 9 Cl -1.8340318 0.0000000 -0.2212064 0.0000000 -2.1167008 0.0000000 -0.8616464 0.0000000 -2.2641442 10 Cl -1.8340318 0.0000000 0.2212064 0.0000000 -2.1167008 0.0000000 0.8616464 0.0000000 -2.2641442 11 Cl -1.8340318 0.0000000 0.2212064 0.0000000 -2.1167008 0.0000000 0.8616464 0.0000000 -2.2641442 12 Cl -1.8340318 0.0000000 -0.2212064 0.0000000 -2.1167008 0.0000000 -0.8616464 0.0000000 -2.2641442 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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: 299, Lambda: 0.17 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: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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 0.745 ( 0.000 0.000 0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.174 ( 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: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 9.192 0.000 0.000) 9.192 0.297 ( 13.976 0.000 0.000) 13.976 0.472 ( 21.387 0.000 0.000) 21.387 0.773 ( 2.590 0.000 0.000) 2.590 0.906 ( -4.892 0.000 0.000) 4.892 0.991 ( -2.997 0.000 0.000) 2.997 1.061 ( -2.094 0.000 0.000) 2.094 1.066 ( 5.759 0.000 0.000) 5.759 1.160 ( -0.965 0.000 0.000) 0.965 1.510 ( 6.333 0.000 0.000) 6.333 1.617 ( -2.583 0.000 0.000) 2.583 1.673 ( 0.104 0.000 0.000) 0.104 1.770 ( 0.841 0.000 0.000) 0.841 1.850 ( -2.094 0.000 0.000) 2.094 2.165 ( -7.906 0.000 0.000) 7.906 2.180 ( -3.735 0.000 0.000) 3.735 2.274 ( 2.576 0.000 0.000) 2.576 2.559 ( -1.898 0.000 0.000) 1.898 2.596 ( 6.244 0.000 0.000) 6.244 3.076 ( -5.388 0.000 0.000) 5.388 3.234 ( 2.896 0.000 0.000) 2.896 3.281 ( 2.831 0.000 0.000) 2.831 3.295 ( 0.688 0.000 0.000) 0.688 3.534 ( 1.279 0.000 0.000) 1.279 3.647 ( -0.485 0.000 0.000) 0.485 3.884 ( -8.007 0.000 0.000) 8.007 4.124 ( 1.832 0.000 0.000) 1.832 4.292 ( -1.056 0.000 0.000) 1.056 4.530 ( -0.136 0.000 0.000) 0.136 4.547 ( 0.489 0.000 0.000) 0.489 4.590 ( -0.168 0.000 0.000) 0.168 4.913 ( -4.913 0.000 0.000) 4.913 5.864 ( 5.912 0.000 0.000) 5.912 5.888 ( 3.124 0.000 0.000) 3.124 6.049 ( 3.411 0.000 0.000) 3.411 6.777 ( -6.637 0.000 0.000) 6.637 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 7.584 0.000 0.000) 7.584 0.554 ( 11.402 0.000 0.000) 11.402 0.691 ( -5.009 0.000 0.000) 5.009 0.840 ( 3.888 0.000 0.000) 3.888 0.902 ( -5.876 0.000 0.000) 5.876 0.920 ( 11.166 0.000 0.000) 11.166 1.003 ( -3.582 0.000 0.000) 3.582 1.147 ( -0.531 0.000 0.000) 0.531 1.221 ( 9.403 0.000 0.000) 9.403 1.542 ( -4.734 0.000 0.000) 4.734 1.670 ( -0.413 0.000 0.000) 0.413 1.681 ( 10.068 0.000 0.000) 10.068 1.745 ( -3.956 0.000 0.000) 3.956 1.838 ( 1.706 0.000 0.000) 1.706 2.006 ( -7.131 0.000 0.000) 7.131 2.068 ( -7.384 0.000 0.000) 7.384 2.343 ( 4.053 0.000 0.000) 4.053 2.505 ( -3.363 0.000 0.000) 3.363 2.724 ( 6.207 0.000 0.000) 6.207 2.962 ( -5.815 0.000 0.000) 5.815 3.286 ( 1.614 0.000 0.000) 1.614 3.319 ( 0.743 0.000 0.000) 0.743 3.352 ( 5.543 0.000 0.000) 5.543 3.567 ( 1.856 0.000 0.000) 1.856 3.632 ( -1.078 0.000 0.000) 1.078 3.691 ( -10.230 0.000 0.000) 10.230 4.174 ( 2.879 0.000 0.000) 2.879 4.264 ( -1.589 0.000 0.000) 1.589 4.545 ( 2.203 0.000 0.000) 2.203 4.560 ( 0.722 0.000 0.000) 0.722 4.584 ( -0.399 0.000 0.000) 0.399 4.782 ( -7.632 0.000 0.000) 7.632 5.955 ( 3.036 0.000 0.000) 3.036 5.967 ( 3.228 0.000 0.000) 3.228 6.173 ( 8.934 0.000 0.000) 8.934 6.600 ( -10.339 0.000 0.000) 10.339 ======================= Grid point 3 (4/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -8.625 0.000 0.000) 8.625 0.528 ( 8.625 0.000 0.000) 8.625 0.755 ( -8.638 0.000 0.000) 8.638 0.755 ( 8.638 0.000 0.000) 8.638 0.923 ( -4.175 0.000 0.000) 4.175 0.923 ( 4.175 0.000 0.000) 4.175 1.101 ( -5.167 0.000 0.000) 5.167 1.101 ( 5.167 0.000 0.000) 5.167 1.414 ( -8.473 0.000 0.000) 8.473 1.414 ( 8.473 0.000 0.000) 8.473 1.674 ( -1.707 0.000 0.000) 1.707 1.674 ( 1.707 0.000 0.000) 1.707 1.889 ( -10.039 0.000 0.000) 10.039 1.889 ( 10.039 0.000 0.000) 10.039 1.895 ( -3.950 0.000 0.000) 3.950 1.895 ( 3.950 0.000 0.000) 3.950 2.428 ( -4.189 0.000 0.000) 4.189 2.428 ( 4.189 0.000 0.000) 4.189 2.845 ( -5.859 0.000 0.000) 5.859 2.845 ( 5.859 0.000 0.000) 5.859 3.313 ( -1.060 0.000 0.000) 1.060 3.313 ( 1.060 0.000 0.000) 1.060 3.497 ( -8.617 0.000 0.000) 8.617 3.497 ( 8.617 0.000 0.000) 8.617 3.604 ( -1.661 0.000 0.000) 1.661 3.604 ( 1.661 0.000 0.000) 1.661 4.227 ( -2.207 0.000 0.000) 2.207 4.227 ( 2.207 0.000 0.000) 2.207 4.574 ( -0.642 0.000 0.000) 0.642 4.574 ( 0.642 0.000 0.000) 0.642 4.633 ( -6.426 0.000 0.000) 6.426 4.633 ( 6.426 0.000 0.000) 6.426 5.993 ( -0.462 0.000 0.000) 0.462 5.993 ( 0.462 0.000 0.000) 0.462 6.381 ( -11.015 0.000 0.000) 11.015 6.381 ( 11.015 0.000 0.000) 11.015 ======================= Grid point 7 (5/84) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 0.000 16.220 0.000) 16.220 0.418 ( 0.000 20.486 0.000) 20.486 0.502 ( 0.000 25.553 0.000) 25.553 0.934 ( 0.000 5.445 0.000) 5.445 1.009 ( 0.000 21.651 0.000) 21.651 1.027 ( 0.000 3.240 0.000) 3.240 1.082 ( 0.000 5.683 0.000) 5.683 1.102 ( 0.000 2.720 0.000) 2.720 1.306 ( 0.000 12.059 0.000) 12.059 1.648 ( 0.000 -0.214 0.000) 0.214 1.669 ( 0.000 -0.312 0.000) 0.312 1.727 ( 0.000 -2.502 0.000) 2.502 1.836 ( 0.000 -3.871 0.000) 3.871 1.960 ( 0.000 -1.584 0.000) 1.584 2.239 ( 0.000 2.057 0.000) 2.057 2.286 ( 0.000 4.105 0.000) 4.105 2.498 ( 0.000 -1.427 0.000) 1.427 2.560 ( 0.000 -1.799 0.000) 1.799 3.082 ( 0.000 -9.553 0.000) 9.553 3.153 ( 0.000 -0.679 0.000) 0.679 3.180 ( 0.000 -1.110 0.000) 1.110 3.186 ( 0.000 -4.583 0.000) 4.583 3.363 ( 0.000 2.193 0.000) 2.193 3.463 ( 0.000 -4.933 0.000) 4.933 3.954 ( 0.000 -2.223 0.000) 2.223 4.050 ( 0.000 -5.280 0.000) 5.280 4.303 ( 0.000 -0.053 0.000) 0.053 4.377 ( 0.000 -9.409 0.000) 9.409 4.518 ( 0.000 -1.581 0.000) 1.581 4.598 ( 0.000 0.447 0.000) 0.447 4.659 ( 0.000 4.138 0.000) 4.138 5.040 ( 0.000 -2.851 0.000) 2.851 5.815 ( 0.000 2.009 0.000) 2.009 5.855 ( 0.000 0.244 0.000) 0.244 6.016 ( 0.000 -0.127 0.000) 0.127 6.108 ( 0.000 -6.411 0.000) 6.411 ======================= Grid point 8 (6/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 9.345 8.861 0.000) 12.878 0.451 ( 2.752 17.651 0.000) 17.864 0.686 ( 10.970 16.713 0.000) 19.992 0.903 ( -1.061 7.543 0.000) 7.617 1.009 ( 1.210 15.737 0.000) 15.783 1.040 ( -3.177 3.870 0.000) 5.007 1.113 ( 0.016 6.291 0.000) 6.291 1.116 ( 6.956 7.591 0.000) 10.296 1.281 ( -1.988 10.887 0.000) 11.067 1.636 ( -1.594 1.584 0.000) 2.247 1.650 ( -1.775 0.067 0.000) 1.777 1.738 ( 1.283 -2.847 0.000) 3.123 1.809 ( -2.556 -3.958 0.000) 4.712 1.907 ( -4.055 2.428 0.000) 4.727 2.211 ( -2.796 2.747 0.000) 3.919 2.306 ( 2.011 3.454 0.000) 3.997 2.410 ( -10.676 3.595 0.000) 11.265 2.545 ( -1.507 -1.389 0.000) 2.049 2.964 ( -12.864 16.948 0.000) 21.277 3.083 ( -4.517 0.084 0.000) 4.518 3.138 ( 1.677 -5.883 0.000) 6.117 3.236 ( 2.545 -4.745 0.000) 5.384 3.313 ( -1.822 2.091 0.000) 2.774 3.464 ( -0.202 -5.933 0.000) 5.937 3.890 ( -5.625 -0.208 0.000) 5.629 3.930 ( -20.263 21.845 0.000) 29.796 4.067 ( 1.717 -5.364 0.000) 5.632 4.292 ( -2.793 0.393 0.000) 2.820 4.479 ( 0.193 -5.264 0.000) 5.267 4.511 ( -0.422 -1.775 0.000) 1.825 4.598 ( 0.018 0.528 0.000) 0.528 4.916 ( -5.587 -0.819 0.000) 5.647 5.875 ( 5.086 1.031 0.000) 5.190 5.884 ( 2.848 -0.321 0.000) 2.866 6.043 ( 2.933 -0.584 0.000) 2.991 6.476 ( 9.675 -20.212 0.000) 22.408 ======================= Grid point 9 (7/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 3.441 12.455 0.000) 12.921 0.593 ( 9.732 3.117 0.000) 10.219 0.739 ( -2.503 5.657 0.000) 6.186 0.959 ( -5.057 4.397 0.000) 6.701 0.977 ( 4.610 15.431 0.000) 16.105 1.078 ( 6.310 10.652 0.000) 12.381 1.094 ( -1.908 9.904 0.000) 10.086 1.246 ( -1.464 8.543 0.000) 8.668 1.292 ( 10.045 7.916 0.000) 12.789 1.583 ( -3.512 4.065 0.000) 5.372 1.621 ( -0.346 -0.226 0.000) 0.413 1.722 ( -4.515 -2.300 0.000) 5.067 1.788 ( 1.993 -3.949 0.000) 4.423 1.849 ( -1.398 2.840 0.000) 3.166 2.135 ( -4.379 5.353 0.000) 6.916 2.160 ( -9.894 12.259 0.000) 15.754 2.363 ( 3.419 2.207 0.000) 4.070 2.501 ( -2.793 -0.402 0.000) 2.821 2.857 ( 0.426 11.643 0.000) 11.651 2.989 ( -4.621 2.215 0.000) 5.124 3.209 ( 4.734 -7.968 0.000) 9.268 3.276 ( 1.373 -4.569 0.000) 4.771 3.302 ( 0.183 -1.826 0.000) 1.835 3.434 ( -3.316 -8.936 0.000) 9.531 3.751 ( -3.002 9.837 0.000) 10.284 3.776 ( -4.485 4.435 0.000) 6.308 4.116 ( 2.935 -5.461 0.000) 6.200 4.234 ( -2.870 -3.067 0.000) 4.201 4.500 ( 1.227 -4.992 0.000) 5.141 4.511 ( 0.464 -2.734 0.000) 2.773 4.604 ( 0.892 0.998 0.000) 1.338 4.786 ( -7.018 -0.363 0.000) 7.027 5.947 ( 2.908 -0.807 0.000) 3.018 5.965 ( 2.814 -0.262 0.000) 2.826 6.149 ( 7.663 -2.358 0.000) 8.018 6.482 ( -5.641 -10.700 0.000) 12.096 ======================= Grid point 10 (8/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -4.812 7.174 0.000) 8.638 0.598 ( 4.812 7.174 0.000) 8.638 0.829 ( -7.784 5.024 0.000) 9.264 0.829 ( 7.784 5.024 0.000) 9.264 1.044 ( -2.823 13.058 0.000) 13.359 1.044 ( 2.823 13.058 0.000) 13.359 1.197 ( -4.195 7.461 0.000) 8.560 1.197 ( 4.195 7.461 0.000) 8.560 1.480 ( -7.500 6.695 0.000) 10.053 1.480 ( 7.500 6.695 0.000) 10.053 1.640 ( -2.438 -1.964 0.000) 3.131 1.640 ( 2.438 -1.964 0.000) 3.131 1.828 ( -1.489 -2.255 0.000) 2.702 1.828 ( 1.489 -2.255 0.000) 2.702 2.068 ( -0.700 10.168 0.000) 10.192 2.068 ( 0.700 10.168 0.000) 10.192 2.436 ( -3.576 0.824 0.000) 3.670 2.436 ( 3.576 0.824 0.000) 3.670 2.904 ( -3.597 5.225 0.000) 6.343 2.904 ( 3.597 5.225 0.000) 6.343 3.286 ( -0.833 -2.871 0.000) 2.989 3.286 ( 0.833 -2.871 0.000) 2.989 3.338 ( -4.918 -10.060 0.000) 11.198 3.338 ( 4.918 -10.060 0.000) 11.198 3.728 ( -0.443 7.121 0.000) 7.134 3.728 ( 0.443 7.121 0.000) 7.134 4.176 ( -2.931 -4.878 0.000) 5.691 4.176 ( 2.931 -4.878 0.000) 5.691 4.517 ( -0.244 -4.202 0.000) 4.209 4.517 ( 0.244 -4.202 0.000) 4.209 4.658 ( -4.921 1.002 0.000) 5.022 4.658 ( 4.921 1.002 0.000) 5.022 5.985 ( -0.600 -0.810 0.000) 1.008 5.985 ( 0.600 -0.810 0.000) 1.008 6.325 ( -8.996 -5.425 0.000) 10.506 6.325 ( 8.996 -5.425 0.000) 10.506 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 14.728 0.000) 14.728 0.766 ( 0.000 14.954 0.000) 14.954 0.968 ( 0.000 21.085 0.000) 21.085 1.055 ( 0.000 6.208 0.000) 6.208 1.118 ( 0.000 7.256 0.000) 7.256 1.196 ( 0.000 6.936 0.000) 6.936 1.208 ( 0.000 6.497 0.000) 6.497 1.406 ( 0.000 16.707 0.000) 16.707 1.565 ( 0.000 -7.871 0.000) 7.871 1.579 ( 0.000 14.837 0.000) 14.837 1.657 ( 0.000 -1.012 0.000) 1.012 1.730 ( 0.000 2.165 0.000) 2.165 1.733 ( 0.000 -6.391 0.000) 6.391 1.925 ( 0.000 -1.671 0.000) 1.671 2.288 ( 0.000 2.695 0.000) 2.695 2.418 ( 0.000 10.020 0.000) 10.020 2.452 ( 0.000 -3.510 0.000) 3.510 2.521 ( 0.000 -1.851 0.000) 1.851 2.877 ( 0.000 -11.056 0.000) 11.056 3.057 ( 0.000 -8.537 0.000) 8.537 3.075 ( 0.000 -8.294 0.000) 8.294 3.148 ( 0.000 -2.176 0.000) 2.176 3.376 ( 0.000 -0.779 0.000) 0.779 3.388 ( 0.000 -2.125 0.000) 2.125 3.881 ( 0.000 -4.965 0.000) 4.965 3.924 ( 0.000 -7.154 0.000) 7.154 4.195 ( 0.000 -8.943 0.000) 8.943 4.299 ( 0.000 -0.429 0.000) 0.429 4.476 ( 0.000 -2.547 0.000) 2.547 4.600 ( 0.000 -0.431 0.000) 0.431 4.694 ( 0.000 -0.766 0.000) 0.766 4.960 ( 0.000 -5.431 0.000) 5.431 5.858 ( 0.000 -0.006 0.000) 0.006 5.863 ( 0.000 2.768 0.000) 2.768 5.956 ( 0.000 -8.328 0.000) 8.328 6.015 ( 0.000 0.117 0.000) 0.117 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 1.955 13.820 0.000) 13.957 0.766 ( -0.128 13.976 0.000) 13.977 0.949 ( -2.605 10.073 0.000) 10.404 1.122 ( 4.969 8.343 0.000) 9.711 1.148 ( -2.608 7.440 0.000) 7.884 1.197 ( 7.483 13.375 0.000) 15.326 1.257 ( 2.454 7.366 0.000) 7.764 1.415 ( 1.273 15.272 0.000) 15.325 1.491 ( -4.377 5.376 0.000) 6.933 1.624 ( 1.998 -0.115 0.000) 2.002 1.645 ( -1.041 -0.594 0.000) 1.199 1.707 ( -2.040 -5.183 0.000) 5.570 1.745 ( 0.873 3.755 0.000) 3.855 1.907 ( -1.668 -0.610 0.000) 1.776 2.270 ( -1.650 3.030 0.000) 3.450 2.409 ( -3.557 0.817 0.000) 3.650 2.419 ( -0.541 5.530 0.000) 5.556 2.515 ( -0.653 -1.397 0.000) 1.542 2.894 ( 1.545 -10.133 0.000) 10.250 3.037 ( -1.757 -5.902 0.000) 6.158 3.097 ( 1.927 -9.353 0.000) 9.549 3.134 ( -1.174 -0.854 0.000) 1.452 3.348 ( -2.622 0.517 0.000) 2.673 3.368 ( -2.060 -3.011 0.000) 3.649 3.856 ( -2.030 -3.139 0.000) 3.739 3.942 ( 1.675 -7.047 0.000) 7.243 4.110 ( -7.517 -2.447 0.000) 7.905 4.317 ( -2.148 -0.231 0.000) 2.161 4.452 ( -13.779 4.008 0.000) 14.350 4.468 ( -0.677 -2.487 0.000) 2.578 4.600 ( 0.029 -0.525 0.000) 0.525 4.857 ( -5.497 -5.258 0.000) 7.607 5.877 ( 2.072 -0.450 0.000) 2.120 5.901 ( 3.248 1.537 0.000) 3.593 6.030 ( 1.580 -0.728 0.000) 1.740 6.147 ( 10.443 -13.955 0.000) 17.430 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 6.490 8.613 0.000) 10.785 0.761 ( -0.138 11.980 0.000) 11.981 0.894 ( -1.482 9.505 0.000) 9.620 1.082 ( -4.436 8.380 0.000) 9.482 1.223 ( 5.043 4.980 0.000) 7.087 1.294 ( 1.205 8.732 0.000) 8.814 1.309 ( 1.885 15.262 0.000) 15.378 1.406 ( -4.032 5.663 0.000) 6.951 1.502 ( 7.350 11.340 0.000) 13.514 1.625 ( -0.556 0.469 0.000) 0.727 1.645 ( -1.133 -1.765 0.000) 2.098 1.672 ( -0.228 -0.658 0.000) 0.696 1.762 ( 1.039 4.501 0.000) 4.619 1.862 ( -2.715 0.655 0.000) 2.793 2.232 ( -1.729 4.289 0.000) 4.624 2.300 ( -5.734 3.485 0.000) 6.710 2.427 ( 0.989 3.883 0.000) 4.007 2.492 ( -1.551 -0.538 0.000) 1.642 2.925 ( 1.208 -6.386 0.000) 6.499 2.993 ( -2.420 -3.703 0.000) 4.424 3.128 ( 1.461 -0.298 0.000) 1.491 3.149 ( 3.056 -7.656 0.000) 8.243 3.284 ( -3.356 0.305 0.000) 3.370 3.301 ( -4.538 -3.862 0.000) 5.959 3.823 ( -0.709 0.594 0.000) 0.925 3.935 ( -7.539 6.804 0.000) 10.156 3.989 ( 2.975 -7.052 0.000) 7.654 4.160 ( -6.565 -3.403 0.000) 7.395 4.411 ( 1.644 -3.511 0.000) 3.877 4.455 ( -0.595 -2.740 0.000) 2.804 4.607 ( 0.972 -0.777 0.000) 1.244 4.747 ( -5.468 -3.842 0.000) 6.683 5.927 ( 2.481 -1.283 0.000) 2.793 5.959 ( 1.695 -0.313 0.000) 1.723 6.090 ( 4.578 -3.518 0.000) 5.773 6.250 ( 0.193 -12.114 0.000) 12.115 ======================= Grid point 17 (12/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -0.270 9.169 0.000) 9.173 0.766 ( 0.270 9.169 0.000) 9.173 0.961 ( -6.934 8.861 0.000) 11.252 0.961 ( 6.934 8.861 0.000) 11.252 1.305 ( -0.959 9.151 0.000) 9.201 1.305 ( 0.959 9.151 0.000) 9.201 1.328 ( -2.956 7.055 0.000) 7.649 1.328 ( 2.956 7.055 0.000) 7.649 1.612 ( -1.960 -0.034 0.000) 1.961 1.612 ( 1.960 -0.034 0.000) 1.961 1.646 ( -2.936 7.638 0.000) 8.182 1.646 ( 2.936 7.638 0.000) 8.182 1.803 ( -2.895 0.962 0.000) 3.050 1.803 ( 2.895 0.962 0.000) 3.050 2.222 ( -1.468 5.714 0.000) 5.899 2.222 ( 1.468 5.714 0.000) 5.899 2.457 ( -1.819 0.872 0.000) 2.018 2.457 ( 1.819 0.872 0.000) 2.018 2.950 ( -1.633 -3.148 0.000) 3.546 2.950 ( 1.633 -3.148 0.000) 3.546 3.195 ( -3.523 -4.851 0.000) 5.995 3.195 ( 3.523 -4.851 0.000) 5.995 3.220 ( -1.975 -1.806 0.000) 2.676 3.220 ( 1.975 -1.806 0.000) 2.676 3.839 ( -2.429 4.066 0.000) 4.736 3.839 ( 2.429 4.066 0.000) 4.736 4.060 ( -4.010 -6.588 0.000) 7.712 4.060 ( 4.010 -6.588 0.000) 7.712 4.440 ( -1.064 -3.380 0.000) 3.544 4.440 ( 1.064 -3.380 0.000) 3.544 4.651 ( -3.617 -1.777 0.000) 4.030 4.651 ( 3.617 -1.777 0.000) 4.030 5.964 ( -0.989 -1.324 0.000) 1.652 5.964 ( 0.989 -1.324 0.000) 1.652 6.193 ( -4.841 -7.552 0.000) 8.971 6.193 ( 4.841 -7.552 0.000) 8.971 ======================= Grid point 21 (13/84) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 11.715 0.000) 11.715 0.989 ( 0.000 8.476 0.000) 8.476 1.145 ( 0.000 2.902 0.000) 2.902 1.163 ( 0.000 3.975 0.000) 3.975 1.310 ( 0.000 2.739 0.000) 2.739 1.350 ( 0.000 7.960 0.000) 7.960 1.389 ( 0.000 -8.572 0.000) 8.572 1.428 ( 0.000 18.589 0.000) 18.589 1.604 ( 0.000 4.206 0.000) 4.206 1.607 ( 0.000 -6.020 0.000) 6.020 1.629 ( 0.000 -1.615 0.000) 1.615 1.770 ( 0.000 1.477 0.000) 1.477 1.834 ( 0.000 10.644 0.000) 10.644 1.914 ( 0.000 0.850 0.000) 0.850 2.335 ( 0.000 2.059 0.000) 2.059 2.350 ( 0.000 -7.550 0.000) 7.550 2.509 ( 0.000 1.246 0.000) 1.246 2.660 ( 0.000 13.313 0.000) 13.313 2.690 ( 0.000 -7.076 0.000) 7.076 2.856 ( 0.000 -13.306 0.000) 13.306 2.874 ( 0.000 -9.723 0.000) 9.723 3.107 ( 0.000 -1.146 0.000) 1.146 3.342 ( 0.000 -2.388 0.000) 2.388 3.347 ( 0.000 -3.234 0.000) 3.234 3.787 ( 0.000 -4.157 0.000) 4.157 3.790 ( 0.000 -6.375 0.000) 6.375 4.050 ( 0.000 -5.671 0.000) 5.671 4.283 ( 0.000 -1.174 0.000) 1.174 4.426 ( 0.000 -2.450 0.000) 2.450 4.578 ( 0.000 -1.819 0.000) 1.819 4.625 ( 0.000 -6.092 0.000) 6.092 4.833 ( 0.000 -7.660 0.000) 7.660 5.819 ( 0.000 -5.335 0.000) 5.335 5.851 ( 0.000 -0.775 0.000) 0.775 5.914 ( 0.000 2.427 0.000) 2.427 6.019 ( 0.000 0.237 0.000) 0.237 ======================= Grid point 22 (14/84) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.581 12.396 0.000) 12.410 0.980 ( -0.833 8.489 0.000) 8.530 1.097 ( -2.990 5.144 0.000) 5.950 1.201 ( 2.990 1.977 0.000) 3.584 1.302 ( -1.058 7.205 0.000) 7.282 1.342 ( -0.072 -3.512 0.000) 3.513 1.429 ( 2.748 -0.210 0.000) 2.756 1.495 ( 3.816 12.349 0.000) 12.925 1.589 ( -1.502 -5.839 0.000) 6.029 1.604 ( 0.376 4.184 0.000) 4.201 1.631 ( 1.078 1.416 0.000) 1.780 1.724 ( -2.286 4.280 0.000) 4.852 1.874 ( 2.093 7.687 0.000) 7.967 1.915 ( -0.031 1.559 0.000) 1.560 2.320 ( -1.220 2.193 0.000) 2.510 2.339 ( -0.971 -6.233 0.000) 6.308 2.500 ( -1.142 -0.264 0.000) 1.172 2.576 ( -4.883 4.486 0.000) 6.631 2.765 ( 3.983 0.520 0.000) 4.016 2.863 ( 0.701 -10.552 0.000) 10.575 2.908 ( 3.134 -9.502 0.000) 10.006 3.095 ( -0.964 -1.722 0.000) 1.974 3.324 ( -2.181 -2.738 0.000) 3.501 3.332 ( -1.123 -1.745 0.000) 2.075 3.788 ( 0.450 -3.348 0.000) 3.378 3.810 ( 1.724 -6.252 0.000) 6.486 4.017 ( -2.940 -4.907 0.000) 5.720 4.294 ( 0.139 -1.439 0.000) 1.446 4.422 ( -0.373 -2.133 0.000) 2.165 4.503 ( -12.423 -0.318 0.000) 12.427 4.576 ( -0.205 -1.941 0.000) 1.951 4.724 ( -5.535 -8.072 0.000) 9.787 5.863 ( 1.307 -1.015 0.000) 1.655 5.930 ( 1.380 1.400 0.000) 1.965 5.931 ( 7.661 -8.427 0.000) 11.389 6.016 ( -0.196 -0.663 0.000) 0.691 ======================= Grid point 23 (15/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 2.657 10.800 0.000) 11.123 0.960 ( -1.062 8.663 0.000) 8.728 1.062 ( 0.400 6.944 0.000) 6.956 1.252 ( -4.491 7.829 0.000) 9.025 1.272 ( 3.775 0.053 0.000) 3.775 1.343 ( 0.163 -5.147 0.000) 5.149 1.465 ( 0.398 3.966 0.000) 3.985 1.502 ( -1.817 4.685 0.000) 5.025 1.567 ( -0.228 -4.601 0.000) 4.607 1.598 ( -0.843 -1.081 0.000) 1.371 1.722 ( 5.837 9.596 0.000) 11.231 1.723 ( 2.424 4.492 0.000) 5.104 1.897 ( 0.144 6.795 0.000) 6.796 1.904 ( -1.184 3.104 0.000) 3.322 2.300 ( -0.474 3.004 0.000) 3.041 2.317 ( -1.043 -2.838 0.000) 3.024 2.463 ( -2.172 -3.210 0.000) 3.875 2.485 ( -3.878 1.938 0.000) 4.335 2.833 ( 2.648 -0.621 0.000) 2.720 2.877 ( 0.392 -5.652 0.000) 5.666 2.992 ( 4.817 -8.234 0.000) 9.539 3.081 ( -0.253 -3.189 0.000) 3.199 3.269 ( -2.851 -0.962 0.000) 3.009 3.291 ( -2.881 -0.285 0.000) 2.895 3.811 ( 1.952 -1.595 0.000) 2.520 3.861 ( 3.343 -5.841 0.000) 6.730 3.947 ( -3.819 -3.492 0.000) 5.175 4.152 ( -12.508 1.126 0.000) 12.558 4.371 ( 0.473 -1.028 0.000) 1.132 4.412 ( -0.654 -1.684 0.000) 1.807 4.575 ( 0.281 -2.467 0.000) 2.483 4.644 ( -3.132 -6.459 0.000) 7.179 5.897 ( 1.922 -1.816 0.000) 2.645 5.952 ( 0.199 -0.377 0.000) 0.427 6.022 ( 1.168 -3.354 0.000) 3.552 6.043 ( 2.847 -8.971 0.000) 9.412 ======================= Grid point 24 (16/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -1.063 8.806 0.000) 8.870 0.940 ( 1.063 8.806 0.000) 8.870 1.134 ( -6.049 7.714 0.000) 9.803 1.134 ( 6.049 7.714 0.000) 9.803 1.334 ( -1.765 -3.001 0.000) 3.481 1.334 ( 1.765 -3.001 0.000) 3.481 1.468 ( -0.888 5.161 0.000) 5.237 1.468 ( 0.888 5.161 0.000) 5.237 1.578 ( -0.981 -2.762 0.000) 2.931 1.578 ( 0.981 -2.762 0.000) 2.931 1.781 ( -1.261 6.149 0.000) 6.277 1.781 ( 1.261 6.149 0.000) 6.277 1.886 ( -0.439 5.520 0.000) 5.537 1.886 ( 0.439 5.520 0.000) 5.537 2.302 ( -0.461 1.988 0.000) 2.041 2.302 ( 0.461 1.988 0.000) 2.041 2.438 ( -0.375 -2.489 0.000) 2.517 2.438 ( 0.375 -2.489 0.000) 2.517 2.870 ( -1.083 -2.461 0.000) 2.689 2.870 ( 1.083 -2.461 0.000) 2.689 3.070 ( -1.946 -6.415 0.000) 6.703 3.070 ( 1.946 -6.415 0.000) 6.703 3.240 ( -0.927 1.089 0.000) 1.430 3.240 ( 0.927 1.089 0.000) 1.430 3.869 ( -3.673 -1.549 0.000) 3.986 3.869 ( 3.673 -1.549 0.000) 3.986 3.956 ( -6.690 -2.976 0.000) 7.322 3.956 ( 6.690 -2.976 0.000) 7.322 4.394 ( -1.156 -1.508 0.000) 1.900 4.394 ( 1.156 -1.508 0.000) 1.900 4.594 ( -1.744 -3.942 0.000) 4.311 4.594 ( 1.744 -3.942 0.000) 4.311 5.935 ( -1.617 -1.712 0.000) 2.355 5.935 ( 1.617 -1.712 0.000) 2.355 6.054 ( -1.205 -6.543 0.000) 6.653 6.054 ( 1.205 -6.543 0.000) 6.653 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.000 2.695 0.000) 2.695 1.102 ( 0.000 2.998 0.000) 2.998 1.176 ( 0.000 -9.217 0.000) 9.217 1.198 ( 0.000 -0.622 0.000) 0.622 1.201 ( 0.000 5.217 0.000) 5.217 1.399 ( 0.000 3.151 0.000) 3.151 1.442 ( 0.000 0.510 0.000) 0.510 1.546 ( 0.000 0.835 0.000) 0.835 1.564 ( 0.000 -2.043 0.000) 2.043 1.628 ( 0.000 -0.199 0.000) 0.199 1.745 ( 0.000 10.188 0.000) 10.188 1.771 ( 0.000 -1.632 0.000) 1.632 1.950 ( 0.000 2.501 0.000) 2.501 1.972 ( 0.000 3.958 0.000) 3.958 2.171 ( 0.000 -9.613 0.000) 9.613 2.353 ( 0.000 -1.145 0.000) 1.145 2.576 ( 0.000 4.442 0.000) 4.442 2.605 ( 0.000 -11.098 0.000) 11.098 2.627 ( 0.000 0.205 0.000) 0.205 2.718 ( 0.000 -4.806 0.000) 4.806 2.811 ( 0.000 0.773 0.000) 0.773 3.180 ( 0.000 9.130 0.000) 9.130 3.252 ( 0.000 -6.318 0.000) 6.318 3.300 ( 0.000 -1.477 0.000) 1.477 3.687 ( 0.000 -4.100 0.000) 4.100 3.726 ( 0.000 -2.518 0.000) 2.518 3.988 ( 0.000 -0.518 0.000) 0.518 4.256 ( 0.000 -1.535 0.000) 1.535 4.390 ( 0.000 -1.110 0.000) 1.110 4.480 ( 0.000 -8.181 0.000) 8.181 4.532 ( 0.000 -2.896 0.000) 2.896 4.665 ( 0.000 -9.677 0.000) 9.677 5.753 ( 0.000 -1.748 0.000) 1.748 5.828 ( 0.000 -1.621 0.000) 1.621 5.954 ( 0.000 1.719 0.000) 1.719 6.021 ( 0.000 -0.080 0.000) 0.080 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 1.199 2.468 0.000) 2.744 1.097 ( -0.435 3.137 0.000) 3.167 1.176 ( -1.296 5.961 0.000) 6.100 1.177 ( 0.166 -8.949 0.000) 8.951 1.211 ( 0.827 -0.795 0.000) 1.147 1.411 ( 0.315 3.588 0.000) 3.601 1.456 ( 0.986 -1.309 0.000) 1.639 1.537 ( -0.128 1.955 0.000) 1.959 1.557 ( -0.685 -1.252 0.000) 1.428 1.610 ( -1.285 0.058 0.000) 1.286 1.761 ( -0.442 -0.400 0.000) 0.596 1.797 ( 4.060 7.964 0.000) 8.939 1.954 ( 0.291 2.256 0.000) 2.275 1.982 ( 0.678 3.297 0.000) 3.366 2.175 ( 0.449 -9.341 0.000) 9.352 2.343 ( -0.995 -1.453 0.000) 1.761 2.475 ( -4.852 -2.200 0.000) 5.328 2.600 ( -2.514 1.523 0.000) 2.939 2.699 ( 4.007 -6.405 0.000) 7.555 2.778 ( 5.857 -1.381 0.000) 6.017 2.814 ( 0.107 -0.924 0.000) 0.931 3.153 ( -2.197 8.182 0.000) 8.471 3.245 ( -0.621 -5.320 0.000) 5.356 3.300 ( -0.307 -0.935 0.000) 0.984 3.708 ( 1.966 -4.069 0.000) 4.520 3.736 ( 1.135 -2.354 0.000) 2.614 3.958 ( -2.751 -0.834 0.000) 2.874 4.268 ( 0.463 -1.175 0.000) 1.263 4.391 ( 0.063 -0.939 0.000) 0.941 4.439 ( -5.993 -5.703 0.000) 8.273 4.527 ( -0.398 -2.929 0.000) 2.955 4.563 ( -5.957 -8.462 0.000) 10.348 5.813 ( 4.065 -3.788 0.000) 5.556 5.839 ( 1.655 -1.781 0.000) 2.431 5.952 ( -0.181 0.913 0.000) 0.931 6.004 ( -1.643 -0.651 0.000) 1.767 ======================= Grid point 30 (19/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.867 1.707 0.000) 1.915 1.087 ( -0.545 3.338 0.000) 3.382 1.177 ( 1.549 7.810 0.000) 7.962 1.187 ( 0.881 -7.968 0.000) 8.017 1.230 ( 0.893 -3.735 0.000) 3.840 1.364 ( -4.504 2.246 0.000) 5.034 1.492 ( 2.540 -0.266 0.000) 2.554 1.540 ( -0.733 0.472 0.000) 0.871 1.546 ( 0.198 2.553 0.000) 2.561 1.583 ( -1.457 0.145 0.000) 1.464 1.783 ( 2.995 0.907 0.000) 3.130 1.871 ( 2.509 4.259 0.000) 4.943 1.955 ( -0.250 2.132 0.000) 2.147 1.987 ( -0.354 2.704 0.000) 2.727 2.191 ( 1.320 -8.110 0.000) 8.217 2.304 ( -3.143 -5.102 0.000) 5.993 2.419 ( 0.006 2.151 0.000) 2.151 2.536 ( -3.650 3.499 0.000) 5.056 2.765 ( 2.642 -7.076 0.000) 7.554 2.811 ( -0.378 -3.893 0.000) 3.912 2.914 ( 6.930 1.511 0.000) 7.093 3.106 ( -2.494 6.366 0.000) 6.837 3.233 ( -0.365 -2.844 0.000) 2.868 3.278 ( -1.876 -0.646 0.000) 1.984 3.754 ( 2.442 -3.523 0.000) 4.286 3.790 ( 4.682 -2.012 0.000) 5.096 3.889 ( -3.786 -1.621 0.000) 4.119 4.153 ( -12.169 -1.200 0.000) 12.228 4.348 ( 0.529 -1.670 0.000) 1.752 4.389 ( -0.402 -0.721 0.000) 0.826 4.513 ( -0.658 -6.659 0.000) 6.692 4.517 ( -0.526 -3.284 0.000) 3.326 5.854 ( 1.734 -2.549 0.000) 3.083 5.910 ( 3.207 -4.833 0.000) 5.800 5.943 ( -1.314 -0.615 0.000) 1.451 5.966 ( -1.443 -2.402 0.000) 2.802 ======================= Grid point 31 (20/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.761 2.661 0.000) 2.768 1.074 ( 0.761 2.661 0.000) 2.768 1.203 ( -0.143 -3.134 0.000) 3.138 1.203 ( 0.143 -3.134 0.000) 3.138 1.269 ( -3.971 1.663 0.000) 4.305 1.269 ( 3.971 1.663 0.000) 4.305 1.536 ( -0.170 0.570 0.000) 0.595 1.536 ( 0.170 0.570 0.000) 0.595 1.547 ( -1.693 1.703 0.000) 2.401 1.547 ( 1.693 1.703 0.000) 2.401 1.859 ( -3.435 1.122 0.000) 3.613 1.859 ( 3.435 1.122 0.000) 3.613 1.967 ( -1.385 2.916 0.000) 3.228 1.967 ( 1.385 2.916 0.000) 3.228 2.236 ( -3.068 -6.718 0.000) 7.385 2.236 ( 3.068 -6.718 0.000) 7.385 2.461 ( -3.428 4.136 0.000) 5.372 2.461 ( 3.428 4.136 0.000) 5.372 2.800 ( -0.862 -6.009 0.000) 6.071 2.800 ( 0.862 -6.009 0.000) 6.071 3.037 ( -4.814 3.546 0.000) 5.979 3.037 ( 4.814 3.546 0.000) 5.979 3.240 ( -1.309 -0.792 0.000) 1.530 3.240 ( 1.309 -0.792 0.000) 1.530 3.814 ( -3.484 -2.597 0.000) 4.346 3.814 ( 3.484 -2.597 0.000) 4.346 3.927 ( -9.140 -1.289 0.000) 9.231 3.927 ( 9.140 -1.289 0.000) 9.231 4.373 ( -1.215 -0.860 0.000) 1.488 4.373 ( 1.215 -0.860 0.000) 1.488 4.510 ( -0.168 -4.501 0.000) 4.504 4.510 ( 0.168 -4.501 0.000) 4.504 5.898 ( -2.477 -2.052 0.000) 3.217 5.898 ( 2.477 -2.052 0.000) 3.217 5.950 ( -0.937 -4.165 0.000) 4.269 5.950 ( 0.937 -4.165 0.000) 4.269 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 -1.464 0.000) 1.464 1.041 ( 0.000 -4.124 0.000) 4.124 1.093 ( 0.000 -3.370 0.000) 3.370 1.132 ( 0.000 -5.670 0.000) 5.670 1.351 ( 0.000 8.789 0.000) 8.789 1.455 ( 0.000 2.599 0.000) 2.599 1.458 ( 0.000 2.264 0.000) 2.264 1.532 ( 0.000 -1.042 0.000) 1.042 1.573 ( 0.000 1.001 0.000) 1.001 1.626 ( 0.000 0.353 0.000) 0.353 1.707 ( 0.000 -4.757 0.000) 4.757 1.793 ( 0.000 -5.249 0.000) 5.249 2.001 ( 0.000 2.639 0.000) 2.639 2.025 ( 0.000 2.614 0.000) 2.614 2.058 ( 0.000 -1.336 0.000) 1.336 2.246 ( 0.000 -8.564 0.000) 8.564 2.502 ( 0.000 -0.369 0.000) 0.369 2.569 ( 0.000 -2.942 0.000) 2.942 2.666 ( 0.000 2.864 0.000) 2.864 2.771 ( 0.000 -3.049 0.000) 3.049 2.783 ( 0.000 8.474 0.000) 8.474 3.115 ( 0.000 -7.727 0.000) 7.727 3.303 ( 0.000 1.970 0.000) 1.970 3.340 ( 0.000 4.954 0.000) 4.954 3.637 ( 0.000 -1.081 0.000) 1.081 3.680 ( 0.000 -2.306 0.000) 2.306 4.046 ( 0.000 6.813 0.000) 6.813 4.234 ( 0.000 -0.436 0.000) 0.436 4.337 ( 0.000 -6.181 0.000) 6.181 4.387 ( 0.000 0.748 0.000) 0.748 4.461 ( 0.000 -11.412 0.000) 11.412 4.472 ( 0.000 -3.137 0.000) 3.137 5.741 ( 0.000 0.277 0.000) 0.277 5.792 ( 0.000 -1.936 0.000) 1.936 5.982 ( 0.000 1.170 0.000) 1.170 6.015 ( 0.000 -0.542 0.000) 0.542 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.17 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.326 -1.788 0.000) 1.818 1.036 ( -0.402 -4.417 0.000) 4.435 1.090 ( -0.236 -3.752 0.000) 3.760 1.132 ( -0.240 -5.830 0.000) 5.835 1.357 ( 0.829 9.927 0.000) 9.961 1.446 ( -0.744 2.397 0.000) 2.509 1.480 ( 1.609 2.206 0.000) 2.731 1.543 ( 0.892 -0.180 0.000) 0.910 1.576 ( 0.443 1.410 0.000) 1.478 1.610 ( -1.359 0.258 0.000) 1.383 1.712 ( 0.731 -4.292 0.000) 4.354 1.810 ( 1.298 -6.739 0.000) 6.863 2.000 ( -0.158 2.434 0.000) 2.439 2.030 ( 0.317 2.569 0.000) 2.588 2.063 ( 0.552 -1.612 0.000) 1.704 2.229 ( -1.591 -7.745 0.000) 7.907 2.484 ( -0.788 2.260 0.000) 2.394 2.595 ( 2.142 -4.122 0.000) 4.645 2.650 ( -1.550 3.030 0.000) 3.403 2.759 ( -1.216 -3.296 0.000) 3.513 2.850 ( 5.843 6.675 0.000) 8.871 3.128 ( 1.275 -6.659 0.000) 6.780 3.287 ( -1.586 3.513 0.000) 3.854 3.326 ( -1.520 3.425 0.000) 3.747 3.657 ( 1.920 -1.190 0.000) 2.259 3.693 ( 1.454 -2.128 0.000) 2.577 4.000 ( -4.120 5.417 0.000) 6.806 4.254 ( 0.701 -0.067 0.000) 0.704 4.313 ( -3.989 -6.907 0.000) 7.976 4.388 ( 0.092 0.651 0.000) 0.658 4.399 ( -2.750 -8.092 0.000) 8.546 4.468 ( -0.395 -3.054 0.000) 3.080 5.770 ( 2.304 -0.876 0.000) 2.465 5.802 ( 1.145 -1.885 0.000) 2.205 5.967 ( -1.430 0.605 0.000) 1.552 5.991 ( -2.293 -0.679 0.000) 2.391 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.284 -2.771 0.000) 2.786 1.029 ( -0.265 -4.952 0.000) 4.959 1.086 ( -0.117 -5.117 0.000) 5.118 1.116 ( -1.295 -6.534 0.000) 6.661 1.385 ( 1.550 11.525 0.000) 11.629 1.423 ( -1.218 5.228 0.000) 5.368 1.516 ( 1.944 1.396 0.000) 2.394 1.555 ( 0.131 1.224 0.000) 1.231 1.586 ( 0.151 1.632 0.000) 1.639 1.587 ( -0.705 -0.128 0.000) 0.716 1.746 ( 2.696 -4.541 0.000) 5.281 1.829 ( 0.168 -8.320 0.000) 8.322 1.998 ( 0.204 2.371 0.000) 2.380 2.030 ( -0.451 2.412 0.000) 2.454 2.084 ( 1.642 -2.569 0.000) 3.049 2.185 ( -2.707 -5.780 0.000) 6.382 2.492 ( 1.674 4.110 0.000) 4.438 2.606 ( -2.761 3.446 0.000) 4.416 2.645 ( 2.517 -4.970 0.000) 5.571 2.727 ( -1.806 -3.856 0.000) 4.258 2.988 ( 7.361 4.913 0.000) 8.850 3.166 ( 2.439 -3.942 0.000) 4.636 3.236 ( -3.757 5.208 0.000) 6.422 3.280 ( -2.772 0.900 0.000) 2.914 3.710 ( 3.284 -0.925 0.000) 3.412 3.752 ( 4.753 -2.021 0.000) 5.165 3.899 ( -5.484 2.831 0.000) 6.171 4.100 ( -11.418 -4.450 0.000) 12.255 4.319 ( 2.375 -0.753 0.000) 2.491 4.385 ( -0.566 0.374 0.000) 0.679 4.400 ( 1.310 -4.846 0.000) 5.020 4.455 ( -0.964 -3.043 0.000) 3.192 5.813 ( 2.080 -1.362 0.000) 2.486 5.843 ( 2.456 -2.563 0.000) 3.550 5.930 ( -2.498 -0.662 0.000) 2.585 5.932 ( -2.921 -1.125 0.000) 3.130 ======================= Grid point 38 (24/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.355 -4.288 0.000) 4.302 1.023 ( 0.355 -4.288 0.000) 4.302 1.092 ( -0.817 -6.632 0.000) 6.682 1.092 ( 0.817 -6.632 0.000) 6.682 1.406 ( -0.619 9.709 0.000) 9.729 1.406 ( 0.619 9.709 0.000) 9.729 1.550 ( -1.038 1.047 0.000) 1.474 1.550 ( 1.038 1.047 0.000) 1.474 1.580 ( -0.266 1.141 0.000) 1.172 1.580 ( 0.266 1.141 0.000) 1.172 1.805 ( -2.493 -6.727 0.000) 7.174 1.805 ( 2.493 -6.727 0.000) 7.174 2.013 ( -1.061 2.293 0.000) 2.526 2.013 ( 1.061 2.293 0.000) 2.526 2.129 ( -2.656 -4.015 0.000) 4.814 2.129 ( 2.656 -4.015 0.000) 4.814 2.544 ( -3.145 4.072 0.000) 5.145 2.544 ( 3.145 4.072 0.000) 5.145 2.690 ( -1.934 -4.664 0.000) 5.049 2.690 ( 1.934 -4.664 0.000) 5.049 3.131 ( -6.472 4.712 0.000) 8.006 3.131 ( 6.472 4.712 0.000) 8.006 3.222 ( -2.968 -1.014 0.000) 3.137 3.222 ( 2.968 -1.014 0.000) 3.137 3.792 ( -4.862 0.483 0.000) 4.886 3.792 ( 4.862 0.483 0.000) 4.886 3.889 ( -8.880 -2.729 0.000) 9.290 3.889 ( 8.880 -2.729 0.000) 9.290 4.362 ( -1.728 -0.059 0.000) 1.729 4.362 ( 1.728 -0.059 0.000) 1.729 4.430 ( -1.458 -3.578 0.000) 3.864 4.430 ( 1.458 -3.578 0.000) 3.864 5.864 ( -3.045 -1.159 0.000) 3.258 5.864 ( 3.045 -1.159 0.000) 3.258 5.889 ( -2.130 -2.302 0.000) 3.136 5.889 ( 2.130 -2.302 0.000) 3.136 ======================= Grid point 42 (25/84) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.000 -2.246 0.000) 2.246 1.026 ( 0.000 2.246 0.000) 2.246 1.026 ( 0.000 -3.943 0.000) 3.943 1.026 ( 0.000 3.943 0.000) 3.943 1.489 ( 0.000 -0.309 0.000) 0.309 1.489 ( 0.000 0.309 0.000) 0.309 1.493 ( 0.000 -4.505 0.000) 4.505 1.493 ( 0.000 4.505 0.000) 4.505 1.612 ( 0.000 -4.007 0.000) 4.007 1.612 ( 0.000 4.007 0.000) 4.007 1.667 ( 0.000 -4.958 0.000) 4.958 1.667 ( 0.000 4.958 0.000) 4.958 2.043 ( 0.000 -1.388 0.000) 1.388 2.043 ( 0.000 1.388 0.000) 1.388 2.102 ( 0.000 -5.697 0.000) 5.697 2.102 ( 0.000 5.697 0.000) 5.697 2.523 ( 0.000 -1.872 0.000) 1.872 2.523 ( 0.000 1.872 0.000) 1.872 2.718 ( 0.000 -2.529 0.000) 2.529 2.718 ( 0.000 2.529 0.000) 2.529 2.955 ( 0.000 -8.794 0.000) 8.794 2.955 ( 0.000 8.794 0.000) 8.794 3.356 ( 0.000 -2.309 0.000) 2.309 3.356 ( 0.000 2.309 0.000) 2.309 3.642 ( 0.000 -1.362 0.000) 1.362 3.642 ( 0.000 1.362 0.000) 1.362 4.231 ( 0.000 -9.839 0.000) 9.839 4.231 ( 0.000 9.839 0.000) 9.839 4.255 ( 0.000 -0.785 0.000) 0.785 4.255 ( 0.000 0.785 0.000) 0.785 4.417 ( 0.000 -2.347 0.000) 2.347 4.417 ( 0.000 2.347 0.000) 2.347 5.759 ( 0.000 -1.435 0.000) 1.435 5.759 ( 0.000 1.435 0.000) 1.435 6.001 ( 0.000 -0.866 0.000) 0.866 6.001 ( 0.000 0.866 0.000) 0.866 ======================= Grid point 44 (26/84) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.801 -2.288 0.000) 2.424 1.017 ( -0.801 2.288 0.000) 2.424 1.027 ( -0.170 -3.798 0.000) 3.802 1.027 ( -0.170 3.798 0.000) 3.802 1.494 ( 0.549 -1.337 0.000) 1.446 1.494 ( 0.549 1.337 0.000) 1.446 1.514 ( 2.145 -4.563 0.000) 5.042 1.514 ( 2.145 4.563 0.000) 5.042 1.621 ( 0.848 -4.108 0.000) 4.195 1.621 ( 0.848 4.108 0.000) 4.195 1.656 ( -1.097 -6.124 0.000) 6.222 1.656 ( -1.097 6.124 0.000) 6.222 2.041 ( -0.095 -1.605 0.000) 1.608 2.041 ( -0.095 1.605 0.000) 1.608 2.102 ( -0.103 -5.145 0.000) 5.146 2.102 ( -0.103 5.145 0.000) 5.146 2.533 ( 1.049 -2.694 0.000) 2.891 2.533 ( 1.049 2.694 0.000) 2.891 2.703 ( -1.393 -2.574 0.000) 2.927 2.703 ( -1.393 2.574 0.000) 2.927 2.991 ( 3.406 -7.446 0.000) 8.188 2.991 ( 3.406 7.446 0.000) 8.188 3.341 ( -1.541 -1.872 0.000) 2.425 3.341 ( -1.541 1.872 0.000) 2.425 3.659 ( 1.730 -1.173 0.000) 2.090 3.659 ( 1.730 1.173 0.000) 2.090 4.150 ( -6.517 -9.111 0.000) 11.202 4.150 ( -6.517 9.111 0.000) 11.202 4.286 ( 1.993 -3.240 0.000) 3.804 4.286 ( 1.993 3.240 0.000) 3.804 4.416 ( -0.180 -2.178 0.000) 2.186 4.416 ( -0.180 2.178 0.000) 2.186 5.773 ( 1.322 -0.999 0.000) 1.657 5.773 ( 1.322 0.999 0.000) 1.657 5.978 ( -2.183 -0.630 0.000) 2.272 5.978 ( -2.183 0.630 0.000) 2.272 ======================= Grid point 46 (27/84) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -0.726 -2.213 0.000) 2.329 0.999 ( -0.726 2.213 0.000) 2.329 1.014 ( -1.053 -2.984 0.000) 3.165 1.014 ( -1.053 2.984 0.000) 3.165 1.515 ( 1.598 -2.418 0.000) 2.898 1.515 ( 1.598 2.418 0.000) 2.898 1.567 ( 2.069 -2.314 0.000) 3.104 1.567 ( 2.069 2.314 0.000) 3.104 1.628 ( -1.093 -10.191 0.000) 10.250 1.628 ( -1.093 10.191 0.000) 10.250 1.640 ( 0.707 -4.963 0.000) 5.013 1.640 ( 0.707 4.963 0.000) 5.013 2.044 ( 0.518 -2.225 0.000) 2.285 2.044 ( 0.518 2.225 0.000) 2.285 2.091 ( -1.041 -3.969 0.000) 4.103 2.091 ( -1.041 3.969 0.000) 4.103 2.566 ( 2.196 -3.621 0.000) 4.235 2.566 ( 2.196 3.621 0.000) 4.235 2.665 ( -2.281 -2.832 0.000) 3.636 2.665 ( -2.281 2.832 0.000) 3.636 3.082 ( 5.415 -4.665 0.000) 7.148 3.082 ( 5.415 4.665 0.000) 7.148 3.290 ( -3.644 -0.779 0.000) 3.727 3.290 ( -3.644 0.779 0.000) 3.727 3.716 ( 4.154 -1.371 0.000) 4.374 3.716 ( 4.154 1.371 0.000) 4.374 3.991 ( -8.603 -6.067 0.000) 10.527 3.991 ( -8.603 6.067 0.000) 10.527 4.332 ( 2.424 -2.147 0.000) 3.238 4.332 ( 2.424 2.147 0.000) 3.238 4.406 ( -0.910 -1.856 0.000) 2.067 4.406 ( -0.910 1.856 0.000) 2.067 5.808 ( 2.164 -0.883 0.000) 2.337 5.808 ( 2.164 0.883 0.000) 2.337 5.922 ( -3.171 -0.053 0.000) 3.172 5.922 ( -3.171 0.053 0.000) 3.172 ======================= Grid point 48 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.453 -2.137 0.000) 2.185 0.996 ( 0.453 -2.137 0.000) 2.185 0.996 ( -0.453 2.137 0.000) 2.185 0.996 ( 0.453 2.137 0.000) 2.185 1.555 ( -2.134 -1.970 0.000) 2.904 1.555 ( 2.134 -1.970 0.000) 2.904 1.555 ( -2.134 1.970 0.000) 2.904 1.555 ( 2.134 1.970 0.000) 2.904 1.639 ( -0.944 -8.222 0.000) 8.276 1.639 ( 0.944 -8.222 0.000) 8.276 1.639 ( -0.944 8.222 0.000) 8.276 1.639 ( 0.944 8.222 0.000) 8.276 2.064 ( -1.391 -2.988 0.000) 3.296 2.064 ( 1.391 -2.988 0.000) 3.296 2.064 ( -1.391 2.988 0.000) 3.296 2.064 ( 1.391 2.988 0.000) 3.296 2.615 ( -2.568 -3.452 0.000) 4.302 2.615 ( 2.568 -3.452 0.000) 4.302 2.615 ( -2.568 3.452 0.000) 4.302 2.615 ( 2.568 3.452 0.000) 4.302 3.196 ( -5.467 -2.051 0.000) 5.839 3.196 ( -5.467 2.051 0.000) 5.839 3.196 ( 5.467 -2.051 0.000) 5.839 3.196 ( 5.467 2.051 0.000) 5.839 3.829 ( -7.039 -3.012 0.000) 7.656 3.829 ( -7.039 3.012 0.000) 7.656 3.829 ( 7.039 -3.012 0.000) 7.656 3.829 ( 7.039 3.012 0.000) 7.656 4.377 ( -1.939 -1.762 0.000) 2.620 4.377 ( 1.939 -1.762 0.000) 2.620 4.377 ( -1.939 1.762 0.000) 2.620 4.377 ( 1.939 1.762 0.000) 2.620 5.859 ( -2.886 -0.701 0.000) 2.970 5.859 ( -2.886 0.701 0.000) 2.970 5.859 ( 2.886 -0.701 0.000) 2.970 5.859 ( 2.886 0.701 0.000) 2.970 ======================= Grid point 91 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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 10.474) 10.474 0.367 ( 0.000 0.000 15.851) 15.851 0.374 ( 0.000 0.000 16.008) 16.008 0.740 ( 0.000 0.000 -0.636) 0.636 0.940 ( 0.000 0.000 5.436) 5.436 0.961 ( 0.000 0.000 -2.564) 2.564 1.026 ( 0.000 0.000 0.408) 0.408 1.073 ( 0.000 0.000 -0.842) 0.842 1.517 ( 0.000 0.000 7.295) 7.295 1.582 ( 0.000 0.000 -4.777) 4.777 1.641 ( 0.000 0.000 -2.643) 2.643 1.710 ( 0.000 0.000 -1.585) 1.585 1.798 ( 0.000 0.000 3.547) 3.547 1.950 ( 0.000 0.000 -1.113) 1.113 1.982 ( 0.000 0.000 0.199) 0.199 2.161 ( 0.000 0.000 -6.592) 6.592 2.276 ( 0.000 0.000 3.719) 3.719 2.544 ( 0.000 0.000 3.298) 3.298 2.553 ( 0.000 0.000 -2.547) 2.547 3.028 ( 0.000 0.000 -8.875) 8.875 3.214 ( 0.000 0.000 1.106) 1.106 3.242 ( 0.000 0.000 1.866) 1.866 3.519 ( 0.000 0.000 2.924) 2.924 3.539 ( 0.000 0.000 1.676) 1.676 3.644 ( 0.000 0.000 -0.805) 0.805 3.888 ( 0.000 0.000 -7.046) 7.046 4.322 ( 0.000 0.000 1.909) 1.909 4.503 ( 0.000 0.000 -2.221) 2.221 4.548 ( 0.000 0.000 0.570) 0.570 4.588 ( 0.000 0.000 -0.351) 0.351 4.637 ( 0.000 0.000 7.079) 7.079 5.000 ( 0.000 0.000 -2.882) 2.882 5.867 ( 0.000 0.000 1.386) 1.386 5.991 ( 0.000 0.000 -2.061) 2.061 6.222 ( 0.000 0.000 4.163) 4.163 6.475 ( 0.000 0.000 -2.164) 2.164 ======================= Grid point 92 (30/84) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 4.246 0.000 12.799) 13.485 0.453 ( 6.905 0.000 11.097) 13.070 0.496 ( 17.144 0.000 2.653) 17.348 0.765 ( 2.354 0.000 -0.877) 2.512 0.917 ( -1.870 0.000 4.775) 5.128 0.996 ( -2.858 0.000 0.515) 2.904 1.015 ( 5.427 0.000 -1.942) 5.764 1.052 ( -2.107 0.000 -0.869) 2.279 1.392 ( -12.061 0.000 6.567) 13.733 1.583 ( 6.233 0.000 7.162) 9.494 1.640 ( -0.511 0.000 -1.397) 1.488 1.674 ( -1.883 0.000 -0.438) 1.934 1.760 ( -2.068 0.000 3.053) 3.687 1.839 ( -3.520 0.000 -1.210) 3.722 2.053 ( -2.993 0.000 -6.988) 7.602 2.175 ( 0.325 0.000 -3.941) 3.954 2.258 ( -0.883 0.000 1.675) 1.894 2.532 ( -2.036 0.000 -2.676) 3.363 2.597 ( 5.111 0.000 2.169) 5.552 3.067 ( 1.235 0.000 -8.359) 8.450 3.233 ( -0.251 0.000 3.202) 3.212 3.258 ( 3.954 0.000 0.931) 4.062 3.433 ( -5.707 0.000 6.385) 8.564 3.550 ( 1.081 0.000 1.481) 1.833 3.641 ( -0.331 0.000 -0.650) 0.729 3.826 ( -6.232 0.000 -5.696) 8.443 4.245 ( -6.128 0.000 5.238) 8.061 4.414 ( -6.806 0.000 8.974) 11.263 4.517 ( -1.718 0.000 0.394) 1.762 4.552 ( 0.427 0.000 0.508) 0.664 4.587 ( -0.104 0.000 -0.287) 0.305 4.881 ( -7.310 0.000 -3.104) 7.942 5.886 ( 2.750 0.000 1.802) 3.288 6.003 ( -0.669 0.000 2.347) 2.440 6.084 ( 3.515 0.000 8.140) 8.867 6.665 ( 0.953 0.000 -8.464) 8.518 ======================= Grid point 93 (31/84) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 4.930 0.000 9.692) 10.874 0.614 ( 8.454 0.000 5.055) 9.850 0.704 ( -0.618 0.000 1.016) 1.189 0.826 ( 3.307 0.000 -1.350) 3.571 0.914 ( -5.035 0.000 1.085) 5.151 0.958 ( 8.680 0.000 4.435) 9.747 0.993 ( -3.607 0.000 -0.949) 3.730 1.160 ( 6.024 0.000 0.678) 6.062 1.250 ( -0.279 0.000 2.930) 2.944 1.584 ( -5.693 0.000 3.573) 6.722 1.653 ( -0.358 0.000 -2.719) 2.742 1.704 ( -3.410 0.000 -3.689) 5.024 1.749 ( 9.620 0.000 6.486) 11.602 1.795 ( -0.235 0.000 -2.704) 2.714 1.936 ( -6.623 0.000 -6.079) 8.990 2.108 ( -6.416 0.000 3.446) 7.283 2.297 ( 4.084 0.000 -4.108) 5.793 2.474 ( -3.682 0.000 -3.114) 4.822 2.723 ( 6.989 0.000 1.345) 7.117 3.013 ( -5.997 0.000 0.408) 6.011 3.257 ( 2.779 0.000 0.424) 2.812 3.344 ( 1.400 0.000 0.114) 1.404 3.375 ( 2.193 0.000 3.183) 3.866 3.578 ( 1.547 0.000 0.984) 1.834 3.630 ( -0.807 0.000 -0.227) 0.839 3.660 ( -9.220 0.000 -3.134) 9.738 4.196 ( 1.063 0.000 2.831) 3.024 4.323 ( -3.687 0.000 4.631) 5.919 4.511 ( 1.275 0.000 -3.030) 3.287 4.563 ( 0.615 0.000 0.340) 0.703 4.583 ( -0.292 0.000 -0.116) 0.314 4.725 ( -7.961 0.000 -5.116) 9.463 5.960 ( 3.682 0.000 1.231) 3.882 6.011 ( 0.848 0.000 2.626) 2.759 6.214 ( 8.002 0.000 3.986) 8.940 6.569 ( -8.116 0.000 -3.225) 8.734 ======================= Grid point 94 (32/84) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -6.290 0.000 6.350) 8.938 0.606 ( 6.290 0.000 6.350) 8.938 0.776 ( -7.277 0.000 1.794) 7.495 0.776 ( 7.277 0.000 1.794) 7.495 0.914 ( -3.958 0.000 -0.871) 4.052 0.914 ( 3.958 0.000 -0.871) 4.052 1.124 ( -5.766 0.000 2.828) 6.422 1.124 ( 5.766 0.000 2.828) 6.422 1.417 ( -10.313 0.000 -0.110) 10.314 1.417 ( 10.313 0.000 -0.110) 10.314 1.656 ( -1.092 0.000 -1.966) 2.249 1.656 ( 1.092 0.000 -1.966) 2.249 1.829 ( -3.577 0.000 -5.495) 6.557 1.829 ( 3.577 0.000 -5.495) 6.557 1.945 ( -9.381 0.000 5.265) 10.757 1.945 ( 9.381 0.000 5.265) 10.757 2.389 ( -4.616 0.000 -3.828) 5.997 2.389 ( 4.616 0.000 -3.828) 5.997 2.871 ( -7.513 0.000 2.048) 7.788 2.871 ( 7.513 0.000 2.048) 7.788 3.317 ( -2.464 0.000 0.397) 2.496 3.317 ( 2.464 0.000 0.397) 2.496 3.488 ( -7.295 0.000 -0.813) 7.341 3.488 ( 7.295 0.000 -0.813) 7.341 3.608 ( -1.334 0.000 0.362) 1.382 3.608 ( 1.334 0.000 0.362) 1.382 4.250 ( -3.540 0.000 2.263) 4.201 4.250 ( 3.540 0.000 2.263) 4.201 4.575 ( -0.520 0.000 0.112) 0.532 4.575 ( 0.520 0.000 0.112) 0.532 4.581 ( -5.721 0.000 -4.707) 7.409 4.581 ( 5.721 0.000 -4.707) 7.409 6.011 ( -1.179 0.000 1.653) 2.030 6.011 ( 1.179 0.000 1.653) 2.030 6.389 ( -9.148 0.000 0.534) 9.163 6.389 ( 9.148 0.000 0.534) 9.163 ======================= Grid point 98 (33/84) ======================= q-point: ( 0.00 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 12.099 0.797) 12.125 0.348 ( 0.000 12.655 3.628) 13.165 0.752 ( 0.000 18.624 12.122) 22.221 0.940 ( 0.000 5.458 -1.648) 5.702 0.951 ( 0.000 4.235 -1.657) 4.547 1.014 ( 0.000 16.115 3.003) 16.392 1.118 ( 0.000 9.159 2.803) 9.578 1.204 ( 0.000 9.796 3.092) 10.273 1.317 ( 0.000 1.863 3.455) 3.925 1.615 ( 0.000 -2.982 -4.782) 5.636 1.665 ( 0.000 -0.033 -0.449) 0.450 1.711 ( 0.000 0.516 0.424) 0.668 1.827 ( 0.000 -3.269 -0.856) 3.379 1.942 ( 0.000 -2.946 -2.262) 3.714 2.236 ( 0.000 6.027 -1.870) 6.310 2.297 ( 0.000 2.552 2.806) 3.792 2.441 ( 0.000 4.692 -8.307) 9.540 2.537 ( 0.000 -1.220 -2.159) 2.480 2.808 ( 0.000 23.289 -15.075) 27.742 3.051 ( 0.000 1.867 -7.297) 7.532 3.121 ( 0.000 -8.369 1.582) 8.517 3.217 ( 0.000 -2.838 0.939) 2.989 3.419 ( 0.000 -4.633 2.437) 5.235 3.469 ( 0.000 -5.936 0.544) 5.961 3.850 ( 0.000 10.735 -7.378) 13.026 3.896 ( 0.000 0.015 -4.681) 4.681 4.319 ( 0.000 -0.288 1.528) 1.555 4.408 ( 0.000 -9.702 2.228) 9.954 4.486 ( 0.000 -1.713 -2.571) 3.089 4.500 ( 0.000 -5.349 -2.453) 5.885 4.718 ( 0.000 3.717 5.207) 6.398 5.032 ( 0.000 0.409 -2.343) 2.379 5.868 ( 0.000 0.085 1.241) 1.244 5.986 ( 0.000 -0.699 -2.162) 2.272 6.151 ( 0.000 -17.454 13.585) 22.118 6.154 ( 0.000 -6.393 3.623) 7.348 ======================= Grid point 99 (34/84) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 8.067 4.000 3.210) 9.559 0.550 ( 10.631 9.875 3.162) 14.850 0.770 ( 1.623 15.064 6.940) 16.665 0.952 ( 0.842 6.422 3.201) 7.225 0.966 ( 1.282 9.131 -2.601) 9.580 1.021 ( 0.494 7.398 0.106) 7.415 1.115 ( 0.827 13.222 3.116) 13.609 1.205 ( 0.252 11.430 1.837) 11.579 1.302 ( -1.230 1.906 3.991) 4.590 1.615 ( -0.515 -0.986 -3.055) 3.251 1.659 ( -0.198 -0.789 -0.406) 0.909 1.688 ( -1.689 0.487 -1.654) 2.413 1.800 ( -2.503 -3.335 -0.912) 4.268 1.902 ( -3.335 -0.241 -1.155) 3.537 2.225 ( -1.678 4.477 -0.315) 4.792 2.289 ( -0.711 4.927 -0.625) 5.017 2.321 ( -9.800 11.157 -7.215) 16.510 2.520 ( -1.631 -0.920 -2.365) 3.017 2.777 ( -0.131 16.971 -5.525) 17.848 3.078 ( 0.812 -0.887 -5.419) 5.551 3.169 ( 3.744 -6.521 -0.220) 7.522 3.212 ( 0.020 -2.710 2.123) 3.442 3.378 ( -3.434 -3.182 3.492) 5.840 3.468 ( -0.396 -6.724 0.279) 6.742 3.803 ( -3.880 11.341 -4.056) 12.654 3.854 ( -4.108 1.840 -3.664) 5.804 4.211 ( -7.530 -3.441 5.501) 9.940 4.358 ( -5.043 -3.933 4.321) 7.718 4.456 ( 0.951 -5.955 -1.352) 6.180 4.513 ( -0.269 -2.191 -0.835) 2.360 4.631 ( -3.412 3.092 4.107) 6.170 4.906 ( -7.641 0.689 -1.531) 7.823 5.888 ( 2.538 0.110 1.510) 2.955 5.990 ( -0.709 -1.388 4.309) 4.582 6.047 ( 4.761 -2.952 3.668) 6.696 6.452 ( 7.342 -16.563 -2.742) 18.323 ======================= Grid point 100 (35/84) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 8.299 3.134 3.125) 9.405 0.697 ( 3.824 6.415 5.522) 9.288 0.781 ( -0.489 6.696 3.800) 7.715 0.956 ( -2.182 9.151 -0.050) 9.408 0.991 ( 0.467 10.865 0.979) 10.920 1.037 ( 2.651 5.989 -1.593) 6.740 1.150 ( 1.869 13.603 3.224) 14.104 1.247 ( 1.409 8.143 0.801) 8.302 1.306 ( 5.258 7.024 1.217) 8.858 1.590 ( -2.488 1.719 0.970) 3.175 1.631 ( -1.441 0.093 0.151) 1.452 1.680 ( -1.279 -1.668 -4.983) 5.408 1.749 ( -0.695 -3.705 -1.725) 4.146 1.838 ( -2.712 0.250 -1.687) 3.203 2.114 ( -6.937 14.427 -3.074) 16.301 2.159 ( -4.571 4.194 2.148) 6.565 2.332 ( 3.139 3.608 -2.653) 5.469 2.473 ( -2.982 0.123 -2.719) 4.037 2.823 ( 4.142 9.060 -0.211) 9.964 3.041 ( -4.665 1.522 0.337) 4.919 3.221 ( 3.164 -4.999 1.561) 6.119 3.261 ( 3.333 -6.392 -0.319) 7.216 3.322 ( -1.702 -2.854 1.580) 3.680 3.433 ( -3.588 -8.962 -0.313) 9.659 3.740 ( -1.861 8.580 -0.688) 8.807 3.763 ( -3.597 5.158 -1.132) 6.389 4.148 ( 0.732 -4.722 3.131) 5.713 4.270 ( -3.896 -4.973 2.721) 6.879 4.478 ( 1.122 -3.831 -1.789) 4.375 4.507 ( -0.096 -3.002 -0.769) 3.100 4.604 ( 0.015 1.390 0.403) 1.447 4.755 ( -7.210 1.237 -2.799) 7.832 5.954 ( 3.286 -0.668 1.120) 3.535 6.001 ( 0.833 -0.983 2.382) 2.709 6.175 ( 7.298 -3.803 2.589) 8.627 6.459 ( -4.599 -10.177 -2.539) 11.453 ======================= Grid point 101 (36/84) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -5.788 4.749 4.697) 8.839 0.649 ( 5.788 4.749 4.697) 8.839 0.858 ( -5.928 5.959 2.475) 8.762 0.858 ( 5.928 5.959 2.475) 8.762 1.031 ( -2.172 11.731 -1.174) 11.989 1.031 ( 2.172 11.731 -1.174) 11.989 1.217 ( -3.300 7.937 2.237) 8.882 1.217 ( 3.300 7.937 2.237) 8.882 1.476 ( -8.415 5.952 -0.592) 10.324 1.476 ( 8.415 5.952 -0.592) 10.324 1.635 ( -1.486 -1.381 -1.063) 2.290 1.635 ( 1.486 -1.381 -1.063) 2.290 1.783 ( -2.719 -2.519 -3.909) 5.387 1.783 ( 2.719 -2.519 -3.909) 5.387 2.075 ( -2.525 9.121 1.412) 9.569 2.075 ( 2.525 9.121 1.412) 9.569 2.404 ( -3.702 1.727 -3.006) 5.072 2.404 ( 3.702 1.727 -3.006) 5.072 2.927 ( -5.843 4.757 1.781) 7.742 2.927 ( 5.843 4.757 1.781) 7.742 3.290 ( -2.193 -2.885 0.370) 3.643 3.290 ( 2.193 -2.885 0.370) 3.643 3.336 ( -4.911 -9.895 -0.262) 11.050 3.336 ( 4.911 -9.895 -0.262) 11.050 3.726 ( -0.378 6.911 -0.170) 6.923 3.726 ( 0.378 6.911 -0.170) 6.923 4.196 ( -3.343 -5.179 1.883) 6.445 4.196 ( 3.343 -5.179 1.883) 6.445 4.501 ( -0.816 -3.832 -1.753) 4.292 4.501 ( 0.816 -3.832 -1.753) 4.292 4.637 ( -3.850 1.916 -1.586) 4.583 4.637 ( 3.850 1.916 -1.586) 4.583 6.000 ( -1.126 -1.070 1.439) 2.118 6.000 ( 1.126 -1.070 1.439) 2.118 6.327 ( -7.568 -5.965 0.056) 9.636 6.327 ( 7.568 -5.965 0.056) 9.636 ======================= Grid point 105 (37/84) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 13.516 0.078) 13.516 0.614 ( 0.000 17.283 -8.630) 19.318 0.981 ( 0.000 7.635 -2.653) 8.082 1.017 ( 0.000 4.054 -3.482) 5.344 1.201 ( 0.000 17.634 9.564) 20.061 1.235 ( 0.000 7.506 2.824) 8.020 1.300 ( 0.000 3.062 6.431) 7.123 1.390 ( 0.000 9.977 -1.537) 10.094 1.517 ( 0.000 13.110 -4.396) 13.827 1.549 ( 0.000 -0.768 -1.296) 1.506 1.662 ( 0.000 0.441 -0.257) 0.510 1.734 ( 0.000 1.597 0.308) 1.626 1.737 ( 0.000 -5.598 0.360) 5.609 1.897 ( 0.000 -1.146 -2.864) 3.085 2.314 ( 0.000 2.363 2.359) 3.339 2.427 ( 0.000 10.238 0.831) 10.271 2.443 ( 0.000 -2.438 -1.026) 2.645 2.513 ( 0.000 -0.707 -0.747) 1.028 2.906 ( 0.000 -9.542 2.627) 9.897 3.016 ( 0.000 -2.005 -3.049) 3.649 3.056 ( 0.000 -4.352 -1.900) 4.749 3.131 ( 0.000 -3.829 -1.757) 4.213 3.355 ( 0.000 -2.229 -1.489) 2.681 3.366 ( 0.000 -3.989 -1.826) 4.387 3.870 ( 0.000 -2.677 -0.791) 2.791 3.910 ( 0.000 -3.384 -1.243) 3.605 4.218 ( 0.000 -9.338 1.989) 9.548 4.310 ( 0.000 -0.777 1.105) 1.351 4.446 ( 0.000 -2.260 -2.552) 3.409 4.468 ( 0.000 1.482 -8.752) 8.877 4.739 ( 0.000 -1.852 4.000) 4.407 4.968 ( 0.000 -6.629 -0.671) 6.663 5.865 ( 0.000 -0.569 0.745) 0.938 5.938 ( 0.000 -5.483 -1.329) 5.641 5.965 ( 0.000 -3.441 7.068) 7.861 6.040 ( 0.000 -3.047 1.868) 3.574 ======================= Grid point 106 (38/84) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.892 14.521 -3.633) 14.995 0.769 ( 6.659 11.450 -0.880) 13.275 0.960 ( -1.942 7.266 0.502) 7.538 1.055 ( 3.753 5.014 -4.667) 7.811 1.177 ( -3.227 8.524 2.628) 9.485 1.245 ( 2.501 14.903 4.069) 15.650 1.326 ( 1.746 5.221 4.473) 7.093 1.425 ( 2.715 9.222 0.408) 9.622 1.471 ( -2.990 11.131 -1.184) 11.587 1.574 ( 1.753 0.354 -3.721) 4.129 1.645 ( -1.190 -0.416 -0.242) 1.284 1.714 ( -1.763 -4.154 0.539) 4.545 1.731 ( -0.926 2.783 -0.743) 3.026 1.885 ( -1.204 0.097 -2.565) 2.835 2.289 ( -2.246 2.550 1.745) 3.820 2.398 ( -4.246 -0.365 -1.270) 4.447 2.425 ( -0.055 9.033 0.733) 9.063 2.508 ( -0.563 0.067 -0.649) 0.862 2.913 ( 0.502 -7.736 1.674) 7.931 3.011 ( -0.136 0.055 -1.403) 1.411 3.070 ( 1.178 -6.953 -2.100) 7.358 3.136 ( 0.517 -3.966 -0.719) 4.063 3.327 ( -2.219 -2.817 -1.172) 3.773 3.359 ( -1.312 -3.191 -1.225) 3.661 3.851 ( -1.553 -1.435 -0.286) 2.134 3.917 ( 0.365 -1.814 -2.025) 2.743 4.135 ( -6.551 -4.758 2.093) 8.363 4.306 ( -7.427 -0.768 -2.486) 7.869 4.366 ( 0.585 -2.016 -1.717) 2.712 4.484 ( -0.315 -1.034 -1.838) 2.133 4.661 ( -4.717 -0.469 4.962) 6.862 4.864 ( -6.679 -5.222 -0.083) 8.478 5.885 ( 2.000 -0.604 0.877) 2.266 5.956 ( 1.630 -1.535 4.705) 5.211 5.998 ( 3.011 -2.385 -2.389) 4.523 6.163 ( 7.372 -12.036 0.531) 14.124 ======================= Grid point 107 (39/84) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 7.239 9.443 -1.451) 11.987 0.841 ( -0.218 7.629 2.455) 8.018 0.934 ( 0.660 8.909 3.797) 9.707 1.095 ( -4.281 8.071 1.519) 9.262 1.152 ( 4.946 5.201 -4.685) 8.571 1.292 ( 0.660 14.030 -1.628) 14.140 1.357 ( 1.175 6.500 3.265) 7.368 1.393 ( -2.608 5.475 -0.743) 6.110 1.513 ( 4.323 10.365 0.762) 11.257 1.609 ( 1.151 0.623 -2.353) 2.693 1.629 ( -0.744 -2.047 -1.291) 2.532 1.680 ( -1.521 0.419 0.303) 1.606 1.709 ( 0.421 4.215 -2.315) 4.827 1.845 ( -2.878 2.145 -2.321) 4.275 2.237 ( -2.334 3.805 0.595) 4.503 2.294 ( -5.186 4.432 -0.602) 6.848 2.432 ( 0.812 6.129 0.392) 6.195 2.488 ( -1.410 1.460 -0.464) 2.082 2.925 ( 0.973 -3.940 0.594) 4.102 3.002 ( -1.359 -4.199 0.516) 4.444 3.110 ( 3.271 -3.039 -1.014) 4.579 3.160 ( 1.990 -5.757 0.297) 6.099 3.274 ( -2.931 -3.105 -0.463) 4.295 3.303 ( -4.219 -2.530 -0.292) 4.928 3.824 ( -0.671 1.352 0.144) 1.516 3.893 ( -3.357 5.087 -2.539) 6.603 4.036 ( -0.883 -5.867 3.064) 6.677 4.158 ( -5.543 -5.507 -0.373) 7.822 4.404 ( 1.871 -2.955 -0.227) 3.505 4.465 ( -1.231 -1.879 0.075) 2.248 4.614 ( -0.241 -0.593 1.077) 1.253 4.738 ( -5.757 -3.209 -0.983) 6.664 5.934 ( 2.496 -1.396 0.832) 2.978 5.979 ( 0.523 -1.143 1.567) 2.009 6.086 ( 5.129 -4.970 -0.109) 7.143 6.237 ( -0.060 -11.509 -1.528) 11.610 ======================= Grid point 108 (40/84) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -5.688 7.418 1.485) 9.465 0.772 ( 5.688 7.418 1.485) 9.465 0.998 ( -4.806 8.499 2.860) 10.174 0.998 ( 4.806 8.499 2.860) 10.174 1.247 ( -4.096 8.018 -3.664) 9.720 1.247 ( 4.096 8.018 -3.664) 9.720 1.372 ( -0.394 6.906 2.097) 7.228 1.372 ( 0.394 6.906 2.097) 7.228 1.589 ( -2.864 1.574 -1.960) 3.810 1.589 ( 2.864 1.574 -1.960) 3.810 1.638 ( -1.993 3.993 -1.124) 4.602 1.638 ( 1.993 3.993 -1.124) 4.602 1.772 ( -4.101 3.083 -2.173) 5.571 1.772 ( 4.101 3.083 -2.173) 5.571 2.223 ( -1.408 5.744 0.117) 5.915 2.223 ( 1.408 5.744 0.117) 5.915 2.457 ( -1.544 3.306 -0.058) 3.649 2.457 ( 1.544 3.306 -0.058) 3.649 2.959 ( -2.340 -3.991 0.800) 4.695 2.959 ( 2.340 -3.991 0.800) 4.695 3.194 ( -3.032 -4.157 -0.178) 5.148 3.194 ( 3.032 -4.157 -0.178) 5.148 3.220 ( -0.822 -2.788 0.119) 2.909 3.220 ( 0.822 -2.788 0.119) 2.909 3.834 ( -1.735 4.093 -0.403) 4.464 3.834 ( 1.735 4.093 -0.403) 4.464 4.071 ( -3.264 -7.105 1.018) 7.885 4.071 ( 3.264 -7.105 1.018) 7.885 4.438 ( -1.501 -2.641 -0.252) 3.048 4.438 ( 1.501 -2.641 -0.252) 3.048 4.644 ( -3.218 -1.310 -0.629) 3.531 4.644 ( 3.218 -1.310 -0.629) 3.531 5.973 ( -1.167 -1.699 0.882) 2.242 5.973 ( 1.167 -1.699 0.882) 2.242 6.185 ( -4.320 -8.011 -0.811) 9.138 6.185 ( 4.320 -8.011 -0.811) 9.138 ======================= Grid point 112 (41/84) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.000 10.631 -1.931) 10.804 0.906 ( 0.000 12.269 -6.747) 14.002 1.089 ( 0.000 3.415 -3.907) 5.189 1.120 ( 0.000 6.238 -3.248) 7.033 1.317 ( 0.000 -2.336 -0.734) 2.449 1.351 ( 0.000 2.617 0.798) 2.736 1.386 ( 0.000 0.177 1.781) 1.790 1.519 ( 0.000 12.828 4.957) 13.752 1.606 ( 0.000 -2.879 -0.559) 2.933 1.624 ( 0.000 2.199 1.125) 2.470 1.643 ( 0.000 -1.037 2.599) 2.799 1.765 ( 0.000 1.359 -0.436) 1.427 1.799 ( 0.000 10.706 -2.708) 11.043 1.914 ( 0.000 2.571 -0.562) 2.631 2.347 ( 0.000 0.965 0.973) 1.370 2.350 ( 0.000 -7.129 0.049) 7.129 2.524 ( 0.000 1.895 1.280) 2.287 2.630 ( 0.000 7.831 -2.505) 8.222 2.724 ( 0.000 -8.143 3.295) 8.785 2.878 ( 0.000 -9.850 1.348) 9.942 2.908 ( 0.000 -7.379 3.359) 8.108 3.109 ( 0.000 0.559 0.556) 0.788 3.299 ( 0.000 -3.660 -4.504) 5.804 3.318 ( 0.000 -1.800 -2.318) 2.935 3.806 ( 0.000 -5.883 1.408) 6.050 3.809 ( 0.000 -3.102 1.851) 3.613 4.067 ( 0.000 -5.964 1.927) 6.268 4.289 ( 0.000 -1.341 0.550) 1.449 4.404 ( 0.000 -1.949 -1.912) 2.730 4.498 ( 0.000 0.736 -7.414) 7.450 4.647 ( 0.000 -7.296 1.968) 7.557 4.805 ( 0.000 -9.616 -2.290) 9.885 5.822 ( 0.000 -5.015 0.252) 5.022 5.847 ( 0.000 -1.215 -0.327) 1.258 5.950 ( 0.000 0.727 2.785) 2.878 6.021 ( 0.000 -0.050 0.137) 0.146 ======================= Grid point 113 (42/84) ======================= q-point: ( 0.17 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -0.736 13.521 -3.676) 14.032 0.958 ( 2.550 7.437 -3.224) 8.498 1.079 ( -0.449 4.893 -1.029) 5.020 1.147 ( 2.456 4.148 -3.522) 5.970 1.309 ( -1.345 2.987 -0.204) 3.282 1.360 ( 0.337 -1.904 1.198) 2.275 1.393 ( 1.894 1.921 -1.399) 3.038 1.532 ( -0.387 7.777 1.204) 7.879 1.593 ( -1.408 -3.513 0.058) 3.785 1.612 ( -1.257 0.134 0.191) 1.279 1.648 ( 1.103 3.944 2.259) 4.677 1.735 ( 0.003 6.700 1.803) 6.938 1.822 ( 0.618 6.253 -3.225) 7.063 1.929 ( 0.976 3.865 -0.368) 4.004 2.328 ( -1.507 0.692 0.459) 1.721 2.338 ( -1.147 -4.968 0.125) 5.100 2.521 ( -0.574 0.459 1.805) 1.949 2.588 ( -3.093 4.828 0.719) 5.779 2.760 ( 2.666 -5.308 0.480) 5.959 2.881 ( 0.194 -8.241 0.795) 8.281 2.938 ( 2.856 -7.294 3.086) 8.419 3.103 ( -0.493 -0.018 1.039) 1.150 3.274 ( -2.157 -2.586 -4.164) 5.355 3.317 ( -0.528 -2.031 -2.065) 2.944 3.807 ( 0.338 -2.812 1.644) 3.275 3.826 ( 1.499 -5.384 1.372) 5.754 4.029 ( -3.283 -5.043 1.353) 6.168 4.289 ( -2.484 -1.312 -1.343) 3.114 4.363 ( -3.136 0.233 -3.810) 4.940 4.470 ( -2.411 -0.743 -2.895) 3.840 4.609 ( -2.722 -4.721 2.495) 5.993 4.722 ( -5.160 -8.723 -0.410) 10.143 5.863 ( 1.510 -1.552 -0.024) 2.165 5.899 ( 5.490 -5.691 -1.618) 8.071 5.958 ( 0.502 -0.189 1.624) 1.710 6.030 ( 0.946 -2.401 0.688) 2.671 ======================= Grid point 114 (43/84) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 3.328 11.571 -2.846) 12.372 0.972 ( -1.183 5.425 -0.814) 5.612 1.090 ( 1.771 6.518 2.230) 7.113 1.218 ( 4.209 1.576 -3.855) 5.921 1.255 ( -3.812 6.943 0.321) 7.927 1.361 ( -0.755 -4.351 0.474) 4.441 1.442 ( 2.069 2.549 -2.471) 4.110 1.492 ( -2.350 5.319 -1.502) 6.006 1.564 ( -0.999 -3.451 0.195) 3.598 1.586 ( -1.290 -0.101 -0.438) 1.367 1.681 ( 2.458 4.661 -0.724) 5.319 1.775 ( 1.447 7.162 0.929) 7.366 1.831 ( 1.417 6.939 -2.030) 7.368 1.930 ( -1.116 5.182 -0.591) 5.334 2.301 ( -0.900 1.951 -0.204) 2.158 2.313 ( -1.128 -1.756 -0.109) 2.090 2.499 ( -1.239 -1.613 3.149) 3.749 2.528 ( -2.638 2.407 3.914) 5.298 2.814 ( 2.490 -3.833 -1.413) 4.784 2.879 ( -0.586 -5.563 -0.544) 5.620 3.013 ( 4.110 -6.874 2.037) 8.264 3.099 ( 0.165 -1.838 2.040) 2.750 3.226 ( -2.059 -0.650 -3.396) 4.024 3.288 ( -2.515 -1.001 -1.155) 2.943 3.825 ( 1.595 -1.060 1.282) 2.305 3.869 ( 2.785 -4.992 0.678) 5.757 3.954 ( -3.816 -3.733 0.829) 5.402 4.115 ( -10.422 0.627 -3.253) 10.935 4.366 ( 1.539 -1.224 0.121) 1.970 4.429 ( -1.632 -1.879 0.604) 2.561 4.578 ( -0.331 -2.970 0.548) 3.038 4.640 ( -3.228 -6.427 -0.429) 7.205 5.900 ( 1.999 -2.115 0.314) 2.927 5.959 ( -0.514 -1.032 0.379) 1.213 5.988 ( 3.346 -5.231 -1.838) 6.476 6.052 ( 0.656 -6.834 -0.165) 6.867 ======================= Grid point 115 (44/84) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -3.524 7.673 -1.024) 8.505 0.922 ( 3.524 7.673 -1.024) 8.505 1.156 ( -4.681 6.699 1.517) 8.312 1.156 ( 4.681 6.699 1.517) 8.312 1.312 ( -4.032 -0.724 -2.105) 4.605 1.312 ( 4.032 -0.724 -2.105) 4.605 1.465 ( -0.630 3.318 -0.971) 3.514 1.465 ( 0.630 3.318 -0.971) 3.514 1.563 ( -0.817 -1.867 -0.604) 2.126 1.563 ( 0.817 -1.867 -0.604) 2.126 1.745 ( -3.242 5.623 -2.497) 6.954 1.745 ( 3.242 5.623 -2.497) 6.954 1.888 ( -2.895 6.405 -0.297) 7.035 1.888 ( 2.895 6.405 -0.297) 7.035 2.297 ( -0.417 1.555 -0.478) 1.679 2.297 ( 0.417 1.555 -0.478) 1.679 2.491 ( -0.769 -0.598 4.682) 4.782 2.491 ( 0.769 -0.598 4.682) 4.782 2.855 ( -1.635 -3.966 -1.553) 4.562 2.855 ( 1.635 -3.966 -1.553) 4.562 3.083 ( -2.406 -5.333 1.367) 6.008 3.083 ( 2.406 -5.333 1.367) 6.008 3.228 ( -2.546 0.793 -1.217) 2.931 3.228 ( 2.546 0.793 -1.217) 2.931 3.875 ( -3.234 -0.572 0.479) 3.319 3.875 ( 3.234 -0.572 0.479) 3.319 3.954 ( -5.401 -3.843 -0.165) 6.631 3.954 ( 5.401 -3.843 -0.165) 6.631 4.398 ( -1.570 -1.588 0.342) 2.259 4.398 ( 1.570 -1.588 0.342) 2.259 4.591 ( -1.573 -3.926 -0.265) 4.238 4.591 ( 1.573 -3.926 -0.265) 4.238 5.937 ( -1.547 -1.984 0.265) 2.529 5.937 ( 1.547 -1.984 0.265) 2.529 6.041 ( -1.765 -6.600 -1.182) 6.933 6.041 ( 1.765 -6.600 -1.182) 6.933 ======================= Grid point 119 (45/84) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 2.772 -2.631) 3.822 1.072 ( 0.000 4.053 -2.908) 4.989 1.178 ( 0.000 6.794 -1.241) 6.907 1.181 ( 0.000 0.027 -1.391) 1.391 1.205 ( 0.000 -6.739 2.038) 7.040 1.396 ( 0.000 2.447 -3.732) 4.463 1.432 ( 0.000 2.620 2.698) 3.761 1.529 ( 0.000 -3.330 -0.059) 3.330 1.606 ( 0.000 0.516 1.710) 1.786 1.630 ( 0.000 -0.361 0.003) 0.361 1.770 ( 0.000 -1.057 0.106) 1.063 1.773 ( 0.000 8.156 1.910) 8.376 1.954 ( 0.000 4.151 -0.257) 4.159 1.967 ( 0.000 2.627 1.298) 2.930 2.201 ( 0.000 -6.276 1.281) 6.405 2.337 ( 0.000 -2.906 -1.865) 3.453 2.573 ( 0.000 -8.407 -2.155) 8.679 2.575 ( 0.000 2.673 -0.179) 2.679 2.595 ( 0.000 -5.474 0.046) 5.474 2.803 ( 0.000 -1.975 6.105) 6.417 2.804 ( 0.000 -1.910 -1.243) 2.279 3.194 ( 0.000 7.463 1.061) 7.538 3.213 ( 0.000 -4.917 -3.696) 6.151 3.291 ( 0.000 -0.661 -0.859) 1.084 3.713 ( 0.000 -3.437 2.376) 4.178 3.765 ( 0.000 -1.177 3.510) 3.702 3.992 ( 0.000 -1.695 0.964) 1.950 4.260 ( 0.000 -1.535 0.359) 1.577 4.374 ( 0.000 -1.150 -1.452) 1.852 4.485 ( 0.000 -2.184 -5.292) 5.725 4.486 ( 0.000 -8.539 0.584) 8.559 4.613 ( 0.000 -9.975 -3.959) 10.732 5.758 ( 0.000 -1.801 0.482) 1.865 5.819 ( 0.000 -1.642 -0.829) 1.840 5.970 ( 0.000 1.062 1.307) 1.684 6.021 ( 0.000 -0.089 -0.056) 0.105 ======================= Grid point 120 (46/84) ======================= q-point: ( 0.17 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.912 2.156 -3.000) 3.805 1.059 ( -1.251 4.202 -3.554) 5.644 1.168 ( -0.116 4.184 -0.355) 4.201 1.190 ( 0.534 -1.271 -0.020) 1.378 1.220 ( 1.592 -2.876 1.843) 3.769 1.423 ( 1.439 0.951 -1.863) 2.538 1.433 ( 0.411 4.234 0.184) 4.258 1.510 ( -1.499 -2.888 -0.056) 3.254 1.597 ( -0.826 0.692 1.265) 1.661 1.616 ( -1.140 0.315 0.628) 1.340 1.731 ( -0.856 1.988 -0.875) 2.335 1.839 ( 3.194 4.210 1.368) 5.458 1.937 ( -0.385 4.436 0.009) 4.453 1.995 ( 1.252 2.113 0.850) 2.599 2.202 ( 0.192 -6.394 1.304) 6.528 2.330 ( -0.745 -2.798 -1.676) 3.345 2.486 ( -3.359 -3.069 1.367) 4.751 2.575 ( -1.702 -3.343 0.078) 3.752 2.675 ( 4.316 -3.287 -2.566) 6.002 2.805 ( -0.082 -3.113 -1.472) 3.444 2.840 ( 3.817 -1.190 5.454) 6.763 3.172 ( -1.823 6.876 1.574) 7.286 3.210 ( -0.202 -3.972 -3.305) 5.171 3.290 ( -0.355 -0.369 -1.015) 1.137 3.731 ( 1.837 -3.430 2.167) 4.454 3.771 ( 0.575 -1.323 3.147) 3.462 3.962 ( -2.714 -1.663 0.830) 3.289 4.264 ( -1.018 -1.225 -0.862) 1.811 4.357 ( -2.308 -0.729 -2.851) 3.740 4.426 ( -3.690 -4.477 -1.885) 6.100 4.502 ( 0.391 -5.482 -1.263) 5.639 4.554 ( -3.430 -7.888 -0.949) 8.653 5.805 ( 3.492 -3.276 -0.546) 4.819 5.832 ( 1.523 -1.896 -0.665) 2.521 5.963 ( -0.618 0.424 0.921) 1.188 6.005 ( -1.527 -0.792 0.022) 1.720 ======================= Grid point 121 (47/84) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 0.765 0.490 -3.446) 3.564 1.036 ( -0.725 3.745 -4.047) 5.561 1.182 ( 1.415 1.742 0.569) 2.315 1.209 ( 1.017 -1.744 1.134) 2.315 1.256 ( 1.893 -0.138 2.450) 3.099 1.380 ( -4.005 2.253 1.483) 4.828 1.477 ( 2.085 1.996 -3.243) 4.342 1.498 ( 0.434 -0.369 -0.870) 1.040 1.572 ( -1.518 1.873 1.038) 2.625 1.592 ( -1.258 0.712 0.798) 1.651 1.749 ( 2.707 1.757 -1.827) 3.709 1.871 ( -0.617 2.363 -2.057) 3.193 1.947 ( 1.415 4.483 1.262) 4.868 2.002 ( -0.548 2.060 0.579) 2.209 2.215 ( 1.272 -5.976 1.351) 6.257 2.302 ( -2.079 -4.194 -0.849) 4.758 2.452 ( 0.134 -0.437 3.371) 3.402 2.532 ( -2.428 -0.590 1.068) 2.717 2.738 ( 2.129 -5.079 -2.673) 6.121 2.795 ( -0.875 -5.005 -2.159) 5.520 2.949 ( 6.323 1.128 3.549) 7.338 3.131 ( -2.334 5.556 2.138) 6.394 3.210 ( 0.342 -1.603 -2.141) 2.697 3.269 ( -1.727 -0.265 -0.912) 1.971 3.778 ( 2.131 -3.296 2.097) 4.450 3.802 ( 3.388 -1.548 1.228) 3.922 3.897 ( -3.371 -1.784 0.894) 3.917 4.119 ( -10.934 -0.837 -3.242) 11.435 4.344 ( 1.243 -1.315 -0.113) 1.813 4.391 ( -0.819 -1.885 -0.116) 2.058 4.505 ( -0.066 -5.488 -0.617) 5.523 4.515 ( -0.933 -4.914 -0.360) 5.015 5.852 ( 1.985 -2.750 -0.192) 3.397 5.890 ( 2.909 -3.956 -1.581) 5.159 5.944 ( -1.433 -0.845 0.133) 1.669 5.968 ( -1.819 -2.738 -0.051) 3.287 ======================= Grid point 122 (48/84) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -0.418 1.279 -3.813) 4.043 1.027 ( 0.418 1.279 -3.813) 4.043 1.212 ( -0.996 -0.930 0.807) 1.584 1.212 ( 0.996 -0.930 0.807) 1.584 1.302 ( -3.075 1.976 2.643) 4.511 1.302 ( 3.075 1.976 2.643) 4.511 1.503 ( -0.708 1.499 -2.779) 3.236 1.503 ( 0.708 1.499 -2.779) 3.236 1.564 ( -1.122 1.569 1.430) 2.402 1.564 ( 1.122 1.569 1.430) 2.402 1.821 ( -3.711 1.632 -2.871) 4.968 1.821 ( 3.711 1.632 -2.871) 4.968 1.980 ( -1.520 3.159 0.798) 3.595 1.980 ( 1.520 3.159 0.798) 3.595 2.254 ( -2.386 -5.327 0.713) 5.880 2.254 ( 2.386 -5.327 0.713) 5.880 2.482 ( -2.361 0.843 2.732) 3.708 2.482 ( 2.361 0.843 2.732) 3.708 2.772 ( -1.383 -5.784 -2.737) 6.547 2.772 ( 1.383 -5.784 -2.737) 6.547 3.064 ( -4.606 3.413 2.523) 6.263 3.064 ( 4.606 3.413 2.523) 6.263 3.230 ( -1.715 -0.202 -1.029) 2.011 3.230 ( 1.715 -0.202 -1.029) 2.011 3.824 ( -2.678 -2.695 1.043) 3.940 3.824 ( 2.678 -2.695 1.043) 3.940 3.924 ( -7.623 -1.021 -0.430) 7.704 3.924 ( 7.623 -1.021 -0.430) 7.704 4.372 ( -1.231 -1.188 -0.103) 1.714 4.372 ( 1.231 -1.188 -0.103) 1.714 4.505 ( -0.173 -4.655 -0.420) 4.677 4.505 ( 0.173 -4.655 -0.420) 4.677 5.897 ( -2.284 -2.126 -0.054) 3.121 5.897 ( 2.284 -2.126 -0.054) 3.121 5.938 ( -1.411 -4.009 -1.027) 4.372 5.938 ( 1.411 -4.009 -1.027) 4.372 ======================= Grid point 126 (49/84) ======================= q-point: ( 0.00 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 0.062 -0.380) 0.385 1.041 ( 0.000 -4.395 -2.908) 5.270 1.084 ( 0.000 -4.967 3.531) 6.094 1.169 ( 0.000 -2.778 1.610) 3.211 1.325 ( 0.000 7.038 -1.569) 7.211 1.442 ( 0.000 1.351 -2.923) 3.220 1.482 ( 0.000 -0.291 -1.014) 1.055 1.489 ( 0.000 3.344 1.985) 3.889 1.615 ( 0.000 0.279 1.746) 1.768 1.628 ( 0.000 0.128 0.099) 0.162 1.728 ( 0.000 -2.698 2.231) 3.501 1.836 ( 0.000 -2.946 3.059) 4.247 1.976 ( 0.000 1.989 -1.121) 2.283 2.021 ( 0.000 3.100 1.978) 3.678 2.150 ( 0.000 -1.158 4.945) 5.079 2.215 ( 0.000 -8.167 -2.900) 8.666 2.488 ( 0.000 -0.781 -1.003) 1.272 2.522 ( 0.000 -1.925 -3.589) 4.073 2.610 ( 0.000 1.468 -3.831) 4.103 2.737 ( 0.000 -4.220 -3.490) 5.476 2.845 ( 0.000 5.312 4.467) 6.941 3.099 ( 0.000 -6.404 -1.785) 6.648 3.300 ( 0.000 1.473 -0.249) 1.493 3.320 ( 0.000 3.524 -1.571) 3.858 3.682 ( 0.000 0.309 4.206) 4.217 3.753 ( 0.000 -0.984 6.646) 6.719 4.021 ( 0.000 5.405 -2.293) 5.872 4.238 ( 0.000 -0.549 0.222) 0.592 4.329 ( 0.000 -5.269 -0.784) 5.327 4.377 ( 0.000 -0.417 -0.611) 0.739 4.389 ( 0.000 -9.219 -6.318) 11.176 4.456 ( 0.000 -4.455 -1.822) 4.813 5.743 ( 0.000 0.056 0.197) 0.205 5.785 ( 0.000 -1.768 -0.682) 1.895 5.988 ( 0.000 0.877 0.607) 1.067 6.016 ( 0.000 -0.477 0.021) 0.478 ======================= Grid point 127 (50/84) ======================= q-point: ( 0.17 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.427 -0.106 -0.949) 1.046 1.035 ( -0.706 -3.703 -2.393) 4.465 1.086 ( 0.333 -5.456 3.015) 6.243 1.172 ( 0.076 -3.938 1.969) 4.404 1.335 ( 1.255 7.879 -1.208) 8.070 1.449 ( 0.259 1.948 -0.561) 2.044 1.482 ( 0.816 0.762 -2.363) 2.613 1.509 ( 1.432 3.100 1.265) 3.641 1.606 ( -0.687 0.243 1.057) 1.283 1.619 ( -0.812 0.117 0.724) 1.094 1.720 ( -0.230 -2.065 1.316) 2.460 1.847 ( 0.599 -4.605 2.408) 5.231 1.985 ( 0.715 2.141 -0.462) 2.304 2.028 ( 0.684 2.869 1.801) 3.456 2.135 ( -0.959 -2.165 3.525) 4.247 2.216 ( -0.318 -6.832 -1.032) 6.917 2.474 ( -0.624 1.215 -0.721) 1.545 2.528 ( 0.534 -1.148 -4.099) 4.290 2.630 ( 1.160 -1.178 -2.789) 3.243 2.725 ( -1.186 -4.449 -3.433) 5.744 2.891 ( 4.559 5.185 3.672) 7.821 3.116 ( 1.686 -5.391 -1.374) 5.813 3.285 ( -1.376 3.048 -0.119) 3.347 3.313 ( -0.844 2.352 -1.038) 2.705 3.697 ( 1.489 -0.061 3.750) 4.035 3.754 ( 0.290 -1.029 5.679) 5.779 3.982 ( -3.547 4.318 -1.656) 5.828 4.242 ( -2.517 -1.704 -2.151) 3.724 4.298 ( -3.215 -5.769 -1.514) 6.776 4.346 ( 0.700 -3.195 -2.130) 3.903 4.398 ( 0.198 -3.223 -0.778) 3.322 4.451 ( -0.298 -3.455 -1.584) 3.812 5.767 ( 2.002 -0.832 -0.219) 2.179 5.795 ( 1.092 -1.793 -0.669) 2.203 5.971 ( -1.631 0.409 0.424) 1.734 5.992 ( -2.291 -0.646 0.026) 2.381 ======================= Grid point 128 (51/84) ======================= q-point: ( 0.33 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -0.215 -0.886 -1.742) 1.966 1.013 ( -1.320 -3.162 -2.245) 4.096 1.099 ( 1.001 -5.997 2.546) 6.592 1.161 ( -1.250 -6.249 2.445) 6.826 1.377 ( 2.484 8.966 -0.157) 9.305 1.437 ( -1.022 4.762 1.364) 5.058 1.520 ( 1.937 2.555 -2.726) 4.209 1.536 ( 1.274 2.948 0.851) 3.322 1.594 ( -0.699 0.580 0.991) 1.344 1.598 ( -0.769 -0.228 0.575) 0.987 1.735 ( 1.839 -2.952 -0.424) 3.503 1.840 ( -1.596 -5.860 0.096) 6.075 2.003 ( 1.151 2.195 1.148) 2.731 2.039 ( 0.094 2.727 1.400) 3.067 2.128 ( 0.492 -3.343 2.604) 4.266 2.194 ( -1.751 -5.294 0.753) 5.627 2.480 ( 1.229 2.451 -0.749) 2.842 2.535 ( -0.150 0.964 -4.039) 4.155 2.644 ( 0.470 -4.017 -1.913) 4.474 2.693 ( -1.734 -4.891 -3.306) 6.153 3.014 ( 7.045 4.467 2.590) 8.735 3.164 ( 2.970 -2.865 -0.378) 4.144 3.243 ( -3.073 4.474 0.680) 5.470 3.282 ( -2.214 1.157 0.010) 2.498 3.739 ( 2.516 -0.560 2.670) 3.711 3.780 ( 2.866 -1.178 2.729) 4.129 3.895 ( -4.663 2.023 -0.365) 5.096 4.073 ( -10.242 -4.046 -2.730) 11.346 4.318 ( 2.175 -0.872 -0.036) 2.343 4.366 ( 0.633 -1.149 -1.345) 1.879 4.402 ( 0.476 -3.609 -0.117) 3.642 4.442 ( -0.672 -3.185 -1.119) 3.442 5.809 ( 2.210 -1.404 -0.324) 2.638 5.832 ( 2.336 -2.256 -0.903) 3.371 5.929 ( -2.488 -0.693 -0.082) 2.584 5.932 ( -3.324 -1.115 -0.014) 3.506 ======================= Grid point 129 (52/84) ======================= q-point: (-0.50 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.758 -2.245 -2.208) 3.239 0.991 ( 0.758 -2.245 -2.208) 3.239 1.128 ( -1.785 -6.865 2.502) 7.522 1.128 ( 1.785 -6.865 2.502) 7.522 1.416 ( -1.266 8.267 1.195) 8.448 1.416 ( 1.266 8.267 1.195) 8.448 1.544 ( -0.897 2.199 -1.091) 2.614 1.544 ( 0.897 2.199 -1.091) 2.614 1.590 ( -0.591 1.089 1.142) 1.685 1.590 ( 0.591 1.089 1.142) 1.685 1.788 ( -3.064 -5.082 -1.381) 6.093 1.788 ( 3.064 -5.082 -1.381) 6.093 2.028 ( -1.103 2.405 1.563) 3.073 2.028 ( 1.103 2.405 1.563) 3.073 2.154 ( -1.913 -4.276 1.857) 5.039 2.154 ( 1.913 -4.276 1.857) 5.039 2.514 ( -1.772 2.342 -2.141) 3.634 2.514 ( 1.772 2.342 -2.141) 3.634 2.662 ( -1.313 -5.115 -2.822) 5.988 2.662 ( 1.313 -5.115 -2.822) 5.988 3.151 ( -6.013 4.302 1.873) 7.627 3.151 ( 6.013 4.302 1.873) 7.627 3.228 ( -3.070 -0.193 0.338) 3.095 3.228 ( 3.070 -0.193 0.338) 3.095 3.801 ( -3.642 0.389 0.858) 3.762 3.801 ( 3.642 0.389 0.858) 3.762 3.890 ( -7.201 -2.512 -0.019) 7.627 3.890 ( 7.201 -2.512 -0.019) 7.627 4.356 ( -1.412 -0.213 -0.504) 1.514 4.356 ( 1.412 -0.213 -0.504) 1.514 4.422 ( -1.245 -3.653 -0.625) 3.910 4.422 ( 1.245 -3.653 -0.625) 3.910 5.862 ( -2.989 -1.224 -0.147) 3.233 5.862 ( 2.989 -1.224 -0.147) 3.233 5.881 ( -2.246 -2.077 -0.687) 3.135 5.881 ( 2.246 -2.077 -0.687) 3.135 ======================= Grid point 133 (53/84) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.000 -0.030 -0.844) 0.845 0.993 ( 0.000 0.030 -0.844) 0.845 1.077 ( 0.000 -4.483 2.400) 5.085 1.077 ( 0.000 4.483 2.400) 5.085 1.421 ( 0.000 -2.880 -3.272) 4.359 1.421 ( 0.000 2.880 -3.272) 4.359 1.520 ( 0.000 -1.441 0.472) 1.517 1.520 ( 0.000 1.441 0.472) 1.517 1.622 ( 0.000 -0.697 0.902) 1.140 1.622 ( 0.000 0.697 0.902) 1.140 1.735 ( 0.000 -4.694 5.097) 6.930 1.735 ( 0.000 4.694 5.097) 6.930 2.049 ( 0.000 -3.557 -0.396) 3.579 2.049 ( 0.000 3.557 -0.396) 3.579 2.113 ( 0.000 -1.037 2.321) 2.542 2.113 ( 0.000 1.037 2.321) 2.542 2.497 ( 0.000 -1.061 -2.193) 2.436 2.497 ( 0.000 1.061 -2.193) 2.436 2.659 ( 0.000 -3.601 -5.335) 6.437 2.659 ( 0.000 3.601 -5.335) 6.437 2.969 ( 0.000 -6.899 0.974) 6.967 2.969 ( 0.000 6.899 0.974) 6.967 3.333 ( 0.000 -1.298 -1.643) 2.094 3.333 ( 0.000 1.298 -1.643) 2.094 3.715 ( 0.000 -2.482 6.491) 6.950 3.715 ( 0.000 2.482 6.491) 6.950 4.187 ( 0.000 -10.405 -4.703) 11.419 4.187 ( 0.000 10.405 -4.703) 11.419 4.252 ( 0.000 -2.152 0.232) 2.164 4.252 ( 0.000 2.152 0.232) 2.164 4.398 ( 0.000 -2.095 -1.744) 2.726 4.398 ( 0.000 2.095 -1.744) 2.726 5.756 ( 0.000 -1.194 -0.267) 1.224 5.756 ( 0.000 1.194 -0.267) 1.224 6.004 ( 0.000 -0.726 0.229) 0.761 6.004 ( 0.000 0.726 0.229) 0.761 ======================= Grid point 135 (54/84) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.285 -1.427 -0.440) 1.520 0.998 ( 0.285 1.427 -0.440) 1.520 1.065 ( -1.221 -5.015 2.010) 5.539 1.065 ( -1.221 5.015 2.010) 5.539 1.442 ( 2.021 -2.933 -2.899) 4.592 1.442 ( 2.021 2.933 -2.899) 4.592 1.532 ( 1.328 -2.340 0.536) 2.744 1.532 ( 1.328 2.340 0.536) 2.744 1.614 ( -0.776 -0.777 0.341) 1.150 1.614 ( -0.776 0.777 0.341) 1.150 1.730 ( -0.554 -4.960 4.839) 6.952 1.730 ( -0.554 4.960 4.839) 6.952 2.049 ( 0.108 -3.412 0.092) 3.415 2.049 ( 0.108 3.412 0.092) 3.415 2.115 ( 0.086 -3.307 2.151) 3.946 2.115 ( 0.086 3.307 2.151) 3.946 2.506 ( 0.869 -1.643 -2.340) 2.988 2.506 ( 0.869 1.643 -2.340) 2.988 2.649 ( -0.999 -2.994 -4.910) 5.837 2.649 ( -0.999 2.994 -4.910) 5.837 3.004 ( 3.433 -6.066 1.015) 7.044 3.004 ( 3.433 6.066 1.015) 7.044 3.325 ( -0.882 -1.149 -1.200) 1.881 3.325 ( -0.882 1.149 -1.200) 1.881 3.721 ( 0.713 -2.019 5.632) 6.026 3.721 ( 0.713 2.019 5.632) 6.026 4.118 ( -5.929 -8.577 -3.422) 10.974 4.118 ( -5.929 8.577 -3.422) 10.974 4.279 ( 2.023 -2.223 -0.412) 3.034 4.279 ( 2.023 2.223 -0.412) 3.034 4.399 ( 0.067 -1.822 -1.505) 2.364 4.399 ( 0.067 1.822 -1.505) 2.364 5.768 ( 1.204 -0.864 -0.396) 1.534 5.768 ( 1.204 0.864 -0.396) 1.534 5.980 ( -2.252 -0.538 0.169) 2.322 5.980 ( -2.252 0.538 0.169) 2.322 ======================= Grid point 137 (55/84) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -0.003 -2.850 0.366) 2.873 1.000 ( -0.003 2.850 0.366) 2.873 1.033 ( -1.663 -5.267 1.358) 5.688 1.033 ( -1.663 5.267 1.358) 5.688 1.492 ( 2.657 -1.497 -1.563) 3.427 1.492 ( 2.657 1.497 -1.563) 3.427 1.581 ( 3.189 -1.882 0.645) 3.759 1.581 ( 3.189 1.882 0.645) 3.759 1.589 ( -1.498 -1.709 -0.759) 2.396 1.589 ( -1.498 1.709 -0.759) 2.396 1.709 ( -1.705 -4.386 3.477) 5.851 1.709 ( -1.705 4.386 3.477) 5.851 2.058 ( 0.868 -3.205 1.074) 3.490 2.058 ( 0.868 3.205 1.074) 3.490 2.108 ( -0.846 -3.677 1.975) 4.259 2.108 ( -0.846 3.677 1.975) 4.259 2.533 ( 1.812 -2.341 -2.864) 4.119 2.533 ( 1.812 2.341 -2.864) 4.119 2.618 ( -1.966 -2.274 -4.211) 5.174 2.618 ( -1.966 2.274 -4.211) 5.174 3.098 ( 5.575 -3.975 1.302) 6.969 3.098 ( 5.575 3.975 1.302) 6.969 3.291 ( -2.698 -0.739 0.112) 2.800 3.291 ( -2.698 0.739 0.112) 2.800 3.751 ( 2.602 -1.468 3.248) 4.413 3.751 ( 2.602 1.468 3.248) 4.413 3.974 ( -7.652 -5.456 -1.730) 9.555 3.974 ( -7.652 5.456 -1.730) 9.555 4.325 ( 2.438 -1.714 -0.497) 3.022 4.325 ( 2.438 1.714 -0.497) 3.022 4.395 ( -0.664 -1.590 -1.038) 2.011 4.395 ( -0.664 1.590 -1.038) 2.011 5.802 ( 2.176 -0.708 -0.511) 2.344 5.802 ( 2.176 0.708 -0.511) 2.344 5.921 ( -3.331 -0.051 -0.037) 3.332 5.921 ( -3.331 0.051 -0.037) 3.332 ======================= Grid point 139 (56/84) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -0.850 -4.282 0.922) 4.462 1.006 ( 0.849 -4.282 0.922) 4.462 1.006 ( -0.849 4.282 0.922) 4.462 1.006 ( 0.850 4.282 0.922) 4.462 1.544 ( -1.232 -3.004 -0.702) 3.322 1.544 ( -0.505 -2.951 -0.702) 3.075 1.544 ( 0.505 2.951 -0.702) 3.075 1.544 ( 1.232 3.004 -0.702) 3.322 1.657 ( -1.870 -6.665 1.281) 7.040 1.657 ( 0.336 -6.601 1.281) 6.733 1.657 ( -0.336 6.601 1.281) 6.733 1.657 ( 1.870 6.665 1.281) 7.040 2.083 ( -1.451 -3.310 1.794) 4.035 2.083 ( 1.415 -3.306 1.794) 4.019 2.083 ( -1.415 3.306 1.794) 4.019 2.083 ( 1.451 3.310 1.794) 4.035 2.575 ( -1.657 -3.840 -3.597) 5.516 2.575 ( 0.829 -3.772 -3.597) 5.278 2.575 ( -0.829 3.772 -3.597) 5.278 2.575 ( 1.657 3.840 -3.597) 5.516 3.211 ( -5.098 -1.829 1.265) 5.562 3.211 ( -4.331 1.240 1.265) 4.679 3.211 ( 4.331 -1.239 1.265) 4.679 3.211 ( 5.098 1.829 1.265) 5.562 3.835 ( -5.703 -2.732 0.479) 6.342 3.835 ( -1.639 0.064 0.479) 1.708 3.835 ( 1.639 -0.064 0.479) 1.708 3.835 ( 5.703 2.732 0.479) 6.342 4.370 ( -1.726 -1.695 -0.655) 2.506 4.370 ( 1.126 -1.564 -0.655) 2.035 4.370 ( -1.126 1.564 -0.655) 2.035 4.370 ( 1.726 1.695 -0.655) 2.506 5.855 ( -3.046 -0.528 -0.341) 3.110 5.855 ( -3.024 0.495 -0.341) 3.083 5.855 ( 3.024 -0.495 -0.341) 3.083 5.855 ( 3.046 0.528 -0.341) 3.110 ======================= Grid point 182 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 0.000 0.000 9.413) 9.413 0.540 ( 0.000 0.000 -0.612) 0.612 0.612 ( 0.000 0.000 7.891) 7.891 0.711 ( 0.000 0.000 -2.642) 2.642 0.967 ( 0.000 0.000 4.475) 4.475 1.028 ( 0.000 0.000 1.275) 1.275 1.037 ( 0.000 0.000 0.727) 0.727 1.054 ( 0.000 0.000 -0.967) 0.967 1.506 ( 0.000 0.000 -2.451) 2.451 1.526 ( 0.000 0.000 -5.113) 5.113 1.722 ( 0.000 0.000 12.406) 12.406 1.751 ( 0.000 0.000 3.478) 3.478 1.814 ( 0.000 0.000 -2.051) 2.051 1.950 ( 0.000 0.000 1.245) 1.245 1.973 ( 0.000 0.000 -11.690) 11.690 1.976 ( 0.000 0.000 -0.919) 0.919 2.374 ( 0.000 0.000 5.518) 5.518 2.479 ( 0.000 0.000 -4.713) 4.713 2.649 ( 0.000 0.000 7.331) 7.331 2.830 ( 0.000 0.000 -10.237) 10.237 3.241 ( 0.000 0.000 1.360) 1.360 3.258 ( 0.000 0.000 -0.151) 0.151 3.580 ( 0.000 0.000 2.188) 2.188 3.604 ( 0.000 0.000 5.547) 5.547 3.619 ( 0.000 0.000 -1.665) 1.665 3.737 ( 0.000 0.000 -7.464) 7.464 4.376 ( 0.000 0.000 3.282) 3.282 4.445 ( 0.000 0.000 -3.421) 3.421 4.562 ( 0.000 0.000 0.813) 0.813 4.578 ( 0.000 0.000 -0.678) 0.678 4.787 ( 0.000 0.000 7.302) 7.302 4.916 ( 0.000 0.000 -5.414) 5.414 5.903 ( 0.000 0.000 2.109) 2.109 5.947 ( 0.000 0.000 -2.257) 2.257 6.318 ( 0.000 0.000 5.033) 5.033 6.411 ( 0.000 0.000 -4.068) 4.068 ======================= Grid point 183 (58/84) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 10.032 0.000 4.055) 10.820 0.588 ( 4.133 0.000 2.165) 4.666 0.639 ( 2.637 0.000 6.860) 7.349 0.731 ( 1.978 0.000 -2.788) 3.418 1.010 ( 4.010 0.000 2.773) 4.875 1.011 ( -2.556 0.000 0.886) 2.705 1.024 ( 0.906 0.000 2.757) 2.902 1.031 ( -2.259 0.000 -1.099) 2.512 1.449 ( -4.923 0.000 1.547) 5.161 1.522 ( -0.289 0.000 -6.305) 6.312 1.718 ( -2.788 0.000 3.192) 4.238 1.779 ( 5.385 0.000 11.710) 12.889 1.787 ( -2.865 0.000 -3.234) 4.320 1.856 ( -6.830 0.000 4.276) 8.058 1.939 ( -4.835 0.000 -4.439) 6.564 2.013 ( 3.771 0.000 -10.781) 11.421 2.346 ( -2.731 0.000 5.619) 6.248 2.455 ( -2.397 0.000 -4.921) 5.474 2.690 ( 3.918 0.000 7.027) 8.046 2.868 ( 3.205 0.000 -10.264) 10.753 3.272 ( 2.147 0.000 0.941) 2.344 3.277 ( 2.306 0.000 0.475) 2.354 3.556 ( -4.488 0.000 6.356) 7.781 3.586 ( 0.610 0.000 1.909) 2.004 3.620 ( 0.079 0.000 -1.408) 1.410 3.691 ( -4.445 0.000 -7.074) 8.354 4.334 ( -3.483 0.000 4.326) 5.553 4.418 ( -2.269 0.000 -3.750) 4.383 4.565 ( 0.264 0.000 0.712) 0.760 4.579 ( 0.061 0.000 -0.577) 0.580 4.654 ( -10.134 0.000 8.278) 13.085 4.793 ( -9.531 0.000 -5.675) 11.093 5.932 ( 2.791 0.000 2.578) 3.799 5.982 ( 2.742 0.000 -2.224) 3.530 6.290 ( 0.448 0.000 10.290) 10.300 6.486 ( 2.321 0.000 -9.324) 9.608 ======================= Grid point 184 (59/84) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 3.187 0.000 5.431) 6.297 0.710 ( 3.440 0.000 -0.696) 3.510 0.716 ( 4.765 0.000 4.511) 6.561 0.787 ( 3.323 0.000 -2.656) 4.254 0.940 ( -4.255 0.000 1.392) 4.477 0.968 ( -3.795 0.000 -1.408) 4.047 1.084 ( 6.504 0.000 6.551) 9.231 1.163 ( 9.939 0.000 -1.095) 9.999 1.344 ( -5.024 0.000 6.951) 8.576 1.518 ( -0.652 0.000 -9.226) 9.249 1.646 ( -6.964 0.000 1.657) 7.158 1.660 ( -5.526 0.000 -0.943) 5.606 1.763 ( -2.408 0.000 0.047) 2.409 1.815 ( -6.041 0.000 -4.871) 7.760 1.919 ( 7.935 0.000 9.815) 12.622 2.102 ( 3.820 0.000 -6.873) 7.863 2.274 ( -3.522 0.000 4.337) 5.587 2.385 ( -4.402 0.000 -5.513) 7.055 2.793 ( 5.930 0.000 5.519) 8.101 2.927 ( 1.693 0.000 -6.991) 7.193 3.303 ( 1.107 0.000 2.441) 2.680 3.336 ( 1.876 0.000 -0.921) 2.090 3.463 ( -2.986 0.000 5.342) 6.120 3.572 ( -6.482 0.000 -5.243) 8.338 3.601 ( 0.787 0.000 1.177) 1.416 3.621 ( -0.101 0.000 -0.716) 0.723 4.282 ( -0.747 0.000 5.170) 5.223 4.374 ( -2.112 0.000 -2.479) 3.256 4.487 ( -5.355 0.000 3.593) 6.449 4.572 ( 0.336 0.000 0.439) 0.553 4.579 ( -0.011 0.000 -0.302) 0.302 4.603 ( -8.497 0.000 -6.584) 10.749 5.999 ( 3.315 0.000 2.299) 4.034 6.033 ( 1.919 0.000 -0.616) 2.016 6.328 ( 2.702 0.000 6.978) 7.483 6.469 ( -3.185 0.000 -6.533) 7.268 ======================= Grid point 185 (60/84) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -2.065 0.000 2.979) 3.624 0.711 ( 2.065 0.000 2.979) 3.624 0.813 ( -3.646 0.000 1.434) 3.918 0.813 ( 3.646 0.000 1.434) 3.918 0.893 ( -2.534 0.000 -0.952) 2.707 0.893 ( 2.534 0.000 -0.952) 2.707 1.232 ( -6.723 0.000 7.348) 9.959 1.232 ( 6.723 0.000 7.348) 9.959 1.385 ( -11.159 0.000 -3.824) 11.796 1.385 ( 11.159 0.000 -3.824) 11.796 1.590 ( -2.343 0.000 -3.494) 4.207 1.590 ( 2.343 0.000 -3.494) 4.207 1.743 ( -0.844 0.000 -2.025) 2.194 1.743 ( 0.844 0.000 -2.025) 2.194 2.073 ( -6.396 0.000 6.163) 8.882 2.073 ( 6.396 0.000 6.163) 8.882 2.289 ( -4.561 0.000 -5.259) 6.962 2.289 ( 4.561 0.000 -5.259) 6.962 2.904 ( -4.093 0.000 0.920) 4.195 2.904 ( 4.093 0.000 0.920) 4.195 3.326 ( -1.651 0.000 0.367) 1.691 3.326 ( 1.651 0.000 0.367) 1.691 3.472 ( -3.003 0.000 -0.552) 3.054 3.472 ( 3.003 0.000 -0.552) 3.054 3.615 ( -0.504 0.000 0.221) 0.551 3.615 ( 0.504 0.000 0.221) 0.551 4.312 ( -3.310 0.000 3.435) 4.770 4.312 ( 3.310 0.000 3.435) 4.770 4.474 ( -3.717 0.000 -4.852) 6.113 4.474 ( 3.717 0.000 -4.852) 6.113 4.577 ( -0.199 0.000 0.069) 0.211 4.577 ( 0.199 0.000 0.069) 0.211 6.045 ( -0.927 0.000 1.220) 1.532 6.045 ( 0.927 0.000 1.220) 1.532 6.393 ( -3.769 0.000 -0.067) 3.770 6.393 ( 3.769 0.000 -0.067) 3.770 ======================= Grid point 189 (61/84) ======================= q-point: ( 0.00 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.000 -0.032 4.593) 4.593 0.414 ( 0.000 5.403 2.041) 5.776 0.845 ( 0.000 5.136 0.774) 5.194 0.884 ( 0.000 5.112 -2.971) 5.913 1.049 ( 0.000 14.951 6.890) 16.462 1.087 ( 0.000 14.080 2.455) 14.293 1.177 ( 0.000 9.527 2.396) 9.824 1.201 ( 0.000 11.604 -1.125) 11.659 1.418 ( 0.000 -3.857 3.287) 5.068 1.488 ( 0.000 -2.837 -5.851) 6.503 1.693 ( 0.000 -1.027 5.157) 5.258 1.747 ( 0.000 -0.429 2.298) 2.337 1.800 ( 0.000 -2.028 -1.798) 2.710 1.849 ( 0.000 -3.823 -7.003) 7.979 2.198 ( 0.000 12.380 -0.531) 12.392 2.251 ( 0.000 16.482 -6.475) 17.709 2.382 ( 0.000 0.963 4.942) 5.035 2.475 ( 0.000 -0.289 -4.039) 4.050 2.753 ( 0.000 10.761 4.297) 11.587 2.888 ( 0.000 5.522 -8.273) 9.947 3.167 ( 0.000 -7.157 2.637) 7.627 3.211 ( 0.000 -4.935 -1.432) 5.138 3.460 ( 0.000 -6.947 1.581) 7.125 3.477 ( 0.000 -7.477 -0.083) 7.477 3.784 ( 0.000 8.132 -0.593) 8.153 3.810 ( 0.000 4.509 -3.150) 5.501 4.362 ( 0.000 -1.281 2.717) 3.004 4.421 ( 0.000 -3.448 -2.692) 4.374 4.452 ( 0.000 -7.571 0.987) 7.635 4.473 ( 0.000 -8.276 -0.961) 8.331 4.839 ( 0.000 2.646 6.345) 6.874 4.956 ( 0.000 1.726 -5.033) 5.321 5.901 ( 0.000 -0.279 1.936) 1.956 5.942 ( 0.000 -0.616 -2.146) 2.232 6.228 ( 0.000 -8.185 3.380) 8.856 6.266 ( 0.000 -12.060 0.428) 12.067 ======================= Grid point 190 (62/84) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 7.392 -0.983 7.390) 10.499 0.561 ( 10.123 4.698 -2.127) 11.361 0.865 ( 0.471 7.560 2.147) 7.873 0.901 ( 2.561 4.899 -2.313) 5.992 1.033 ( -1.192 10.687 3.404) 11.280 1.058 ( -2.302 11.429 1.430) 11.746 1.190 ( 1.528 13.332 3.363) 13.834 1.211 ( 0.766 12.270 0.374) 12.299 1.397 ( -2.068 -2.364 3.468) 4.679 1.490 ( 0.267 -2.630 -6.921) 7.409 1.691 ( -0.505 -1.832 5.200) 5.536 1.720 ( -2.527 -0.145 2.850) 3.812 1.769 ( -2.715 -1.867 -2.297) 4.017 1.831 ( -1.916 -3.774 -6.149) 7.465 2.171 ( -3.165 14.755 -1.742) 15.191 2.197 ( -3.170 12.525 -3.725) 13.446 2.358 ( -2.193 1.633 4.802) 5.526 2.453 ( -2.075 0.121 -4.273) 4.752 2.786 ( 3.161 9.366 4.737) 10.962 2.924 ( 2.868 5.085 -8.264) 10.118 3.196 ( 2.640 -7.549 1.938) 8.228 3.225 ( 1.354 -5.223 -0.685) 5.439 3.436 ( -2.434 -6.380 2.304) 7.207 3.466 ( -1.262 -7.760 -0.695) 7.893 3.764 ( -1.699 8.194 -0.306) 8.374 3.787 ( -2.196 5.326 -2.500) 6.280 4.298 ( -4.784 -4.221 3.916) 7.486 4.369 ( -4.018 -5.740 -2.736) 7.522 4.460 ( 0.460 -5.983 1.472) 6.179 4.488 ( 0.311 -4.859 -1.351) 5.053 4.741 ( -7.343 3.934 5.932) 10.227 4.847 ( -8.353 2.613 -4.327) 9.763 5.928 ( 2.578 -0.436 2.343) 3.510 5.975 ( 2.542 -0.687 -2.208) 3.437 6.208 ( 1.331 -7.507 8.562) 11.465 6.360 ( 3.756 -11.186 -6.336) 13.393 ======================= Grid point 191 (63/84) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 7.810 0.677 6.834) 10.400 0.729 ( 5.053 3.711 -2.464) 6.736 0.870 ( 0.680 8.758 4.162) 9.721 0.934 ( -0.114 9.266 -2.320) 9.552 1.013 ( -1.643 7.566 1.207) 7.836 1.028 ( -0.354 6.770 -0.077) 6.779 1.221 ( 2.500 12.126 4.117) 13.048 1.279 ( 6.384 11.457 -0.104) 13.115 1.348 ( -2.344 0.993 4.891) 5.514 1.503 ( 0.821 -1.212 -8.947) 9.066 1.635 ( -5.955 -0.075 1.907) 6.253 1.650 ( -3.386 -0.450 0.138) 3.418 1.731 ( -0.858 -2.075 -0.013) 2.245 1.773 ( -3.376 -1.831 -3.881) 5.460 2.103 ( -1.258 12.233 2.392) 12.528 2.171 ( -0.791 5.363 -2.578) 6.003 2.313 ( -1.430 4.384 2.515) 5.253 2.397 ( -3.309 1.659 -4.612) 5.914 2.869 ( 4.685 6.764 4.320) 9.293 2.974 ( 1.399 3.865 -5.449) 6.825 3.254 ( 2.422 -6.341 1.132) 6.882 3.264 ( 2.644 -6.793 0.077) 7.290 3.367 ( -3.837 -5.127 2.653) 6.932 3.413 ( -4.090 -8.011 -1.738) 9.161 3.732 ( -1.087 7.335 -0.022) 7.415 3.741 ( -1.734 6.447 -0.868) 6.732 4.228 ( -1.391 -5.524 4.315) 7.146 4.294 ( -3.163 -7.302 -1.351) 8.072 4.454 ( -0.839 -2.150 0.193) 2.316 4.480 ( -1.025 -3.528 -1.724) 4.058 4.631 ( -2.971 2.996 2.306) 4.809 4.690 ( -6.260 3.388 -3.382) 7.881 5.989 ( 2.993 -1.024 2.112) 3.803 6.021 ( 1.665 -1.196 -0.607) 2.138 6.259 ( 3.072 -6.508 5.669) 9.161 6.377 ( -1.601 -8.658 -5.456) 10.358 ======================= Grid point 192 (64/84) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -3.199 3.390 3.322) 5.724 0.744 ( 3.199 3.390 3.322) 5.724 0.907 ( -2.684 7.495 1.847) 8.172 0.907 ( 2.684 7.495 1.847) 8.172 1.002 ( -1.626 9.277 -1.413) 9.524 1.002 ( 1.626 9.277 -1.413) 9.524 1.294 ( -3.536 5.769 5.088) 8.466 1.294 ( 3.536 5.769 5.088) 8.466 1.439 ( -8.072 5.373 -3.652) 10.362 1.439 ( 8.072 5.373 -3.652) 10.362 1.583 ( -2.374 -0.265 -2.752) 3.644 1.583 ( 2.374 -0.265 -2.752) 3.644 1.726 ( -0.846 -1.127 -1.160) 1.825 1.726 ( 0.846 -1.127 -1.160) 1.825 2.130 ( -2.862 4.935 3.095) 6.490 2.130 ( 2.862 4.935 3.095) 6.490 2.331 ( -2.831 4.412 -3.433) 6.266 2.331 ( 2.831 4.412 -3.433) 6.266 2.956 ( -3.249 4.303 0.848) 5.458 2.956 ( 3.249 4.303 0.848) 5.458 3.300 ( -1.888 -2.922 0.495) 3.514 3.300 ( 1.888 -2.922 0.495) 3.514 3.328 ( -3.013 -9.699 -0.429) 10.165 3.328 ( 3.013 -9.699 -0.429) 10.165 3.724 ( -0.142 6.585 -0.053) 6.587 3.724 ( 0.142 6.585 -0.053) 6.587 4.240 ( -2.103 -6.688 1.844) 7.250 4.240 ( 2.103 -6.688 1.844) 7.250 4.453 ( -1.099 -1.274 -2.193) 2.763 4.453 ( 1.099 -1.274 -2.193) 2.763 4.615 ( -1.255 2.297 -0.533) 2.671 4.615 ( 1.255 2.297 -0.533) 2.671 6.031 ( -0.868 -1.428 1.126) 2.015 6.031 ( 0.868 -1.428 1.126) 2.015 6.323 ( -3.200 -6.724 -0.320) 7.453 6.323 ( 3.200 -6.724 -0.320) 7.453 ======================= Grid point 196 (65/84) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 12.011 0.605) 12.027 0.586 ( 0.000 10.486 -2.982) 10.902 0.938 ( 0.000 6.034 -1.125) 6.137 0.948 ( 0.000 3.930 -2.367) 4.588 1.311 ( 0.000 5.624 3.937) 6.865 1.352 ( 0.000 8.860 1.844) 9.050 1.365 ( 0.000 4.680 -0.184) 4.684 1.367 ( 0.000 4.622 1.010) 4.731 1.470 ( 0.000 12.755 0.672) 12.772 1.515 ( 0.000 9.269 -2.317) 9.554 1.680 ( 0.000 0.023 3.456) 3.456 1.735 ( 0.000 -0.502 -0.477) 0.692 1.747 ( 0.000 -2.995 0.802) 3.101 1.810 ( 0.000 -0.140 -5.421) 5.423 2.366 ( 0.000 2.357 2.526) 3.455 2.411 ( 0.000 0.933 -2.009) 2.215 2.452 ( 0.000 8.075 1.756) 8.264 2.490 ( 0.000 2.893 -1.653) 3.332 2.953 ( 0.000 3.264 1.611) 3.640 3.003 ( 0.000 3.765 -3.145) 4.906 3.005 ( 0.000 -5.503 2.886) 6.214 3.078 ( 0.000 -6.821 -3.488) 7.661 3.333 ( 0.000 -6.109 -0.595) 6.138 3.335 ( 0.000 -7.110 -0.898) 7.166 3.864 ( 0.000 0.670 0.349) 0.755 3.882 ( 0.000 0.980 -1.360) 1.676 4.265 ( 0.000 -8.215 2.678) 8.641 4.333 ( 0.000 -2.321 -3.674) 4.346 4.344 ( 0.000 -2.970 1.121) 3.174 4.391 ( 0.000 -1.969 -2.725) 3.362 4.832 ( 0.000 -3.863 4.910) 6.248 4.922 ( 0.000 -5.695 -3.694) 6.788 5.885 ( 0.000 -1.648 1.202) 2.040 5.911 ( 0.000 -3.210 -1.335) 3.477 6.064 ( 0.000 -7.058 2.411) 7.459 6.072 ( 0.000 -5.911 1.039) 6.001 ======================= Grid point 197 (66/84) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 4.530 9.419 5.525) 11.822 0.697 ( 7.598 8.069 -6.617) 12.909 0.964 ( 1.817 5.347 0.233) 5.652 0.982 ( 3.619 5.197 -1.991) 6.638 1.254 ( -4.745 7.997 4.450) 10.309 1.298 ( -2.732 9.786 0.655) 10.181 1.368 ( 0.022 3.459 -0.380) 3.480 1.397 ( 0.534 -0.161 -2.942) 2.995 1.478 ( 1.471 13.508 2.130) 13.754 1.525 ( 0.333 9.066 -1.739) 9.237 1.678 ( -0.362 0.966 4.636) 4.749 1.722 ( -1.462 -1.475 0.203) 2.086 1.726 ( -1.896 -0.107 0.089) 1.901 1.799 ( -0.822 0.932 -5.792) 5.924 2.327 ( -3.381 2.665 1.863) 4.691 2.364 ( -4.032 2.733 -1.886) 5.223 2.449 ( -0.312 8.059 1.751) 8.253 2.486 ( -0.442 3.949 -1.606) 4.285 2.952 ( -0.040 0.859 2.312) 2.467 3.002 ( 0.046 0.345 -1.638) 1.674 3.039 ( 2.760 -4.416 1.228) 5.350 3.096 ( 1.875 -4.988 -3.024) 6.127 3.316 ( -1.434 -6.516 0.079) 6.672 3.330 ( -0.947 -5.998 -1.285) 6.206 3.853 ( -0.969 1.430 0.650) 1.845 3.877 ( -0.634 2.261 -1.706) 2.902 4.182 ( -5.668 -6.435 2.573) 8.953 4.239 ( -6.095 -5.386 -3.163) 8.728 4.383 ( 2.102 -2.344 2.025) 3.743 4.432 ( 1.591 -1.731 -2.774) 3.637 4.760 ( -5.922 -2.259 4.625) 7.846 4.836 ( -6.700 -4.090 -2.730) 8.311 5.911 ( 2.234 -1.556 1.668) 3.193 5.950 ( 2.717 -2.353 -2.229) 4.230 6.060 ( 1.586 -6.273 5.048) 8.206 6.141 ( 3.695 -9.595 -2.774) 10.649 ======================= Grid point 198 (67/84) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 8.067 5.949 6.586) 11.993 0.825 ( 4.060 5.412 -4.524) 8.139 1.007 ( 2.153 6.636 2.910) 7.559 1.063 ( 3.665 5.186 -3.518) 7.259 1.154 ( -4.397 7.410 4.268) 9.616 1.241 ( -3.131 10.111 -3.643) 11.194 1.374 ( 0.871 2.561 0.673) 2.788 1.402 ( 0.083 1.490 -0.728) 1.660 1.515 ( 1.649 9.563 -0.276) 9.708 1.533 ( 1.238 5.854 -2.527) 6.495 1.642 ( -2.823 1.108 1.750) 3.501 1.668 ( -3.374 2.187 -0.794) 4.099 1.719 ( 0.948 2.487 1.827) 3.228 1.777 ( -1.487 3.263 -3.780) 5.210 2.255 ( -3.098 3.739 1.099) 4.979 2.278 ( -3.885 4.563 -1.037) 6.082 2.445 ( 0.070 8.541 1.113) 8.614 2.472 ( -0.918 5.990 -1.212) 6.180 2.955 ( 0.502 -3.067 2.141) 3.774 2.995 ( -0.787 -4.208 -1.434) 4.515 3.111 ( 4.131 -2.628 1.261) 5.056 3.146 ( 2.807 -4.110 -1.654) 5.245 3.274 ( -2.691 -5.591 0.449) 6.221 3.289 ( -3.223 -4.503 -0.916) 5.613 3.832 ( -0.898 2.982 0.641) 3.179 3.852 ( -1.682 4.482 -1.475) 5.009 4.095 ( -2.197 -7.189 2.685) 7.983 4.139 ( -3.572 -7.670 -1.597) 8.610 4.412 ( 1.012 -1.739 1.154) 2.320 4.445 ( -0.217 -1.200 -1.744) 2.128 4.655 ( -3.565 -0.835 2.665) 4.528 4.706 ( -5.522 -1.878 -2.189) 6.230 5.960 ( 2.319 -1.989 1.665) 3.479 5.990 ( 1.104 -2.011 -0.862) 2.451 6.113 ( 3.048 -7.680 3.071) 8.815 6.185 ( 0.441 -9.914 -3.508) 10.525 ======================= Grid point 199 (68/84) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -4.036 4.893 2.889) 6.970 0.828 ( 4.036 4.893 2.889) 6.970 1.052 ( -2.752 7.263 2.344) 8.113 1.052 ( 2.752 7.263 2.344) 8.113 1.167 ( -3.946 6.765 -3.854) 8.728 1.167 ( 3.946 6.765 -3.854) 8.728 1.396 ( -0.851 3.353 0.305) 3.473 1.396 ( 0.851 3.353 0.305) 3.473 1.548 ( -1.306 3.626 -1.463) 4.123 1.548 ( 1.306 3.626 -1.463) 4.123 1.613 ( -1.319 3.931 -0.859) 4.234 1.613 ( 1.319 3.931 -0.859) 4.234 1.744 ( -1.540 4.534 -0.588) 4.824 1.744 ( 1.540 4.534 -0.588) 4.824 2.228 ( -0.685 4.644 0.271) 4.702 2.228 ( 0.685 4.644 0.271) 4.702 2.454 ( -0.733 7.840 -0.135) 7.876 2.454 ( 0.733 7.840 -0.135) 7.876 2.973 ( -1.179 -5.462 0.428) 5.604 2.973 ( 1.179 -5.462 0.428) 5.604 3.189 ( -1.443 -2.275 -0.211) 2.702 3.189 ( 1.443 -2.275 -0.211) 2.702 3.224 ( -0.173 -4.888 0.165) 4.893 3.224 ( 0.173 -4.888 0.165) 4.893 3.827 ( -0.544 4.091 -0.201) 4.132 3.827 ( 0.544 4.091 -0.201) 4.132 4.091 ( -1.307 -8.014 0.655) 8.146 4.091 ( 1.307 -8.014 0.655) 8.146 4.431 ( -0.913 -1.180 -0.283) 1.518 4.431 ( 0.913 -1.180 -0.283) 1.518 4.633 ( -1.416 -0.738 -0.349) 1.634 4.633 ( 1.416 -0.738 -0.349) 1.634 5.993 ( -0.805 -2.344 0.829) 2.613 5.993 ( 0.805 -2.344 0.829) 2.613 6.166 ( -2.038 -8.648 -0.804) 8.922 6.166 ( 2.038 -8.648 -0.804) 8.922 ======================= Grid point 203 (69/84) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 13.595 -3.528) 14.045 0.789 ( 0.000 10.265 -2.915) 10.671 1.045 ( 0.000 5.772 -0.264) 5.778 1.065 ( 0.000 6.558 -2.041) 6.869 1.310 ( 0.000 -2.476 0.816) 2.607 1.343 ( 0.000 -1.670 -1.694) 2.379 1.453 ( 0.000 3.616 4.231) 5.566 1.535 ( 0.000 4.166 -3.041) 5.158 1.610 ( 0.000 0.167 1.016) 1.029 1.630 ( 0.000 0.547 -0.565) 0.787 1.722 ( 0.000 1.671 3.160) 3.575 1.753 ( 0.000 1.806 -0.831) 1.988 1.785 ( 0.000 11.085 2.884) 11.454 1.871 ( 0.000 6.357 -3.799) 7.406 2.355 ( 0.000 -5.791 0.532) 5.816 2.362 ( 0.000 -2.287 0.207) 2.296 2.551 ( 0.000 2.414 1.310) 2.747 2.582 ( 0.000 3.256 -1.997) 3.820 2.806 ( 0.000 -8.523 4.310) 9.550 2.874 ( 0.000 -8.627 -2.056) 8.869 3.007 ( 0.000 -3.042 6.332) 7.025 3.122 ( 0.000 4.019 -2.073) 4.523 3.205 ( 0.000 -5.627 -1.718) 5.884 3.255 ( 0.000 -1.220 -3.759) 3.952 3.835 ( 0.000 -4.214 1.150) 4.368 3.841 ( 0.000 -2.371 0.813) 2.507 4.143 ( 0.000 -4.500 5.979) 7.483 4.283 ( 0.000 -2.196 -4.549) 5.051 4.346 ( 0.000 1.086 -3.368) 3.539 4.362 ( 0.000 -1.101 -2.075) 2.349 4.696 ( 0.000 -9.476 2.801) 9.881 4.753 ( 0.000 -10.732 -2.792) 11.089 5.829 ( 0.000 -4.039 0.487) 4.068 5.839 ( 0.000 -2.557 -0.446) 2.596 5.999 ( 0.000 -0.833 1.767) 1.953 6.020 ( 0.000 -0.688 -0.428) 0.811 ======================= Grid point 204 (70/84) ======================= q-point: ( 0.17 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 1.175 12.162 0.581) 12.232 0.850 ( 3.489 7.491 -6.109) 10.277 1.075 ( 2.614 5.888 0.568) 6.467 1.097 ( 2.721 5.913 -1.603) 6.704 1.306 ( -0.587 -1.085 0.821) 1.482 1.343 ( 0.069 -1.401 -2.329) 2.719 1.423 ( -2.130 3.989 3.433) 5.677 1.499 ( -3.126 4.244 -3.668) 6.422 1.603 ( -0.647 0.450 0.864) 1.169 1.614 ( -1.245 0.742 -0.084) 1.452 1.706 ( -1.117 1.347 2.901) 3.388 1.757 ( -0.355 2.499 -2.187) 3.340 1.808 ( 2.068 10.210 3.825) 11.097 1.888 ( 1.069 6.970 -3.483) 7.865 2.335 ( -1.780 -3.335 0.517) 3.815 2.344 ( -1.605 -2.331 -0.055) 2.831 2.558 ( 0.485 2.022 1.705) 2.689 2.586 ( 0.503 4.306 -0.941) 4.436 2.803 ( -0.263 -8.893 3.418) 9.531 2.867 ( -0.756 -8.252 -2.294) 8.598 3.026 ( 1.719 -3.399 5.447) 6.647 3.125 ( 0.447 3.468 -1.800) 3.933 3.194 ( -1.053 -5.092 -0.570) 5.231 3.255 ( -0.139 -1.438 -3.905) 4.164 3.841 ( 0.494 -2.604 1.367) 2.982 3.850 ( 0.936 -3.206 0.553) 3.385 4.083 ( -4.887 -3.647 4.250) 7.432 4.195 ( -7.328 -0.381 -6.415) 9.747 4.353 ( 1.647 -1.046 1.763) 2.629 4.405 ( 1.578 -1.326 -3.225) 3.828 4.659 ( -3.173 -7.576 2.437) 8.568 4.702 ( -4.068 -8.972 -1.658) 9.990 5.864 ( 2.182 -2.942 0.202) 3.668 5.874 ( 3.559 -4.556 -0.823) 5.840 5.995 ( -0.234 -1.224 1.962) 2.324 6.027 ( 0.512 -2.672 -1.010) 2.902 ======================= Grid point 205 (71/84) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 4.458 8.162 2.239) 9.566 0.915 ( 2.389 3.583 -4.467) 6.205 1.128 ( 2.336 5.447 1.431) 6.097 1.156 ( 2.909 4.450 -1.921) 5.653 1.273 ( -2.598 4.219 1.856) 5.291 1.332 ( -2.103 0.635 -3.435) 4.077 1.407 ( 0.919 1.520 0.396) 1.820 1.443 ( -1.509 3.026 -2.698) 4.326 1.584 ( -1.069 0.301 1.118) 1.576 1.590 ( -1.059 0.827 0.400) 1.402 1.691 ( -0.112 3.218 1.566) 3.580 1.737 ( -1.431 4.075 -2.803) 5.149 1.849 ( 1.699 8.465 2.052) 8.874 1.895 ( -0.516 7.045 -2.391) 7.458 2.299 ( -1.408 -0.246 0.272) 1.455 2.309 ( -1.597 -0.622 -0.456) 1.774 2.569 ( 0.689 2.366 3.258) 4.085 2.596 ( 0.156 5.257 1.400) 5.443 2.800 ( 0.106 -8.904 0.743) 8.936 2.844 ( -1.491 -7.750 -2.705) 8.343 3.069 ( 2.414 -3.751 3.491) 5.665 3.145 ( 1.360 0.975 -3.097) 3.520 3.166 ( -1.402 -3.125 2.973) 4.535 3.241 ( -1.418 -1.116 -3.355) 3.810 3.855 ( 1.032 -0.586 1.541) 1.945 3.876 ( 1.474 -2.300 -0.311) 2.750 3.984 ( -4.220 -3.783 2.262) 6.102 4.044 ( -6.655 -1.540 -3.514) 7.682 4.383 ( 1.203 -1.506 1.487) 2.435 4.417 ( -0.242 -1.776 -1.598) 2.401 4.600 ( -2.091 -4.551 1.396) 5.200 4.625 ( -3.085 -5.915 -1.059) 6.755 5.911 ( 2.198 -3.027 0.875) 3.842 5.937 ( 2.043 -3.862 -1.673) 4.678 5.995 ( 0.423 -3.864 1.694) 4.240 6.032 ( -0.232 -5.544 -1.705) 5.805 ======================= Grid point 206 (72/84) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -2.502 3.886 0.329) 4.633 0.917 ( 2.502 3.886 0.329) 4.633 1.174 ( -2.040 4.755 0.121) 5.176 1.174 ( 2.040 4.755 0.121) 5.176 1.265 ( -3.174 4.261 -1.725) 5.586 1.265 ( 3.174 4.261 -1.725) 5.586 1.431 ( -0.698 0.928 -1.423) 1.836 1.431 ( 0.698 0.928 -1.423) 1.836 1.574 ( -0.243 0.530 0.994) 1.152 1.574 ( 0.243 0.530 0.994) 1.152 1.706 ( -1.436 4.745 -1.190) 5.098 1.706 ( 1.436 4.745 -1.190) 5.098 1.876 ( -1.128 7.183 -0.544) 7.292 1.876 ( 1.128 7.183 -0.544) 7.292 2.288 ( -0.327 0.834 -0.316) 0.950 2.288 ( 0.327 0.834 -0.316) 0.950 2.587 ( -0.930 3.938 3.635) 5.440 2.587 ( 0.930 3.938 3.635) 5.440 2.814 ( -1.268 -7.964 -2.008) 8.311 2.814 ( 1.268 -7.964 -2.008) 8.311 3.118 ( -2.399 -3.654 1.695) 4.688 3.118 ( 2.399 -3.654 1.695) 4.688 3.197 ( -2.672 0.214 -1.487) 3.066 3.197 ( 2.672 0.214 -1.487) 3.066 3.884 ( -1.430 1.615 0.282) 2.175 3.884 ( 1.430 1.615 0.282) 2.175 3.952 ( -2.073 -5.850 -0.018) 6.207 3.952 ( 2.073 -5.850 -0.018) 6.207 4.404 ( -0.927 -1.695 0.149) 1.938 4.404 ( 0.927 -1.695 0.149) 1.938 4.586 ( -0.723 -3.887 -0.173) 3.957 4.586 ( 0.723 -3.887 -0.173) 3.957 5.945 ( -0.939 -2.596 0.368) 2.785 5.945 ( 0.939 -2.596 0.368) 2.785 6.016 ( -1.243 -6.522 -0.938) 6.705 6.016 ( 1.243 -6.522 -0.938) 6.705 ======================= Grid point 210 (73/84) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 5.810 0.299) 5.818 1.000 ( 0.000 6.257 -3.628) 7.233 1.158 ( 0.000 5.109 -0.581) 5.142 1.158 ( 0.000 2.451 -0.652) 2.536 1.256 ( 0.000 -1.988 2.945) 3.553 1.321 ( 0.000 1.067 -3.550) 3.707 1.490 ( 0.000 0.585 2.802) 2.862 1.527 ( 0.000 -2.814 -0.690) 2.897 1.620 ( 0.000 0.836 0.053) 0.837 1.625 ( 0.000 -0.007 -0.431) 0.431 1.779 ( 0.000 0.905 0.726) 1.160 1.791 ( 0.000 4.006 -0.112) 4.007 1.977 ( 0.000 7.852 1.437) 7.982 1.986 ( 0.000 4.932 0.402) 4.949 2.214 ( 0.000 -7.388 1.435) 7.526 2.276 ( 0.000 -6.410 -3.870) 7.488 2.551 ( 0.000 -4.554 0.094) 4.555 2.565 ( 0.000 -1.074 -0.846) 1.367 2.655 ( 0.000 -7.523 4.885) 8.969 2.750 ( 0.000 -5.331 -4.063) 6.702 2.941 ( 0.000 -1.971 7.638) 7.888 3.096 ( 0.000 -3.472 -7.256) 8.044 3.229 ( 0.000 4.707 1.898) 5.075 3.266 ( 0.000 1.564 -1.647) 2.271 3.771 ( 0.000 -1.628 3.059) 3.465 3.812 ( 0.000 0.372 -0.178) 0.413 4.073 ( 0.000 -3.318 7.819) 8.493 4.241 ( 0.000 -2.218 -5.036) 5.502 4.342 ( 0.000 -1.214 -1.508) 1.936 4.347 ( 0.000 -1.570 -4.587) 4.848 4.506 ( 0.000 -9.180 1.531) 9.307 4.547 ( 0.000 -9.627 -2.591) 9.970 5.773 ( 0.000 -1.878 1.055) 2.154 5.797 ( 0.000 -1.805 -1.256) 2.199 5.997 ( 0.000 0.251 1.249) 1.273 6.016 ( 0.000 -0.047 -0.582) 0.584 ======================= Grid point 211 (74/84) ======================= q-point: ( 0.17 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -0.104 4.322 -0.592) 4.364 0.983 ( -1.333 5.577 -3.239) 6.586 1.168 ( 1.190 2.695 0.365) 2.969 1.180 ( 1.706 2.506 -0.653) 3.101 1.274 ( 1.771 -0.131 3.257) 3.710 1.348 ( 2.325 2.127 -3.991) 5.085 1.471 ( -1.810 1.205 2.176) 3.076 1.506 ( -1.896 -1.687 -1.009) 2.731 1.611 ( -0.560 0.633 0.634) 1.056 1.622 ( -0.561 0.322 -0.251) 0.694 1.748 ( -1.263 2.109 2.452) 3.472 1.810 ( 0.366 2.725 -3.164) 4.192 1.976 ( 0.435 6.673 2.492) 7.136 2.005 ( 0.831 4.833 -0.231) 4.910 2.217 ( 0.298 -6.722 1.254) 6.845 2.271 ( -0.406 -5.763 -3.601) 6.807 2.536 ( -0.147 -3.257 3.334) 4.663 2.602 ( 1.891 -1.712 -2.208) 3.373 2.645 ( -0.462 -7.647 3.775) 8.541 2.743 ( -0.732 -5.721 -4.490) 7.309 2.968 ( 2.609 -1.219 7.028) 7.595 3.106 ( 1.023 -2.368 -6.343) 6.848 3.218 ( -1.007 4.325 2.265) 4.985 3.261 ( -0.572 1.510 -1.890) 2.486 3.783 ( 1.198 -1.805 2.652) 3.424 3.816 ( 0.388 -0.073 0.139) 0.418 4.027 ( -3.984 -2.622 6.389) 7.973 4.182 ( -6.020 -1.391 -7.443) 9.674 4.331 ( 0.633 -1.495 0.824) 1.821 4.370 ( 0.742 -2.484 -2.828) 3.837 4.502 ( -0.290 -7.773 0.902) 7.831 4.528 ( -1.449 -8.049 -1.501) 8.315 5.801 ( 2.378 -2.670 0.290) 3.587 5.815 ( 1.677 -2.242 -0.912) 2.945 5.984 ( -1.268 -0.253 1.018) 1.646 6.000 ( -1.475 -0.730 -0.562) 1.739 ======================= Grid point 212 (75/84) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.211 1.020 -1.748) 2.035 0.963 ( -0.472 2.998 -2.479) 3.919 1.199 ( 1.752 1.749 1.130) 2.721 1.218 ( 1.695 1.293 -0.397) 2.169 1.316 ( 2.048 2.865 3.488) 4.957 1.390 ( 0.292 4.104 -3.165) 5.191 1.429 ( -0.894 0.748 1.329) 1.768 1.469 ( -1.492 0.886 -1.965) 2.621 1.597 ( -0.790 0.955 1.097) 1.655 1.605 ( -0.890 0.735 0.262) 1.184 1.743 ( 0.806 1.849 1.540) 2.537 1.803 ( -1.021 2.320 -3.841) 4.602 1.985 ( 0.292 5.545 1.813) 5.841 2.007 ( -0.565 4.442 -0.259) 4.485 2.228 ( 0.792 -5.317 0.578) 5.407 2.261 ( -0.609 -4.715 -2.558) 5.399 2.548 ( 1.097 -2.733 5.588) 6.316 2.601 ( -1.323 -4.481 4.419) 6.431 2.666 ( 1.728 -4.934 -3.824) 6.477 2.721 ( -1.362 -6.158 -4.944) 8.014 3.041 ( 4.295 0.981 5.087) 6.730 3.134 ( 1.487 0.814 -3.703) 4.073 3.193 ( -1.241 2.861 2.221) 3.828 3.240 ( -1.558 1.206 -2.020) 2.822 3.818 ( 2.100 -2.436 1.488) 3.543 3.828 ( 1.044 -1.159 0.668) 1.697 3.939 ( -4.167 -1.712 3.681) 5.818 4.033 ( -7.679 -0.832 -5.038) 9.222 4.351 ( 1.078 -1.718 0.914) 2.224 4.376 ( -0.078 -2.291 -1.285) 2.628 4.498 ( -0.128 -5.699 0.034) 5.700 4.505 ( -0.737 -5.692 -0.535) 5.765 5.850 ( 2.407 -3.058 0.119) 3.894 5.862 ( 2.602 -3.241 -1.052) 4.287 5.950 ( -2.009 -1.489 0.459) 2.542 5.961 ( -2.273 -2.326 -0.561) 3.300 ======================= Grid point 213 (76/84) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.136 0.296 -2.155) 2.179 0.959 ( 0.136 0.296 -2.155) 2.179 1.229 ( -0.779 0.822 0.657) 1.309 1.229 ( 0.779 0.822 0.657) 1.309 1.354 ( -1.974 4.721 2.044) 5.510 1.354 ( 1.974 4.721 2.044) 5.510 1.446 ( -0.983 1.479 -2.283) 2.893 1.446 ( 0.983 1.479 -2.283) 2.893 1.591 ( -0.369 1.143 0.891) 1.495 1.591 ( 0.369 1.143 0.891) 1.495 1.773 ( -1.798 1.764 -1.494) 2.929 1.773 ( 1.798 1.764 -1.494) 2.929 1.993 ( -0.600 4.911 0.435) 4.966 1.993 ( 0.600 4.911 0.435) 4.966 2.246 ( -0.899 -4.456 -0.845) 4.623 2.246 ( 0.899 -4.456 -0.845) 4.623 2.573 ( -1.332 -3.621 5.492) 6.712 2.573 ( 1.332 -3.621 5.492) 6.712 2.695 ( -1.217 -5.587 -4.686) 7.393 2.695 ( 1.217 -5.587 -4.686) 7.393 3.122 ( -3.120 3.464 2.588) 5.332 3.122 ( 3.120 3.464 2.588) 5.332 3.200 ( -2.004 0.572 -1.717) 2.700 3.200 ( 2.004 0.572 -1.717) 2.700 3.851 ( -1.180 -3.053 1.258) 3.506 3.851 ( 1.180 -3.053 1.258) 3.506 3.909 ( -3.583 -0.402 -0.826) 3.699 3.909 ( 3.583 -0.402 -0.826) 3.699 4.369 ( -0.630 -1.696 -0.102) 1.812 4.369 ( 0.630 -1.696 -0.102) 1.812 4.497 ( -0.103 -4.883 -0.251) 4.891 4.497 ( 0.103 -4.883 -0.251) 4.891 5.897 ( -1.367 -2.293 0.032) 2.670 5.897 ( 1.367 -2.293 0.032) 2.670 5.918 ( -1.183 -3.708 -0.705) 3.956 5.918 ( 1.183 -3.708 -0.705) 3.956 ======================= Grid point 217 (77/84) ======================= q-point: ( 0.00 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.000 -0.429 -0.104) 0.442 1.000 ( 0.000 -2.696 -1.067) 2.899 1.157 ( 0.000 -3.816 3.028) 4.871 1.185 ( 0.000 -1.654 -0.025) 1.654 1.313 ( 0.000 5.134 0.759) 5.190 1.363 ( 0.000 1.669 -3.862) 4.208 1.492 ( 0.000 0.731 1.036) 1.268 1.507 ( 0.000 1.778 -0.178) 1.787 1.632 ( 0.000 0.517 0.299) 0.597 1.634 ( 0.000 0.543 0.284) 0.613 1.789 ( 0.000 0.352 3.409) 3.427 1.847 ( 0.000 1.207 -1.970) 2.310 2.024 ( 0.000 -2.655 5.009) 5.669 2.078 ( 0.000 4.398 2.898) 5.267 2.143 ( 0.000 -5.843 -3.399) 6.760 2.178 ( 0.000 3.824 -2.782) 4.729 2.482 ( 0.000 -2.053 0.841) 2.219 2.507 ( 0.000 -5.317 1.749) 5.598 2.541 ( 0.000 -2.324 -1.231) 2.630 2.636 ( 0.000 -6.234 -6.179) 8.777 2.941 ( 0.000 1.408 5.026) 5.219 3.037 ( 0.000 -2.880 -4.271) 5.151 3.295 ( 0.000 1.173 -0.194) 1.189 3.297 ( 0.000 1.864 -0.530) 1.938 3.787 ( 0.000 3.157 5.704) 6.519 3.869 ( 0.000 4.702 0.311) 4.712 4.008 ( 0.000 -2.894 5.135) 5.895 4.184 ( 0.000 -4.594 -8.459) 9.626 4.285 ( 0.000 -3.498 -0.553) 3.541 4.305 ( 0.000 -2.819 -1.479) 3.183 4.378 ( 0.000 -3.320 0.922) 3.446 4.412 ( 0.000 -4.322 -2.244) 4.870 5.751 ( 0.000 -0.549 0.644) 0.846 5.768 ( 0.000 -1.267 -0.969) 1.595 6.003 ( 0.000 0.296 0.710) 0.769 6.013 ( 0.000 -0.206 -0.319) 0.379 ======================= Grid point 218 (78/84) ======================= q-point: ( 0.17 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -0.942 0.145 -0.041) 0.954 0.995 ( -0.734 -1.315 -1.366) 2.033 1.153 ( -0.131 -4.530 2.962) 5.413 1.189 ( 0.205 -3.076 -0.467) 3.118 1.335 ( 2.274 4.850 1.498) 5.563 1.390 ( 2.561 1.705 -3.558) 4.704 1.489 ( -0.207 2.180 1.457) 2.630 1.515 ( 0.658 2.587 -0.786) 2.783 1.621 ( -0.791 0.299 0.521) 0.994 1.627 ( -0.773 0.094 -0.015) 0.779 1.774 ( -1.152 0.767 3.635) 3.889 1.843 ( -0.730 0.028 -2.659) 2.758 2.034 ( 0.936 -1.660 4.492) 4.879 2.079 ( 0.085 4.064 2.404) 4.722 2.139 ( -0.086 -3.996 -1.646) 4.323 2.184 ( 0.287 1.249 -3.396) 3.630 2.486 ( 0.672 -1.644 2.318) 2.920 2.510 ( -0.154 -5.520 3.005) 6.287 2.556 ( 1.318 -2.362 -3.758) 4.630 2.625 ( -1.057 -6.141 -6.102) 8.721 2.978 ( 3.673 1.704 4.684) 6.192 3.065 ( 2.711 -2.174 -3.689) 5.068 3.285 ( -0.797 2.135 0.218) 2.290 3.295 ( -0.414 1.546 -0.691) 1.743 3.789 ( 0.261 2.370 4.939) 5.484 3.857 ( -1.102 3.685 0.636) 3.898 3.974 ( -3.067 -2.412 4.327) 5.827 4.128 ( -5.406 -4.527 -8.203) 10.817 4.291 ( 1.021 -2.102 0.801) 2.470 4.316 ( 1.014 -2.729 -1.404) 3.232 4.389 ( 0.739 -3.406 0.387) 3.506 4.414 ( 0.193 -3.864 -1.851) 4.289 5.767 ( 1.453 -1.012 0.301) 1.796 5.779 ( 1.130 -1.460 -0.839) 2.028 5.981 ( -2.024 -0.012 0.530) 2.092 5.990 ( -2.254 -0.428 -0.263) 2.309 ======================= Grid point 219 (79/84) ======================= q-point: ( 0.33 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -0.841 0.948 -0.402) 1.329 0.973 ( -1.236 0.040 -1.448) 1.904 1.155 ( 0.354 -5.985 2.551) 6.516 1.186 ( -0.616 -5.890 -0.234) 5.927 1.398 ( 3.487 5.212 2.251) 6.663 1.452 ( 2.909 2.238 -2.400) 4.385 1.484 ( -0.256 5.539 1.614) 5.775 1.525 ( 0.091 4.215 -1.712) 4.551 1.609 ( -0.551 -0.337 0.459) 0.792 1.612 ( -0.009 0.272 0.310) 0.412 1.754 ( -0.609 -0.638 2.341) 2.502 1.811 ( -2.371 -1.728 -2.716) 3.999 2.055 ( 0.951 0.955 3.315) 3.579 2.078 ( -0.211 3.904 1.832) 4.317 2.146 ( 0.825 -3.420 -0.190) 3.523 2.183 ( -0.400 -1.275 -2.561) 2.889 2.498 ( 0.006 -3.341 3.434) 4.791 2.509 ( 0.350 -2.150 1.702) 2.764 2.577 ( 0.520 -4.414 -4.099) 6.046 2.601 ( -1.058 -5.764 -5.568) 8.084 3.080 ( 5.977 2.438 3.538) 7.361 3.140 ( 4.383 -0.340 -2.184) 4.908 3.260 ( -1.948 3.046 0.935) 3.735 3.276 ( -1.578 1.861 -0.583) 2.509 3.800 ( 0.826 0.590 2.912) 3.084 3.834 ( -0.868 1.535 0.637) 1.875 3.903 ( -3.336 -1.736 2.776) 4.674 3.994 ( -6.917 -3.155 -4.874) 9.031 4.322 ( 1.654 -1.085 0.530) 2.048 4.340 ( 1.052 -1.351 -1.191) 2.086 4.401 ( 0.478 -3.647 0.280) 3.689 4.417 ( -0.012 -3.513 -1.220) 3.719 5.805 ( 2.312 -1.512 0.063) 2.763 5.814 ( 2.256 -1.807 -0.791) 2.997 5.928 ( -3.055 -0.786 0.039) 3.154 5.930 ( -3.419 -0.979 -0.126) 3.559 ======================= Grid point 220 (80/84) ======================= q-point: (-0.50 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.309 0.675 -1.014) 1.256 0.956 ( 0.309 0.675 -1.014) 1.256 1.168 ( -0.905 -6.865 1.205) 7.029 1.168 ( 0.905 -6.865 1.205) 7.029 1.455 ( -1.876 5.630 2.520) 6.447 1.455 ( 1.876 5.630 2.520) 6.447 1.508 ( -1.705 4.036 -2.350) 4.972 1.508 ( 1.705 4.036 -2.350) 4.972 1.612 ( -0.388 1.205 0.724) 1.458 1.612 ( 0.388 1.205 0.724) 1.458 1.763 ( -1.759 -2.860 -0.868) 3.468 1.763 ( 1.759 -2.860 -0.868) 3.468 2.070 ( -0.580 3.247 2.182) 3.955 2.070 ( 0.580 3.247 2.182) 3.955 2.167 ( -1.066 -2.880 -0.747) 3.161 2.167 ( 1.066 -2.880 -0.747) 3.161 2.504 ( -0.657 -2.576 1.678) 3.143 2.504 ( 0.657 -2.576 1.678) 3.143 2.586 ( -0.598 -5.381 -4.127) 6.808 2.586 ( 0.598 -5.381 -4.127) 6.808 3.194 ( -4.756 3.125 2.102) 6.067 3.194 ( 4.756 3.125 2.102) 6.067 3.224 ( -3.593 1.464 -0.823) 3.966 3.224 ( 3.593 1.464 -0.823) 3.966 3.821 ( -1.115 -0.004 0.840) 1.396 3.821 ( 1.115 -0.004 0.840) 1.396 3.886 ( -2.911 -1.944 -0.280) 3.511 3.886 ( 2.911 -1.944 -0.280) 3.511 4.346 ( -0.560 -0.449 -0.337) 0.793 4.346 ( 0.560 -0.449 -0.337) 0.793 4.411 ( -0.508 -3.781 -0.372) 3.833 4.411 ( 0.508 -3.781 -0.372) 3.833 5.860 ( -2.598 -1.337 0.014) 2.921 5.860 ( 2.598 -1.337 0.014) 2.921 5.867 ( -2.299 -1.706 -0.534) 2.912 5.867 ( 2.299 -1.706 -0.534) 2.912 ======================= Grid point 224 (81/84) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.000 -0.776 0.051) 0.778 0.987 ( 0.000 0.776 0.051) 0.778 1.111 ( 0.000 -2.117 0.851) 2.282 1.111 ( 0.000 2.117 0.851) 2.282 1.376 ( 0.000 -1.005 -1.158) 1.533 1.376 ( 0.000 1.005 -1.158) 1.533 1.526 ( 0.000 -0.963 0.217) 0.987 1.526 ( 0.000 0.963 0.217) 0.987 1.638 ( 0.000 -0.075 0.510) 0.516 1.638 ( 0.000 0.075 0.510) 0.516 1.818 ( 0.000 -2.921 2.467) 3.823 1.818 ( 0.000 2.921 2.467) 3.823 2.026 ( 0.000 -3.483 -1.046) 3.637 2.026 ( 0.000 3.483 -1.046) 3.637 2.192 ( 0.000 -3.829 3.917) 5.477 2.192 ( 0.000 3.829 3.917) 5.477 2.460 ( 0.000 -0.566 -0.748) 0.937 2.460 ( 0.000 0.566 -0.748) 0.937 2.538 ( 0.000 -2.630 -5.376) 5.985 2.538 ( 0.000 2.630 -5.376) 5.985 2.982 ( 0.000 -2.689 0.316) 2.708 2.982 ( 0.000 2.689 0.316) 2.708 3.309 ( 0.000 -0.232 -0.621) 0.663 3.309 ( 0.000 0.232 -0.621) 0.663 3.870 ( 0.000 -4.413 8.237) 9.345 3.870 ( 0.000 4.413 8.237) 9.345 4.057 ( 0.000 -7.216 -7.527) 10.427 4.057 ( 0.000 7.216 -7.527) 10.427 4.261 ( 0.000 -0.882 0.400) 0.968 4.261 ( 0.000 0.882 0.400) 0.968 4.363 ( 0.000 -1.017 -1.269) 1.626 4.363 ( 0.000 1.017 -1.269) 1.626 5.750 ( 0.000 -0.476 -0.180) 0.509 5.750 ( 0.000 0.476 -0.180) 0.509 6.008 ( 0.000 -0.292 0.152) 0.329 6.008 ( 0.000 0.292 0.152) 0.329 ======================= Grid point 226 (82/84) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.785 -1.288 0.199) 1.521 0.998 ( 0.785 1.288 0.199) 1.521 1.093 ( -1.636 -2.624 0.737) 3.179 1.093 ( -1.636 2.624 0.737) 3.179 1.401 ( 2.547 -1.269 -1.054) 3.034 1.401 ( 2.547 1.269 -1.054) 3.034 1.541 ( 1.466 -1.317 0.337) 1.999 1.541 ( 1.466 1.317 0.337) 1.999 1.624 ( -1.364 -0.195 0.323) 1.415 1.624 ( -1.364 0.195 0.323) 1.415 1.804 ( -1.449 -2.838 2.053) 3.791 1.804 ( -1.449 2.838 2.053) 3.791 2.041 ( 1.381 -2.922 -0.423) 3.260 2.041 ( 1.381 2.922 -0.423) 3.260 2.184 ( -0.833 -3.478 3.216) 4.810 2.184 ( -0.833 3.478 3.216) 4.810 2.466 ( 0.605 -1.052 -0.728) 1.415 2.466 ( 0.605 1.052 -0.728) 1.415 2.539 ( -0.119 -1.591 -4.874) 5.129 2.539 ( -0.119 1.591 -4.874) 5.129 3.020 ( 3.677 -2.423 0.424) 4.424 3.020 ( 3.677 2.423 0.424) 4.424 3.307 ( -0.236 -0.279 -0.471) 0.596 3.307 ( -0.236 0.279 -0.471) 0.596 3.856 ( -1.254 -3.667 7.159) 8.141 3.856 ( -1.254 3.667 7.159) 8.141 4.016 ( -3.831 -6.137 -6.245) 9.557 4.016 ( -3.831 6.137 -6.245) 9.557 4.278 ( 1.610 -0.841 0.178) 1.825 4.278 ( 1.610 0.841 0.178) 1.825 4.368 ( 0.442 -0.862 -1.152) 1.505 4.368 ( 0.442 0.862 -1.152) 1.505 5.761 ( 1.034 -0.363 -0.249) 1.124 5.761 ( 1.034 0.363 -0.249) 1.124 5.983 ( -2.379 -0.222 0.108) 2.392 5.983 ( -2.379 0.222 0.108) 2.392 ======================= Grid point 228 (83/84) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.455 -2.296 0.456) 2.385 1.010 ( 0.455 2.296 0.456) 2.385 1.055 ( -1.940 -3.289 0.582) 3.862 1.055 ( -1.940 3.289 0.582) 3.862 1.469 ( 3.730 -1.318 -0.591) 4.000 1.469 ( 3.730 1.318 -0.591) 4.000 1.584 ( -0.347 -3.151 0.410) 3.196 1.584 ( -0.347 3.151 0.410) 3.196 1.592 ( 1.601 -2.364 -0.005) 2.855 1.592 ( 1.601 2.364 -0.005) 2.855 1.757 ( -3.280 -2.294 1.168) 4.169 1.757 ( -3.280 2.294 1.168) 4.169 2.078 ( 2.189 -2.109 0.766) 3.135 2.078 ( 2.189 2.109 0.766) 3.135 2.160 ( -1.500 -2.756 2.199) 3.831 2.160 ( -1.500 2.756 2.199) 3.831 2.482 ( 0.888 -1.997 -1.365) 2.577 2.482 ( 0.888 1.997 -1.365) 2.577 2.527 ( -1.031 -1.224 -3.790) 4.114 2.527 ( -1.031 1.224 -3.790) 4.114 3.121 ( 5.919 -1.628 0.708) 6.179 3.121 ( 5.919 1.628 0.708) 6.179 3.293 ( -1.464 -0.334 0.064) 1.503 3.293 ( -1.464 0.334 0.064) 1.503 3.831 ( -0.808 -2.060 4.165) 4.716 3.831 ( -0.808 2.060 4.165) 4.716 3.922 ( -4.883 -3.680 -3.299) 6.948 3.922 ( -4.883 3.680 -3.299) 6.948 4.319 ( 2.229 -0.762 -0.105) 2.358 4.319 ( 2.229 0.762 -0.105) 2.358 4.373 ( -0.155 -0.766 -0.811) 1.126 4.373 ( -0.155 0.766 -0.811) 1.126 5.793 ( 2.194 -0.275 -0.310) 2.233 5.793 ( 2.194 0.275 -0.310) 2.233 5.921 ( -3.594 -0.040 -0.029) 3.595 5.921 ( -3.594 0.040 -0.029) 3.595 ======================= Grid point 230 (84/84) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.574 -6.446 0.558) 6.496 1.024 ( 0.447 -6.444 0.558) 6.483 1.024 ( -0.447 6.444 0.558) 6.483 1.024 ( 0.574 6.446 0.558) 6.496 1.536 ( -2.222 -1.756 -0.133) 2.836 1.536 ( -0.882 -1.430 -0.133) 1.685 1.536 ( 0.882 1.430 -0.133) 1.685 1.536 ( 2.222 1.756 -0.133) 2.836 1.675 ( -2.739 -4.961 0.474) 5.687 1.675 ( -0.696 -4.780 0.474) 4.854 1.675 ( 0.696 4.780 0.474) 4.854 1.675 ( 2.739 4.961 0.474) 5.687 2.123 ( -2.044 -2.305 1.584) 3.464 2.123 ( 1.581 -2.212 1.584) 3.146 2.123 ( -1.581 2.212 1.584) 3.146 2.123 ( 2.044 2.305 1.584) 3.464 2.503 ( -1.113 -2.599 -2.590) 3.834 2.503 ( 0.953 -2.583 -2.590) 3.780 2.503 ( -0.953 2.583 -2.590) 3.780 2.503 ( 1.113 2.599 -2.590) 3.834 3.233 ( -4.549 -0.784 0.692) 4.668 3.233 ( -4.453 0.630 0.692) 4.550 3.233 ( 4.453 -0.630 0.692) 4.550 3.233 ( 4.549 0.784 0.692) 4.668 3.844 ( -2.268 -2.014 0.310) 3.049 3.844 ( 1.130 -1.757 0.310) 2.112 3.844 ( -1.130 1.757 0.310) 2.112 3.844 ( 2.268 2.014 0.310) 3.049 4.357 ( -1.000 -1.598 -0.409) 1.929 4.357 ( 0.032 -1.517 -0.409) 1.572 4.357 ( -0.032 1.517 -0.409) 1.572 4.357 ( 1.000 1.598 -0.409) 1.929 5.849 ( -3.306 -0.180 -0.213) 3.318 5.849 ( -3.305 0.172 -0.213) 3.316 5.849 ( 3.305 -0.172 -0.213) 3.316 5.849 ( 3.306 0.180 -0.213) 3.318 =================== 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 16.828 36.381 13.432 0.000 0.000 0.000 3/12960 20.0 4.511 13.188 3.710 0.000 0.000 0.000 3/12960 30.0 2.427 7.458 2.028 0.000 0.000 0.000 3/12960 40.0 1.647 5.082 1.380 0.000 0.000 0.000 3/12960 50.0 1.252 3.842 1.046 0.000 0.000 0.000 3/12960 60.0 1.015 3.093 0.844 0.000 0.000 0.000 3/12960 70.0 0.857 2.594 0.710 0.000 0.000 0.000 3/12960 80.0 0.743 2.238 0.613 0.000 0.000 0.000 3/12960 90.0 0.657 1.971 0.541 0.000 0.000 0.000 3/12960 100.0 0.590 1.762 0.484 0.000 0.000 0.000 3/12960 110.0 0.535 1.595 0.438 0.000 0.000 0.000 3/12960 120.0 0.490 1.457 0.401 0.000 0.000 0.000 3/12960 130.0 0.452 1.342 0.369 0.000 0.000 0.000 3/12960 140.0 0.420 1.244 0.342 0.000 0.000 0.000 3/12960 150.0 0.392 1.159 0.319 0.000 0.000 0.000 3/12960 160.0 0.368 1.086 0.299 0.000 0.000 0.000 3/12960 170.0 0.346 1.021 0.281 0.000 0.000 0.000 3/12960 180.0 0.327 0.964 0.265 0.000 0.000 0.000 3/12960 190.0 0.310 0.912 0.251 0.000 0.000 0.000 3/12960 200.0 0.294 0.867 0.239 0.000 0.000 0.000 3/12960 210.0 0.280 0.825 0.227 0.000 0.000 0.000 3/12960 220.0 0.268 0.787 0.217 0.000 0.000 0.000 3/12960 230.0 0.256 0.753 0.207 0.000 0.000 0.000 3/12960 240.0 0.245 0.721 0.199 0.000 0.000 0.000 3/12960 250.0 0.236 0.692 0.191 0.000 0.000 0.000 3/12960 260.0 0.227 0.666 0.183 0.000 0.000 0.000 3/12960 270.0 0.218 0.641 0.177 0.000 0.000 0.000 3/12960 280.0 0.211 0.618 0.170 0.000 0.000 0.000 3/12960 290.0 0.203 0.597 0.164 0.000 0.000 0.000 3/12960 300.0 0.197 0.577 0.159 0.000 0.000 0.000 3/12960 310.0 0.190 0.558 0.154 0.000 0.000 0.000 3/12960 320.0 0.184 0.541 0.149 0.000 0.000 0.000 3/12960 330.0 0.179 0.524 0.144 0.000 0.000 0.000 3/12960 340.0 0.174 0.509 0.140 0.000 0.000 0.000 3/12960 350.0 0.169 0.494 0.136 0.000 0.000 0.000 3/12960 360.0 0.164 0.481 0.132 0.000 0.000 0.000 3/12960 370.0 0.160 0.468 0.129 0.000 0.000 0.000 3/12960 380.0 0.155 0.455 0.125 0.000 0.000 0.000 3/12960 390.0 0.151 0.444 0.122 0.000 0.000 0.000 3/12960 400.0 0.148 0.433 0.119 0.000 0.000 0.000 3/12960 410.0 0.144 0.422 0.116 0.000 0.000 0.000 3/12960 420.0 0.141 0.412 0.114 0.000 0.000 0.000 3/12960 430.0 0.137 0.402 0.111 0.000 0.000 0.000 3/12960 440.0 0.134 0.393 0.108 0.000 0.000 0.000 3/12960 450.0 0.131 0.385 0.106 0.000 0.000 0.000 3/12960 460.0 0.128 0.376 0.104 0.000 0.000 0.000 3/12960 470.0 0.126 0.368 0.101 0.000 0.000 0.000 3/12960 480.0 0.123 0.361 0.099 0.000 0.000 0.000 3/12960 490.0 0.121 0.353 0.097 0.000 0.000 0.000 3/12960 500.0 0.118 0.346 0.095 0.000 0.000 0.000 3/12960 510.0 0.116 0.339 0.094 0.000 0.000 0.000 3/12960 520.0 0.114 0.333 0.092 0.000 0.000 0.000 3/12960 530.0 0.112 0.327 0.090 0.000 0.000 0.000 3/12960 540.0 0.110 0.321 0.088 0.000 0.000 0.000 3/12960 550.0 0.108 0.315 0.087 0.000 0.000 0.000 3/12960 560.0 0.106 0.309 0.085 0.000 0.000 0.000 3/12960 570.0 0.104 0.304 0.084 0.000 0.000 0.000 3/12960 580.0 0.102 0.298 0.082 0.000 0.000 0.000 3/12960 590.0 0.100 0.293 0.081 0.000 0.000 0.000 3/12960 600.0 0.099 0.289 0.080 0.000 0.000 0.000 3/12960 610.0 0.097 0.284 0.078 0.000 0.000 0.000 3/12960 620.0 0.095 0.279 0.077 0.000 0.000 0.000 3/12960 630.0 0.094 0.275 0.076 0.000 0.000 0.000 3/12960 640.0 0.092 0.271 0.075 0.000 0.000 0.000 3/12960 650.0 0.091 0.266 0.073 0.000 0.000 0.000 3/12960 660.0 0.090 0.262 0.072 0.000 0.000 0.000 3/12960 670.0 0.088 0.258 0.071 0.000 0.000 0.000 3/12960 680.0 0.087 0.255 0.070 0.000 0.000 0.000 3/12960 690.0 0.086 0.251 0.069 0.000 0.000 0.000 3/12960 700.0 0.085 0.247 0.068 0.000 0.000 0.000 3/12960 710.0 0.083 0.244 0.067 0.000 0.000 0.000 3/12960 720.0 0.082 0.241 0.066 0.000 0.000 0.000 3/12960 730.0 0.081 0.237 0.065 0.000 0.000 0.000 3/12960 740.0 0.080 0.234 0.064 0.000 0.000 0.000 3/12960 750.0 0.079 0.231 0.064 0.000 0.000 0.000 3/12960 760.0 0.078 0.228 0.063 0.000 0.000 0.000 3/12960 770.0 0.077 0.225 0.062 0.000 0.000 0.000 3/12960 780.0 0.076 0.222 0.061 0.000 0.000 0.000 3/12960 790.0 0.075 0.219 0.060 0.000 0.000 0.000 3/12960 800.0 0.074 0.216 0.060 0.000 0.000 0.000 3/12960 810.0 0.073 0.214 0.059 0.000 0.000 0.000 3/12960 820.0 0.072 0.211 0.058 0.000 0.000 0.000 3/12960 830.0 0.071 0.209 0.057 0.000 0.000 0.000 3/12960 840.0 0.070 0.206 0.057 0.000 0.000 0.000 3/12960 850.0 0.070 0.204 0.056 0.000 0.000 0.000 3/12960 860.0 0.069 0.201 0.055 0.000 0.000 0.000 3/12960 870.0 0.068 0.199 0.055 0.000 0.000 0.000 3/12960 880.0 0.067 0.197 0.054 0.000 0.000 0.000 3/12960 890.0 0.067 0.195 0.054 0.000 0.000 0.000 3/12960 900.0 0.066 0.192 0.053 0.000 0.000 0.000 3/12960 910.0 0.065 0.190 0.052 0.000 0.000 0.000 3/12960 920.0 0.064 0.188 0.052 0.000 0.000 0.000 3/12960 930.0 0.064 0.186 0.051 0.000 0.000 0.000 3/12960 940.0 0.063 0.184 0.051 0.000 0.000 0.000 3/12960 950.0 0.062 0.182 0.050 0.000 0.000 0.000 3/12960 960.0 0.062 0.180 0.050 0.000 0.000 0.000 3/12960 970.0 0.061 0.179 0.049 0.000 0.000 0.000 3/12960 980.0 0.060 0.177 0.049 0.000 0.000 0.000 3/12960 990.0 0.060 0.175 0.048 0.000 0.000 0.000 3/12960 1000.0 0.059 0.173 0.048 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 19:17:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|