----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:17:33]------------------------- Compiled with OpenMP support (max 48 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 8.031156010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.573684540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.482372099999999 Atomic positions (fractional): *1 Cl 0.64028393489801 0.25000000000000 0.43832770017868 35.453 2 Cl 0.85971606510199 0.75000000000000 0.93832770017869 35.453 3 Cl 0.14028393489801 0.25000000000000 0.06167229982132 35.453 4 Cl 0.35971606510199 0.75000000000000 0.56167229982131 35.453 *5 I 0.46792366382644 0.75000000000000 0.16973512608322 126.904 6 I 0.03207633617356 0.25000000000000 0.66973512608322 126.904 7 I 0.96792366382644 0.75000000000000 0.33026487391678 126.904 8 I 0.53207633617356 0.25000000000000 0.83026487391678 126.904 *9 Pb 0.71827169414493 0.75000000000000 0.61812049323757 207.200 10 Pb 0.28172830585507 0.25000000000000 0.38187950676243 207.200 11 Pb 0.21827169414493 0.75000000000000 0.88187950676243 207.200 12 Pb 0.78172830585507 0.25000000000000 0.11812049323757 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.031156010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.573684540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.482372099999999 Atomic positions (fractional): *1 Cl 0.64028393489801 0.25000000000000 0.43832770017868 35.453 > 1 2 Cl 0.85971606510199 0.75000000000000 0.93832770017869 35.453 > 2 3 Cl 0.14028393489801 0.25000000000000 0.06167229982132 35.453 > 3 4 Cl 0.35971606510199 0.75000000000000 0.56167229982131 35.453 > 4 *5 I 0.46792366382644 0.75000000000000 0.16973512608322 126.904 > 5 6 I 0.03207633617356 0.25000000000000 0.66973512608322 126.904 > 6 7 I 0.96792366382644 0.75000000000000 0.33026487391678 126.904 > 7 8 I 0.53207633617356 0.25000000000000 0.83026487391678 126.904 > 8 *9 Pb 0.71827169414493 0.75000000000000 0.61812049323757 207.200 > 9 10 Pb 0.28172830585507 0.25000000000000 0.38187950676243 207.200 > 10 11 Pb 0.21827169414493 0.75000000000000 0.88187950676243 207.200 > 11 12 Pb 0.78172830585507 0.25000000000000 0.11812049323757 207.200 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.062312020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.721053620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.964744199999998 Atomic positions (fractional): *1 Cl 0.32014196744900 0.08333333333333 0.21916385008934 35.453 > 1 2 Cl 0.82014196744900 0.08333333333333 0.21916385008934 35.453 > 1 3 Cl 0.32014196744900 0.41666666666667 0.21916385008934 35.453 > 1 4 Cl 0.82014196744900 0.41666666666667 0.21916385008934 35.453 > 1 5 Cl 0.32014196744900 0.75000000000000 0.21916385008934 35.453 > 1 6 Cl 0.82014196744900 0.75000000000000 0.21916385008934 35.453 > 1 7 Cl 0.32014196744900 0.08333333333333 0.71916385008934 35.453 > 1 8 Cl 0.82014196744900 0.08333333333333 0.71916385008934 35.453 > 1 9 Cl 0.32014196744900 0.41666666666667 0.71916385008934 35.453 > 1 10 Cl 0.82014196744900 0.41666666666667 0.71916385008934 35.453 > 1 11 Cl 0.32014196744900 0.75000000000000 0.71916385008934 35.453 > 1 12 Cl 0.82014196744900 0.75000000000000 0.71916385008934 35.453 > 1 13 Cl 0.42985803255100 0.25000000000000 0.46916385008934 35.453 > 2 14 Cl 0.92985803255100 0.25000000000000 0.46916385008934 35.453 > 2 15 Cl 0.42985803255100 0.58333333333333 0.46916385008934 35.453 > 2 16 Cl 0.92985803255100 0.58333333333333 0.46916385008934 35.453 > 2 17 Cl 0.42985803255100 0.91666666666667 0.46916385008934 35.453 > 2 18 Cl 0.92985803255100 0.91666666666667 0.46916385008934 35.453 > 2 19 Cl 0.42985803255100 0.25000000000000 0.96916385008934 35.453 > 2 20 Cl 0.92985803255100 0.25000000000000 0.96916385008934 35.453 > 2 21 Cl 0.42985803255100 0.58333333333333 0.96916385008934 35.453 > 2 22 Cl 0.92985803255100 0.58333333333333 0.96916385008934 35.453 > 2 23 Cl 0.42985803255100 0.91666666666667 0.96916385008934 35.453 > 2 24 Cl 0.92985803255100 0.91666666666667 0.96916385008934 35.453 > 2 25 Cl 0.07014196744900 0.08333333333333 0.03083614991066 35.453 > 3 26 Cl 0.57014196744900 0.08333333333333 0.03083614991066 35.453 > 3 27 Cl 0.07014196744900 0.41666666666667 0.03083614991066 35.453 > 3 28 Cl 0.57014196744900 0.41666666666667 0.03083614991066 35.453 > 3 29 Cl 0.07014196744900 0.75000000000000 0.03083614991066 35.453 > 3 30 Cl 0.57014196744900 0.75000000000000 0.03083614991066 35.453 > 3 31 Cl 0.07014196744900 0.08333333333333 0.53083614991066 35.453 > 3 32 Cl 0.57014196744900 0.08333333333333 0.53083614991066 35.453 > 3 33 Cl 0.07014196744900 0.41666666666667 0.53083614991066 35.453 > 3 34 Cl 0.57014196744900 0.41666666666667 0.53083614991066 35.453 > 3 35 Cl 0.07014196744900 0.75000000000000 0.53083614991066 35.453 > 3 36 Cl 0.57014196744900 0.75000000000000 0.53083614991066 35.453 > 3 37 Cl 0.17985803255100 0.25000000000000 0.28083614991066 35.453 > 4 38 Cl 0.67985803255100 0.25000000000000 0.28083614991066 35.453 > 4 39 Cl 0.17985803255100 0.58333333333333 0.28083614991066 35.453 > 4 40 Cl 0.67985803255100 0.58333333333333 0.28083614991066 35.453 > 4 41 Cl 0.17985803255100 0.91666666666667 0.28083614991066 35.453 > 4 42 Cl 0.67985803255100 0.91666666666667 0.28083614991066 35.453 > 4 43 Cl 0.17985803255100 0.25000000000000 0.78083614991066 35.453 > 4 44 Cl 0.67985803255100 0.25000000000000 0.78083614991066 35.453 > 4 45 Cl 0.17985803255100 0.58333333333333 0.78083614991066 35.453 > 4 46 Cl 0.67985803255100 0.58333333333333 0.78083614991066 35.453 > 4 47 Cl 0.17985803255100 0.91666666666667 0.78083614991066 35.453 > 4 48 Cl 0.67985803255100 0.91666666666667 0.78083614991066 35.453 > 4 *49 I 0.23396183191322 0.25000000000000 0.08486756304161 126.904 > 5 50 I 0.73396183191322 0.25000000000000 0.08486756304161 126.904 > 5 51 I 0.23396183191322 0.58333333333333 0.08486756304161 126.904 > 5 52 I 0.73396183191322 0.58333333333333 0.08486756304161 126.904 > 5 53 I 0.23396183191322 0.91666666666667 0.08486756304161 126.904 > 5 54 I 0.73396183191322 0.91666666666667 0.08486756304161 126.904 > 5 55 I 0.23396183191322 0.25000000000000 0.58486756304161 126.904 > 5 56 I 0.73396183191322 0.25000000000000 0.58486756304161 126.904 > 5 57 I 0.23396183191322 0.58333333333333 0.58486756304161 126.904 > 5 58 I 0.73396183191322 0.58333333333333 0.58486756304161 126.904 > 5 59 I 0.23396183191322 0.91666666666667 0.58486756304161 126.904 > 5 60 I 0.73396183191322 0.91666666666667 0.58486756304161 126.904 > 5 61 I 0.01603816808678 0.08333333333333 0.33486756304161 126.904 > 6 62 I 0.51603816808678 0.08333333333333 0.33486756304161 126.904 > 6 63 I 0.01603816808678 0.41666666666667 0.33486756304161 126.904 > 6 64 I 0.51603816808678 0.41666666666667 0.33486756304161 126.904 > 6 65 I 0.01603816808678 0.75000000000000 0.33486756304161 126.904 > 6 66 I 0.51603816808678 0.75000000000000 0.33486756304161 126.904 > 6 67 I 0.01603816808678 0.08333333333333 0.83486756304161 126.904 > 6 68 I 0.51603816808678 0.08333333333333 0.83486756304161 126.904 > 6 69 I 0.01603816808678 0.41666666666667 0.83486756304161 126.904 > 6 70 I 0.51603816808678 0.41666666666667 0.83486756304161 126.904 > 6 71 I 0.01603816808678 0.75000000000000 0.83486756304161 126.904 > 6 72 I 0.51603816808678 0.75000000000000 0.83486756304161 126.904 > 6 73 I 0.48396183191322 0.25000000000000 0.16513243695839 126.904 > 7 74 I 0.98396183191322 0.25000000000000 0.16513243695839 126.904 > 7 75 I 0.48396183191322 0.58333333333333 0.16513243695839 126.904 > 7 76 I 0.98396183191322 0.58333333333333 0.16513243695839 126.904 > 7 77 I 0.48396183191322 0.91666666666667 0.16513243695839 126.904 > 7 78 I 0.98396183191322 0.91666666666667 0.16513243695839 126.904 > 7 79 I 0.48396183191322 0.25000000000000 0.66513243695839 126.904 > 7 80 I 0.98396183191322 0.25000000000000 0.66513243695839 126.904 > 7 81 I 0.48396183191322 0.58333333333333 0.66513243695839 126.904 > 7 82 I 0.98396183191322 0.58333333333333 0.66513243695839 126.904 > 7 83 I 0.48396183191322 0.91666666666667 0.66513243695839 126.904 > 7 84 I 0.98396183191322 0.91666666666667 0.66513243695839 126.904 > 7 85 I 0.26603816808678 0.08333333333333 0.41513243695839 126.904 > 8 86 I 0.76603816808678 0.08333333333333 0.41513243695839 126.904 > 8 87 I 0.26603816808678 0.41666666666667 0.41513243695839 126.904 > 8 88 I 0.76603816808678 0.41666666666667 0.41513243695839 126.904 > 8 89 I 0.26603816808678 0.75000000000000 0.41513243695839 126.904 > 8 90 I 0.76603816808678 0.75000000000000 0.41513243695839 126.904 > 8 91 I 0.26603816808678 0.08333333333333 0.91513243695839 126.904 > 8 92 I 0.76603816808678 0.08333333333333 0.91513243695839 126.904 > 8 93 I 0.26603816808678 0.41666666666667 0.91513243695839 126.904 > 8 94 I 0.76603816808678 0.41666666666667 0.91513243695839 126.904 > 8 95 I 0.26603816808678 0.75000000000000 0.91513243695839 126.904 > 8 96 I 0.76603816808678 0.75000000000000 0.91513243695839 126.904 > 8 *97 Pb 0.35913584707246 0.25000000000000 0.30906024661878 207.200 > 9 98 Pb 0.85913584707246 0.25000000000000 0.30906024661878 207.200 > 9 99 Pb 0.35913584707246 0.58333333333333 0.30906024661878 207.200 > 9 100 Pb 0.85913584707246 0.58333333333333 0.30906024661878 207.200 > 9 101 Pb 0.35913584707246 0.91666666666667 0.30906024661878 207.200 > 9 102 Pb 0.85913584707246 0.91666666666667 0.30906024661878 207.200 > 9 103 Pb 0.35913584707246 0.25000000000000 0.80906024661878 207.200 > 9 104 Pb 0.85913584707246 0.25000000000000 0.80906024661878 207.200 > 9 105 Pb 0.35913584707246 0.58333333333333 0.80906024661878 207.200 > 9 106 Pb 0.85913584707246 0.58333333333333 0.80906024661878 207.200 > 9 107 Pb 0.35913584707246 0.91666666666667 0.80906024661878 207.200 > 9 108 Pb 0.85913584707246 0.91666666666667 0.80906024661878 207.200 > 9 109 Pb 0.14086415292754 0.08333333333333 0.19093975338122 207.200 > 10 110 Pb 0.64086415292754 0.08333333333333 0.19093975338122 207.200 > 10 111 Pb 0.14086415292754 0.41666666666667 0.19093975338122 207.200 > 10 112 Pb 0.64086415292754 0.41666666666667 0.19093975338122 207.200 > 10 113 Pb 0.14086415292754 0.75000000000000 0.19093975338122 207.200 > 10 114 Pb 0.64086415292754 0.75000000000000 0.19093975338122 207.200 > 10 115 Pb 0.14086415292754 0.08333333333333 0.69093975338122 207.200 > 10 116 Pb 0.64086415292754 0.08333333333333 0.69093975338122 207.200 > 10 117 Pb 0.14086415292754 0.41666666666667 0.69093975338122 207.200 > 10 118 Pb 0.64086415292754 0.41666666666667 0.69093975338122 207.200 > 10 119 Pb 0.14086415292754 0.75000000000000 0.69093975338122 207.200 > 10 120 Pb 0.64086415292754 0.75000000000000 0.69093975338122 207.200 > 10 121 Pb 0.10913584707246 0.25000000000000 0.44093975338122 207.200 > 11 122 Pb 0.60913584707246 0.25000000000000 0.44093975338122 207.200 > 11 123 Pb 0.10913584707246 0.58333333333333 0.44093975338122 207.200 > 11 124 Pb 0.60913584707246 0.58333333333333 0.44093975338122 207.200 > 11 125 Pb 0.10913584707246 0.91666666666667 0.44093975338122 207.200 > 11 126 Pb 0.60913584707246 0.91666666666667 0.44093975338122 207.200 > 11 127 Pb 0.10913584707246 0.25000000000000 0.94093975338122 207.200 > 11 128 Pb 0.60913584707246 0.25000000000000 0.94093975338122 207.200 > 11 129 Pb 0.10913584707246 0.58333333333333 0.94093975338122 207.200 > 11 130 Pb 0.60913584707246 0.58333333333333 0.94093975338122 207.200 > 11 131 Pb 0.10913584707246 0.91666666666667 0.94093975338122 207.200 > 11 132 Pb 0.60913584707246 0.91666666666667 0.94093975338122 207.200 > 11 133 Pb 0.39086415292754 0.08333333333333 0.05906024661878 207.200 > 12 134 Pb 0.89086415292754 0.08333333333333 0.05906024661878 207.200 > 12 135 Pb 0.39086415292754 0.41666666666667 0.05906024661878 207.200 > 12 136 Pb 0.89086415292754 0.41666666666667 0.05906024661878 207.200 > 12 137 Pb 0.39086415292754 0.75000000000000 0.05906024661878 207.200 > 12 138 Pb 0.89086415292754 0.75000000000000 0.05906024661878 207.200 > 12 139 Pb 0.39086415292754 0.08333333333333 0.55906024661878 207.200 > 12 140 Pb 0.89086415292754 0.08333333333333 0.55906024661878 207.200 > 12 141 Pb 0.39086415292754 0.41666666666667 0.55906024661878 207.200 > 12 142 Pb 0.89086415292754 0.41666666666667 0.55906024661878 207.200 > 12 143 Pb 0.39086415292754 0.75000000000000 0.55906024661878 207.200 > 12 144 Pb 0.89086415292754 0.75000000000000 0.55906024661878 207.200 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7470493 0.0000000 0.0000000 0.0000000 8.0374090 0.0000000 0.0000000 0.0000000 7.5405554 -------------------------- Born effective charges -------------------------- 1 Cl -2.1749677 0.0000000 -0.3774483 0.0000000 -2.3463195 0.0000000 -0.4032106 0.0000000 -2.1620984 2 Cl -2.1749677 0.0000000 0.3774483 0.0000000 -2.3463195 0.0000000 0.4032106 0.0000000 -2.1620984 3 Cl -2.1749677 0.0000000 0.3774483 0.0000000 -2.3463195 0.0000000 0.4032106 0.0000000 -2.1620984 4 Cl -2.1749677 0.0000000 -0.3774483 0.0000000 -2.3463195 0.0000000 -0.4032106 0.0000000 -2.1620984 5 I -2.1160914 0.0000000 0.2834756 0.0000000 -2.2188175 0.0000000 0.3067517 0.0000000 -1.7968558 6 I -2.1160914 0.0000000 -0.2834756 0.0000000 -2.2188175 0.0000000 -0.3067517 0.0000000 -1.7968558 7 I -2.1160914 0.0000000 -0.2834756 0.0000000 -2.2188175 0.0000000 -0.3067517 0.0000000 -1.7968558 8 I -2.1160914 0.0000000 0.2834756 0.0000000 -2.2188175 0.0000000 0.3067517 0.0000000 -1.7968558 9 Pb 4.2910591 0.0000000 -0.1669693 0.0000000 4.5651370 0.0000000 -0.0861559 0.0000000 3.9589542 10 Pb 4.2910591 0.0000000 -0.1669693 0.0000000 4.5651370 0.0000000 -0.0861559 0.0000000 3.9589542 11 Pb 4.2910591 0.0000000 0.1669693 0.0000000 4.5651370 0.0000000 0.0861559 0.0000000 3.9589542 12 Pb 4.2910591 0.0000000 0.1669693 0.0000000 4.5651370 0.0000000 0.0861559 0.0000000 3.9589542 ---------------------------------------------------------------------------- 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): 0.006 Solver_block: 100 / 240 - Time: 0.347 Solver_block: 200 / 240 - Time: 0.343 Solver_block: 240 / 240 - Time: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.901 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:17:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:46]------------------------- Compiled with OpenMP support (max 48 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 8.031156010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.573684540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.482372099999999 Atomic positions (fractional): 1 Cl 0.64028393489801 0.25000000000000 0.43832770017868 35.453 2 Cl 0.85971606510199 0.75000000000000 0.93832770017869 35.453 3 Cl 0.14028393489801 0.25000000000000 0.06167229982132 35.453 4 Cl 0.35971606510199 0.75000000000000 0.56167229982131 35.453 5 I 0.46792366382644 0.75000000000000 0.16973512608322 126.904 6 I 0.03207633617356 0.25000000000000 0.66973512608322 126.904 7 I 0.96792366382644 0.75000000000000 0.33026487391678 126.904 8 I 0.53207633617356 0.25000000000000 0.83026487391678 126.904 9 Pb 0.71827169414493 0.75000000000000 0.61812049323757 207.200 10 Pb 0.28172830585507 0.25000000000000 0.38187950676243 207.200 11 Pb 0.21827169414493 0.75000000000000 0.88187950676243 207.200 12 Pb 0.78172830585507 0.25000000000000 0.11812049323757 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.062312020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.721053620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.964744199999998 Atomic positions (fractional): 1 Cl 0.32014196744900 0.08333333333333 0.21916385008934 35.453 > 1 2 Cl 0.82014196744900 0.08333333333333 0.21916385008934 35.453 > 1 3 Cl 0.32014196744900 0.41666666666667 0.21916385008934 35.453 > 1 4 Cl 0.82014196744900 0.41666666666667 0.21916385008934 35.453 > 1 5 Cl 0.32014196744900 0.75000000000000 0.21916385008934 35.453 > 1 6 Cl 0.82014196744900 0.75000000000000 0.21916385008934 35.453 > 1 7 Cl 0.32014196744900 0.08333333333333 0.71916385008934 35.453 > 1 8 Cl 0.82014196744900 0.08333333333333 0.71916385008934 35.453 > 1 9 Cl 0.32014196744900 0.41666666666667 0.71916385008934 35.453 > 1 10 Cl 0.82014196744900 0.41666666666667 0.71916385008934 35.453 > 1 11 Cl 0.32014196744900 0.75000000000000 0.71916385008934 35.453 > 1 12 Cl 0.82014196744900 0.75000000000000 0.71916385008934 35.453 > 1 13 Cl 0.42985803255100 0.25000000000000 0.46916385008934 35.453 > 13 14 Cl 0.92985803255100 0.25000000000000 0.46916385008934 35.453 > 13 15 Cl 0.42985803255100 0.58333333333333 0.46916385008934 35.453 > 13 16 Cl 0.92985803255100 0.58333333333333 0.46916385008934 35.453 > 13 17 Cl 0.42985803255100 0.91666666666667 0.46916385008934 35.453 > 13 18 Cl 0.92985803255100 0.91666666666667 0.46916385008934 35.453 > 13 19 Cl 0.42985803255100 0.25000000000000 0.96916385008934 35.453 > 13 20 Cl 0.92985803255100 0.25000000000000 0.96916385008934 35.453 > 13 21 Cl 0.42985803255100 0.58333333333333 0.96916385008934 35.453 > 13 22 Cl 0.92985803255100 0.58333333333333 0.96916385008934 35.453 > 13 23 Cl 0.42985803255100 0.91666666666667 0.96916385008934 35.453 > 13 24 Cl 0.92985803255100 0.91666666666667 0.96916385008934 35.453 > 13 25 Cl 0.07014196744900 0.08333333333333 0.03083614991066 35.453 > 25 26 Cl 0.57014196744900 0.08333333333333 0.03083614991066 35.453 > 25 27 Cl 0.07014196744900 0.41666666666667 0.03083614991066 35.453 > 25 28 Cl 0.57014196744900 0.41666666666667 0.03083614991066 35.453 > 25 29 Cl 0.07014196744900 0.75000000000000 0.03083614991066 35.453 > 25 30 Cl 0.57014196744900 0.75000000000000 0.03083614991066 35.453 > 25 31 Cl 0.07014196744900 0.08333333333333 0.53083614991066 35.453 > 25 32 Cl 0.57014196744900 0.08333333333333 0.53083614991066 35.453 > 25 33 Cl 0.07014196744900 0.41666666666667 0.53083614991066 35.453 > 25 34 Cl 0.57014196744900 0.41666666666667 0.53083614991066 35.453 > 25 35 Cl 0.07014196744900 0.75000000000000 0.53083614991066 35.453 > 25 36 Cl 0.57014196744900 0.75000000000000 0.53083614991066 35.453 > 25 37 Cl 0.17985803255100 0.25000000000000 0.28083614991066 35.453 > 37 38 Cl 0.67985803255100 0.25000000000000 0.28083614991066 35.453 > 37 39 Cl 0.17985803255100 0.58333333333333 0.28083614991066 35.453 > 37 40 Cl 0.67985803255100 0.58333333333333 0.28083614991066 35.453 > 37 41 Cl 0.17985803255100 0.91666666666667 0.28083614991066 35.453 > 37 42 Cl 0.67985803255100 0.91666666666667 0.28083614991066 35.453 > 37 43 Cl 0.17985803255100 0.25000000000000 0.78083614991066 35.453 > 37 44 Cl 0.67985803255100 0.25000000000000 0.78083614991066 35.453 > 37 45 Cl 0.17985803255100 0.58333333333333 0.78083614991066 35.453 > 37 46 Cl 0.67985803255100 0.58333333333333 0.78083614991066 35.453 > 37 47 Cl 0.17985803255100 0.91666666666667 0.78083614991066 35.453 > 37 48 Cl 0.67985803255100 0.91666666666667 0.78083614991066 35.453 > 37 49 I 0.23396183191322 0.25000000000000 0.08486756304161 126.904 > 49 50 I 0.73396183191322 0.25000000000000 0.08486756304161 126.904 > 49 51 I 0.23396183191322 0.58333333333333 0.08486756304161 126.904 > 49 52 I 0.73396183191322 0.58333333333333 0.08486756304161 126.904 > 49 53 I 0.23396183191322 0.91666666666667 0.08486756304161 126.904 > 49 54 I 0.73396183191322 0.91666666666667 0.08486756304161 126.904 > 49 55 I 0.23396183191322 0.25000000000000 0.58486756304161 126.904 > 49 56 I 0.73396183191322 0.25000000000000 0.58486756304161 126.904 > 49 57 I 0.23396183191322 0.58333333333333 0.58486756304161 126.904 > 49 58 I 0.73396183191322 0.58333333333333 0.58486756304161 126.904 > 49 59 I 0.23396183191322 0.91666666666667 0.58486756304161 126.904 > 49 60 I 0.73396183191322 0.91666666666667 0.58486756304161 126.904 > 49 61 I 0.01603816808678 0.08333333333333 0.33486756304161 126.904 > 61 62 I 0.51603816808678 0.08333333333333 0.33486756304161 126.904 > 61 63 I 0.01603816808678 0.41666666666667 0.33486756304161 126.904 > 61 64 I 0.51603816808678 0.41666666666667 0.33486756304161 126.904 > 61 65 I 0.01603816808678 0.75000000000000 0.33486756304161 126.904 > 61 66 I 0.51603816808678 0.75000000000000 0.33486756304161 126.904 > 61 67 I 0.01603816808678 0.08333333333333 0.83486756304161 126.904 > 61 68 I 0.51603816808678 0.08333333333333 0.83486756304161 126.904 > 61 69 I 0.01603816808678 0.41666666666667 0.83486756304161 126.904 > 61 70 I 0.51603816808678 0.41666666666667 0.83486756304161 126.904 > 61 71 I 0.01603816808678 0.75000000000000 0.83486756304161 126.904 > 61 72 I 0.51603816808678 0.75000000000000 0.83486756304161 126.904 > 61 73 I 0.48396183191322 0.25000000000000 0.16513243695839 126.904 > 73 74 I 0.98396183191322 0.25000000000000 0.16513243695839 126.904 > 73 75 I 0.48396183191322 0.58333333333333 0.16513243695839 126.904 > 73 76 I 0.98396183191322 0.58333333333333 0.16513243695839 126.904 > 73 77 I 0.48396183191322 0.91666666666667 0.16513243695839 126.904 > 73 78 I 0.98396183191322 0.91666666666667 0.16513243695839 126.904 > 73 79 I 0.48396183191322 0.25000000000000 0.66513243695839 126.904 > 73 80 I 0.98396183191322 0.25000000000000 0.66513243695839 126.904 > 73 81 I 0.48396183191322 0.58333333333333 0.66513243695839 126.904 > 73 82 I 0.98396183191322 0.58333333333333 0.66513243695839 126.904 > 73 83 I 0.48396183191322 0.91666666666667 0.66513243695839 126.904 > 73 84 I 0.98396183191322 0.91666666666667 0.66513243695839 126.904 > 73 85 I 0.26603816808678 0.08333333333333 0.41513243695839 126.904 > 85 86 I 0.76603816808678 0.08333333333333 0.41513243695839 126.904 > 85 87 I 0.26603816808678 0.41666666666667 0.41513243695839 126.904 > 85 88 I 0.76603816808678 0.41666666666667 0.41513243695839 126.904 > 85 89 I 0.26603816808678 0.75000000000000 0.41513243695839 126.904 > 85 90 I 0.76603816808678 0.75000000000000 0.41513243695839 126.904 > 85 91 I 0.26603816808678 0.08333333333333 0.91513243695839 126.904 > 85 92 I 0.76603816808678 0.08333333333333 0.91513243695839 126.904 > 85 93 I 0.26603816808678 0.41666666666667 0.91513243695839 126.904 > 85 94 I 0.76603816808678 0.41666666666667 0.91513243695839 126.904 > 85 95 I 0.26603816808678 0.75000000000000 0.91513243695839 126.904 > 85 96 I 0.76603816808678 0.75000000000000 0.91513243695839 126.904 > 85 97 Pb 0.35913584707246 0.25000000000000 0.30906024661878 207.200 > 97 98 Pb 0.85913584707246 0.25000000000000 0.30906024661878 207.200 > 97 99 Pb 0.35913584707246 0.58333333333333 0.30906024661878 207.200 > 97 100 Pb 0.85913584707246 0.58333333333333 0.30906024661878 207.200 > 97 101 Pb 0.35913584707246 0.91666666666667 0.30906024661878 207.200 > 97 102 Pb 0.85913584707246 0.91666666666667 0.30906024661878 207.200 > 97 103 Pb 0.35913584707246 0.25000000000000 0.80906024661878 207.200 > 97 104 Pb 0.85913584707246 0.25000000000000 0.80906024661878 207.200 > 97 105 Pb 0.35913584707246 0.58333333333333 0.80906024661878 207.200 > 97 106 Pb 0.85913584707246 0.58333333333333 0.80906024661878 207.200 > 97 107 Pb 0.35913584707246 0.91666666666667 0.80906024661878 207.200 > 97 108 Pb 0.85913584707246 0.91666666666667 0.80906024661878 207.200 > 97 109 Pb 0.14086415292754 0.08333333333333 0.19093975338122 207.200 > 109 110 Pb 0.64086415292754 0.08333333333333 0.19093975338122 207.200 > 109 111 Pb 0.14086415292754 0.41666666666667 0.19093975338122 207.200 > 109 112 Pb 0.64086415292754 0.41666666666667 0.19093975338122 207.200 > 109 113 Pb 0.14086415292754 0.75000000000000 0.19093975338122 207.200 > 109 114 Pb 0.64086415292754 0.75000000000000 0.19093975338122 207.200 > 109 115 Pb 0.14086415292754 0.08333333333333 0.69093975338122 207.200 > 109 116 Pb 0.64086415292754 0.08333333333333 0.69093975338122 207.200 > 109 117 Pb 0.14086415292754 0.41666666666667 0.69093975338122 207.200 > 109 118 Pb 0.64086415292754 0.41666666666667 0.69093975338122 207.200 > 109 119 Pb 0.14086415292754 0.75000000000000 0.69093975338122 207.200 > 109 120 Pb 0.64086415292754 0.75000000000000 0.69093975338122 207.200 > 109 121 Pb 0.10913584707246 0.25000000000000 0.44093975338122 207.200 > 121 122 Pb 0.60913584707246 0.25000000000000 0.44093975338122 207.200 > 121 123 Pb 0.10913584707246 0.58333333333333 0.44093975338122 207.200 > 121 124 Pb 0.60913584707246 0.58333333333333 0.44093975338122 207.200 > 121 125 Pb 0.10913584707246 0.91666666666667 0.44093975338122 207.200 > 121 126 Pb 0.60913584707246 0.91666666666667 0.44093975338122 207.200 > 121 127 Pb 0.10913584707246 0.25000000000000 0.94093975338122 207.200 > 121 128 Pb 0.60913584707246 0.25000000000000 0.94093975338122 207.200 > 121 129 Pb 0.10913584707246 0.58333333333333 0.94093975338122 207.200 > 121 130 Pb 0.60913584707246 0.58333333333333 0.94093975338122 207.200 > 121 131 Pb 0.10913584707246 0.91666666666667 0.94093975338122 207.200 > 121 132 Pb 0.60913584707246 0.91666666666667 0.94093975338122 207.200 > 121 133 Pb 0.39086415292754 0.08333333333333 0.05906024661878 207.200 > 133 134 Pb 0.89086415292754 0.08333333333333 0.05906024661878 207.200 > 133 135 Pb 0.39086415292754 0.41666666666667 0.05906024661878 207.200 > 133 136 Pb 0.89086415292754 0.41666666666667 0.05906024661878 207.200 > 133 137 Pb 0.39086415292754 0.75000000000000 0.05906024661878 207.200 > 133 138 Pb 0.89086415292754 0.75000000000000 0.05906024661878 207.200 > 133 139 Pb 0.39086415292754 0.08333333333333 0.55906024661878 207.200 > 133 140 Pb 0.89086415292754 0.08333333333333 0.55906024661878 207.200 > 133 141 Pb 0.39086415292754 0.41666666666667 0.55906024661878 207.200 > 133 142 Pb 0.89086415292754 0.41666666666667 0.55906024661878 207.200 > 133 143 Pb 0.39086415292754 0.75000000000000 0.55906024661878 207.200 > 133 144 Pb 0.89086415292754 0.75000000000000 0.55906024661878 207.200 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7470493 0.0000000 0.0000000 0.0000000 8.0374090 0.0000000 0.0000000 0.0000000 7.5405554 -------------------------- Born effective charges -------------------------- 1 Cl -2.1749677 0.0000000 -0.3774483 0.0000000 -2.3463195 0.0000000 -0.4032106 0.0000000 -2.1620984 2 Cl -2.1749677 0.0000000 0.3774483 0.0000000 -2.3463195 0.0000000 0.4032106 0.0000000 -2.1620984 3 Cl -2.1749677 0.0000000 0.3774483 0.0000000 -2.3463195 0.0000000 0.4032106 0.0000000 -2.1620984 4 Cl -2.1749677 0.0000000 -0.3774483 0.0000000 -2.3463195 0.0000000 -0.4032106 0.0000000 -2.1620984 5 I -2.1160914 0.0000000 0.2834756 0.0000000 -2.2188175 0.0000000 0.3067517 0.0000000 -1.7968558 6 I -2.1160914 0.0000000 -0.2834756 0.0000000 -2.2188175 0.0000000 -0.3067517 0.0000000 -1.7968558 7 I -2.1160914 0.0000000 -0.2834756 0.0000000 -2.2188175 0.0000000 -0.3067517 0.0000000 -1.7968558 8 I -2.1160914 0.0000000 0.2834756 0.0000000 -2.2188175 0.0000000 0.3067517 0.0000000 -1.7968558 9 Pb 4.2910591 0.0000000 -0.1669693 0.0000000 4.5651370 0.0000000 -0.0861559 0.0000000 3.9589542 10 Pb 4.2910591 0.0000000 -0.1669693 0.0000000 4.5651370 0.0000000 -0.0861559 0.0000000 3.9589542 11 Pb 4.2910591 0.0000000 0.1669693 0.0000000 4.5651370 0.0000000 0.0861559 0.0000000 3.9589542 12 Pb 4.2910591 0.0000000 0.1669693 0.0000000 4.5651370 0.0000000 0.0861559 0.0000000 3.9589542 ---------------------------------------------------------------------------- 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 05:17:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:59]------------------------- Compiled with OpenMP support (max 48 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 8.031156010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.573684540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.482372099999999 Atomic positions (fractional): 1 Cl 0.64028393489801 0.25000000000000 0.43832770017868 35.453 2 Cl 0.85971606510199 0.75000000000000 0.93832770017869 35.453 3 Cl 0.14028393489801 0.25000000000000 0.06167229982132 35.453 4 Cl 0.35971606510199 0.75000000000000 0.56167229982131 35.453 5 I 0.46792366382644 0.75000000000000 0.16973512608322 126.904 6 I 0.03207633617356 0.25000000000000 0.66973512608322 126.904 7 I 0.96792366382644 0.75000000000000 0.33026487391678 126.904 8 I 0.53207633617356 0.25000000000000 0.83026487391678 126.904 9 Pb 0.71827169414493 0.75000000000000 0.61812049323757 207.200 10 Pb 0.28172830585507 0.25000000000000 0.38187950676243 207.200 11 Pb 0.21827169414493 0.75000000000000 0.88187950676243 207.200 12 Pb 0.78172830585507 0.25000000000000 0.11812049323757 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.062312020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.721053620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.964744199999998 Atomic positions (fractional): 1 Cl 0.32014196744900 0.08333333333333 0.21916385008934 35.453 > 1 2 Cl 0.82014196744900 0.08333333333333 0.21916385008934 35.453 > 1 3 Cl 0.32014196744900 0.41666666666667 0.21916385008934 35.453 > 1 4 Cl 0.82014196744900 0.41666666666667 0.21916385008934 35.453 > 1 5 Cl 0.32014196744900 0.75000000000000 0.21916385008934 35.453 > 1 6 Cl 0.82014196744900 0.75000000000000 0.21916385008934 35.453 > 1 7 Cl 0.32014196744900 0.08333333333333 0.71916385008934 35.453 > 1 8 Cl 0.82014196744900 0.08333333333333 0.71916385008934 35.453 > 1 9 Cl 0.32014196744900 0.41666666666667 0.71916385008934 35.453 > 1 10 Cl 0.82014196744900 0.41666666666667 0.71916385008934 35.453 > 1 11 Cl 0.32014196744900 0.75000000000000 0.71916385008934 35.453 > 1 12 Cl 0.82014196744900 0.75000000000000 0.71916385008934 35.453 > 1 13 Cl 0.42985803255100 0.25000000000000 0.46916385008934 35.453 > 13 14 Cl 0.92985803255100 0.25000000000000 0.46916385008934 35.453 > 13 15 Cl 0.42985803255100 0.58333333333333 0.46916385008934 35.453 > 13 16 Cl 0.92985803255100 0.58333333333333 0.46916385008934 35.453 > 13 17 Cl 0.42985803255100 0.91666666666667 0.46916385008934 35.453 > 13 18 Cl 0.92985803255100 0.91666666666667 0.46916385008934 35.453 > 13 19 Cl 0.42985803255100 0.25000000000000 0.96916385008934 35.453 > 13 20 Cl 0.92985803255100 0.25000000000000 0.96916385008934 35.453 > 13 21 Cl 0.42985803255100 0.58333333333333 0.96916385008934 35.453 > 13 22 Cl 0.92985803255100 0.58333333333333 0.96916385008934 35.453 > 13 23 Cl 0.42985803255100 0.91666666666667 0.96916385008934 35.453 > 13 24 Cl 0.92985803255100 0.91666666666667 0.96916385008934 35.453 > 13 25 Cl 0.07014196744900 0.08333333333333 0.03083614991066 35.453 > 25 26 Cl 0.57014196744900 0.08333333333333 0.03083614991066 35.453 > 25 27 Cl 0.07014196744900 0.41666666666667 0.03083614991066 35.453 > 25 28 Cl 0.57014196744900 0.41666666666667 0.03083614991066 35.453 > 25 29 Cl 0.07014196744900 0.75000000000000 0.03083614991066 35.453 > 25 30 Cl 0.57014196744900 0.75000000000000 0.03083614991066 35.453 > 25 31 Cl 0.07014196744900 0.08333333333333 0.53083614991066 35.453 > 25 32 Cl 0.57014196744900 0.08333333333333 0.53083614991066 35.453 > 25 33 Cl 0.07014196744900 0.41666666666667 0.53083614991066 35.453 > 25 34 Cl 0.57014196744900 0.41666666666667 0.53083614991066 35.453 > 25 35 Cl 0.07014196744900 0.75000000000000 0.53083614991066 35.453 > 25 36 Cl 0.57014196744900 0.75000000000000 0.53083614991066 35.453 > 25 37 Cl 0.17985803255100 0.25000000000000 0.28083614991066 35.453 > 37 38 Cl 0.67985803255100 0.25000000000000 0.28083614991066 35.453 > 37 39 Cl 0.17985803255100 0.58333333333333 0.28083614991066 35.453 > 37 40 Cl 0.67985803255100 0.58333333333333 0.28083614991066 35.453 > 37 41 Cl 0.17985803255100 0.91666666666667 0.28083614991066 35.453 > 37 42 Cl 0.67985803255100 0.91666666666667 0.28083614991066 35.453 > 37 43 Cl 0.17985803255100 0.25000000000000 0.78083614991066 35.453 > 37 44 Cl 0.67985803255100 0.25000000000000 0.78083614991066 35.453 > 37 45 Cl 0.17985803255100 0.58333333333333 0.78083614991066 35.453 > 37 46 Cl 0.67985803255100 0.58333333333333 0.78083614991066 35.453 > 37 47 Cl 0.17985803255100 0.91666666666667 0.78083614991066 35.453 > 37 48 Cl 0.67985803255100 0.91666666666667 0.78083614991066 35.453 > 37 49 I 0.23396183191322 0.25000000000000 0.08486756304161 126.904 > 49 50 I 0.73396183191322 0.25000000000000 0.08486756304161 126.904 > 49 51 I 0.23396183191322 0.58333333333333 0.08486756304161 126.904 > 49 52 I 0.73396183191322 0.58333333333333 0.08486756304161 126.904 > 49 53 I 0.23396183191322 0.91666666666667 0.08486756304161 126.904 > 49 54 I 0.73396183191322 0.91666666666667 0.08486756304161 126.904 > 49 55 I 0.23396183191322 0.25000000000000 0.58486756304161 126.904 > 49 56 I 0.73396183191322 0.25000000000000 0.58486756304161 126.904 > 49 57 I 0.23396183191322 0.58333333333333 0.58486756304161 126.904 > 49 58 I 0.73396183191322 0.58333333333333 0.58486756304161 126.904 > 49 59 I 0.23396183191322 0.91666666666667 0.58486756304161 126.904 > 49 60 I 0.73396183191322 0.91666666666667 0.58486756304161 126.904 > 49 61 I 0.01603816808678 0.08333333333333 0.33486756304161 126.904 > 61 62 I 0.51603816808678 0.08333333333333 0.33486756304161 126.904 > 61 63 I 0.01603816808678 0.41666666666667 0.33486756304161 126.904 > 61 64 I 0.51603816808678 0.41666666666667 0.33486756304161 126.904 > 61 65 I 0.01603816808678 0.75000000000000 0.33486756304161 126.904 > 61 66 I 0.51603816808678 0.75000000000000 0.33486756304161 126.904 > 61 67 I 0.01603816808678 0.08333333333333 0.83486756304161 126.904 > 61 68 I 0.51603816808678 0.08333333333333 0.83486756304161 126.904 > 61 69 I 0.01603816808678 0.41666666666667 0.83486756304161 126.904 > 61 70 I 0.51603816808678 0.41666666666667 0.83486756304161 126.904 > 61 71 I 0.01603816808678 0.75000000000000 0.83486756304161 126.904 > 61 72 I 0.51603816808678 0.75000000000000 0.83486756304161 126.904 > 61 73 I 0.48396183191322 0.25000000000000 0.16513243695839 126.904 > 73 74 I 0.98396183191322 0.25000000000000 0.16513243695839 126.904 > 73 75 I 0.48396183191322 0.58333333333333 0.16513243695839 126.904 > 73 76 I 0.98396183191322 0.58333333333333 0.16513243695839 126.904 > 73 77 I 0.48396183191322 0.91666666666667 0.16513243695839 126.904 > 73 78 I 0.98396183191322 0.91666666666667 0.16513243695839 126.904 > 73 79 I 0.48396183191322 0.25000000000000 0.66513243695839 126.904 > 73 80 I 0.98396183191322 0.25000000000000 0.66513243695839 126.904 > 73 81 I 0.48396183191322 0.58333333333333 0.66513243695839 126.904 > 73 82 I 0.98396183191322 0.58333333333333 0.66513243695839 126.904 > 73 83 I 0.48396183191322 0.91666666666667 0.66513243695839 126.904 > 73 84 I 0.98396183191322 0.91666666666667 0.66513243695839 126.904 > 73 85 I 0.26603816808678 0.08333333333333 0.41513243695839 126.904 > 85 86 I 0.76603816808678 0.08333333333333 0.41513243695839 126.904 > 85 87 I 0.26603816808678 0.41666666666667 0.41513243695839 126.904 > 85 88 I 0.76603816808678 0.41666666666667 0.41513243695839 126.904 > 85 89 I 0.26603816808678 0.75000000000000 0.41513243695839 126.904 > 85 90 I 0.76603816808678 0.75000000000000 0.41513243695839 126.904 > 85 91 I 0.26603816808678 0.08333333333333 0.91513243695839 126.904 > 85 92 I 0.76603816808678 0.08333333333333 0.91513243695839 126.904 > 85 93 I 0.26603816808678 0.41666666666667 0.91513243695839 126.904 > 85 94 I 0.76603816808678 0.41666666666667 0.91513243695839 126.904 > 85 95 I 0.26603816808678 0.75000000000000 0.91513243695839 126.904 > 85 96 I 0.76603816808678 0.75000000000000 0.91513243695839 126.904 > 85 97 Pb 0.35913584707246 0.25000000000000 0.30906024661878 207.200 > 97 98 Pb 0.85913584707246 0.25000000000000 0.30906024661878 207.200 > 97 99 Pb 0.35913584707246 0.58333333333333 0.30906024661878 207.200 > 97 100 Pb 0.85913584707246 0.58333333333333 0.30906024661878 207.200 > 97 101 Pb 0.35913584707246 0.91666666666667 0.30906024661878 207.200 > 97 102 Pb 0.85913584707246 0.91666666666667 0.30906024661878 207.200 > 97 103 Pb 0.35913584707246 0.25000000000000 0.80906024661878 207.200 > 97 104 Pb 0.85913584707246 0.25000000000000 0.80906024661878 207.200 > 97 105 Pb 0.35913584707246 0.58333333333333 0.80906024661878 207.200 > 97 106 Pb 0.85913584707246 0.58333333333333 0.80906024661878 207.200 > 97 107 Pb 0.35913584707246 0.91666666666667 0.80906024661878 207.200 > 97 108 Pb 0.85913584707246 0.91666666666667 0.80906024661878 207.200 > 97 109 Pb 0.14086415292754 0.08333333333333 0.19093975338122 207.200 > 109 110 Pb 0.64086415292754 0.08333333333333 0.19093975338122 207.200 > 109 111 Pb 0.14086415292754 0.41666666666667 0.19093975338122 207.200 > 109 112 Pb 0.64086415292754 0.41666666666667 0.19093975338122 207.200 > 109 113 Pb 0.14086415292754 0.75000000000000 0.19093975338122 207.200 > 109 114 Pb 0.64086415292754 0.75000000000000 0.19093975338122 207.200 > 109 115 Pb 0.14086415292754 0.08333333333333 0.69093975338122 207.200 > 109 116 Pb 0.64086415292754 0.08333333333333 0.69093975338122 207.200 > 109 117 Pb 0.14086415292754 0.41666666666667 0.69093975338122 207.200 > 109 118 Pb 0.64086415292754 0.41666666666667 0.69093975338122 207.200 > 109 119 Pb 0.14086415292754 0.75000000000000 0.69093975338122 207.200 > 109 120 Pb 0.64086415292754 0.75000000000000 0.69093975338122 207.200 > 109 121 Pb 0.10913584707246 0.25000000000000 0.44093975338122 207.200 > 121 122 Pb 0.60913584707246 0.25000000000000 0.44093975338122 207.200 > 121 123 Pb 0.10913584707246 0.58333333333333 0.44093975338122 207.200 > 121 124 Pb 0.60913584707246 0.58333333333333 0.44093975338122 207.200 > 121 125 Pb 0.10913584707246 0.91666666666667 0.44093975338122 207.200 > 121 126 Pb 0.60913584707246 0.91666666666667 0.44093975338122 207.200 > 121 127 Pb 0.10913584707246 0.25000000000000 0.94093975338122 207.200 > 121 128 Pb 0.60913584707246 0.25000000000000 0.94093975338122 207.200 > 121 129 Pb 0.10913584707246 0.58333333333333 0.94093975338122 207.200 > 121 130 Pb 0.60913584707246 0.58333333333333 0.94093975338122 207.200 > 121 131 Pb 0.10913584707246 0.91666666666667 0.94093975338122 207.200 > 121 132 Pb 0.60913584707246 0.91666666666667 0.94093975338122 207.200 > 121 133 Pb 0.39086415292754 0.08333333333333 0.05906024661878 207.200 > 133 134 Pb 0.89086415292754 0.08333333333333 0.05906024661878 207.200 > 133 135 Pb 0.39086415292754 0.41666666666667 0.05906024661878 207.200 > 133 136 Pb 0.89086415292754 0.41666666666667 0.05906024661878 207.200 > 133 137 Pb 0.39086415292754 0.75000000000000 0.05906024661878 207.200 > 133 138 Pb 0.89086415292754 0.75000000000000 0.05906024661878 207.200 > 133 139 Pb 0.39086415292754 0.08333333333333 0.55906024661878 207.200 > 133 140 Pb 0.89086415292754 0.08333333333333 0.55906024661878 207.200 > 133 141 Pb 0.39086415292754 0.41666666666667 0.55906024661878 207.200 > 133 142 Pb 0.89086415292754 0.41666666666667 0.55906024661878 207.200 > 133 143 Pb 0.39086415292754 0.75000000000000 0.55906024661878 207.200 > 133 144 Pb 0.89086415292754 0.75000000000000 0.55906024661878 207.200 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7470493 0.0000000 0.0000000 0.0000000 8.0374090 0.0000000 0.0000000 0.0000000 7.5405554 -------------------------- Born effective charges -------------------------- 1 Cl -2.1749677 0.0000000 -0.3774483 0.0000000 -2.3463195 0.0000000 -0.4032106 0.0000000 -2.1620984 2 Cl -2.1749677 0.0000000 0.3774483 0.0000000 -2.3463195 0.0000000 0.4032106 0.0000000 -2.1620984 3 Cl -2.1749677 0.0000000 0.3774483 0.0000000 -2.3463195 0.0000000 0.4032106 0.0000000 -2.1620984 4 Cl -2.1749677 0.0000000 -0.3774483 0.0000000 -2.3463195 0.0000000 -0.4032106 0.0000000 -2.1620984 5 I -2.1160914 0.0000000 0.2834756 0.0000000 -2.2188175 0.0000000 0.3067517 0.0000000 -1.7968558 6 I -2.1160914 0.0000000 -0.2834756 0.0000000 -2.2188175 0.0000000 -0.3067517 0.0000000 -1.7968558 7 I -2.1160914 0.0000000 -0.2834756 0.0000000 -2.2188175 0.0000000 -0.3067517 0.0000000 -1.7968558 8 I -2.1160914 0.0000000 0.2834756 0.0000000 -2.2188175 0.0000000 0.3067517 0.0000000 -1.7968558 9 Pb 4.2910591 0.0000000 -0.1669693 0.0000000 4.5651370 0.0000000 -0.0861559 0.0000000 3.9589542 10 Pb 4.2910591 0.0000000 -0.1669693 0.0000000 4.5651370 0.0000000 -0.0861559 0.0000000 3.9589542 11 Pb 4.2910591 0.0000000 0.1669693 0.0000000 4.5651370 0.0000000 0.0861559 0.0000000 3.9589542 12 Pb 4.2910591 0.0000000 0.1669693 0.0000000 4.5651370 0.0000000 0.0861559 0.0000000 3.9589542 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 11 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: 311, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 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 0.625 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 12.676 0.000 0.000) 12.676 0.371 ( 15.898 0.000 0.000) 15.898 0.539 ( 17.594 0.000 0.000) 17.594 0.684 ( 11.158 0.000 0.000) 11.158 0.721 ( 2.936 0.000 0.000) 2.936 0.985 ( -2.293 0.000 0.000) 2.293 1.049 ( -1.933 0.000 0.000) 1.933 1.120 ( -10.452 0.000 0.000) 10.452 1.309 ( 6.865 0.000 0.000) 6.865 1.375 ( -15.719 0.000 0.000) 15.719 1.571 ( 0.135 0.000 0.000) 0.135 1.895 ( -0.161 0.000 0.000) 0.161 1.916 ( 0.824 0.000 0.000) 0.824 1.995 ( 0.391 0.000 0.000) 0.391 2.028 ( -3.156 0.000 0.000) 3.156 2.074 ( 8.262 0.000 0.000) 8.262 2.160 ( -1.578 0.000 0.000) 1.578 2.198 ( 0.944 0.000 0.000) 0.944 2.271 ( 3.391 0.000 0.000) 3.391 2.375 ( -1.672 0.000 0.000) 1.672 2.410 ( -0.835 0.000 0.000) 0.835 2.462 ( -3.423 0.000 0.000) 3.423 2.723 ( -0.018 0.000 0.000) 0.018 2.869 ( -1.951 0.000 0.000) 1.951 4.137 ( 1.380 0.000 0.000) 1.380 4.219 ( 1.338 0.000 0.000) 1.338 4.317 ( -0.111 0.000 0.000) 0.111 4.361 ( -2.478 0.000 0.000) 2.478 4.625 ( -0.023 0.000 0.000) 0.023 4.675 ( -3.610 0.000 0.000) 3.610 4.937 ( 8.151 0.000 0.000) 8.151 5.168 ( 1.169 0.000 0.000) 1.169 5.197 ( 0.121 0.000 0.000) 0.121 5.248 ( 0.045 0.000 0.000) 0.045 5.249 ( 0.918 0.000 0.000) 0.918 5.869 ( -6.341 0.000 0.000) 6.341 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 10.795 0.000 0.000) 10.795 0.640 ( 10.047 0.000 0.000) 10.047 0.653 ( 2.352 0.000 0.000) 2.352 0.803 ( 4.670 0.000 0.000) 4.670 0.878 ( -10.880 0.000 0.000) 10.880 0.916 ( -4.332 0.000 0.000) 4.332 0.991 ( -3.611 0.000 0.000) 3.611 1.001 ( -8.380 0.000 0.000) 8.380 1.193 ( 17.179 0.000 0.000) 17.179 1.506 ( 11.402 0.000 0.000) 11.402 1.604 ( 2.837 0.000 0.000) 2.837 1.825 ( -4.811 0.000 0.000) 4.811 1.895 ( -4.629 0.000 0.000) 4.629 1.926 ( -6.847 0.000 0.000) 6.847 1.995 ( -0.012 0.000 0.000) 0.012 2.080 ( -5.689 0.000 0.000) 5.689 2.227 ( 1.802 0.000 0.000) 1.802 2.268 ( 8.274 0.000 0.000) 8.274 2.320 ( 1.412 0.000 0.000) 1.412 2.328 ( -2.666 0.000 0.000) 2.666 2.385 ( -1.502 0.000 0.000) 1.502 2.413 ( -0.654 0.000 0.000) 0.654 2.731 ( 0.777 0.000 0.000) 0.777 2.816 ( -2.966 0.000 0.000) 2.966 4.176 ( 2.325 0.000 0.000) 2.325 4.254 ( 1.844 0.000 0.000) 1.844 4.299 ( -3.299 0.000 0.000) 3.299 4.310 ( -0.603 0.000 0.000) 0.603 4.619 ( -0.459 0.000 0.000) 0.459 4.623 ( -1.411 0.000 0.000) 1.411 5.105 ( 7.082 0.000 0.000) 7.082 5.193 ( 0.923 0.000 0.000) 0.923 5.202 ( 0.388 0.000 0.000) 0.388 5.232 ( -0.920 0.000 0.000) 0.920 5.308 ( 4.779 0.000 0.000) 4.779 5.691 ( -10.266 0.000 0.000) 10.266 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -2.140 0.000 0.000) 2.140 0.710 ( 2.140 0.000 0.000) 2.140 0.751 ( -9.177 0.000 0.000) 9.177 0.751 ( 9.177 0.000 0.000) 9.177 0.805 ( -6.384 0.000 0.000) 6.384 0.805 ( 6.384 0.000 0.000) 6.384 0.903 ( -4.744 0.000 0.000) 4.744 0.903 ( 4.744 0.000 0.000) 4.744 1.593 ( -13.145 0.000 0.000) 13.145 1.593 ( 13.145 0.000 0.000) 13.145 1.741 ( -0.043 0.000 0.000) 0.043 1.741 ( 0.043 0.000 0.000) 0.043 1.743 ( -10.597 0.000 0.000) 10.597 1.743 ( 10.597 0.000 0.000) 10.597 2.007 ( -1.459 0.000 0.000) 1.459 2.007 ( 1.459 0.000 0.000) 1.459 2.272 ( -2.520 0.000 0.000) 2.520 2.272 ( 2.520 0.000 0.000) 2.520 2.350 ( -1.605 0.000 0.000) 1.605 2.350 ( 1.605 0.000 0.000) 1.605 2.388 ( -2.985 0.000 0.000) 2.985 2.388 ( 2.985 0.000 0.000) 2.985 2.760 ( -2.116 0.000 0.000) 2.116 2.760 ( 2.116 0.000 0.000) 2.116 4.232 ( -3.011 0.000 0.000) 3.011 4.232 ( 3.011 0.000 0.000) 3.011 4.289 ( -1.395 0.000 0.000) 1.395 4.289 ( 1.395 0.000 0.000) 1.395 4.611 ( -0.101 0.000 0.000) 0.101 4.611 ( 0.101 0.000 0.000) 0.101 5.192 ( -1.488 0.000 0.000) 1.488 5.192 ( 1.488 0.000 0.000) 1.488 5.214 ( -0.755 0.000 0.000) 0.755 5.214 ( 0.755 0.000 0.000) 0.755 5.470 ( -10.226 0.000 0.000) 10.226 5.470 ( 10.226 0.000 0.000) 10.226 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 15.934 0.000) 15.934 0.357 ( 0.000 16.387 0.000) 16.387 0.516 ( 0.000 23.487 0.000) 23.487 0.667 ( 0.000 5.758 0.000) 5.758 0.893 ( 0.000 17.476 0.000) 17.476 0.979 ( 0.000 -2.741 0.000) 2.741 1.102 ( 0.000 2.775 0.000) 2.775 1.243 ( 0.000 0.643 0.000) 0.643 1.414 ( 0.000 6.590 0.000) 6.590 1.611 ( 0.000 3.197 0.000) 3.197 1.615 ( 0.000 -2.454 0.000) 2.454 1.795 ( 0.000 -1.427 0.000) 1.427 1.881 ( 0.000 -2.403 0.000) 2.403 1.997 ( 0.000 -1.047 0.000) 1.047 2.010 ( 0.000 0.980 0.000) 0.980 2.040 ( 0.000 -1.964 0.000) 1.964 2.163 ( 0.000 -1.376 0.000) 1.376 2.189 ( 0.000 -0.090 0.000) 0.090 2.210 ( 0.000 -1.023 0.000) 1.023 2.364 ( 0.000 -2.873 0.000) 2.873 2.389 ( 0.000 -2.842 0.000) 2.842 2.488 ( 0.000 -1.300 0.000) 1.300 2.672 ( 0.000 -5.030 0.000) 5.030 2.872 ( 0.000 -1.879 0.000) 1.879 4.024 ( 0.000 -0.504 0.000) 0.504 4.083 ( 0.000 -3.667 0.000) 3.667 4.173 ( 0.000 -2.983 0.000) 2.983 4.389 ( 0.000 -0.090 0.000) 0.090 4.752 ( 0.000 -4.507 0.000) 4.507 4.752 ( 0.000 -0.800 0.000) 0.800 5.090 ( 0.000 -6.110 0.000) 6.110 5.186 ( 0.000 -1.660 0.000) 1.660 5.259 ( 0.000 2.743 0.000) 2.743 5.309 ( 0.000 4.393 0.000) 4.393 5.396 ( 0.000 -3.433 0.000) 3.433 5.520 ( 0.000 0.132 0.000) 0.132 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 7.578 6.077 0.000) 9.714 0.427 ( 6.765 11.417 0.000) 13.270 0.680 ( 1.607 3.269 0.000) 3.642 0.838 ( 14.736 15.324 0.000) 21.259 0.937 ( 7.268 18.380 0.000) 19.765 0.939 ( -4.047 -3.434 0.000) 5.308 1.084 ( -2.445 3.524 0.000) 4.289 1.156 ( -6.540 2.168 0.000) 6.890 1.333 ( -2.019 5.473 0.000) 5.834 1.383 ( -12.622 0.349 0.000) 12.627 1.602 ( 0.229 3.130 0.000) 3.138 1.918 ( 2.263 -0.205 0.000) 2.272 1.925 ( -0.177 2.261 0.000) 2.268 1.997 ( -4.047 -3.017 0.000) 5.048 2.005 ( 4.966 -1.841 0.000) 5.296 2.018 ( 2.369 -2.315 0.000) 3.313 2.157 ( -0.547 -0.579 0.000) 0.796 2.201 ( 1.424 -0.100 0.000) 1.427 2.249 ( 2.667 -1.937 0.000) 3.296 2.345 ( -1.650 -2.805 0.000) 3.255 2.407 ( 0.398 -1.734 0.000) 1.779 2.453 ( -3.068 -0.911 0.000) 3.201 2.655 ( -1.328 -6.282 0.000) 6.421 2.798 ( -4.641 -4.476 0.000) 6.448 4.097 ( 1.300 -3.701 0.000) 3.923 4.120 ( 5.008 -6.059 0.000) 7.861 4.185 ( 1.193 -3.143 0.000) 3.362 4.385 ( -0.784 -0.236 0.000) 0.819 4.677 ( -2.568 -0.376 0.000) 2.595 4.847 ( -12.993 4.928 0.000) 13.897 4.863 ( 5.812 -5.636 0.000) 8.096 5.166 ( -1.570 -1.616 0.000) 2.253 5.251 ( -0.026 4.629 0.000) 4.629 5.264 ( 0.387 2.268 0.000) 2.300 5.328 ( 1.855 5.440 0.000) 5.748 5.736 ( 1.681 -8.971 0.000) 9.127 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 10.477 -3.891 0.000) 11.176 0.583 ( 7.723 5.468 0.000) 9.463 0.721 ( 2.511 2.722 0.000) 3.704 0.813 ( -7.118 -2.591 0.000) 7.575 0.929 ( -0.716 6.947 0.000) 6.984 0.963 ( -6.965 1.806 0.000) 7.195 1.044 ( -7.550 7.952 0.000) 10.966 1.079 ( -2.223 7.421 0.000) 7.747 1.342 ( 14.764 12.442 0.000) 19.308 1.463 ( 11.810 -2.255 0.000) 12.023 1.636 ( 2.686 3.098 0.000) 4.100 1.856 ( -4.369 2.963 0.000) 5.279 1.858 ( -8.143 -4.012 0.000) 9.078 1.944 ( -1.968 2.283 0.000) 3.014 2.017 ( 0.450 2.047 0.000) 2.095 2.110 ( -4.420 2.572 0.000) 5.114 2.158 ( 4.691 -5.621 0.000) 7.321 2.266 ( 4.892 -1.144 0.000) 5.024 2.281 ( -1.197 -3.412 0.000) 3.616 2.316 ( 0.722 -1.641 0.000) 1.793 2.396 ( -1.659 -1.472 0.000) 2.218 2.397 ( -1.176 0.354 0.000) 1.228 2.630 ( -0.792 -9.351 0.000) 9.385 2.706 ( -4.154 -9.162 0.000) 10.060 4.134 ( 2.072 -3.848 0.000) 4.370 4.180 ( 1.023 -5.880 0.000) 5.969 4.220 ( 2.128 -3.027 0.000) 3.700 4.342 ( -3.150 -0.274 0.000) 3.162 4.644 ( -0.694 1.167 0.000) 1.358 4.686 ( -3.801 3.403 0.000) 5.101 4.982 ( 5.365 -8.258 0.000) 9.848 5.131 ( -2.028 -4.252 0.000) 4.711 5.266 ( 0.877 3.154 0.000) 3.273 5.273 ( 0.429 2.303 0.000) 2.343 5.391 ( 4.307 5.962 0.000) 7.355 5.661 ( -6.768 -2.207 0.000) 7.119 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -5.093 -1.533 0.000) 5.319 0.689 ( 5.093 -1.533 0.000) 5.319 0.745 ( -6.625 1.041 0.000) 6.706 0.745 ( 6.625 1.041 0.000) 6.706 0.835 ( -3.538 1.027 0.000) 3.684 0.835 ( 3.538 1.027 0.000) 3.684 1.031 ( -2.377 11.780 0.000) 12.017 1.031 ( 2.377 11.780 0.000) 12.017 1.615 ( -10.090 0.094 0.000) 10.090 1.615 ( 10.090 0.094 0.000) 10.090 1.715 ( -4.804 -0.027 0.000) 4.804 1.715 ( 4.804 -0.027 0.000) 4.804 1.810 ( -5.948 5.924 0.000) 8.395 1.810 ( 5.948 5.924 0.000) 8.395 2.038 ( -1.814 2.880 0.000) 3.404 2.038 ( 1.814 2.880 0.000) 3.404 2.229 ( -2.864 -3.907 0.000) 4.844 2.229 ( 2.864 -3.907 0.000) 4.844 2.350 ( -0.805 -2.358 0.000) 2.492 2.350 ( 0.805 -2.358 0.000) 2.492 2.367 ( -0.112 -0.035 0.000) 0.117 2.367 ( 0.112 -0.035 0.000) 0.117 2.638 ( -1.924 -11.131 0.000) 11.296 2.638 ( 1.924 -11.131 0.000) 11.296 4.173 ( -1.427 -4.622 0.000) 4.837 4.173 ( 1.427 -4.622 0.000) 4.837 4.274 ( -3.075 -1.682 0.000) 3.505 4.274 ( 3.075 -1.682 0.000) 3.505 4.645 ( -0.793 2.011 0.000) 2.162 4.645 ( 0.793 2.011 0.000) 2.162 5.075 ( -3.504 -7.536 0.000) 8.311 5.075 ( 3.504 -7.536 0.000) 8.311 5.278 ( -0.125 2.686 0.000) 2.689 5.278 ( 0.125 2.686 0.000) 2.689 5.509 ( -7.010 3.180 0.000) 7.697 5.509 ( 7.010 3.180 0.000) 7.697 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 10.210 0.000) 10.210 0.632 ( 0.000 11.073 0.000) 11.073 0.719 ( 0.000 5.249 0.000) 5.249 0.914 ( 0.000 -3.475 0.000) 3.475 1.048 ( 0.000 23.268 0.000) 23.268 1.115 ( 0.000 -2.783 0.000) 2.783 1.265 ( 0.000 17.354 0.000) 17.354 1.309 ( 0.000 7.091 0.000) 7.091 1.548 ( 0.000 -3.708 0.000) 3.708 1.594 ( 0.000 10.698 0.000) 10.698 1.712 ( 0.000 6.595 0.000) 6.595 1.742 ( 0.000 -2.716 0.000) 2.716 1.784 ( 0.000 -7.809 0.000) 7.809 1.985 ( 0.000 -3.571 0.000) 3.571 1.994 ( 0.000 0.367 0.000) 0.367 2.037 ( 0.000 1.704 0.000) 1.704 2.119 ( 0.000 -3.188 0.000) 3.188 2.179 ( 0.000 -1.884 0.000) 1.884 2.186 ( 0.000 0.168 0.000) 0.168 2.285 ( 0.000 -4.596 0.000) 4.596 2.311 ( 0.000 -4.914 0.000) 4.914 2.458 ( 0.000 -1.702 0.000) 1.702 2.553 ( 0.000 -6.266 0.000) 6.266 2.818 ( 0.000 -3.545 0.000) 3.545 3.994 ( 0.000 -4.814 0.000) 4.814 4.019 ( 0.000 0.244 0.000) 0.244 4.098 ( 0.000 -4.330 0.000) 4.330 4.386 ( 0.000 -0.167 0.000) 0.167 4.662 ( 0.000 -4.095 0.000) 4.095 4.711 ( 0.000 -3.244 0.000) 3.244 4.930 ( 0.000 -9.555 0.000) 9.555 5.087 ( 0.000 -8.526 0.000) 8.526 5.333 ( 0.000 4.261 0.000) 4.261 5.352 ( 0.000 -0.499 0.000) 0.499 5.394 ( 0.000 3.594 0.000) 3.594 5.512 ( 0.000 -1.119 0.000) 1.119 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -3.751 13.625 0.000) 14.132 0.636 ( 2.366 8.574 0.000) 8.894 0.751 ( 1.510 4.001 0.000) 4.277 0.878 ( -3.297 -2.358 0.000) 4.054 1.081 ( -1.643 7.119 0.000) 7.306 1.149 ( 2.943 -0.380 0.000) 2.967 1.197 ( -9.207 4.212 0.000) 10.125 1.334 ( 7.424 19.109 0.000) 20.500 1.424 ( -5.919 6.236 0.000) 8.598 1.538 ( -3.093 13.961 0.000) 14.299 1.686 ( 0.388 4.718 0.000) 4.734 1.868 ( 7.311 -8.040 0.000) 10.867 1.893 ( 6.059 -2.317 0.000) 6.487 1.919 ( -5.621 -4.308 0.000) 7.081 1.978 ( -1.041 2.088 0.000) 2.333 2.048 ( 0.953 2.085 0.000) 2.292 2.119 ( 0.682 -3.808 0.000) 3.868 2.188 ( 0.544 -0.815 0.000) 0.980 2.214 ( 2.041 -1.067 0.000) 2.303 2.273 ( -1.121 -4.206 0.000) 4.352 2.330 ( 1.318 -5.553 0.000) 5.707 2.426 ( -3.060 -1.880 0.000) 3.591 2.512 ( -3.553 -6.949 0.000) 7.805 2.720 ( -7.882 -3.538 0.000) 8.640 4.010 ( 1.463 -4.584 0.000) 4.811 4.053 ( 2.388 -1.573 0.000) 2.859 4.107 ( 0.978 -4.516 0.000) 4.620 4.377 ( -1.217 -0.520 0.000) 1.323 4.644 ( -0.774 -2.718 0.000) 2.826 4.756 ( 3.270 -4.876 0.000) 5.871 4.818 ( -7.746 -5.578 0.000) 9.546 5.067 ( -2.254 -8.597 0.000) 8.887 5.310 ( -0.983 1.608 0.000) 1.885 5.325 ( -0.365 3.478 0.000) 3.498 5.424 ( 2.444 3.808 0.000) 4.525 5.607 ( 4.057 -4.084 0.000) 5.757 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 4.786 6.548 0.000) 8.110 0.695 ( 2.982 5.042 0.000) 5.858 0.779 ( 1.294 2.962 0.000) 3.232 0.794 ( -4.025 0.867 0.000) 4.118 0.953 ( -8.122 -0.908 0.000) 8.172 0.994 ( -9.306 0.809 0.000) 9.342 1.222 ( 3.770 6.108 0.000) 7.178 1.350 ( -2.144 17.604 0.000) 17.734 1.439 ( 2.775 2.729 0.000) 3.892 1.649 ( 12.145 15.325 0.000) 19.554 1.721 ( 0.319 3.727 0.000) 3.741 1.760 ( -6.444 -3.680 0.000) 7.421 1.922 ( -1.995 1.939 0.000) 2.782 1.992 ( 2.061 1.601 0.000) 2.610 2.013 ( 4.359 -5.841 0.000) 7.288 2.081 ( 2.400 2.225 0.000) 3.273 2.142 ( 0.298 -1.710 0.000) 1.736 2.214 ( -2.554 -1.460 0.000) 2.942 2.220 ( 2.471 -3.053 0.000) 3.927 2.264 ( 1.101 -3.171 0.000) 3.357 2.349 ( -3.219 -4.605 0.000) 5.619 2.352 ( 0.838 -6.027 0.000) 6.085 2.429 ( -3.805 -7.497 0.000) 8.408 2.542 ( -8.713 -5.354 0.000) 10.227 4.048 ( 1.958 -4.280 0.000) 4.706 4.088 ( 0.691 -3.461 0.000) 3.529 4.145 ( 2.860 -4.376 0.000) 5.228 4.322 ( -4.055 -1.495 0.000) 4.321 4.639 ( 0.162 -1.953 0.000) 1.960 4.694 ( -3.748 -2.706 0.000) 4.623 4.831 ( 3.842 -6.589 0.000) 7.627 5.000 ( -3.896 -8.670 0.000) 9.506 5.312 ( 0.639 1.635 0.000) 1.756 5.324 ( 0.147 2.655 0.000) 2.659 5.485 ( 3.360 3.142 0.000) 4.600 5.625 ( -1.828 -1.630 0.000) 2.449 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -5.068 1.475 0.000) 5.278 0.681 ( 5.068 1.475 0.000) 5.278 0.792 ( -3.046 3.445 0.000) 4.599 0.792 ( 3.046 3.445 0.000) 4.599 0.848 ( -2.780 0.018 0.000) 2.780 0.848 ( 2.780 0.018 0.000) 2.780 1.295 ( -3.122 13.373 0.000) 13.733 1.295 ( 3.122 13.373 0.000) 13.733 1.559 ( -8.260 -3.550 0.000) 8.990 1.559 ( 8.260 -3.550 0.000) 8.990 1.795 ( -1.407 6.581 0.000) 6.730 1.795 ( 1.407 6.581 0.000) 6.730 1.947 ( -6.039 6.357 0.000) 8.768 1.947 ( 6.039 6.357 0.000) 8.768 2.089 ( -3.478 -0.785 0.000) 3.566 2.089 ( 3.478 -0.785 0.000) 3.566 2.146 ( -3.520 -1.302 0.000) 3.754 2.146 ( 3.520 -1.302 0.000) 3.754 2.272 ( -2.007 -4.517 0.000) 4.943 2.272 ( 2.007 -4.517 0.000) 4.943 2.373 ( -1.421 -4.820 0.000) 5.025 2.373 ( 1.421 -4.820 0.000) 5.025 2.377 ( -6.385 -8.756 0.000) 10.837 2.377 ( 6.385 -8.756 0.000) 10.837 4.082 ( -1.138 -4.190 0.000) 4.342 4.082 ( 1.138 -4.190 0.000) 4.342 4.225 ( -4.681 -3.074 0.000) 5.600 4.225 ( 4.681 -3.074 0.000) 5.600 4.650 ( -1.008 -1.911 0.000) 2.161 4.650 ( 1.008 -1.911 0.000) 2.161 4.915 ( -4.195 -8.080 0.000) 9.104 4.915 ( 4.195 -8.080 0.000) 9.104 5.324 ( -0.298 2.042 0.000) 2.064 5.324 ( 0.298 2.042 0.000) 2.064 5.561 ( -3.753 1.386 0.000) 4.001 5.561 ( 3.753 1.386 0.000) 4.001 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 2.643 0.000) 2.643 0.800 ( 0.000 6.055 0.000) 6.055 0.820 ( 0.000 4.537 0.000) 4.537 0.856 ( 0.000 -2.096 0.000) 2.096 1.031 ( 0.000 -4.196 0.000) 4.196 1.346 ( 0.000 0.834 0.000) 0.834 1.438 ( 0.000 -1.553 0.000) 1.553 1.492 ( 0.000 10.439 0.000) 10.439 1.571 ( 0.000 -13.236 0.000) 13.236 1.597 ( 0.000 14.373 0.000) 14.373 1.757 ( 0.000 7.371 0.000) 7.371 1.845 ( 0.000 5.482 0.000) 5.482 1.858 ( 0.000 12.923 0.000) 12.923 1.908 ( 0.000 -3.698 0.000) 3.698 1.988 ( 0.000 -0.586 0.000) 0.586 2.040 ( 0.000 -3.714 0.000) 3.714 2.069 ( 0.000 0.941 0.000) 0.941 2.140 ( 0.000 -2.103 0.000) 2.103 2.207 ( 0.000 -2.783 0.000) 2.783 2.209 ( 0.000 -4.481 0.000) 4.481 2.221 ( 0.000 3.644 0.000) 3.644 2.407 ( 0.000 -4.162 0.000) 4.162 2.443 ( 0.000 -4.275 0.000) 4.275 2.734 ( 0.000 -4.749 0.000) 4.749 3.906 ( 0.000 -3.876 0.000) 3.876 4.007 ( 0.000 -4.615 0.000) 4.615 4.040 ( 0.000 1.926 0.000) 1.926 4.383 ( 0.000 -0.040 0.000) 0.040 4.595 ( 0.000 -2.651 0.000) 2.651 4.636 ( 0.000 -3.881 0.000) 3.881 4.725 ( 0.000 -10.795 0.000) 10.795 4.882 ( 0.000 -11.135 0.000) 11.135 5.357 ( 0.000 0.474 0.000) 0.474 5.411 ( 0.000 3.271 0.000) 3.271 5.446 ( 0.000 1.709 0.000) 1.709 5.477 ( 0.000 -2.274 0.000) 2.274 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.617 2.127 0.000) 2.214 0.775 ( -2.086 8.857 0.000) 9.099 0.828 ( 0.309 3.236 0.000) 3.251 0.859 ( -0.139 0.597 0.000) 0.613 1.094 ( 5.447 -3.677 0.000) 6.572 1.125 ( -11.201 -0.411 0.000) 11.209 1.258 ( -12.128 -0.329 0.000) 12.132 1.583 ( -1.279 9.104 0.000) 9.193 1.642 ( 9.084 -0.482 0.000) 9.097 1.750 ( 7.149 1.721 0.000) 7.353 1.781 ( 0.557 10.850 0.000) 10.864 1.816 ( -6.202 -4.263 0.000) 7.526 1.831 ( -0.118 13.676 0.000) 13.676 1.895 ( 3.493 1.500 0.000) 3.801 1.979 ( -0.207 -2.108 0.000) 2.118 2.028 ( -0.328 -3.556 0.000) 3.571 2.084 ( 1.333 0.748 0.000) 1.529 2.181 ( 1.676 -3.731 0.000) 4.090 2.196 ( -1.265 -0.619 0.000) 1.408 2.210 ( 0.908 -0.806 0.000) 1.214 2.221 ( 0.055 -1.318 0.000) 1.319 2.364 ( -4.119 -4.308 0.000) 5.960 2.413 ( -2.314 -3.145 0.000) 3.904 2.650 ( -7.247 -3.675 0.000) 8.126 3.926 ( 1.871 -3.708 0.000) 4.153 4.014 ( 0.806 -4.638 0.000) 4.708 4.045 ( 0.226 0.654 0.000) 0.692 4.367 ( -1.915 -0.354 0.000) 1.947 4.586 ( -0.493 -2.722 0.000) 2.766 4.664 ( -4.568 -9.412 0.000) 10.462 4.666 ( 2.329 -4.226 0.000) 4.825 4.864 ( -1.638 -10.590 0.000) 10.716 5.333 ( -0.743 0.806 0.000) 1.096 5.388 ( -1.245 2.597 0.000) 2.880 5.476 ( 1.885 1.468 0.000) 2.389 5.541 ( 3.680 -3.160 0.000) 4.850 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -0.983 9.028 0.000) 9.081 0.759 ( 0.419 1.577 0.000) 1.632 0.828 ( -0.282 1.949 0.000) 1.969 0.852 ( -0.164 3.643 0.000) 3.646 0.946 ( -5.859 0.831 0.000) 5.918 0.990 ( -10.057 -0.279 0.000) 10.061 1.292 ( 9.974 0.260 0.000) 9.978 1.531 ( -2.376 7.514 0.000) 7.881 1.654 ( -7.784 -2.959 0.000) 8.328 1.687 ( -7.158 11.754 0.000) 13.762 1.802 ( 6.477 -7.559 0.000) 9.955 1.858 ( 3.847 6.405 0.000) 7.472 1.935 ( 6.159 12.469 0.000) 13.907 1.976 ( 1.979 -3.069 0.000) 3.652 1.987 ( 0.931 -1.112 0.000) 1.450 2.035 ( 1.220 -6.892 0.000) 7.000 2.119 ( 1.790 -1.288 0.000) 2.205 2.167 ( -1.387 -2.430 0.000) 2.798 2.184 ( -0.252 -1.239 0.000) 1.264 2.223 ( 0.361 -1.402 0.000) 1.448 2.229 ( -1.714 -2.926 0.000) 3.391 2.266 ( -3.522 0.201 0.000) 3.528 2.365 ( -1.715 -1.772 0.000) 2.466 2.485 ( -7.466 -1.679 0.000) 7.652 3.973 ( 2.261 -3.215 0.000) 3.930 4.040 ( -0.803 -1.402 0.000) 1.616 4.053 ( 3.338 -4.661 0.000) 5.733 4.286 ( -5.788 -2.179 0.000) 6.185 4.578 ( -0.300 -3.466 0.000) 3.479 4.591 ( -1.869 -6.855 0.000) 7.105 4.719 ( 2.618 -4.893 0.000) 5.550 4.821 ( -2.364 -8.594 0.000) 8.913 5.337 ( 0.841 0.910 0.000) 1.239 5.370 ( -0.568 1.837 0.000) 1.922 5.515 ( 1.976 0.084 0.000) 1.978 5.582 ( 0.125 -2.901 0.000) 2.903 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -1.569 4.932 0.000) 5.175 0.752 ( 1.569 4.932 0.000) 5.175 0.836 ( -2.288 -0.697 0.000) 2.392 0.836 ( 2.288 -0.697 0.000) 2.392 0.874 ( -1.092 4.608 0.000) 4.736 0.874 ( 1.092 4.608 0.000) 4.736 1.505 ( -9.723 5.731 0.000) 11.287 1.505 ( 9.723 5.731 0.000) 11.287 1.533 ( -2.928 1.821 0.000) 3.448 1.533 ( 2.928 1.821 0.000) 3.448 1.909 ( -1.664 -0.699 0.000) 1.805 1.909 ( 1.664 -0.699 0.000) 1.805 1.953 ( -0.369 0.786 0.000) 0.869 1.953 ( 0.369 0.786 0.000) 0.869 2.079 ( -0.701 -3.503 0.000) 3.572 2.079 ( 0.701 -3.503 0.000) 3.572 2.126 ( -3.095 -4.426 0.000) 5.400 2.126 ( 3.095 -4.426 0.000) 5.400 2.172 ( -1.476 1.012 0.000) 1.789 2.172 ( 1.476 1.012 0.000) 1.789 2.239 ( -0.869 0.718 0.000) 1.127 2.239 ( 0.869 0.718 0.000) 1.127 2.374 ( -2.898 -0.347 0.000) 2.918 2.374 ( 2.898 -0.347 0.000) 2.918 4.013 ( -1.652 -2.660 0.000) 3.132 4.013 ( 1.652 -2.660 0.000) 3.132 4.155 ( -6.147 -3.972 0.000) 7.318 4.155 ( 6.147 -3.972 0.000) 7.318 4.575 ( -0.099 -4.816 0.000) 4.817 4.575 ( 0.099 -4.816 0.000) 4.817 4.771 ( -2.406 -6.296 0.000) 6.740 4.771 ( 2.406 -6.296 0.000) 6.740 5.357 ( -0.837 1.222 0.000) 1.482 5.357 ( 0.837 1.222 0.000) 1.482 5.558 ( -1.960 -1.553 0.000) 2.501 5.558 ( 1.960 -1.553 0.000) 2.501 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 -1.263 0.000) 1.263 0.837 ( 0.000 0.312 0.000) 0.312 0.873 ( 0.000 1.188 0.000) 1.188 0.875 ( 0.000 0.534 0.000) 0.534 0.978 ( 0.000 -1.628 0.000) 1.628 1.280 ( 0.000 -15.332 0.000) 15.332 1.302 ( 0.000 -1.608 0.000) 1.608 1.357 ( 0.000 -3.838 0.000) 3.838 1.706 ( 0.000 10.919 0.000) 10.919 1.830 ( 0.000 -0.617 0.000) 0.617 1.849 ( 0.000 -2.150 0.000) 2.150 1.858 ( 0.000 -2.866 0.000) 2.866 1.872 ( 0.000 7.033 0.000) 7.033 2.023 ( 0.000 4.350 0.000) 4.350 2.047 ( 0.000 3.092 0.000) 3.092 2.053 ( 0.000 0.052 0.000) 0.052 2.098 ( 0.000 -1.917 0.000) 1.917 2.116 ( 0.000 11.603 0.000) 11.603 2.181 ( 0.000 0.360 0.000) 0.360 2.193 ( 0.000 3.156 0.000) 3.156 2.291 ( 0.000 -7.034 0.000) 7.034 2.316 ( 0.000 5.237 0.000) 5.237 2.373 ( 0.000 -3.395 0.000) 3.395 2.632 ( 0.000 -5.482 0.000) 5.482 3.845 ( 0.000 -2.104 0.000) 2.104 3.920 ( 0.000 -4.004 0.000) 4.004 4.096 ( 0.000 3.713 0.000) 3.713 4.388 ( 0.000 0.666 0.000) 0.666 4.514 ( 0.000 -10.062 0.000) 10.062 4.554 ( 0.000 -1.510 0.000) 1.510 4.570 ( 0.000 -2.621 0.000) 2.621 4.672 ( 0.000 -9.511 0.000) 9.511 5.363 ( 0.000 0.116 0.000) 0.116 5.428 ( 0.000 -2.440 0.000) 2.440 5.458 ( 0.000 1.483 0.000) 1.483 5.467 ( 0.000 0.588 0.000) 0.588 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.629 -2.054 0.000) 2.148 0.857 ( -0.948 0.223 0.000) 0.974 0.881 ( 1.374 0.680 0.000) 1.533 0.899 ( 1.475 3.286 0.000) 3.602 1.029 ( 6.419 -2.998 0.000) 7.085 1.141 ( -9.009 2.745 0.000) 9.417 1.175 ( -7.390 -6.063 0.000) 9.559 1.465 ( 4.590 -8.857 0.000) 9.976 1.757 ( -4.953 -0.898 0.000) 5.034 1.790 ( -2.546 5.292 0.000) 5.872 1.817 ( 7.271 4.804 0.000) 8.715 1.894 ( 0.976 -0.965 0.000) 1.373 1.905 ( 0.591 -2.048 0.000) 2.132 2.003 ( -1.540 0.715 0.000) 1.698 2.014 ( -2.890 -0.214 0.000) 2.898 2.074 ( -1.215 8.198 0.000) 8.288 2.087 ( 0.983 7.617 0.000) 7.680 2.123 ( 2.202 -1.389 0.000) 2.604 2.195 ( 0.648 -0.482 0.000) 0.807 2.195 ( 0.178 3.654 0.000) 3.658 2.276 ( -1.006 -4.346 0.000) 4.461 2.299 ( -1.411 5.024 0.000) 5.218 2.353 ( -1.618 -3.190 0.000) 3.577 2.572 ( -5.240 -4.173 0.000) 6.698 3.866 ( 1.997 -2.205 0.000) 2.975 3.928 ( 0.894 -3.850 0.000) 3.953 4.078 ( -1.654 2.682 0.000) 3.151 4.359 ( -3.919 -1.137 0.000) 4.081 4.477 ( -1.800 -7.847 0.000) 8.051 4.544 ( -0.756 -1.466 0.000) 1.650 4.592 ( 1.694 -3.140 0.000) 3.568 4.670 ( -0.165 -8.742 0.000) 8.744 5.346 ( -0.442 0.631 0.000) 0.770 5.427 ( -1.640 1.505 0.000) 2.225 5.474 ( 2.781 -3.442 0.000) 4.425 5.487 ( 0.741 -0.152 0.000) 0.757 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 1.768 -1.236 0.000) 2.157 0.844 ( -0.037 3.178 0.000) 3.178 0.881 ( -0.284 -0.499 0.000) 0.574 0.912 ( -1.537 6.002 0.000) 6.196 0.985 ( -4.572 2.606 0.000) 5.262 1.035 ( -5.179 4.122 0.000) 6.620 1.235 ( 11.365 -4.877 0.000) 12.368 1.524 ( 0.687 -12.925 0.000) 12.943 1.657 ( -3.744 3.175 0.000) 4.909 1.715 ( -4.801 8.360 0.000) 9.640 1.877 ( -2.343 -1.805 0.000) 2.957 1.895 ( 0.797 -3.117 0.000) 3.217 1.940 ( -3.892 -3.136 0.000) 4.998 1.965 ( -1.892 -3.387 0.000) 3.880 1.967 ( 4.697 3.722 0.000) 5.993 2.027 ( -1.191 6.509 0.000) 6.617 2.151 ( 2.752 4.330 0.000) 5.131 2.161 ( 0.658 -1.958 0.000) 2.066 2.194 ( -0.485 4.673 0.000) 4.698 2.202 ( 0.829 1.035 0.000) 1.326 2.267 ( -0.357 -1.108 0.000) 1.164 2.274 ( -0.581 3.616 0.000) 3.663 2.326 ( -0.218 -2.103 0.000) 2.115 2.450 ( -5.647 -2.066 0.000) 6.013 3.920 ( 2.826 -2.039 0.000) 3.484 3.968 ( 3.310 -3.769 0.000) 5.016 4.033 ( -2.595 0.646 0.000) 2.674 4.225 ( -7.763 -4.226 0.000) 8.838 4.473 ( 0.850 -3.693 0.000) 3.789 4.524 ( -1.194 -1.684 0.000) 2.065 4.629 ( 1.690 -4.197 0.000) 4.525 4.666 ( -0.292 -7.131 0.000) 7.137 5.353 ( 0.906 0.839 0.000) 1.235 5.398 ( -1.151 1.192 0.000) 1.657 5.497 ( 0.394 -1.624 0.000) 1.671 5.511 ( 0.638 -3.963 0.000) 4.014 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -3.703 2.062 0.000) 4.238 0.818 ( 3.703 2.062 0.000) 4.238 0.873 ( -0.688 4.288 0.000) 4.343 0.873 ( 0.688 4.288 0.000) 4.343 0.965 ( -1.269 4.116 0.000) 4.307 0.965 ( 1.269 4.116 0.000) 4.307 1.452 ( -8.127 -9.951 0.000) 12.849 1.452 ( 8.127 -9.951 0.000) 12.849 1.632 ( -1.764 7.495 0.000) 7.700 1.632 ( 1.764 7.495 0.000) 7.700 1.867 ( -2.042 -1.342 0.000) 2.444 1.867 ( 2.042 -1.342 0.000) 2.444 1.925 ( -1.901 -4.959 0.000) 5.311 1.925 ( 1.901 -4.959 0.000) 5.311 2.019 ( -0.558 2.589 0.000) 2.649 2.019 ( 0.558 2.589 0.000) 2.649 2.167 ( -0.554 3.571 0.000) 3.614 2.167 ( 0.554 3.571 0.000) 3.614 2.201 ( -1.198 1.164 0.000) 1.670 2.201 ( 1.198 1.164 0.000) 1.670 2.268 ( -0.460 1.180 0.000) 1.267 2.268 ( 0.460 1.180 0.000) 1.267 2.358 ( -3.096 -1.280 0.000) 3.350 2.358 ( 3.096 -1.280 0.000) 3.350 3.977 ( -2.697 -1.069 0.000) 2.902 3.977 ( 2.697 -1.069 0.000) 2.902 4.072 ( -6.514 -4.139 0.000) 7.718 4.072 ( 6.514 -4.139 0.000) 7.718 4.497 ( -1.298 -2.355 0.000) 2.689 4.497 ( 1.298 -2.355 0.000) 2.689 4.655 ( -0.816 -5.509 0.000) 5.569 4.655 ( 0.816 -5.509 0.000) 5.569 5.375 ( -1.143 0.861 0.000) 1.431 5.375 ( 1.143 0.861 0.000) 1.431 5.508 ( -0.592 -3.123 0.000) 3.178 5.508 ( 0.592 -3.123 0.000) 3.178 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 5.536 0.000) 5.536 0.858 ( 0.000 -1.085 0.000) 1.085 0.859 ( 0.000 0.807 0.000) 0.807 0.862 ( 0.000 -1.287 0.000) 1.287 0.941 ( 0.000 -2.089 0.000) 2.089 0.996 ( 0.000 -11.635 0.000) 11.635 1.303 ( 0.000 0.996 0.000) 0.996 1.318 ( 0.000 -0.597 0.000) 0.597 1.811 ( 0.000 0.056 0.000) 0.056 1.815 ( 0.000 -0.872 0.000) 0.872 1.819 ( 0.000 -0.982 0.000) 0.982 1.852 ( 0.000 -3.728 0.000) 3.728 1.921 ( 0.000 10.390 0.000) 10.390 2.067 ( 0.000 -1.806 0.000) 1.806 2.079 ( 0.000 0.421 0.000) 0.421 2.095 ( 0.000 2.216 0.000) 2.216 2.103 ( 0.000 1.572 0.000) 1.572 2.135 ( 0.000 -7.932 0.000) 7.932 2.227 ( 0.000 3.626 0.000) 3.626 2.290 ( 0.000 4.449 0.000) 4.449 2.292 ( 0.000 5.108 0.000) 5.108 2.302 ( 0.000 -3.754 0.000) 3.754 2.412 ( 0.000 4.582 0.000) 4.582 2.518 ( 0.000 -5.869 0.000) 5.869 3.826 ( 0.000 0.242 0.000) 0.242 3.854 ( 0.000 -2.490 0.000) 2.490 4.189 ( 0.000 5.689 0.000) 5.689 4.325 ( 0.000 -7.931 0.000) 7.931 4.428 ( 0.000 2.674 0.000) 2.674 4.515 ( 0.000 -6.149 0.000) 6.149 4.534 ( 0.000 -0.542 0.000) 0.542 4.536 ( 0.000 -0.832 0.000) 0.832 5.367 ( 0.000 0.467 0.000) 0.467 5.387 ( 0.000 -1.586 0.000) 1.586 5.474 ( 0.000 0.229 0.000) 0.229 5.474 ( 0.000 0.240 0.000) 0.240 ======================= Grid point 36 (22/72) ======================= q-point: ( 0.17 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.917 2.002 0.000) 2.202 0.820 ( -3.045 -6.451 0.000) 7.134 0.867 ( 1.783 1.556 0.000) 2.366 0.911 ( 3.472 -1.771 0.000) 3.898 1.015 ( 7.506 2.401 0.000) 7.881 1.081 ( 3.643 -3.706 0.000) 5.197 1.220 ( -6.092 4.601 0.000) 7.635 1.318 ( -1.548 -5.731 0.000) 5.937 1.780 ( -1.643 2.970 0.000) 3.394 1.806 ( -0.477 -0.156 0.000) 0.502 1.841 ( -1.056 -3.628 0.000) 3.778 1.847 ( 0.845 -2.672 0.000) 2.802 1.939 ( 1.398 4.649 0.000) 4.854 1.996 ( -3.951 -0.930 0.000) 4.059 2.061 ( -2.539 4.277 0.000) 4.974 2.101 ( 1.041 0.037 0.000) 1.042 2.115 ( 0.140 -0.825 0.000) 0.837 2.166 ( 2.103 -4.478 0.000) 4.947 2.236 ( 0.677 2.002 0.000) 2.113 2.269 ( -1.907 5.986 0.000) 6.283 2.290 ( -0.814 -3.018 0.000) 3.126 2.291 ( -0.088 3.346 0.000) 3.347 2.390 ( -1.961 4.156 0.000) 4.595 2.482 ( -3.310 -4.870 0.000) 5.889 3.844 ( 1.691 -0.013 0.000) 1.691 3.866 ( 1.235 -2.249 0.000) 2.566 4.151 ( -3.382 4.681 0.000) 5.775 4.265 ( -5.321 -6.615 0.000) 8.489 4.436 ( 0.828 2.373 0.000) 2.514 4.522 ( 0.605 -6.058 0.000) 6.088 4.529 ( -0.365 -0.014 0.000) 0.365 4.544 ( 0.643 -1.566 0.000) 1.693 5.366 ( 0.304 1.531 0.000) 1.561 5.410 ( 1.503 -2.869 0.000) 3.239 5.453 ( -1.350 1.178 0.000) 1.792 5.475 ( -0.477 -0.971 0.000) 1.081 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 4.140 1.903 0.000) 4.557 0.831 ( 4.122 -4.354 0.000) 5.995 0.928 ( 3.508 4.650 0.000) 5.825 0.981 ( 2.521 -0.035 0.000) 2.521 1.068 ( -8.145 6.989 0.000) 10.732 1.107 ( -1.156 2.777 0.000) 3.008 1.155 ( 5.095 -2.693 0.000) 5.764 1.265 ( -2.953 -12.279 0.000) 12.629 1.752 ( -0.883 5.357 0.000) 5.429 1.790 ( -1.348 0.053 0.000) 1.349 1.814 ( -1.018 -2.871 0.000) 3.046 1.846 ( -1.159 -3.814 0.000) 3.986 1.917 ( -1.373 2.776 0.000) 3.097 1.992 ( 2.239 -2.296 0.000) 3.207 1.995 ( -3.514 6.355 0.000) 7.262 2.098 ( -1.889 -2.478 0.000) 3.115 2.141 ( 2.825 1.484 0.000) 3.191 2.208 ( 1.685 -3.869 0.000) 4.220 2.227 ( -1.743 5.410 0.000) 5.684 2.246 ( 0.671 2.313 0.000) 2.408 2.280 ( -1.200 1.170 0.000) 1.676 2.288 ( 0.917 -1.814 0.000) 2.033 2.338 ( -2.814 3.019 0.000) 4.127 2.398 ( -4.211 -3.061 0.000) 5.206 3.895 ( 3.170 -0.359 0.000) 3.190 3.910 ( 3.184 -1.874 0.000) 3.694 4.064 ( -4.640 2.497 0.000) 5.269 4.133 ( -6.777 -4.387 0.000) 8.073 4.460 ( 1.443 2.046 0.000) 2.504 4.516 ( -0.924 0.913 0.000) 1.299 4.539 ( 0.916 -5.467 0.000) 5.544 4.556 ( 0.343 -2.987 0.000) 3.006 5.379 ( 0.858 1.982 0.000) 2.159 5.424 ( -1.335 1.510 0.000) 2.015 5.434 ( 0.768 -3.525 0.000) 3.608 5.460 ( -0.834 -1.993 0.000) 2.161 ======================= Grid point 38 (24/72) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -8.055 4.422 0.000) 9.189 0.889 ( 8.055 4.422 0.000) 9.189 0.934 ( -4.004 0.771 0.000) 4.077 0.934 ( 4.004 0.771 0.000) 4.077 1.046 ( -3.920 5.388 0.000) 6.663 1.046 ( 3.920 5.388 0.000) 6.663 1.219 ( -1.702 -11.534 0.000) 11.659 1.219 ( 1.702 -11.534 0.000) 11.659 1.755 ( -1.260 3.469 0.000) 3.690 1.755 ( 1.260 3.469 0.000) 3.690 1.815 ( -1.039 -3.296 0.000) 3.456 1.815 ( 1.039 -3.296 0.000) 3.456 1.932 ( -2.264 5.939 0.000) 6.356 1.932 ( 2.264 5.939 0.000) 6.356 2.045 ( -2.783 -2.620 0.000) 3.823 2.045 ( 2.783 -2.620 0.000) 3.823 2.196 ( -1.751 1.865 0.000) 2.558 2.196 ( 1.751 1.865 0.000) 2.558 2.238 ( -2.160 -0.180 0.000) 2.167 2.238 ( 2.160 -0.180 0.000) 2.167 2.284 ( -2.424 1.566 0.000) 2.886 2.284 ( 2.424 1.566 0.000) 2.886 2.325 ( -2.636 -1.931 0.000) 3.268 2.325 ( 2.636 -1.931 0.000) 3.268 3.971 ( -4.138 0.558 0.000) 4.175 3.971 ( 4.138 0.558 0.000) 4.175 4.002 ( -5.541 -2.641 0.000) 6.138 4.002 ( 5.541 -2.641 0.000) 6.138 4.491 ( -1.430 1.682 0.000) 2.207 4.491 ( 1.430 1.682 0.000) 2.207 4.555 ( -0.504 -4.409 0.000) 4.438 4.555 ( 0.504 -4.409 0.000) 4.438 5.399 ( -1.080 1.693 0.000) 2.008 5.399 ( 1.080 1.693 0.000) 2.008 5.446 ( -0.496 -2.925 0.000) 2.967 5.446 ( 0.496 -2.925 0.000) 2.967 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 0.000 0.000 12.853) 12.853 0.366 ( 0.000 0.000 14.954) 14.954 0.551 ( 0.000 0.000 25.438) 25.438 0.673 ( 0.000 0.000 2.908) 2.908 0.691 ( 0.000 0.000 0.083) 0.083 1.003 ( 0.000 0.000 -0.509) 0.509 1.030 ( 0.000 0.000 -2.464) 2.464 1.333 ( 0.000 0.000 0.214) 0.214 1.338 ( 0.000 0.000 8.471) 8.471 1.378 ( 0.000 0.000 2.945) 2.945 1.728 ( 0.000 0.000 -7.303) 7.303 1.757 ( 0.000 0.000 8.570) 8.570 1.841 ( 0.000 0.000 -6.503) 6.503 1.895 ( 0.000 0.000 -7.181) 7.181 2.001 ( 0.000 0.000 -5.898) 5.898 2.048 ( 0.000 0.000 3.735) 3.735 2.157 ( 0.000 0.000 1.095) 1.095 2.193 ( 0.000 0.000 -1.717) 1.717 2.205 ( 0.000 0.000 1.820) 1.820 2.375 ( 0.000 0.000 -1.600) 1.600 2.400 ( 0.000 0.000 -2.012) 2.012 2.443 ( 0.000 0.000 -5.615) 5.615 2.748 ( 0.000 0.000 1.853) 1.853 2.826 ( 0.000 0.000 -0.377) 0.377 4.045 ( 0.000 0.000 1.347) 1.347 4.220 ( 0.000 0.000 1.323) 1.323 4.269 ( 0.000 0.000 -5.904) 5.904 4.310 ( 0.000 0.000 -0.668) 0.668 4.538 ( 0.000 0.000 5.766) 5.766 4.745 ( 0.000 0.000 -1.040) 1.040 5.161 ( 0.000 0.000 0.555) 0.555 5.201 ( 0.000 0.000 0.485) 0.485 5.222 ( 0.000 0.000 -0.855) 0.855 5.249 ( 0.000 0.000 -0.562) 0.562 5.454 ( 0.000 0.000 1.389) 1.389 5.558 ( 0.000 0.000 -0.960) 0.960 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 8.229 0.000 8.036) 11.502 0.488 ( 9.158 0.000 8.351) 12.394 0.644 ( -0.095 0.000 3.590) 3.592 0.722 ( 2.869 0.000 0.007) 2.869 0.790 ( 17.664 0.000 13.744) 22.381 0.979 ( -2.153 0.000 -0.480) 2.206 1.025 ( -0.978 0.000 -1.735) 1.992 1.193 ( -10.600 0.000 3.991) 11.326 1.356 ( -8.205 0.000 2.248) 8.507 1.399 ( 5.970 0.000 7.925) 9.922 1.538 ( -2.789 0.000 -1.301) 3.078 1.837 ( 1.468 0.000 -7.263) 7.410 1.916 ( -1.177 0.000 -2.946) 3.172 1.966 ( 6.212 0.000 -2.641) 6.750 1.992 ( -1.126 0.000 -4.140) 4.290 2.021 ( 1.647 0.000 0.302) 1.674 2.183 ( -0.098 0.000 1.745) 1.747 2.199 ( -0.397 0.000 0.734) 0.834 2.241 ( 2.917 0.000 -2.354) 3.748 2.357 ( -1.758 0.000 -1.676) 2.429 2.374 ( -0.857 0.000 -3.808) 3.903 2.446 ( -0.736 0.000 -1.651) 1.807 2.732 ( -1.023 0.000 0.924) 1.379 2.821 ( -1.304 0.000 -2.231) 2.584 4.078 ( 2.210 0.000 -1.841) 2.877 4.232 ( 1.161 0.000 1.152) 1.636 4.261 ( -1.105 0.000 -6.133) 6.232 4.311 ( -0.005 0.000 -0.563) 0.563 4.580 ( 2.573 0.000 2.736) 3.756 4.725 ( -2.098 0.000 -0.339) 2.126 5.145 ( -1.168 0.000 4.488) 4.638 5.201 ( 0.064 0.000 0.429) 0.433 5.214 ( -1.180 0.000 3.287) 3.492 5.243 ( -0.548 0.000 -0.477) 0.727 5.267 ( 0.650 0.000 5.872) 5.908 5.745 ( 1.449 0.000 -7.824) 7.957 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 8.829 0.000 4.608) 9.959 0.653 ( 1.957 0.000 0.134) 1.962 0.671 ( 7.820 0.000 2.549) 8.225 0.800 ( 4.172 0.000 -0.448) 4.196 0.918 ( -3.629 0.000 0.331) 3.644 0.943 ( -8.982 0.000 4.499) 10.046 0.982 ( -3.058 0.000 -0.793) 3.159 1.062 ( -12.728 0.000 5.845) 14.006 1.251 ( 17.542 0.000 5.804) 18.477 1.574 ( 10.136 0.000 6.071) 11.815 1.586 ( 4.223 0.000 -0.908) 4.320 1.845 ( -4.642 0.000 0.467) 4.666 1.875 ( -0.974 0.000 -3.537) 3.669 1.929 ( -2.127 0.000 -2.569) 3.335 1.933 ( -4.982 0.000 0.115) 4.983 2.111 ( -5.376 0.000 1.667) 5.629 2.190 ( 7.602 0.000 -6.604) 10.071 2.204 ( 1.175 0.000 -1.657) 2.031 2.287 ( 2.201 0.000 -2.800) 3.561 2.307 ( -2.878 0.000 -1.940) 3.471 2.380 ( 0.028 0.000 -0.796) 0.797 2.411 ( -1.962 0.000 -0.023) 1.962 2.720 ( -0.097 0.000 -0.946) 0.951 2.776 ( -2.569 0.000 -2.718) 3.740 4.125 ( 2.333 0.000 -3.126) 3.901 4.225 ( -2.218 0.000 -5.085) 5.547 4.263 ( 1.573 0.000 0.720) 1.730 4.307 ( -0.400 0.000 -0.261) 0.478 4.617 ( 1.088 0.000 1.636) 1.965 4.674 ( -2.290 0.000 1.303) 2.634 5.171 ( 2.622 0.000 3.419) 4.309 5.205 ( 0.279 0.000 0.266) 0.385 5.215 ( 0.417 0.000 1.867) 1.913 5.229 ( -0.780 0.000 -0.256) 0.821 5.342 ( 5.748 0.000 4.030) 7.020 5.666 ( -7.220 0.000 -2.371) 7.599 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -1.293 0.000 1.991) 2.374 0.730 ( 1.293 0.000 1.991) 2.374 0.807 ( -5.145 0.000 0.120) 5.147 0.807 ( 5.145 0.000 0.120) 5.147 0.818 ( -4.892 0.000 5.351) 7.250 0.818 ( 4.892 0.000 5.351) 7.250 0.906 ( -3.868 0.000 0.194) 3.873 0.906 ( 3.868 0.000 0.194) 3.873 1.595 ( -10.235 0.000 0.328) 10.240 1.595 ( 10.235 0.000 0.328) 10.240 1.763 ( -0.213 0.000 1.321) 1.338 1.763 ( 0.213 0.000 1.321) 1.338 1.783 ( -9.205 0.000 3.480) 9.841 1.783 ( 9.205 0.000 3.480) 9.841 1.992 ( -5.077 0.000 -0.652) 5.119 1.992 ( 5.077 0.000 -0.652) 5.119 2.246 ( -2.706 0.000 -2.301) 3.552 2.246 ( 2.706 0.000 -2.301) 3.552 2.306 ( -2.108 0.000 -5.647) 6.027 2.306 ( 2.108 0.000 -5.647) 6.027 2.374 ( -0.812 0.000 0.404) 0.906 2.374 ( 0.812 0.000 0.404) 0.906 2.732 ( -1.398 0.000 -2.137) 2.554 2.732 ( 1.398 0.000 -2.137) 2.554 4.175 ( -2.458 0.000 -3.962) 4.663 4.175 ( 2.458 0.000 -3.962) 4.663 4.292 ( -1.126 0.000 0.197) 1.143 4.292 ( 1.126 0.000 0.197) 1.143 4.638 ( -1.199 0.000 1.646) 2.037 4.638 ( 1.199 0.000 1.646) 2.037 5.212 ( -1.020 0.000 1.521) 1.831 5.212 ( 1.020 0.000 1.521) 1.831 5.214 ( -0.612 0.000 0.019) 0.612 5.214 ( 0.612 0.000 0.019) 0.612 5.495 ( -8.475 0.000 1.954) 8.697 5.495 ( 8.475 0.000 1.954) 8.697 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 0.000 5.447 8.139) 9.794 0.438 ( 0.000 11.508 6.403) 13.170 0.675 ( 0.000 1.837 2.172) 2.845 0.850 ( 0.000 18.124 18.245) 25.717 0.860 ( 0.000 10.135 -2.941) 10.553 1.001 ( 0.000 3.824 1.720) 4.193 1.131 ( 0.000 5.386 1.980) 5.739 1.285 ( 0.000 -1.984 4.061) 4.519 1.422 ( 0.000 6.224 -5.990) 8.639 1.446 ( 0.000 6.583 2.977) 7.225 1.706 ( 0.000 -2.399 -7.381) 7.761 1.753 ( 0.000 -0.833 7.928) 7.972 1.830 ( 0.000 -1.409 -5.835) 6.003 1.941 ( 0.000 2.443 -6.276) 6.735 1.962 ( 0.000 -3.061 -5.350) 6.164 2.056 ( 0.000 0.190 2.765) 2.772 2.148 ( 0.000 -1.099 0.121) 1.105 2.160 ( 0.000 -2.037 -1.244) 2.387 2.228 ( 0.000 1.012 1.419) 1.743 2.328 ( 0.000 -3.788 -2.269) 4.415 2.398 ( 0.000 -0.942 -0.580) 1.106 2.429 ( 0.000 -1.156 -5.413) 5.535 2.700 ( 0.000 -4.486 2.414) 5.094 2.846 ( 0.000 -0.057 -1.686) 1.687 4.035 ( 0.000 -0.879 1.004) 1.335 4.117 ( 0.000 -6.515 0.994) 6.590 4.193 ( 0.000 -2.475 1.787) 3.053 4.367 ( 0.000 0.568 -2.560) 2.622 4.637 ( 0.000 2.694 -2.995) 4.028 4.738 ( 0.000 -1.019 -1.292) 1.646 5.143 ( 0.000 -3.897 2.168) 4.460 5.191 ( 0.000 -1.506 0.272) 1.530 5.258 ( 0.000 3.172 0.111) 3.174 5.306 ( 0.000 4.609 -0.339) 4.622 5.405 ( 0.000 -4.051 0.689) 4.109 5.488 ( 0.000 -3.402 -1.996) 3.945 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 8.889 -1.281 8.602) 12.436 0.503 ( 4.931 8.476 5.225) 11.111 0.690 ( 0.752 1.966 0.602) 2.190 0.844 ( 0.581 6.639 -2.292) 7.048 0.967 ( -0.683 4.177 2.864) 5.111 1.034 ( 10.084 16.962 9.206) 21.775 1.095 ( -3.628 5.423 0.358) 6.535 1.209 ( -4.928 1.433 4.830) 7.048 1.376 ( -4.674 0.711 1.249) 4.890 1.400 ( -3.447 3.845 5.475) 7.526 1.574 ( -0.412 3.232 -1.150) 3.455 1.849 ( 2.125 0.581 -5.820) 6.223 1.908 ( 1.663 -3.624 -7.041) 8.091 1.948 ( 1.681 0.938 -1.216) 2.277 1.989 ( 2.463 -0.405 -2.560) 3.575 2.017 ( -1.219 -0.626 1.694) 2.179 2.138 ( -0.352 -3.099 -0.319) 3.136 2.213 ( 1.953 -0.932 -0.203) 2.174 2.232 ( 0.789 0.325 -0.122) 0.862 2.315 ( -1.426 -3.757 -2.560) 4.765 2.374 ( -1.184 -0.314 -3.229) 3.454 2.434 ( -0.314 -1.452 -1.663) 2.230 2.675 ( -2.061 -5.321 1.847) 5.998 2.792 ( -4.301 -2.603 -0.657) 5.070 4.060 ( 1.866 -1.580 -0.955) 2.625 4.136 ( 1.281 -6.145 -0.286) 6.283 4.209 ( 1.368 -2.829 1.585) 3.519 4.352 ( -1.463 0.610 -2.892) 3.298 4.632 ( -0.012 1.726 -0.850) 1.924 4.745 ( -0.523 0.642 -2.084) 2.243 5.069 ( -4.508 -6.682 7.489) 11.003 5.174 ( -1.544 -2.042 0.603) 2.630 5.250 ( -0.212 3.092 -0.242) 3.108 5.268 ( -0.917 2.621 0.394) 2.804 5.344 ( 2.516 4.514 2.048) 5.559 5.661 ( 3.703 -6.367 -5.594) 9.249 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 8.138 -2.453 4.233) 9.496 0.619 ( 6.514 2.968 3.052) 7.782 0.712 ( 2.137 1.971 -0.442) 2.940 0.814 ( -4.213 -3.116 -0.427) 5.257 0.949 ( -0.742 9.020 1.128) 9.120 0.970 ( -5.594 2.010 0.387) 5.957 1.081 ( -8.395 5.013 3.629) 10.429 1.118 ( -4.481 7.794 3.614) 9.689 1.388 ( 12.668 10.881 4.204) 17.221 1.529 ( 10.938 -1.982 6.025) 12.644 1.625 ( 3.587 3.391 -0.352) 4.949 1.853 ( -4.587 -1.755 -1.064) 5.025 1.881 ( -5.584 0.326 1.341) 5.752 1.910 ( 1.677 2.081 -4.589) 5.311 1.974 ( -1.929 2.648 -1.594) 3.643 2.095 ( 1.875 -5.788 -3.544) 7.042 2.129 ( -1.408 0.611 -0.465) 1.604 2.228 ( 2.684 -0.566 -3.147) 4.175 2.248 ( -1.291 -2.954 -2.598) 4.140 2.291 ( 0.930 -1.913 -2.289) 3.125 2.375 ( 0.506 -1.065 -1.200) 1.683 2.407 ( -1.878 -0.240 0.306) 1.918 2.634 ( -1.464 -7.759 0.430) 7.908 2.696 ( -4.395 -6.695 -0.684) 8.038 4.102 ( 2.086 -2.080 -2.033) 3.579 4.154 ( 0.270 -4.778 -1.882) 5.142 4.239 ( 1.383 -2.869 0.918) 3.314 4.311 ( -2.233 -0.289 -1.988) 3.004 4.642 ( 0.891 1.348 0.936) 1.867 4.707 ( -2.381 2.025 0.486) 3.163 5.049 ( 1.598 -8.786 4.791) 10.134 5.139 ( -1.884 -4.603 0.668) 5.018 5.261 ( 0.764 2.577 -0.449) 2.725 5.268 ( 0.288 2.269 -0.415) 2.325 5.417 ( 4.466 4.877 2.509) 7.073 5.638 ( -4.392 -2.048 -2.131) 5.294 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -4.916 -0.881 1.524) 5.222 0.711 ( 4.916 -0.881 1.524) 5.222 0.757 ( -3.332 -0.568 0.534) 3.422 0.757 ( 3.332 -0.568 0.534) 3.422 0.864 ( -1.148 0.982 3.351) 3.676 0.864 ( 1.148 0.982 3.351) 3.676 1.050 ( -3.103 11.939 1.530) 12.431 1.050 ( 3.103 11.939 1.530) 12.431 1.625 ( -7.904 1.498 0.865) 8.092 1.625 ( 7.904 1.498 0.865) 8.092 1.744 ( -4.432 -1.398 2.682) 5.366 1.744 ( 4.432 -1.398 2.682) 5.366 1.824 ( -4.583 4.980 0.695) 6.803 1.824 ( 4.583 4.980 0.695) 6.803 2.018 ( -4.567 2.179 -1.299) 5.224 2.018 ( 4.567 2.179 -1.299) 5.224 2.182 ( -3.534 -5.129 -4.003) 7.404 2.182 ( 3.534 -5.129 -4.003) 7.404 2.303 ( -1.926 -1.419 -4.051) 4.704 2.303 ( 1.926 -1.419 -4.051) 4.704 2.378 ( -0.625 0.346 0.802) 1.074 2.378 ( 0.625 0.346 0.802) 1.074 2.631 ( -1.506 -9.077 -0.547) 9.218 2.631 ( 1.506 -9.077 -0.547) 9.218 4.141 ( -1.452 -2.945 -2.476) 4.113 4.141 ( 1.452 -2.945 -2.476) 4.113 4.269 ( -1.696 -2.103 -0.160) 2.706 4.269 ( 1.696 -2.103 -0.160) 2.706 4.666 ( -1.484 1.784 1.442) 2.732 4.666 ( 1.484 1.784 1.442) 2.732 5.095 ( -2.343 -7.725 1.590) 8.227 5.095 ( 2.343 -7.725 1.590) 8.227 5.271 ( -0.120 2.362 -0.488) 2.415 5.271 ( 0.120 2.362 -0.488) 2.415 5.525 ( -5.743 2.391 1.223) 6.340 5.525 ( 5.743 2.391 1.223) 6.340 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 12.780 -3.516) 13.255 0.655 ( 0.000 9.515 1.913) 9.705 0.735 ( 0.000 3.954 0.716) 4.018 0.871 ( 0.000 -2.606 -3.932) 4.718 1.144 ( 0.000 2.556 5.755) 6.297 1.216 ( 0.000 8.980 9.885) 13.355 1.278 ( 0.000 15.584 0.994) 15.616 1.292 ( 0.000 5.979 -0.526) 6.002 1.556 ( 0.000 4.587 -1.325) 4.774 1.618 ( 0.000 8.298 1.082) 8.368 1.630 ( 0.000 -3.572 -6.469) 7.389 1.753 ( 0.000 2.936 6.236) 6.893 1.774 ( 0.000 -3.539 -3.331) 4.861 1.894 ( 0.000 -3.626 -6.279) 7.251 1.979 ( 0.000 1.543 -4.937) 5.173 2.050 ( 0.000 -0.887 2.459) 2.614 2.114 ( 0.000 -2.039 0.100) 2.042 2.126 ( 0.000 -1.079 -1.624) 1.950 2.240 ( 0.000 0.316 2.485) 2.505 2.243 ( 0.000 -4.418 -2.093) 4.888 2.354 ( 0.000 -3.491 1.427) 3.771 2.406 ( 0.000 -1.030 -4.802) 4.911 2.592 ( 0.000 -5.861 3.423) 6.788 2.809 ( 0.000 -3.299 -1.136) 3.489 4.005 ( 0.000 -5.070 0.737) 5.123 4.016 ( 0.000 -1.013 -0.128) 1.021 4.134 ( 0.000 -3.055 3.065) 4.328 4.368 ( 0.000 -0.141 -1.995) 2.000 4.625 ( 0.000 -2.448 -1.685) 2.972 4.696 ( 0.000 -3.184 -1.394) 3.476 4.987 ( 0.000 -10.552 3.917) 11.255 5.091 ( 0.000 -8.986 0.258) 8.990 5.314 ( 0.000 1.355 -0.669) 1.512 5.374 ( 0.000 2.383 1.014) 2.590 5.386 ( 0.000 2.975 -0.688) 3.053 5.467 ( 0.000 0.234 -3.495) 3.503 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.821 11.063 -0.159) 11.094 0.673 ( 1.250 7.747 2.433) 8.215 0.742 ( 0.692 3.130 -0.602) 3.262 0.842 ( -2.378 -1.323 -3.122) 4.142 1.132 ( -3.719 4.342 4.115) 7.044 1.197 ( -3.458 4.354 1.820) 5.850 1.200 ( -2.736 -0.292 2.160) 3.498 1.393 ( 2.916 15.976 3.408) 16.594 1.428 ( -1.582 5.315 1.635) 5.782 1.559 ( -2.720 11.411 1.400) 11.814 1.666 ( 1.891 5.472 -0.870) 5.855 1.800 ( 2.267 -5.407 -5.034) 7.728 1.861 ( 4.982 0.604 -1.959) 5.387 1.929 ( 2.092 -4.516 0.008) 4.977 1.986 ( 0.474 1.115 -5.606) 5.735 2.014 ( -1.855 -0.446 2.253) 2.953 2.078 ( -0.564 -1.863 -0.867) 2.131 2.183 ( 2.752 -1.561 -1.747) 3.614 2.223 ( -1.661 -3.637 -2.020) 4.480 2.244 ( 0.204 -0.576 1.917) 2.012 2.358 ( -0.575 -1.730 -0.470) 1.883 2.386 ( -1.107 -2.871 -2.423) 3.917 2.550 ( -3.622 -6.398 3.309) 8.062 2.727 ( -6.873 -3.741 0.046) 7.825 4.013 ( 1.174 -3.786 0.240) 3.971 4.041 ( 1.612 -2.836 -0.592) 3.315 4.143 ( 0.807 -3.439 2.725) 4.461 4.351 ( -1.820 -0.419 -2.474) 3.100 4.623 ( 0.211 -2.050 -0.600) 2.147 4.718 ( 1.280 -2.968 -1.877) 3.738 4.912 ( -4.806 -8.960 5.580) 11.598 5.068 ( -2.440 -9.048 -0.040) 9.371 5.304 ( -0.419 1.238 -0.439) 1.379 5.323 ( -1.132 3.595 -0.334) 3.784 5.427 ( 2.813 3.595 0.396) 4.582 5.567 ( 4.594 -2.755 -3.231) 6.256 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 6.136 4.132 3.116) 8.027 0.705 ( 2.010 4.586 0.804) 5.071 0.762 ( 1.272 2.599 -1.094) 3.094 0.791 ( -2.162 1.402 -0.461) 2.618 0.994 ( -8.216 -0.146 2.490) 8.586 1.012 ( -9.092 -0.002 2.888) 9.540 1.253 ( 2.603 5.290 1.839) 6.176 1.332 ( -1.833 14.841 -1.767) 15.057 1.480 ( 2.174 1.951 3.593) 4.631 1.672 ( 9.131 11.486 2.008) 14.809 1.719 ( 2.382 5.875 0.638) 6.372 1.773 ( -4.072 -3.324 0.426) 5.274 1.904 ( 0.573 -2.299 -2.191) 3.226 1.963 ( -0.016 1.973 -5.241) 5.600 1.979 ( 2.466 -2.015 -0.946) 3.322 2.029 ( 0.325 2.139 -1.728) 2.769 2.121 ( 2.899 -2.408 -1.603) 4.096 2.171 ( -3.090 -3.888 -3.393) 6.015 2.212 ( -0.189 -0.743 -1.497) 1.682 2.249 ( 0.287 -1.040 -0.810) 1.349 2.333 ( 0.331 -3.429 -0.315) 3.460 2.383 ( 0.194 -2.871 1.152) 3.100 2.466 ( -3.801 -7.271 3.048) 8.752 2.566 ( -7.923 -5.411 1.516) 9.714 4.047 ( 1.831 -3.456 -0.126) 3.913 4.070 ( 1.075 -3.254 -1.079) 3.593 4.165 ( 1.451 -4.181 1.483) 4.668 4.292 ( -3.659 -1.452 -2.366) 4.593 4.639 ( 1.249 -1.821 0.810) 2.352 4.712 ( -1.860 -1.808 0.410) 2.626 4.870 ( 1.069 -8.754 3.433) 9.464 5.000 ( -3.770 -9.139 -0.142) 9.887 5.307 ( 0.536 1.641 -0.449) 1.784 5.317 ( 0.148 2.879 -0.557) 2.936 5.493 ( 3.386 2.516 0.807) 4.295 5.605 ( -0.637 -1.383 -1.692) 2.276 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -3.656 1.372 2.008) 4.391 0.713 ( 3.656 1.372 2.008) 4.391 0.787 ( -2.024 2.994 -0.841) 3.710 0.787 ( 2.024 2.994 -0.841) 3.710 0.874 ( -1.217 0.114 3.631) 3.832 0.874 ( 1.217 0.114 3.631) 3.832 1.297 ( -1.759 11.599 -0.390) 11.738 1.297 ( 1.759 11.599 -0.390) 11.738 1.589 ( -7.556 -3.437 2.734) 8.739 1.589 ( 7.556 -3.437 2.734) 8.739 1.797 ( -1.547 5.778 0.561) 6.008 1.797 ( 1.547 5.778 0.561) 6.008 1.942 ( -4.087 4.302 -1.786) 6.197 1.942 ( 4.087 4.302 -1.786) 6.197 2.021 ( -1.465 -2.474 -4.791) 5.588 2.021 ( 1.465 -2.474 -4.791) 5.588 2.119 ( -0.714 0.921 -1.312) 1.755 2.119 ( 0.714 0.921 -1.312) 1.755 2.241 ( -1.852 -4.506 -2.346) 5.407 2.241 ( 1.852 -4.506 -2.346) 5.407 2.381 ( -2.033 -0.536 0.822) 2.257 2.381 ( 2.033 -0.536 0.822) 2.257 2.432 ( -2.999 -9.057 3.231) 10.073 2.432 ( 2.999 -9.057 3.231) 10.073 4.076 ( -0.652 -3.338 -0.559) 3.447 4.076 ( 0.652 -3.338 -0.559) 3.447 4.214 ( -3.356 -3.281 -0.711) 4.747 4.214 ( 3.356 -3.281 -0.711) 4.747 4.671 ( -1.783 -1.741 1.568) 2.944 4.671 ( 1.783 -1.741 1.568) 2.944 4.923 ( -3.410 -8.926 0.700) 9.581 4.923 ( 3.410 -8.926 0.700) 9.581 5.317 ( -0.282 2.189 -0.535) 2.271 5.317 ( 0.282 2.189 -0.535) 2.271 5.562 ( -3.046 0.882 0.107) 3.173 5.562 ( 3.046 0.882 0.107) 3.173 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 5.852 -1.604) 6.068 0.806 ( 0.000 5.560 0.355) 5.572 0.819 ( 0.000 4.327 0.444) 4.350 0.837 ( 0.000 -0.482 -1.732) 1.797 1.050 ( 0.000 -6.273 2.164) 6.635 1.406 ( 0.000 2.605 3.852) 4.650 1.420 ( 0.000 -2.019 -1.493) 2.511 1.461 ( 0.000 9.713 -1.520) 9.831 1.488 ( 0.000 -10.348 -6.876) 12.424 1.618 ( 0.000 6.949 1.534) 7.117 1.746 ( 0.000 3.810 -2.077) 4.339 1.842 ( 0.000 1.140 -4.576) 4.716 1.849 ( 0.000 8.531 -0.397) 8.540 1.871 ( 0.000 4.706 2.047) 5.132 1.998 ( 0.000 1.319 -1.776) 2.212 2.021 ( 0.000 -1.195 2.048) 2.372 2.094 ( 0.000 0.459 1.656) 1.719 2.118 ( 0.000 -0.302 -1.539) 1.568 2.173 ( 0.000 -1.781 -1.131) 2.109 2.255 ( 0.000 1.754 2.297) 2.890 2.272 ( 0.000 -4.061 3.062) 5.087 2.384 ( 0.000 -1.374 -2.262) 2.647 2.484 ( 0.000 -4.736 3.783) 6.061 2.728 ( 0.000 -4.677 -0.953) 4.773 3.915 ( 0.000 -3.881 0.841) 3.971 3.983 ( 0.000 -2.692 -1.199) 2.947 4.094 ( 0.000 -0.348 3.882) 3.898 4.365 ( 0.000 -0.133 -2.065) 2.069 4.569 ( 0.000 -3.017 -1.160) 3.232 4.623 ( 0.000 -3.837 -1.198) 4.020 4.765 ( 0.000 -11.086 2.773) 11.427 4.876 ( 0.000 -11.449 -0.575) 11.463 5.333 ( 0.000 0.786 -1.235) 1.464 5.417 ( 0.000 0.083 -2.521) 2.522 5.437 ( 0.000 2.873 1.517) 3.249 5.473 ( 0.000 0.335 -0.244) 0.414 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -0.175 6.683 -1.645) 6.885 0.783 ( -1.548 3.079 -0.821) 3.543 0.815 ( 0.513 4.661 0.104) 4.690 0.853 ( 0.235 2.535 -0.516) 2.597 1.103 ( 2.552 -4.645 2.422) 5.827 1.176 ( -9.378 -1.663 2.448) 9.834 1.242 ( -9.568 -1.407 -1.014) 9.724 1.575 ( -1.000 8.543 -2.285) 8.900 1.636 ( 5.299 3.541 -0.290) 6.379 1.649 ( 4.817 -1.624 -6.823) 8.509 1.788 ( 2.138 4.355 -2.694) 5.550 1.807 ( -0.428 4.020 1.620) 4.355 1.835 ( -0.253 1.478 1.211) 1.927 1.905 ( 0.625 2.871 0.105) 2.941 1.986 ( 0.921 0.215 1.082) 1.437 2.019 ( 0.341 2.309 -0.838) 2.480 2.069 ( -0.862 -1.423 -0.736) 1.820 2.146 ( 0.299 0.493 -0.395) 0.699 2.189 ( 1.841 -0.280 -1.694) 2.518 2.249 ( -0.405 1.195 2.929) 3.190 2.284 ( 0.800 -4.417 3.309) 5.577 2.349 ( -3.486 -1.703 -1.833) 4.291 2.445 ( -3.149 -4.038 3.192) 6.034 2.649 ( -6.793 -4.018 -0.421) 7.903 3.934 ( 1.744 -3.661 0.678) 4.111 3.991 ( 0.767 -2.951 -1.151) 3.259 4.092 ( -0.265 -1.176 3.353) 3.563 4.341 ( -2.538 -0.539 -2.584) 3.662 4.568 ( 0.105 -3.304 -0.378) 3.327 4.645 ( 1.484 -4.144 -1.242) 4.574 4.722 ( -2.928 -9.613 3.400) 10.609 4.857 ( -1.753 -10.851 -0.727) 11.016 5.324 ( -0.169 0.877 -0.485) 1.016 5.381 ( -1.271 2.108 -0.834) 2.599 5.478 ( 1.788 1.504 0.246) 2.349 5.525 ( 3.507 -1.994 -1.212) 4.212 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.993 6.661 -0.494) 6.753 0.771 ( 0.228 1.660 -0.496) 1.747 0.817 ( -0.280 3.204 -0.194) 3.222 0.858 ( 0.668 4.585 0.449) 4.655 0.977 ( -7.763 -0.787 3.685) 8.630 1.006 ( -7.683 -0.159 1.604) 7.851 1.289 ( 7.881 -1.696 -1.135) 8.141 1.529 ( -1.699 6.960 -0.774) 7.206 1.611 ( -5.562 5.870 -5.952) 10.041 1.672 ( -5.480 -1.995 0.420) 5.847 1.782 ( 3.231 -5.372 -1.970) 6.571 1.847 ( 3.847 4.944 0.034) 6.264 1.920 ( 3.472 7.543 -0.489) 8.318 1.949 ( 1.548 -0.370 -1.744) 2.361 1.990 ( 0.858 -3.392 0.358) 3.517 2.032 ( 0.450 -0.068 -0.211) 0.502 2.087 ( 2.504 1.664 -0.997) 3.167 2.155 ( 0.690 2.906 -0.554) 3.038 2.211 ( -0.506 -0.633 -0.625) 1.023 2.246 ( -3.017 -3.080 0.600) 4.352 2.257 ( -1.023 0.728 2.120) 2.464 2.298 ( 0.474 -4.183 3.528) 5.493 2.383 ( -2.209 -2.238 1.831) 3.639 2.491 ( -7.326 -2.539 0.347) 7.761 3.979 ( 2.209 -3.150 0.478) 3.877 4.016 ( 1.447 -2.559 -1.115) 3.144 4.086 ( 0.219 -3.358 2.052) 3.942 4.256 ( -5.339 -2.172 -2.511) 6.287 4.578 ( 0.803 -4.062 0.979) 4.255 4.634 ( -2.006 -5.732 2.165) 6.447 4.716 ( 2.024 -6.268 0.043) 6.587 4.812 ( -2.374 -8.902 -0.856) 9.253 5.334 ( 0.872 1.042 -0.195) 1.373 5.365 ( -0.496 1.816 -0.500) 1.948 5.516 ( 1.888 -0.115 0.140) 1.897 5.569 ( 0.523 -2.467 -1.059) 2.735 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -2.061 2.732 0.743) 3.502 0.761 ( 2.061 2.732 0.743) 3.502 0.834 ( -3.373 1.230 -0.412) 3.614 0.834 ( 3.373 1.230 -0.412) 3.614 0.903 ( -2.796 3.825 3.365) 5.811 0.903 ( 2.796 3.825 3.365) 5.811 1.456 ( -7.568 3.066 -4.667) 9.405 1.456 ( 7.568 3.066 -4.667) 9.405 1.557 ( -3.525 0.920 1.974) 4.143 1.557 ( 3.525 0.920 1.974) 4.143 1.876 ( -4.884 -4.905 -4.645) 8.335 1.876 ( 4.884 -4.905 -4.645) 8.335 1.922 ( -2.832 5.499 -0.068) 6.186 1.922 ( 2.832 5.499 -0.068) 6.186 2.059 ( -1.595 -0.638 0.092) 1.720 2.059 ( 1.595 -0.638 0.092) 1.720 2.129 ( -3.178 1.482 -0.412) 3.530 2.129 ( 3.178 1.482 -0.412) 3.530 2.189 ( -2.072 -0.255 0.284) 2.107 2.189 ( 2.072 -0.255 0.284) 2.107 2.290 ( -1.552 -3.108 3.552) 4.968 2.290 ( 1.552 -3.108 3.552) 4.968 2.381 ( -2.659 -0.625 0.786) 2.843 2.381 ( 2.659 -0.625 0.786) 2.843 4.016 ( -1.335 -2.496 0.257) 2.842 4.016 ( 1.335 -2.496 0.257) 2.842 4.142 ( -4.956 -3.894 -0.948) 6.374 4.142 ( 4.956 -3.894 -0.948) 6.374 4.599 ( -1.311 -4.854 1.990) 5.407 4.599 ( 1.311 -4.854 1.990) 5.407 4.763 ( -2.312 -6.892 -0.736) 7.307 4.763 ( 2.312 -6.892 -0.736) 7.307 5.353 ( -0.806 1.332 -0.313) 1.588 5.353 ( 0.806 1.332 -0.313) 1.588 5.554 ( -1.597 -1.616 -0.294) 2.291 5.554 ( 1.597 -1.616 -0.294) 2.291 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.000 -0.273 1.692) 1.714 0.850 ( 0.000 1.730 0.786) 1.900 0.873 ( 0.000 0.917 -0.019) 0.917 0.899 ( 0.000 2.563 2.114) 3.322 0.941 ( 0.000 -4.085 -1.543) 4.367 1.237 ( 0.000 -13.866 -3.373) 14.271 1.345 ( 0.000 -3.286 -1.156) 3.483 1.376 ( 0.000 -2.457 4.537) 5.160 1.645 ( 0.000 8.772 -3.851) 9.580 1.756 ( 0.000 0.013 -4.835) 4.835 1.800 ( 0.000 7.295 -4.740) 8.700 1.865 ( 0.000 -2.436 0.430) 2.474 1.875 ( 0.000 -1.239 0.653) 1.401 1.992 ( 0.000 5.007 -6.078) 7.875 2.048 ( 0.000 0.858 -0.718) 1.119 2.061 ( 0.000 3.996 0.720) 4.060 2.092 ( 0.000 0.904 2.466) 2.626 2.093 ( 0.000 -2.111 -0.993) 2.333 2.205 ( 0.000 1.185 2.162) 2.466 2.246 ( 0.000 4.506 4.578) 6.423 2.315 ( 0.000 3.577 0.043) 3.577 2.364 ( 0.000 0.403 3.955) 3.976 2.405 ( 0.000 -3.381 3.033) 4.542 2.628 ( 0.000 -5.297 -0.658) 5.338 3.853 ( 0.000 -2.268 0.743) 2.387 3.915 ( 0.000 -3.656 -0.479) 3.687 4.120 ( 0.000 2.641 2.236) 3.461 4.364 ( 0.000 -0.166 -2.689) 2.694 4.488 ( 0.000 -6.036 -0.718) 6.078 4.552 ( 0.000 -3.285 -1.510) 3.616 4.589 ( 0.000 -5.093 1.924) 5.444 4.669 ( 0.000 -8.733 -0.377) 8.742 5.344 ( 0.000 0.353 -1.148) 1.201 5.399 ( 0.000 -1.495 -2.125) 2.598 5.476 ( 0.000 1.082 1.164) 1.589 5.479 ( 0.000 0.248 0.703) 0.746 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.121 -0.851 1.627) 1.840 0.839 ( -0.693 2.379 -1.220) 2.761 0.886 ( 0.617 1.461 0.265) 1.608 0.915 ( 0.760 1.991 0.173) 2.138 1.014 ( 6.465 -3.303 1.299) 7.375 1.132 ( -6.997 -7.618 -2.766) 10.707 1.172 ( -8.665 1.762 0.975) 8.896 1.498 ( 4.250 -7.975 1.531) 9.165 1.717 ( 0.520 3.531 -5.300) 6.390 1.764 ( 0.439 1.054 -2.808) 3.031 1.785 ( 1.177 6.669 -1.448) 6.925 1.810 ( -2.049 0.695 -2.295) 3.154 1.906 ( 0.623 -2.708 -1.397) 3.110 1.980 ( -0.860 0.197 -2.399) 2.557 2.021 ( -2.145 2.646 1.533) 3.735 2.039 ( 0.022 3.921 -1.222) 4.107 2.090 ( 1.961 2.213 -0.489) 2.997 2.165 ( 2.966 -2.344 0.502) 3.814 2.209 ( -0.098 -0.415 2.089) 2.132 2.246 ( 0.279 6.128 4.198) 7.433 2.307 ( -0.861 3.442 0.682) 3.613 2.326 ( -3.290 0.475 3.692) 4.967 2.381 ( -1.929 -2.672 2.352) 4.048 2.569 ( -5.180 -4.104 -0.563) 6.633 3.873 ( 1.905 -2.341 0.627) 3.083 3.923 ( 0.878 -3.480 -0.438) 3.616 4.100 ( -1.877 1.735 1.996) 3.243 4.324 ( -4.186 -1.648 -3.096) 5.461 4.479 ( -0.296 -5.527 0.538) 5.561 4.561 ( -0.030 -3.465 -0.007) 3.466 4.582 ( 0.440 -4.033 0.301) 4.068 4.666 ( -0.301 -8.005 -0.535) 8.028 5.339 ( 0.062 0.668 -0.427) 0.796 5.404 ( -0.274 0.154 -1.802) 1.829 5.485 ( 1.108 -1.626 0.561) 2.046 5.491 ( 0.653 -0.244 0.345) 0.778 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 1.182 -0.257 0.685) 1.390 0.821 ( -1.051 2.042 -1.343) 2.661 0.874 ( -1.046 2.785 -0.050) 2.975 0.944 ( 0.701 2.936 -0.965) 3.169 0.980 ( -4.937 1.348 2.799) 5.833 1.038 ( -3.452 3.549 0.519) 4.978 1.205 ( 9.399 -5.682 -2.376) 11.237 1.520 ( -2.587 -10.681 -2.534) 11.279 1.666 ( -3.541 1.757 -0.424) 3.975 1.690 ( -3.895 7.818 -2.024) 8.966 1.772 ( -0.401 2.029 -3.572) 4.128 1.866 ( -1.311 -2.583 -2.966) 4.146 1.916 ( 2.721 1.444 -1.176) 3.297 1.970 ( 0.750 -2.718 1.869) 3.383 2.016 ( 1.167 1.056 1.462) 2.148 2.068 ( 1.939 4.734 2.096) 5.529 2.139 ( 2.330 2.007 -1.199) 3.300 2.175 ( -2.689 -0.966 0.613) 2.922 2.199 ( -0.020 -1.612 1.237) 2.032 2.245 ( -2.886 2.424 1.238) 3.967 2.267 ( 1.268 3.925 2.338) 4.741 2.300 ( -0.368 1.798 1.456) 2.342 2.345 ( -0.831 -1.718 1.720) 2.569 2.448 ( -5.574 -2.121 -0.339) 5.974 3.926 ( 2.780 -2.149 0.436) 3.541 3.959 ( 2.817 -3.050 -0.636) 4.200 4.049 ( -2.659 -0.267 1.476) 3.053 4.200 ( -6.962 -3.550 -2.108) 8.095 4.488 ( 1.031 -3.921 1.302) 4.258 4.542 ( -1.238 -2.651 1.547) 3.310 4.612 ( 1.714 -4.710 -1.421) 5.210 4.658 ( -0.493 -6.576 -0.842) 6.648 5.351 ( 0.979 0.895 -0.036) 1.327 5.391 ( -0.768 0.954 -0.686) 1.404 5.496 ( 0.318 -1.753 -0.100) 1.785 5.509 ( 0.418 -3.359 -0.236) 3.393 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -1.411 1.740 -0.984) 2.447 0.797 ( 1.411 1.740 -0.984) 2.447 0.879 ( -2.276 2.934 0.198) 3.718 0.879 ( 2.276 2.934 0.198) 3.718 0.991 ( -1.850 4.197 2.182) 5.079 0.991 ( 1.850 4.197 2.182) 5.079 1.397 ( -8.428 -8.169 -4.839) 12.696 1.397 ( 8.428 -8.169 -4.839) 12.696 1.631 ( -0.813 5.908 -0.185) 5.966 1.631 ( 0.813 5.908 -0.185) 5.966 1.805 ( -2.974 -1.285 -3.304) 4.627 1.805 ( 2.974 -1.285 -3.304) 4.627 1.971 ( -1.756 -2.022 2.128) 3.421 1.971 ( 1.756 -2.022 2.128) 3.421 2.055 ( -2.359 2.125 3.314) 4.590 2.055 ( 2.359 2.125 3.314) 4.590 2.166 ( -1.063 1.952 -0.272) 2.240 2.166 ( 1.063 1.952 -0.272) 2.240 2.194 ( -1.284 1.041 -0.630) 1.769 2.194 ( 1.284 1.041 -0.630) 1.769 2.291 ( -0.766 1.296 1.489) 2.118 2.291 ( 0.766 1.296 1.489) 2.118 2.362 ( -2.455 -1.306 0.498) 2.826 2.362 ( 2.455 -1.306 0.498) 2.826 3.980 ( -2.401 -1.149 0.303) 2.679 3.980 ( 2.401 -1.149 0.303) 2.679 4.064 ( -5.553 -3.806 -0.654) 6.764 4.064 ( 5.553 -3.806 -0.654) 6.764 4.514 ( -1.397 -2.953 1.530) 3.608 4.514 ( 1.397 -2.953 1.530) 3.608 4.642 ( -1.072 -5.478 -1.231) 5.716 4.642 ( 1.072 -5.478 -1.231) 5.716 5.373 ( -1.004 0.914 -0.188) 1.371 5.373 ( 1.004 0.914 -0.188) 1.371 5.505 ( -0.537 -3.065 -0.261) 3.123 5.505 ( 0.537 -3.065 -0.261) 3.123 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 4.701 0.948) 4.795 0.850 ( 0.000 -1.636 -0.502) 1.711 0.860 ( 0.000 -1.901 -0.390) 1.941 0.899 ( 0.000 2.061 0.641) 2.158 0.935 ( 0.000 -0.356 1.644) 1.682 0.974 ( 0.000 -11.367 0.601) 11.383 1.321 ( 0.000 0.499 -0.018) 0.500 1.341 ( 0.000 -1.279 2.505) 2.812 1.774 ( 0.000 1.545 -2.399) 2.853 1.786 ( 0.000 3.071 -6.373) 7.074 1.828 ( 0.000 -0.840 0.879) 1.216 1.838 ( 0.000 -1.548 0.354) 1.588 1.873 ( 0.000 3.687 -2.218) 4.303 1.986 ( 0.000 -5.182 -7.401) 9.035 2.065 ( 0.000 0.991 -0.858) 1.311 2.074 ( 0.000 0.059 -1.012) 1.014 2.114 ( 0.000 1.525 1.138) 1.903 2.121 ( 0.000 0.871 1.104) 1.406 2.245 ( 0.000 3.540 2.000) 4.066 2.323 ( 0.000 -3.776 2.000) 4.273 2.355 ( 0.000 4.385 4.310) 6.149 2.392 ( 0.000 0.858 5.153) 5.224 2.408 ( 0.000 4.750 -0.036) 4.750 2.518 ( 0.000 -5.697 -0.142) 5.699 3.829 ( 0.000 -0.011 0.354) 0.354 3.853 ( 0.000 -2.317 -0.071) 2.319 4.193 ( 0.000 4.709 0.440) 4.730 4.305 ( 0.000 -6.131 -1.855) 6.405 4.420 ( 0.000 1.139 -0.452) 1.225 4.479 ( 0.000 -4.070 -2.208) 4.631 4.543 ( 0.000 -0.646 0.722) 0.969 4.556 ( 0.000 -2.438 0.871) 2.589 5.351 ( 0.000 0.534 -1.077) 1.202 5.369 ( 0.000 -1.283 -1.336) 1.853 5.483 ( 0.000 0.185 0.656) 0.682 5.486 ( 0.000 0.031 0.783) 0.784 ======================= Grid point 113 (46/72) ======================= q-point: ( 0.17 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -1.067 2.174 2.503) 3.482 0.844 ( -3.117 -5.097 1.207) 6.095 0.871 ( 2.178 0.336 0.466) 2.253 0.902 ( 3.215 -1.492 -0.900) 3.657 0.993 ( 5.159 0.766 -0.401) 5.231 1.026 ( 1.400 -2.450 -3.301) 4.343 1.244 ( -5.090 4.858 1.064) 7.117 1.353 ( -0.697 -6.258 2.069) 6.628 1.763 ( -1.133 2.507 -2.257) 3.559 1.795 ( 0.307 -0.593 -3.918) 3.975 1.806 ( -1.390 0.930 0.595) 1.775 1.850 ( 0.458 -2.671 -0.193) 2.717 1.900 ( 2.745 3.870 -2.388) 5.312 1.960 ( -1.883 -1.601 -2.730) 3.683 2.067 ( -1.218 2.390 -0.119) 2.685 2.082 ( 1.040 0.365 -2.646) 2.866 2.104 ( 0.626 -0.312 -0.412) 0.812 2.128 ( 0.116 -1.779 0.453) 1.839 2.234 ( -0.810 3.245 1.500) 3.666 2.305 ( -1.158 -3.143 1.918) 3.860 2.356 ( -0.324 3.136 3.702) 4.863 2.371 ( -2.047 1.783 4.887) 5.590 2.390 ( -1.675 4.189 0.286) 4.521 2.483 ( -3.232 -4.594 -0.021) 5.617 3.846 ( 1.655 -0.233 0.296) 1.698 3.866 ( 1.252 -2.098 -0.055) 2.444 4.155 ( -3.396 3.825 0.427) 5.133 4.249 ( -4.997 -5.256 -1.487) 7.403 4.431 ( 1.025 1.072 -0.285) 1.510 4.490 ( 1.004 -4.169 -1.984) 4.725 4.539 ( -0.410 -0.372 0.656) 0.859 4.559 ( 0.183 -2.634 0.590) 2.706 5.356 ( 0.641 1.219 -0.674) 1.534 5.387 ( 1.180 -1.613 -1.556) 2.533 5.469 ( -1.039 0.135 0.927) 1.399 5.480 ( -0.726 -0.755 0.394) 1.119 ======================= Grid point 114 (47/72) ======================= q-point: ( 0.33 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 3.038 1.742 1.519) 3.817 0.825 ( 1.699 -1.945 -0.132) 2.586 0.933 ( 2.090 3.308 -0.092) 3.914 0.972 ( 1.609 0.003 -1.043) 1.917 1.011 ( -1.321 1.968 -2.721) 3.609 1.070 ( 1.825 -3.126 -3.584) 5.094 1.161 ( -1.283 4.209 1.655) 4.701 1.303 ( -4.078 -9.752 1.059) 10.623 1.735 ( -1.107 4.562 -1.520) 4.935 1.772 ( -2.035 1.747 -1.532) 3.089 1.793 ( -0.010 -1.329 -0.927) 1.620 1.844 ( -1.277 -3.067 -0.715) 3.399 1.931 ( -0.367 2.663 1.134) 2.918 1.968 ( 2.393 1.791 -0.747) 3.081 2.024 ( -1.534 1.884 1.788) 3.017 2.103 ( -1.248 -2.988 0.043) 3.238 2.130 ( 2.847 -0.484 -1.265) 3.153 2.153 ( 3.069 -1.544 -2.697) 4.368 2.224 ( 0.066 3.770 0.762) 3.847 2.292 ( -0.547 -2.399 1.781) 3.038 2.311 ( -2.866 3.114 2.913) 5.137 2.336 ( -1.648 0.830 2.254) 2.913 2.346 ( -2.288 2.523 1.232) 3.622 2.400 ( -4.157 -2.680 0.152) 4.948 3.898 ( 3.160 -0.510 0.216) 3.208 3.909 ( 3.131 -1.667 -0.064) 3.548 4.067 ( -4.674 1.948 0.363) 5.076 4.124 ( -6.422 -3.653 -0.773) 7.429 4.460 ( 1.657 1.099 0.030) 1.989 4.515 ( 0.852 -2.701 -0.899) 2.972 4.526 ( -0.403 -1.196 0.021) 1.262 4.560 ( -0.219 -3.231 -0.041) 3.239 5.376 ( 1.091 1.668 -0.221) 2.005 5.404 ( 0.307 -0.126 -1.134) 1.182 5.448 ( -0.768 -1.677 0.618) 1.945 5.460 ( -1.068 -1.789 0.008) 2.083 ======================= Grid point 115 (48/72) ======================= q-point: (-0.50 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -2.877 4.304 -2.001) 5.550 0.861 ( 2.877 4.304 -2.001) 5.550 0.915 ( -0.698 -0.139 -1.351) 1.527 0.915 ( 0.698 -0.139 -1.351) 1.527 1.069 ( -2.650 4.315 1.462) 5.270 1.069 ( 2.650 4.315 1.462) 5.270 1.204 ( -4.577 -9.466 -1.395) 10.607 1.204 ( 4.577 -9.466 -1.395) 10.607 1.733 ( -1.103 4.158 -1.647) 4.607 1.733 ( 1.103 4.158 -1.647) 4.607 1.809 ( -1.546 -2.038 -0.475) 2.602 1.809 ( 1.546 -2.038 -0.475) 2.602 1.950 ( -1.891 3.946 1.352) 4.580 1.950 ( 1.891 3.946 1.352) 4.580 2.056 ( -2.681 -3.742 0.802) 4.673 2.056 ( 2.682 -3.742 0.802) 4.673 2.202 ( -2.658 2.424 0.529) 3.636 2.202 ( 2.658 2.424 0.529) 3.636 2.230 ( -2.646 0.927 -0.403) 2.833 2.230 ( 2.646 0.927 -0.403) 2.833 2.306 ( -0.232 0.590 1.401) 1.538 2.306 ( 0.232 0.590 1.401) 1.538 2.332 ( -2.036 -1.628 0.655) 2.688 2.332 ( 2.036 -1.628 0.655) 2.688 3.972 ( -3.763 0.450 0.142) 3.792 3.972 ( 3.763 0.450 0.142) 3.792 4.000 ( -4.957 -2.396 -0.147) 5.507 4.000 ( 4.957 -2.396 -0.147) 5.507 4.495 ( -1.604 0.984 0.349) 1.913 4.495 ( 1.604 0.984 0.349) 1.913 4.546 ( -1.045 -3.954 -0.744) 4.157 4.546 ( 1.045 -3.954 -0.744) 4.157 5.397 ( -0.855 1.702 -0.140) 1.910 5.397 ( 0.855 1.702 -0.140) 1.910 5.443 ( -0.348 -2.887 -0.171) 2.913 5.443 ( 0.348 -2.887 -0.171) 2.913 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 0.000 9.495) 9.495 0.600 ( 0.000 0.000 7.032) 7.032 0.671 ( 0.000 0.000 -3.757) 3.757 0.681 ( 0.000 0.000 -1.488) 1.488 0.991 ( 0.000 0.000 -0.526) 0.526 0.992 ( 0.000 0.000 -0.923) 0.923 1.058 ( 0.000 0.000 22.232) 22.232 1.417 ( 0.000 0.000 6.940) 6.940 1.452 ( 0.000 0.000 -3.972) 3.972 1.487 ( 0.000 0.000 -8.320) 8.320 1.564 ( 0.000 0.000 12.234) 12.234 1.681 ( 0.000 0.000 -7.012) 7.012 1.701 ( 0.000 0.000 -7.632) 7.632 1.818 ( 0.000 0.000 -11.000) 11.000 1.989 ( 0.000 0.000 9.610) 9.610 2.100 ( 0.000 0.000 -0.757) 0.757 2.173 ( 0.000 0.000 1.335) 1.335 2.213 ( 0.000 0.000 4.594) 4.594 2.261 ( 0.000 0.000 3.171) 3.171 2.284 ( 0.000 0.000 -8.385) 8.385 2.326 ( 0.000 0.000 -4.888) 4.888 2.327 ( 0.000 0.000 -2.871) 2.871 2.789 ( 0.000 0.000 1.690) 1.690 2.815 ( 0.000 0.000 -0.801) 0.801 4.087 ( 0.000 0.000 2.684) 2.684 4.160 ( 0.000 0.000 -4.308) 4.308 4.254 ( 0.000 0.000 1.782) 1.782 4.289 ( 0.000 0.000 -1.380) 1.380 4.643 ( 0.000 0.000 4.062) 4.062 4.710 ( 0.000 0.000 -2.345) 2.345 5.177 ( 0.000 0.000 0.989) 0.989 5.200 ( 0.000 0.000 -1.140) 1.140 5.215 ( 0.000 0.000 0.826) 0.826 5.234 ( 0.000 0.000 -0.874) 0.874 5.491 ( 0.000 0.000 1.907) 1.907 5.529 ( 0.000 0.000 -1.672) 1.672 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 2.720 0.000 6.047) 6.631 0.639 ( 3.525 0.000 5.291) 6.357 0.647 ( -1.588 0.000 -2.620) 3.064 0.709 ( 2.556 0.000 -1.623) 3.027 0.974 ( -1.319 0.000 0.254) 1.343 0.992 ( -0.621 0.000 -1.299) 1.440 1.139 ( 4.776 0.000 15.578) 16.294 1.292 ( -5.262 0.000 4.728) 7.074 1.446 ( -8.052 0.000 -0.045) 8.053 1.519 ( 2.936 0.000 3.766) 4.775 1.611 ( 4.462 0.000 11.359) 12.204 1.635 ( 3.235 0.000 -9.742) 10.265 1.731 ( 1.688 0.000 -10.283) 10.420 1.842 ( 2.139 0.000 -9.698) 9.931 2.000 ( 0.194 0.000 3.868) 3.873 2.053 ( -3.677 0.000 0.047) 3.677 2.197 ( 1.679 0.000 -0.364) 1.718 2.220 ( -2.003 0.000 -0.510) 2.067 2.241 ( -1.840 0.000 2.955) 3.481 2.299 ( 4.137 0.000 -0.247) 4.144 2.307 ( -1.942 0.000 -2.949) 3.531 2.375 ( 2.294 0.000 -4.715) 5.244 2.761 ( -2.416 0.000 1.546) 2.868 2.790 ( -2.350 0.000 -1.191) 2.634 4.086 ( 0.036 0.000 2.012) 2.012 4.152 ( -0.757 0.000 -4.189) 4.256 4.263 ( 0.743 0.000 1.545) 1.714 4.292 ( 0.301 0.000 -1.183) 1.221 4.649 ( 0.391 0.000 3.035) 3.060 4.700 ( -0.887 0.000 -1.830) 2.034 5.187 ( 1.021 0.000 1.366) 1.705 5.212 ( 1.031 0.000 -0.974) 1.418 5.214 ( -0.101 0.000 0.721) 0.728 5.230 ( -0.334 0.000 -0.752) 0.823 5.446 ( -0.661 0.000 7.725) 7.753 5.594 ( 2.069 0.000 -6.726) 7.037 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 6.820 0.000 1.504) 6.984 0.659 ( 3.894 0.000 0.298) 3.905 0.729 ( 4.651 0.000 2.655) 5.355 0.776 ( 3.478 0.000 -1.776) 3.905 0.934 ( -2.410 0.000 1.165) 2.677 0.960 ( -2.353 0.000 -1.211) 2.647 1.059 ( -8.391 0.000 6.207) 10.438 1.144 ( -12.915 0.000 -0.260) 12.918 1.455 ( 9.361 0.000 12.321) 15.473 1.590 ( 3.679 0.000 0.817) 3.769 1.735 ( 6.842 0.000 8.348) 10.793 1.738 ( 4.027 0.000 -5.865) 7.114 1.772 ( 0.987 0.000 -8.033) 8.094 1.887 ( 1.422 0.000 -5.142) 5.335 1.955 ( -2.381 0.000 3.294) 4.065 2.042 ( 3.528 0.000 -5.350) 6.409 2.158 ( -4.397 0.000 2.425) 5.022 2.196 ( -1.952 0.000 1.482) 2.451 2.220 ( -0.209 0.000 -3.259) 3.265 2.251 ( -3.183 0.000 -3.086) 4.434 2.367 ( 1.820 0.000 0.286) 1.843 2.395 ( -0.192 0.000 -1.661) 1.672 2.709 ( -2.021 0.000 0.316) 2.046 2.731 ( -2.800 0.000 -1.569) 3.210 4.093 ( 0.687 0.000 0.294) 0.747 4.133 ( -1.016 0.000 -3.287) 3.440 4.281 ( 0.906 0.000 0.923) 1.293 4.298 ( 0.157 0.000 -0.640) 0.659 4.655 ( 0.191 0.000 1.563) 1.575 4.678 ( -1.077 0.000 -0.606) 1.236 5.212 ( -0.022 0.000 0.428) 0.429 5.216 ( 1.530 0.000 1.437) 2.099 5.221 ( -0.428 0.000 -0.423) 0.601 5.235 ( 0.864 0.000 -0.174) 0.881 5.469 ( 2.405 0.000 6.627) 7.050 5.591 ( -2.039 0.000 -4.740) 5.160 ======================= Grid point 157 (52/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -1.063 0.000 1.480) 1.822 0.774 ( 1.063 0.000 1.480) 1.822 0.809 ( -1.964 0.000 0.069) 1.965 0.809 ( 1.964 0.000 0.069) 1.965 0.909 ( -1.498 0.000 0.094) 1.501 0.909 ( 1.498 0.000 0.094) 1.501 0.925 ( -1.974 0.000 3.431) 3.958 0.925 ( 1.974 0.000 3.431) 3.958 1.616 ( -3.814 0.000 1.512) 4.103 1.616 ( 3.814 0.000 1.512) 4.103 1.754 ( -0.290 0.000 -1.997) 2.017 1.754 ( 0.290 0.000 -1.997) 2.017 1.861 ( -4.319 0.000 2.841) 5.169 1.861 ( 4.319 0.000 2.841) 5.169 2.026 ( -7.318 0.000 4.343) 8.510 2.026 ( 7.318 0.000 4.343) 8.510 2.156 ( -5.688 0.000 -7.406) 9.339 2.156 ( 5.688 0.000 -7.406) 9.339 2.192 ( -1.859 0.000 -2.107) 2.810 2.192 ( 1.859 0.000 -2.107) 2.810 2.387 ( -0.480 0.000 0.439) 0.650 2.387 ( 0.480 0.000 0.439) 0.650 2.693 ( -0.597 0.000 -1.164) 1.309 2.693 ( 0.597 0.000 -1.164) 1.309 4.111 ( -0.997 0.000 -1.640) 1.919 4.111 ( 0.997 0.000 -1.640) 1.919 4.296 ( -0.428 0.000 0.122) 0.445 4.296 ( 0.428 0.000 0.122) 0.445 4.661 ( -0.530 0.000 0.497) 0.727 4.661 ( 0.530 0.000 0.497) 0.727 5.214 ( -0.235 0.000 0.012) 0.235 5.214 ( 0.235 0.000 0.012) 0.235 5.240 ( -0.493 0.000 0.819) 0.956 5.240 ( 0.493 0.000 0.819) 0.956 5.531 ( -3.287 0.000 1.056) 3.452 5.531 ( 3.287 0.000 1.056) 3.452 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 -2.596 9.939) 10.272 0.570 ( 0.000 4.831 4.928) 6.901 0.695 ( 0.000 0.590 0.163) 0.612 0.770 ( 0.000 2.152 -5.513) 5.918 1.046 ( 0.000 9.478 2.639) 9.838 1.113 ( 0.000 11.672 -3.340) 12.141 1.210 ( 0.000 10.566 15.106) 18.435 1.404 ( 0.000 -1.034 8.827) 8.888 1.496 ( 0.000 0.993 -11.929) 11.970 1.511 ( 0.000 -2.989 10.729) 11.137 1.527 ( 0.000 5.626 2.534) 6.170 1.671 ( 0.000 -0.781 -7.096) 7.139 1.741 ( 0.000 3.461 -7.200) 7.989 1.776 ( 0.000 -3.224 -11.033) 11.494 1.987 ( 0.000 -0.672 8.700) 8.726 2.089 ( 0.000 -1.054 -1.018) 1.466 2.158 ( 0.000 -1.327 1.473) 1.983 2.184 ( 0.000 -2.279 3.605) 4.265 2.269 ( 0.000 -3.409 -3.431) 4.837 2.270 ( 0.000 -0.355 -4.179) 4.194 2.288 ( 0.000 0.915 -0.497) 1.041 2.357 ( 0.000 0.691 -3.149) 3.224 2.757 ( 0.000 -2.999 2.708) 4.041 2.808 ( 0.000 -1.083 -2.045) 2.314 4.065 ( 0.000 -2.041 1.768) 2.700 4.104 ( 0.000 -4.357 -1.706) 4.679 4.241 ( 0.000 -1.202 2.642) 2.903 4.301 ( 0.000 0.480 -3.075) 3.112 4.648 ( 0.000 -0.156 2.332) 2.337 4.700 ( 0.000 -1.193 -2.266) 2.561 5.174 ( 0.000 -1.336 1.005) 1.672 5.189 ( 0.000 -1.132 -0.437) 1.214 5.271 ( 0.000 4.445 1.053) 4.568 5.294 ( 0.000 5.200 -0.871) 5.273 5.422 ( 0.000 -5.806 1.005) 5.893 5.449 ( 0.000 -6.473 -1.587) 6.665 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 4.026 -1.706 7.335) 8.540 0.605 ( 2.922 4.427 3.890) 6.578 0.694 ( 0.011 0.773 0.196) 0.797 0.768 ( 0.328 0.934 -4.737) 4.840 1.014 ( -2.656 7.866 2.034) 8.548 1.061 ( -4.343 8.633 -2.388) 9.954 1.252 ( 0.148 5.975 9.342) 11.090 1.379 ( 1.986 7.777 9.951) 12.785 1.409 ( -8.271 -2.382 -1.710) 8.776 1.553 ( 3.637 1.384 5.900) 7.067 1.582 ( 3.529 1.190 4.694) 5.992 1.666 ( 2.554 0.954 -8.474) 8.902 1.745 ( 0.887 1.533 -7.232) 7.446 1.818 ( 3.153 -1.139 -9.793) 10.351 2.005 ( 0.958 0.058 3.744) 3.865 2.053 ( -2.800 -0.049 0.122) 2.804 2.163 ( -1.018 -3.127 1.934) 3.815 2.190 ( 0.257 -2.144 -0.123) 2.163 2.240 ( -1.344 -1.071 -2.863) 3.339 2.257 ( -1.766 -2.999 -1.911) 3.971 2.314 ( 2.364 0.465 0.735) 2.519 2.379 ( 1.457 -0.034 -3.468) 3.762 2.723 ( -3.020 -3.574 2.423) 5.269 2.768 ( -3.596 -2.207 -1.646) 4.528 4.068 ( 0.363 -1.721 1.372) 2.231 4.107 ( 0.171 -3.680 -2.043) 4.213 4.247 ( 0.483 -1.566 2.019) 2.601 4.293 ( -0.634 -0.144 -2.444) 2.528 4.657 ( 0.714 0.137 2.231) 2.346 4.704 ( 0.160 -0.173 -2.096) 2.109 5.161 ( -1.401 -3.793 2.050) 4.533 5.182 ( -1.077 -2.680 -0.160) 2.892 5.250 ( -0.760 2.561 0.462) 2.711 5.265 ( -1.389 2.517 -0.666) 2.951 5.425 ( 2.619 -0.850 5.100) 5.796 5.540 ( 3.763 -4.069 -5.656) 7.919 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 3.446 1.926 2.274) 4.556 0.683 ( 3.578 2.275 0.977) 4.351 0.721 ( 3.363 -2.256 2.610) 4.818 0.786 ( 0.160 -2.663 -2.348) 3.554 0.962 ( -2.597 6.406 0.527) 6.933 0.974 ( -1.706 5.458 -0.296) 5.726 1.172 ( -6.816 5.167 3.943) 9.418 1.198 ( -9.322 4.636 2.186) 10.638 1.517 ( 8.306 5.518 8.036) 12.807 1.629 ( 3.304 4.096 0.812) 5.325 1.691 ( 6.662 -2.121 6.289) 9.404 1.757 ( 4.021 -0.874 -7.611) 8.652 1.782 ( 2.016 2.141 -3.226) 4.365 1.869 ( 0.998 -0.647 -4.628) 4.778 1.979 ( -2.156 1.905 2.291) 3.677 2.033 ( 0.670 -1.616 -2.252) 2.852 2.123 ( -2.050 -2.382 0.669) 3.213 2.169 ( -2.722 -3.162 -2.608) 4.920 2.201 ( -2.351 -1.005 -0.626) 2.632 2.232 ( -0.027 -1.900 -2.814) 3.396 2.367 ( 2.028 -0.200 0.737) 2.167 2.396 ( 0.163 0.000 -1.408) 1.417 2.652 ( -3.171 -5.147 1.260) 6.176 2.679 ( -4.287 -4.545 -1.074) 6.340 4.081 ( 0.838 -1.237 0.206) 1.508 4.107 ( -0.188 -2.285 -2.097) 3.107 4.258 ( 0.565 -2.236 0.994) 2.512 4.280 ( -0.576 -1.580 -1.103) 2.011 4.673 ( 0.785 1.081 1.592) 2.079 4.701 ( -0.469 1.377 -0.912) 1.717 5.129 ( -1.048 -7.410 2.371) 7.850 5.150 ( -1.600 -5.622 0.121) 5.846 5.254 ( 0.625 1.924 -0.094) 2.025 5.258 ( 0.286 1.992 -0.432) 2.058 5.490 ( 3.170 1.669 4.067) 5.420 5.575 ( -0.160 -1.034 -3.719) 3.863 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -3.158 -1.511 0.948) 3.627 0.738 ( 3.158 -1.511 0.948) 3.627 0.756 ( -1.793 -1.891 -0.462) 2.646 0.756 ( 1.793 -1.891 -0.462) 2.646 0.958 ( -3.671 3.292 3.896) 6.284 0.958 ( 3.671 3.292 3.896) 6.284 1.074 ( -3.407 10.021 0.299) 10.589 1.074 ( 3.407 10.021 0.299) 10.589 1.653 ( -3.067 3.001 1.711) 4.620 1.653 ( 3.067 3.001 1.711) 4.620 1.781 ( -1.293 2.100 -1.825) 3.068 1.781 ( 1.293 2.100 -1.825) 3.068 1.830 ( -4.726 -1.730 1.985) 5.410 1.830 ( 4.726 -1.730 1.985) 5.410 2.015 ( -3.604 -2.572 0.514) 4.458 2.015 ( 3.604 -2.572 0.514) 4.458 2.102 ( -1.822 -1.731 -1.910) 3.157 2.102 ( 1.822 -1.731 -1.910) 3.157 2.207 ( -2.258 -0.268 -4.046) 4.641 2.207 ( 2.258 -0.268 -4.046) 4.641 2.393 ( -0.565 0.509 0.479) 0.899 2.393 ( 0.565 0.509 0.479) 0.899 2.621 ( -0.681 -6.355 -0.297) 6.399 2.621 ( 0.681 -6.355 -0.297) 6.399 4.098 ( -0.710 -1.287 -1.192) 1.892 4.098 ( 0.710 -1.287 -1.192) 1.892 4.269 ( -0.504 -2.483 0.051) 2.535 4.269 ( 0.504 -2.483 0.051) 2.535 4.688 ( -0.673 1.817 0.525) 2.008 4.688 ( 0.673 1.817 0.525) 2.008 5.125 ( -0.615 -7.770 0.946) 7.852 5.125 ( 0.615 -7.770 0.946) 7.852 5.262 ( -0.076 1.810 -0.243) 1.828 5.262 ( 0.076 1.810 -0.243) 1.828 5.547 ( -2.231 1.225 0.622) 2.620 5.547 ( 2.231 1.225 0.622) 2.620 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 5.616 6.629) 8.688 0.686 ( 0.000 5.744 -0.739) 5.791 0.742 ( 0.000 4.001 -0.168) 4.004 0.761 ( 0.000 0.204 -4.916) 4.920 1.278 ( 0.000 -4.103 5.531) 6.887 1.295 ( 0.000 10.828 0.409) 10.836 1.299 ( 0.000 5.734 2.477) 6.246 1.454 ( 0.000 -4.781 -8.433) 9.694 1.456 ( 0.000 3.623 11.441) 12.001 1.557 ( 0.000 9.165 2.864) 9.602 1.645 ( 0.000 -0.195 -4.598) 4.602 1.674 ( 0.000 5.711 -4.930) 7.544 1.752 ( 0.000 2.378 -2.355) 3.346 1.823 ( 0.000 4.272 -4.280) 6.047 1.965 ( 0.000 -0.675 6.686) 6.720 2.060 ( 0.000 -1.734 -1.985) 2.636 2.132 ( 0.000 -0.793 2.084) 2.229 2.132 ( 0.000 -2.536 2.025) 3.245 2.199 ( 0.000 -3.258 -1.819) 3.732 2.264 ( 0.000 0.349 -6.265) 6.275 2.304 ( 0.000 0.560 1.879) 1.961 2.352 ( 0.000 -1.209 -1.494) 1.922 2.679 ( 0.000 -4.619 4.402) 6.380 2.762 ( 0.000 -3.408 -3.246) 4.707 4.016 ( 0.000 -4.284 0.240) 4.290 4.016 ( 0.000 -2.661 0.104) 2.663 4.213 ( 0.000 -1.479 4.155) 4.410 4.301 ( 0.000 -0.342 -4.015) 4.030 4.623 ( 0.000 -2.242 1.188) 2.537 4.659 ( 0.000 -2.858 -1.915) 3.441 5.058 ( 0.000 -10.536 2.511) 10.832 5.090 ( 0.000 -9.841 -0.585) 9.859 5.320 ( 0.000 -0.514 1.274) 1.373 5.361 ( 0.000 -0.929 -2.003) 2.208 5.387 ( 0.000 4.046 0.364) 4.063 5.403 ( 0.000 4.347 -1.735) 4.681 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 2.771 3.553 6.429) 7.851 0.713 ( 1.852 3.570 -2.006) 4.495 0.724 ( -0.881 2.965 0.529) 3.138 0.762 ( 0.059 2.375 -3.155) 3.949 1.198 ( -6.850 4.008 1.579) 8.092 1.216 ( -5.795 5.608 0.149) 8.066 1.282 ( -0.795 -1.629 5.152) 5.462 1.381 ( -5.334 2.476 -3.115) 6.655 1.537 ( 2.961 -1.370 4.613) 5.650 1.589 ( 4.597 7.603 2.765) 9.305 1.664 ( 2.394 2.201 -2.560) 4.139 1.700 ( 1.776 8.169 -0.487) 8.374 1.795 ( 2.778 3.759 -3.549) 5.869 1.846 ( 2.560 2.955 -5.980) 7.145 1.989 ( 1.953 -1.313 4.542) 5.115 2.046 ( -1.484 -1.013 -0.266) 1.816 2.095 ( -2.512 -2.803 2.512) 4.525 2.153 ( 0.805 -1.175 -1.260) 1.901 2.170 ( -2.125 -3.439 -1.176) 4.210 2.245 ( -1.732 0.536 -5.235) 5.540 2.317 ( 1.244 -0.185 2.198) 2.533 2.366 ( 1.031 -1.356 -1.571) 2.317 2.633 ( -4.088 -5.158 4.022) 7.713 2.703 ( -5.180 -4.090 -2.389) 7.019 4.021 ( 0.802 -3.100 0.477) 3.238 4.031 ( 0.996 -3.448 -0.455) 3.618 4.209 ( -0.353 -2.000 3.411) 3.970 4.283 ( -1.596 -0.762 -3.559) 3.975 4.637 ( 1.288 -2.073 1.611) 2.924 4.678 ( 1.422 -2.482 -2.016) 3.499 5.011 ( -3.647 -10.451 3.504) 11.610 5.058 ( -2.910 -10.022 -1.124) 10.496 5.300 ( -0.666 1.567 0.200) 1.715 5.311 ( -1.260 2.673 -0.688) 3.034 5.446 ( 3.838 2.370 1.541) 4.767 5.496 ( 4.757 -0.189 -3.102) 5.682 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 4.593 0.308 3.643) 5.870 0.717 ( 0.788 0.933 -0.374) 1.277 0.749 ( 1.140 3.604 0.232) 3.787 0.771 ( 0.410 3.332 -1.375) 3.628 1.050 ( -6.180 2.479 3.626) 7.582 1.094 ( -5.718 2.006 1.958) 6.369 1.254 ( -1.509 3.503 -0.352) 3.830 1.295 ( -2.683 5.239 -2.119) 6.256 1.572 ( 2.719 -0.730 5.068) 5.798 1.685 ( 2.627 -1.220 -3.649) 4.659 1.741 ( 3.886 3.447 0.397) 5.209 1.777 ( 5.578 9.517 2.226) 11.254 1.828 ( 0.470 1.215 -2.186) 2.545 1.887 ( -0.389 1.390 -2.563) 2.941 1.979 ( -2.325 -0.750 0.684) 2.537 2.008 ( -2.171 -0.272 -0.659) 2.285 2.099 ( 2.108 0.097 -0.123) 2.114 2.109 ( -1.233 -2.062 -1.581) 2.876 2.176 ( 0.296 -1.373 -1.093) 1.780 2.203 ( -1.803 0.022 -3.035) 3.530 2.354 ( 2.238 -1.127 1.865) 3.124 2.387 ( 1.028 -1.112 -0.838) 1.731 2.534 ( -4.703 -6.002 2.965) 8.181 2.577 ( -6.309 -5.290 -0.800) 8.272 4.045 ( 1.346 -2.361 0.083) 2.719 4.053 ( 0.995 -2.904 -0.600) 3.128 4.200 ( -0.348 -3.323 1.803) 3.796 4.242 ( -2.183 -2.167 -2.184) 3.772 4.670 ( 1.617 -1.684 1.712) 2.895 4.702 ( 0.607 -1.534 -1.172) 2.024 4.945 ( -2.037 -10.392 3.039) 11.017 4.989 ( -3.295 -10.114 -1.119) 10.696 5.300 ( 0.404 2.158 -0.091) 2.198 5.305 ( 0.220 2.691 -0.515) 2.748 5.519 ( 2.965 1.035 1.675) 3.559 5.562 ( 1.514 -0.483 -2.223) 2.732 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -1.507 1.460 0.783) 2.239 0.739 ( 1.507 1.460 0.783) 2.239 0.762 ( -1.792 2.148 -1.165) 3.030 0.762 ( 1.792 2.148 -1.165) 3.030 0.999 ( -2.131 0.905 6.297) 6.709 0.999 ( 2.131 0.905 6.297) 6.709 1.252 ( -1.368 6.863 -3.508) 7.828 1.252 ( 1.368 6.863 -3.508) 7.828 1.660 ( -4.613 -2.876 3.382) 6.402 1.660 ( 4.613 -2.876 3.382) 6.402 1.812 ( -2.513 0.938 -1.918) 3.298 1.812 ( 2.513 0.938 -1.918) 3.298 1.861 ( -1.597 3.286 -0.717) 3.724 1.861 ( 1.597 3.286 -0.717) 3.724 1.957 ( -0.661 0.633 -2.522) 2.683 1.957 ( 0.661 0.633 -2.522) 2.683 2.117 ( -1.679 1.743 1.337) 2.765 2.117 ( 1.679 1.743 1.337) 2.765 2.182 ( -1.106 -1.573 -2.878) 3.461 2.182 ( 1.107 -1.573 -2.878) 3.461 2.400 ( -1.050 0.055 0.700) 1.264 2.400 ( 1.050 0.055 0.700) 1.264 2.479 ( -1.353 -7.161 1.111) 7.372 2.479 ( 1.353 -7.161 1.111) 7.372 4.064 ( -0.191 -2.039 -0.393) 2.085 4.064 ( 0.191 -2.039 -0.393) 2.085 4.205 ( -1.056 -3.777 -0.180) 3.926 4.205 ( 1.056 -3.777 -0.180) 3.926 4.698 ( -0.925 -1.250 0.717) 1.713 4.698 ( 0.925 -1.250 0.717) 1.713 4.938 ( -1.275 -10.302 0.502) 10.393 4.938 ( 1.275 -10.302 0.502) 10.393 5.307 ( -0.147 2.389 -0.293) 2.411 5.307 ( 0.147 2.389 -0.293) 2.411 5.563 ( -1.170 0.152 0.017) 1.180 5.563 ( 1.170 0.152 0.017) 1.180 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 7.234 1.492) 7.386 0.771 ( 0.000 3.797 -3.482) 5.152 0.825 ( 0.000 4.444 0.630) 4.489 0.832 ( 0.000 4.514 0.248) 4.521 1.143 ( 0.000 -7.706 6.844) 10.307 1.316 ( 0.000 -8.243 -8.766) 12.032 1.392 ( 0.000 -0.473 -0.704) 0.848 1.404 ( 0.000 3.408 -1.674) 3.797 1.507 ( 0.000 2.710 4.521) 5.271 1.633 ( 0.000 -1.327 -7.017) 7.141 1.692 ( 0.000 3.701 4.805) 6.065 1.774 ( 0.000 6.176 -2.747) 6.759 1.859 ( 0.000 4.454 1.123) 4.593 1.884 ( 0.000 1.304 -0.840) 1.551 1.994 ( 0.000 2.854 1.139) 3.073 2.032 ( 0.000 -0.312 -1.619) 1.649 2.100 ( 0.000 -0.753 0.653) 0.997 2.123 ( 0.000 -1.181 -0.635) 1.341 2.190 ( 0.000 4.222 4.318) 6.038 2.283 ( 0.000 0.862 -1.704) 1.909 2.316 ( 0.000 -1.819 0.924) 2.040 2.324 ( 0.000 2.423 -1.630) 2.920 2.585 ( 0.000 -4.568 5.245) 6.955 2.682 ( 0.000 -4.453 -3.522) 5.678 3.937 ( 0.000 -3.585 1.159) 3.767 3.961 ( 0.000 -2.961 -1.034) 3.136 4.189 ( 0.000 -0.721 4.944) 4.997 4.292 ( 0.000 -0.475 -4.530) 4.555 4.568 ( 0.000 -3.192 0.817) 3.295 4.593 ( 0.000 -3.593 -1.430) 3.867 4.819 ( 0.000 -12.049 2.212) 12.251 4.856 ( 0.000 -12.068 -1.328) 12.141 5.325 ( 0.000 0.569 0.596) 0.825 5.359 ( 0.000 0.101 -2.505) 2.507 5.460 ( 0.000 2.701 0.625) 2.772 5.468 ( 0.000 2.069 -0.240) 2.083 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -0.028 6.589 1.243) 6.705 0.749 ( -1.329 3.075 -2.113) 3.961 0.827 ( 0.290 4.581 0.657) 4.637 0.840 ( 0.548 4.225 -0.631) 4.307 1.162 ( -0.690 -5.166 1.929) 5.557 1.199 ( -5.103 -5.087 -1.449) 7.350 1.274 ( -7.313 -0.619 6.680) 9.924 1.458 ( -0.091 1.717 -9.440) 9.596 1.539 ( 1.225 2.780 0.213) 3.046 1.597 ( 0.463 0.058 -4.369) 4.394 1.796 ( 5.316 3.990 3.405) 7.468 1.838 ( 0.034 0.369 0.793) 0.876 1.859 ( 4.932 4.646 0.363) 6.785 1.883 ( 0.163 1.993 -1.815) 2.700 2.005 ( 0.448 1.403 0.491) 1.553 2.019 ( -0.863 0.940 -0.029) 1.276 2.065 ( -1.776 -0.947 1.552) 2.541 2.131 ( -0.123 0.003 -3.401) 3.403 2.188 ( 0.150 5.010 3.848) 6.319 2.276 ( -1.193 2.416 -3.277) 4.242 2.313 ( -0.403 0.302 1.218) 1.318 2.327 ( 0.777 -2.351 0.586) 2.544 2.534 ( -4.409 -4.512 4.626) 7.823 2.616 ( -5.680 -4.368 -2.842) 7.709 3.952 ( 1.348 -3.398 0.917) 3.769 3.971 ( 0.935 -3.000 -0.877) 3.262 4.174 ( -1.425 -1.346 4.293) 4.719 4.266 ( -2.488 -0.962 -4.211) 4.985 4.581 ( 1.185 -3.450 1.306) 3.875 4.613 ( 1.641 -3.782 -1.635) 4.435 4.787 ( -2.506 -11.021 2.670) 11.613 4.833 ( -2.058 -11.299 -1.619) 11.598 5.325 ( 0.215 0.982 0.687) 1.217 5.352 ( -0.335 1.312 -1.659) 2.142 5.486 ( 1.826 1.267 0.515) 2.281 5.501 ( 2.599 0.134 -0.938) 2.766 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 1.998 4.180 0.909) 4.721 0.746 ( 1.309 2.295 -1.224) 2.912 0.827 ( -0.451 3.579 0.968) 3.735 0.851 ( -0.036 3.829 -1.053) 3.971 1.057 ( -4.666 -1.153 3.599) 6.004 1.094 ( -6.353 -0.980 3.727) 7.430 1.253 ( 2.958 -2.035 0.744) 3.667 1.402 ( -3.679 3.080 -9.677) 10.801 1.564 ( 1.135 0.958 1.595) 2.180 1.631 ( 1.588 -2.157 -4.035) 4.843 1.774 ( -3.553 -1.671 2.201) 4.501 1.840 ( -2.156 -0.529 -3.423) 4.080 1.914 ( 1.933 3.125 3.706) 5.219 1.969 ( 4.039 8.249 1.381) 9.288 2.006 ( -0.518 1.164 -1.921) 2.305 2.026 ( 2.293 1.344 -0.293) 2.674 2.068 ( 2.135 0.616 1.703) 2.800 2.135 ( 1.026 1.443 -2.177) 2.806 2.192 ( -0.303 3.633 0.250) 3.655 2.225 ( -3.193 2.082 -1.628) 4.145 2.322 ( 0.991 -2.026 2.450) 3.330 2.344 ( 0.853 -3.204 0.529) 3.357 2.437 ( -4.116 -3.480 2.870) 6.107 2.484 ( -6.087 -3.646 -1.311) 7.216 3.989 ( 2.029 -2.923 0.451) 3.587 3.999 ( 1.757 -2.687 -0.559) 3.259 4.136 ( -1.942 -2.940 2.659) 4.414 4.196 ( -3.929 -2.424 -2.983) 5.496 4.611 ( 1.576 -3.918 1.872) 4.620 4.645 ( 0.976 -3.843 -1.043) 4.100 4.742 ( -1.343 -9.470 2.127) 9.798 4.785 ( -2.298 -9.550 -1.733) 9.974 5.335 ( 0.648 1.355 0.411) 1.557 5.350 ( 0.011 1.660 -0.852) 1.866 5.524 ( 1.621 -0.659 0.644) 1.865 5.544 ( 1.171 -1.520 -1.190) 2.258 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -1.159 1.491 0.445) 1.940 0.775 ( 1.159 1.491 0.445) 1.940 0.820 ( -1.864 3.255 -0.646) 3.806 0.820 ( 1.864 3.255 -0.646) 3.806 1.013 ( -0.978 1.093 5.656) 5.843 1.013 ( 0.978 1.093 5.656) 5.843 1.324 ( -3.734 0.526 -6.252) 7.302 1.324 ( 3.734 0.526 -6.253) 7.302 1.607 ( -3.079 -1.368 2.241) 4.047 1.607 ( 3.079 -1.368 2.241) 4.047 1.770 ( -3.219 -2.591 -3.857) 5.652 1.770 ( 3.219 -2.591 -3.857) 5.652 1.962 ( -2.230 5.030 3.056) 6.293 1.962 ( 2.230 5.030 3.056) 6.293 2.041 ( -1.350 5.712 -2.711) 6.465 2.041 ( 1.350 5.712 -2.711) 6.465 2.134 ( -3.677 -0.023 1.901) 4.140 2.134 ( 3.677 -0.023 1.901) 4.140 2.179 ( -2.088 0.925 -1.515) 2.741 2.179 ( 2.088 0.925 -1.515) 2.741 2.348 ( -1.182 -4.935 1.717) 5.357 2.348 ( 1.182 -4.935 1.717) 5.357 2.398 ( -1.497 -0.809 0.434) 1.757 2.398 ( 1.497 -0.809 0.434) 1.757 4.022 ( -0.517 -2.083 0.157) 2.152 4.022 ( 0.517 -2.083 0.157) 2.152 4.126 ( -1.913 -4.029 -0.464) 4.485 4.126 ( 1.913 -4.029 -0.464) 4.485 4.641 ( -1.143 -4.108 1.450) 4.504 4.641 ( 1.143 -4.108 1.450) 4.504 4.745 ( -1.379 -8.564 -0.777) 8.709 4.745 ( 1.379 -8.564 -0.777) 8.709 5.347 ( -0.374 1.503 -0.169) 1.558 5.347 ( 0.374 1.503 -0.169) 1.558 5.548 ( -0.617 -1.702 -0.201) 1.821 5.548 ( 0.617 -1.702 -0.201) 1.821 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 1.148 2.236) 2.514 0.843 ( 0.000 2.677 -1.711) 3.177 0.877 ( 0.000 0.019 0.490) 0.490 0.893 ( 0.000 0.053 -1.035) 1.036 1.021 ( 0.000 -2.772 6.741) 7.289 1.153 ( 0.000 -7.282 -4.963) 8.812 1.334 ( 0.000 -3.598 1.054) 3.749 1.390 ( 0.000 -2.328 -3.001) 3.798 1.613 ( 0.000 5.380 0.146) 5.382 1.652 ( 0.000 3.355 -4.059) 5.266 1.755 ( 0.000 3.523 2.168) 4.137 1.851 ( 0.000 -0.281 -5.183) 5.191 1.879 ( 0.000 -1.178 0.727) 1.384 1.889 ( 0.000 0.640 -0.663) 0.922 2.035 ( 0.000 0.992 -0.134) 1.001 2.051 ( 0.000 0.692 -1.483) 1.637 2.100 ( 0.000 1.361 1.194) 1.810 2.116 ( 0.000 0.824 -0.082) 0.828 2.262 ( 0.000 1.282 2.794) 3.073 2.306 ( 0.000 2.088 -1.174) 2.395 2.345 ( 0.000 5.058 4.017) 6.459 2.396 ( 0.000 3.488 -0.647) 3.548 2.503 ( 0.000 -3.515 5.122) 6.212 2.592 ( 0.000 -4.538 -2.985) 5.432 3.875 ( 0.000 -2.590 1.234) 2.869 3.900 ( 0.000 -3.026 -0.996) 3.185 4.188 ( 0.000 0.561 4.045) 4.084 4.282 ( 0.000 -0.704 -4.582) 4.636 4.492 ( 0.000 -4.586 0.823) 4.659 4.517 ( 0.000 -4.131 -1.515) 4.400 4.625 ( 0.000 -6.472 1.551) 6.655 4.654 ( 0.000 -7.517 -1.084) 7.595 5.332 ( 0.000 0.192 0.227) 0.298 5.355 ( 0.000 -0.501 -1.782) 1.851 5.491 ( 0.000 0.477 0.378) 0.609 5.493 ( 0.000 0.735 0.302) 0.795 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.258 1.574 1.843) 2.438 0.820 ( -1.472 3.076 -0.681) 3.477 0.892 ( 0.773 1.571 0.339) 1.784 0.903 ( 0.891 1.321 -0.730) 1.753 1.053 ( 2.065 -5.313 0.789) 5.755 1.078 ( -4.813 -5.298 -1.862) 7.396 1.241 ( -5.157 -1.145 7.020) 8.785 1.425 ( 0.169 -3.781 -8.370) 9.185 1.631 ( 0.557 5.041 -1.502) 5.289 1.658 ( 0.047 5.069 -4.054) 6.490 1.817 ( 5.697 1.176 4.324) 7.248 1.838 ( -2.946 -0.392 2.024) 3.596 1.875 ( -1.571 -1.247 -1.526) 2.521 1.911 ( 4.506 -0.293 -3.960) 6.006 2.029 ( -0.180 0.797 0.104) 0.824 2.043 ( -0.619 0.789 -0.719) 1.234 2.087 ( 0.244 2.324 1.732) 2.908 2.136 ( 0.990 0.241 -2.303) 2.518 2.270 ( 0.370 -0.290 2.697) 2.737 2.307 ( 0.010 1.605 -0.597) 1.712 2.335 ( -0.931 5.380 3.163) 6.310 2.372 ( -2.448 4.246 0.044) 4.901 2.457 ( -3.777 -3.159 4.448) 6.635 2.536 ( -4.806 -3.668 -2.696) 6.620 3.891 ( 1.534 -2.589 0.978) 3.164 3.910 ( 1.074 -2.916 -0.793) 3.207 4.160 ( -2.575 -0.065 3.587) 4.416 4.244 ( -3.559 -1.351 -4.180) 5.653 4.500 ( 0.748 -4.669 1.317) 4.909 4.532 ( 1.298 -4.356 -1.700) 4.852 4.613 ( -0.958 -5.672 1.722) 6.005 4.646 ( -0.641 -6.851 -1.301) 7.003 5.339 ( 0.646 0.458 0.577) 0.980 5.364 ( 0.601 0.022 -1.740) 1.841 5.493 ( 0.199 -0.484 0.308) 0.607 5.497 ( 0.293 -0.381 0.041) 0.483 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.011 1.614 1.009) 1.903 0.801 ( -0.410 2.695 -0.497) 2.771 0.882 ( -1.293 2.165 0.836) 2.657 0.909 ( -0.998 1.998 -1.598) 2.746 1.028 ( 0.343 -1.612 1.691) 2.362 1.067 ( -0.862 -1.878 -0.649) 2.166 1.203 ( 2.010 -2.070 5.203) 5.949 1.379 ( -4.043 -4.599 -9.302) 11.137 1.632 ( -0.541 3.337 -1.195) 3.585 1.641 ( -1.373 4.770 -2.022) 5.360 1.772 ( -2.563 1.890 1.918) 3.718 1.817 ( -3.336 -0.099 -2.217) 4.007 1.946 ( 5.263 -0.328 3.380) 6.264 1.992 ( 2.108 -2.835 -0.326) 3.548 2.053 ( 2.338 1.736 1.651) 3.347 2.070 ( 4.355 2.354 -0.739) 5.006 2.108 ( 1.456 1.415 -0.596) 2.116 2.149 ( 0.144 -0.201 -2.993) 3.004 2.249 ( -3.586 -1.194 3.319) 5.030 2.285 ( -3.979 1.906 0.945) 4.512 2.309 ( -0.132 2.510 0.827) 2.646 2.318 ( -1.155 4.162 0.296) 4.329 2.389 ( -2.118 -1.897 2.216) 3.605 2.430 ( -4.410 -2.209 -1.460) 5.144 3.936 ( 2.628 -2.306 0.501) 3.532 3.946 ( 2.492 -2.474 -0.511) 3.548 4.091 ( -3.655 -1.433 2.400) 4.601 4.147 ( -5.307 -2.457 -2.759) 6.466 4.523 ( 1.455 -4.427 1.955) 5.053 4.563 ( 1.248 -4.122 -1.165) 4.462 4.593 ( -0.693 -5.158 1.145) 5.328 4.630 ( -0.911 -5.771 -1.707) 6.086 5.356 ( 0.849 0.863 0.519) 1.317 5.372 ( 0.150 0.768 -0.966) 1.243 5.496 ( 0.117 -1.951 0.168) 1.962 5.502 ( 0.104 -2.467 -0.360) 2.496 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -0.407 0.954 0.405) 1.113 0.794 ( 0.407 0.954 0.405) 1.113 0.877 ( -1.159 2.094 -0.272) 2.409 0.877 ( 1.159 2.094 -0.272) 2.409 1.049 ( -0.987 2.218 2.775) 3.687 1.049 ( 0.987 2.218 2.775) 3.687 1.282 ( -4.798 -4.661 -4.684) 8.166 1.282 ( 4.798 -4.661 -4.684) 8.166 1.621 ( -0.205 2.651 -0.531) 2.712 1.621 ( 0.205 2.651 -0.531) 2.712 1.760 ( -1.521 2.321 -0.909) 2.920 1.760 ( 1.521 2.321 -0.909) 2.920 2.009 ( -0.754 -1.527 1.409) 2.210 2.009 ( 0.754 -1.527 1.409) 2.210 2.120 ( -2.240 -0.819 0.767) 2.506 2.120 ( 2.240 -0.819 0.767) 2.506 2.148 ( -3.839 3.779 0.542) 5.414 2.148 ( 3.839 3.779 0.542) 5.414 2.190 ( -4.882 1.330 -0.333) 5.071 2.190 ( 4.882 1.330 -0.333) 5.071 2.309 ( -0.055 0.705 0.336) 0.783 2.309 ( 0.055 0.705 0.336) 0.783 2.375 ( -0.884 -1.512 0.449) 1.808 2.375 ( 0.884 -1.512 0.449) 1.808 3.987 ( -1.192 -1.252 0.266) 1.749 3.987 ( 1.192 -1.252 0.266) 1.749 4.051 ( -2.442 -3.360 -0.427) 4.176 4.051 ( 2.442 -3.360 -0.427) 4.176 4.555 ( -1.407 -3.899 2.081) 4.639 4.555 ( 1.407 -3.899 2.081) 4.639 4.607 ( -1.305 -5.389 -1.943) 5.876 4.607 ( 1.305 -5.389 -1.943) 5.876 5.370 ( -0.427 0.993 -0.096) 1.085 5.370 ( 0.427 0.993 -0.096) 1.085 5.500 ( -0.234 -2.962 -0.172) 2.976 5.500 ( 0.234 -2.962 -0.172) 2.976 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 0.810 0.803) 1.140 0.839 ( 0.000 -2.020 -1.190) 2.345 0.843 ( 0.000 -2.568 -0.565) 2.629 0.845 ( 0.000 -2.686 -2.399) 3.601 1.028 ( 0.000 1.300 5.012) 5.178 1.055 ( 0.000 -2.304 3.329) 4.048 1.316 ( 0.000 1.669 0.311) 1.697 1.356 ( 0.000 -1.605 -1.821) 2.427 1.673 ( 0.000 1.819 -2.209) 2.862 1.703 ( 0.000 0.052 -3.806) 3.807 1.827 ( 0.000 -0.074 -1.035) 1.038 1.827 ( 0.000 2.362 -1.065) 2.591 1.856 ( 0.000 -0.577 0.797) 0.984 1.880 ( 0.000 -1.557 -2.036) 2.564 2.052 ( 0.000 0.882 -0.204) 0.905 2.057 ( 0.000 0.289 -0.612) 0.677 2.136 ( 0.000 1.332 0.693) 1.501 2.140 ( 0.000 0.902 0.405) 0.989 2.306 ( 0.000 3.361 3.391) 4.774 2.360 ( 0.000 1.652 -0.565) 1.746 2.398 ( 0.000 -1.713 1.086) 2.028 2.417 ( 0.000 0.980 0.855) 1.300 2.481 ( 0.000 0.797 2.471) 2.597 2.509 ( 0.000 -3.132 -0.702) 3.210 3.841 ( 0.000 -0.690 0.624) 0.930 3.851 ( 0.000 -1.642 -0.246) 1.660 4.211 ( 0.000 1.834 1.429) 2.325 4.255 ( 0.000 -2.119 -2.556) 3.320 4.418 ( 0.000 -1.607 0.345) 1.644 4.438 ( 0.000 -3.148 -1.549) 3.508 4.558 ( 0.000 -1.128 0.619) 1.287 4.565 ( 0.000 -1.939 0.006) 1.939 5.335 ( 0.000 0.195 -0.271) 0.334 5.343 ( 0.000 -0.570 -0.950) 1.108 5.495 ( 0.000 0.100 0.387) 0.400 5.497 ( 0.000 -0.072 0.226) 0.237 ======================= Grid point 190 (70/72) ======================= q-point: ( 0.17 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.174 0.504 1.667) 1.750 0.836 ( -0.668 -1.847 -1.611) 2.540 0.879 ( 3.511 -1.774 0.126) 3.936 0.884 ( 3.808 -1.463 -0.456) 4.104 1.000 ( -2.686 0.241 1.191) 2.948 1.018 ( -2.599 -1.351 0.916) 3.069 1.271 ( -3.058 3.562 2.494) 5.316 1.348 ( -1.819 -3.807 -3.088) 5.229 1.705 ( 1.449 1.777 -1.689) 2.848 1.718 ( 1.419 0.845 -2.526) 3.018 1.828 ( -1.408 -0.134 0.986) 1.724 1.844 ( -0.820 -0.995 -0.421) 1.356 1.870 ( 4.177 2.521 -0.041) 4.879 1.901 ( 3.019 -0.711 -2.455) 3.956 2.049 ( 0.077 1.482 -0.232) 1.502 2.057 ( -0.099 0.906 -0.789) 1.206 2.114 ( -1.520 0.268 0.834) 1.754 2.129 ( -0.997 -1.115 -0.450) 1.562 2.291 ( -1.189 2.848 3.307) 4.523 2.343 ( -1.487 0.864 -0.353) 1.756 2.378 ( -1.649 -1.552 1.081) 2.509 2.406 ( -1.300 -0.280 0.062) 1.332 2.458 ( -2.283 2.049 2.405) 3.898 2.480 ( -2.670 -1.257 -0.202) 2.958 3.856 ( 1.474 -0.791 0.501) 1.747 3.864 ( 1.302 -1.554 -0.202) 2.037 4.172 ( -3.537 1.319 1.256) 3.979 4.209 ( -4.145 -2.100 -2.065) 5.084 4.431 ( 1.257 -1.309 0.432) 1.865 4.452 ( 1.314 -3.052 -1.495) 3.644 4.553 ( -0.476 -1.009 0.641) 1.287 4.563 ( -0.276 -2.007 -0.184) 2.034 5.347 ( 1.078 0.465 -0.042) 1.175 5.358 ( 1.203 -0.543 -1.035) 1.677 5.483 ( -1.062 -0.248 0.410) 1.165 5.486 ( -1.024 -0.503 0.105) 1.146 ======================= Grid point 191 (71/72) ======================= q-point: ( 0.33 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.975 1.085 1.590) 2.158 0.827 ( 0.106 0.089 -0.019) 0.140 0.919 ( -2.221 1.400 -0.511) 2.674 0.933 ( -2.274 0.305 -1.774) 2.900 0.995 ( 5.405 -0.994 0.376) 5.508 1.014 ( 4.621 -2.696 -1.586) 5.580 1.207 ( -3.170 2.249 2.885) 4.840 1.277 ( -4.764 -4.697 -3.071) 7.361 1.711 ( -0.575 4.420 -0.356) 4.471 1.727 ( -1.009 3.368 -1.827) 3.962 1.798 ( -0.758 -1.249 0.834) 1.682 1.820 ( -1.130 -2.225 -1.239) 2.787 1.956 ( 1.691 2.862 1.049) 3.486 1.967 ( 2.480 1.861 0.068) 3.101 2.061 ( 0.309 -0.717 1.570) 1.753 2.089 ( 2.398 -0.970 -1.171) 2.840 2.104 ( 1.991 -1.343 -0.722) 2.508 2.110 ( 1.585 -2.055 -1.279) 2.894 2.267 ( -1.113 3.100 2.689) 4.252 2.313 ( -1.304 1.927 -1.070) 2.561 2.337 ( -2.082 -2.683 1.472) 3.702 2.365 ( -2.445 -1.675 -0.352) 2.985 2.388 ( -3.878 2.778 1.992) 5.169 2.406 ( -4.125 0.638 0.198) 4.178 3.903 ( 3.089 -0.812 0.279) 3.206 3.908 ( 3.037 -1.219 -0.113) 3.275 4.080 ( -4.883 0.352 0.878) 4.974 4.103 ( -5.562 -1.807 -1.151) 5.961 4.466 ( 1.967 -0.914 0.649) 2.264 4.487 ( 1.970 -2.857 -1.313) 3.711 4.537 ( -1.108 -0.842 0.695) 1.556 4.552 ( -0.832 -2.277 -0.617) 2.502 5.374 ( 1.344 0.955 0.133) 1.654 5.383 ( 1.094 0.221 -0.760) 1.350 5.457 ( -1.302 -1.427 0.232) 1.946 5.460 ( -1.386 -1.507 -0.041) 2.049 ======================= Grid point 192 (72/72) ======================= q-point: (-0.50 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -0.432 3.022 -0.446) 3.085 0.833 ( 0.432 3.022 -0.446) 3.085 0.887 ( -0.577 -1.384 -0.995) 1.800 0.887 ( 0.577 -1.384 -0.995) 1.800 1.095 ( -1.881 2.635 0.944) 3.372 1.095 ( 1.881 2.635 0.944) 3.372 1.171 ( -3.519 -5.273 -1.300) 6.471 1.171 ( 3.519 -5.273 -1.300) 6.471 1.704 ( -0.459 5.389 -0.869) 5.478 1.704 ( 0.459 5.389 -0.869) 5.478 1.800 ( -0.719 -2.026 -0.290) 2.169 1.800 ( 0.719 -2.026 -0.290) 2.169 1.976 ( -0.720 2.284 0.841) 2.538 1.976 ( 0.720 2.284 0.841) 2.538 2.068 ( -1.022 -4.542 0.224) 4.661 2.068 ( 1.022 -4.542 0.224) 4.661 2.207 ( -2.757 2.705 -0.112) 3.864 2.207 ( 2.757 2.705 -0.112) 3.864 2.233 ( -4.011 0.857 0.472) 4.129 2.233 ( 4.011 0.857 0.472) 4.129 2.328 ( -0.603 0.723 0.638) 1.137 2.328 ( 0.603 0.723 0.638) 1.137 2.345 ( -0.569 -1.216 0.345) 1.386 2.345 ( 0.569 -1.216 0.345) 1.386 3.976 ( -1.930 0.218 0.145) 1.948 3.976 ( 1.930 0.218 0.145) 1.948 3.997 ( -2.424 -1.933 -0.106) 3.102 3.997 ( 2.424 -1.933 -0.106) 3.102 4.507 ( -1.776 -0.732 0.766) 2.068 4.507 ( 1.776 -0.732 0.766) 2.068 4.526 ( -1.602 -2.641 -1.044) 3.260 4.526 ( 1.602 -2.641 -1.044) 3.260 5.395 ( -0.317 1.702 -0.075) 1.733 5.395 ( 0.317 1.702 -0.075) 1.733 5.440 ( -0.097 -2.811 -0.106) 2.814 5.440 ( 0.097 -2.811 -0.106) 2.814 =================== 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 3/11880 10.0 17.001 25.725 16.459 0.000 0.000 -0.000 3/11880 20.0 3.931 5.571 3.459 0.000 0.000 -0.000 3/11880 30.0 2.182 3.067 1.864 0.000 0.000 -0.000 3/11880 40.0 1.543 2.174 1.304 0.000 0.000 -0.000 3/11880 50.0 1.203 1.701 1.011 0.000 0.000 -0.000 3/11880 60.0 0.988 1.403 0.827 0.000 0.000 -0.000 3/11880 70.0 0.840 1.196 0.701 0.000 0.000 -0.000 3/11880 80.0 0.730 1.044 0.609 0.000 0.000 -0.000 3/11880 90.0 0.647 0.927 0.538 0.000 0.000 -0.000 3/11880 100.0 0.580 0.834 0.482 0.000 0.000 -0.000 3/11880 110.0 0.527 0.758 0.437 0.000 0.000 -0.000 3/11880 120.0 0.482 0.695 0.400 0.000 0.000 -0.000 3/11880 130.0 0.444 0.641 0.369 0.000 0.000 -0.000 3/11880 140.0 0.412 0.596 0.342 0.000 0.000 -0.000 3/11880 150.0 0.384 0.556 0.319 0.000 0.000 -0.000 3/11880 160.0 0.360 0.521 0.299 0.000 0.000 -0.000 3/11880 170.0 0.339 0.491 0.281 0.000 0.000 -0.000 3/11880 180.0 0.320 0.464 0.265 0.000 0.000 -0.000 3/11880 190.0 0.303 0.439 0.251 0.000 0.000 -0.000 3/11880 200.0 0.288 0.417 0.238 0.000 0.000 -0.000 3/11880 210.0 0.274 0.398 0.227 0.000 0.000 -0.000 3/11880 220.0 0.262 0.380 0.216 0.000 0.000 -0.000 3/11880 230.0 0.250 0.363 0.207 0.000 0.000 -0.000 3/11880 240.0 0.240 0.348 0.198 0.000 0.000 -0.000 3/11880 250.0 0.230 0.334 0.190 0.000 0.000 -0.000 3/11880 260.0 0.221 0.321 0.183 0.000 0.000 -0.000 3/11880 270.0 0.213 0.310 0.176 0.000 0.000 -0.000 3/11880 280.0 0.205 0.299 0.170 0.000 0.000 -0.000 3/11880 290.0 0.198 0.288 0.164 0.000 0.000 -0.000 3/11880 300.0 0.192 0.279 0.159 0.000 0.000 -0.000 3/11880 310.0 0.185 0.270 0.153 0.000 0.000 -0.000 3/11880 320.0 0.180 0.261 0.149 0.000 0.000 -0.000 3/11880 330.0 0.174 0.253 0.144 0.000 0.000 -0.000 3/11880 340.0 0.169 0.246 0.140 0.000 0.000 -0.000 3/11880 350.0 0.164 0.239 0.136 0.000 0.000 -0.000 3/11880 360.0 0.160 0.232 0.132 0.000 0.000 -0.000 3/11880 370.0 0.155 0.226 0.128 0.000 0.000 -0.000 3/11880 380.0 0.151 0.220 0.125 0.000 0.000 -0.000 3/11880 390.0 0.147 0.215 0.122 0.000 0.000 -0.000 3/11880 400.0 0.144 0.209 0.119 0.000 0.000 -0.000 3/11880 410.0 0.140 0.204 0.116 0.000 0.000 -0.000 3/11880 420.0 0.137 0.199 0.113 0.000 0.000 -0.000 3/11880 430.0 0.134 0.195 0.111 0.000 0.000 -0.000 3/11880 440.0 0.131 0.190 0.108 0.000 0.000 -0.000 3/11880 450.0 0.128 0.186 0.106 0.000 0.000 -0.000 3/11880 460.0 0.125 0.182 0.103 0.000 0.000 -0.000 3/11880 470.0 0.122 0.178 0.101 0.000 0.000 -0.000 3/11880 480.0 0.120 0.174 0.099 0.000 0.000 -0.000 3/11880 490.0 0.117 0.171 0.097 0.000 0.000 -0.000 3/11880 500.0 0.115 0.167 0.095 0.000 0.000 -0.000 3/11880 510.0 0.113 0.164 0.093 0.000 0.000 -0.000 3/11880 520.0 0.111 0.161 0.091 0.000 0.000 -0.000 3/11880 530.0 0.108 0.158 0.090 0.000 0.000 -0.000 3/11880 540.0 0.106 0.155 0.088 0.000 0.000 -0.000 3/11880 550.0 0.105 0.152 0.086 0.000 0.000 -0.000 3/11880 560.0 0.103 0.150 0.085 0.000 0.000 -0.000 3/11880 570.0 0.101 0.147 0.083 0.000 0.000 -0.000 3/11880 580.0 0.099 0.144 0.082 0.000 0.000 -0.000 3/11880 590.0 0.097 0.142 0.081 0.000 0.000 -0.000 3/11880 600.0 0.096 0.140 0.079 0.000 0.000 -0.000 3/11880 610.0 0.094 0.137 0.078 0.000 0.000 -0.000 3/11880 620.0 0.093 0.135 0.077 0.000 0.000 -0.000 3/11880 630.0 0.091 0.133 0.075 0.000 0.000 -0.000 3/11880 640.0 0.090 0.131 0.074 0.000 0.000 -0.000 3/11880 650.0 0.088 0.129 0.073 0.000 0.000 -0.000 3/11880 660.0 0.087 0.127 0.072 0.000 0.000 -0.000 3/11880 670.0 0.086 0.125 0.071 0.000 0.000 -0.000 3/11880 680.0 0.085 0.123 0.070 0.000 0.000 -0.000 3/11880 690.0 0.083 0.121 0.069 0.000 0.000 -0.000 3/11880 700.0 0.082 0.120 0.068 0.000 0.000 -0.000 3/11880 710.0 0.081 0.118 0.067 0.000 0.000 -0.000 3/11880 720.0 0.080 0.116 0.066 0.000 0.000 -0.000 3/11880 730.0 0.079 0.115 0.065 0.000 0.000 -0.000 3/11880 740.0 0.078 0.113 0.064 0.000 0.000 -0.000 3/11880 750.0 0.077 0.112 0.063 0.000 0.000 -0.000 3/11880 760.0 0.076 0.110 0.063 0.000 0.000 -0.000 3/11880 770.0 0.075 0.109 0.062 0.000 0.000 -0.000 3/11880 780.0 0.074 0.107 0.061 0.000 0.000 -0.000 3/11880 790.0 0.073 0.106 0.060 0.000 0.000 -0.000 3/11880 800.0 0.072 0.105 0.059 0.000 0.000 -0.000 3/11880 810.0 0.071 0.103 0.059 0.000 0.000 -0.000 3/11880 820.0 0.070 0.102 0.058 0.000 0.000 -0.000 3/11880 830.0 0.069 0.101 0.057 0.000 0.000 -0.000 3/11880 840.0 0.068 0.100 0.057 0.000 0.000 -0.000 3/11880 850.0 0.068 0.099 0.056 0.000 0.000 -0.000 3/11880 860.0 0.067 0.097 0.055 0.000 0.000 -0.000 3/11880 870.0 0.066 0.096 0.055 0.000 0.000 -0.000 3/11880 880.0 0.065 0.095 0.054 0.000 0.000 -0.000 3/11880 890.0 0.065 0.094 0.053 0.000 0.000 -0.000 3/11880 900.0 0.064 0.093 0.053 0.000 0.000 -0.000 3/11880 910.0 0.063 0.092 0.052 0.000 0.000 -0.000 3/11880 920.0 0.062 0.091 0.052 0.000 0.000 -0.000 3/11880 930.0 0.062 0.090 0.051 0.000 0.000 -0.000 3/11880 940.0 0.061 0.089 0.051 0.000 0.000 -0.000 3/11880 950.0 0.061 0.088 0.050 0.000 0.000 -0.000 3/11880 960.0 0.060 0.087 0.049 0.000 0.000 -0.000 3/11880 970.0 0.059 0.086 0.049 0.000 0.000 -0.000 3/11880 980.0 0.059 0.086 0.048 0.000 0.000 -0.000 3/11880 990.0 0.058 0.085 0.048 0.000 0.000 -0.000 3/11880 1000.0 0.057 0.084 0.048 0.000 0.000 -0.000 3/11880 Thermal conductivity related properties were written into "kappa-m6115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|