----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:04:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.004018500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.918185930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.013337699999999 Atomic positions (fractional): *1 Ca 0.85140790791259 0.75000000000000 0.07476327020098 40.078 2 Ca 0.14859209208741 0.25000000000000 0.92523672979902 40.078 3 Ca 0.35140790791259 0.75000000000000 0.42523672979902 40.078 4 Ca 0.64859209208741 0.25000000000000 0.57476327020098 40.078 *5 Ge 0.23146130963261 0.75000000000000 0.10458803814044 72.640 6 Ge 0.26853869036739 0.25000000000000 0.60458803814044 72.640 7 Ge 0.76853869036739 0.25000000000000 0.89541196185956 72.640 8 Ge 0.73146130963261 0.75000000000000 0.39541196185956 72.640 *9 Sr 0.52166027377169 0.25000000000000 0.18007099320318 87.620 10 Sr 0.02166027377169 0.25000000000000 0.31992900679682 87.620 11 Sr 0.97833972622831 0.75000000000000 0.68007099320318 87.620 12 Sr 0.47833972622831 0.75000000000000 0.81992900679682 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.004018500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.918185930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.013337699999999 Atomic positions (fractional): *1 Ca 0.85140790791259 0.75000000000000 0.07476327020098 40.078 > 1 2 Ca 0.14859209208741 0.25000000000000 0.92523672979902 40.078 > 2 3 Ca 0.35140790791259 0.75000000000000 0.42523672979902 40.078 > 3 4 Ca 0.64859209208741 0.25000000000000 0.57476327020098 40.078 > 4 *5 Ge 0.23146130963261 0.75000000000000 0.10458803814044 72.640 > 5 6 Ge 0.26853869036739 0.25000000000000 0.60458803814044 72.640 > 6 7 Ge 0.76853869036739 0.25000000000000 0.89541196185956 72.640 > 7 8 Ge 0.73146130963261 0.75000000000000 0.39541196185956 72.640 > 8 *9 Sr 0.52166027377169 0.25000000000000 0.18007099320318 87.620 > 9 10 Sr 0.02166027377169 0.25000000000000 0.31992900679682 87.620 > 10 11 Sr 0.97833972622831 0.75000000000000 0.68007099320318 87.620 > 11 12 Sr 0.47833972622831 0.75000000000000 0.81992900679682 87.620 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.008037000000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.754557790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.026675399999998 Atomic positions (fractional): *1 Ca 0.42570395395630 0.25000000000000 0.03738163510049 40.078 > 1 2 Ca 0.92570395395630 0.25000000000000 0.03738163510049 40.078 > 1 3 Ca 0.42570395395630 0.58333333333333 0.03738163510049 40.078 > 1 4 Ca 0.92570395395630 0.58333333333333 0.03738163510049 40.078 > 1 5 Ca 0.42570395395630 0.91666666666667 0.03738163510049 40.078 > 1 6 Ca 0.92570395395630 0.91666666666667 0.03738163510049 40.078 > 1 7 Ca 0.42570395395630 0.25000000000000 0.53738163510049 40.078 > 1 8 Ca 0.92570395395630 0.25000000000000 0.53738163510049 40.078 > 1 9 Ca 0.42570395395630 0.58333333333333 0.53738163510049 40.078 > 1 10 Ca 0.92570395395630 0.58333333333333 0.53738163510049 40.078 > 1 11 Ca 0.42570395395630 0.91666666666667 0.53738163510049 40.078 > 1 12 Ca 0.92570395395630 0.91666666666667 0.53738163510049 40.078 > 1 13 Ca 0.07429604604370 0.08333333333333 0.46261836489951 40.078 > 2 14 Ca 0.57429604604370 0.08333333333333 0.46261836489951 40.078 > 2 15 Ca 0.07429604604370 0.41666666666667 0.46261836489951 40.078 > 2 16 Ca 0.57429604604370 0.41666666666667 0.46261836489951 40.078 > 2 17 Ca 0.07429604604370 0.75000000000000 0.46261836489951 40.078 > 2 18 Ca 0.57429604604370 0.75000000000000 0.46261836489951 40.078 > 2 19 Ca 0.07429604604370 0.08333333333333 0.96261836489951 40.078 > 2 20 Ca 0.57429604604370 0.08333333333333 0.96261836489951 40.078 > 2 21 Ca 0.07429604604370 0.41666666666667 0.96261836489951 40.078 > 2 22 Ca 0.57429604604370 0.41666666666667 0.96261836489951 40.078 > 2 23 Ca 0.07429604604370 0.75000000000000 0.96261836489951 40.078 > 2 24 Ca 0.57429604604370 0.75000000000000 0.96261836489951 40.078 > 2 25 Ca 0.17570395395630 0.25000000000000 0.21261836489951 40.078 > 3 26 Ca 0.67570395395630 0.25000000000000 0.21261836489951 40.078 > 3 27 Ca 0.17570395395630 0.58333333333333 0.21261836489951 40.078 > 3 28 Ca 0.67570395395630 0.58333333333333 0.21261836489951 40.078 > 3 29 Ca 0.17570395395630 0.91666666666667 0.21261836489951 40.078 > 3 30 Ca 0.67570395395630 0.91666666666667 0.21261836489951 40.078 > 3 31 Ca 0.17570395395630 0.25000000000000 0.71261836489951 40.078 > 3 32 Ca 0.67570395395630 0.25000000000000 0.71261836489951 40.078 > 3 33 Ca 0.17570395395630 0.58333333333333 0.71261836489951 40.078 > 3 34 Ca 0.67570395395630 0.58333333333333 0.71261836489951 40.078 > 3 35 Ca 0.17570395395630 0.91666666666667 0.71261836489951 40.078 > 3 36 Ca 0.67570395395630 0.91666666666667 0.71261836489951 40.078 > 3 37 Ca 0.32429604604370 0.08333333333333 0.28738163510049 40.078 > 4 38 Ca 0.82429604604370 0.08333333333333 0.28738163510049 40.078 > 4 39 Ca 0.32429604604370 0.41666666666667 0.28738163510049 40.078 > 4 40 Ca 0.82429604604370 0.41666666666667 0.28738163510049 40.078 > 4 41 Ca 0.32429604604370 0.75000000000000 0.28738163510049 40.078 > 4 42 Ca 0.82429604604370 0.75000000000000 0.28738163510049 40.078 > 4 43 Ca 0.32429604604370 0.08333333333333 0.78738163510049 40.078 > 4 44 Ca 0.82429604604370 0.08333333333333 0.78738163510049 40.078 > 4 45 Ca 0.32429604604370 0.41666666666667 0.78738163510049 40.078 > 4 46 Ca 0.82429604604370 0.41666666666667 0.78738163510049 40.078 > 4 47 Ca 0.32429604604370 0.75000000000000 0.78738163510049 40.078 > 4 48 Ca 0.82429604604370 0.75000000000000 0.78738163510049 40.078 > 4 *49 Ge 0.11573065481631 0.25000000000000 0.05229401907022 72.640 > 5 50 Ge 0.61573065481631 0.25000000000000 0.05229401907022 72.640 > 5 51 Ge 0.11573065481631 0.58333333333333 0.05229401907022 72.640 > 5 52 Ge 0.61573065481631 0.58333333333333 0.05229401907022 72.640 > 5 53 Ge 0.11573065481631 0.91666666666667 0.05229401907022 72.640 > 5 54 Ge 0.61573065481631 0.91666666666667 0.05229401907022 72.640 > 5 55 Ge 0.11573065481631 0.25000000000000 0.55229401907022 72.640 > 5 56 Ge 0.61573065481631 0.25000000000000 0.55229401907022 72.640 > 5 57 Ge 0.11573065481631 0.58333333333333 0.55229401907022 72.640 > 5 58 Ge 0.61573065481631 0.58333333333333 0.55229401907022 72.640 > 5 59 Ge 0.11573065481631 0.91666666666667 0.55229401907022 72.640 > 5 60 Ge 0.61573065481631 0.91666666666667 0.55229401907022 72.640 > 5 61 Ge 0.13426934518369 0.08333333333333 0.30229401907022 72.640 > 6 62 Ge 0.63426934518369 0.08333333333333 0.30229401907022 72.640 > 6 63 Ge 0.13426934518369 0.41666666666667 0.30229401907022 72.640 > 6 64 Ge 0.63426934518369 0.41666666666667 0.30229401907022 72.640 > 6 65 Ge 0.13426934518369 0.75000000000000 0.30229401907022 72.640 > 6 66 Ge 0.63426934518369 0.75000000000000 0.30229401907022 72.640 > 6 67 Ge 0.13426934518369 0.08333333333333 0.80229401907022 72.640 > 6 68 Ge 0.63426934518369 0.08333333333333 0.80229401907022 72.640 > 6 69 Ge 0.13426934518369 0.41666666666667 0.80229401907022 72.640 > 6 70 Ge 0.63426934518369 0.41666666666667 0.80229401907022 72.640 > 6 71 Ge 0.13426934518369 0.75000000000000 0.80229401907022 72.640 > 6 72 Ge 0.63426934518369 0.75000000000000 0.80229401907022 72.640 > 6 73 Ge 0.38426934518369 0.08333333333333 0.44770598092978 72.640 > 7 74 Ge 0.88426934518369 0.08333333333333 0.44770598092978 72.640 > 7 75 Ge 0.38426934518369 0.41666666666667 0.44770598092978 72.640 > 7 76 Ge 0.88426934518369 0.41666666666667 0.44770598092978 72.640 > 7 77 Ge 0.38426934518369 0.75000000000000 0.44770598092978 72.640 > 7 78 Ge 0.88426934518369 0.75000000000000 0.44770598092978 72.640 > 7 79 Ge 0.38426934518369 0.08333333333333 0.94770598092978 72.640 > 7 80 Ge 0.88426934518369 0.08333333333333 0.94770598092978 72.640 > 7 81 Ge 0.38426934518369 0.41666666666667 0.94770598092978 72.640 > 7 82 Ge 0.88426934518369 0.41666666666667 0.94770598092978 72.640 > 7 83 Ge 0.38426934518369 0.75000000000000 0.94770598092978 72.640 > 7 84 Ge 0.88426934518369 0.75000000000000 0.94770598092978 72.640 > 7 85 Ge 0.36573065481631 0.25000000000000 0.19770598092978 72.640 > 8 86 Ge 0.86573065481631 0.25000000000000 0.19770598092978 72.640 > 8 87 Ge 0.36573065481631 0.58333333333333 0.19770598092978 72.640 > 8 88 Ge 0.86573065481631 0.58333333333333 0.19770598092978 72.640 > 8 89 Ge 0.36573065481631 0.91666666666667 0.19770598092978 72.640 > 8 90 Ge 0.86573065481631 0.91666666666667 0.19770598092978 72.640 > 8 91 Ge 0.36573065481631 0.25000000000000 0.69770598092978 72.640 > 8 92 Ge 0.86573065481631 0.25000000000000 0.69770598092978 72.640 > 8 93 Ge 0.36573065481631 0.58333333333333 0.69770598092978 72.640 > 8 94 Ge 0.86573065481631 0.58333333333333 0.69770598092978 72.640 > 8 95 Ge 0.36573065481631 0.91666666666667 0.69770598092978 72.640 > 8 96 Ge 0.86573065481631 0.91666666666667 0.69770598092978 72.640 > 8 *97 Sr 0.26083013688584 0.08333333333333 0.09003549660159 87.620 > 9 98 Sr 0.76083013688584 0.08333333333333 0.09003549660159 87.620 > 9 99 Sr 0.26083013688584 0.41666666666667 0.09003549660159 87.620 > 9 100 Sr 0.76083013688584 0.41666666666667 0.09003549660159 87.620 > 9 101 Sr 0.26083013688584 0.75000000000000 0.09003549660159 87.620 > 9 102 Sr 0.76083013688584 0.75000000000000 0.09003549660159 87.620 > 9 103 Sr 0.26083013688584 0.08333333333333 0.59003549660159 87.620 > 9 104 Sr 0.76083013688584 0.08333333333333 0.59003549660159 87.620 > 9 105 Sr 0.26083013688584 0.41666666666667 0.59003549660159 87.620 > 9 106 Sr 0.76083013688584 0.41666666666667 0.59003549660159 87.620 > 9 107 Sr 0.26083013688584 0.75000000000000 0.59003549660159 87.620 > 9 108 Sr 0.76083013688584 0.75000000000000 0.59003549660159 87.620 > 9 109 Sr 0.01083013688584 0.08333333333333 0.15996450339841 87.620 > 10 110 Sr 0.51083013688584 0.08333333333333 0.15996450339841 87.620 > 10 111 Sr 0.01083013688584 0.41666666666667 0.15996450339841 87.620 > 10 112 Sr 0.51083013688584 0.41666666666667 0.15996450339841 87.620 > 10 113 Sr 0.01083013688584 0.75000000000000 0.15996450339841 87.620 > 10 114 Sr 0.51083013688584 0.75000000000000 0.15996450339841 87.620 > 10 115 Sr 0.01083013688584 0.08333333333333 0.65996450339841 87.620 > 10 116 Sr 0.51083013688584 0.08333333333333 0.65996450339841 87.620 > 10 117 Sr 0.01083013688584 0.41666666666667 0.65996450339841 87.620 > 10 118 Sr 0.51083013688584 0.41666666666667 0.65996450339841 87.620 > 10 119 Sr 0.01083013688584 0.75000000000000 0.65996450339841 87.620 > 10 120 Sr 0.51083013688584 0.75000000000000 0.65996450339841 87.620 > 10 121 Sr 0.48916986311416 0.25000000000000 0.34003549660159 87.620 > 11 122 Sr 0.98916986311416 0.25000000000000 0.34003549660159 87.620 > 11 123 Sr 0.48916986311416 0.58333333333333 0.34003549660159 87.620 > 11 124 Sr 0.98916986311416 0.58333333333333 0.34003549660159 87.620 > 11 125 Sr 0.48916986311416 0.91666666666667 0.34003549660159 87.620 > 11 126 Sr 0.98916986311416 0.91666666666667 0.34003549660159 87.620 > 11 127 Sr 0.48916986311416 0.25000000000000 0.84003549660159 87.620 > 11 128 Sr 0.98916986311416 0.25000000000000 0.84003549660159 87.620 > 11 129 Sr 0.48916986311416 0.58333333333333 0.84003549660159 87.620 > 11 130 Sr 0.98916986311416 0.58333333333333 0.84003549660159 87.620 > 11 131 Sr 0.48916986311416 0.91666666666667 0.84003549660159 87.620 > 11 132 Sr 0.98916986311416 0.91666666666667 0.84003549660159 87.620 > 11 133 Sr 0.23916986311416 0.25000000000000 0.40996450339841 87.620 > 12 134 Sr 0.73916986311416 0.25000000000000 0.40996450339841 87.620 > 12 135 Sr 0.23916986311416 0.58333333333333 0.40996450339841 87.620 > 12 136 Sr 0.73916986311416 0.58333333333333 0.40996450339841 87.620 > 12 137 Sr 0.23916986311416 0.91666666666667 0.40996450339841 87.620 > 12 138 Sr 0.73916986311416 0.91666666666667 0.40996450339841 87.620 > 12 139 Sr 0.23916986311416 0.25000000000000 0.90996450339841 87.620 > 12 140 Sr 0.73916986311416 0.25000000000000 0.90996450339841 87.620 > 12 141 Sr 0.23916986311416 0.58333333333333 0.90996450339841 87.620 > 12 142 Sr 0.73916986311416 0.58333333333333 0.90996450339841 87.620 > 12 143 Sr 0.23916986311416 0.91666666666667 0.90996450339841 87.620 > 12 144 Sr 0.73916986311416 0.91666666666667 0.90996450339841 87.620 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.9836574 0.0000000 0.0000000 0.0000000 49.4713111 0.0000000 0.0000000 0.0000000 17.0024150 -------------------------- Born effective charges -------------------------- 1 Ca 1.5309532 0.0000000 0.1117157 0.0000000 2.2113930 0.0000000 0.0310670 0.0000000 1.7007676 2 Ca 1.5309532 0.0000000 0.1117157 0.0000000 2.2113930 0.0000000 0.0310670 0.0000000 1.7007676 3 Ca 1.5309532 0.0000000 -0.1117157 0.0000000 2.2113930 0.0000000 -0.0310670 0.0000000 1.7007676 4 Ca 1.5309532 0.0000000 -0.1117157 0.0000000 2.2113930 0.0000000 -0.0310670 0.0000000 1.7007676 5 Ge -3.7909760 0.0000000 0.1208229 0.0000000 -6.5528349 0.0000000 -0.1418736 0.0000000 -3.9059713 6 Ge -3.7909760 0.0000000 -0.1208229 0.0000000 -6.5528349 0.0000000 0.1418736 0.0000000 -3.9059713 7 Ge -3.7909760 0.0000000 0.1208229 0.0000000 -6.5528349 0.0000000 -0.1418736 0.0000000 -3.9059713 8 Ge -3.7909760 0.0000000 -0.1208229 0.0000000 -6.5528349 0.0000000 0.1418736 0.0000000 -3.9059713 9 Sr 2.2600227 0.0000000 0.1746641 0.0000000 4.3414419 0.0000000 0.0479270 0.0000000 2.2052037 10 Sr 2.2600227 0.0000000 -0.1746641 0.0000000 4.3414419 0.0000000 -0.0479270 0.0000000 2.2052037 11 Sr 2.2600227 0.0000000 -0.1746641 0.0000000 4.3414419 0.0000000 -0.0479270 0.0000000 2.2052037 12 Sr 2.2600227 0.0000000 0.1746641 0.0000000 4.3414419 0.0000000 0.0479270 0.0000000 2.2052037 ---------------------------------------------------------------------------- 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): 0.009 Solver_block: 100 / 240 - Time: 1.594 Solver_block: 200 / 240 - Time: 1.594 Solver_block: 240 / 240 - Time: 0.752 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.064 --------------------------------- 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 00:04:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:04:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 8.004018500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.918185930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.013337699999999 Atomic positions (fractional): 1 Ca 0.85140790791259 0.75000000000000 0.07476327020098 40.078 2 Ca 0.14859209208741 0.25000000000000 0.92523672979902 40.078 3 Ca 0.35140790791259 0.75000000000000 0.42523672979902 40.078 4 Ca 0.64859209208741 0.25000000000000 0.57476327020098 40.078 5 Ge 0.23146130963261 0.75000000000000 0.10458803814044 72.640 6 Ge 0.26853869036739 0.25000000000000 0.60458803814044 72.640 7 Ge 0.76853869036739 0.25000000000000 0.89541196185956 72.640 8 Ge 0.73146130963261 0.75000000000000 0.39541196185956 72.640 9 Sr 0.52166027377169 0.25000000000000 0.18007099320318 87.620 10 Sr 0.02166027377169 0.25000000000000 0.31992900679682 87.620 11 Sr 0.97833972622831 0.75000000000000 0.68007099320318 87.620 12 Sr 0.47833972622831 0.75000000000000 0.81992900679682 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.008037000000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.754557790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.026675399999998 Atomic positions (fractional): 1 Ca 0.42570395395630 0.25000000000000 0.03738163510049 40.078 > 1 2 Ca 0.92570395395630 0.25000000000000 0.03738163510049 40.078 > 1 3 Ca 0.42570395395630 0.58333333333333 0.03738163510049 40.078 > 1 4 Ca 0.92570395395630 0.58333333333333 0.03738163510049 40.078 > 1 5 Ca 0.42570395395630 0.91666666666667 0.03738163510049 40.078 > 1 6 Ca 0.92570395395630 0.91666666666667 0.03738163510049 40.078 > 1 7 Ca 0.42570395395630 0.25000000000000 0.53738163510049 40.078 > 1 8 Ca 0.92570395395630 0.25000000000000 0.53738163510049 40.078 > 1 9 Ca 0.42570395395630 0.58333333333333 0.53738163510049 40.078 > 1 10 Ca 0.92570395395630 0.58333333333333 0.53738163510049 40.078 > 1 11 Ca 0.42570395395630 0.91666666666667 0.53738163510049 40.078 > 1 12 Ca 0.92570395395630 0.91666666666667 0.53738163510049 40.078 > 1 13 Ca 0.07429604604370 0.08333333333333 0.46261836489951 40.078 > 13 14 Ca 0.57429604604370 0.08333333333333 0.46261836489951 40.078 > 13 15 Ca 0.07429604604370 0.41666666666667 0.46261836489951 40.078 > 13 16 Ca 0.57429604604370 0.41666666666667 0.46261836489951 40.078 > 13 17 Ca 0.07429604604370 0.75000000000000 0.46261836489951 40.078 > 13 18 Ca 0.57429604604370 0.75000000000000 0.46261836489951 40.078 > 13 19 Ca 0.07429604604370 0.08333333333333 0.96261836489951 40.078 > 13 20 Ca 0.57429604604370 0.08333333333333 0.96261836489951 40.078 > 13 21 Ca 0.07429604604370 0.41666666666667 0.96261836489951 40.078 > 13 22 Ca 0.57429604604370 0.41666666666667 0.96261836489951 40.078 > 13 23 Ca 0.07429604604370 0.75000000000000 0.96261836489951 40.078 > 13 24 Ca 0.57429604604370 0.75000000000000 0.96261836489951 40.078 > 13 25 Ca 0.17570395395630 0.25000000000000 0.21261836489951 40.078 > 25 26 Ca 0.67570395395630 0.25000000000000 0.21261836489951 40.078 > 25 27 Ca 0.17570395395630 0.58333333333333 0.21261836489951 40.078 > 25 28 Ca 0.67570395395630 0.58333333333333 0.21261836489951 40.078 > 25 29 Ca 0.17570395395630 0.91666666666667 0.21261836489951 40.078 > 25 30 Ca 0.67570395395630 0.91666666666667 0.21261836489951 40.078 > 25 31 Ca 0.17570395395630 0.25000000000000 0.71261836489951 40.078 > 25 32 Ca 0.67570395395630 0.25000000000000 0.71261836489951 40.078 > 25 33 Ca 0.17570395395630 0.58333333333333 0.71261836489951 40.078 > 25 34 Ca 0.67570395395630 0.58333333333333 0.71261836489951 40.078 > 25 35 Ca 0.17570395395630 0.91666666666667 0.71261836489951 40.078 > 25 36 Ca 0.67570395395630 0.91666666666667 0.71261836489951 40.078 > 25 37 Ca 0.32429604604370 0.08333333333333 0.28738163510049 40.078 > 37 38 Ca 0.82429604604370 0.08333333333333 0.28738163510049 40.078 > 37 39 Ca 0.32429604604370 0.41666666666667 0.28738163510049 40.078 > 37 40 Ca 0.82429604604370 0.41666666666667 0.28738163510049 40.078 > 37 41 Ca 0.32429604604370 0.75000000000000 0.28738163510049 40.078 > 37 42 Ca 0.82429604604370 0.75000000000000 0.28738163510049 40.078 > 37 43 Ca 0.32429604604370 0.08333333333333 0.78738163510049 40.078 > 37 44 Ca 0.82429604604370 0.08333333333333 0.78738163510049 40.078 > 37 45 Ca 0.32429604604370 0.41666666666667 0.78738163510049 40.078 > 37 46 Ca 0.82429604604370 0.41666666666667 0.78738163510049 40.078 > 37 47 Ca 0.32429604604370 0.75000000000000 0.78738163510049 40.078 > 37 48 Ca 0.82429604604370 0.75000000000000 0.78738163510049 40.078 > 37 49 Ge 0.11573065481631 0.25000000000000 0.05229401907022 72.640 > 49 50 Ge 0.61573065481631 0.25000000000000 0.05229401907022 72.640 > 49 51 Ge 0.11573065481631 0.58333333333333 0.05229401907022 72.640 > 49 52 Ge 0.61573065481631 0.58333333333333 0.05229401907022 72.640 > 49 53 Ge 0.11573065481631 0.91666666666667 0.05229401907022 72.640 > 49 54 Ge 0.61573065481631 0.91666666666667 0.05229401907022 72.640 > 49 55 Ge 0.11573065481631 0.25000000000000 0.55229401907022 72.640 > 49 56 Ge 0.61573065481631 0.25000000000000 0.55229401907022 72.640 > 49 57 Ge 0.11573065481631 0.58333333333333 0.55229401907022 72.640 > 49 58 Ge 0.61573065481631 0.58333333333333 0.55229401907022 72.640 > 49 59 Ge 0.11573065481631 0.91666666666667 0.55229401907022 72.640 > 49 60 Ge 0.61573065481631 0.91666666666667 0.55229401907022 72.640 > 49 61 Ge 0.13426934518369 0.08333333333333 0.30229401907022 72.640 > 61 62 Ge 0.63426934518369 0.08333333333333 0.30229401907022 72.640 > 61 63 Ge 0.13426934518369 0.41666666666667 0.30229401907022 72.640 > 61 64 Ge 0.63426934518369 0.41666666666667 0.30229401907022 72.640 > 61 65 Ge 0.13426934518369 0.75000000000000 0.30229401907022 72.640 > 61 66 Ge 0.63426934518369 0.75000000000000 0.30229401907022 72.640 > 61 67 Ge 0.13426934518369 0.08333333333333 0.80229401907022 72.640 > 61 68 Ge 0.63426934518369 0.08333333333333 0.80229401907022 72.640 > 61 69 Ge 0.13426934518369 0.41666666666667 0.80229401907022 72.640 > 61 70 Ge 0.63426934518369 0.41666666666667 0.80229401907022 72.640 > 61 71 Ge 0.13426934518369 0.75000000000000 0.80229401907022 72.640 > 61 72 Ge 0.63426934518369 0.75000000000000 0.80229401907022 72.640 > 61 73 Ge 0.38426934518369 0.08333333333333 0.44770598092978 72.640 > 73 74 Ge 0.88426934518369 0.08333333333333 0.44770598092978 72.640 > 73 75 Ge 0.38426934518369 0.41666666666667 0.44770598092978 72.640 > 73 76 Ge 0.88426934518369 0.41666666666667 0.44770598092978 72.640 > 73 77 Ge 0.38426934518369 0.75000000000000 0.44770598092978 72.640 > 73 78 Ge 0.88426934518369 0.75000000000000 0.44770598092978 72.640 > 73 79 Ge 0.38426934518369 0.08333333333333 0.94770598092978 72.640 > 73 80 Ge 0.88426934518369 0.08333333333333 0.94770598092978 72.640 > 73 81 Ge 0.38426934518369 0.41666666666667 0.94770598092978 72.640 > 73 82 Ge 0.88426934518369 0.41666666666667 0.94770598092978 72.640 > 73 83 Ge 0.38426934518369 0.75000000000000 0.94770598092978 72.640 > 73 84 Ge 0.88426934518369 0.75000000000000 0.94770598092978 72.640 > 73 85 Ge 0.36573065481631 0.25000000000000 0.19770598092978 72.640 > 85 86 Ge 0.86573065481631 0.25000000000000 0.19770598092978 72.640 > 85 87 Ge 0.36573065481631 0.58333333333333 0.19770598092978 72.640 > 85 88 Ge 0.86573065481631 0.58333333333333 0.19770598092978 72.640 > 85 89 Ge 0.36573065481631 0.91666666666667 0.19770598092978 72.640 > 85 90 Ge 0.86573065481631 0.91666666666667 0.19770598092978 72.640 > 85 91 Ge 0.36573065481631 0.25000000000000 0.69770598092978 72.640 > 85 92 Ge 0.86573065481631 0.25000000000000 0.69770598092978 72.640 > 85 93 Ge 0.36573065481631 0.58333333333333 0.69770598092978 72.640 > 85 94 Ge 0.86573065481631 0.58333333333333 0.69770598092978 72.640 > 85 95 Ge 0.36573065481631 0.91666666666667 0.69770598092978 72.640 > 85 96 Ge 0.86573065481631 0.91666666666667 0.69770598092978 72.640 > 85 97 Sr 0.26083013688584 0.08333333333333 0.09003549660159 87.620 > 97 98 Sr 0.76083013688584 0.08333333333333 0.09003549660159 87.620 > 97 99 Sr 0.26083013688584 0.41666666666667 0.09003549660159 87.620 > 97 100 Sr 0.76083013688584 0.41666666666667 0.09003549660159 87.620 > 97 101 Sr 0.26083013688584 0.75000000000000 0.09003549660159 87.620 > 97 102 Sr 0.76083013688584 0.75000000000000 0.09003549660159 87.620 > 97 103 Sr 0.26083013688584 0.08333333333333 0.59003549660159 87.620 > 97 104 Sr 0.76083013688584 0.08333333333333 0.59003549660159 87.620 > 97 105 Sr 0.26083013688584 0.41666666666667 0.59003549660159 87.620 > 97 106 Sr 0.76083013688584 0.41666666666667 0.59003549660159 87.620 > 97 107 Sr 0.26083013688584 0.75000000000000 0.59003549660159 87.620 > 97 108 Sr 0.76083013688584 0.75000000000000 0.59003549660159 87.620 > 97 109 Sr 0.01083013688584 0.08333333333333 0.15996450339841 87.620 > 109 110 Sr 0.51083013688584 0.08333333333333 0.15996450339841 87.620 > 109 111 Sr 0.01083013688584 0.41666666666667 0.15996450339841 87.620 > 109 112 Sr 0.51083013688584 0.41666666666667 0.15996450339841 87.620 > 109 113 Sr 0.01083013688584 0.75000000000000 0.15996450339841 87.620 > 109 114 Sr 0.51083013688584 0.75000000000000 0.15996450339841 87.620 > 109 115 Sr 0.01083013688584 0.08333333333333 0.65996450339841 87.620 > 109 116 Sr 0.51083013688584 0.08333333333333 0.65996450339841 87.620 > 109 117 Sr 0.01083013688584 0.41666666666667 0.65996450339841 87.620 > 109 118 Sr 0.51083013688584 0.41666666666667 0.65996450339841 87.620 > 109 119 Sr 0.01083013688584 0.75000000000000 0.65996450339841 87.620 > 109 120 Sr 0.51083013688584 0.75000000000000 0.65996450339841 87.620 > 109 121 Sr 0.48916986311416 0.25000000000000 0.34003549660159 87.620 > 121 122 Sr 0.98916986311416 0.25000000000000 0.34003549660159 87.620 > 121 123 Sr 0.48916986311416 0.58333333333333 0.34003549660159 87.620 > 121 124 Sr 0.98916986311416 0.58333333333333 0.34003549660159 87.620 > 121 125 Sr 0.48916986311416 0.91666666666667 0.34003549660159 87.620 > 121 126 Sr 0.98916986311416 0.91666666666667 0.34003549660159 87.620 > 121 127 Sr 0.48916986311416 0.25000000000000 0.84003549660159 87.620 > 121 128 Sr 0.98916986311416 0.25000000000000 0.84003549660159 87.620 > 121 129 Sr 0.48916986311416 0.58333333333333 0.84003549660159 87.620 > 121 130 Sr 0.98916986311416 0.58333333333333 0.84003549660159 87.620 > 121 131 Sr 0.48916986311416 0.91666666666667 0.84003549660159 87.620 > 121 132 Sr 0.98916986311416 0.91666666666667 0.84003549660159 87.620 > 121 133 Sr 0.23916986311416 0.25000000000000 0.40996450339841 87.620 > 133 134 Sr 0.73916986311416 0.25000000000000 0.40996450339841 87.620 > 133 135 Sr 0.23916986311416 0.58333333333333 0.40996450339841 87.620 > 133 136 Sr 0.73916986311416 0.58333333333333 0.40996450339841 87.620 > 133 137 Sr 0.23916986311416 0.91666666666667 0.40996450339841 87.620 > 133 138 Sr 0.73916986311416 0.91666666666667 0.40996450339841 87.620 > 133 139 Sr 0.23916986311416 0.25000000000000 0.90996450339841 87.620 > 133 140 Sr 0.73916986311416 0.25000000000000 0.90996450339841 87.620 > 133 141 Sr 0.23916986311416 0.58333333333333 0.90996450339841 87.620 > 133 142 Sr 0.73916986311416 0.58333333333333 0.90996450339841 87.620 > 133 143 Sr 0.23916986311416 0.91666666666667 0.90996450339841 87.620 > 133 144 Sr 0.73916986311416 0.91666666666667 0.90996450339841 87.620 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.9836574 0.0000000 0.0000000 0.0000000 49.4713111 0.0000000 0.0000000 0.0000000 17.0024150 -------------------------- Born effective charges -------------------------- 1 Ca 1.5309532 0.0000000 0.1117157 0.0000000 2.2113930 0.0000000 0.0310670 0.0000000 1.7007676 2 Ca 1.5309532 0.0000000 0.1117157 0.0000000 2.2113930 0.0000000 0.0310670 0.0000000 1.7007676 3 Ca 1.5309532 0.0000000 -0.1117157 0.0000000 2.2113930 0.0000000 -0.0310670 0.0000000 1.7007676 4 Ca 1.5309532 0.0000000 -0.1117157 0.0000000 2.2113930 0.0000000 -0.0310670 0.0000000 1.7007676 5 Ge -3.7909760 0.0000000 0.1208229 0.0000000 -6.5528349 0.0000000 -0.1418736 0.0000000 -3.9059713 6 Ge -3.7909760 0.0000000 -0.1208229 0.0000000 -6.5528349 0.0000000 0.1418736 0.0000000 -3.9059713 7 Ge -3.7909760 0.0000000 0.1208229 0.0000000 -6.5528349 0.0000000 -0.1418736 0.0000000 -3.9059713 8 Ge -3.7909760 0.0000000 -0.1208229 0.0000000 -6.5528349 0.0000000 0.1418736 0.0000000 -3.9059713 9 Sr 2.2600227 0.0000000 0.1746641 0.0000000 4.3414419 0.0000000 0.0479270 0.0000000 2.2052037 10 Sr 2.2600227 0.0000000 -0.1746641 0.0000000 4.3414419 0.0000000 -0.0479270 0.0000000 2.2052037 11 Sr 2.2600227 0.0000000 -0.1746641 0.0000000 4.3414419 0.0000000 -0.0479270 0.0000000 2.2052037 12 Sr 2.2600227 0.0000000 0.1746641 0.0000000 4.3414419 0.0000000 0.0479270 0.0000000 2.2052037 ---------------------------------------------------------------------------- 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: 0.00000013 (xxx) 0.00000013 (xxx) 0.00000013 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 00:04:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:04:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.004018500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.918185930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.013337699999999 Atomic positions (fractional): 1 Ca 0.85140790791259 0.75000000000000 0.07476327020098 40.078 2 Ca 0.14859209208741 0.25000000000000 0.92523672979902 40.078 3 Ca 0.35140790791259 0.75000000000000 0.42523672979902 40.078 4 Ca 0.64859209208741 0.25000000000000 0.57476327020098 40.078 5 Ge 0.23146130963261 0.75000000000000 0.10458803814044 72.640 6 Ge 0.26853869036739 0.25000000000000 0.60458803814044 72.640 7 Ge 0.76853869036739 0.25000000000000 0.89541196185956 72.640 8 Ge 0.73146130963261 0.75000000000000 0.39541196185956 72.640 9 Sr 0.52166027377169 0.25000000000000 0.18007099320318 87.620 10 Sr 0.02166027377169 0.25000000000000 0.31992900679682 87.620 11 Sr 0.97833972622831 0.75000000000000 0.68007099320318 87.620 12 Sr 0.47833972622831 0.75000000000000 0.81992900679682 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.008037000000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.754557790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.026675399999998 Atomic positions (fractional): 1 Ca 0.42570395395630 0.25000000000000 0.03738163510049 40.078 > 1 2 Ca 0.92570395395630 0.25000000000000 0.03738163510049 40.078 > 1 3 Ca 0.42570395395630 0.58333333333333 0.03738163510049 40.078 > 1 4 Ca 0.92570395395630 0.58333333333333 0.03738163510049 40.078 > 1 5 Ca 0.42570395395630 0.91666666666667 0.03738163510049 40.078 > 1 6 Ca 0.92570395395630 0.91666666666667 0.03738163510049 40.078 > 1 7 Ca 0.42570395395630 0.25000000000000 0.53738163510049 40.078 > 1 8 Ca 0.92570395395630 0.25000000000000 0.53738163510049 40.078 > 1 9 Ca 0.42570395395630 0.58333333333333 0.53738163510049 40.078 > 1 10 Ca 0.92570395395630 0.58333333333333 0.53738163510049 40.078 > 1 11 Ca 0.42570395395630 0.91666666666667 0.53738163510049 40.078 > 1 12 Ca 0.92570395395630 0.91666666666667 0.53738163510049 40.078 > 1 13 Ca 0.07429604604370 0.08333333333333 0.46261836489951 40.078 > 13 14 Ca 0.57429604604370 0.08333333333333 0.46261836489951 40.078 > 13 15 Ca 0.07429604604370 0.41666666666667 0.46261836489951 40.078 > 13 16 Ca 0.57429604604370 0.41666666666667 0.46261836489951 40.078 > 13 17 Ca 0.07429604604370 0.75000000000000 0.46261836489951 40.078 > 13 18 Ca 0.57429604604370 0.75000000000000 0.46261836489951 40.078 > 13 19 Ca 0.07429604604370 0.08333333333333 0.96261836489951 40.078 > 13 20 Ca 0.57429604604370 0.08333333333333 0.96261836489951 40.078 > 13 21 Ca 0.07429604604370 0.41666666666667 0.96261836489951 40.078 > 13 22 Ca 0.57429604604370 0.41666666666667 0.96261836489951 40.078 > 13 23 Ca 0.07429604604370 0.75000000000000 0.96261836489951 40.078 > 13 24 Ca 0.57429604604370 0.75000000000000 0.96261836489951 40.078 > 13 25 Ca 0.17570395395630 0.25000000000000 0.21261836489951 40.078 > 25 26 Ca 0.67570395395630 0.25000000000000 0.21261836489951 40.078 > 25 27 Ca 0.17570395395630 0.58333333333333 0.21261836489951 40.078 > 25 28 Ca 0.67570395395630 0.58333333333333 0.21261836489951 40.078 > 25 29 Ca 0.17570395395630 0.91666666666667 0.21261836489951 40.078 > 25 30 Ca 0.67570395395630 0.91666666666667 0.21261836489951 40.078 > 25 31 Ca 0.17570395395630 0.25000000000000 0.71261836489951 40.078 > 25 32 Ca 0.67570395395630 0.25000000000000 0.71261836489951 40.078 > 25 33 Ca 0.17570395395630 0.58333333333333 0.71261836489951 40.078 > 25 34 Ca 0.67570395395630 0.58333333333333 0.71261836489951 40.078 > 25 35 Ca 0.17570395395630 0.91666666666667 0.71261836489951 40.078 > 25 36 Ca 0.67570395395630 0.91666666666667 0.71261836489951 40.078 > 25 37 Ca 0.32429604604370 0.08333333333333 0.28738163510049 40.078 > 37 38 Ca 0.82429604604370 0.08333333333333 0.28738163510049 40.078 > 37 39 Ca 0.32429604604370 0.41666666666667 0.28738163510049 40.078 > 37 40 Ca 0.82429604604370 0.41666666666667 0.28738163510049 40.078 > 37 41 Ca 0.32429604604370 0.75000000000000 0.28738163510049 40.078 > 37 42 Ca 0.82429604604370 0.75000000000000 0.28738163510049 40.078 > 37 43 Ca 0.32429604604370 0.08333333333333 0.78738163510049 40.078 > 37 44 Ca 0.82429604604370 0.08333333333333 0.78738163510049 40.078 > 37 45 Ca 0.32429604604370 0.41666666666667 0.78738163510049 40.078 > 37 46 Ca 0.82429604604370 0.41666666666667 0.78738163510049 40.078 > 37 47 Ca 0.32429604604370 0.75000000000000 0.78738163510049 40.078 > 37 48 Ca 0.82429604604370 0.75000000000000 0.78738163510049 40.078 > 37 49 Ge 0.11573065481631 0.25000000000000 0.05229401907022 72.640 > 49 50 Ge 0.61573065481631 0.25000000000000 0.05229401907022 72.640 > 49 51 Ge 0.11573065481631 0.58333333333333 0.05229401907022 72.640 > 49 52 Ge 0.61573065481631 0.58333333333333 0.05229401907022 72.640 > 49 53 Ge 0.11573065481631 0.91666666666667 0.05229401907022 72.640 > 49 54 Ge 0.61573065481631 0.91666666666667 0.05229401907022 72.640 > 49 55 Ge 0.11573065481631 0.25000000000000 0.55229401907022 72.640 > 49 56 Ge 0.61573065481631 0.25000000000000 0.55229401907022 72.640 > 49 57 Ge 0.11573065481631 0.58333333333333 0.55229401907022 72.640 > 49 58 Ge 0.61573065481631 0.58333333333333 0.55229401907022 72.640 > 49 59 Ge 0.11573065481631 0.91666666666667 0.55229401907022 72.640 > 49 60 Ge 0.61573065481631 0.91666666666667 0.55229401907022 72.640 > 49 61 Ge 0.13426934518369 0.08333333333333 0.30229401907022 72.640 > 61 62 Ge 0.63426934518369 0.08333333333333 0.30229401907022 72.640 > 61 63 Ge 0.13426934518369 0.41666666666667 0.30229401907022 72.640 > 61 64 Ge 0.63426934518369 0.41666666666667 0.30229401907022 72.640 > 61 65 Ge 0.13426934518369 0.75000000000000 0.30229401907022 72.640 > 61 66 Ge 0.63426934518369 0.75000000000000 0.30229401907022 72.640 > 61 67 Ge 0.13426934518369 0.08333333333333 0.80229401907022 72.640 > 61 68 Ge 0.63426934518369 0.08333333333333 0.80229401907022 72.640 > 61 69 Ge 0.13426934518369 0.41666666666667 0.80229401907022 72.640 > 61 70 Ge 0.63426934518369 0.41666666666667 0.80229401907022 72.640 > 61 71 Ge 0.13426934518369 0.75000000000000 0.80229401907022 72.640 > 61 72 Ge 0.63426934518369 0.75000000000000 0.80229401907022 72.640 > 61 73 Ge 0.38426934518369 0.08333333333333 0.44770598092978 72.640 > 73 74 Ge 0.88426934518369 0.08333333333333 0.44770598092978 72.640 > 73 75 Ge 0.38426934518369 0.41666666666667 0.44770598092978 72.640 > 73 76 Ge 0.88426934518369 0.41666666666667 0.44770598092978 72.640 > 73 77 Ge 0.38426934518369 0.75000000000000 0.44770598092978 72.640 > 73 78 Ge 0.88426934518369 0.75000000000000 0.44770598092978 72.640 > 73 79 Ge 0.38426934518369 0.08333333333333 0.94770598092978 72.640 > 73 80 Ge 0.88426934518369 0.08333333333333 0.94770598092978 72.640 > 73 81 Ge 0.38426934518369 0.41666666666667 0.94770598092978 72.640 > 73 82 Ge 0.88426934518369 0.41666666666667 0.94770598092978 72.640 > 73 83 Ge 0.38426934518369 0.75000000000000 0.94770598092978 72.640 > 73 84 Ge 0.88426934518369 0.75000000000000 0.94770598092978 72.640 > 73 85 Ge 0.36573065481631 0.25000000000000 0.19770598092978 72.640 > 85 86 Ge 0.86573065481631 0.25000000000000 0.19770598092978 72.640 > 85 87 Ge 0.36573065481631 0.58333333333333 0.19770598092978 72.640 > 85 88 Ge 0.86573065481631 0.58333333333333 0.19770598092978 72.640 > 85 89 Ge 0.36573065481631 0.91666666666667 0.19770598092978 72.640 > 85 90 Ge 0.86573065481631 0.91666666666667 0.19770598092978 72.640 > 85 91 Ge 0.36573065481631 0.25000000000000 0.69770598092978 72.640 > 85 92 Ge 0.86573065481631 0.25000000000000 0.69770598092978 72.640 > 85 93 Ge 0.36573065481631 0.58333333333333 0.69770598092978 72.640 > 85 94 Ge 0.86573065481631 0.58333333333333 0.69770598092978 72.640 > 85 95 Ge 0.36573065481631 0.91666666666667 0.69770598092978 72.640 > 85 96 Ge 0.86573065481631 0.91666666666667 0.69770598092978 72.640 > 85 97 Sr 0.26083013688584 0.08333333333333 0.09003549660159 87.620 > 97 98 Sr 0.76083013688584 0.08333333333333 0.09003549660159 87.620 > 97 99 Sr 0.26083013688584 0.41666666666667 0.09003549660159 87.620 > 97 100 Sr 0.76083013688584 0.41666666666667 0.09003549660159 87.620 > 97 101 Sr 0.26083013688584 0.75000000000000 0.09003549660159 87.620 > 97 102 Sr 0.76083013688584 0.75000000000000 0.09003549660159 87.620 > 97 103 Sr 0.26083013688584 0.08333333333333 0.59003549660159 87.620 > 97 104 Sr 0.76083013688584 0.08333333333333 0.59003549660159 87.620 > 97 105 Sr 0.26083013688584 0.41666666666667 0.59003549660159 87.620 > 97 106 Sr 0.76083013688584 0.41666666666667 0.59003549660159 87.620 > 97 107 Sr 0.26083013688584 0.75000000000000 0.59003549660159 87.620 > 97 108 Sr 0.76083013688584 0.75000000000000 0.59003549660159 87.620 > 97 109 Sr 0.01083013688584 0.08333333333333 0.15996450339841 87.620 > 109 110 Sr 0.51083013688584 0.08333333333333 0.15996450339841 87.620 > 109 111 Sr 0.01083013688584 0.41666666666667 0.15996450339841 87.620 > 109 112 Sr 0.51083013688584 0.41666666666667 0.15996450339841 87.620 > 109 113 Sr 0.01083013688584 0.75000000000000 0.15996450339841 87.620 > 109 114 Sr 0.51083013688584 0.75000000000000 0.15996450339841 87.620 > 109 115 Sr 0.01083013688584 0.08333333333333 0.65996450339841 87.620 > 109 116 Sr 0.51083013688584 0.08333333333333 0.65996450339841 87.620 > 109 117 Sr 0.01083013688584 0.41666666666667 0.65996450339841 87.620 > 109 118 Sr 0.51083013688584 0.41666666666667 0.65996450339841 87.620 > 109 119 Sr 0.01083013688584 0.75000000000000 0.65996450339841 87.620 > 109 120 Sr 0.51083013688584 0.75000000000000 0.65996450339841 87.620 > 109 121 Sr 0.48916986311416 0.25000000000000 0.34003549660159 87.620 > 121 122 Sr 0.98916986311416 0.25000000000000 0.34003549660159 87.620 > 121 123 Sr 0.48916986311416 0.58333333333333 0.34003549660159 87.620 > 121 124 Sr 0.98916986311416 0.58333333333333 0.34003549660159 87.620 > 121 125 Sr 0.48916986311416 0.91666666666667 0.34003549660159 87.620 > 121 126 Sr 0.98916986311416 0.91666666666667 0.34003549660159 87.620 > 121 127 Sr 0.48916986311416 0.25000000000000 0.84003549660159 87.620 > 121 128 Sr 0.98916986311416 0.25000000000000 0.84003549660159 87.620 > 121 129 Sr 0.48916986311416 0.58333333333333 0.84003549660159 87.620 > 121 130 Sr 0.98916986311416 0.58333333333333 0.84003549660159 87.620 > 121 131 Sr 0.48916986311416 0.91666666666667 0.84003549660159 87.620 > 121 132 Sr 0.98916986311416 0.91666666666667 0.84003549660159 87.620 > 121 133 Sr 0.23916986311416 0.25000000000000 0.40996450339841 87.620 > 133 134 Sr 0.73916986311416 0.25000000000000 0.40996450339841 87.620 > 133 135 Sr 0.23916986311416 0.58333333333333 0.40996450339841 87.620 > 133 136 Sr 0.73916986311416 0.58333333333333 0.40996450339841 87.620 > 133 137 Sr 0.23916986311416 0.91666666666667 0.40996450339841 87.620 > 133 138 Sr 0.73916986311416 0.91666666666667 0.40996450339841 87.620 > 133 139 Sr 0.23916986311416 0.25000000000000 0.90996450339841 87.620 > 133 140 Sr 0.73916986311416 0.25000000000000 0.90996450339841 87.620 > 133 141 Sr 0.23916986311416 0.58333333333333 0.90996450339841 87.620 > 133 142 Sr 0.73916986311416 0.58333333333333 0.90996450339841 87.620 > 133 143 Sr 0.23916986311416 0.91666666666667 0.90996450339841 87.620 > 133 144 Sr 0.73916986311416 0.91666666666667 0.90996450339841 87.620 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 18.9836574 0.0000000 0.0000000 0.0000000 49.4713111 0.0000000 0.0000000 0.0000000 17.0024150 -------------------------- Born effective charges -------------------------- 1 Ca 1.5309532 0.0000000 0.1117157 0.0000000 2.2113930 0.0000000 0.0310670 0.0000000 1.7007676 2 Ca 1.5309532 0.0000000 0.1117157 0.0000000 2.2113930 0.0000000 0.0310670 0.0000000 1.7007676 3 Ca 1.5309532 0.0000000 -0.1117157 0.0000000 2.2113930 0.0000000 -0.0310670 0.0000000 1.7007676 4 Ca 1.5309532 0.0000000 -0.1117157 0.0000000 2.2113930 0.0000000 -0.0310670 0.0000000 1.7007676 5 Ge -3.7909760 0.0000000 0.1208229 0.0000000 -6.5528349 0.0000000 -0.1418736 0.0000000 -3.9059713 6 Ge -3.7909760 0.0000000 -0.1208229 0.0000000 -6.5528349 0.0000000 0.1418736 0.0000000 -3.9059713 7 Ge -3.7909760 0.0000000 0.1208229 0.0000000 -6.5528349 0.0000000 -0.1418736 0.0000000 -3.9059713 8 Ge -3.7909760 0.0000000 -0.1208229 0.0000000 -6.5528349 0.0000000 0.1418736 0.0000000 -3.9059713 9 Sr 2.2600227 0.0000000 0.1746641 0.0000000 4.3414419 0.0000000 0.0479270 0.0000000 2.2052037 10 Sr 2.2600227 0.0000000 -0.1746641 0.0000000 4.3414419 0.0000000 -0.0479270 0.0000000 2.2052037 11 Sr 2.2600227 0.0000000 -0.1746641 0.0000000 4.3414419 0.0000000 -0.0479270 0.0000000 2.2052037 12 Sr 2.2600227 0.0000000 0.1746641 0.0000000 4.3414419 0.0000000 0.0479270 0.0000000 2.2052037 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000013 (xxx) 0.00000013 (xxx) 0.00000013 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 10 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 299, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 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 2.017 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.508 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 22.332 0.000 0.000) 22.332 0.589 ( 27.733 0.000 0.000) 27.733 0.804 ( 37.396 0.000 0.000) 37.396 1.943 ( -11.113 0.000 0.000) 11.113 2.149 ( -0.397 0.000 0.000) 0.397 2.236 ( -6.718 0.000 0.000) 6.718 2.238 ( 1.253 0.000 0.000) 1.253 2.252 ( 2.156 0.000 0.000) 2.156 2.441 ( -9.518 0.000 0.000) 9.518 2.601 ( -2.485 0.000 0.000) 2.485 2.630 ( 1.842 0.000 0.000) 1.842 2.635 ( 0.912 0.000 0.000) 0.912 2.669 ( -1.579 0.000 0.000) 1.579 3.003 ( 5.610 0.000 0.000) 5.610 3.018 ( 3.751 0.000 0.000) 3.751 3.108 ( -10.567 0.000 0.000) 10.567 3.160 ( -0.695 0.000 0.000) 0.695 3.205 ( -12.654 0.000 0.000) 12.654 3.271 ( -1.852 0.000 0.000) 1.852 3.666 ( -8.390 0.000 0.000) 8.390 3.720 ( 7.683 0.000 0.000) 7.683 3.777 ( 5.129 0.000 0.000) 5.129 4.175 ( 1.253 0.000 0.000) 1.253 4.198 ( -3.693 0.000 0.000) 3.693 4.898 ( 0.949 0.000 0.000) 0.949 5.187 ( 2.047 0.000 0.000) 2.047 5.210 ( 5.984 0.000 0.000) 5.984 5.238 ( -2.643 0.000 0.000) 2.643 5.514 ( 0.574 0.000 0.000) 0.574 5.539 ( 0.927 0.000 0.000) 0.927 5.670 ( 0.304 0.000 0.000) 0.304 5.732 ( -0.154 0.000 0.000) 0.154 5.821 ( 0.835 0.000 0.000) 0.835 5.838 ( 3.123 0.000 0.000) 3.123 5.922 ( 0.521 0.000 0.000) 0.521 6.065 ( -2.094 0.000 0.000) 2.094 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 19.050 0.000 0.000) 19.050 1.144 ( 25.306 0.000 0.000) 25.306 1.452 ( 13.530 0.000 0.000) 13.530 1.747 ( 2.291 0.000 0.000) 2.291 2.017 ( -14.107 0.000 0.000) 14.107 2.102 ( -5.115 0.000 0.000) 5.115 2.269 ( 1.508 0.000 0.000) 1.508 2.304 ( -1.767 0.000 0.000) 1.767 2.309 ( 4.869 0.000 0.000) 4.869 2.548 ( -1.941 0.000 0.000) 1.941 2.609 ( -4.170 0.000 0.000) 4.170 2.658 ( 1.272 0.000 0.000) 1.272 2.669 ( 1.468 0.000 0.000) 1.468 2.895 ( -9.081 0.000 0.000) 9.081 2.974 ( -8.191 0.000 0.000) 8.191 3.085 ( 2.391 0.000 0.000) 2.391 3.123 ( -14.148 0.000 0.000) 14.148 3.138 ( 6.733 0.000 0.000) 6.733 3.141 ( -0.983 0.000 0.000) 0.983 3.433 ( -10.188 0.000 0.000) 10.188 3.845 ( 4.255 0.000 0.000) 4.255 3.873 ( 3.184 0.000 0.000) 3.184 4.158 ( 0.150 0.000 0.000) 0.150 4.193 ( 0.223 0.000 0.000) 0.223 4.961 ( 4.457 0.000 0.000) 4.457 5.163 ( -4.351 0.000 0.000) 4.351 5.246 ( 3.215 0.000 0.000) 3.215 5.302 ( 2.331 0.000 0.000) 2.331 5.531 ( 0.963 0.000 0.000) 0.963 5.555 ( 0.344 0.000 0.000) 0.344 5.680 ( 0.636 0.000 0.000) 0.636 5.718 ( -1.087 0.000 0.000) 1.087 5.855 ( 2.541 0.000 0.000) 2.541 5.908 ( 2.997 0.000 0.000) 2.997 5.941 ( 1.050 0.000 0.000) 1.050 6.004 ( -3.607 0.000 0.000) 3.607 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -15.580 0.000 0.000) 15.580 1.275 ( 15.580 0.000 0.000) 15.580 1.634 ( -21.463 0.000 0.000) 21.463 1.634 ( 21.463 0.000 0.000) 21.463 2.005 ( -7.045 0.000 0.000) 7.045 2.005 ( 7.045 0.000 0.000) 7.045 2.292 ( -0.595 0.000 0.000) 0.595 2.292 ( 0.595 0.000 0.000) 0.595 2.513 ( -6.550 0.000 0.000) 6.550 2.513 ( 6.550 0.000 0.000) 6.550 2.611 ( -16.236 0.000 0.000) 16.236 2.611 ( 16.236 0.000 0.000) 16.236 2.680 ( -0.486 0.000 0.000) 0.486 2.680 ( 0.486 0.000 0.000) 0.486 2.898 ( -1.800 0.000 0.000) 1.800 2.898 ( 1.800 0.000 0.000) 1.800 3.120 ( -1.152 0.000 0.000) 1.152 3.120 ( 1.152 0.000 0.000) 1.152 3.275 ( -6.461 0.000 0.000) 6.461 3.275 ( 6.461 0.000 0.000) 6.461 3.898 ( -0.781 0.000 0.000) 0.781 3.898 ( 0.781 0.000 0.000) 0.781 4.180 ( -1.285 0.000 0.000) 1.285 4.180 ( 1.285 0.000 0.000) 1.285 5.063 ( -5.063 0.000 0.000) 5.063 5.063 ( 5.063 0.000 0.000) 5.063 5.304 ( -1.817 0.000 0.000) 1.817 5.304 ( 1.817 0.000 0.000) 1.817 5.550 ( -0.730 0.000 0.000) 0.730 5.550 ( 0.730 0.000 0.000) 0.730 5.696 ( -0.903 0.000 0.000) 0.903 5.696 ( 0.903 0.000 0.000) 0.903 5.924 ( -3.877 0.000 0.000) 3.877 5.924 ( 3.877 0.000 0.000) 3.877 5.948 ( -0.724 0.000 0.000) 0.724 5.948 ( 0.724 0.000 0.000) 0.724 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.000 25.737 0.000) 25.737 0.577 ( 0.000 28.012 0.000) 28.012 0.818 ( 0.000 38.680 0.000) 38.680 2.008 ( 0.000 -0.139 0.000) 0.139 2.075 ( 0.000 -6.052 0.000) 6.052 2.225 ( 0.000 1.761 0.000) 1.761 2.242 ( 0.000 -6.303 0.000) 6.303 2.275 ( 0.000 3.288 0.000) 3.288 2.421 ( 0.000 -8.394 0.000) 8.394 2.612 ( 0.000 -1.716 0.000) 1.716 2.670 ( 0.000 4.109 0.000) 4.109 2.884 ( 0.000 12.063 0.000) 12.063 2.929 ( 0.000 -0.055 0.000) 0.055 3.062 ( 0.000 8.237 0.000) 8.237 3.101 ( 0.000 -0.732 0.000) 0.732 3.227 ( 0.000 -4.219 0.000) 4.219 3.244 ( 0.000 6.603 0.000) 6.603 3.251 ( 0.000 0.133 0.000) 0.133 3.343 ( 0.000 -4.430 0.000) 4.430 3.621 ( 0.000 4.852 0.000) 4.852 3.660 ( 0.000 -2.000 0.000) 2.000 3.731 ( 0.000 -3.425 0.000) 3.425 4.039 ( 0.000 -1.701 0.000) 1.701 4.204 ( 0.000 -3.890 0.000) 3.890 4.855 ( 0.000 1.045 0.000) 1.045 4.926 ( 0.000 1.555 0.000) 1.555 5.017 ( 0.000 -7.840 0.000) 7.840 5.215 ( 0.000 -4.868 0.000) 4.868 5.565 ( 0.000 2.774 0.000) 2.774 5.634 ( 0.000 -1.323 0.000) 1.323 5.667 ( 0.000 -4.690 0.000) 4.690 5.715 ( 0.000 -1.004 0.000) 1.004 5.890 ( 0.000 -2.378 0.000) 2.378 5.906 ( 0.000 6.849 0.000) 6.849 5.911 ( 0.000 6.160 0.000) 6.160 6.097 ( 0.000 0.404 0.000) 0.404 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 14.697 14.422 0.000) 20.591 0.694 ( 14.176 17.904 0.000) 22.837 1.221 ( 27.492 28.565 0.000) 39.645 1.896 ( -9.255 0.788 0.000) 9.288 2.082 ( -0.037 -6.127 0.000) 6.127 2.141 ( -8.198 -6.871 0.000) 10.696 2.231 ( 0.750 1.060 0.000) 1.298 2.271 ( -1.088 2.253 0.000) 2.502 2.401 ( -2.110 -4.531 0.000) 4.998 2.547 ( -3.857 -1.381 0.000) 4.096 2.633 ( -3.354 2.832 0.000) 4.389 2.841 ( -2.817 11.039 0.000) 11.392 2.858 ( -3.177 1.868 0.000) 3.685 3.066 ( -5.299 1.907 0.000) 5.632 3.087 ( -2.563 -0.144 0.000) 2.567 3.143 ( -2.654 4.896 0.000) 5.569 3.220 ( -0.579 8.238 0.000) 8.259 3.250 ( 0.777 -1.626 0.000) 1.802 3.405 ( -6.677 12.286 0.000) 13.984 3.570 ( 7.146 -8.200 0.000) 10.877 3.644 ( -7.832 -1.890 0.000) 8.057 3.735 ( 3.980 -3.782 0.000) 5.490 4.106 ( 3.391 -3.815 0.000) 5.104 4.152 ( -3.447 -3.778 0.000) 5.114 4.911 ( 0.950 1.172 0.000) 1.509 4.935 ( 5.843 -4.833 0.000) 7.583 5.101 ( 4.837 -8.266 0.000) 9.577 5.192 ( -1.886 -4.207 0.000) 4.610 5.564 ( -0.299 1.450 0.000) 1.480 5.612 ( -1.832 -1.139 0.000) 2.157 5.710 ( -0.221 -1.255 0.000) 1.274 5.717 ( 3.988 -5.524 0.000) 6.813 5.875 ( -2.387 9.480 0.000) 9.776 5.904 ( 0.730 0.160 0.000) 0.747 5.930 ( 2.498 6.193 0.000) 6.678 6.096 ( -0.271 1.212 0.000) 1.242 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 14.616 8.914 0.000) 17.120 1.057 ( 19.302 -2.016 0.000) 19.407 1.675 ( -7.775 7.972 0.000) 11.136 1.795 ( 21.126 14.134 0.000) 25.418 1.918 ( -12.024 -5.708 0.000) 13.310 2.069 ( -2.221 -4.857 0.000) 5.341 2.223 ( 2.126 -1.522 0.000) 2.615 2.308 ( 4.612 1.017 0.000) 4.723 2.353 ( -1.615 1.890 0.000) 2.486 2.506 ( -0.653 -1.751 0.000) 1.869 2.547 ( -4.512 -0.818 0.000) 4.586 2.792 ( -1.853 7.656 0.000) 7.878 2.814 ( -1.733 5.243 0.000) 5.522 2.892 ( -7.397 0.411 0.000) 7.408 2.945 ( -7.822 -2.645 0.000) 8.258 3.080 ( -10.537 1.425 0.000) 10.633 3.239 ( -0.502 8.018 0.000) 8.033 3.252 ( 2.412 9.767 0.000) 10.061 3.304 ( -1.652 12.977 0.000) 13.082 3.445 ( -7.704 1.379 0.000) 7.827 3.721 ( 5.325 -10.152 0.000) 11.463 3.788 ( 1.144 -7.404 0.000) 7.492 4.122 ( 0.551 -3.158 0.000) 3.206 4.147 ( 0.759 -3.729 0.000) 3.806 4.966 ( 3.668 0.682 0.000) 3.731 5.040 ( 3.401 -7.700 0.000) 8.418 5.152 ( -1.508 -3.865 0.000) 4.149 5.168 ( 1.360 -9.921 0.000) 10.014 5.551 ( -0.674 -1.193 0.000) 1.370 5.572 ( -1.691 -1.383 0.000) 2.185 5.723 ( 1.611 -0.156 0.000) 1.619 5.789 ( 1.416 -5.950 0.000) 6.116 5.843 ( 0.238 10.399 0.000) 10.401 5.906 ( -0.540 2.890 0.000) 2.940 5.998 ( 3.416 5.660 0.000) 6.611 6.084 ( -0.872 3.709 0.000) 3.810 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -5.541 -1.426 0.000) 5.721 1.249 ( 5.541 -1.426 0.000) 5.721 1.651 ( -10.719 2.501 0.000) 11.007 1.651 ( 10.719 2.501 0.000) 11.007 2.017 ( -2.985 -0.147 0.000) 2.989 2.017 ( 2.985 -0.147 0.000) 2.989 2.327 ( -2.478 4.502 0.000) 5.139 2.327 ( 2.478 4.502 0.000) 5.139 2.467 ( -3.158 -3.115 0.000) 4.436 2.467 ( 3.158 -3.115 0.000) 4.436 2.627 ( -19.550 2.702 0.000) 19.736 2.627 ( 19.550 2.702 0.000) 19.736 2.779 ( -0.615 6.069 0.000) 6.100 2.779 ( 0.615 6.069 0.000) 6.100 2.875 ( -1.537 -1.179 0.000) 1.937 2.875 ( 1.537 -1.179 0.000) 1.937 3.252 ( -1.097 11.003 0.000) 11.058 3.252 ( 1.097 11.003 0.000) 11.058 3.344 ( -3.560 5.641 0.000) 6.671 3.344 ( 3.560 5.641 0.000) 6.671 3.788 ( -1.348 -9.517 0.000) 9.612 3.788 ( 1.348 -9.517 0.000) 9.612 4.144 ( -0.918 -3.243 0.000) 3.371 4.144 ( 0.918 -3.243 0.000) 3.371 5.040 ( -2.826 -1.916 0.000) 3.414 5.040 ( 2.826 -1.916 0.000) 3.414 5.161 ( -1.598 -9.088 0.000) 9.227 5.161 ( 1.598 -9.088 0.000) 9.227 5.548 ( -0.526 -2.078 0.000) 2.143 5.548 ( 0.526 -2.078 0.000) 2.143 5.766 ( -2.173 0.576 0.000) 2.248 5.766 ( 2.173 0.576 0.000) 2.248 5.880 ( -1.901 3.467 0.000) 3.954 5.880 ( 1.901 3.467 0.000) 3.954 6.056 ( -1.996 5.457 0.000) 5.810 6.056 ( 1.996 5.457 0.000) 5.810 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 25.466 0.000) 25.466 1.125 ( 0.000 25.469 0.000) 25.469 1.533 ( 0.000 30.484 0.000) 30.484 1.933 ( 0.000 -7.067 0.000) 7.067 2.025 ( 0.000 1.913 0.000) 1.913 2.108 ( 0.000 -6.218 0.000) 6.218 2.260 ( 0.000 -7.146 0.000) 7.146 2.286 ( 0.000 4.059 0.000) 4.059 2.312 ( 0.000 0.552 0.000) 0.552 2.568 ( 0.000 -2.152 0.000) 2.152 2.754 ( 0.000 3.834 0.000) 3.834 2.965 ( 0.000 4.190 0.000) 4.190 2.991 ( 0.000 -4.341 0.000) 4.341 3.082 ( 0.000 -1.594 0.000) 1.594 3.188 ( 0.000 -1.843 0.000) 1.843 3.221 ( 0.000 5.312 0.000) 5.312 3.255 ( 0.000 -4.033 0.000) 4.033 3.266 ( 0.000 4.390 0.000) 4.390 3.432 ( 0.000 11.215 0.000) 11.215 3.613 ( 0.000 -2.065 0.000) 2.065 3.669 ( 0.000 -0.715 0.000) 0.715 3.693 ( 0.000 1.875 0.000) 1.875 4.005 ( 0.000 -1.404 0.000) 1.404 4.128 ( 0.000 -2.951 0.000) 2.951 4.868 ( 0.000 -0.167 0.000) 0.167 4.875 ( 0.000 -5.115 0.000) 5.115 4.966 ( 0.000 2.132 0.000) 2.132 5.086 ( 0.000 -7.344 0.000) 7.344 5.578 ( 0.000 -3.168 0.000) 3.168 5.591 ( 0.000 -1.164 0.000) 1.164 5.638 ( 0.000 1.491 0.000) 1.491 5.690 ( 0.000 -1.514 0.000) 1.514 5.854 ( 0.000 -0.214 0.000) 0.214 6.027 ( 0.000 4.810 0.000) 4.810 6.031 ( 0.000 4.767 0.000) 4.767 6.089 ( 0.000 -1.263 0.000) 1.263 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -1.251 21.767 0.000) 21.803 1.113 ( 6.077 21.779 0.000) 22.611 1.786 ( 18.368 24.525 0.000) 30.641 1.935 ( -0.260 -7.331 0.000) 7.336 1.961 ( -5.263 5.166 0.000) 7.375 2.013 ( -6.924 -5.086 0.000) 8.592 2.265 ( 0.670 0.962 0.000) 1.172 2.293 ( 2.037 -5.384 0.000) 5.756 2.315 ( -3.445 3.466 0.000) 4.887 2.511 ( -2.857 -1.938 0.000) 3.452 2.701 ( -4.594 3.256 0.000) 5.631 2.904 ( -1.910 4.324 0.000) 4.727 2.962 ( -4.787 -2.936 0.000) 5.616 3.040 ( -6.505 -3.371 0.000) 7.327 3.072 ( -6.765 0.158 0.000) 6.767 3.249 ( 3.171 2.326 0.000) 3.932 3.276 ( -0.792 5.966 0.000) 6.018 3.365 ( 8.591 -4.783 0.000) 9.833 3.447 ( 1.007 9.569 0.000) 9.622 3.597 ( -3.436 -3.746 0.000) 5.083 3.634 ( -4.367 7.007 0.000) 8.257 3.672 ( 0.425 0.537 0.000) 0.685 4.033 ( 1.910 -3.349 0.000) 3.856 4.078 ( -3.243 -2.793 0.000) 4.280 4.889 ( 1.652 -1.722 0.000) 2.387 4.901 ( 2.251 -3.925 0.000) 4.524 4.990 ( 1.701 -0.166 0.000) 1.709 5.074 ( -0.942 -6.872 0.000) 6.936 5.560 ( -2.546 -2.005 0.000) 3.240 5.580 ( -0.900 -2.106 0.000) 2.290 5.639 ( 1.085 -1.106 0.000) 1.550 5.686 ( 0.013 -1.229 0.000) 1.229 5.897 ( 3.288 0.419 0.000) 3.315 6.021 ( -0.474 5.043 0.000) 5.066 6.058 ( 2.285 4.871 0.000) 5.381 6.106 ( 1.454 -0.031 0.000) 1.454 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 6.676 8.677 0.000) 10.948 1.240 ( 4.534 12.201 0.000) 13.016 1.809 ( -5.492 8.247 0.000) 9.909 1.848 ( -6.177 -0.500 0.000) 6.197 1.953 ( 0.486 -5.318 0.000) 5.340 2.117 ( -3.150 7.399 0.000) 8.042 2.286 ( 15.675 8.763 0.000) 17.958 2.331 ( 5.452 3.619 0.000) 6.544 2.332 ( 1.804 -2.537 0.000) 3.113 2.476 ( -1.838 -1.065 0.000) 2.124 2.583 ( -6.343 2.935 0.000) 6.989 2.817 ( -5.926 -4.254 0.000) 7.295 2.871 ( -6.757 -4.034 0.000) 7.869 2.912 ( 1.208 5.867 0.000) 5.990 2.958 ( -6.090 3.205 0.000) 6.882 3.174 ( -9.630 7.307 0.000) 12.089 3.344 ( 5.161 1.211 0.000) 5.301 3.462 ( 0.472 5.047 0.000) 5.069 3.516 ( 5.024 -4.858 0.000) 6.989 3.520 ( -2.486 4.001 0.000) 4.710 3.546 ( -3.846 10.506 0.000) 11.187 3.639 ( -2.915 -3.784 0.000) 4.776 4.050 ( 0.466 -3.370 0.000) 3.402 4.063 ( 0.853 -4.236 0.000) 4.321 4.923 ( 1.431 -5.201 0.000) 5.394 4.945 ( 1.297 -5.913 0.000) 6.054 5.020 ( 1.221 -1.045 0.000) 1.607 5.057 ( -0.670 -4.976 0.000) 5.021 5.510 ( -1.677 -2.341 0.000) 2.879 5.539 ( -2.360 -1.170 0.000) 2.635 5.680 ( 2.048 -4.336 0.000) 4.795 5.696 ( 0.790 -2.271 0.000) 2.404 5.961 ( 2.441 2.527 0.000) 3.513 6.011 ( -0.557 5.767 0.000) 5.794 6.111 ( 2.449 4.457 0.000) 5.085 6.137 ( 1.203 1.757 0.000) 2.130 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -3.394 2.494 0.000) 4.211 1.255 ( 3.394 2.494 0.000) 4.211 1.762 ( -1.364 8.031 0.000) 8.145 1.762 ( 1.364 8.031 0.000) 8.145 1.999 ( -4.330 -0.668 0.000) 4.381 1.999 ( 4.330 -0.668 0.000) 4.381 2.383 ( -3.082 -2.496 0.000) 3.966 2.383 ( 3.082 -2.496 0.000) 3.966 2.451 ( -5.728 3.936 0.000) 6.950 2.451 ( 5.728 3.936 0.000) 6.950 2.718 ( -18.003 4.741 0.000) 18.617 2.718 ( 18.003 4.741 0.000) 18.617 2.773 ( -1.673 -4.029 0.000) 4.363 2.773 ( 1.673 -4.029 0.000) 4.363 2.985 ( -5.782 10.052 0.000) 11.597 2.985 ( 5.782 10.052 0.000) 11.597 3.441 ( -3.563 4.708 0.000) 5.904 3.441 ( 3.563 4.708 0.000) 5.904 3.497 ( -0.026 6.991 0.000) 6.991 3.497 ( 0.026 6.991 0.000) 6.991 3.585 ( -2.281 -5.894 0.000) 6.320 3.585 ( 2.281 -5.894 0.000) 6.320 4.066 ( -0.536 -3.974 0.000) 4.010 4.066 ( 0.536 -3.974 0.000) 4.010 4.947 ( -0.793 -7.563 0.000) 7.604 4.947 ( 0.793 -7.563 0.000) 7.604 5.043 ( -0.831 -2.106 0.000) 2.264 5.043 ( 0.831 -2.106 0.000) 2.264 5.502 ( -0.875 -1.811 0.000) 2.011 5.502 ( 0.875 -1.811 0.000) 2.011 5.705 ( -0.254 -4.086 0.000) 4.094 5.705 ( 0.254 -4.086 0.000) 4.094 5.995 ( -1.032 5.042 0.000) 5.147 5.995 ( 1.032 5.042 0.000) 5.147 6.145 ( -0.624 3.251 0.000) 3.310 6.145 ( 0.624 3.251 0.000) 3.310 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 0.000 22.881 0.000) 22.881 1.588 ( 0.000 19.231 0.000) 19.231 1.813 ( 0.000 -4.310 0.000) 4.310 1.995 ( 0.000 -5.112 0.000) 5.112 2.016 ( 0.000 16.723 0.000) 16.723 2.093 ( 0.000 5.092 0.000) 5.092 2.147 ( 0.000 -3.405 0.000) 3.405 2.329 ( 0.000 1.785 0.000) 1.785 2.334 ( 0.000 -1.093 0.000) 1.093 2.564 ( 0.000 2.060 0.000) 2.060 2.830 ( 0.000 3.964 0.000) 3.964 2.843 ( 0.000 -8.560 0.000) 8.560 3.015 ( 0.000 -12.969 0.000) 12.969 3.035 ( 0.000 -2.719 0.000) 2.719 3.085 ( 0.000 3.344 0.000) 3.344 3.224 ( 0.000 5.598 0.000) 5.598 3.276 ( 0.000 -1.274 0.000) 1.274 3.345 ( 0.000 2.747 0.000) 2.747 3.589 ( 0.000 -0.764 0.000) 0.764 3.654 ( 0.000 9.629 0.000) 9.629 3.710 ( 0.000 0.638 0.000) 0.638 3.745 ( 0.000 6.918 0.000) 6.918 3.983 ( 0.000 -1.036 0.000) 1.036 4.094 ( 0.000 -0.650 0.000) 0.650 4.823 ( 0.000 -0.117 0.000) 0.117 4.837 ( 0.000 -2.825 0.000) 2.825 4.932 ( 0.000 -7.537 0.000) 7.537 5.000 ( 0.000 0.886 0.000) 0.886 5.532 ( 0.000 -3.361 0.000) 3.361 5.555 ( 0.000 0.821 0.000) 0.821 5.652 ( 0.000 -2.348 0.000) 2.348 5.675 ( 0.000 1.639 0.000) 1.639 5.886 ( 0.000 2.861 0.000) 2.861 6.053 ( 0.000 -1.892 0.000) 1.892 6.090 ( 0.000 1.107 0.000) 1.107 6.094 ( 0.000 1.568 0.000) 1.568 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -7.079 18.680 0.000) 19.976 1.526 ( -1.861 17.003 0.000) 17.104 1.823 ( 1.628 -2.247 0.000) 2.775 1.939 ( -3.770 -2.589 0.000) 4.574 2.070 ( -2.818 6.599 0.000) 7.175 2.154 ( 8.035 8.512 0.000) 11.705 2.210 ( 4.824 -1.837 0.000) 5.162 2.272 ( 0.914 2.182 0.000) 2.365 2.409 ( 1.814 2.602 0.000) 3.171 2.497 ( -3.639 2.122 0.000) 4.212 2.736 ( -5.545 -2.574 0.000) 6.114 2.834 ( -5.260 -5.286 0.000) 7.457 2.957 ( -7.370 -3.203 0.000) 8.036 3.010 ( 1.316 -5.463 0.000) 5.620 3.051 ( -0.770 6.076 0.000) 6.124 3.271 ( -1.693 -0.334 0.000) 1.726 3.286 ( 3.916 1.510 0.000) 4.197 3.358 ( 2.086 0.623 0.000) 2.177 3.519 ( -5.016 -2.394 0.000) 5.558 3.641 ( -0.037 6.979 0.000) 6.979 3.759 ( 1.794 5.810 0.000) 6.081 3.763 ( 0.242 6.505 0.000) 6.510 3.972 ( -0.453 -2.629 0.000) 2.667 4.052 ( -3.057 0.019 0.000) 3.057 4.830 ( -0.875 -4.186 0.000) 4.276 4.835 ( 0.668 -1.367 0.000) 1.522 4.936 ( 0.706 -6.277 0.000) 6.316 5.009 ( 0.690 0.464 0.000) 0.831 5.507 ( -1.896 -2.315 0.000) 2.992 5.552 ( -0.353 -0.152 0.000) 0.385 5.642 ( -2.476 0.441 0.000) 2.515 5.651 ( -0.202 -2.266 0.000) 2.275 5.926 ( 3.471 2.322 0.000) 4.176 6.076 ( 1.441 0.371 0.000) 1.487 6.110 ( 1.830 0.781 0.000) 1.989 6.118 ( 2.336 1.152 0.000) 2.605 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -3.222 13.469 0.000) 13.849 1.445 ( -5.198 7.433 0.000) 9.070 1.872 ( -0.467 -2.118 0.000) 2.169 1.915 ( 5.259 5.642 0.000) 7.713 1.981 ( -4.768 6.799 0.000) 8.304 2.152 ( -5.132 0.381 0.000) 5.146 2.303 ( 2.929 0.823 0.000) 3.042 2.351 ( 1.439 2.085 0.000) 2.534 2.465 ( 2.304 1.209 0.000) 2.602 2.533 ( 9.250 5.861 0.000) 10.951 2.624 ( -4.236 -1.659 0.000) 4.549 2.693 ( -6.412 -5.033 0.000) 8.151 2.790 ( -6.494 -2.513 0.000) 6.963 2.994 ( -5.026 1.251 0.000) 5.179 3.085 ( 3.640 8.310 0.000) 9.072 3.242 ( -0.285 -1.360 0.000) 1.389 3.350 ( 2.246 -2.318 0.000) 3.228 3.375 ( -2.145 1.121 0.000) 2.420 3.464 ( 1.653 -3.642 0.000) 4.000 3.616 ( -3.562 4.057 0.000) 5.399 3.734 ( -2.139 6.978 0.000) 7.298 3.753 ( -1.449 8.630 0.000) 8.751 3.982 ( 1.051 -3.625 0.000) 3.775 4.007 ( -1.012 -0.567 0.000) 1.160 4.809 ( -0.695 -5.420 0.000) 5.465 4.834 ( -0.817 -3.386 0.000) 3.483 4.963 ( 1.662 -4.458 0.000) 4.758 5.017 ( -0.204 -1.038 0.000) 1.057 5.476 ( -0.712 -0.660 0.000) 0.971 5.526 ( -2.199 -0.227 0.000) 2.211 5.611 ( -0.013 -2.520 0.000) 2.521 5.642 ( -0.633 -2.887 0.000) 2.955 6.009 ( 3.918 2.306 0.000) 4.547 6.092 ( 0.038 2.660 0.000) 2.660 6.160 ( 2.261 0.514 0.000) 2.319 6.168 ( 1.989 1.187 0.000) 2.316 ======================= Grid point 24 (16/96) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -2.260 7.446 0.000) 7.781 1.358 ( 2.260 7.446 0.000) 7.781 1.894 ( -3.061 1.982 0.000) 3.646 1.894 ( 3.061 1.982 0.000) 3.646 2.041 ( -5.496 6.167 0.000) 8.261 2.041 ( 5.496 6.167 0.000) 8.261 2.335 ( -1.712 -1.290 0.000) 2.144 2.335 ( 1.712 -1.290 0.000) 2.144 2.530 ( -5.109 3.264 0.000) 6.063 2.530 ( 5.109 3.264 0.000) 6.063 2.647 ( -1.112 -6.754 0.000) 6.845 2.647 ( 1.112 -6.754 0.000) 6.845 2.820 ( -9.747 4.439 0.000) 10.710 2.820 ( 9.747 4.439 0.000) 10.710 3.184 ( -5.120 7.442 0.000) 9.033 3.184 ( 5.120 7.442 0.000) 9.033 3.372 ( -0.642 -6.803 0.000) 6.833 3.372 ( 0.642 -6.803 0.000) 6.833 3.520 ( -3.882 3.378 0.000) 5.146 3.520 ( 3.882 3.378 0.000) 5.146 3.722 ( -1.099 7.058 0.000) 7.144 3.722 ( 1.099 7.058 0.000) 7.144 3.997 ( -0.352 -2.410 0.000) 2.436 3.997 ( 0.352 -2.410 0.000) 2.436 4.812 ( -0.932 -4.785 0.000) 4.875 4.812 ( 0.932 -4.785 0.000) 4.875 4.998 ( -1.485 -2.967 0.000) 3.318 4.998 ( 1.485 -2.967 0.000) 3.318 5.484 ( -1.431 0.006 0.000) 1.431 5.484 ( 1.431 0.006 0.000) 1.431 5.625 ( -0.936 -3.615 0.000) 3.734 5.625 ( 0.936 -3.615 0.000) 3.734 6.073 ( -2.043 2.850 0.000) 3.507 6.073 ( 2.043 2.850 0.000) 3.507 6.188 ( -0.235 0.997 0.000) 1.024 6.188 ( 0.235 0.997 0.000) 1.024 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.000 -0.197 0.000) 0.197 1.886 ( 0.000 10.507 0.000) 10.507 1.886 ( 0.000 -3.392 0.000) 3.392 1.960 ( 0.000 15.874 0.000) 15.874 2.141 ( 0.000 2.787 0.000) 2.787 2.191 ( 0.000 -2.534 0.000) 2.534 2.247 ( 0.000 9.709 0.000) 9.709 2.317 ( 0.000 4.566 0.000) 4.566 2.386 ( 0.000 3.078 0.000) 3.078 2.570 ( 0.000 -2.955 0.000) 2.955 2.661 ( 0.000 -8.992 0.000) 8.992 2.723 ( 0.000 -14.028 0.000) 14.028 2.930 ( 0.000 5.763 0.000) 5.763 2.987 ( 0.000 -1.559 0.000) 1.559 3.050 ( 0.000 -3.344 0.000) 3.344 3.195 ( 0.000 -5.788 0.000) 5.788 3.403 ( 0.000 3.265 0.000) 3.265 3.497 ( 0.000 15.766 0.000) 15.766 3.553 ( 0.000 -2.938 0.000) 2.938 3.750 ( 0.000 3.671 0.000) 3.671 3.789 ( 0.000 2.875 0.000) 2.875 3.893 ( 0.000 6.894 0.000) 6.894 3.946 ( 0.000 -3.026 0.000) 3.026 4.076 ( 0.000 -1.745 0.000) 1.745 4.767 ( 0.000 -3.507 0.000) 3.507 4.794 ( 0.000 -5.550 0.000) 5.550 4.856 ( 0.000 2.940 0.000) 2.940 4.990 ( 0.000 -1.986 0.000) 1.986 5.495 ( 0.000 0.087 0.000) 0.087 5.595 ( 0.000 -3.155 0.000) 3.155 5.598 ( 0.000 2.984 0.000) 2.984 5.690 ( 0.000 -0.386 0.000) 0.386 5.955 ( 0.000 3.685 0.000) 3.685 6.029 ( 0.000 -0.108 0.000) 0.108 6.082 ( 0.000 -1.730 0.000) 1.730 6.092 ( 0.000 -1.465 0.000) 1.465 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -6.076 2.390 0.000) 6.529 1.799 ( -7.138 12.512 0.000) 14.405 1.855 ( -2.346 -3.293 0.000) 4.043 1.960 ( 1.774 10.446 0.000) 10.596 2.147 ( -5.342 -4.653 0.000) 7.085 2.219 ( 0.142 7.731 0.000) 7.732 2.253 ( 8.082 4.960 0.000) 9.483 2.387 ( 4.136 5.125 0.000) 6.585 2.431 ( 3.068 1.127 0.000) 3.268 2.528 ( -2.839 -1.185 0.000) 3.076 2.560 ( -6.211 -9.775 0.000) 11.581 2.746 ( -1.732 -7.861 0.000) 8.050 2.913 ( -5.970 -0.058 0.000) 5.971 2.971 ( 4.347 3.561 0.000) 5.619 3.046 ( 0.665 -3.748 0.000) 3.807 3.222 ( 2.105 -5.117 0.000) 5.533 3.354 ( -3.563 1.263 0.000) 3.780 3.478 ( -6.210 -2.721 0.000) 6.780 3.506 ( 0.413 14.801 0.000) 14.806 3.734 ( -1.331 3.184 0.000) 3.451 3.848 ( 3.796 1.625 0.000) 4.129 3.896 ( -0.323 6.123 0.000) 6.132 3.922 ( -2.033 -2.380 0.000) 3.130 4.051 ( -2.054 -0.906 0.000) 2.245 4.745 ( -1.211 -3.070 0.000) 3.300 4.820 ( 1.848 -5.280 0.000) 5.595 4.848 ( -0.872 2.370 0.000) 2.525 4.988 ( -0.410 -2.596 0.000) 2.628 5.490 ( -0.298 0.840 0.000) 0.891 5.571 ( -2.141 1.722 0.000) 2.747 5.596 ( -0.140 -3.070 0.000) 3.073 5.639 ( -3.843 -0.820 0.000) 3.929 5.986 ( 2.849 3.425 0.000) 4.455 6.077 ( 3.534 0.256 0.000) 3.543 6.110 ( 2.421 -1.732 0.000) 2.976 6.114 ( 1.814 -0.655 0.000) 1.928 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -4.599 6.055 0.000) 7.603 1.640 ( -7.121 12.648 0.000) 14.515 1.818 ( -0.404 -4.009 0.000) 4.030 2.001 ( -7.675 -4.067 0.000) 8.686 2.042 ( 5.726 6.847 0.000) 8.926 2.232 ( -0.175 6.712 0.000) 6.714 2.385 ( -3.309 1.426 0.000) 3.603 2.397 ( 1.854 7.773 0.000) 7.991 2.448 ( -1.073 -11.299 0.000) 11.350 2.484 ( 2.133 -0.189 0.000) 2.141 2.528 ( 1.324 -4.577 0.000) 4.764 2.665 ( -5.064 -2.535 0.000) 5.663 2.835 ( 0.743 6.294 0.000) 6.337 3.052 ( -0.109 5.354 0.000) 5.355 3.093 ( 3.719 -4.557 0.000) 5.882 3.212 ( 0.486 -0.577 0.000) 0.754 3.330 ( -6.316 -3.450 0.000) 7.197 3.395 ( 6.361 -5.276 0.000) 8.264 3.488 ( -3.124 10.840 0.000) 11.281 3.667 ( -4.895 1.178 0.000) 5.035 3.859 ( -2.703 1.589 0.000) 3.135 3.865 ( -2.337 5.959 0.000) 6.401 3.927 ( 2.632 -1.494 0.000) 3.026 4.008 ( -1.870 -0.395 0.000) 1.911 4.736 ( 0.597 -1.099 0.000) 1.251 4.817 ( -2.083 1.501 0.000) 2.567 4.865 ( 2.448 -5.148 0.000) 5.701 4.966 ( -1.765 -3.782 0.000) 4.174 5.487 ( 0.030 1.532 0.000) 1.532 5.527 ( -1.944 0.364 0.000) 1.977 5.571 ( -1.948 -1.602 0.000) 2.522 5.583 ( -0.994 -2.821 0.000) 2.991 6.060 ( 3.754 2.798 0.000) 4.682 6.131 ( 1.055 1.295 0.000) 1.670 6.161 ( 2.393 -0.295 0.000) 2.411 6.164 ( 2.254 -1.415 0.000) 2.661 ======================= Grid point 31 (20/96) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -1.840 9.856 0.000) 10.026 1.540 ( 1.840 9.856 0.000) 10.026 1.863 ( -4.836 -4.178 0.000) 6.391 1.863 ( 4.836 -4.178 0.000) 6.391 2.173 ( -5.748 5.500 0.000) 7.956 2.173 ( 5.748 5.500 0.000) 7.956 2.345 ( -1.107 1.128 0.000) 1.580 2.345 ( 1.107 1.128 0.000) 1.581 2.506 ( -1.479 -4.992 0.000) 5.207 2.506 ( 1.479 -4.992 0.000) 5.207 2.565 ( -3.772 -1.005 0.000) 3.904 2.565 ( 3.772 -1.005 0.000) 3.904 2.937 ( -7.311 7.198 0.000) 10.259 2.937 ( 7.311 7.198 0.000) 10.259 3.194 ( -5.781 -4.717 0.000) 7.461 3.194 ( 5.781 -4.717 0.000) 7.461 3.351 ( -8.884 3.642 0.000) 9.601 3.351 ( 8.884 3.642 0.000) 9.601 3.550 ( -6.848 -1.966 0.000) 7.125 3.550 ( 6.848 -1.966 0.000) 7.125 3.827 ( -0.458 4.737 0.000) 4.760 3.827 ( 0.458 4.737 0.000) 4.760 3.972 ( -1.741 -0.908 0.000) 1.964 3.972 ( 1.741 -0.908 0.000) 1.964 4.769 ( -2.263 0.574 0.000) 2.335 4.769 ( 2.263 0.574 0.000) 2.335 4.918 ( -2.571 -4.650 0.000) 5.314 4.918 ( 2.571 -4.650 0.000) 5.314 5.496 ( -0.943 0.986 0.000) 1.364 5.496 ( 0.943 0.986 0.000) 1.364 5.563 ( -0.700 -2.515 0.000) 2.611 5.563 ( 0.700 -2.515 0.000) 2.611 6.122 ( -1.852 2.151 0.000) 2.839 6.122 ( 1.852 2.151 0.000) 2.839 6.189 ( -0.058 -0.762 0.000) 0.765 6.189 ( 0.058 -0.762 0.000) 0.765 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.000 -3.388 0.000) 3.388 1.801 ( 0.000 3.388 0.000) 3.388 2.063 ( 0.000 -7.722 0.000) 7.722 2.063 ( 0.000 7.722 0.000) 7.722 2.189 ( 0.000 -2.818 0.000) 2.818 2.189 ( 0.000 2.819 0.000) 2.819 2.403 ( 0.000 -1.087 0.000) 1.087 2.403 ( 0.000 1.087 0.000) 1.087 2.448 ( 0.000 -7.875 0.000) 7.875 2.448 ( 0.000 7.875 0.000) 7.875 2.536 ( 0.000 -0.711 0.000) 0.711 2.536 ( 0.000 0.711 0.000) 0.711 2.990 ( 0.000 -1.987 0.000) 1.987 2.990 ( 0.000 1.987 0.000) 1.987 3.062 ( 0.000 -6.928 0.000) 6.928 3.062 ( 0.000 6.928 0.000) 6.928 3.479 ( 0.000 -3.998 0.000) 3.998 3.479 ( 0.000 3.998 0.000) 3.998 3.747 ( 0.000 -7.367 0.000) 7.367 3.747 ( 0.000 7.367 0.000) 7.367 3.853 ( 0.000 -5.746 0.000) 5.746 3.853 ( 0.000 5.746 0.000) 5.746 4.011 ( 0.000 -4.610 0.000) 4.610 4.011 ( 0.000 4.610 0.000) 4.610 4.728 ( 0.000 -0.505 0.000) 0.505 4.728 ( 0.000 0.505 0.000) 0.505 4.928 ( 0.000 -3.721 0.000) 3.721 4.928 ( 0.000 3.721 0.000) 3.721 5.530 ( 0.000 -2.920 0.000) 2.920 5.530 ( 0.000 2.920 0.000) 2.920 5.658 ( 0.000 -2.541 0.000) 2.541 5.658 ( 0.000 2.541 0.000) 2.541 6.028 ( 0.000 -3.325 0.000) 3.325 6.028 ( 0.000 3.325 0.000) 3.325 6.051 ( 0.000 -2.035 0.000) 2.035 6.051 ( 0.000 2.035 0.000) 2.035 ======================= Grid point 37 (22/96) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -3.253 -4.416 0.000) 5.485 1.762 ( -3.253 4.416 0.000) 5.485 2.008 ( -5.295 -8.503 0.000) 10.017 2.008 ( -5.295 8.503 0.000) 10.017 2.193 ( 0.553 -10.854 0.000) 10.868 2.193 ( 0.553 10.854 0.000) 10.868 2.377 ( -0.339 -6.295 0.000) 6.304 2.377 ( -0.339 6.295 0.000) 6.304 2.474 ( 0.139 -2.954 0.000) 2.958 2.474 ( 0.139 2.954 0.000) 2.958 2.559 ( 1.341 -8.773 0.000) 8.875 2.559 ( 1.341 8.774 0.000) 8.875 2.962 ( -1.448 -4.074 0.000) 4.323 2.962 ( -1.448 4.074 0.000) 4.323 3.091 ( 3.184 -6.950 0.000) 7.645 3.091 ( 3.184 6.950 0.000) 7.645 3.409 ( -6.001 -3.576 0.000) 6.986 3.409 ( -6.001 3.576 0.000) 6.986 3.737 ( -1.720 -5.879 0.000) 6.125 3.737 ( -1.720 5.879 0.000) 6.125 3.863 ( 0.934 -2.863 0.000) 3.012 3.863 ( 0.934 2.863 0.000) 3.012 4.001 ( -1.086 -3.985 0.000) 4.131 4.001 ( -1.086 3.985 0.000) 4.131 4.736 ( 0.847 -2.292 0.000) 2.444 4.736 ( 0.847 2.292 0.000) 2.444 4.916 ( -1.120 -3.911 0.000) 4.069 4.916 ( -1.120 3.911 0.000) 4.069 5.532 ( 0.098 -2.925 0.000) 2.926 5.532 ( 0.098 2.925 0.000) 2.926 5.610 ( -3.684 -1.868 0.000) 4.131 5.610 ( -3.684 1.868 0.000) 4.131 6.057 ( 2.530 -3.315 0.000) 4.170 6.057 ( 2.530 3.315 0.000) 4.170 6.092 ( 3.138 -1.156 0.000) 3.344 6.092 ( 3.138 1.156 0.000) 3.344 ======================= Grid point 39 (23/96) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -1.368 -6.618 0.000) 6.758 1.703 ( -1.368 6.618 0.000) 6.758 1.864 ( -7.589 -9.103 0.000) 11.852 1.864 ( -7.589 9.103 0.000) 11.852 2.219 ( 2.111 -10.492 0.000) 10.702 2.219 ( 2.111 10.492 0.000) 10.702 2.368 ( -2.609 -5.373 0.000) 5.973 2.368 ( -2.609 5.373 0.000) 5.973 2.461 ( 0.794 -0.921 0.000) 1.216 2.461 ( 0.794 0.921 0.000) 1.216 2.560 ( -1.422 -7.213 0.000) 7.352 2.560 ( -1.422 7.213 0.000) 7.352 2.977 ( 3.201 -6.677 0.000) 7.404 2.977 ( 3.201 6.677 0.000) 7.404 3.186 ( 1.885 -5.056 0.000) 5.396 3.186 ( 1.885 5.056 0.000) 5.396 3.289 ( -0.877 -1.382 0.000) 1.637 3.289 ( -0.877 1.382 0.000) 1.637 3.646 ( -7.238 -4.034 0.000) 8.286 3.646 ( -7.238 4.034 0.000) 8.286 3.889 ( 1.471 -2.444 0.000) 2.852 3.889 ( 1.471 2.444 0.000) 2.852 3.967 ( -2.029 -3.689 0.000) 4.210 3.967 ( -2.029 3.689 0.000) 4.210 4.768 ( 2.225 -3.811 0.000) 4.413 4.768 ( 2.225 3.811 0.000) 4.413 4.880 ( -2.371 -4.173 0.000) 4.799 4.880 ( -2.371 4.173 0.000) 4.799 5.529 ( -0.427 -2.477 0.000) 2.514 5.529 ( -0.427 2.477 0.000) 2.514 5.543 ( -2.255 -1.147 0.000) 2.530 5.543 ( -2.255 1.147 0.000) 2.530 6.119 ( 2.963 -2.793 0.000) 4.071 6.119 ( 2.963 2.793 0.000) 4.071 6.150 ( 1.948 -0.725 0.000) 2.078 6.150 ( 1.948 0.725 0.000) 2.078 ======================= Grid point 41 (24/96) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -4.246 -8.422 0.000) 9.432 1.732 ( 4.246 -8.422 0.000) 9.432 1.732 ( -4.246 8.422 0.000) 9.432 1.732 ( 4.246 8.422 0.000) 9.432 2.284 ( -4.061 -5.688 0.000) 6.989 2.284 ( 4.061 -5.688 0.000) 6.989 2.284 ( -4.061 5.689 0.000) 6.989 2.284 ( 4.061 5.689 0.000) 6.989 2.511 ( -2.900 -3.533 0.000) 4.571 2.511 ( 2.900 -3.533 0.000) 4.571 2.511 ( -2.900 3.533 0.000) 4.571 2.511 ( 2.900 3.533 0.000) 4.571 3.082 ( -6.379 -6.347 0.000) 8.999 3.082 ( 6.379 -6.347 0.000) 8.999 3.082 ( -6.379 6.347 0.000) 8.999 3.082 ( 6.379 6.347 0.000) 8.999 3.452 ( -10.530 -6.010 0.000) 12.124 3.452 ( 10.530 -6.010 0.000) 12.124 3.452 ( -10.530 6.010 0.000) 12.124 3.452 ( 10.530 6.010 0.000) 12.124 3.924 ( -1.936 -3.982 0.000) 4.428 3.924 ( 1.936 -3.982 0.000) 4.428 3.924 ( -1.936 3.982 0.000) 4.428 3.924 ( 1.936 3.982 0.000) 4.428 4.823 ( -2.881 -4.241 0.000) 5.127 4.823 ( 2.881 -4.241 0.000) 5.127 4.823 ( -2.881 4.241 0.000) 5.127 4.823 ( 2.881 4.241 0.000) 5.127 5.522 ( -0.006 -1.592 0.000) 1.592 5.522 ( 0.006 -1.592 0.000) 1.592 5.522 ( -0.006 1.592 0.000) 1.592 5.522 ( 0.006 1.592 0.000) 1.592 6.162 ( -0.886 -1.759 0.000) 1.969 6.162 ( 0.886 -1.759 0.000) 1.969 6.162 ( -0.886 1.759 0.000) 1.969 6.162 ( 0.886 1.759 0.000) 1.969 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 0.000 23.522) 23.522 0.501 ( 0.000 0.000 26.250) 26.250 0.728 ( 0.000 0.000 38.387) 38.387 1.946 ( 0.000 0.000 -13.524) 13.524 2.053 ( 0.000 0.000 3.538) 3.538 2.056 ( 0.000 0.000 -13.713) 13.713 2.375 ( 0.000 0.000 8.439) 8.439 2.488 ( 0.000 0.000 7.431) 7.431 2.515 ( 0.000 0.000 -4.354) 4.354 2.560 ( 0.000 0.000 -0.781) 0.781 2.637 ( 0.000 0.000 0.237) 0.237 2.694 ( 0.000 0.000 2.321) 2.321 2.708 ( 0.000 0.000 2.357) 2.357 2.979 ( 0.000 0.000 4.959) 4.959 3.004 ( 0.000 0.000 4.055) 4.055 3.051 ( 0.000 0.000 -7.176) 7.176 3.176 ( 0.000 0.000 0.772) 0.772 3.261 ( 0.000 0.000 -3.077) 3.077 3.334 ( 0.000 0.000 -3.765) 3.765 3.526 ( 0.000 0.000 6.442) 6.442 3.617 ( 0.000 0.000 -5.324) 5.324 4.011 ( 0.000 0.000 -5.028) 5.028 4.142 ( 0.000 0.000 -0.823) 0.823 4.218 ( 0.000 0.000 -3.015) 3.015 4.865 ( 0.000 0.000 1.873) 1.873 4.924 ( 0.000 0.000 1.739) 1.739 5.141 ( 0.000 0.000 -6.170) 6.170 5.254 ( 0.000 0.000 -2.632) 2.632 5.506 ( 0.000 0.000 -0.210) 0.210 5.525 ( 0.000 0.000 -0.258) 0.258 5.697 ( 0.000 0.000 2.758) 2.758 5.724 ( 0.000 0.000 0.512) 0.512 5.836 ( 0.000 0.000 2.369) 2.369 5.971 ( 0.000 0.000 4.745) 4.745 6.072 ( 0.000 0.000 -1.708) 1.708 6.112 ( 0.000 0.000 1.310) 1.310 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 17.274 0.000 13.389) 21.855 0.764 ( 20.525 0.000 16.259) 26.184 1.081 ( 26.038 0.000 25.332) 36.327 1.982 ( -6.384 0.000 1.335) 6.522 1.982 ( 3.132 0.000 -12.192) 12.588 2.039 ( -3.498 0.000 -10.495) 11.063 2.319 ( -5.602 0.000 2.936) 6.325 2.404 ( -4.933 0.000 8.546) 9.868 2.443 ( -7.721 0.000 -0.474) 7.736 2.568 ( 3.973 0.000 0.180) 3.977 2.569 ( -2.416 0.000 -1.458) 2.822 2.698 ( -0.990 0.000 2.557) 2.742 2.732 ( 2.012 0.000 4.099) 4.566 2.999 ( 0.989 0.000 0.664) 1.191 3.036 ( 2.508 0.000 2.121) 3.284 3.143 ( -7.126 0.000 -4.062) 8.203 3.166 ( -0.835 0.000 0.624) 1.042 3.185 ( 0.118 0.000 -3.279) 3.281 3.266 ( -7.354 0.000 6.063) 9.531 3.524 ( 3.660 0.000 -6.110) 7.122 3.650 ( 0.427 0.000 -6.971) 6.984 3.938 ( -5.799 0.000 7.329) 9.346 4.101 ( 1.040 0.000 -6.957) 7.035 4.172 ( -3.576 0.000 -2.777) 4.528 4.897 ( 0.873 0.000 0.372) 0.949 5.036 ( 7.843 0.000 -4.851) 9.222 5.176 ( 0.498 0.000 -5.639) 5.661 5.252 ( 0.424 0.000 -2.299) 2.338 5.512 ( 0.674 0.000 -0.108) 0.682 5.540 ( 1.139 0.000 -0.055) 1.141 5.711 ( 1.619 0.000 3.815) 4.144 5.765 ( 2.732 0.000 1.548) 3.140 5.839 ( 0.415 0.000 1.946) 1.990 5.963 ( -5.558 0.000 8.540) 10.189 5.972 ( -0.070 0.000 4.541) 4.542 6.050 ( -1.993 0.000 -1.597) 2.554 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 18.780 0.000 9.230) 20.926 1.227 ( 22.570 0.000 8.428) 24.092 1.566 ( 9.684 0.000 10.523) 14.301 1.828 ( 0.006 0.000 8.033) 8.033 2.003 ( -7.556 0.000 -2.540) 7.972 2.009 ( 1.506 0.000 -7.028) 7.188 2.161 ( -2.695 0.000 -5.993) 6.571 2.321 ( -4.529 0.000 -1.927) 4.922 2.325 ( -1.103 0.000 -0.100) 1.107 2.537 ( -0.925 0.000 1.722) 1.955 2.660 ( 4.364 0.000 3.269) 5.453 2.666 ( -2.110 0.000 3.828) 4.371 2.758 ( 0.260 0.000 5.367) 5.374 2.876 ( -9.140 0.000 0.215) 9.142 2.995 ( -6.872 0.000 -2.047) 7.170 3.085 ( 1.950 0.000 0.112) 1.953 3.139 ( -9.309 0.000 4.819) 10.483 3.144 ( -1.224 0.000 0.214) 1.243 3.204 ( 2.345 0.000 4.912) 5.443 3.396 ( -7.911 0.000 -3.441) 8.627 3.763 ( 6.172 0.000 -9.447) 11.284 3.870 ( -1.407 0.000 0.144) 1.414 4.108 ( -0.707 0.000 -4.906) 4.956 4.126 ( -0.536 0.000 -6.447) 6.469 4.956 ( 4.281 0.000 -0.415) 4.301 5.129 ( -1.652 0.000 -3.758) 4.105 5.169 ( 2.659 0.000 -4.241) 5.006 5.259 ( -0.390 0.000 -5.076) 5.091 5.532 ( 1.186 0.000 0.249) 1.212 5.560 ( 0.508 0.000 0.369) 0.628 5.754 ( 2.094 0.000 6.563) 6.889 5.797 ( 0.189 0.000 6.036) 6.039 5.862 ( 1.909 0.000 0.778) 2.062 5.932 ( 1.437 0.000 2.846) 3.188 5.976 ( 0.117 0.000 3.119) 3.121 5.993 ( -3.369 0.000 -1.225) 3.585 ======================= Grid point 80 (28/96) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -15.708 0.000 9.585) 18.401 1.378 ( 15.708 0.000 9.585) 18.402 1.674 ( -19.803 0.000 4.148) 20.232 1.674 ( 19.803 0.000 4.148) 20.232 1.992 ( -5.867 0.000 -1.688) 6.105 1.992 ( 5.867 0.000 -1.688) 6.105 2.225 ( -4.737 0.000 -6.238) 7.833 2.225 ( 4.737 0.000 -6.238) 7.833 2.480 ( -9.161 0.000 -0.606) 9.182 2.480 ( 9.162 0.000 -0.606) 9.182 2.672 ( -7.499 0.000 4.190) 8.590 2.672 ( 7.499 0.000 4.190) 8.590 2.735 ( -2.505 0.000 4.927) 5.527 2.735 ( 2.505 0.000 4.927) 5.527 2.930 ( -3.118 0.000 3.540) 4.718 2.930 ( 3.118 0.000 3.540) 4.718 3.118 ( -1.306 0.000 -0.246) 1.329 3.118 ( 1.306 0.000 -0.246) 1.329 3.290 ( -4.387 0.000 1.322) 4.582 3.290 ( 4.387 0.000 1.322) 4.582 3.845 ( -1.899 0.000 -5.783) 6.087 3.845 ( 1.899 0.000 -5.783) 6.087 4.110 ( -0.819 0.000 -6.701) 6.751 4.110 ( 0.819 0.000 -6.701) 6.751 5.052 ( -4.532 0.000 -1.339) 4.726 5.052 ( 4.532 0.000 -1.339) 4.726 5.230 ( -2.298 0.000 -5.690) 6.136 5.230 ( 2.298 0.000 -5.690) 6.136 5.556 ( -0.835 0.000 0.545) 0.997 5.556 ( 0.835 0.000 0.545) 0.997 5.787 ( -1.023 0.000 7.617) 7.686 5.787 ( 1.023 0.000 7.617) 7.685 5.919 ( -3.428 0.000 -0.463) 3.459 5.919 ( 3.428 0.000 -0.463) 3.459 5.967 ( -1.203 0.000 1.772) 2.142 5.967 ( 1.203 0.000 1.772) 2.142 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 14.205 13.084) 19.313 0.704 ( 0.000 21.428 12.640) 24.879 1.158 ( 0.000 29.541 26.220) 39.499 1.915 ( 0.000 -2.358 -10.621) 10.880 2.018 ( 0.000 -1.750 -13.416) 13.529 2.077 ( 0.000 0.722 3.093) 3.176 2.358 ( 0.000 -1.450 6.183) 6.351 2.392 ( 0.000 -2.334 7.207) 7.575 2.432 ( 0.000 -7.370 1.245) 7.474 2.584 ( 0.000 -1.868 -0.828) 2.044 2.676 ( 0.000 1.775 -0.931) 2.004 2.883 ( 0.000 10.167 -0.577) 10.184 2.919 ( 0.000 5.469 -7.910) 9.617 3.004 ( 0.000 -2.042 -8.663) 8.901 3.037 ( 0.000 5.387 -1.447) 5.578 3.100 ( 0.000 4.536 2.479) 5.170 3.228 ( 0.000 1.865 0.720) 1.999 3.294 ( 0.000 4.843 2.673) 5.532 3.507 ( 0.000 -1.696 7.548) 7.736 3.534 ( 0.000 11.099 -5.056) 12.196 3.603 ( 0.000 -0.917 -5.350) 5.428 3.843 ( 0.000 -13.585 6.299) 14.974 3.976 ( 0.000 -3.007 -6.397) 7.068 4.164 ( 0.000 -4.444 -3.834) 5.870 4.873 ( 0.000 0.591 1.543) 1.653 4.938 ( 0.000 1.323 1.374) 1.907 5.028 ( 0.000 -7.212 -0.068) 7.212 5.194 ( 0.000 -4.664 -2.256) 5.182 5.560 ( 0.000 2.394 -0.500) 2.445 5.573 ( 0.000 0.705 -3.621) 3.689 5.675 ( 0.000 -3.981 1.125) 4.137 5.721 ( 0.000 1.080 0.279) 1.115 5.923 ( 0.000 6.174 1.703) 6.405 5.938 ( 0.000 -2.626 4.410) 5.133 5.987 ( 0.000 -0.300 5.776) 5.784 6.087 ( 0.000 0.931 -0.992) 1.360 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.17 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 16.171 7.017 12.063) 21.361 0.820 ( 11.727 15.794 10.813) 22.448 1.410 ( 19.963 24.327 17.730) 36.121 1.929 ( -1.505 -1.934 -3.721) 4.456 1.976 ( -3.599 -1.946 -10.077) 10.876 1.991 ( -3.885 -1.202 -2.304) 4.674 2.316 ( -6.999 -1.499 2.821) 7.694 2.342 ( -2.105 -2.815 5.978) 6.935 2.457 ( 1.563 -2.888 5.280) 6.218 2.510 ( -5.509 -0.712 -1.881) 5.865 2.663 ( -0.980 0.873 1.254) 1.815 2.808 ( -3.755 7.130 -6.080) 10.095 2.845 ( -2.715 7.508 0.310) 7.990 3.023 ( -4.909 0.311 2.052) 5.330 3.080 ( 3.342 3.209 -5.453) 7.155 3.099 ( 1.336 1.236 -5.480) 5.775 3.235 ( -4.458 -0.387 5.100) 6.785 3.301 ( -0.307 6.489 4.220) 7.747 3.392 ( -7.740 12.478 -1.505) 14.760 3.500 ( 2.662 -1.663 -4.073) 5.142 3.644 ( -0.697 0.101 -4.233) 4.291 3.803 ( -1.311 -9.577 6.680) 11.750 4.036 ( 3.128 -4.158 -6.624) 8.423 4.120 ( -3.158 -4.238 -3.424) 6.297 4.890 ( 1.418 -0.903 -0.615) 1.790 4.954 ( 3.194 -1.632 1.047) 3.737 5.092 ( 2.992 -6.459 -1.858) 7.357 5.183 ( -0.823 -4.842 -1.356) 5.095 5.559 ( -0.570 0.838 -0.951) 1.390 5.565 ( -0.176 0.163 -1.955) 1.969 5.721 ( 3.074 -3.198 1.565) 4.704 5.736 ( 2.063 -0.081 0.620) 2.156 5.919 ( -1.899 0.279 4.481) 4.875 5.941 ( 1.207 6.181 1.878) 6.571 5.972 ( -0.149 1.513 4.778) 5.014 6.086 ( -0.166 1.749 -0.918) 1.982 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.33 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 15.350 7.491 9.083) 19.345 1.160 ( 18.673 -1.231 10.027) 21.230 1.741 ( -5.141 8.748 4.351) 11.040 1.794 ( 1.271 -1.814 1.103) 2.475 1.979 ( 5.542 2.065 1.131) 6.021 1.994 ( -0.839 0.732 -0.886) 1.423 2.140 ( -2.342 -0.991 -5.078) 5.679 2.328 ( 0.485 -0.029 0.473) 0.678 2.404 ( -2.431 5.166 0.071) 5.710 2.497 ( 1.046 -2.809 3.990) 4.990 2.616 ( -3.064 -1.081 4.013) 5.163 2.774 ( -0.484 4.640 -3.605) 5.895 2.808 ( -0.940 3.867 0.681) 4.037 2.879 ( -6.593 0.485 2.692) 7.138 2.991 ( -8.808 0.345 0.694) 8.842 3.113 ( -7.709 0.145 4.188) 8.774 3.168 ( 2.323 4.475 -4.730) 6.913 3.256 ( -4.311 8.955 -3.157) 10.428 3.327 ( 1.401 8.381 3.690) 9.264 3.434 ( -5.115 4.611 -0.144) 6.888 3.699 ( 4.576 -5.240 -5.316) 8.755 3.789 ( -0.835 -6.573 1.556) 6.806 4.067 ( 0.399 -3.401 -5.304) 6.314 4.088 ( -0.053 -3.214 -5.739) 6.578 4.948 ( 3.687 -1.083 -1.761) 4.227 5.023 ( 2.514 -5.414 -1.092) 6.068 5.112 ( -0.349 -4.576 -3.008) 5.488 5.166 ( -1.135 -6.665 -1.708) 6.973 5.548 ( -0.180 -1.189 -0.106) 1.207 5.561 ( -0.377 -1.063 -0.354) 1.182 5.761 ( 1.957 -0.900 2.727) 3.475 5.811 ( 2.795 -5.589 1.401) 6.404 5.878 ( -0.946 6.359 4.806) 8.027 5.946 ( -1.056 4.176 3.137) 5.329 6.005 ( 2.746 4.593 0.804) 5.411 6.079 ( -0.595 3.872 -0.415) 3.939 ======================= Grid point 87 (32/96) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -6.343 -0.708 11.420) 13.082 1.368 ( 6.343 -0.708 11.420) 13.082 1.671 ( -8.877 0.741 2.043) 9.140 1.671 ( 8.877 0.741 2.043) 9.140 1.975 ( -2.257 -1.132 -3.761) 4.530 1.975 ( 2.257 -1.132 -3.760) 4.530 2.291 ( -5.086 5.141 -4.087) 8.307 2.291 ( 5.086 5.141 -4.087) 8.307 2.485 ( -4.467 0.253 1.898) 4.860 2.485 ( 4.467 0.253 1.898) 4.860 2.660 ( -11.867 0.159 2.853) 12.207 2.660 ( 11.867 0.159 2.853) 12.207 2.796 ( -0.438 5.598 1.706) 5.869 2.796 ( 0.438 5.598 1.706) 5.869 2.915 ( -3.770 -1.356 4.894) 6.325 2.915 ( 3.770 -1.356 4.894) 6.325 3.210 ( -1.506 7.024 -3.866) 8.158 3.210 ( 1.506 7.024 -3.866) 8.158 3.368 ( -2.278 6.788 2.054) 7.449 3.368 ( 2.278 6.788 2.054) 7.449 3.765 ( -1.774 -6.644 -2.815) 7.431 3.765 ( 1.774 -6.644 -2.815) 7.431 4.081 ( -0.716 -2.633 -6.122) 6.703 4.081 ( 0.716 -2.633 -6.122) 6.703 5.020 ( -2.636 -2.812 -2.172) 4.425 5.020 ( 2.636 -2.812 -2.172) 4.425 5.129 ( -2.030 -6.649 -2.511) 7.391 5.129 ( 2.030 -6.649 -2.511) 7.391 5.552 ( -0.454 -1.822 0.337) 1.908 5.552 ( 0.454 -1.822 0.337) 1.908 5.805 ( -2.002 -2.581 3.199) 4.572 5.805 ( 2.002 -2.581 3.199) 4.572 5.909 ( -2.374 4.797 3.018) 6.145 5.909 ( 2.374 4.797 3.018) 6.145 6.055 ( -1.791 5.082 0.002) 5.389 6.055 ( 1.791 5.082 0.002) 5.389 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 22.745 -2.250) 22.856 1.171 ( 0.000 22.972 4.777) 23.464 1.758 ( 0.000 27.216 18.288) 32.790 1.859 ( 0.000 -2.912 -7.123) 7.695 1.979 ( 0.000 -2.083 -10.393) 10.599 2.065 ( 0.000 -1.576 3.071) 3.451 2.290 ( 0.000 -5.403 2.159) 5.818 2.335 ( 0.000 -1.255 3.628) 3.839 2.354 ( 0.000 -1.102 3.722) 3.882 2.584 ( 0.000 2.051 0.771) 2.192 2.690 ( 0.000 -0.068 -2.722) 2.722 2.944 ( 0.000 -2.383 -5.075) 5.607 2.996 ( 0.000 1.829 -7.529) 7.748 3.030 ( 0.000 1.134 -4.404) 4.547 3.080 ( 0.000 1.682 2.688) 3.171 3.216 ( 0.000 3.112 0.287) 3.125 3.274 ( 0.000 2.255 4.303) 4.858 3.426 ( 0.000 7.427 -0.261) 7.431 3.459 ( 0.000 -3.644 10.445) 11.062 3.615 ( 0.000 2.621 0.091) 2.622 3.662 ( 0.000 0.242 -0.997) 1.026 3.689 ( 0.000 1.894 -0.343) 1.925 3.919 ( 0.000 -1.905 -8.846) 9.048 4.077 ( 0.000 -3.289 -4.998) 5.983 4.878 ( 0.000 -0.387 0.919) 0.997 4.897 ( 0.000 -4.922 1.978) 5.305 4.972 ( 0.000 1.704 0.600) 1.806 5.075 ( 0.000 -6.773 -1.185) 6.876 5.572 ( 0.000 -1.997 -1.724) 2.638 5.583 ( 0.000 0.801 -4.078) 4.156 5.605 ( 0.000 -2.131 2.474) 3.265 5.716 ( 0.000 -1.054 1.303) 1.675 5.893 ( 0.000 -1.269 3.587) 3.805 6.019 ( 0.000 2.672 -0.174) 2.678 6.060 ( 0.000 5.269 2.091) 5.669 6.095 ( 0.000 -0.182 0.647) 0.672 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.17 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 5.384 17.405 1.619) 18.290 1.216 ( 5.039 21.086 6.436) 22.615 1.859 ( 0.432 9.845 1.383) 9.951 1.883 ( 1.767 -3.362 -5.881) 7.000 1.954 ( 2.507 3.957 -0.639) 4.728 2.012 ( -1.292 7.324 5.658) 9.345 2.283 ( -0.606 -3.236 1.378) 3.569 2.292 ( -3.166 -0.137 3.440) 4.677 2.390 ( 1.955 -1.886 2.257) 3.532 2.516 ( -5.350 1.190 3.024) 6.259 2.671 ( -0.172 0.165 -2.327) 2.340 2.899 ( -4.912 1.559 -6.299) 8.139 2.939 ( -2.538 0.689 -1.947) 3.273 3.012 ( -6.685 -0.223 4.941) 8.316 3.105 ( 3.361 -0.370 -6.162) 7.029 3.190 ( -2.301 3.083 -0.200) 3.852 3.221 ( -3.526 0.827 0.269) 3.631 3.449 ( 1.018 1.007 0.685) 1.587 3.482 ( 3.718 7.385 5.041) 9.684 3.578 ( -7.101 5.201 -3.774) 9.577 3.628 ( -0.538 -6.284 3.160) 7.054 3.701 ( 1.422 5.127 1.266) 5.469 3.960 ( 2.620 -2.952 -7.219) 8.228 4.037 ( -2.680 -3.055 -4.175) 5.826 4.866 ( 0.420 -1.564 -0.490) 1.692 4.936 ( 1.849 -3.042 1.612) 3.908 4.993 ( 1.561 -0.703 0.285) 1.736 5.065 ( -0.802 -6.546 -0.966) 6.665 5.540 ( -2.062 -1.902 -1.769) 3.316 5.562 ( -1.540 -0.540 -2.022) 2.599 5.646 ( 2.590 -3.278 1.750) 4.529 5.717 ( 0.140 -1.494 1.815) 2.355 5.922 ( 2.559 0.232 2.691) 3.721 6.028 ( 0.519 2.887 0.401) 2.960 6.069 ( 1.224 5.240 1.285) 5.533 6.113 ( 1.460 0.955 0.730) 1.891 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 9.796 6.402 7.307) 13.796 1.349 ( 5.753 12.667 9.322) 16.747 1.760 ( -4.546 0.037 -4.405) 6.330 1.852 ( -6.164 3.329 -0.050) 7.006 1.917 ( 0.942 -0.973 -2.019) 2.431 2.133 ( -8.340 1.329 -1.554) 8.587 2.253 ( 9.968 7.727 3.630) 13.124 2.315 ( 3.910 3.750 -2.310) 5.889 2.417 ( -0.019 -2.864 -0.426) 2.896 2.487 ( 4.860 2.009 6.909) 8.683 2.641 ( -4.306 2.125 3.544) 5.968 2.808 ( -3.470 -0.827 -3.583) 5.056 2.858 ( -5.137 -2.856 1.189) 5.997 2.897 ( -0.606 5.960 -0.953) 6.066 3.010 ( -8.282 -0.930 5.514) 9.993 3.166 ( -5.679 6.262 -0.620) 8.476 3.225 ( 3.866 0.293 -9.072) 9.865 3.416 ( -5.574 6.632 -5.117) 10.061 3.475 ( 0.586 -1.810 -3.097) 3.635 3.522 ( -0.603 7.359 1.918) 7.629 3.638 ( 1.725 -1.748 6.307) 6.768 3.696 ( -1.388 2.791 3.214) 4.477 4.002 ( 1.388 -2.382 -5.181) 5.869 4.014 ( 0.399 -3.518 -4.349) 5.608 4.890 ( 1.656 -3.864 -1.835) 4.587 4.956 ( -0.234 -4.756 -0.188) 4.766 5.019 ( 0.945 -1.477 -0.197) 1.764 5.048 ( -0.682 -5.119 -0.815) 5.228 5.505 ( -1.027 -2.415 -0.385) 2.652 5.527 ( -1.636 -1.598 -1.019) 2.504 5.696 ( 1.975 -5.001 1.684) 5.634 5.723 ( 0.334 -2.762 1.960) 3.404 5.981 ( 2.632 2.937 2.356) 4.594 6.033 ( -0.082 4.455 1.872) 4.833 6.108 ( 2.142 4.274 -0.201) 4.785 6.141 ( 0.907 2.351 0.388) 2.549 ======================= Grid point 94 (36/96) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -5.103 1.107 11.230) 12.385 1.365 ( 5.103 1.107 11.231) 12.385 1.745 ( -3.251 6.126 -2.005) 7.219 1.745 ( 3.251 6.126 -2.005) 7.219 1.971 ( -5.253 1.449 -2.042) 5.819 1.971 ( 5.253 1.449 -2.042) 5.819 2.344 ( -2.515 -1.005 -3.069) 4.093 2.344 ( 2.515 -1.005 -3.069) 4.093 2.505 ( -6.964 2.393 3.014) 7.956 2.505 ( 6.964 2.393 3.014) 7.956 2.683 ( -9.433 0.838 -2.047) 9.689 2.683 ( 9.433 0.838 -2.047) 9.689 2.858 ( -5.510 -2.121 6.701) 8.931 2.858 ( 5.511 -2.121 6.701) 8.931 2.980 ( -7.696 10.033 0.601) 12.659 2.980 ( 7.696 10.033 0.601) 12.659 3.320 ( -4.503 2.361 -8.709) 10.085 3.320 ( 4.503 2.361 -8.709) 10.085 3.498 ( -1.392 3.102 -0.223) 3.407 3.498 ( 1.392 3.102 -0.223) 3.407 3.669 ( -1.206 0.792 5.057) 5.259 3.669 ( 1.206 0.792 5.057) 5.259 4.020 ( -0.262 -2.832 -4.497) 5.321 4.020 ( 0.262 -2.832 -4.497) 5.321 4.929 ( -1.918 -5.929 -1.711) 6.462 4.929 ( 1.918 -5.929 -1.711) 6.462 5.036 ( -0.644 -2.554 -0.643) 2.711 5.036 ( 0.644 -2.554 -0.643) 2.711 5.501 ( -0.632 -2.341 -0.022) 2.425 5.501 ( 0.632 -2.341 -0.022) 2.425 5.722 ( -0.542 -4.498 1.583) 4.799 5.722 ( 0.542 -4.498 1.583) 4.799 6.021 ( -1.175 4.712 2.520) 5.471 6.021 ( 1.175 4.712 2.520) 5.471 6.143 ( -0.861 3.312 -0.270) 3.433 6.143 ( 0.861 3.312 -0.270) 3.433 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 0.000 21.856 -7.089) 22.977 1.600 ( 0.000 18.395 1.110) 18.429 1.813 ( 0.000 -1.288 -0.794) 1.513 1.933 ( 0.000 -2.520 -5.565) 6.109 2.033 ( 0.000 -0.461 -2.197) 2.245 2.172 ( 0.000 10.718 9.585) 14.378 2.199 ( 0.000 -3.215 -0.635) 3.277 2.361 ( 0.000 3.956 7.078) 8.108 2.365 ( 0.000 3.605 5.505) 6.581 2.634 ( 0.000 -0.346 6.727) 6.736 2.711 ( 0.000 4.280 -10.020) 10.896 2.860 ( 0.000 -5.520 0.968) 5.604 2.938 ( 0.000 -7.058 -5.693) 9.068 3.007 ( 0.000 -2.349 -3.284) 4.037 3.155 ( 0.000 0.255 1.551) 1.572 3.213 ( 0.000 3.615 0.432) 3.641 3.267 ( 0.000 -2.591 -0.322) 2.611 3.401 ( 0.000 0.209 6.042) 6.046 3.553 ( 0.000 2.640 -2.315) 3.511 3.688 ( 0.000 4.686 2.103) 5.137 3.722 ( 0.000 0.868 0.686) 1.106 3.765 ( 0.000 8.307 2.058) 8.558 3.895 ( 0.000 -1.315 -8.873) 8.970 4.059 ( 0.000 1.535 -3.667) 3.975 4.840 ( 0.000 -0.850 1.581) 1.796 4.850 ( 0.000 -2.342 1.223) 2.642 4.932 ( 0.000 -6.882 0.082) 6.883 4.995 ( 0.000 0.422 -0.508) 0.661 5.516 ( 0.000 -2.879 -1.704) 3.346 5.580 ( 0.000 0.045 2.427) 2.428 5.596 ( 0.000 -0.137 -4.436) 4.438 5.693 ( 0.000 -0.911 0.687) 1.141 5.889 ( 0.000 0.580 0.645) 0.867 6.042 ( 0.000 -0.349 -2.423) 2.448 6.089 ( 0.000 -0.071 3.279) 3.280 6.144 ( 0.000 2.651 2.512) 3.652 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.17 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -2.091 17.788 -3.314) 18.215 1.626 ( 0.737 18.074 5.094) 18.793 1.809 ( -0.489 -1.908 -1.080) 2.246 1.885 ( -3.405 -0.692 -5.013) 6.099 2.023 ( 0.531 3.550 -3.620) 5.098 2.173 ( 1.507 -0.774 1.589) 2.323 2.263 ( -4.704 2.576 4.504) 7.004 2.309 ( 6.077 1.119 0.278) 6.185 2.442 ( 3.042 6.718 6.045) 9.536 2.554 ( -5.417 1.133 6.007) 8.167 2.692 ( -0.700 2.535 -5.115) 5.752 2.816 ( -6.040 -9.147 0.306) 10.965 2.902 ( -1.476 -1.015 -5.255) 5.552 3.021 ( -0.605 -4.942 1.367) 5.163 3.128 ( -3.744 6.440 4.841) 8.885 3.203 ( 2.050 0.070 -5.173) 5.565 3.238 ( -2.546 0.182 -2.324) 3.452 3.448 ( 3.337 -1.626 5.128) 6.331 3.505 ( -3.724 -1.440 -1.271) 4.190 3.633 ( -3.617 3.703 -0.462) 5.197 3.723 ( -0.699 7.816 -1.427) 7.976 3.810 ( 2.688 4.960 2.344) 6.109 3.909 ( 1.118 -2.106 -5.929) 6.390 4.033 ( -1.727 2.572 -2.102) 3.744 4.830 ( -0.826 -1.687 0.829) 2.054 4.864 ( 0.428 -3.334 1.877) 3.850 4.931 ( 0.356 -6.119 -0.375) 6.141 5.002 ( 0.450 -0.015 -0.807) 0.925 5.493 ( -1.670 -2.042 -1.394) 2.983 5.557 ( -1.840 0.051 -1.086) 2.137 5.600 ( 0.158 -1.348 -0.850) 1.601 5.681 ( -0.904 -1.880 1.132) 2.373 5.933 ( 3.819 0.824 0.967) 4.025 6.064 ( 1.954 0.702 -1.278) 2.438 6.122 ( 2.578 0.230 2.177) 3.382 6.152 ( 0.737 2.518 2.108) 3.365 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.33 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.799 10.942 3.117) 11.405 1.556 ( -6.374 7.056 9.720) 13.598 1.833 ( 0.758 5.056 -5.139) 7.249 1.847 ( 1.221 1.068 -3.686) 4.027 2.024 ( -0.623 7.497 2.107) 7.812 2.163 ( -4.236 1.020 -0.045) 4.357 2.230 ( 2.761 -0.308 -1.725) 3.270 2.361 ( -1.692 -1.840 -2.702) 3.681 2.491 ( 1.835 4.743 0.034) 5.086 2.529 ( 3.885 1.060 2.025) 4.507 2.668 ( -2.262 0.640 2.199) 3.219 2.717 ( -2.231 -7.464 4.309) 8.903 2.824 ( -4.848 1.386 -1.289) 5.204 2.958 ( -5.377 -3.134 1.287) 6.355 3.078 ( 1.214 7.751 -0.721) 7.878 3.219 ( -0.433 1.640 -3.460) 3.853 3.259 ( 2.289 1.848 -4.825) 5.651 3.388 ( -4.699 -4.295 -1.240) 6.485 3.527 ( 1.405 -3.623 0.992) 4.011 3.542 ( -3.515 5.763 -1.486) 6.912 3.729 ( 1.029 6.176 -0.809) 6.313 3.813 ( -1.967 6.000 4.687) 7.864 3.948 ( 2.299 -1.996 -2.992) 4.269 4.009 ( -0.783 2.365 -0.441) 2.530 4.811 ( -0.569 -3.760 0.580) 3.847 4.852 ( -1.446 -4.024 1.319) 4.475 4.952 ( 1.443 -4.485 -0.968) 4.810 5.005 ( -0.388 -1.403 -1.262) 1.927 5.467 ( -0.591 -0.864 -0.870) 1.361 5.511 ( -2.315 -0.121 -1.709) 2.880 5.610 ( 0.911 -3.446 0.575) 3.611 5.661 ( -1.060 -3.123 1.183) 3.503 6.024 ( 4.335 1.699 1.620) 4.930 6.104 ( 1.185 2.473 1.065) 2.942 6.168 ( 1.353 1.506 0.107) 2.028 6.174 ( 1.519 1.117 1.378) 2.336 ======================= Grid point 101 (40/96) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -4.563 5.730 7.832) 10.724 1.434 ( 4.563 5.730 7.832) 10.724 1.851 ( -1.489 2.807 -3.636) 4.829 1.851 ( 1.489 2.807 -3.636) 4.829 2.063 ( -4.449 7.452 1.522) 8.812 2.063 ( 4.449 7.452 1.522) 8.812 2.297 ( -3.544 -2.291 -2.681) 5.000 2.297 ( 3.544 -2.291 -2.681) 5.000 2.559 ( -4.073 1.843 2.170) 4.969 2.559 ( 4.073 1.843 2.170) 4.969 2.655 ( -4.880 -3.431 -1.870) 6.252 2.655 ( 4.880 -3.431 -1.870) 6.252 2.830 ( -5.706 0.456 2.567) 6.274 2.830 ( 5.706 0.456 2.567) 6.274 3.160 ( -4.945 5.013 -2.409) 7.442 3.160 ( 4.945 5.013 -2.409) 7.442 3.308 ( -3.104 -1.196 -3.897) 5.123 3.308 ( 3.104 -1.196 -3.897) 5.123 3.524 ( -1.392 1.435 -1.518) 2.510 3.524 ( 1.392 1.435 -1.518) 2.510 3.764 ( -2.290 5.005 4.198) 6.922 3.764 ( 2.290 5.005 4.198) 6.922 3.988 ( -1.432 0.061 -1.058) 1.781 3.988 ( 1.432 0.061 -1.058) 1.781 4.819 ( -1.304 -4.208 0.648) 4.453 4.819 ( 1.304 -4.208 0.648) 4.453 4.984 ( -1.442 -3.132 -1.324) 3.693 4.984 ( 1.442 -3.132 -1.324) 3.693 5.473 ( -1.146 -0.378 -1.037) 1.591 5.473 ( 1.146 -0.378 -1.037) 1.591 5.635 ( -1.383 -3.912 0.919) 4.250 5.635 ( 1.383 -3.912 0.919) 4.250 6.094 ( -2.106 2.725 2.128) 4.048 6.094 ( 2.106 2.725 2.128) 4.048 6.188 ( -0.329 1.229 0.044) 1.273 6.188 ( 0.329 1.229 0.044) 1.273 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 0.000 0.181 1.380) 1.392 1.808 ( 0.000 10.782 -7.482) 13.123 1.892 ( 0.000 2.539 -3.263) 4.135 1.910 ( 0.000 10.246 2.589) 10.568 2.095 ( 0.000 6.636 -2.549) 7.108 2.168 ( 0.000 0.404 -8.491) 8.500 2.205 ( 0.000 -3.571 0.666) 3.632 2.472 ( 0.000 5.903 10.066) 11.669 2.493 ( 0.000 5.499 13.235) 14.332 2.568 ( 0.000 -6.026 1.973) 6.341 2.675 ( 0.000 -8.109 -6.881) 10.635 2.735 ( 0.000 -6.312 4.661) 7.847 2.886 ( 0.000 3.535 -0.739) 3.612 2.958 ( 0.000 -2.062 -2.910) 3.567 3.117 ( 0.000 -1.661 3.939) 4.275 3.194 ( 0.000 -4.186 0.551) 4.222 3.323 ( 0.000 4.661 -4.428) 6.429 3.525 ( 0.000 -3.983 -2.956) 4.960 3.525 ( 0.000 10.661 -0.575) 10.676 3.745 ( 0.000 1.905 0.313) 1.930 3.774 ( 0.000 1.989 -1.706) 2.620 3.851 ( 0.000 -2.803 -8.433) 8.887 3.937 ( 0.000 7.870 3.901) 8.784 4.093 ( 0.000 0.641 0.648) 0.911 4.789 ( 0.000 -3.241 2.233) 3.936 4.797 ( 0.000 -4.542 0.472) 4.566 4.868 ( 0.000 1.920 1.071) 2.199 4.982 ( 0.000 -1.862 -1.053) 2.139 5.480 ( 0.000 -0.138 -1.376) 1.382 5.567 ( 0.000 -2.513 -2.943) 3.870 5.606 ( 0.000 2.113 0.734) 2.237 5.679 ( 0.000 -0.833 -1.003) 1.303 5.910 ( 0.000 1.522 -2.328) 2.781 6.011 ( 0.000 -2.487 -3.582) 4.361 6.102 ( 0.000 1.437 5.187) 5.383 6.166 ( 0.000 -0.348 3.732) 3.748 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.17 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -6.238 7.132 -1.929) 9.670 1.813 ( -2.435 2.965 1.418) 4.091 1.853 ( -3.306 1.286 -0.970) 3.678 1.953 ( 2.638 11.410 -0.142) 11.712 2.112 ( -1.074 -1.182 -1.544) 2.221 2.177 ( 4.941 8.248 -7.928) 12.462 2.262 ( 1.630 -1.856 1.633) 2.961 2.385 ( -2.043 5.337 4.706) 7.403 2.514 ( -3.786 -4.654 1.449) 6.172 2.546 ( -0.574 1.869 6.328) 6.623 2.610 ( -5.358 -8.826 0.689) 10.348 2.696 ( -0.766 -4.395 -0.710) 4.517 2.936 ( 1.573 4.383 -3.281) 5.696 2.962 ( -0.687 1.078 3.899) 4.103 3.115 ( 0.442 -3.442 4.756) 5.887 3.199 ( 1.442 -4.068 -0.965) 4.423 3.289 ( -1.928 3.108 -4.267) 5.620 3.450 ( -6.454 -3.837 -3.449) 8.262 3.522 ( -0.875 8.977 -1.088) 9.085 3.695 ( -2.983 1.917 -2.030) 4.085 3.816 ( -0.503 0.784 -5.592) 5.670 3.852 ( 3.123 -0.287 -1.866) 3.650 3.955 ( 0.627 6.248 3.830) 7.355 4.086 ( -0.730 1.350 1.883) 2.429 4.769 ( -1.362 -3.145 2.405) 4.187 4.820 ( 1.602 -4.381 0.203) 4.669 4.854 ( -1.154 1.481 0.528) 1.951 4.976 ( -0.640 -2.518 -1.348) 2.927 5.477 ( -0.208 0.607 -1.295) 1.446 5.557 ( -1.371 -1.208 -2.864) 3.397 5.582 ( -1.607 0.343 0.339) 1.677 5.644 ( -2.582 -1.753 0.096) 3.122 5.958 ( 4.226 1.800 -1.440) 4.814 6.053 ( 3.548 -1.761 -2.564) 4.719 6.133 ( 2.444 1.101 4.163) 4.951 6.176 ( 0.855 0.006 3.281) 3.390 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -2.619 7.415 1.278) 7.967 1.707 ( -6.971 8.996 5.735) 12.744 1.803 ( -0.255 -3.256 -1.471) 3.582 1.977 ( -3.930 2.866 -2.772) 5.598 2.081 ( 2.276 1.509 4.506) 5.269 2.257 ( 0.803 5.141 1.509) 5.418 2.298 ( 3.362 6.655 -6.441) 9.852 2.362 ( -4.987 3.275 -1.964) 6.281 2.474 ( -1.986 -6.024 -1.239) 6.463 2.495 ( 3.521 -4.370 0.665) 5.652 2.560 ( 0.150 -5.121 5.368) 7.420 2.664 ( -3.470 -3.398 0.308) 4.866 2.922 ( -1.970 6.518 6.709) 9.559 2.940 ( -0.838 3.740 -7.650) 8.557 3.108 ( -1.180 -1.650 -1.721) 2.660 3.238 ( 3.302 -0.410 1.996) 3.880 3.292 ( -7.468 -3.631 -4.446) 9.419 3.345 ( 5.529 -1.473 -3.281) 6.596 3.476 ( -3.222 2.724 -2.297) 4.804 3.622 ( -4.125 0.788 -3.194) 5.276 3.809 ( 0.915 3.344 -1.881) 3.944 3.924 ( 1.123 2.413 1.582) 3.096 3.944 ( 0.043 3.062 3.802) 4.882 4.058 ( -2.033 1.264 3.239) 4.028 4.750 ( 0.040 -1.401 1.489) 2.045 4.821 ( -2.026 0.742 0.435) 2.201 4.858 ( 2.042 -4.679 -0.592) 5.139 4.951 ( -1.792 -3.630 -1.546) 4.333 5.475 ( 0.044 1.494 -1.123) 1.870 5.514 ( -2.121 0.261 -1.686) 2.722 5.557 ( -0.579 -1.742 -0.269) 1.855 5.598 ( -1.756 -3.050 0.560) 3.563 6.060 ( 4.903 1.978 0.345) 5.298 6.130 ( 3.093 -0.149 -0.190) 3.103 6.178 ( 1.296 0.343 2.076) 2.471 6.192 ( 0.596 0.306 2.165) 2.266 ======================= Grid point 108 (44/96) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -3.763 8.440 4.480) 10.269 1.584 ( 3.763 8.440 4.480) 10.269 1.854 ( -5.098 -2.498 -0.702) 5.721 1.854 ( 5.098 -2.498 -0.702) 5.721 2.199 ( -7.094 4.491 2.638) 8.801 2.199 ( 7.094 4.491 2.638) 8.801 2.303 ( -1.372 3.115 -3.705) 5.031 2.303 ( 1.373 3.114 -3.705) 5.031 2.514 ( -3.795 -4.704 2.036) 6.378 2.514 ( 3.795 -4.704 2.036) 6.378 2.595 ( -3.147 -3.036 0.417) 4.393 2.595 ( 3.147 -3.036 0.417) 4.393 2.906 ( -1.258 6.654 -2.844) 7.345 2.906 ( 1.258 6.654 -2.844) 7.345 3.150 ( -5.290 -3.674 -4.141) 7.657 3.150 ( 5.290 -3.674 -4.141) 7.657 3.338 ( -5.317 3.016 -0.788) 6.164 3.338 ( 5.317 3.016 -0.788) 6.164 3.516 ( -5.915 -3.180 -3.349) 7.505 3.516 ( 5.915 -3.180 -3.349) 7.505 3.862 ( -3.739 5.408 3.770) 7.579 3.862 ( 3.739 5.408 3.770) 7.579 4.003 ( -3.084 0.197 2.421) 3.926 4.003 ( 3.084 0.197 2.421) 3.926 4.775 ( -2.067 0.100 0.690) 2.181 4.775 ( 2.067 0.100 0.690) 2.181 4.905 ( -2.401 -4.431 -1.324) 5.211 4.905 ( 2.401 -4.431 -1.324) 5.211 5.482 ( -0.831 1.147 -1.280) 1.909 5.482 ( 0.831 1.147 -1.280) 1.909 5.566 ( -1.250 -2.918 0.270) 3.186 5.566 ( 1.250 -2.918 0.270) 3.186 6.140 ( -2.322 1.941 1.809) 3.526 6.140 ( 2.322 1.941 1.809) 3.526 6.195 ( -0.670 -0.447 0.603) 1.006 6.195 ( 0.670 -0.447 0.603) 1.006 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 0.000 -1.848 0.240) 1.863 1.804 ( 0.000 1.848 0.240) 1.863 2.052 ( 0.000 -0.406 -4.976) 4.992 2.052 ( 0.000 0.406 -4.976) 4.992 2.121 ( 0.000 -0.136 -0.654) 0.668 2.121 ( 0.000 0.136 -0.654) 0.668 2.334 ( 0.000 -12.532 -4.727) 13.394 2.334 ( 0.000 12.532 -4.727) 13.394 2.557 ( 0.000 -2.114 9.492) 9.725 2.557 ( 0.000 2.114 9.492) 9.725 2.628 ( 0.000 -3.644 5.425) 6.535 2.628 ( 0.000 3.644 5.425) 6.535 2.934 ( 0.000 -0.833 -3.163) 3.271 2.934 ( 0.000 0.833 -3.163) 3.271 3.118 ( 0.000 -2.386 4.353) 4.964 3.118 ( 0.000 2.386 4.353) 4.964 3.426 ( 0.000 -5.324 -4.929) 7.255 3.426 ( 0.000 5.324 -4.929) 7.255 3.719 ( 0.000 -6.965 -5.405) 8.816 3.719 ( 0.000 6.965 -5.405) 8.816 3.798 ( 0.000 -2.764 -2.268) 3.576 3.798 ( 0.000 2.764 -2.268) 3.576 4.062 ( 0.000 -3.951 3.521) 5.293 4.062 ( 0.000 3.952 3.521) 5.293 4.747 ( 0.000 -0.135 1.996) 2.000 4.747 ( 0.000 0.135 1.996) 2.000 4.926 ( 0.000 -3.227 -0.285) 3.240 4.926 ( 0.000 3.227 -0.285) 3.240 5.510 ( 0.000 -2.619 -2.015) 3.305 5.510 ( 0.000 2.619 -2.015) 3.305 5.650 ( 0.000 -1.977 -0.772) 2.122 5.650 ( 0.000 1.977 -0.772) 2.122 5.954 ( 0.000 -2.737 -3.593) 4.517 5.954 ( 0.000 2.737 -3.593) 4.517 6.139 ( 0.000 -1.905 4.962) 5.315 6.139 ( 0.000 1.905 4.962) 5.315 ======================= Grid point 114 (46/96) ======================= q-point: ( 0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -3.522 -3.637 -0.112) 5.064 1.758 ( -3.522 3.637 -0.112) 5.064 2.007 ( -3.672 -7.173 -1.683) 8.232 2.007 ( -3.672 7.173 -1.683) 8.232 2.170 ( 3.125 -8.004 -0.091) 8.593 2.170 ( 3.125 8.004 -0.091) 8.593 2.364 ( 2.019 -7.576 -4.973) 9.284 2.364 ( 2.019 7.576 -4.973) 9.284 2.497 ( -3.863 -5.216 8.541) 10.728 2.497 ( -3.863 5.216 8.541) 10.728 2.582 ( -3.299 -4.011 -0.693) 5.239 2.582 ( -3.299 4.011 -0.693) 5.239 3.015 ( 4.901 -3.183 2.086) 6.205 3.015 ( 4.901 3.183 2.086) 6.205 3.087 ( -1.189 -5.307 2.624) 6.038 3.087 ( -1.189 5.307 2.624) 6.039 3.361 ( -5.561 -4.250 -4.571) 8.359 3.361 ( -5.561 4.250 -4.571) 8.359 3.679 ( -3.577 -4.498 -6.700) 8.827 3.679 ( -3.577 4.498 -6.700) 8.827 3.830 ( 2.537 -1.811 -1.001) 3.274 3.830 ( 2.537 1.811 -1.001) 3.274 4.064 ( -0.224 -3.591 4.181) 5.516 4.064 ( -0.224 3.591 4.181) 5.516 4.751 ( 0.415 -1.622 1.624) 2.332 4.751 ( 0.415 1.622 1.624) 2.332 4.911 ( -1.360 -3.476 -0.667) 3.792 4.911 ( -1.360 3.476 -0.667) 3.792 5.512 ( 0.082 -2.462 -1.983) 3.162 5.512 ( 0.082 2.462 -1.983) 3.162 5.609 ( -3.229 -1.709 -0.228) 3.661 5.609 ( -3.229 1.709 -0.228) 3.661 6.005 ( 4.273 -2.605 -2.654) 5.665 6.005 ( 4.273 2.605 -2.654) 5.665 6.160 ( 1.659 -1.334 4.281) 4.781 6.160 ( 1.659 1.334 4.281) 4.781 ======================= Grid point 116 (47/96) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -0.732 -5.859 0.537) 5.929 1.704 ( -0.732 5.859 0.537) 5.929 1.891 ( -7.183 -7.820 1.697) 10.753 1.891 ( -7.183 7.820 1.697) 10.753 2.224 ( 2.358 -8.257 1.871) 8.789 2.224 ( 2.358 8.257 1.871) 8.789 2.370 ( -2.196 -3.115 -3.018) 4.861 2.370 ( -2.196 3.115 -3.018) 4.861 2.466 ( 0.886 -2.158 2.965) 3.772 2.466 ( 0.886 2.158 2.965) 3.772 2.534 ( -0.650 -7.554 -1.624) 7.753 2.534 ( -0.650 7.554 -1.624) 7.754 3.013 ( -0.808 -3.351 0.953) 3.576 3.013 ( -0.808 3.351 0.953) 3.576 3.145 ( -1.189 -8.014 -3.376) 8.776 3.145 ( -1.189 8.014 -3.376) 8.776 3.273 ( 2.283 -2.384 -0.516) 3.341 3.273 ( 2.283 2.384 -0.516) 3.341 3.575 ( -6.345 -4.441 -6.222) 9.935 3.575 ( -6.345 4.441 -6.222) 9.935 3.891 ( 3.292 -3.722 1.074) 5.084 3.891 ( 3.292 3.722 1.074) 5.084 4.036 ( -2.611 -3.445 4.991) 6.603 4.036 ( -2.611 3.445 4.991) 6.603 4.770 ( 1.626 -3.147 0.299) 3.555 4.770 ( 1.626 3.147 0.299) 3.555 4.873 ( -2.296 -3.624 -0.712) 4.349 4.873 ( -2.296 3.624 -0.712) 4.349 5.510 ( -0.130 -1.186 -1.514) 1.927 5.510 ( -0.130 1.186 -1.514) 1.927 5.547 ( -2.302 -1.332 0.029) 2.660 5.547 ( -2.302 1.332 0.029) 2.660 6.103 ( 4.532 -2.045 -0.633) 5.012 6.103 ( 4.532 2.045 -0.633) 5.012 6.189 ( 0.650 -0.491 2.864) 2.978 6.189 ( 0.650 0.491 2.864) 2.978 ======================= Grid point 118 (48/96) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -5.160 -7.261 1.799) 9.088 1.750 ( 5.150 -7.259 1.799) 9.081 1.750 ( -5.150 7.259 1.799) 9.081 1.750 ( 5.160 7.261 1.799) 9.088 2.291 ( -4.034 -4.655 0.901) 6.225 2.291 ( 3.732 -4.592 0.901) 5.986 2.291 ( -3.732 4.592 0.901) 5.986 2.291 ( 4.034 4.655 0.901) 6.225 2.511 ( -1.501 -4.200 -0.085) 4.461 2.511 ( 0.667 -4.146 -0.085) 4.200 2.511 ( -0.667 4.146 -0.085) 4.200 2.511 ( 1.501 4.200 -0.085) 4.461 3.049 ( -3.978 -6.293 -3.646) 8.290 3.049 ( 3.215 -6.183 -3.646) 7.865 3.049 ( -3.215 6.183 -3.646) 7.865 3.049 ( 3.978 6.293 -3.646) 8.290 3.420 ( -8.221 -5.049 -2.535) 9.976 3.420 ( 5.794 -4.122 -2.535) 7.549 3.420 ( -5.794 4.122 -2.535) 7.549 3.420 ( 8.221 5.049 -2.535) 9.975 3.966 ( -3.700 -3.904 3.712) 6.536 3.966 ( 3.541 -3.867 3.712) 6.425 3.966 ( -3.541 3.867 3.712) 6.425 3.966 ( 3.700 3.904 3.712) 6.536 4.818 ( -2.699 -3.684 -0.508) 4.595 4.818 ( 2.561 -3.660 -0.508) 4.496 4.818 ( -2.561 3.660 -0.508) 4.496 4.818 ( 2.699 3.684 -0.508) 4.595 5.515 ( -0.390 -2.055 -0.607) 2.178 5.515 ( 0.120 -2.047 -0.607) 2.138 5.515 ( -0.120 2.047 -0.607) 2.138 5.515 ( 0.390 2.055 -0.607) 2.178 6.175 ( -1.958 -1.383 1.258) 2.707 6.175 ( 0.122 -0.979 1.258) 1.599 6.175 ( -0.122 0.979 1.258) 1.599 6.175 ( 1.958 1.383 1.258) 2.707 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 0.000 23.773) 23.773 0.959 ( 0.000 0.000 23.038) 23.038 1.379 ( 0.000 0.000 28.113) 28.113 1.673 ( 0.000 0.000 -16.024) 16.024 1.767 ( 0.000 0.000 -13.920) 13.920 2.111 ( 0.000 0.000 0.844) 0.844 2.464 ( 0.000 0.000 -1.058) 1.058 2.482 ( 0.000 0.000 1.637) 1.637 2.564 ( 0.000 0.000 2.834) 2.834 2.577 ( 0.000 0.000 0.566) 0.566 2.671 ( 0.000 0.000 4.691) 4.691 2.696 ( 0.000 0.000 -1.750) 1.750 2.749 ( 0.000 0.000 0.918) 0.918 2.842 ( 0.000 0.000 -14.708) 14.708 3.095 ( 0.000 0.000 4.972) 4.972 3.123 ( 0.000 0.000 9.692) 9.692 3.185 ( 0.000 0.000 -2.869) 2.869 3.186 ( 0.000 0.000 0.062) 0.062 3.274 ( 0.000 0.000 -2.207) 2.207 3.525 ( 0.000 0.000 -5.469) 5.469 3.645 ( 0.000 0.000 6.222) 6.222 3.887 ( 0.000 0.000 -7.668) 7.668 4.126 ( 0.000 0.000 -0.663) 0.663 4.161 ( 0.000 0.000 -2.722) 2.722 4.895 ( 0.000 0.000 1.589) 1.589 4.978 ( 0.000 0.000 4.022) 4.022 5.025 ( 0.000 0.000 -5.825) 5.825 5.174 ( 0.000 0.000 -5.526) 5.526 5.504 ( 0.000 0.000 0.089) 0.089 5.518 ( 0.000 0.000 -0.478) 0.478 5.748 ( 0.000 0.000 1.692) 1.692 5.748 ( 0.000 0.000 2.257) 2.257 5.893 ( 0.000 0.000 3.615) 3.615 6.027 ( 0.000 0.000 -3.041) 3.041 6.061 ( 0.000 0.000 4.389) 4.389 6.132 ( 0.000 0.000 0.521) 0.521 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 7.985 0.000 18.665) 20.301 1.103 ( 12.681 0.000 18.977) 22.824 1.522 ( 7.922 0.000 8.731) 11.789 1.733 ( 5.453 0.000 -14.669) 15.650 1.800 ( 7.146 0.000 1.183) 7.243 2.102 ( -2.431 0.000 4.809) 5.388 2.344 ( -8.163 0.000 0.778) 8.200 2.410 ( -7.215 0.000 -2.437) 7.615 2.504 ( -9.582 0.000 1.244) 9.663 2.606 ( -0.092 0.000 6.138) 6.138 2.632 ( 5.442 0.000 4.980) 7.376 2.740 ( -1.107 0.000 1.104) 1.563 2.763 ( 4.171 0.000 -0.720) 4.233 2.871 ( 2.467 0.000 -14.833) 15.037 3.095 ( 0.010 0.000 3.770) 3.770 3.108 ( -6.856 0.000 2.307) 7.233 3.174 ( -1.119 0.000 -0.070) 1.121 3.188 ( 0.496 0.000 0.823) 0.961 3.330 ( 5.782 0.000 -0.694) 5.824 3.405 ( -4.933 0.000 -4.079) 6.401 3.602 ( -6.444 0.000 2.632) 6.961 3.923 ( 1.148 0.000 -10.911) 10.971 4.029 ( -6.618 0.000 2.829) 7.197 4.121 ( -3.480 0.000 -2.550) 4.314 4.916 ( 0.448 0.000 1.511) 1.576 5.003 ( 4.209 0.000 -0.082) 4.210 5.069 ( 1.961 0.000 -4.525) 4.932 5.175 ( 0.016 0.000 -5.137) 5.137 5.514 ( 0.978 0.000 0.328) 1.032 5.535 ( 1.364 0.000 -0.482) 1.446 5.780 ( 3.386 0.000 3.096) 4.588 5.798 ( 3.804 0.000 1.772) 4.196 5.888 ( -0.429 0.000 3.154) 3.183 6.009 ( -1.690 0.000 -2.820) 3.288 6.053 ( -0.721 0.000 3.739) 3.808 6.073 ( -4.206 0.000 3.342) 5.372 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 16.941 0.000 10.852) 20.119 1.426 ( 17.108 0.000 12.295) 21.068 1.631 ( 4.633 0.000 -7.809) 9.080 1.875 ( 6.925 0.000 -10.409) 12.502 1.960 ( -8.090 0.000 7.804) 11.240 2.049 ( 5.550 0.000 8.354) 10.029 2.126 ( -11.819 0.000 1.473) 11.910 2.255 ( -7.578 0.000 -4.318) 8.722 2.346 ( 0.098 0.000 6.216) 6.217 2.610 ( -0.100 0.000 5.460) 5.461 2.717 ( -0.951 0.000 0.700) 1.181 2.745 ( 5.014 0.000 4.933) 7.034 2.830 ( 1.844 0.000 1.848) 2.611 2.854 ( -6.847 0.000 -7.166) 9.911 2.963 ( -1.669 0.000 3.514) 3.890 3.096 ( 0.157 0.000 1.159) 1.170 3.143 ( -1.713 0.000 -0.447) 1.770 3.237 ( -0.065 0.000 -0.028) 0.071 3.277 ( -1.935 0.000 2.764) 3.374 3.353 ( -9.794 0.000 1.541) 9.915 3.553 ( 6.545 0.000 -8.995) 11.124 3.836 ( -7.237 0.000 -7.153) 10.175 3.974 ( -0.255 0.000 -4.329) 4.336 4.041 ( -3.630 0.000 -3.719) 5.197 4.950 ( 2.698 0.000 0.018) 2.698 5.050 ( -0.623 0.000 -4.725) 4.766 5.113 ( 2.595 0.000 -1.331) 2.917 5.171 ( -0.426 0.000 -3.632) 3.657 5.541 ( 1.504 0.000 0.688) 1.654 5.563 ( 1.025 0.000 -0.116) 1.032 5.861 ( 3.728 0.000 4.339) 5.720 5.884 ( 0.333 0.000 1.656) 1.689 5.885 ( 3.847 0.000 3.001) 4.879 5.962 ( -2.640 0.000 -2.060) 3.349 6.003 ( -2.100 0.000 3.976) 4.496 6.033 ( -1.254 0.000 2.446) 2.748 ======================= Grid point 157 (52/96) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -14.353 0.000 7.781) 16.326 1.554 ( 14.353 0.000 7.781) 16.326 1.776 ( -15.469 0.000 6.466) 16.766 1.776 ( 15.469 0.000 6.466) 16.766 1.937 ( -8.786 0.000 -3.817) 9.580 1.937 ( 8.786 0.000 -3.817) 9.580 2.093 ( -7.598 0.000 -7.540) 10.704 2.093 ( 7.598 0.000 -7.540) 10.704 2.542 ( -9.144 0.000 6.883) 11.445 2.542 ( 9.144 0.000 6.883) 11.445 2.724 ( -3.161 0.000 0.913) 3.291 2.724 ( 3.161 0.000 0.913) 3.291 2.826 ( -2.322 0.000 4.180) 4.782 2.826 ( 2.322 0.000 4.180) 4.782 3.032 ( -9.144 0.000 7.482) 11.815 3.032 ( 9.144 0.000 7.482) 11.816 3.110 ( -1.289 0.000 -0.563) 1.407 3.110 ( 1.289 0.000 -0.563) 1.407 3.302 ( -1.044 0.000 -1.107) 1.521 3.302 ( 1.044 0.000 -1.107) 1.521 3.691 ( -6.575 0.000 -9.647) 11.675 3.691 ( 6.575 0.000 -9.648) 11.675 3.984 ( -1.607 0.000 -5.610) 5.836 3.984 ( 1.607 0.000 -5.610) 5.836 5.010 ( -2.741 0.000 -2.733) 3.871 5.010 ( 2.741 0.000 -2.733) 3.871 5.154 ( -1.327 0.000 -2.175) 2.547 5.154 ( 1.327 0.000 -2.175) 2.547 5.567 ( -0.687 0.000 0.577) 0.897 5.567 ( 0.687 0.000 0.577) 0.897 5.909 ( -2.074 0.000 -0.496) 2.132 5.909 ( 2.074 0.000 -0.496) 2.132 5.917 ( -1.217 0.000 5.568) 5.700 5.917 ( 1.217 0.000 5.568) 5.700 6.000 ( -1.632 0.000 1.414) 2.159 6.000 ( 1.632 0.000 1.414) 2.159 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 0.507 21.729) 21.735 0.995 ( 0.000 11.523 17.590) 21.028 1.614 ( 0.000 16.744 13.225) 21.337 1.674 ( 0.000 -0.065 -14.874) 14.874 1.775 ( 0.000 3.520 -4.239) 5.510 2.139 ( 0.000 1.635 2.000) 2.583 2.448 ( 0.000 -2.215 2.755) 3.535 2.470 ( 0.000 -3.272 1.144) 3.467 2.480 ( 0.000 -6.287 4.392) 7.669 2.600 ( 0.000 -2.592 1.012) 2.782 2.622 ( 0.000 2.733 -4.382) 5.164 2.778 ( 0.000 -0.730 -12.374) 12.396 2.791 ( 0.000 5.549 -1.689) 5.800 2.874 ( 0.000 5.496 -3.111) 6.315 3.091 ( 0.000 4.101 5.051) 6.506 3.211 ( 0.000 3.667 8.013) 8.813 3.249 ( 0.000 6.438 0.941) 6.506 3.309 ( 0.000 9.163 -0.405) 9.172 3.443 ( 0.000 11.288 -4.817) 12.272 3.501 ( 0.000 -1.615 -5.369) 5.606 3.621 ( 0.000 -1.806 4.968) 5.286 3.830 ( 0.000 -5.056 -8.345) 9.757 3.930 ( 0.000 -13.603 3.709) 14.099 4.082 ( 0.000 -6.261 -4.676) 7.815 4.901 ( 0.000 0.340 1.521) 1.558 4.980 ( 0.000 0.243 3.160) 3.169 4.995 ( 0.000 -2.814 -3.066) 4.162 5.133 ( 0.000 -3.501 -4.186) 5.457 5.537 ( 0.000 0.330 -0.586) 0.672 5.549 ( 0.000 1.495 -0.698) 1.650 5.707 ( 0.000 -3.036 1.959) 3.613 5.730 ( 0.000 -0.036 0.599) 0.600 5.961 ( 0.000 4.600 2.209) 5.103 6.012 ( 0.000 -2.188 2.121) 3.047 6.071 ( 0.000 1.665 0.083) 1.667 6.072 ( 0.000 -2.369 2.957) 3.789 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.17 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 8.728 7.370 15.259) 19.061 1.091 ( 10.873 3.374 17.668) 21.018 1.630 ( 0.270 5.656 -8.114) 9.894 1.743 ( 4.736 0.540 -13.304) 14.132 1.867 ( 10.708 9.527 13.664) 19.802 2.096 ( -4.533 -0.499 6.239) 7.729 2.362 ( -7.392 -0.128 2.428) 7.781 2.410 ( -4.913 -1.463 0.954) 5.215 2.474 ( -2.946 -3.756 -0.398) 4.790 2.580 ( -0.970 0.181 5.163) 5.256 2.656 ( 1.994 -0.370 -1.128) 2.321 2.726 ( -1.847 2.307 -1.335) 3.243 2.828 ( 0.563 2.050 -4.760) 5.213 2.863 ( 2.236 2.822 -10.117) 10.739 3.107 ( -0.115 3.103 2.769) 4.160 3.123 ( -6.214 2.145 6.280) 9.092 3.301 ( -5.617 7.949 -4.650) 10.787 3.329 ( 0.772 3.808 5.232) 6.517 3.370 ( 1.555 6.245 -5.256) 8.309 3.418 ( -2.953 3.076 -0.490) 4.292 3.603 ( -3.445 1.189 1.184) 3.832 3.861 ( -0.750 -6.961 -7.519) 10.274 3.920 ( 0.851 -6.667 1.692) 6.931 4.049 ( -2.674 -5.801 -3.782) 7.423 4.898 ( 0.062 -1.238 1.374) 1.850 4.975 ( 1.474 -1.176 0.802) 2.049 5.037 ( 1.544 -2.474 -2.697) 3.972 5.131 ( -0.295 -3.782 -3.930) 5.462 5.542 ( 0.449 -0.213 -0.125) 0.513 5.553 ( 0.351 0.404 -0.484) 0.722 5.753 ( 3.410 -1.704 1.422) 4.069 5.756 ( 2.694 -1.945 1.549) 3.666 5.967 ( 0.695 4.437 1.810) 4.842 6.005 ( -0.774 -0.562 2.238) 2.434 6.047 ( -1.749 -0.549 2.783) 3.332 6.076 ( 0.238 2.447 0.508) 2.510 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.33 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 14.850 7.260 9.290) 18.961 1.394 ( 16.394 -1.601 13.783) 21.477 1.658 ( 3.025 1.062 -8.719) 9.290 1.861 ( 4.918 -1.382 -8.251) 9.705 1.942 ( -9.470 -1.135 9.435) 13.416 2.082 ( 4.436 2.106 3.034) 5.773 2.142 ( -12.161 3.309 3.903) 13.193 2.302 ( -4.847 2.221 -3.361) 6.302 2.416 ( 1.818 4.692 5.037) 7.119 2.589 ( 0.750 -0.321 4.020) 4.101 2.664 ( -0.959 -2.743 1.331) 3.196 2.726 ( -0.080 -1.340 -2.164) 2.546 2.807 ( 0.225 -0.050 -0.447) 0.504 2.928 ( -1.708 4.616 -5.752) 7.570 2.992 ( -2.366 1.780 6.889) 7.498 3.091 ( -1.263 -0.448 -1.212) 1.807 3.167 ( -2.415 3.440 -2.194) 4.741 3.263 ( -7.462 1.271 5.475) 9.342 3.388 ( -0.210 8.398 2.327) 8.717 3.436 ( -1.302 4.303 -1.154) 4.642 3.555 ( 3.225 3.134 -6.312) 7.750 3.786 ( -5.216 -4.220 -4.829) 8.267 3.947 ( 0.924 -2.418 -4.444) 5.143 3.999 ( -1.884 -3.496 -3.677) 5.412 4.922 ( 2.034 -2.416 -0.512) 3.200 4.998 ( -0.207 -3.456 -2.595) 4.327 5.061 ( 1.358 -3.184 -1.157) 3.650 5.119 ( -0.879 -4.232 -2.763) 5.130 5.552 ( 0.440 -0.991 0.402) 1.156 5.560 ( 0.182 -1.343 -0.002) 1.355 5.808 ( 2.568 -2.037 2.182) 3.938 5.835 ( 2.932 -4.357 0.959) 5.338 5.977 ( -0.504 2.894 4.257) 5.172 5.991 ( -0.039 4.600 1.592) 4.868 6.026 ( 0.421 2.526 1.459) 2.948 6.075 ( -0.419 3.589 0.047) 3.614 ======================= Grid point 164 (56/96) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -10.823 2.725 8.041) 13.756 1.581 ( 10.823 2.725 8.041) 13.756 1.743 ( -11.498 -3.610 7.315) 14.097 1.743 ( 11.497 -3.610 7.315) 14.097 1.908 ( -5.051 -0.332 -2.799) 5.785 1.908 ( 5.051 -0.332 -2.799) 5.784 2.177 ( -6.125 5.181 -7.986) 11.319 2.177 ( 6.125 5.181 -7.986) 11.319 2.544 ( -5.726 0.228 4.465) 7.265 2.544 ( 5.727 0.228 4.465) 7.265 2.685 ( -3.268 -2.496 -0.794) 4.188 2.685 ( 3.268 -2.496 -0.794) 4.188 2.846 ( -3.191 3.451 3.383) 5.791 2.846 ( 3.191 3.451 3.383) 5.791 3.046 ( -6.692 0.702 6.556) 9.395 3.046 ( 6.692 0.702 6.556) 9.394 3.139 ( -0.935 1.819 -1.258) 2.402 3.139 ( 0.935 1.819 -1.259) 2.402 3.401 ( -1.339 7.647 0.839) 7.808 3.401 ( 1.339 7.647 0.839) 7.808 3.666 ( -6.021 -1.380 -7.752) 9.912 3.666 ( 6.021 -1.380 -7.753) 9.913 3.967 ( -1.224 -1.527 -4.726) 5.115 3.967 ( 1.224 -1.527 -4.726) 5.115 4.969 ( -2.152 -3.432 -2.754) 4.898 4.969 ( 2.152 -3.432 -2.754) 4.898 5.094 ( -1.486 -4.182 -1.158) 4.587 5.094 ( 1.486 -4.182 -1.158) 4.587 5.559 ( -0.216 -1.675 0.403) 1.736 5.559 ( 0.216 -1.675 0.403) 1.736 5.851 ( -1.207 -4.274 1.500) 4.688 5.851 ( 1.207 -4.274 1.500) 4.688 5.979 ( -0.768 4.755 3.860) 6.172 5.979 ( 0.768 4.755 3.860) 6.172 6.055 ( -1.501 4.116 -0.149) 4.383 6.055 ( 1.501 4.116 -0.149) 4.383 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.000 12.455 11.174) 16.733 1.290 ( 0.000 16.300 7.326) 17.870 1.678 ( 0.000 1.017 -11.739) 11.783 1.766 ( 0.000 2.886 -11.663) 12.015 2.071 ( 0.000 17.297 12.259) 21.200 2.125 ( 0.000 -3.234 3.215) 4.560 2.336 ( 0.000 -7.086 3.414) 7.866 2.408 ( 0.000 -0.395 3.408) 3.431 2.447 ( 0.000 2.623 7.424) 7.874 2.541 ( 0.000 -1.974 -3.471) 3.993 2.711 ( 0.000 4.871 0.388) 4.887 2.818 ( 0.000 3.525 -8.245) 8.966 2.852 ( 0.000 0.413 -4.210) 4.230 2.931 ( 0.000 0.188 -5.702) 5.705 3.138 ( 0.000 0.630 4.218) 4.265 3.293 ( 0.000 0.446 6.693) 6.708 3.345 ( 0.000 -1.922 2.046) 2.808 3.434 ( 0.000 5.849 1.622) 6.070 3.598 ( 0.000 10.637 -3.850) 11.312 3.603 ( 0.000 6.780 -0.752) 6.821 3.636 ( 0.000 1.280 2.680) 2.969 3.702 ( 0.000 -5.917 3.181) 6.718 3.721 ( 0.000 -4.603 -9.446) 10.508 3.962 ( 0.000 -4.442 -7.046) 8.329 4.898 ( 0.000 -0.755 1.222) 1.436 4.926 ( 0.000 -3.444 0.727) 3.520 4.988 ( 0.000 0.373 1.181) 1.239 5.046 ( 0.000 -4.944 -1.790) 5.258 5.519 ( 0.000 -0.946 -2.364) 2.546 5.532 ( 0.000 -2.732 -2.188) 3.500 5.661 ( 0.000 -1.555 3.155) 3.517 5.727 ( 0.000 -0.908 -0.165) 0.923 5.960 ( 0.000 -2.514 3.134) 4.018 6.016 ( 0.000 0.362 -0.317) 0.481 6.099 ( 0.000 4.257 1.886) 4.656 6.111 ( 0.000 2.038 0.959) 2.252 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.17 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 9.119 9.332 11.897) 17.657 1.338 ( 4.945 16.047 6.936) 18.168 1.701 ( 0.095 2.784 -10.960) 11.308 1.750 ( 1.094 0.568 -9.972) 10.048 2.050 ( -3.667 -1.424 6.119) 7.274 2.137 ( 1.220 9.376 4.472) 10.459 2.322 ( -1.536 -5.788 3.126) 6.755 2.374 ( -3.325 -0.332 2.425) 4.128 2.440 ( 1.211 4.781 7.385) 8.880 2.587 ( 0.583 -0.228 0.572) 0.848 2.652 ( -1.669 1.249 1.654) 2.661 2.767 ( -3.781 0.511 -5.406) 6.617 2.883 ( 1.990 3.757 -5.208) 6.723 2.955 ( 0.878 3.719 -6.854) 7.847 3.121 ( -7.413 -2.300 2.135) 8.050 3.157 ( -0.827 0.611 2.851) 3.031 3.329 ( -6.590 -1.625 6.358) 9.300 3.428 ( -1.373 4.126 -0.787) 4.419 3.491 ( -7.286 4.661 -5.660) 10.337 3.560 ( 0.912 8.144 2.065) 8.451 3.697 ( 1.009 -6.433 2.024) 6.819 3.701 ( 2.157 7.836 -1.186) 8.214 3.820 ( 4.782 -3.451 -4.693) 7.537 3.944 ( -1.262 -3.233 -5.421) 6.437 4.876 ( -0.827 -1.052 1.458) 1.979 4.946 ( 0.456 -2.488 -0.693) 2.622 4.999 ( 0.782 -0.800 0.399) 1.188 5.040 ( -0.493 -4.984 -1.596) 5.256 5.509 ( -0.636 -2.003 -1.188) 2.414 5.525 ( -0.667 -2.453 -1.724) 3.071 5.690 ( 2.174 -3.240 2.467) 4.616 5.735 ( 0.725 -1.844 0.210) 1.993 5.981 ( 2.067 -0.623 3.024) 3.716 6.030 ( 1.293 1.065 -0.164) 1.683 6.099 ( 0.222 4.495 1.752) 4.830 6.129 ( 1.238 2.478 0.669) 2.849 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 12.783 2.883 13.953) 19.142 1.496 ( 9.446 12.600 5.339) 16.628 1.672 ( -1.034 0.927 -5.249) 5.430 1.817 ( 2.238 -2.031 -3.976) 4.994 1.943 ( -5.917 1.178 5.289) 8.024 2.110 ( -4.408 1.974 -0.929) 4.918 2.239 ( -6.095 2.586 -3.691) 7.580 2.302 ( -1.709 -1.103 -0.408) 2.075 2.477 ( 1.832 2.298 6.249) 6.906 2.583 ( 1.512 -1.421 1.959) 2.854 2.656 ( -3.123 1.181 -1.764) 3.776 2.713 ( -1.775 -0.349 -4.176) 4.551 2.863 ( 0.680 5.471 -0.292) 5.521 2.972 ( -1.139 -1.105 6.999) 7.177 3.046 ( 3.068 3.431 -7.356) 8.677 3.109 ( -6.131 1.851 2.187) 6.768 3.196 ( -3.320 -0.505 3.119) 4.583 3.337 ( -7.328 5.398 -0.770) 9.134 3.423 ( 1.032 -1.059 -3.330) 3.643 3.541 ( -2.817 3.220 -1.013) 4.396 3.715 ( 0.590 5.920 1.367) 6.104 3.725 ( 0.286 3.509 0.184) 3.525 3.898 ( 2.783 -1.787 -3.993) 5.185 3.935 ( 0.350 -1.605 -3.663) 4.014 4.872 ( 0.463 -2.192 0.019) 2.241 4.933 ( -1.579 -3.285 -2.070) 4.192 5.013 ( 0.568 -1.625 -0.310) 1.749 5.030 ( -0.429 -4.355 -1.085) 4.508 5.501 ( -0.116 -3.017 -0.032) 3.019 5.510 ( -0.586 -2.845 -0.619) 2.970 5.731 ( 1.542 -5.281 1.740) 5.770 5.750 ( 0.497 -3.718 0.831) 3.842 6.036 ( 2.676 2.046 2.827) 4.398 6.064 ( 1.660 3.476 1.281) 4.059 6.108 ( 0.743 4.153 0.525) 4.251 6.148 ( 0.282 3.137 0.082) 3.151 ======================= Grid point 171 (60/96) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -4.758 -1.674 10.372) 11.534 1.611 ( 4.758 -1.674 10.372) 11.534 1.720 ( -9.417 4.139 3.642) 10.913 1.720 ( 9.418 4.139 3.642) 10.913 1.943 ( -7.219 3.853 -0.890) 8.231 1.943 ( 7.219 3.853 -0.890) 8.231 2.246 ( -3.720 1.438 -8.883) 9.737 2.246 ( 3.720 1.438 -8.883) 9.738 2.534 ( -4.444 -1.228 1.403) 4.819 2.534 ( 4.444 -1.228 1.403) 4.819 2.652 ( -3.419 -0.653 -1.850) 3.941 2.652 ( 3.419 -0.653 -1.850) 3.942 2.939 ( -4.940 1.997 2.811) 6.024 2.939 ( 4.940 1.997 2.811) 6.024 3.065 ( -5.541 2.478 4.422) 7.510 3.065 ( 5.541 2.478 4.422) 7.510 3.194 ( -5.555 4.196 -1.367) 7.095 3.194 ( 5.555 4.196 -1.367) 7.095 3.473 ( -3.251 -0.878 -3.171) 4.625 3.473 ( 3.251 -0.878 -3.172) 4.626 3.723 ( -0.428 6.908 0.679) 6.955 3.723 ( 0.428 6.909 0.679) 6.955 3.935 ( -0.737 -1.053 -3.511) 3.739 3.935 ( 0.737 -1.053 -3.511) 3.739 4.895 ( -1.691 -3.514 -1.617) 4.222 4.895 ( 1.691 -3.514 -1.617) 4.222 5.022 ( -0.342 -2.945 -0.724) 3.051 5.022 ( 0.342 -2.945 -0.724) 3.051 5.502 ( -0.218 -3.225 0.124) 3.234 5.502 ( 0.218 -3.225 0.124) 3.234 5.751 ( -0.419 -5.184 1.234) 5.346 5.751 ( 0.419 -5.184 1.234) 5.346 6.074 ( -0.833 4.062 2.862) 5.038 6.074 ( 0.833 4.062 2.862) 5.038 6.135 ( -1.393 3.414 -0.574) 3.732 6.135 ( 1.393 3.414 -0.574) 3.732 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.000 17.706 2.263) 17.850 1.620 ( 0.000 15.346 0.292) 15.349 1.733 ( 0.000 4.369 -7.466) 8.650 1.815 ( 0.000 1.733 -6.458) 6.686 2.045 ( 0.000 -3.648 3.733) 5.219 2.211 ( 0.000 -4.849 3.780) 6.149 2.223 ( 0.000 0.172 -1.993) 2.001 2.505 ( 0.000 -1.041 -10.691) 10.742 2.546 ( 0.000 6.640 11.123) 12.954 2.568 ( 0.000 11.070 12.205) 16.478 2.771 ( 0.000 -2.790 4.433) 5.238 2.850 ( 0.000 -2.242 -2.170) 3.121 2.856 ( 0.000 3.951 -2.474) 4.661 2.914 ( 0.000 -0.454 -6.448) 6.464 3.113 ( 0.000 -3.131 0.705) 3.209 3.278 ( 0.000 -2.946 1.098) 3.144 3.283 ( 0.000 2.204 3.711) 4.316 3.513 ( 0.000 -0.375 -3.526) 3.545 3.525 ( 0.000 -5.836 6.439) 8.690 3.683 ( 0.000 1.339 -8.254) 8.362 3.718 ( 0.000 2.371 -1.286) 2.697 3.720 ( 0.000 -0.032 -2.356) 2.357 3.815 ( 0.000 10.593 3.250) 11.081 3.973 ( 0.000 5.854 -5.167) 7.808 4.869 ( 0.000 -2.192 1.188) 2.493 4.873 ( 0.000 -1.595 0.929) 1.846 4.940 ( 0.000 -4.928 0.946) 5.018 4.982 ( 0.000 -1.147 -0.898) 1.457 5.478 ( 0.000 -2.081 -1.987) 2.877 5.511 ( 0.000 -0.121 -4.128) 4.129 5.632 ( 0.000 -1.165 2.862) 3.090 5.696 ( 0.000 -1.887 -0.438) 1.937 5.916 ( 0.000 -1.794 2.114) 2.772 6.001 ( 0.000 -1.645 -2.138) 2.698 6.151 ( 0.000 1.877 2.958) 3.503 6.180 ( 0.000 3.110 1.308) 3.374 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 3.188 14.316 5.213) 15.565 1.669 ( 4.013 14.867 0.332) 15.403 1.766 ( 3.222 4.495 -6.868) 8.818 1.780 ( -3.192 2.168 -5.249) 6.514 1.996 ( -3.219 -2.343 2.681) 4.800 2.210 ( 0.029 -4.418 4.877) 6.580 2.236 ( -0.364 1.250 -5.762) 5.907 2.399 ( -5.415 3.229 3.911) 7.419 2.530 ( -1.071 -0.415 1.654) 2.014 2.656 ( -0.153 6.167 4.599) 7.694 2.682 ( -2.098 0.769 6.023) 6.424 2.768 ( -3.952 1.125 -6.713) 7.870 2.881 ( -2.019 -4.592 4.106) 6.483 2.988 ( 5.223 -0.518 -4.800) 7.113 3.101 ( -0.915 1.859 -3.832) 4.356 3.188 ( -3.649 3.509 -0.166) 5.065 3.275 ( -5.576 -2.918 6.473) 9.028 3.467 ( -3.178 -2.685 -1.635) 4.470 3.493 ( -1.862 -1.500 -0.930) 2.566 3.641 ( -4.352 0.035 -2.625) 5.082 3.692 ( 1.173 3.013 0.101) 3.235 3.791 ( 4.719 1.102 -3.510) 5.984 3.863 ( 2.456 7.672 2.102) 8.325 3.980 ( 0.605 6.304 -3.421) 7.198 4.855 ( -0.895 -0.906 1.595) 2.041 4.889 ( 0.186 -2.743 0.528) 2.800 4.931 ( -0.325 -5.441 0.549) 5.478 4.980 ( -0.141 -1.593 -1.460) 2.166 5.464 ( -0.927 -1.702 -1.363) 2.369 5.500 ( -1.031 -0.258 -3.384) 3.547 5.628 ( -0.181 -2.522 2.336) 3.442 5.687 ( -0.680 -2.581 -0.448) 2.706 5.964 ( 4.171 -0.925 2.253) 4.830 6.039 ( 3.314 -0.424 -1.454) 3.644 6.167 ( 1.188 2.061 2.236) 3.265 6.185 ( 0.491 2.946 1.331) 3.270 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 5.089 6.904 9.691) 12.942 1.693 ( -4.614 1.732 0.155) 4.931 1.751 ( 3.489 9.108 -2.965) 10.194 1.835 ( 1.676 4.694 6.284) 8.021 1.987 ( 3.159 4.252 -5.722) 7.797 2.166 ( -3.626 2.131 -3.678) 5.587 2.219 ( -1.096 -0.750 1.626) 2.100 2.312 ( -3.134 1.118 1.048) 3.489 2.499 ( -1.872 -2.292 -0.298) 2.975 2.569 ( -1.554 2.075 1.992) 3.269 2.682 ( -4.856 0.528 -4.038) 6.337 2.705 ( -2.059 0.050 -3.144) 3.758 2.833 ( -0.095 -6.079 6.515) 8.911 3.011 ( -2.940 -0.798 -1.908) 3.595 3.104 ( -2.695 0.604 -3.697) 4.615 3.135 ( -0.495 4.446 3.803) 5.871 3.194 ( 2.347 1.074 -1.139) 2.821 3.378 ( -4.419 -1.291 1.280) 4.778 3.458 ( -1.445 1.635 -3.669) 4.269 3.546 ( -4.462 0.065 -3.723) 5.811 3.761 ( 4.548 2.158 4.029) 6.448 3.884 ( 0.822 6.754 0.964) 6.872 3.887 ( 2.972 1.493 -1.042) 3.485 3.987 ( -0.305 5.817 -1.916) 6.132 4.831 ( -0.986 -2.080 1.391) 2.690 4.867 ( -1.927 -2.894 0.097) 3.478 4.938 ( 0.796 -4.581 -0.297) 4.659 4.975 ( -0.488 -2.567 -1.775) 3.159 5.451 ( -0.296 -1.378 -0.669) 1.560 5.474 ( -1.296 -0.703 -1.919) 2.420 5.632 ( 0.631 -4.217 1.541) 4.534 5.672 ( -0.842 -3.780 -0.140) 3.875 6.063 ( 4.664 0.789 2.301) 5.260 6.118 ( 3.670 1.473 -0.009) 3.955 6.178 ( -0.264 2.671 1.144) 2.917 6.199 ( 0.437 2.023 0.957) 2.280 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -4.341 1.660 7.264) 8.623 1.600 ( 4.341 1.659 7.264) 8.623 1.822 ( -2.803 4.219 3.099) 5.938 1.822 ( 2.804 4.219 3.099) 5.938 2.067 ( -4.691 7.821 -0.919) 9.166 2.067 ( 4.691 7.821 -0.919) 9.166 2.255 ( -3.770 0.101 -4.002) 5.499 2.255 ( 3.770 0.101 -4.002) 5.499 2.513 ( -4.329 -0.501 -5.642) 7.129 2.513 ( 4.329 -0.501 -5.641) 7.128 2.638 ( -3.119 -1.185 1.146) 3.528 2.638 ( 3.119 -1.185 1.146) 3.528 2.904 ( -5.818 -3.370 4.216) 7.936 2.904 ( 5.818 -3.370 4.216) 7.936 3.102 ( -2.850 -0.236 -3.988) 4.908 3.102 ( 2.850 -0.236 -3.988) 4.908 3.287 ( -4.753 3.335 1.980) 6.134 3.287 ( 4.753 3.335 1.980) 6.134 3.468 ( -2.592 0.952 -3.877) 4.760 3.468 ( 2.592 0.953 -3.877) 4.760 3.846 ( -3.200 4.450 4.099) 6.844 3.846 ( 3.200 4.450 4.099) 6.844 3.958 ( -2.501 3.660 -2.086) 4.899 3.958 ( 2.501 3.660 -2.086) 4.899 4.831 ( -1.101 -2.724 0.513) 2.982 4.831 ( 1.101 -2.724 0.513) 2.982 4.958 ( -1.018 -3.653 -1.232) 3.987 4.958 ( 1.018 -3.653 -1.232) 3.987 5.453 ( -0.577 -1.203 -0.886) 1.601 5.453 ( 0.577 -1.203 -0.886) 1.601 5.651 ( -1.068 -4.479 0.658) 4.651 5.651 ( 1.068 -4.479 0.658) 4.651 6.140 ( -2.366 2.437 2.432) 4.177 6.140 ( 2.366 2.437 2.432) 4.177 6.187 ( -1.552 1.710 -0.241) 2.322 6.187 ( 1.552 1.710 -0.241) 2.322 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 13.292 -1.773) 13.409 1.788 ( 0.000 2.347 -0.820) 2.486 1.834 ( 0.000 0.805 -3.004) 3.110 1.927 ( 0.000 9.669 -10.417) 14.213 2.009 ( 0.000 2.773 6.910) 7.445 2.163 ( 0.000 0.862 4.485) 4.567 2.207 ( 0.000 -1.507 -0.746) 1.681 2.479 ( 0.000 -0.368 -11.761) 11.767 2.575 ( 0.000 -10.476 1.820) 10.633 2.669 ( 0.000 0.605 7.079) 7.105 2.768 ( 0.000 -0.523 1.610) 1.693 2.779 ( 0.000 4.841 10.211) 11.300 2.912 ( 0.000 -0.185 -1.448) 1.460 2.948 ( 0.000 1.833 8.596) 8.790 3.103 ( 0.000 4.053 -5.112) 6.524 3.237 ( 0.000 -1.210 4.032) 4.210 3.330 ( 0.000 -0.716 4.358) 4.416 3.437 ( 0.000 -5.860 -7.156) 9.249 3.472 ( 0.000 2.499 -3.836) 4.578 3.650 ( 0.000 -3.742 -10.449) 11.099 3.752 ( 0.000 1.520 -0.041) 1.520 3.758 ( 0.000 2.638 -1.487) 3.028 4.009 ( 0.000 7.732 3.439) 8.462 4.087 ( 0.000 3.771 -1.130) 3.936 4.817 ( 0.000 -2.677 1.765) 3.207 4.835 ( 0.000 -2.106 2.202) 3.047 4.888 ( 0.000 0.083 1.006) 1.010 4.948 ( 0.000 -1.863 -2.445) 3.074 5.454 ( 0.000 -0.261 -1.164) 1.193 5.500 ( 0.000 -1.183 -3.668) 3.854 5.622 ( 0.000 0.259 1.017) 1.050 5.659 ( 0.000 -1.505 -1.018) 1.817 5.892 ( 0.000 -0.314 0.386) 0.497 5.956 ( 0.000 -2.587 -2.479) 3.584 6.187 ( 0.000 1.627 3.612) 3.961 6.218 ( 0.000 0.703 1.828) 1.958 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -2.649 8.812 2.057) 9.428 1.800 ( -1.952 -0.598 -1.903) 2.791 1.822 ( 0.955 5.721 -3.041) 6.549 1.971 ( 0.239 -0.432 -5.708) 5.729 2.006 ( 3.672 13.195 0.618) 13.710 2.174 ( 0.797 2.037 6.232) 6.605 2.245 ( 2.679 -0.467 -2.770) 3.882 2.435 ( -3.540 0.170 -7.569) 8.357 2.545 ( -8.674 -1.276 5.515) 10.358 2.588 ( -0.420 -3.127 6.340) 7.081 2.680 ( -0.362 -4.847 0.312) 4.870 2.767 ( -5.979 -4.716 6.382) 9.936 2.883 ( -5.331 6.959 -0.298) 8.772 2.992 ( 5.036 1.644 -1.281) 5.450 3.145 ( 0.961 1.864 -2.923) 3.597 3.225 ( -2.070 -0.755 5.620) 6.037 3.270 ( -3.940 1.778 -1.855) 4.704 3.364 ( -3.099 -6.393 -0.812) 7.151 3.481 ( -1.502 1.177 -2.434) 3.093 3.602 ( -3.320 -3.134 -9.051) 10.137 3.759 ( 2.129 3.613 0.467) 4.220 3.824 ( 4.206 1.222 -1.827) 4.746 4.023 ( 0.862 7.038 3.221) 7.788 4.097 ( 0.593 3.834 -0.591) 3.925 4.822 ( -1.156 -3.041 2.971) 4.406 4.833 ( 0.555 -2.561 1.278) 2.915 4.864 ( -1.494 0.033 0.378) 1.542 4.936 ( -0.971 -2.389 -2.832) 3.831 5.452 ( -0.041 0.401 -1.049) 1.124 5.494 ( -0.611 -0.625 -3.319) 3.432 5.596 ( -2.000 -0.581 1.038) 2.327 5.637 ( -1.864 -2.217 -0.804) 3.006 5.953 ( 5.253 0.097 0.813) 5.317 6.013 ( 4.841 -1.940 -1.894) 5.549 6.203 ( 1.269 1.540 3.058) 3.652 6.225 ( 0.496 0.933 1.818) 2.102 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.009 5.632 5.040) 7.558 1.751 ( -2.863 2.990 -1.406) 4.372 1.825 ( -0.241 1.376 2.785) 3.116 1.930 ( -2.770 1.237 -0.764) 3.128 2.152 ( 7.512 9.431 -6.956) 13.920 2.182 ( 0.892 3.556 4.671) 5.938 2.290 ( 0.931 4.781 -3.804) 6.181 2.341 ( -5.005 2.482 5.488) 7.831 2.422 ( -1.265 -4.259 -1.472) 4.680 2.582 ( -1.278 -2.016 5.729) 6.206 2.654 ( -5.390 -5.871 1.350) 8.084 2.657 ( -2.264 -5.032 -1.154) 5.637 2.795 ( -0.746 5.558 -3.619) 6.674 2.990 ( -4.030 0.475 -4.696) 6.207 3.070 ( -5.040 -2.501 0.070) 5.627 3.162 ( -5.322 -1.316 -6.719) 8.672 3.264 ( 3.888 2.500 2.220) 5.127 3.351 ( 0.592 -1.281 2.676) 3.025 3.437 ( -1.643 -1.033 -1.653) 2.549 3.531 ( -3.522 -2.421 -5.899) 7.284 3.836 ( 5.025 4.816 3.352) 7.725 3.924 ( 5.057 1.534 -0.865) 5.355 4.021 ( -1.490 5.967 3.570) 7.112 4.093 ( -1.402 3.493 0.338) 3.779 4.786 ( -1.073 -1.830 2.169) 3.035 4.829 ( -1.717 -1.259 0.149) 2.134 4.852 ( 0.710 -3.159 0.203) 3.244 4.912 ( -1.485 -3.241 -2.495) 4.351 5.453 ( 0.056 1.393 -1.009) 1.720 5.475 ( -1.119 0.567 -2.096) 2.443 5.564 ( -0.680 -2.454 0.806) 2.671 5.598 ( -1.667 -3.445 -0.544) 3.866 6.078 ( 5.950 0.875 1.440) 6.184 6.123 ( 5.073 -0.708 -0.593) 5.156 6.220 ( -0.310 1.434 2.027) 2.502 6.230 ( -0.153 0.966 1.629) 1.900 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -3.573 5.155 3.902) 7.386 1.674 ( 3.573 5.155 3.902) 7.386 1.859 ( -3.385 -1.067 1.857) 4.006 1.859 ( 3.385 -1.067 1.857) 4.006 2.219 ( -3.566 6.173 -0.552) 7.151 2.219 ( 3.566 6.173 -0.552) 7.151 2.290 ( -3.394 4.161 2.679) 6.001 2.290 ( 3.394 4.161 2.679) 6.001 2.496 ( -7.947 -1.812 -6.781) 10.603 2.496 ( 7.947 -1.812 -6.781) 10.603 2.594 ( -2.782 -3.581 2.159) 5.022 2.594 ( 2.782 -3.581 2.159) 5.023 2.871 ( -6.177 1.567 -0.310) 6.380 2.871 ( 6.177 1.567 -0.310) 6.380 3.059 ( -3.493 -3.710 -5.487) 7.488 3.059 ( 3.493 -3.710 -5.487) 7.488 3.333 ( -2.336 2.049 0.345) 3.127 3.333 ( 2.336 2.050 0.345) 3.127 3.457 ( -3.200 -2.590 -2.357) 4.743 3.457 ( 3.200 -2.590 -2.357) 4.743 3.944 ( -4.586 5.326 4.398) 8.291 3.944 ( 4.586 5.326 4.398) 8.291 4.033 ( -4.056 2.403 0.421) 4.733 4.033 ( 4.056 2.403 0.421) 4.733 4.792 ( -1.419 -0.790 1.000) 1.908 4.792 ( 1.419 -0.790 1.000) 1.908 4.876 ( -1.640 -4.070 -1.538) 4.650 4.876 ( 1.640 -4.070 -1.538) 4.650 5.457 ( -0.478 1.409 -1.226) 1.928 5.457 ( 0.478 1.409 -1.226) 1.928 5.570 ( -1.011 -3.622 0.098) 3.762 5.570 ( 1.011 -3.622 0.098) 3.762 6.178 ( -3.265 1.452 1.977) 4.083 6.178 ( 3.265 1.452 1.977) 4.083 6.206 ( -2.303 0.234 0.425) 2.354 6.206 ( 2.303 0.234 0.425) 2.354 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 0.000 -0.024 0.152) 0.154 1.807 ( 0.000 0.024 0.152) 0.154 1.926 ( 0.000 -4.410 -6.399) 7.772 1.926 ( 0.000 4.410 -6.399) 7.772 2.152 ( 0.000 -4.058 2.476) 4.754 2.152 ( 0.000 4.058 2.476) 4.754 2.311 ( 0.000 -13.137 1.805) 13.260 2.311 ( 0.000 13.137 1.805) 13.260 2.550 ( 0.000 -6.478 -6.433) 9.130 2.550 ( 0.000 6.478 -6.433) 9.130 2.832 ( 0.000 -0.531 11.839) 11.851 2.832 ( 0.000 0.532 11.839) 11.851 2.925 ( 0.000 -2.284 2.972) 3.748 2.925 ( 0.000 2.284 2.972) 3.748 3.209 ( 0.000 -3.095 4.292) 5.291 3.209 ( 0.000 3.095 4.292) 5.291 3.321 ( 0.000 -3.287 -5.133) 6.095 3.321 ( 0.000 3.287 -5.133) 6.095 3.564 ( 0.000 -4.749 -9.817) 10.905 3.564 ( 0.000 4.749 -9.817) 10.905 3.779 ( 0.000 -0.582 -0.734) 0.937 3.779 ( 0.000 0.582 -0.734) 0.937 4.108 ( 0.000 -1.818 1.344) 2.261 4.108 ( 0.000 1.818 1.344) 2.261 4.798 ( 0.000 -0.923 3.258) 3.386 4.798 ( 0.000 0.923 3.258) 3.386 4.912 ( 0.000 -1.694 -1.375) 2.182 4.912 ( 0.000 1.694 -1.375) 2.182 5.468 ( 0.000 -1.529 -2.077) 2.579 5.468 ( 0.000 1.529 -2.077) 2.579 5.636 ( 0.000 -0.900 -0.641) 1.104 5.636 ( 0.000 0.900 -0.641) 1.105 5.908 ( 0.000 -1.779 -1.474) 2.311 5.908 ( 0.000 1.779 -1.474) 2.311 6.214 ( 0.000 -0.943 2.904) 3.054 6.214 ( 0.000 0.943 2.904) 3.054 ======================= Grid point 191 (70/96) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -2.811 -2.607 1.098) 3.988 1.766 ( -2.811 2.607 1.098) 3.988 1.932 ( -0.177 -3.565 -5.386) 6.461 1.932 ( -0.177 3.565 -5.386) 6.461 2.190 ( 3.429 -4.705 1.732) 6.075 2.190 ( 3.429 4.705 1.732) 6.075 2.330 ( 0.880 -10.968 0.714) 11.027 2.330 ( 0.880 10.969 0.714) 11.027 2.529 ( -1.684 -6.532 -3.817) 7.750 2.529 ( -1.684 6.532 -3.817) 7.750 2.674 ( -8.205 -4.628 9.111) 13.105 2.674 ( -8.205 4.628 9.111) 13.105 2.993 ( -0.393 -2.993 -1.017) 3.186 2.993 ( -0.393 2.993 -1.017) 3.186 3.207 ( 0.173 -4.277 3.496) 5.527 3.207 ( 0.173 4.277 3.496) 5.527 3.264 ( -3.743 -0.460 -2.036) 4.286 3.264 ( -3.743 0.460 -2.036) 4.286 3.536 ( -2.551 -3.255 -7.758) 8.792 3.536 ( -2.551 3.255 -7.758) 8.792 3.819 ( 3.609 -1.858 -0.592) 4.102 3.819 ( 3.609 1.858 -0.592) 4.102 4.118 ( 0.546 -1.911 1.530) 2.508 4.118 ( 0.546 1.911 1.530) 2.508 4.794 ( -0.597 -0.664 2.913) 3.046 4.794 ( -0.597 0.664 2.913) 3.046 4.890 ( -1.550 -2.050 -1.616) 3.035 4.890 ( -1.550 2.050 -1.616) 3.035 5.472 ( 0.385 -1.337 -1.888) 2.345 5.472 ( 0.385 1.337 -1.888) 2.345 5.602 ( -2.768 -1.111 -0.387) 3.008 5.602 ( -2.768 1.111 -0.387) 3.008 5.972 ( 5.504 -1.711 -0.947) 5.841 5.972 ( 5.504 1.711 -0.947) 5.841 6.227 ( 0.937 -0.662 2.646) 2.884 6.227 ( 0.937 0.662 2.646) 2.884 ======================= Grid point 193 (71/96) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 0.241 -3.817 2.368) 4.498 1.732 ( 0.241 3.817 2.368) 4.498 1.891 ( -4.087 -3.823 -1.795) 5.877 1.891 ( -4.087 3.823 -1.795) 5.877 2.281 ( 4.522 -4.327 1.440) 6.422 2.281 ( 4.522 4.327 1.440) 6.422 2.320 ( -0.859 -6.720 0.305) 6.782 2.320 ( -0.859 6.721 0.305) 6.782 2.487 ( -2.356 -9.053 0.750) 9.385 2.487 ( -2.356 9.053 0.750) 9.385 2.569 ( -2.370 -2.805 3.527) 5.092 2.569 ( -2.370 2.805 3.527) 5.092 2.933 ( -2.498 -6.343 -7.134) 9.868 2.933 ( -2.497 6.343 -7.134) 9.868 3.098 ( -7.526 -4.401 -3.142) 9.267 3.098 ( -7.526 4.401 -3.142) 9.267 3.304 ( 4.058 -2.417 3.603) 5.941 3.304 ( 4.058 2.417 3.603) 5.941 3.468 ( -3.685 -3.075 -4.636) 6.672 3.468 ( -3.685 3.075 -4.636) 6.672 3.917 ( 5.510 -2.442 1.285) 6.163 3.917 ( 5.510 2.442 1.285) 6.163 4.108 ( -1.954 -2.070 2.512) 3.797 4.108 ( -1.954 2.070 2.513) 3.797 4.781 ( 0.022 -1.603 0.896) 1.837 4.781 ( 0.022 1.603 0.896) 1.837 4.856 ( -1.980 -2.029 -1.035) 3.018 4.856 ( -1.980 2.029 -1.035) 3.018 5.483 ( 0.647 -0.493 -1.244) 1.487 5.483 ( 0.647 0.493 -1.244) 1.487 5.543 ( -2.544 -1.127 -0.355) 2.805 5.543 ( -2.544 1.126 -0.355) 2.805 6.100 ( 6.009 -1.295 0.198) 6.150 6.100 ( 6.009 1.295 0.198) 6.150 6.237 ( -0.339 -0.279 2.050) 2.096 6.237 ( -0.339 0.279 2.050) 2.096 ======================= Grid point 195 (72/96) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -4.261 -5.165 1.742) 6.919 1.787 ( 2.486 -4.866 1.742) 5.736 1.787 ( -2.486 4.866 1.742) 5.736 1.787 ( 4.261 5.165 1.742) 6.919 2.324 ( -0.550 -3.387 2.667) 4.346 2.324 ( 0.339 -3.380 2.667) 4.319 2.324 ( -0.339 3.380 2.667) 4.319 2.324 ( 0.550 3.387 2.667) 4.346 2.500 ( -3.485 -4.040 -1.242) 5.478 2.500 ( 1.578 -3.729 -1.242) 4.236 2.500 ( -1.578 3.729 -1.242) 4.236 2.500 ( 3.485 4.040 -1.242) 5.478 2.960 ( -4.679 -5.628 -5.104) 8.923 2.960 ( 3.901 -5.477 -5.104) 8.442 2.960 ( -3.901 5.477 -5.104) 8.442 2.960 ( 4.679 5.628 -5.104) 8.923 3.388 ( -3.764 -3.357 -0.783) 5.104 3.388 ( 1.985 -2.952 -0.783) 3.643 3.388 ( -1.985 2.952 -0.783) 3.643 3.388 ( 3.764 3.357 -0.783) 5.104 4.032 ( -4.952 -2.494 2.898) 6.256 4.032 ( -0.936 -0.557 2.898) 3.096 4.032 ( 0.936 0.557 2.898) 3.096 4.032 ( 4.952 2.494 2.898) 6.257 4.808 ( -2.089 -2.284 -0.500) 3.135 4.808 ( 1.229 -2.122 -0.500) 2.503 4.808 ( -1.229 2.122 -0.500) 2.503 4.808 ( 2.089 2.284 -0.500) 3.135 5.503 ( -0.591 -2.854 -0.645) 2.985 5.503 ( 0.013 -2.838 -0.645) 2.911 5.503 ( -0.013 2.838 -0.645) 2.911 5.503 ( 0.591 2.854 -0.645) 2.985 6.200 ( -3.307 -0.721 1.247) 3.607 6.200 ( -3.222 0.617 1.247) 3.509 6.200 ( 3.222 -0.617 1.247) 3.509 6.200 ( 3.307 0.721 1.247) 3.607 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.000 0.000 -21.623) 21.623 1.297 ( 0.000 0.000 21.623) 21.623 1.349 ( 0.000 0.000 -19.220) 19.220 1.349 ( 0.000 0.000 19.220) 19.220 1.971 ( 0.000 0.000 -18.239) 18.239 1.971 ( 0.000 0.000 18.239) 18.239 2.469 ( 0.000 0.000 -1.230) 1.230 2.469 ( 0.000 0.000 1.230) 1.230 2.607 ( 0.000 0.000 -5.886) 5.886 2.607 ( 0.000 0.000 5.886) 5.886 2.641 ( 0.000 0.000 -4.044) 4.044 2.641 ( 0.000 0.000 4.044) 4.044 2.746 ( 0.000 0.000 -2.558) 2.558 2.746 ( 0.000 0.000 2.559) 2.559 3.166 ( 0.000 0.000 -2.472) 2.472 3.166 ( 0.000 0.000 2.472) 2.472 3.184 ( 0.000 0.000 -1.777) 1.777 3.184 ( 0.000 0.000 1.777) 1.777 3.373 ( 0.000 0.000 -10.615) 10.615 3.373 ( 0.000 0.000 10.615) 10.615 3.757 ( 0.000 0.000 -6.179) 6.179 3.757 ( 0.000 0.000 6.179) 6.179 4.127 ( 0.000 0.000 -0.900) 0.900 4.127 ( 0.000 0.000 0.900) 0.900 4.939 ( 0.000 0.000 -3.426) 3.426 4.939 ( 0.000 0.000 3.426) 3.426 5.068 ( 0.000 0.000 -5.538) 5.538 5.068 ( 0.000 0.000 5.538) 5.538 5.509 ( 0.000 0.000 -0.451) 0.451 5.509 ( 0.000 0.000 0.451) 0.451 5.768 ( 0.000 0.000 -0.150) 0.150 5.768 ( 0.000 0.000 0.150) 0.150 5.963 ( 0.000 0.000 -3.744) 3.744 5.963 ( 0.000 0.000 3.744) 3.744 6.121 ( 0.000 0.000 -1.910) 1.910 6.121 ( 0.000 0.000 1.910) 1.910 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 1.461 0.000 -19.433) 19.487 1.287 ( 1.461 0.000 19.433) 19.488 1.440 ( 8.205 0.000 -17.132) 18.996 1.440 ( 8.205 0.000 17.132) 18.996 2.081 ( 6.914 0.000 -10.889) 12.899 2.081 ( 6.914 0.000 10.889) 12.899 2.368 ( -7.739 0.000 -1.914) 7.972 2.368 ( -7.739 0.000 1.914) 7.972 2.578 ( -2.270 0.000 -10.203) 10.453 2.578 ( -2.270 0.000 10.203) 10.453 2.717 ( 5.237 0.000 -3.836) 6.492 2.717 ( 5.237 0.000 3.836) 6.492 2.721 ( -1.070 0.000 -3.480) 3.641 2.721 ( -1.070 0.000 3.480) 3.641 3.154 ( -1.099 0.000 -2.229) 2.485 3.154 ( -1.099 0.000 2.229) 2.485 3.155 ( -3.626 0.000 -3.148) 4.802 3.155 ( -3.626 0.000 3.148) 4.802 3.354 ( -0.310 0.000 -3.314) 3.329 3.354 ( -0.310 0.000 3.314) 3.329 3.722 ( -3.782 0.000 -9.636) 10.351 3.722 ( -3.783 0.000 9.636) 10.351 4.076 ( -4.217 0.000 -2.398) 4.851 4.076 ( -4.217 0.000 2.398) 4.851 4.958 ( 1.107 0.000 -3.237) 3.421 4.958 ( 1.107 0.000 3.237) 3.421 5.084 ( 1.625 0.000 -4.228) 4.530 5.084 ( 1.625 0.000 4.228) 4.530 5.523 ( 1.284 0.000 -0.644) 1.436 5.523 ( 1.284 0.000 0.644) 1.436 5.814 ( 3.923 0.000 -0.431) 3.946 5.814 ( 3.923 0.000 0.431) 3.946 5.950 ( -1.174 0.000 -3.402) 3.599 5.950 ( -1.174 0.000 3.402) 3.599 6.096 ( -2.027 0.000 -0.687) 2.140 6.096 ( -2.027 0.000 0.687) 2.140 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 11.153 0.000 -12.341) 16.634 1.421 ( 11.153 0.000 12.341) 16.634 1.659 ( 12.024 0.000 -12.490) 17.338 1.659 ( 12.024 0.000 12.490) 17.338 2.080 ( -8.370 0.000 -3.674) 9.141 2.080 ( -8.370 0.000 3.674) 9.141 2.178 ( -10.255 0.000 -3.775) 10.928 2.178 ( -10.255 0.000 3.775) 10.928 2.592 ( 3.863 0.000 -15.119) 15.605 2.592 ( 3.863 0.000 15.119) 15.605 2.717 ( 0.095 0.000 -5.407) 5.408 2.717 ( 0.095 0.000 5.407) 5.408 2.820 ( 4.131 0.000 -2.706) 4.939 2.820 ( 4.131 0.000 2.706) 4.939 3.090 ( 0.108 0.000 -9.604) 9.604 3.090 ( 0.108 0.000 9.604) 9.604 3.124 ( -1.602 0.000 -1.567) 2.241 3.124 ( -1.602 0.000 1.567) 2.241 3.340 ( -3.051 0.000 -2.945) 4.241 3.340 ( -3.051 0.000 2.945) 4.241 3.621 ( -4.252 0.000 -12.297) 13.011 3.621 ( -4.252 0.000 12.297) 13.012 3.981 ( -4.271 0.000 -2.646) 5.024 3.981 ( -4.271 0.000 2.646) 5.024 4.974 ( 0.543 0.000 -2.865) 2.916 4.974 ( 0.543 0.000 2.865) 2.916 5.121 ( 1.487 0.000 -1.819) 2.349 5.122 ( 1.487 0.000 1.819) 2.349 5.555 ( 1.485 0.000 -0.683) 1.635 5.555 ( 1.485 0.000 0.683) 1.635 5.907 ( 4.477 0.000 -0.601) 4.517 5.907 ( 4.477 0.000 0.601) 4.517 5.921 ( -1.377 0.000 -2.216) 2.608 5.921 ( -1.377 0.000 2.216) 2.608 6.050 ( -2.212 0.000 -0.801) 2.352 6.050 ( -2.212 0.000 0.801) 2.352 ======================= Grid point 237 (76/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.000 0.000 -0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.870 ( -0.000 0.000 -0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.890 ( -0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.649 ( -0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 -0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.868 ( -0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 3.103 ( -0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 -0.000) 0.000 3.184 ( 0.001 0.000 0.001) 0.001 3.216 ( -0.000 0.000 -0.000) 0.001 3.216 ( -0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 -0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 -0.000) 0.000 3.929 ( 0.000 0.000 -0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 -0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.973 ( -0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.012 ( -0.000 0.000 -0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 -0.823 -3.549) 3.643 1.244 ( 0.000 -0.823 3.549) 3.643 1.448 ( 0.000 5.821 -2.629) 6.387 1.448 ( 0.000 5.821 2.629) 6.387 2.058 ( 0.000 7.350 -13.245) 15.147 2.058 ( 0.000 7.350 13.245) 15.147 2.478 ( 0.000 -0.791 -0.065) 0.794 2.478 ( 0.000 -0.791 0.065) 0.794 2.551 ( 0.000 -4.692 -3.066) 5.605 2.551 ( 0.000 -4.692 3.066) 5.605 2.605 ( 0.000 0.470 -2.509) 2.553 2.605 ( 0.000 0.470 2.509) 2.553 2.818 ( 0.000 3.793 -2.921) 4.787 2.818 ( 0.000 3.793 2.921) 4.787 3.201 ( 0.000 7.950 -5.560) 9.702 3.201 ( 0.000 7.950 5.561) 9.702 3.348 ( 0.000 6.876 -2.152) 7.205 3.348 ( 0.000 6.876 2.152) 7.205 3.377 ( 0.000 2.513 -6.338) 6.818 3.377 ( 0.000 2.513 6.338) 6.818 3.706 ( 0.000 -4.479 -4.899) 6.638 3.706 ( 0.000 -4.479 4.899) 6.638 4.000 ( 0.000 -9.571 -4.119) 10.420 4.000 ( 0.000 -9.571 4.119) 10.420 4.938 ( 0.000 -0.202 -2.669) 2.676 4.938 ( 0.000 -0.202 2.669) 2.676 5.051 ( 0.000 -1.518 -4.387) 4.642 5.051 ( 0.000 -1.518 4.387) 4.642 5.537 ( 0.000 0.576 -0.424) 0.715 5.537 ( 0.000 0.576 0.424) 0.715 5.733 ( 0.000 -1.934 -0.560) 2.014 5.733 ( 0.000 -1.934 0.560) 2.014 6.001 ( 0.000 2.278 -1.972) 3.013 6.001 ( 0.000 2.278 1.972) 3.013 6.092 ( 0.000 -1.373 -0.669) 1.527 6.092 ( 0.000 -1.373 0.669) 1.527 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.17 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 4.671 1.982 -8.719) 10.088 1.295 ( 4.671 1.982 8.719) 10.088 1.488 ( 5.249 3.629 -9.367) 11.334 1.488 ( 5.249 3.629 9.367) 11.334 2.119 ( 3.116 2.854 -6.549) 7.794 2.119 ( 3.116 2.854 6.549) 7.794 2.397 ( -6.659 0.916 -1.249) 6.837 2.397 ( -6.659 0.916 1.250) 6.837 2.541 ( 0.477 -1.177 -8.566) 8.660 2.541 ( 0.477 -1.177 8.566) 8.660 2.670 ( 3.309 -1.879 -3.564) 5.214 2.670 ( 3.309 -1.879 3.564) 5.214 2.778 ( -2.045 3.353 -3.987) 5.596 2.778 ( -2.045 3.353 3.987) 5.597 3.189 ( -1.868 3.539 -5.466) 6.775 3.189 ( -1.868 3.539 5.466) 6.775 3.247 ( -6.157 5.796 -6.063) 10.405 3.247 ( -6.157 5.796 6.063) 10.405 3.408 ( 1.426 5.186 -2.505) 5.934 3.408 ( 1.426 5.186 2.505) 5.933 3.690 ( -2.197 -2.463 -8.003) 8.657 3.690 ( -2.197 -2.463 8.003) 8.657 3.983 ( -1.549 -7.401 -3.500) 8.332 3.983 ( -1.549 -7.401 3.501) 8.332 4.940 ( 0.100 -1.218 -3.046) 3.282 4.940 ( 0.100 -1.218 3.046) 3.282 5.057 ( 0.645 -2.012 -3.556) 4.136 5.057 ( 0.645 -2.012 3.556) 4.136 5.545 ( 0.633 -0.022 -0.349) 0.723 5.545 ( 0.633 -0.022 0.349) 0.723 5.771 ( 3.171 -2.364 -0.175) 3.959 5.771 ( 3.171 -2.364 0.175) 3.959 5.999 ( -0.045 2.658 -1.549) 3.076 5.999 ( -0.045 2.658 1.549) 3.076 6.083 ( -0.761 0.005 -0.751) 1.069 6.083 ( -0.761 0.005 0.751) 1.069 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.33 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 10.600 3.603 -9.151) 14.460 1.453 ( 10.600 3.604 9.151) 14.460 1.668 ( 10.753 0.157 -11.679) 15.876 1.668 ( 10.753 0.157 11.679) 15.876 2.080 ( -7.218 -0.122 -4.599) 8.560 2.080 ( -7.218 -0.122 4.599) 8.560 2.215 ( -10.491 1.957 -5.297) 11.915 2.215 ( -10.491 1.957 5.297) 11.915 2.584 ( 2.785 -0.549 -8.332) 8.803 2.584 ( 2.785 -0.549 8.333) 8.803 2.674 ( -1.630 -1.871 -1.632) 2.970 2.674 ( -1.630 -1.871 1.632) 2.970 2.823 ( 4.929 1.200 -3.256) 6.028 2.823 ( 4.929 1.200 3.256) 6.028 3.083 ( -4.427 1.555 -2.241) 5.200 3.083 ( -4.427 1.555 2.241) 5.200 3.214 ( 0.591 3.678 -8.753) 9.512 3.214 ( 0.591 3.678 8.753) 9.512 3.414 ( -1.250 6.002 -1.001) 6.212 3.414 ( -1.250 6.002 1.001) 6.212 3.614 ( -4.141 0.539 -9.967) 10.806 3.614 ( -4.141 0.539 9.967) 10.806 3.945 ( -1.729 -3.054 -2.171) 4.126 3.945 ( -1.729 -3.054 2.171) 4.126 4.940 ( -0.030 -2.567 -2.513) 3.593 4.940 ( -0.030 -2.567 2.513) 3.593 5.074 ( 0.815 -3.293 -1.862) 3.870 5.074 ( 0.815 -3.293 1.862) 3.870 5.558 ( 0.495 -1.138 -0.209) 1.258 5.558 ( 0.495 -1.138 0.209) 1.258 5.837 ( 2.555 -3.438 -0.819) 4.361 5.837 ( 2.555 -3.438 0.819) 4.361 6.006 ( 0.858 3.783 -0.299) 3.891 6.006 ( 0.858 3.783 0.299) 3.891 6.065 ( -0.971 2.292 -1.669) 2.997 6.065 ( -0.971 2.292 1.669) 2.997 ======================= Grid point 251 (80/96) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 0.000 0.582 -0.000) 0.582 1.637 ( 0.000 0.582 0.000) 0.582 1.856 ( -0.000 -0.729 -0.000) 0.729 1.856 ( 0.000 -0.729 0.000) 0.729 1.912 ( -0.000 2.884 0.000) 2.884 1.912 ( 0.000 2.884 0.000) 2.884 2.047 ( 0.000 2.253 -0.000) 2.253 2.047 ( -0.000 2.253 0.000) 2.253 2.628 ( -0.000 -3.957 -0.000) 3.957 2.628 ( -0.000 -3.957 0.000) 3.957 2.639 ( 0.000 -1.829 -0.000) 1.829 2.639 ( 0.000 -1.829 0.000) 1.829 2.889 ( -0.000 3.694 0.000) 3.694 2.889 ( 0.000 3.694 0.000) 3.694 3.047 ( 0.000 -1.606 0.000) 1.606 3.047 ( 0.000 -1.606 0.000) 1.606 3.231 ( 0.000 1.352 -0.000) 1.352 3.231 ( 0.000 1.352 0.000) 1.352 3.379 ( 0.000 9.547 -0.000) 9.547 3.379 ( 0.000 9.547 0.000) 9.547 3.565 ( 0.000 0.544 -0.000) 0.544 3.565 ( 0.000 0.544 0.000) 0.544 3.925 ( 0.000 -0.627 -0.000) 0.627 3.925 ( 0.000 -0.627 -0.000) 0.627 4.940 ( 0.000 -3.189 0.000) 3.189 4.940 ( 0.000 -3.189 0.000) 3.189 5.084 ( 0.000 -3.834 0.000) 3.834 5.084 ( 0.000 -3.834 0.000) 3.834 5.563 ( 0.000 -1.661 0.000) 1.661 5.563 ( 0.000 -1.661 0.000) 1.661 5.864 ( -0.000 -3.922 0.000) 3.922 5.864 ( 0.000 -3.922 0.000) 3.922 6.024 ( 0.000 4.312 0.000) 4.312 6.024 ( 0.000 4.312 0.000) 4.312 6.049 ( -0.000 3.284 -0.000) 3.284 6.049 ( 0.000 3.284 0.000) 3.284 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 0.000 6.483 -11.323) 13.048 1.299 ( 0.000 6.483 11.324) 13.048 1.576 ( 0.000 6.887 -6.281) 9.321 1.576 ( 0.000 6.887 6.281) 9.321 2.166 ( 0.000 1.127 -0.354) 1.182 2.166 ( 0.000 1.127 0.354) 1.182 2.412 ( 0.000 -4.476 -4.041) 6.030 2.412 ( 0.000 -4.476 4.041) 6.030 2.553 ( 0.000 6.004 -0.076) 6.004 2.553 ( 0.000 6.004 0.076) 6.004 2.676 ( 0.000 5.581 -2.713) 6.205 2.676 ( 0.000 5.581 2.713) 6.206 2.851 ( 0.000 -0.423 -2.476) 2.512 2.851 ( 0.000 -0.423 2.476) 2.512 3.284 ( 0.000 -0.879 -8.794) 8.838 3.284 ( 0.000 -0.879 8.795) 8.838 3.421 ( 0.000 -1.023 -7.431) 7.501 3.421 ( 0.000 -1.023 7.431) 7.501 3.524 ( 0.000 9.171 -4.372) 10.160 3.524 ( 0.000 9.171 4.372) 10.160 3.663 ( 0.000 3.563 -0.330) 3.579 3.663 ( 0.000 3.563 0.330) 3.579 3.824 ( 0.000 -6.732 -7.791) 10.296 3.824 ( 0.000 -6.732 7.791) 10.296 4.921 ( 0.000 -1.624 -1.070) 1.945 4.921 ( 0.000 -1.624 1.070) 1.945 5.014 ( 0.000 -2.052 -1.597) 2.600 5.014 ( 0.000 -2.052 1.597) 2.600 5.503 ( 0.000 -2.748 -0.590) 2.811 5.503 ( 0.000 -2.748 0.590) 2.811 5.709 ( 0.000 -1.128 -1.818) 2.139 5.709 ( 0.000 -1.128 1.818) 2.139 6.001 ( 0.000 -1.687 -1.382) 2.181 6.001 ( 0.000 -1.687 1.382) 2.181 6.120 ( 0.000 3.327 -0.248) 3.336 6.120 ( 0.000 3.327 0.248) 3.336 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 7.917 7.012 -8.601) 13.632 1.387 ( 7.917 7.012 8.601) 13.632 1.577 ( 0.832 5.383 -4.588) 7.122 1.577 ( 0.832 5.383 4.588) 7.122 2.140 ( -2.643 -1.240 -3.120) 4.273 2.140 ( -2.643 -1.240 3.120) 4.273 2.380 ( -3.348 -1.770 -2.040) 4.302 2.380 ( -3.348 -1.770 2.040) 4.302 2.568 ( 0.739 2.536 -2.623) 3.722 2.568 ( 0.739 2.536 2.623) 3.723 2.690 ( 0.402 3.859 -5.478) 6.712 2.690 ( 0.402 3.859 5.478) 6.712 2.846 ( 0.383 3.388 -3.980) 5.240 2.846 ( 0.383 3.388 3.980) 5.241 3.179 ( -6.205 -2.831 -2.858) 7.395 3.179 ( -6.205 -2.831 2.858) 7.395 3.391 ( -5.173 4.227 -3.481) 7.533 3.391 ( -5.173 4.227 3.481) 7.533 3.505 ( -0.759 3.213 -6.859) 7.612 3.505 ( -0.759 3.213 6.859) 7.612 3.689 ( 2.040 3.918 -1.222) 4.583 3.689 ( 2.040 3.918 1.222) 4.583 3.849 ( 1.775 -4.092 -4.615) 6.418 3.849 ( 1.775 -4.092 4.615) 6.418 4.914 ( -0.755 -1.507 -2.366) 2.905 4.914 ( -0.755 -1.507 2.366) 2.905 5.013 ( -0.024 -2.361 -1.181) 2.640 5.013 ( -0.024 -2.361 1.181) 2.640 5.503 ( -0.036 -3.013 -0.523) 3.058 5.503 ( -0.036 -3.013 0.523) 3.058 5.726 ( 1.374 -2.581 -1.253) 3.181 5.726 ( 1.374 -2.581 1.253) 3.181 6.019 ( 1.726 -0.080 -1.164) 2.084 6.019 ( 1.726 -0.080 1.164) 2.084 6.127 ( 0.546 3.427 -0.976) 3.605 6.127 ( 0.546 3.427 0.976) 3.605 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 6.866 7.467 -3.749) 10.815 1.573 ( 6.866 7.468 3.749) 10.815 1.662 ( 9.450 0.269 -11.944) 15.233 1.662 ( 9.450 0.269 11.944) 15.233 2.062 ( -4.377 -1.679 -4.853) 6.748 2.062 ( -4.377 -1.679 4.853) 6.748 2.246 ( -10.081 2.056 -4.181) 11.105 2.246 ( -10.081 2.056 4.181) 11.105 2.569 ( -0.358 -2.564 -2.483) 3.587 2.569 ( -0.358 -2.564 2.483) 3.588 2.653 ( -2.890 1.063 -2.944) 4.260 2.653 ( -2.891 1.063 2.944) 4.261 2.908 ( 4.893 5.330 -5.409) 9.033 2.908 ( 4.893 5.330 5.409) 9.033 3.091 ( -2.887 -1.308 -4.105) 5.187 3.091 ( -2.887 -1.308 4.105) 5.187 3.290 ( -2.663 4.184 -6.895) 8.493 3.290 ( -2.663 4.184 6.895) 8.493 3.456 ( -3.799 -1.191 -6.986) 8.040 3.456 ( -3.799 -1.190 6.986) 8.040 3.719 ( 0.557 8.298 -0.522) 8.333 3.719 ( 0.557 8.298 0.522) 8.333 3.886 ( 1.662 -1.771 -1.622) 2.920 3.886 ( 1.662 -1.771 1.622) 2.920 4.892 ( -1.092 -2.041 -1.978) 3.045 4.892 ( -1.092 -2.041 1.978) 3.045 5.014 ( 0.053 -2.808 -0.487) 2.850 5.014 ( 0.053 -2.808 0.487) 2.850 5.503 ( 0.053 -3.433 -0.244) 3.442 5.503 ( 0.053 -3.433 0.244) 3.442 5.753 ( 0.987 -4.741 -0.529) 4.872 5.753 ( 0.987 -4.741 0.529) 4.872 6.068 ( 2.669 2.453 -0.787) 3.710 6.068 ( 2.669 2.453 0.787) 3.710 6.134 ( -0.073 3.676 -1.564) 3.996 6.134 ( -0.073 3.676 1.564) 3.996 ======================= Grid point 265 (84/96) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 0.000 -0.196 0.000) 0.196 1.643 ( 0.000 -0.196 0.000) 0.196 1.884 ( -0.000 3.094 -0.000) 3.094 1.884 ( 0.000 3.094 0.000) 3.094 1.980 ( 0.000 4.850 0.000) 4.850 1.980 ( -0.000 4.850 0.000) 4.850 2.050 ( -0.000 -1.011 -0.000) 1.011 2.050 ( 0.000 -1.011 -0.000) 1.011 2.568 ( -0.000 -4.588 -0.000) 4.588 2.568 ( 0.000 -4.588 0.000) 4.588 2.616 ( 0.000 1.787 -0.000) 1.787 2.616 ( 0.000 1.787 0.000) 1.787 3.004 ( -0.000 4.961 -0.000) 4.961 3.004 ( -0.000 4.961 0.000) 4.961 3.021 ( 0.000 -1.508 -0.000) 1.508 3.021 ( 0.000 -1.508 0.000) 1.508 3.288 ( -0.000 5.074 -0.000) 5.074 3.288 ( 0.000 5.074 0.000) 5.074 3.393 ( 0.000 -3.780 -0.000) 3.780 3.393 ( 0.000 -3.780 0.000) 3.780 3.722 ( 0.000 10.527 0.000) 10.527 3.722 ( 0.000 10.527 0.000) 10.527 3.906 ( 0.000 -0.830 0.000) 0.830 3.906 ( 0.000 -0.830 0.000) 0.830 4.879 ( 0.000 -2.548 0.000) 2.548 4.879 ( 0.000 -2.548 0.000) 2.548 5.015 ( 0.000 -3.029 0.000) 3.029 5.015 ( 0.000 -3.029 0.000) 3.029 5.504 ( 0.000 -3.609 0.000) 3.609 5.504 ( 0.000 -3.609 0.000) 3.609 5.763 ( -0.000 -5.455 0.000) 5.455 5.763 ( 0.000 -5.455 0.000) 5.455 6.113 ( -0.000 3.933 -0.000) 3.933 6.113 ( 0.000 3.933 0.000) 3.933 6.120 ( 0.000 3.264 -0.000) 3.264 6.120 ( -0.000 3.264 0.000) 3.264 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.000 12.586 -9.900) 16.013 1.501 ( 0.000 12.586 9.901) 16.013 1.713 ( 0.000 5.854 -4.112) 7.154 1.713 ( 0.000 5.854 4.112) 7.154 2.144 ( 0.000 -1.363 -5.845) 6.001 2.144 ( 0.000 -1.363 5.845) 6.002 2.327 ( 0.000 -3.803 -8.201) 9.040 2.327 ( 0.000 -3.803 8.201) 9.040 2.722 ( 0.000 8.646 -3.143) 9.200 2.722 ( 0.000 8.646 3.143) 9.200 2.789 ( 0.000 -0.260 -3.175) 3.185 2.789 ( 0.000 -0.260 3.175) 3.186 2.808 ( 0.000 1.350 -1.469) 1.995 2.808 ( 0.000 1.350 1.469) 1.995 3.256 ( 0.000 -1.206 -7.358) 7.456 3.256 ( 0.000 -1.206 7.358) 7.456 3.352 ( 0.000 -2.840 -7.526) 8.044 3.352 ( 0.000 -2.840 7.526) 8.044 3.606 ( 0.000 -3.256 -1.692) 3.669 3.606 ( 0.000 -3.256 1.692) 3.669 3.699 ( 0.000 1.076 -0.469) 1.174 3.699 ( 0.000 1.076 0.469) 1.174 3.884 ( 0.000 10.302 -4.250) 11.144 3.884 ( 0.000 10.302 4.250) 11.144 4.880 ( 0.000 -2.001 -0.106) 2.004 4.880 ( 0.000 -2.001 0.106) 2.004 4.963 ( 0.000 -2.982 -1.213) 3.219 4.963 ( 0.000 -2.982 1.213) 3.219 5.463 ( 0.000 -1.062 -0.797) 1.328 5.463 ( 0.000 -1.062 0.797) 1.328 5.676 ( 0.000 -1.934 -1.756) 2.612 5.676 ( 0.000 -1.934 1.756) 2.612 5.959 ( 0.000 -2.274 -2.393) 3.301 5.959 ( 0.000 -2.274 2.393) 3.301 6.186 ( 0.000 2.810 -0.758) 2.910 6.186 ( 0.000 2.810 0.758) 2.910 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.17 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 6.369 10.451 -11.050) 16.489 1.571 ( 6.369 10.451 11.051) 16.489 1.700 ( -0.867 6.095 -2.792) 6.760 1.700 ( -0.867 6.095 2.792) 6.760 2.107 ( -3.248 -0.878 -7.508) 8.228 2.107 ( -3.248 -0.878 7.508) 8.228 2.334 ( 0.453 -2.511 -7.058) 7.505 2.334 ( 0.453 -2.511 7.058) 7.505 2.635 ( -6.069 3.439 -7.141) 9.983 2.635 ( -6.069 3.439 7.141) 9.983 2.739 ( -2.063 0.130 -1.290) 2.437 2.739 ( -2.063 0.130 1.290) 2.437 2.918 ( 4.194 2.713 -1.353) 5.175 2.918 ( 4.194 2.713 1.354) 5.175 3.126 ( -6.331 -1.163 -5.464) 8.443 3.126 ( -6.331 -1.163 5.464) 8.443 3.407 ( -0.494 -0.424 -5.786) 5.822 3.407 ( -0.494 -0.424 5.786) 5.822 3.518 ( -4.735 -2.619 -5.327) 7.593 3.518 ( -4.735 -2.619 5.327) 7.593 3.744 ( 3.313 1.417 -2.737) 4.525 3.744 ( 3.313 1.418 2.737) 4.525 3.915 ( 2.077 8.598 -3.396) 9.474 3.915 ( 2.077 8.598 3.396) 9.474 4.882 ( -0.360 -1.472 -1.102) 1.874 4.882 ( -0.360 -1.472 1.102) 1.874 4.952 ( -0.663 -3.710 -1.482) 4.050 4.952 ( -0.663 -3.710 1.482) 4.050 5.458 ( -0.389 -1.142 -0.948) 1.534 5.458 ( -0.389 -1.142 0.948) 1.534 5.667 ( -0.617 -2.883 -1.692) 3.400 5.667 ( -0.617 -2.883 1.692) 3.400 6.006 ( 4.030 -1.150 -2.109) 4.692 6.006 ( 4.030 -1.150 2.109) 4.692 6.194 ( 0.584 2.856 -0.526) 2.962 6.194 ( 0.584 2.856 0.526) 2.962 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.33 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -0.363 2.222 -3.556) 4.209 1.656 ( -0.363 2.222 3.556) 4.209 1.781 ( 10.305 9.007 -8.843) 16.295 1.781 ( 10.305 9.007 8.843) 16.295 2.036 ( -2.618 0.189 -8.474) 8.871 2.036 ( -2.618 0.189 8.474) 8.871 2.307 ( -5.223 3.299 -5.015) 7.957 2.307 ( -5.223 3.299 5.015) 7.957 2.509 ( -4.709 -2.156 -3.808) 6.428 2.509 ( -4.709 -2.156 3.808) 6.428 2.680 ( -2.913 0.812 -2.957) 4.230 2.680 ( -2.913 0.812 2.957) 4.230 2.941 ( 0.251 -3.272 -5.177) 6.129 2.941 ( 0.251 -3.272 5.177) 6.129 3.077 ( -1.043 0.820 -3.198) 3.462 3.077 ( -1.043 0.820 3.198) 3.462 3.341 ( -2.330 0.510 -8.150) 8.492 3.341 ( -2.330 0.510 8.151) 8.492 3.452 ( -2.847 0.734 -4.619) 5.475 3.452 ( -2.847 0.734 4.619) 5.475 3.831 ( 4.526 2.585 -3.078) 6.053 3.831 ( 4.526 2.585 3.078) 6.053 3.941 ( 0.055 6.956 -2.899) 7.536 3.941 ( 0.055 6.956 2.899) 7.536 4.856 ( -1.638 -1.627 -1.177) 2.591 4.856 ( -1.638 -1.627 1.177) 2.591 4.946 ( -0.034 -3.967 -1.135) 4.126 4.946 ( -0.034 -3.967 1.135) 4.126 5.449 ( -0.386 -1.431 -0.624) 1.608 5.449 ( -0.386 -1.431 0.624) 1.608 5.658 ( -0.162 -4.268 -1.181) 4.432 5.658 ( -0.162 -4.268 1.181) 4.432 6.101 ( 4.453 0.761 -1.661) 4.813 6.101 ( 4.453 0.761 1.661) 4.813 6.201 ( -0.216 2.744 -0.795) 2.865 6.201 ( -0.216 2.744 0.795) 2.865 ======================= Grid point 279 (88/96) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.000 1.315 0.000) 1.315 1.648 ( 0.000 1.315 0.000) 1.315 1.933 ( 0.000 0.045 -0.000) 0.045 1.933 ( -0.000 0.045 0.000) 0.045 2.078 ( -0.000 5.599 0.000) 5.599 2.078 ( 0.000 5.599 0.000) 5.599 2.122 ( -0.000 8.507 0.000) 8.507 2.122 ( 0.000 8.507 -0.000) 8.507 2.473 ( -0.000 -4.284 -0.000) 4.284 2.473 ( 0.000 -4.284 0.000) 4.284 2.647 ( 0.000 0.530 -0.000) 0.530 2.647 ( 0.000 0.530 0.000) 0.530 2.964 ( 0.000 -4.185 -0.000) 4.185 2.964 ( 0.000 -4.185 0.000) 4.185 3.037 ( 0.000 -1.019 -0.000) 1.019 3.037 ( 0.000 -1.019 0.000) 1.019 3.337 ( 0.000 -1.135 -0.000) 1.135 3.337 ( -0.000 -1.135 0.000) 1.135 3.409 ( -0.000 4.678 -0.000) 4.678 3.409 ( 0.000 4.678 0.000) 4.678 3.905 ( -0.000 7.327 -0.000) 7.327 3.905 ( 0.000 7.327 0.000) 7.327 3.917 ( -0.000 2.589 0.000) 2.589 3.917 ( 0.000 2.589 0.000) 2.589 4.836 ( 0.000 -1.831 0.000) 1.831 4.836 ( 0.000 -1.831 0.000) 1.831 4.946 ( 0.000 -3.995 0.000) 3.995 4.946 ( 0.000 -3.995 0.000) 3.995 5.445 ( 0.000 -1.672 0.000) 1.672 5.445 ( 0.000 -1.672 0.000) 1.672 5.658 ( -0.000 -4.732 0.000) 4.732 5.658 ( 0.000 -4.732 0.000) 4.732 6.174 ( -0.000 2.004 -0.000) 2.004 6.174 ( 0.000 2.004 -0.000) 2.004 6.176 ( -0.000 2.228 0.000) 2.228 6.176 ( 0.000 2.228 0.000) 2.228 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 0.000 9.901 -5.443) 11.299 1.752 ( 0.000 9.901 5.443) 11.299 1.796 ( 0.000 2.467 -0.280) 2.483 1.796 ( 0.000 2.467 0.280) 2.483 2.153 ( 0.000 2.285 -6.119) 6.531 2.153 ( 0.000 2.285 6.119) 6.532 2.276 ( 0.000 -0.058 -8.600) 8.600 2.276 ( 0.000 -0.058 8.600) 8.600 2.634 ( 0.000 -9.836 -4.352) 10.755 2.634 ( 0.000 -9.835 4.352) 10.755 2.876 ( 0.000 2.993 -2.539) 3.925 2.876 ( 0.000 2.993 2.539) 3.925 2.929 ( 0.000 9.140 -9.688) 13.319 2.929 ( 0.000 9.140 9.688) 13.319 3.219 ( 0.000 -3.069 -13.307) 13.657 3.219 ( 0.000 -3.069 13.308) 13.657 3.340 ( 0.000 1.238 -3.687) 3.889 3.340 ( 0.000 1.238 3.687) 3.889 3.489 ( 0.000 -6.195 -6.468) 8.956 3.489 ( 0.000 -6.195 6.468) 8.956 3.747 ( 0.000 2.173 -0.164) 2.179 3.747 ( 0.000 2.172 0.164) 2.179 4.058 ( 0.000 5.995 -1.969) 6.310 4.058 ( 0.000 5.995 1.969) 6.310 4.850 ( 0.000 -0.824 -0.990) 1.287 4.850 ( 0.000 -0.824 0.990) 1.287 4.907 ( 0.000 -2.086 -1.436) 2.532 4.907 ( 0.000 -2.086 1.436) 2.532 5.451 ( 0.000 -0.341 -1.245) 1.291 5.451 ( 0.000 -0.341 1.245) 1.291 5.641 ( 0.000 -1.210 -0.980) 1.557 5.641 ( 0.000 -1.210 0.981) 1.557 5.915 ( 0.000 -1.822 -1.850) 2.596 5.915 ( 0.000 -1.822 1.850) 2.596 6.229 ( 0.000 1.325 -0.830) 1.564 6.229 ( 0.000 1.325 0.830) 1.564 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -1.246 4.802 -4.747) 6.866 1.744 ( -1.247 4.802 4.747) 6.866 1.818 ( 2.716 5.133 -4.375) 7.270 1.818 ( 2.716 5.133 4.375) 7.271 2.138 ( -1.340 4.521 -7.874) 9.178 2.138 ( -1.340 4.521 7.874) 9.178 2.299 ( 2.191 -0.202 -6.525) 6.886 2.299 ( 2.191 -0.202 6.525) 6.886 2.615 ( -2.493 -6.388 -2.962) 7.469 2.615 ( -2.493 -6.388 2.962) 7.469 2.754 ( -5.808 1.765 -5.699) 8.326 2.754 ( -5.808 1.765 5.699) 8.326 2.960 ( -3.959 2.849 -3.469) 5.985 2.960 ( -3.959 2.849 3.469) 5.985 3.131 ( -2.529 0.506 -5.142) 5.752 3.132 ( -2.529 0.506 5.142) 5.752 3.408 ( 0.164 -0.035 -7.909) 7.911 3.408 ( 0.165 -0.035 7.909) 7.911 3.430 ( -1.974 -4.470 -1.552) 5.127 3.430 ( -1.974 -4.470 1.552) 5.127 3.786 ( 3.693 2.183 -2.046) 4.753 3.786 ( 3.693 2.183 2.046) 4.753 4.071 ( 0.897 5.682 -2.047) 6.106 4.071 ( 0.897 5.683 2.047) 6.106 4.857 ( -0.179 -0.903 -0.805) 1.223 4.857 ( -0.179 -0.903 0.805) 1.223 4.880 ( -1.687 -2.788 -2.956) 4.400 4.880 ( -1.687 -2.788 2.956) 4.400 5.451 ( -0.062 0.131 -1.149) 1.158 5.451 ( -0.062 0.131 1.149) 1.158 5.618 ( -1.894 -1.821 -1.221) 2.897 5.618 ( -1.894 -1.821 1.221) 2.897 5.979 ( 5.431 -1.271 -1.748) 5.845 5.979 ( 5.431 -1.271 1.748) 5.845 6.238 ( 0.673 1.419 -0.577) 1.674 6.238 ( 0.673 1.419 0.577) 1.674 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -1.023 3.445 -2.830) 4.574 1.716 ( -1.023 3.445 2.830) 4.574 1.882 ( 2.089 0.016 -5.227) 5.628 1.882 ( 2.088 0.016 5.227) 5.629 2.132 ( 2.433 9.103 -4.979) 10.657 2.132 ( 2.433 9.103 4.979) 10.657 2.350 ( 1.901 0.636 -4.599) 5.017 2.350 ( 1.901 0.636 4.599) 5.017 2.500 ( -8.035 0.966 -9.155) 12.220 2.500 ( -8.036 0.966 9.156) 12.220 2.671 ( -3.573 -2.703 -2.701) 5.232 2.671 ( -3.573 -2.703 2.701) 5.232 2.855 ( -1.654 -2.616 -7.174) 7.813 2.855 ( -1.654 -2.616 7.174) 7.813 3.077 ( -4.744 -1.170 -2.038) 5.294 3.077 ( -4.745 -1.170 2.038) 5.295 3.348 ( -1.318 0.519 -4.298) 4.525 3.348 ( -1.318 0.519 4.298) 4.525 3.441 ( -0.235 -1.731 -3.144) 3.597 3.441 ( -0.235 -1.731 3.144) 3.597 3.893 ( 6.049 3.172 -2.458) 7.259 3.893 ( 6.049 3.173 2.458) 7.259 4.074 ( -1.128 5.199 -2.144) 5.736 4.074 ( -1.128 5.199 2.144) 5.736 4.820 ( -1.727 -1.939 -1.200) 2.861 4.820 ( -1.727 -1.939 1.200) 2.861 4.869 ( -0.509 -2.833 -1.733) 3.359 4.869 ( -0.509 -2.833 1.733) 3.359 5.448 ( -0.234 1.083 -0.609) 1.264 5.448 ( -0.234 1.083 0.609) 1.264 5.582 ( -1.195 -3.257 -1.053) 3.625 5.582 ( -1.195 -3.257 1.054) 3.625 6.105 ( 5.923 -0.100 -1.347) 6.075 6.105 ( 5.923 -0.100 1.347) 6.075 6.243 ( -0.516 1.385 -0.339) 1.516 6.243 ( -0.516 1.385 0.339) 1.516 ======================= Grid point 293 (92/96) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -0.000 4.209 0.000) 4.209 1.706 ( 0.000 4.209 0.000) 4.209 1.893 ( 0.000 -3.446 0.000) 3.446 1.893 ( -0.000 -3.446 0.000) 3.446 2.251 ( -0.000 10.060 0.000) 10.060 2.251 ( 0.001 10.060 0.000) 10.060 2.285 ( -0.000 6.450 -0.000) 6.450 2.285 ( 0.000 6.450 -0.000) 6.450 2.409 ( -0.000 -1.709 -0.000) 1.709 2.409 ( 0.000 -1.709 0.000) 1.709 2.620 ( 0.000 -3.893 0.000) 3.893 2.620 ( 0.000 -3.894 0.000) 3.894 2.882 ( 0.000 -2.340 -0.000) 2.340 2.882 ( 0.000 -2.340 0.000) 2.340 2.987 ( -0.000 -3.659 -0.000) 3.659 2.987 ( 0.000 -3.659 0.000) 3.659 3.341 ( 0.000 1.265 0.000) 1.265 3.341 ( 0.000 1.265 0.000) 1.265 3.435 ( 0.000 -1.622 0.000) 1.622 3.435 ( -0.000 -1.622 0.000) 1.622 4.002 ( -0.001 4.618 -0.000) 4.618 4.002 ( 0.000 4.618 -0.000) 4.618 4.021 ( -0.000 4.049 0.000) 4.049 4.021 ( 0.001 4.049 0.000) 4.049 4.804 ( 0.000 -1.115 0.000) 1.115 4.804 ( 0.000 -1.115 0.000) 1.115 4.859 ( 0.000 -4.010 0.000) 4.010 4.859 ( 0.000 -4.010 0.000) 4.010 5.444 ( 0.000 1.518 0.000) 1.518 5.444 ( 0.000 1.518 0.000) 1.518 5.570 ( 0.000 -3.935 0.000) 3.935 5.570 ( 0.000 -3.935 0.000) 3.935 6.203 ( -0.000 0.926 -0.000) 0.926 6.203 ( 0.000 0.926 -0.000) 0.926 6.206 ( -0.000 0.846 0.000) 0.846 6.206 ( 0.001 0.846 0.000) 0.846 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 0.000 0.000 -0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 -0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 -0.000 0.000) 0.000 2.356 ( 0.000 -0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.001 2.904 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 -0.000 0.000) 0.000 3.089 ( 0.000 0.001 -0.001) 0.001 3.089 ( 0.000 -0.000 -0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 -0.000 0.001) 0.001 3.384 ( 0.000 0.001 -0.001) 0.002 3.384 ( 0.000 0.001 0.001) 0.002 3.390 ( 0.000 -0.001 -0.001) 0.002 3.390 ( 0.000 -0.001 0.002) 0.002 3.771 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 -0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 -0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 305 (94/96) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -1.903 0.000 -0.000) 1.903 1.790 ( -1.903 0.000 0.000) 1.903 1.861 ( 0.621 0.000 0.000) 0.621 1.861 ( 0.621 -0.000 0.000) 0.621 2.218 ( 2.818 0.000 0.000) 2.818 2.218 ( 2.818 0.000 0.000) 2.818 2.337 ( -1.503 -0.000 -0.000) 1.503 2.337 ( -1.503 -0.000 0.000) 1.503 2.485 ( 3.085 0.000 0.000) 3.085 2.485 ( 3.085 0.000 0.000) 3.085 2.772 ( -9.138 0.000 0.000) 9.138 2.772 ( -9.138 0.000 0.000) 9.138 3.012 ( -9.076 0.000 0.000) 9.076 3.012 ( -9.076 -0.000 0.000) 9.076 3.130 ( 0.242 0.000 -0.000) 0.242 3.130 ( 0.242 0.000 0.000) 0.242 3.365 ( -1.279 0.000 -0.000) 1.279 3.365 ( -1.279 0.000 0.000) 1.279 3.417 ( 1.069 -0.000 -0.000) 1.069 3.417 ( 1.069 0.000 0.000) 1.069 3.812 ( 4.077 -0.000 0.000) 4.077 3.812 ( 4.077 0.000 0.000) 4.077 4.129 ( 0.783 0.000 0.000) 0.783 4.129 ( 0.783 0.000 0.000) 0.783 4.847 ( -3.031 0.000 0.000) 3.031 4.847 ( -3.031 0.000 0.000) 3.031 4.851 ( 0.358 0.000 -0.000) 0.358 4.851 ( 0.358 -0.000 0.000) 0.358 5.453 ( 0.613 0.000 0.000) 0.613 5.453 ( 0.613 0.000 0.000) 0.613 5.598 ( -2.675 0.000 0.000) 2.675 5.598 ( -2.675 0.000 0.000) 2.675 5.965 ( 5.954 0.000 0.000) 5.954 5.965 ( 5.954 0.000 0.000) 5.954 6.252 ( 0.740 0.000 0.000) 0.740 6.252 ( 0.740 0.000 0.000) 0.740 ======================= Grid point 309 (95/96) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.237 0.000 -0.000) 0.237 1.767 ( 0.237 0.000 0.000) 0.237 1.858 ( -1.470 -0.000 -0.000) 1.470 1.858 ( -1.470 -0.000 0.000) 1.470 2.290 ( 4.027 -0.000 0.000) 4.027 2.290 ( 4.027 0.000 0.000) 4.027 2.322 ( 0.980 -0.000 -0.000) 0.980 2.322 ( 0.980 -0.000 -0.000) 0.980 2.536 ( -0.268 -0.000 0.000) 0.268 2.536 ( -0.268 0.000 0.000) 0.268 2.588 ( -7.974 -0.000 0.000) 7.974 2.588 ( -7.974 0.000 0.000) 7.974 2.850 ( -3.605 -0.000 0.000) 3.605 2.850 ( -3.605 0.000 0.000) 3.605 3.054 ( -6.638 0.000 -0.000) 6.638 3.054 ( -6.638 0.000 0.000) 6.638 3.358 ( 0.650 -0.000 -0.000) 0.650 3.358 ( 0.650 0.000 0.000) 0.650 3.414 ( -1.145 -0.000 0.000) 1.145 3.414 ( -1.145 0.000 0.000) 1.145 3.930 ( 6.659 -0.000 0.000) 6.659 3.930 ( 6.659 0.000 0.000) 6.659 4.130 ( -1.339 0.000 0.000) 1.339 4.130 ( -1.339 0.000 0.000) 1.339 4.794 ( -1.307 0.000 0.000) 1.307 4.794 ( -1.307 0.000 0.000) 1.307 4.842 ( -1.421 -0.000 0.000) 1.421 4.842 ( -1.421 0.000 0.000) 1.421 5.470 ( 1.006 0.000 0.000) 1.006 5.470 ( 1.006 0.000 0.000) 1.006 5.539 ( -2.621 -0.000 0.000) 2.621 5.539 ( -2.621 -0.000 0.000) 2.621 6.103 ( 6.529 -0.000 0.000) 6.529 6.103 ( 6.529 0.000 0.000) 6.529 6.257 ( -0.639 -0.000 0.000) 0.639 6.257 ( -0.639 0.000 0.000) 0.639 ======================= Grid point 313 (96/96) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -0.811 -4.802 0.000) 4.870 1.804 ( -0.810 -4.802 0.000) 4.870 1.804 ( 0.810 4.802 0.000) 4.870 1.804 ( 0.811 4.802 0.000) 4.870 2.362 ( -0.090 -1.174 0.000) 1.177 2.362 ( -0.090 -1.174 0.000) 1.178 2.362 ( 0.090 1.174 0.000) 1.178 2.362 ( 0.090 1.174 0.000) 1.178 2.479 ( -0.004 -8.973 0.000) 8.973 2.479 ( -0.004 -8.973 0.000) 8.973 2.479 ( 0.004 8.973 0.000) 8.973 2.479 ( 0.004 8.973 0.000) 8.973 2.904 ( -4.407 -2.777 0.000) 5.209 2.904 ( -4.407 -2.777 0.000) 5.209 2.904 ( 4.407 2.778 0.000) 5.209 2.904 ( 4.407 2.778 0.000) 5.209 3.383 ( -0.429 -2.621 0.000) 2.656 3.383 ( -0.429 -2.621 0.000) 2.656 3.383 ( 0.429 2.621 0.000) 2.656 3.383 ( 0.429 2.621 0.000) 2.656 4.060 ( -5.137 -0.091 0.000) 5.138 4.060 ( -5.137 -0.091 0.000) 5.138 4.060 ( 5.137 0.091 0.000) 5.138 4.060 ( 5.137 0.091 0.000) 5.138 4.803 ( -1.007 -1.064 -0.000) 1.465 4.803 ( -1.007 -1.064 0.000) 1.465 4.803 ( 1.007 1.064 0.000) 1.465 4.803 ( 1.007 1.064 0.000) 1.465 5.496 ( -0.343 -3.217 0.000) 3.235 5.496 ( -0.343 -3.217 0.000) 3.235 5.496 ( 0.343 3.217 0.000) 3.235 5.496 ( 0.343 3.217 0.000) 3.235 6.213 ( -3.725 -0.006 0.000) 3.725 6.213 ( -3.725 -0.006 0.000) 3.725 6.213 ( 3.725 0.006 0.000) 3.725 6.213 ( 3.725 0.006 0.000) 3.725 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12960 10.0 290.190 280.989 371.246 0.000 0.000 -0.000 3/12960 20.0 46.473 53.595 55.588 0.000 0.000 -0.000 3/12960 30.0 19.711 23.391 23.203 0.000 0.000 -0.000 3/12960 40.0 12.217 14.630 14.238 0.000 0.000 -0.000 3/12960 50.0 8.854 10.655 10.256 0.000 0.000 -0.000 3/12960 60.0 6.959 8.409 8.029 0.000 0.000 -0.000 3/12960 70.0 5.746 6.971 6.612 0.000 0.000 -0.000 3/12960 80.0 4.903 5.969 5.632 0.000 0.000 -0.000 3/12960 90.0 4.283 5.231 4.914 0.000 0.000 -0.000 3/12960 100.0 3.808 4.663 4.364 0.000 0.000 -0.000 3/12960 110.0 3.430 4.211 3.929 0.000 0.000 -0.000 3/12960 120.0 3.124 3.842 3.575 0.000 0.000 -0.000 3/12960 130.0 2.869 3.535 3.282 0.000 0.000 -0.000 3/12960 140.0 2.654 3.275 3.035 0.000 0.000 -0.000 3/12960 150.0 2.470 3.052 2.824 0.000 0.000 -0.000 3/12960 160.0 2.311 2.858 2.641 0.000 0.000 -0.000 3/12960 170.0 2.171 2.688 2.481 0.000 0.000 -0.000 3/12960 180.0 2.048 2.537 2.339 0.000 0.000 -0.000 3/12960 190.0 1.938 2.403 2.213 0.000 0.000 -0.000 3/12960 200.0 1.839 2.282 2.101 0.000 0.000 -0.000 3/12960 210.0 1.751 2.173 1.999 0.000 0.000 -0.000 3/12960 220.0 1.670 2.075 1.907 0.000 0.000 -0.000 3/12960 230.0 1.597 1.985 1.823 0.000 0.000 -0.000 3/12960 240.0 1.530 1.902 1.747 0.000 0.000 -0.000 3/12960 250.0 1.469 1.827 1.676 0.000 0.000 -0.000 3/12960 260.0 1.412 1.757 1.611 0.000 0.000 -0.000 3/12960 270.0 1.360 1.692 1.551 0.000 0.000 -0.000 3/12960 280.0 1.311 1.632 1.496 0.000 0.000 -0.000 3/12960 290.0 1.266 1.576 1.444 0.000 0.000 -0.000 3/12960 300.0 1.224 1.524 1.396 0.000 0.000 -0.000 3/12960 310.0 1.184 1.475 1.351 0.000 0.000 -0.000 3/12960 320.0 1.147 1.429 1.309 0.000 0.000 -0.000 3/12960 330.0 1.112 1.386 1.269 0.000 0.000 -0.000 3/12960 340.0 1.080 1.346 1.232 0.000 0.000 -0.000 3/12960 350.0 1.049 1.308 1.197 0.000 0.000 -0.000 3/12960 360.0 1.020 1.272 1.163 0.000 0.000 -0.000 3/12960 370.0 0.993 1.238 1.132 0.000 0.000 -0.000 3/12960 380.0 0.967 1.205 1.102 0.000 0.000 -0.000 3/12960 390.0 0.942 1.175 1.074 0.000 0.000 -0.000 3/12960 400.0 0.918 1.146 1.047 0.000 0.000 -0.000 3/12960 410.0 0.896 1.118 1.022 0.000 0.000 -0.000 3/12960 420.0 0.875 1.092 0.998 0.000 0.000 -0.000 3/12960 430.0 0.855 1.066 0.975 0.000 0.000 -0.000 3/12960 440.0 0.835 1.042 0.952 0.000 0.000 -0.000 3/12960 450.0 0.817 1.019 0.931 0.000 0.000 -0.000 3/12960 460.0 0.799 0.997 0.911 0.000 0.000 -0.000 3/12960 470.0 0.782 0.976 0.892 0.000 0.000 -0.000 3/12960 480.0 0.766 0.956 0.873 0.000 0.000 -0.000 3/12960 490.0 0.750 0.937 0.856 0.000 0.000 -0.000 3/12960 500.0 0.736 0.918 0.839 0.000 0.000 -0.000 3/12960 510.0 0.721 0.900 0.822 0.000 0.000 -0.000 3/12960 520.0 0.707 0.883 0.807 0.000 0.000 -0.000 3/12960 530.0 0.694 0.867 0.791 0.000 0.000 -0.000 3/12960 540.0 0.681 0.851 0.777 0.000 0.000 -0.000 3/12960 550.0 0.669 0.836 0.763 0.000 0.000 -0.000 3/12960 560.0 0.657 0.821 0.749 0.000 0.000 -0.000 3/12960 570.0 0.646 0.806 0.736 0.000 0.000 -0.000 3/12960 580.0 0.635 0.793 0.723 0.000 0.000 -0.000 3/12960 590.0 0.624 0.779 0.711 0.000 0.000 -0.000 3/12960 600.0 0.614 0.766 0.699 0.000 0.000 -0.000 3/12960 610.0 0.604 0.754 0.688 0.000 0.000 -0.000 3/12960 620.0 0.594 0.742 0.677 0.000 0.000 -0.000 3/12960 630.0 0.585 0.730 0.666 0.000 0.000 -0.000 3/12960 640.0 0.575 0.719 0.656 0.000 0.000 -0.000 3/12960 650.0 0.567 0.708 0.646 0.000 0.000 -0.000 3/12960 660.0 0.558 0.697 0.636 0.000 0.000 -0.000 3/12960 670.0 0.550 0.687 0.627 0.000 0.000 -0.000 3/12960 680.0 0.542 0.677 0.618 0.000 0.000 -0.000 3/12960 690.0 0.534 0.667 0.609 0.000 0.000 -0.000 3/12960 700.0 0.526 0.658 0.600 0.000 0.000 -0.000 3/12960 710.0 0.519 0.649 0.592 0.000 0.000 -0.000 3/12960 720.0 0.512 0.640 0.583 0.000 0.000 -0.000 3/12960 730.0 0.505 0.631 0.575 0.000 0.000 -0.000 3/12960 740.0 0.498 0.622 0.568 0.000 0.000 -0.000 3/12960 750.0 0.491 0.614 0.560 0.000 0.000 -0.000 3/12960 760.0 0.485 0.606 0.553 0.000 0.000 -0.000 3/12960 770.0 0.479 0.598 0.546 0.000 0.000 -0.000 3/12960 780.0 0.473 0.591 0.539 0.000 0.000 -0.000 3/12960 790.0 0.467 0.583 0.532 0.000 0.000 -0.000 3/12960 800.0 0.461 0.576 0.525 0.000 0.000 -0.000 3/12960 810.0 0.455 0.569 0.519 0.000 0.000 -0.000 3/12960 820.0 0.450 0.562 0.513 0.000 0.000 -0.000 3/12960 830.0 0.444 0.555 0.506 0.000 0.000 -0.000 3/12960 840.0 0.439 0.549 0.500 0.000 0.000 -0.000 3/12960 850.0 0.434 0.542 0.495 0.000 0.000 -0.000 3/12960 860.0 0.429 0.536 0.489 0.000 0.000 -0.000 3/12960 870.0 0.424 0.530 0.483 0.000 0.000 -0.000 3/12960 880.0 0.419 0.524 0.478 0.000 0.000 -0.000 3/12960 890.0 0.415 0.518 0.472 0.000 0.000 -0.000 3/12960 900.0 0.410 0.512 0.467 0.000 0.000 -0.000 3/12960 910.0 0.405 0.507 0.462 0.000 0.000 -0.000 3/12960 920.0 0.401 0.501 0.457 0.000 0.000 -0.000 3/12960 930.0 0.397 0.496 0.452 0.000 0.000 -0.000 3/12960 940.0 0.393 0.491 0.447 0.000 0.000 -0.000 3/12960 950.0 0.388 0.486 0.443 0.000 0.000 -0.000 3/12960 960.0 0.384 0.481 0.438 0.000 0.000 -0.000 3/12960 970.0 0.380 0.476 0.434 0.000 0.000 -0.000 3/12960 980.0 0.377 0.471 0.429 0.000 0.000 -0.000 3/12960 990.0 0.373 0.466 0.425 0.000 0.000 -0.000 3/12960 1000.0 0.369 0.462 0.421 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:06:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|