----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:18]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.518489730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.644848189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.284930070000000 Atomic positions (fractional): *1 Cl 0.32696020422095 0.93875341306754 0.64409651710502 35.453 2 Cl 0.67303979577905 0.43875341306754 0.35590348289498 35.453 3 Cl 0.82696020422095 0.93875341306754 0.85590348289498 35.453 4 Cl 0.17303979577905 0.43875341306754 0.14409651710502 35.453 *5 Cl 0.04628443553084 0.25000000000000 0.63478142993071 35.453 6 Cl 0.95371556446916 0.75000000000000 0.36521857006929 35.453 7 Cl 0.54628443553084 0.25000000000000 0.86521857006929 35.453 8 Cl 0.45371556446916 0.75000000000000 0.13478142993071 35.453 9 Cl 0.17303979577905 0.06124658693246 0.14409651710502 35.453 10 Cl 0.82696020422095 0.56124658693246 0.85590348289498 35.453 11 Cl 0.67303979577905 0.06124658693246 0.35590348289498 35.453 12 Cl 0.32696020422095 0.56124658693246 0.64409651710502 35.453 *13 Bi 0.57982674879831 0.75000000000000 0.50892892082611 208.980 14 Bi 0.42017325120169 0.25000000000000 0.49107107917389 208.980 15 Bi 0.07982674879831 0.75000000000000 0.99107107917389 208.980 16 Bi 0.92017325120169 0.25000000000000 0.00892892082611 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.518489730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.644848189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.284930070000000 Atomic positions (fractional): *1 Cl 0.32696020422095 0.93875341306754 0.64409651710502 35.453 > 1 2 Cl 0.67303979577905 0.43875341306754 0.35590348289498 35.453 > 2 3 Cl 0.82696020422095 0.93875341306754 0.85590348289498 35.453 > 3 4 Cl 0.17303979577905 0.43875341306754 0.14409651710502 35.453 > 4 *5 Cl 0.04628443553084 0.25000000000000 0.63478142993071 35.453 > 5 6 Cl 0.95371556446916 0.75000000000000 0.36521857006929 35.453 > 6 7 Cl 0.54628443553084 0.25000000000000 0.86521857006929 35.453 > 7 8 Cl 0.45371556446916 0.75000000000000 0.13478142993071 35.453 > 8 9 Cl 0.17303979577905 0.06124658693246 0.14409651710502 35.453 > 9 10 Cl 0.82696020422095 0.56124658693246 0.85590348289498 35.453 > 10 11 Cl 0.67303979577905 0.06124658693246 0.35590348289498 35.453 > 11 12 Cl 0.32696020422095 0.56124658693246 0.64409651710502 35.453 > 12 *13 Bi 0.57982674879831 0.75000000000000 0.50892892082611 208.980 > 13 14 Bi 0.42017325120169 0.25000000000000 0.49107107917389 208.980 > 14 15 Bi 0.07982674879831 0.75000000000000 0.99107107917389 208.980 > 15 16 Bi 0.92017325120169 0.25000000000000 0.00892892082611 208.980 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.036979460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.289696379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.569860139999999 Atomic positions (fractional): *1 Cl 0.16348010211047 0.46937670653377 0.32204825855251 35.453 > 1 2 Cl 0.66348010211047 0.46937670653377 0.32204825855251 35.453 > 1 3 Cl 0.16348010211047 0.96937670653377 0.32204825855251 35.453 > 1 4 Cl 0.66348010211047 0.96937670653377 0.32204825855251 35.453 > 1 5 Cl 0.16348010211047 0.46937670653377 0.82204825855251 35.453 > 1 6 Cl 0.66348010211047 0.46937670653377 0.82204825855251 35.453 > 1 7 Cl 0.16348010211047 0.96937670653377 0.82204825855251 35.453 > 1 8 Cl 0.66348010211047 0.96937670653377 0.82204825855251 35.453 > 1 9 Cl 0.33651989788953 0.21937670653377 0.17795174144749 35.453 > 2 10 Cl 0.83651989788953 0.21937670653377 0.17795174144749 35.453 > 2 11 Cl 0.33651989788953 0.71937670653377 0.17795174144749 35.453 > 2 12 Cl 0.83651989788953 0.71937670653377 0.17795174144749 35.453 > 2 13 Cl 0.33651989788953 0.21937670653377 0.67795174144749 35.453 > 2 14 Cl 0.83651989788953 0.21937670653377 0.67795174144749 35.453 > 2 15 Cl 0.33651989788953 0.71937670653377 0.67795174144749 35.453 > 2 16 Cl 0.83651989788953 0.71937670653377 0.67795174144749 35.453 > 2 17 Cl 0.41348010211047 0.46937670653377 0.42795174144749 35.453 > 3 18 Cl 0.91348010211047 0.46937670653377 0.42795174144749 35.453 > 3 19 Cl 0.41348010211047 0.96937670653377 0.42795174144749 35.453 > 3 20 Cl 0.91348010211047 0.96937670653377 0.42795174144749 35.453 > 3 21 Cl 0.41348010211047 0.46937670653377 0.92795174144749 35.453 > 3 22 Cl 0.91348010211047 0.46937670653377 0.92795174144749 35.453 > 3 23 Cl 0.41348010211047 0.96937670653377 0.92795174144749 35.453 > 3 24 Cl 0.91348010211047 0.96937670653377 0.92795174144749 35.453 > 3 25 Cl 0.08651989788953 0.21937670653377 0.07204825855251 35.453 > 4 26 Cl 0.58651989788953 0.21937670653377 0.07204825855251 35.453 > 4 27 Cl 0.08651989788953 0.71937670653377 0.07204825855251 35.453 > 4 28 Cl 0.58651989788953 0.71937670653377 0.07204825855251 35.453 > 4 29 Cl 0.08651989788953 0.21937670653377 0.57204825855251 35.453 > 4 30 Cl 0.58651989788953 0.21937670653377 0.57204825855251 35.453 > 4 31 Cl 0.08651989788953 0.71937670653377 0.57204825855251 35.453 > 4 32 Cl 0.58651989788953 0.71937670653377 0.57204825855251 35.453 > 4 *33 Cl 0.02314221776542 0.12500000000000 0.31739071496536 35.453 > 5 34 Cl 0.52314221776542 0.12500000000000 0.31739071496536 35.453 > 5 35 Cl 0.02314221776542 0.62500000000000 0.31739071496536 35.453 > 5 36 Cl 0.52314221776542 0.62500000000000 0.31739071496536 35.453 > 5 37 Cl 0.02314221776542 0.12500000000000 0.81739071496536 35.453 > 5 38 Cl 0.52314221776542 0.12500000000000 0.81739071496536 35.453 > 5 39 Cl 0.02314221776542 0.62500000000000 0.81739071496536 35.453 > 5 40 Cl 0.52314221776542 0.62500000000000 0.81739071496536 35.453 > 5 41 Cl 0.47685778223458 0.37500000000000 0.18260928503464 35.453 > 6 42 Cl 0.97685778223458 0.37500000000000 0.18260928503464 35.453 > 6 43 Cl 0.47685778223458 0.87500000000000 0.18260928503464 35.453 > 6 44 Cl 0.97685778223458 0.87500000000000 0.18260928503464 35.453 > 6 45 Cl 0.47685778223458 0.37500000000000 0.68260928503464 35.453 > 6 46 Cl 0.97685778223458 0.37500000000000 0.68260928503464 35.453 > 6 47 Cl 0.47685778223458 0.87500000000000 0.68260928503464 35.453 > 6 48 Cl 0.97685778223458 0.87500000000000 0.68260928503464 35.453 > 6 49 Cl 0.27314221776542 0.12500000000000 0.43260928503464 35.453 > 7 50 Cl 0.77314221776542 0.12500000000000 0.43260928503464 35.453 > 7 51 Cl 0.27314221776542 0.62500000000000 0.43260928503464 35.453 > 7 52 Cl 0.77314221776542 0.62500000000000 0.43260928503464 35.453 > 7 53 Cl 0.27314221776542 0.12500000000000 0.93260928503464 35.453 > 7 54 Cl 0.77314221776542 0.12500000000000 0.93260928503464 35.453 > 7 55 Cl 0.27314221776542 0.62500000000000 0.93260928503464 35.453 > 7 56 Cl 0.77314221776542 0.62500000000000 0.93260928503464 35.453 > 7 57 Cl 0.22685778223458 0.37500000000000 0.06739071496536 35.453 > 8 58 Cl 0.72685778223458 0.37500000000000 0.06739071496536 35.453 > 8 59 Cl 0.22685778223458 0.87500000000000 0.06739071496536 35.453 > 8 60 Cl 0.72685778223458 0.87500000000000 0.06739071496536 35.453 > 8 61 Cl 0.22685778223458 0.37500000000000 0.56739071496536 35.453 > 8 62 Cl 0.72685778223458 0.37500000000000 0.56739071496536 35.453 > 8 63 Cl 0.22685778223458 0.87500000000000 0.56739071496536 35.453 > 8 64 Cl 0.72685778223458 0.87500000000000 0.56739071496536 35.453 > 8 65 Cl 0.08651989788953 0.03062329346623 0.07204825855251 35.453 > 9 66 Cl 0.58651989788953 0.03062329346623 0.07204825855251 35.453 > 9 67 Cl 0.08651989788953 0.53062329346623 0.07204825855251 35.453 > 9 68 Cl 0.58651989788953 0.53062329346623 0.07204825855251 35.453 > 9 69 Cl 0.08651989788953 0.03062329346623 0.57204825855251 35.453 > 9 70 Cl 0.58651989788953 0.03062329346623 0.57204825855251 35.453 > 9 71 Cl 0.08651989788953 0.53062329346623 0.57204825855251 35.453 > 9 72 Cl 0.58651989788953 0.53062329346623 0.57204825855251 35.453 > 9 73 Cl 0.41348010211047 0.28062329346623 0.42795174144749 35.453 > 10 74 Cl 0.91348010211047 0.28062329346623 0.42795174144749 35.453 > 10 75 Cl 0.41348010211047 0.78062329346623 0.42795174144749 35.453 > 10 76 Cl 0.91348010211047 0.78062329346623 0.42795174144749 35.453 > 10 77 Cl 0.41348010211047 0.28062329346623 0.92795174144749 35.453 > 10 78 Cl 0.91348010211047 0.28062329346623 0.92795174144749 35.453 > 10 79 Cl 0.41348010211047 0.78062329346623 0.92795174144749 35.453 > 10 80 Cl 0.91348010211047 0.78062329346623 0.92795174144749 35.453 > 10 81 Cl 0.33651989788953 0.03062329346623 0.17795174144749 35.453 > 11 82 Cl 0.83651989788953 0.03062329346623 0.17795174144749 35.453 > 11 83 Cl 0.33651989788953 0.53062329346623 0.17795174144749 35.453 > 11 84 Cl 0.83651989788953 0.53062329346623 0.17795174144749 35.453 > 11 85 Cl 0.33651989788953 0.03062329346623 0.67795174144749 35.453 > 11 86 Cl 0.83651989788953 0.03062329346623 0.67795174144749 35.453 > 11 87 Cl 0.33651989788953 0.53062329346623 0.67795174144749 35.453 > 11 88 Cl 0.83651989788953 0.53062329346623 0.67795174144749 35.453 > 11 89 Cl 0.16348010211047 0.28062329346623 0.32204825855251 35.453 > 12 90 Cl 0.66348010211047 0.28062329346623 0.32204825855251 35.453 > 12 91 Cl 0.16348010211047 0.78062329346623 0.32204825855251 35.453 > 12 92 Cl 0.66348010211047 0.78062329346623 0.32204825855251 35.453 > 12 93 Cl 0.16348010211047 0.28062329346623 0.82204825855251 35.453 > 12 94 Cl 0.66348010211047 0.28062329346623 0.82204825855251 35.453 > 12 95 Cl 0.16348010211047 0.78062329346623 0.82204825855251 35.453 > 12 96 Cl 0.66348010211047 0.78062329346623 0.82204825855251 35.453 > 12 *97 Bi 0.28991337439915 0.37500000000000 0.25446446041306 208.980 > 13 98 Bi 0.78991337439915 0.37500000000000 0.25446446041306 208.980 > 13 99 Bi 0.28991337439915 0.87500000000000 0.25446446041306 208.980 > 13 100 Bi 0.78991337439915 0.87500000000000 0.25446446041306 208.980 > 13 101 Bi 0.28991337439915 0.37500000000000 0.75446446041306 208.980 > 13 102 Bi 0.78991337439915 0.37500000000000 0.75446446041306 208.980 > 13 103 Bi 0.28991337439915 0.87500000000000 0.75446446041306 208.980 > 13 104 Bi 0.78991337439915 0.87500000000000 0.75446446041306 208.980 > 13 105 Bi 0.21008662560085 0.12500000000000 0.24553553958694 208.980 > 14 106 Bi 0.71008662560085 0.12500000000000 0.24553553958694 208.980 > 14 107 Bi 0.21008662560085 0.62500000000000 0.24553553958694 208.980 > 14 108 Bi 0.71008662560085 0.62500000000000 0.24553553958694 208.980 > 14 109 Bi 0.21008662560085 0.12500000000000 0.74553553958694 208.980 > 14 110 Bi 0.71008662560085 0.12500000000000 0.74553553958694 208.980 > 14 111 Bi 0.21008662560085 0.62500000000000 0.74553553958694 208.980 > 14 112 Bi 0.71008662560085 0.62500000000000 0.74553553958694 208.980 > 14 113 Bi 0.03991337439915 0.37500000000000 0.49553553958694 208.980 > 15 114 Bi 0.53991337439915 0.37500000000000 0.49553553958694 208.980 > 15 115 Bi 0.03991337439915 0.87500000000000 0.49553553958694 208.980 > 15 116 Bi 0.53991337439915 0.87500000000000 0.49553553958694 208.980 > 15 117 Bi 0.03991337439915 0.37500000000000 0.99553553958694 208.980 > 15 118 Bi 0.53991337439915 0.37500000000000 0.99553553958694 208.980 > 15 119 Bi 0.03991337439915 0.87500000000000 0.99553553958694 208.980 > 15 120 Bi 0.53991337439915 0.87500000000000 0.99553553958694 208.980 > 15 121 Bi 0.46008662560085 0.12500000000000 0.00446446041306 208.980 > 16 122 Bi 0.96008662560085 0.12500000000000 0.00446446041306 208.980 > 16 123 Bi 0.46008662560085 0.62500000000000 0.00446446041306 208.980 > 16 124 Bi 0.96008662560085 0.62500000000000 0.00446446041306 208.980 > 16 125 Bi 0.46008662560085 0.12500000000000 0.50446446041306 208.980 > 16 126 Bi 0.96008662560085 0.12500000000000 0.50446446041306 208.980 > 16 127 Bi 0.46008662560085 0.62500000000000 0.50446446041306 208.980 > 16 128 Bi 0.96008662560085 0.62500000000000 0.50446446041306 208.980 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2729014 0.0000000 0.0000000 0.0000000 6.0768826 0.0000000 0.0000000 0.0000000 4.9060263 -------------------------- Born effective charges -------------------------- 1 Cl -1.4713974 0.1273394 0.6377283 0.4332209 -2.5692805 0.3491715 0.8264614 0.1232002 -1.0606436 2 Cl -1.4713974 -0.1273394 0.6377283 -0.4332209 -2.5692805 -0.3491715 0.8264614 -0.1232002 -1.0606436 3 Cl -1.4713974 0.1273394 -0.6377283 0.4332209 -2.5692805 -0.3491715 -0.8264614 -0.1232002 -1.0606436 4 Cl -1.4713974 -0.1273394 -0.6377283 -0.4332209 -2.5692805 0.3491715 -0.8264614 0.1232002 -1.0606436 5 Cl -1.7838018 0.0000000 1.3461655 0.0000000 -0.5917254 0.0000000 1.1766288 0.0000000 -2.0437167 6 Cl -1.7838018 0.0000000 1.3461655 0.0000000 -0.5917254 0.0000000 1.1766288 0.0000000 -2.0437167 7 Cl -1.7838018 0.0000000 -1.3461655 0.0000000 -0.5917254 0.0000000 -1.1766288 0.0000000 -2.0437167 8 Cl -1.7838018 0.0000000 -1.3461655 0.0000000 -0.5917254 0.0000000 -1.1766288 0.0000000 -2.0437167 9 Cl -1.4713974 0.1273394 -0.6377283 0.4332209 -2.5692805 -0.3491715 -0.8264614 -0.1232002 -1.0606436 10 Cl -1.4713974 -0.1273394 -0.6377283 -0.4332209 -2.5692805 0.3491715 -0.8264614 0.1232002 -1.0606436 11 Cl -1.4713974 0.1273394 0.6377283 0.4332209 -2.5692805 0.3491715 0.8264614 0.1232002 -1.0606436 12 Cl -1.4713974 -0.1273394 0.6377283 -0.4332209 -2.5692805 -0.3491715 0.8264614 -0.1232002 -1.0606436 13 Bi 4.7265967 0.0000000 0.6937872 0.0000000 5.7302864 0.0000000 -0.4916969 0.0000000 4.1650038 14 Bi 4.7265967 0.0000000 0.6937872 0.0000000 5.7302864 0.0000000 -0.4916969 0.0000000 4.1650038 15 Bi 4.7265967 0.0000000 -0.6937872 0.0000000 5.7302864 0.0000000 0.4916969 0.0000000 4.1650038 16 Bi 4.7265967 0.0000000 -0.6937872 0.0000000 5.7302864 0.0000000 0.4916969 0.0000000 4.1650038 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1240 Number of blocks in projector: 1240 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: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1240, 1221), data: False |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 1.671 Solver_block: 200 / 240 - Time: 1.693 Solver_block: 240 / 240 - Time: 0.739 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.130 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1240 Number of blocks in projector: 1240 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: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1240, 1221), data: False |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:13:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:35]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.518489730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.644848189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.284930070000000 Atomic positions (fractional): 1 Cl 0.32696020422095 0.93875341306754 0.64409651710502 35.453 2 Cl 0.67303979577905 0.43875341306754 0.35590348289498 35.453 3 Cl 0.82696020422095 0.93875341306754 0.85590348289498 35.453 4 Cl 0.17303979577905 0.43875341306754 0.14409651710502 35.453 5 Cl 0.04628443553084 0.25000000000000 0.63478142993071 35.453 6 Cl 0.95371556446916 0.75000000000000 0.36521857006929 35.453 7 Cl 0.54628443553084 0.25000000000000 0.86521857006929 35.453 8 Cl 0.45371556446916 0.75000000000000 0.13478142993071 35.453 9 Cl 0.17303979577905 0.06124658693246 0.14409651710502 35.453 10 Cl 0.82696020422095 0.56124658693246 0.85590348289498 35.453 11 Cl 0.67303979577905 0.06124658693246 0.35590348289498 35.453 12 Cl 0.32696020422095 0.56124658693246 0.64409651710502 35.453 13 Bi 0.57982674879831 0.75000000000000 0.50892892082611 208.980 14 Bi 0.42017325120169 0.25000000000000 0.49107107917389 208.980 15 Bi 0.07982674879831 0.75000000000000 0.99107107917389 208.980 16 Bi 0.92017325120169 0.25000000000000 0.00892892082611 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.036979460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.289696379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.569860139999999 Atomic positions (fractional): 1 Cl 0.16348010211047 0.46937670653377 0.32204825855251 35.453 > 1 2 Cl 0.66348010211047 0.46937670653377 0.32204825855251 35.453 > 1 3 Cl 0.16348010211047 0.96937670653377 0.32204825855251 35.453 > 1 4 Cl 0.66348010211047 0.96937670653377 0.32204825855251 35.453 > 1 5 Cl 0.16348010211047 0.46937670653377 0.82204825855251 35.453 > 1 6 Cl 0.66348010211047 0.46937670653377 0.82204825855251 35.453 > 1 7 Cl 0.16348010211047 0.96937670653377 0.82204825855251 35.453 > 1 8 Cl 0.66348010211047 0.96937670653377 0.82204825855251 35.453 > 1 9 Cl 0.33651989788953 0.21937670653377 0.17795174144749 35.453 > 9 10 Cl 0.83651989788953 0.21937670653377 0.17795174144749 35.453 > 9 11 Cl 0.33651989788953 0.71937670653377 0.17795174144749 35.453 > 9 12 Cl 0.83651989788953 0.71937670653377 0.17795174144749 35.453 > 9 13 Cl 0.33651989788953 0.21937670653377 0.67795174144749 35.453 > 9 14 Cl 0.83651989788953 0.21937670653377 0.67795174144749 35.453 > 9 15 Cl 0.33651989788953 0.71937670653377 0.67795174144749 35.453 > 9 16 Cl 0.83651989788953 0.71937670653377 0.67795174144749 35.453 > 9 17 Cl 0.41348010211047 0.46937670653377 0.42795174144749 35.453 > 17 18 Cl 0.91348010211047 0.46937670653377 0.42795174144749 35.453 > 17 19 Cl 0.41348010211047 0.96937670653377 0.42795174144749 35.453 > 17 20 Cl 0.91348010211047 0.96937670653377 0.42795174144749 35.453 > 17 21 Cl 0.41348010211047 0.46937670653377 0.92795174144749 35.453 > 17 22 Cl 0.91348010211047 0.46937670653377 0.92795174144749 35.453 > 17 23 Cl 0.41348010211047 0.96937670653377 0.92795174144749 35.453 > 17 24 Cl 0.91348010211047 0.96937670653377 0.92795174144749 35.453 > 17 25 Cl 0.08651989788953 0.21937670653377 0.07204825855251 35.453 > 25 26 Cl 0.58651989788953 0.21937670653377 0.07204825855251 35.453 > 25 27 Cl 0.08651989788953 0.71937670653377 0.07204825855251 35.453 > 25 28 Cl 0.58651989788953 0.71937670653377 0.07204825855251 35.453 > 25 29 Cl 0.08651989788953 0.21937670653377 0.57204825855251 35.453 > 25 30 Cl 0.58651989788953 0.21937670653377 0.57204825855251 35.453 > 25 31 Cl 0.08651989788953 0.71937670653377 0.57204825855251 35.453 > 25 32 Cl 0.58651989788953 0.71937670653377 0.57204825855251 35.453 > 25 33 Cl 0.02314221776542 0.12500000000000 0.31739071496536 35.453 > 33 34 Cl 0.52314221776542 0.12500000000000 0.31739071496536 35.453 > 33 35 Cl 0.02314221776542 0.62500000000000 0.31739071496536 35.453 > 33 36 Cl 0.52314221776542 0.62500000000000 0.31739071496536 35.453 > 33 37 Cl 0.02314221776542 0.12500000000000 0.81739071496536 35.453 > 33 38 Cl 0.52314221776542 0.12500000000000 0.81739071496536 35.453 > 33 39 Cl 0.02314221776542 0.62500000000000 0.81739071496536 35.453 > 33 40 Cl 0.52314221776542 0.62500000000000 0.81739071496536 35.453 > 33 41 Cl 0.47685778223458 0.37500000000000 0.18260928503464 35.453 > 41 42 Cl 0.97685778223458 0.37500000000000 0.18260928503464 35.453 > 41 43 Cl 0.47685778223458 0.87500000000000 0.18260928503464 35.453 > 41 44 Cl 0.97685778223458 0.87500000000000 0.18260928503464 35.453 > 41 45 Cl 0.47685778223458 0.37500000000000 0.68260928503464 35.453 > 41 46 Cl 0.97685778223458 0.37500000000000 0.68260928503464 35.453 > 41 47 Cl 0.47685778223458 0.87500000000000 0.68260928503464 35.453 > 41 48 Cl 0.97685778223458 0.87500000000000 0.68260928503464 35.453 > 41 49 Cl 0.27314221776542 0.12500000000000 0.43260928503464 35.453 > 49 50 Cl 0.77314221776542 0.12500000000000 0.43260928503464 35.453 > 49 51 Cl 0.27314221776542 0.62500000000000 0.43260928503464 35.453 > 49 52 Cl 0.77314221776542 0.62500000000000 0.43260928503464 35.453 > 49 53 Cl 0.27314221776542 0.12500000000000 0.93260928503464 35.453 > 49 54 Cl 0.77314221776542 0.12500000000000 0.93260928503464 35.453 > 49 55 Cl 0.27314221776542 0.62500000000000 0.93260928503464 35.453 > 49 56 Cl 0.77314221776542 0.62500000000000 0.93260928503464 35.453 > 49 57 Cl 0.22685778223458 0.37500000000000 0.06739071496536 35.453 > 57 58 Cl 0.72685778223458 0.37500000000000 0.06739071496536 35.453 > 57 59 Cl 0.22685778223458 0.87500000000000 0.06739071496536 35.453 > 57 60 Cl 0.72685778223458 0.87500000000000 0.06739071496536 35.453 > 57 61 Cl 0.22685778223458 0.37500000000000 0.56739071496536 35.453 > 57 62 Cl 0.72685778223458 0.37500000000000 0.56739071496536 35.453 > 57 63 Cl 0.22685778223458 0.87500000000000 0.56739071496536 35.453 > 57 64 Cl 0.72685778223458 0.87500000000000 0.56739071496536 35.453 > 57 65 Cl 0.08651989788953 0.03062329346623 0.07204825855251 35.453 > 65 66 Cl 0.58651989788953 0.03062329346623 0.07204825855251 35.453 > 65 67 Cl 0.08651989788953 0.53062329346623 0.07204825855251 35.453 > 65 68 Cl 0.58651989788953 0.53062329346623 0.07204825855251 35.453 > 65 69 Cl 0.08651989788953 0.03062329346623 0.57204825855251 35.453 > 65 70 Cl 0.58651989788953 0.03062329346623 0.57204825855251 35.453 > 65 71 Cl 0.08651989788953 0.53062329346623 0.57204825855251 35.453 > 65 72 Cl 0.58651989788953 0.53062329346623 0.57204825855251 35.453 > 65 73 Cl 0.41348010211047 0.28062329346623 0.42795174144749 35.453 > 73 74 Cl 0.91348010211047 0.28062329346623 0.42795174144749 35.453 > 73 75 Cl 0.41348010211047 0.78062329346623 0.42795174144749 35.453 > 73 76 Cl 0.91348010211047 0.78062329346623 0.42795174144749 35.453 > 73 77 Cl 0.41348010211047 0.28062329346623 0.92795174144749 35.453 > 73 78 Cl 0.91348010211047 0.28062329346623 0.92795174144749 35.453 > 73 79 Cl 0.41348010211047 0.78062329346623 0.92795174144749 35.453 > 73 80 Cl 0.91348010211047 0.78062329346623 0.92795174144749 35.453 > 73 81 Cl 0.33651989788953 0.03062329346623 0.17795174144749 35.453 > 81 82 Cl 0.83651989788953 0.03062329346623 0.17795174144749 35.453 > 81 83 Cl 0.33651989788953 0.53062329346623 0.17795174144749 35.453 > 81 84 Cl 0.83651989788953 0.53062329346623 0.17795174144749 35.453 > 81 85 Cl 0.33651989788953 0.03062329346623 0.67795174144749 35.453 > 81 86 Cl 0.83651989788953 0.03062329346623 0.67795174144749 35.453 > 81 87 Cl 0.33651989788953 0.53062329346623 0.67795174144749 35.453 > 81 88 Cl 0.83651989788953 0.53062329346623 0.67795174144749 35.453 > 81 89 Cl 0.16348010211047 0.28062329346623 0.32204825855251 35.453 > 89 90 Cl 0.66348010211047 0.28062329346623 0.32204825855251 35.453 > 89 91 Cl 0.16348010211047 0.78062329346623 0.32204825855251 35.453 > 89 92 Cl 0.66348010211047 0.78062329346623 0.32204825855251 35.453 > 89 93 Cl 0.16348010211047 0.28062329346623 0.82204825855251 35.453 > 89 94 Cl 0.66348010211047 0.28062329346623 0.82204825855251 35.453 > 89 95 Cl 0.16348010211047 0.78062329346623 0.82204825855251 35.453 > 89 96 Cl 0.66348010211047 0.78062329346623 0.82204825855251 35.453 > 89 97 Bi 0.28991337439915 0.37500000000000 0.25446446041306 208.980 > 97 98 Bi 0.78991337439915 0.37500000000000 0.25446446041306 208.980 > 97 99 Bi 0.28991337439915 0.87500000000000 0.25446446041306 208.980 > 97 100 Bi 0.78991337439915 0.87500000000000 0.25446446041306 208.980 > 97 101 Bi 0.28991337439915 0.37500000000000 0.75446446041306 208.980 > 97 102 Bi 0.78991337439915 0.37500000000000 0.75446446041306 208.980 > 97 103 Bi 0.28991337439915 0.87500000000000 0.75446446041306 208.980 > 97 104 Bi 0.78991337439915 0.87500000000000 0.75446446041306 208.980 > 97 105 Bi 0.21008662560085 0.12500000000000 0.24553553958694 208.980 > 105 106 Bi 0.71008662560085 0.12500000000000 0.24553553958694 208.980 > 105 107 Bi 0.21008662560085 0.62500000000000 0.24553553958694 208.980 > 105 108 Bi 0.71008662560085 0.62500000000000 0.24553553958694 208.980 > 105 109 Bi 0.21008662560085 0.12500000000000 0.74553553958694 208.980 > 105 110 Bi 0.71008662560085 0.12500000000000 0.74553553958694 208.980 > 105 111 Bi 0.21008662560085 0.62500000000000 0.74553553958694 208.980 > 105 112 Bi 0.71008662560085 0.62500000000000 0.74553553958694 208.980 > 105 113 Bi 0.03991337439915 0.37500000000000 0.49553553958694 208.980 > 113 114 Bi 0.53991337439915 0.37500000000000 0.49553553958694 208.980 > 113 115 Bi 0.03991337439915 0.87500000000000 0.49553553958694 208.980 > 113 116 Bi 0.53991337439915 0.87500000000000 0.49553553958694 208.980 > 113 117 Bi 0.03991337439915 0.37500000000000 0.99553553958694 208.980 > 113 118 Bi 0.53991337439915 0.37500000000000 0.99553553958694 208.980 > 113 119 Bi 0.03991337439915 0.87500000000000 0.99553553958694 208.980 > 113 120 Bi 0.53991337439915 0.87500000000000 0.99553553958694 208.980 > 113 121 Bi 0.46008662560085 0.12500000000000 0.00446446041306 208.980 > 121 122 Bi 0.96008662560085 0.12500000000000 0.00446446041306 208.980 > 121 123 Bi 0.46008662560085 0.62500000000000 0.00446446041306 208.980 > 121 124 Bi 0.96008662560085 0.62500000000000 0.00446446041306 208.980 > 121 125 Bi 0.46008662560085 0.12500000000000 0.50446446041306 208.980 > 121 126 Bi 0.96008662560085 0.12500000000000 0.50446446041306 208.980 > 121 127 Bi 0.46008662560085 0.62500000000000 0.50446446041306 208.980 > 121 128 Bi 0.96008662560085 0.62500000000000 0.50446446041306 208.980 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2729014 0.0000000 0.0000000 0.0000000 6.0768826 0.0000000 0.0000000 0.0000000 4.9060263 -------------------------- Born effective charges -------------------------- 1 Cl -1.4713974 0.1273394 0.6377283 0.4332209 -2.5692805 0.3491715 0.8264614 0.1232002 -1.0606436 2 Cl -1.4713974 -0.1273394 0.6377283 -0.4332209 -2.5692805 -0.3491715 0.8264614 -0.1232002 -1.0606436 3 Cl -1.4713974 0.1273394 -0.6377283 0.4332209 -2.5692805 -0.3491715 -0.8264614 -0.1232002 -1.0606436 4 Cl -1.4713974 -0.1273394 -0.6377283 -0.4332209 -2.5692805 0.3491715 -0.8264614 0.1232002 -1.0606436 5 Cl -1.7838018 0.0000000 1.3461655 0.0000000 -0.5917254 0.0000000 1.1766288 0.0000000 -2.0437167 6 Cl -1.7838018 0.0000000 1.3461655 0.0000000 -0.5917254 0.0000000 1.1766288 0.0000000 -2.0437167 7 Cl -1.7838018 0.0000000 -1.3461655 0.0000000 -0.5917254 0.0000000 -1.1766288 0.0000000 -2.0437167 8 Cl -1.7838018 0.0000000 -1.3461655 0.0000000 -0.5917254 0.0000000 -1.1766288 0.0000000 -2.0437167 9 Cl -1.4713974 0.1273394 -0.6377283 0.4332209 -2.5692805 -0.3491715 -0.8264614 -0.1232002 -1.0606436 10 Cl -1.4713974 -0.1273394 -0.6377283 -0.4332209 -2.5692805 0.3491715 -0.8264614 0.1232002 -1.0606436 11 Cl -1.4713974 0.1273394 0.6377283 0.4332209 -2.5692805 0.3491715 0.8264614 0.1232002 -1.0606436 12 Cl -1.4713974 -0.1273394 0.6377283 -0.4332209 -2.5692805 -0.3491715 0.8264614 -0.1232002 -1.0606436 13 Bi 4.7265967 0.0000000 0.6937872 0.0000000 5.7302864 0.0000000 -0.4916969 0.0000000 4.1650038 14 Bi 4.7265967 0.0000000 0.6937872 0.0000000 5.7302864 0.0000000 -0.4916969 0.0000000 4.1650038 15 Bi 4.7265967 0.0000000 -0.6937872 0.0000000 5.7302864 0.0000000 0.4916969 0.0000000 4.1650038 16 Bi 4.7265967 0.0000000 -0.6937872 0.0000000 5.7302864 0.0000000 0.4916969 0.0000000 4.1650038 ---------------------------------------------------------------------------- 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[ 33, 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: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (xz) 0.00000003 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:50]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.518489730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.644848189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.284930070000000 Atomic positions (fractional): 1 Cl 0.32696020422095 0.93875341306754 0.64409651710502 35.453 2 Cl 0.67303979577905 0.43875341306754 0.35590348289498 35.453 3 Cl 0.82696020422095 0.93875341306754 0.85590348289498 35.453 4 Cl 0.17303979577905 0.43875341306754 0.14409651710502 35.453 5 Cl 0.04628443553084 0.25000000000000 0.63478142993071 35.453 6 Cl 0.95371556446916 0.75000000000000 0.36521857006929 35.453 7 Cl 0.54628443553084 0.25000000000000 0.86521857006929 35.453 8 Cl 0.45371556446916 0.75000000000000 0.13478142993071 35.453 9 Cl 0.17303979577905 0.06124658693246 0.14409651710502 35.453 10 Cl 0.82696020422095 0.56124658693246 0.85590348289498 35.453 11 Cl 0.67303979577905 0.06124658693246 0.35590348289498 35.453 12 Cl 0.32696020422095 0.56124658693246 0.64409651710502 35.453 13 Bi 0.57982674879831 0.75000000000000 0.50892892082611 208.980 14 Bi 0.42017325120169 0.25000000000000 0.49107107917389 208.980 15 Bi 0.07982674879831 0.75000000000000 0.99107107917389 208.980 16 Bi 0.92017325120169 0.25000000000000 0.00892892082611 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.036979460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.289696379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.569860139999999 Atomic positions (fractional): 1 Cl 0.16348010211047 0.46937670653377 0.32204825855251 35.453 > 1 2 Cl 0.66348010211047 0.46937670653377 0.32204825855251 35.453 > 1 3 Cl 0.16348010211047 0.96937670653377 0.32204825855251 35.453 > 1 4 Cl 0.66348010211047 0.96937670653377 0.32204825855251 35.453 > 1 5 Cl 0.16348010211047 0.46937670653377 0.82204825855251 35.453 > 1 6 Cl 0.66348010211047 0.46937670653377 0.82204825855251 35.453 > 1 7 Cl 0.16348010211047 0.96937670653377 0.82204825855251 35.453 > 1 8 Cl 0.66348010211047 0.96937670653377 0.82204825855251 35.453 > 1 9 Cl 0.33651989788953 0.21937670653377 0.17795174144749 35.453 > 9 10 Cl 0.83651989788953 0.21937670653377 0.17795174144749 35.453 > 9 11 Cl 0.33651989788953 0.71937670653377 0.17795174144749 35.453 > 9 12 Cl 0.83651989788953 0.71937670653377 0.17795174144749 35.453 > 9 13 Cl 0.33651989788953 0.21937670653377 0.67795174144749 35.453 > 9 14 Cl 0.83651989788953 0.21937670653377 0.67795174144749 35.453 > 9 15 Cl 0.33651989788953 0.71937670653377 0.67795174144749 35.453 > 9 16 Cl 0.83651989788953 0.71937670653377 0.67795174144749 35.453 > 9 17 Cl 0.41348010211047 0.46937670653377 0.42795174144749 35.453 > 17 18 Cl 0.91348010211047 0.46937670653377 0.42795174144749 35.453 > 17 19 Cl 0.41348010211047 0.96937670653377 0.42795174144749 35.453 > 17 20 Cl 0.91348010211047 0.96937670653377 0.42795174144749 35.453 > 17 21 Cl 0.41348010211047 0.46937670653377 0.92795174144749 35.453 > 17 22 Cl 0.91348010211047 0.46937670653377 0.92795174144749 35.453 > 17 23 Cl 0.41348010211047 0.96937670653377 0.92795174144749 35.453 > 17 24 Cl 0.91348010211047 0.96937670653377 0.92795174144749 35.453 > 17 25 Cl 0.08651989788953 0.21937670653377 0.07204825855251 35.453 > 25 26 Cl 0.58651989788953 0.21937670653377 0.07204825855251 35.453 > 25 27 Cl 0.08651989788953 0.71937670653377 0.07204825855251 35.453 > 25 28 Cl 0.58651989788953 0.71937670653377 0.07204825855251 35.453 > 25 29 Cl 0.08651989788953 0.21937670653377 0.57204825855251 35.453 > 25 30 Cl 0.58651989788953 0.21937670653377 0.57204825855251 35.453 > 25 31 Cl 0.08651989788953 0.71937670653377 0.57204825855251 35.453 > 25 32 Cl 0.58651989788953 0.71937670653377 0.57204825855251 35.453 > 25 33 Cl 0.02314221776542 0.12500000000000 0.31739071496536 35.453 > 33 34 Cl 0.52314221776542 0.12500000000000 0.31739071496536 35.453 > 33 35 Cl 0.02314221776542 0.62500000000000 0.31739071496536 35.453 > 33 36 Cl 0.52314221776542 0.62500000000000 0.31739071496536 35.453 > 33 37 Cl 0.02314221776542 0.12500000000000 0.81739071496536 35.453 > 33 38 Cl 0.52314221776542 0.12500000000000 0.81739071496536 35.453 > 33 39 Cl 0.02314221776542 0.62500000000000 0.81739071496536 35.453 > 33 40 Cl 0.52314221776542 0.62500000000000 0.81739071496536 35.453 > 33 41 Cl 0.47685778223458 0.37500000000000 0.18260928503464 35.453 > 41 42 Cl 0.97685778223458 0.37500000000000 0.18260928503464 35.453 > 41 43 Cl 0.47685778223458 0.87500000000000 0.18260928503464 35.453 > 41 44 Cl 0.97685778223458 0.87500000000000 0.18260928503464 35.453 > 41 45 Cl 0.47685778223458 0.37500000000000 0.68260928503464 35.453 > 41 46 Cl 0.97685778223458 0.37500000000000 0.68260928503464 35.453 > 41 47 Cl 0.47685778223458 0.87500000000000 0.68260928503464 35.453 > 41 48 Cl 0.97685778223458 0.87500000000000 0.68260928503464 35.453 > 41 49 Cl 0.27314221776542 0.12500000000000 0.43260928503464 35.453 > 49 50 Cl 0.77314221776542 0.12500000000000 0.43260928503464 35.453 > 49 51 Cl 0.27314221776542 0.62500000000000 0.43260928503464 35.453 > 49 52 Cl 0.77314221776542 0.62500000000000 0.43260928503464 35.453 > 49 53 Cl 0.27314221776542 0.12500000000000 0.93260928503464 35.453 > 49 54 Cl 0.77314221776542 0.12500000000000 0.93260928503464 35.453 > 49 55 Cl 0.27314221776542 0.62500000000000 0.93260928503464 35.453 > 49 56 Cl 0.77314221776542 0.62500000000000 0.93260928503464 35.453 > 49 57 Cl 0.22685778223458 0.37500000000000 0.06739071496536 35.453 > 57 58 Cl 0.72685778223458 0.37500000000000 0.06739071496536 35.453 > 57 59 Cl 0.22685778223458 0.87500000000000 0.06739071496536 35.453 > 57 60 Cl 0.72685778223458 0.87500000000000 0.06739071496536 35.453 > 57 61 Cl 0.22685778223458 0.37500000000000 0.56739071496536 35.453 > 57 62 Cl 0.72685778223458 0.37500000000000 0.56739071496536 35.453 > 57 63 Cl 0.22685778223458 0.87500000000000 0.56739071496536 35.453 > 57 64 Cl 0.72685778223458 0.87500000000000 0.56739071496536 35.453 > 57 65 Cl 0.08651989788953 0.03062329346623 0.07204825855251 35.453 > 65 66 Cl 0.58651989788953 0.03062329346623 0.07204825855251 35.453 > 65 67 Cl 0.08651989788953 0.53062329346623 0.07204825855251 35.453 > 65 68 Cl 0.58651989788953 0.53062329346623 0.07204825855251 35.453 > 65 69 Cl 0.08651989788953 0.03062329346623 0.57204825855251 35.453 > 65 70 Cl 0.58651989788953 0.03062329346623 0.57204825855251 35.453 > 65 71 Cl 0.08651989788953 0.53062329346623 0.57204825855251 35.453 > 65 72 Cl 0.58651989788953 0.53062329346623 0.57204825855251 35.453 > 65 73 Cl 0.41348010211047 0.28062329346623 0.42795174144749 35.453 > 73 74 Cl 0.91348010211047 0.28062329346623 0.42795174144749 35.453 > 73 75 Cl 0.41348010211047 0.78062329346623 0.42795174144749 35.453 > 73 76 Cl 0.91348010211047 0.78062329346623 0.42795174144749 35.453 > 73 77 Cl 0.41348010211047 0.28062329346623 0.92795174144749 35.453 > 73 78 Cl 0.91348010211047 0.28062329346623 0.92795174144749 35.453 > 73 79 Cl 0.41348010211047 0.78062329346623 0.92795174144749 35.453 > 73 80 Cl 0.91348010211047 0.78062329346623 0.92795174144749 35.453 > 73 81 Cl 0.33651989788953 0.03062329346623 0.17795174144749 35.453 > 81 82 Cl 0.83651989788953 0.03062329346623 0.17795174144749 35.453 > 81 83 Cl 0.33651989788953 0.53062329346623 0.17795174144749 35.453 > 81 84 Cl 0.83651989788953 0.53062329346623 0.17795174144749 35.453 > 81 85 Cl 0.33651989788953 0.03062329346623 0.67795174144749 35.453 > 81 86 Cl 0.83651989788953 0.03062329346623 0.67795174144749 35.453 > 81 87 Cl 0.33651989788953 0.53062329346623 0.67795174144749 35.453 > 81 88 Cl 0.83651989788953 0.53062329346623 0.67795174144749 35.453 > 81 89 Cl 0.16348010211047 0.28062329346623 0.32204825855251 35.453 > 89 90 Cl 0.66348010211047 0.28062329346623 0.32204825855251 35.453 > 89 91 Cl 0.16348010211047 0.78062329346623 0.32204825855251 35.453 > 89 92 Cl 0.66348010211047 0.78062329346623 0.32204825855251 35.453 > 89 93 Cl 0.16348010211047 0.28062329346623 0.82204825855251 35.453 > 89 94 Cl 0.66348010211047 0.28062329346623 0.82204825855251 35.453 > 89 95 Cl 0.16348010211047 0.78062329346623 0.82204825855251 35.453 > 89 96 Cl 0.66348010211047 0.78062329346623 0.82204825855251 35.453 > 89 97 Bi 0.28991337439915 0.37500000000000 0.25446446041306 208.980 > 97 98 Bi 0.78991337439915 0.37500000000000 0.25446446041306 208.980 > 97 99 Bi 0.28991337439915 0.87500000000000 0.25446446041306 208.980 > 97 100 Bi 0.78991337439915 0.87500000000000 0.25446446041306 208.980 > 97 101 Bi 0.28991337439915 0.37500000000000 0.75446446041306 208.980 > 97 102 Bi 0.78991337439915 0.37500000000000 0.75446446041306 208.980 > 97 103 Bi 0.28991337439915 0.87500000000000 0.75446446041306 208.980 > 97 104 Bi 0.78991337439915 0.87500000000000 0.75446446041306 208.980 > 97 105 Bi 0.21008662560085 0.12500000000000 0.24553553958694 208.980 > 105 106 Bi 0.71008662560085 0.12500000000000 0.24553553958694 208.980 > 105 107 Bi 0.21008662560085 0.62500000000000 0.24553553958694 208.980 > 105 108 Bi 0.71008662560085 0.62500000000000 0.24553553958694 208.980 > 105 109 Bi 0.21008662560085 0.12500000000000 0.74553553958694 208.980 > 105 110 Bi 0.71008662560085 0.12500000000000 0.74553553958694 208.980 > 105 111 Bi 0.21008662560085 0.62500000000000 0.74553553958694 208.980 > 105 112 Bi 0.71008662560085 0.62500000000000 0.74553553958694 208.980 > 105 113 Bi 0.03991337439915 0.37500000000000 0.49553553958694 208.980 > 113 114 Bi 0.53991337439915 0.37500000000000 0.49553553958694 208.980 > 113 115 Bi 0.03991337439915 0.87500000000000 0.49553553958694 208.980 > 113 116 Bi 0.53991337439915 0.87500000000000 0.49553553958694 208.980 > 113 117 Bi 0.03991337439915 0.37500000000000 0.99553553958694 208.980 > 113 118 Bi 0.53991337439915 0.37500000000000 0.99553553958694 208.980 > 113 119 Bi 0.03991337439915 0.87500000000000 0.99553553958694 208.980 > 113 120 Bi 0.53991337439915 0.87500000000000 0.99553553958694 208.980 > 113 121 Bi 0.46008662560085 0.12500000000000 0.00446446041306 208.980 > 121 122 Bi 0.96008662560085 0.12500000000000 0.00446446041306 208.980 > 121 123 Bi 0.46008662560085 0.62500000000000 0.00446446041306 208.980 > 121 124 Bi 0.96008662560085 0.62500000000000 0.00446446041306 208.980 > 121 125 Bi 0.46008662560085 0.12500000000000 0.50446446041306 208.980 > 121 126 Bi 0.96008662560085 0.12500000000000 0.50446446041306 208.980 > 121 127 Bi 0.46008662560085 0.62500000000000 0.50446446041306 208.980 > 121 128 Bi 0.96008662560085 0.62500000000000 0.50446446041306 208.980 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2729014 0.0000000 0.0000000 0.0000000 6.0768826 0.0000000 0.0000000 0.0000000 4.9060263 -------------------------- Born effective charges -------------------------- 1 Cl -1.4713974 0.1273394 0.6377283 0.4332209 -2.5692805 0.3491715 0.8264614 0.1232002 -1.0606436 2 Cl -1.4713974 -0.1273394 0.6377283 -0.4332209 -2.5692805 -0.3491715 0.8264614 -0.1232002 -1.0606436 3 Cl -1.4713974 0.1273394 -0.6377283 0.4332209 -2.5692805 -0.3491715 -0.8264614 -0.1232002 -1.0606436 4 Cl -1.4713974 -0.1273394 -0.6377283 -0.4332209 -2.5692805 0.3491715 -0.8264614 0.1232002 -1.0606436 5 Cl -1.7838018 0.0000000 1.3461655 0.0000000 -0.5917254 0.0000000 1.1766288 0.0000000 -2.0437167 6 Cl -1.7838018 0.0000000 1.3461655 0.0000000 -0.5917254 0.0000000 1.1766288 0.0000000 -2.0437167 7 Cl -1.7838018 0.0000000 -1.3461655 0.0000000 -0.5917254 0.0000000 -1.1766288 0.0000000 -2.0437167 8 Cl -1.7838018 0.0000000 -1.3461655 0.0000000 -0.5917254 0.0000000 -1.1766288 0.0000000 -2.0437167 9 Cl -1.4713974 0.1273394 -0.6377283 0.4332209 -2.5692805 -0.3491715 -0.8264614 -0.1232002 -1.0606436 10 Cl -1.4713974 -0.1273394 -0.6377283 -0.4332209 -2.5692805 0.3491715 -0.8264614 0.1232002 -1.0606436 11 Cl -1.4713974 0.1273394 0.6377283 0.4332209 -2.5692805 0.3491715 0.8264614 0.1232002 -1.0606436 12 Cl -1.4713974 -0.1273394 0.6377283 -0.4332209 -2.5692805 -0.3491715 0.8264614 -0.1232002 -1.0606436 13 Bi 4.7265967 0.0000000 0.6937872 0.0000000 5.7302864 0.0000000 -0.4916969 0.0000000 4.1650038 14 Bi 4.7265967 0.0000000 0.6937872 0.0000000 5.7302864 0.0000000 -0.4916969 0.0000000 4.1650038 15 Bi 4.7265967 0.0000000 -0.6937872 0.0000000 5.7302864 0.0000000 0.4916969 0.0000000 4.1650038 16 Bi 4.7265967 0.0000000 -0.6937872 0.0000000 5.7302864 0.0000000 0.4916969 0.0000000 4.1650038 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (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 ... [ 7 6 8 ] 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: 0.56, Number of G-points: 311, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.569 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 7.610 ( 0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 0.000) 0.000 8.392 ( 0.000 0.000 0.000) 0.000 8.856 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 8.495 0.000 0.000) 8.495 0.318 ( 16.632 0.000 0.000) 16.632 0.362 ( 19.630 0.000 0.000) 19.630 0.731 ( 16.510 0.000 0.000) 16.510 0.783 ( -5.120 0.000 0.000) 5.120 1.145 ( 0.030 0.000 0.000) 0.030 1.496 ( 7.907 0.000 0.000) 7.907 1.611 ( -3.641 0.000 0.000) 3.641 1.716 ( -4.052 0.000 0.000) 4.052 1.783 ( 0.608 0.000 0.000) 0.608 1.826 ( -2.978 0.000 0.000) 2.978 1.929 ( 6.119 0.000 0.000) 6.119 2.217 ( 0.809 0.000 0.000) 0.809 2.282 ( -1.123 0.000 0.000) 1.123 2.421 ( -3.322 0.000 0.000) 3.322 2.424 ( 0.199 0.000 0.000) 0.199 2.495 ( 2.246 0.000 0.000) 2.246 2.580 ( -7.209 0.000 0.000) 7.209 2.817 ( -4.117 0.000 0.000) 4.117 2.839 ( -2.163 0.000 0.000) 2.163 3.079 ( 1.783 0.000 0.000) 1.783 3.177 ( 7.551 0.000 0.000) 7.551 3.633 ( -6.232 0.000 0.000) 6.232 3.702 ( -3.774 0.000 0.000) 3.774 3.859 ( 2.482 0.000 0.000) 2.482 3.895 ( 2.576 0.000 0.000) 2.576 3.911 ( -0.132 0.000 0.000) 0.132 4.017 ( 1.984 0.000 0.000) 1.984 4.246 ( -1.294 0.000 0.000) 1.294 4.285 ( -3.797 0.000 0.000) 3.797 4.505 ( -0.170 0.000 0.000) 0.170 4.637 ( -1.362 0.000 0.000) 1.362 5.046 ( 5.584 0.000 0.000) 5.584 5.822 ( -7.401 0.000 0.000) 7.401 5.905 ( 0.938 0.000 0.000) 0.938 5.986 ( -1.209 0.000 0.000) 1.209 6.009 ( 0.537 0.000 0.000) 0.537 6.071 ( -0.737 0.000 0.000) 0.737 6.461 ( 2.837 0.000 0.000) 2.837 6.677 ( 1.486 0.000 0.000) 1.486 6.829 ( 4.622 0.000 0.000) 4.622 6.896 ( 2.331 0.000 0.000) 2.331 7.286 ( -2.382 0.000 0.000) 2.382 7.536 ( -5.969 0.000 0.000) 5.969 7.861 ( 6.462 0.000 0.000) 6.462 8.372 ( -2.004 0.000 0.000) 2.004 8.651 ( 1.021 0.000 0.000) 1.021 8.847 ( -0.967 0.000 0.000) 0.967 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 4.054 0.000 0.000) 4.054 0.630 ( 16.144 0.000 0.000) 16.144 0.663 ( -6.878 0.000 0.000) 6.878 0.736 ( 19.042 0.000 0.000) 19.042 1.107 ( 20.964 0.000 0.000) 20.964 1.162 ( 1.799 0.000 0.000) 1.799 1.462 ( -10.712 0.000 0.000) 10.712 1.579 ( -1.945 0.000 0.000) 1.945 1.739 ( -6.148 0.000 0.000) 6.148 1.767 ( 10.496 0.000 0.000) 10.496 1.793 ( -0.273 0.000 0.000) 0.273 2.069 ( 7.945 0.000 0.000) 7.945 2.233 ( 0.461 0.000 0.000) 0.461 2.241 ( -3.373 0.000 0.000) 3.373 2.326 ( -5.568 0.000 0.000) 5.568 2.437 ( -6.956 0.000 0.000) 6.956 2.440 ( 1.113 0.000 0.000) 1.113 2.542 ( 2.559 0.000 0.000) 2.559 2.713 ( -6.706 0.000 0.000) 6.706 2.766 ( -5.167 0.000 0.000) 5.167 3.139 ( 4.366 0.000 0.000) 4.366 3.325 ( 7.487 0.000 0.000) 7.487 3.497 ( -7.610 0.000 0.000) 7.610 3.626 ( -4.155 0.000 0.000) 4.155 3.899 ( 1.557 0.000 0.000) 1.557 3.910 ( 0.083 0.000 0.000) 0.083 3.964 ( 4.380 0.000 0.000) 4.380 4.047 ( 1.026 0.000 0.000) 1.026 4.200 ( -4.584 0.000 0.000) 4.584 4.210 ( -2.476 0.000 0.000) 2.476 4.505 ( 0.323 0.000 0.000) 0.323 4.602 ( -2.237 0.000 0.000) 2.237 5.182 ( 8.213 0.000 0.000) 8.213 5.668 ( -8.467 0.000 0.000) 8.467 5.931 ( 1.778 0.000 0.000) 1.778 5.961 ( -1.139 0.000 0.000) 1.139 5.997 ( -1.500 0.000 0.000) 1.500 6.049 ( -1.540 0.000 0.000) 1.540 6.534 ( 4.582 0.000 0.000) 4.582 6.700 ( 0.524 0.000 0.000) 0.524 6.948 ( 7.526 0.000 0.000) 7.526 6.958 ( 4.015 0.000 0.000) 4.015 7.224 ( -4.092 0.000 0.000) 4.092 7.410 ( -7.207 0.000 0.000) 7.207 7.993 ( 7.117 0.000 0.000) 7.117 8.318 ( -3.683 0.000 0.000) 3.683 8.679 ( 1.904 0.000 0.000) 1.904 8.818 ( -2.001 0.000 0.000) 2.001 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 4.373 0.000 0.000) 4.373 0.539 ( -5.950 0.000 0.000) 5.950 0.926 ( 14.763 0.000 0.000) 14.763 1.041 ( 10.634 0.000 0.000) 10.634 1.190 ( -0.109 0.000 0.000) 0.109 1.232 ( -11.832 0.000 0.000) 11.832 1.478 ( 17.191 0.000 0.000) 17.191 1.541 ( -0.421 0.000 0.000) 0.421 1.606 ( -6.784 0.000 0.000) 6.784 1.726 ( -8.076 0.000 0.000) 8.076 1.980 ( 10.551 0.000 0.000) 10.551 2.146 ( -6.810 0.000 0.000) 6.810 2.184 ( 2.414 0.000 0.000) 2.414 2.219 ( -1.920 0.000 0.000) 1.920 2.274 ( 2.167 0.000 0.000) 2.167 2.338 ( -3.590 0.000 0.000) 3.590 2.475 ( 3.166 0.000 0.000) 3.166 2.576 ( -7.037 0.000 0.000) 7.037 2.593 ( 2.972 0.000 0.000) 2.972 2.665 ( -4.804 0.000 0.000) 4.804 3.236 ( 5.777 0.000 0.000) 5.777 3.357 ( -6.928 0.000 0.000) 6.928 3.451 ( 5.658 0.000 0.000) 5.658 3.545 ( -4.440 0.000 0.000) 4.440 3.914 ( 0.313 0.000 0.000) 0.313 3.916 ( 0.290 0.000 0.000) 0.290 4.047 ( 3.694 0.000 0.000) 3.694 4.063 ( 0.862 0.000 0.000) 0.862 4.129 ( -2.193 0.000 0.000) 2.193 4.153 ( -3.310 0.000 0.000) 3.310 4.522 ( 1.406 0.000 0.000) 1.406 4.557 ( -2.259 0.000 0.000) 2.259 5.344 ( 8.667 0.000 0.000) 8.667 5.507 ( -8.467 0.000 0.000) 8.467 5.950 ( 0.082 0.000 0.000) 0.082 5.965 ( -1.456 0.000 0.000) 1.456 5.970 ( 2.269 0.000 0.000) 2.269 6.013 ( -2.168 0.000 0.000) 2.168 6.622 ( 4.312 0.000 0.000) 4.312 6.686 ( -2.118 0.000 0.000) 2.118 7.043 ( 4.844 0.000 0.000) 4.844 7.103 ( 8.536 0.000 0.000) 8.536 7.137 ( -4.882 0.000 0.000) 4.882 7.263 ( -8.175 0.000 0.000) 8.175 8.123 ( 6.430 0.000 0.000) 6.430 8.234 ( -5.141 0.000 0.000) 5.141 8.722 ( 2.560 0.000 0.000) 2.560 8.773 ( -2.662 0.000 0.000) 2.662 ======================= Grid point 7 (5/80) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 12.703 0.000) 12.703 0.325 ( 0.000 17.451 0.000) 17.451 0.587 ( 0.000 29.099 0.000) 29.099 0.781 ( 0.000 -2.305 0.000) 2.305 1.131 ( 0.000 -4.095 0.000) 4.095 1.390 ( 0.000 -1.549 0.000) 1.549 1.533 ( 0.000 0.898 0.000) 0.898 1.670 ( 0.000 2.649 0.000) 2.649 1.673 ( 0.000 -10.344 0.000) 10.344 1.811 ( 0.000 -3.781 0.000) 3.781 1.853 ( 0.000 -1.626 0.000) 1.626 2.239 ( 0.000 2.592 0.000) 2.592 2.251 ( 0.000 0.713 0.000) 0.713 2.430 ( 0.000 -2.221 0.000) 2.221 2.490 ( 0.000 5.965 0.000) 5.965 2.600 ( 0.000 4.593 0.000) 4.593 2.601 ( 0.000 -6.712 0.000) 6.712 2.667 ( 0.000 15.507 0.000) 15.507 2.844 ( 0.000 -0.755 0.000) 0.755 3.016 ( 0.000 -6.739 0.000) 6.739 3.071 ( 0.000 1.543 0.000) 1.543 3.458 ( 0.000 -1.601 0.000) 1.601 3.665 ( 0.000 -6.189 0.000) 6.189 3.790 ( 0.000 -9.548 0.000) 9.548 3.843 ( 0.000 1.972 0.000) 1.972 3.954 ( 0.000 5.984 0.000) 5.984 4.023 ( 0.000 1.378 0.000) 1.378 4.064 ( 0.000 -0.714 0.000) 0.714 4.318 ( 0.000 -1.132 0.000) 1.132 4.413 ( 0.000 -8.251 0.000) 8.251 4.625 ( 0.000 -1.520 0.000) 1.520 4.690 ( 0.000 -1.461 0.000) 1.461 5.110 ( 0.000 10.803 0.000) 10.803 5.113 ( 0.000 10.137 0.000) 10.137 5.875 ( 0.000 -4.189 0.000) 4.189 5.942 ( 0.000 -0.076 0.000) 0.076 5.983 ( 0.000 2.961 0.000) 2.961 6.472 ( 0.000 3.979 0.000) 3.979 6.723 ( 0.000 6.187 0.000) 6.187 6.742 ( 0.000 -4.351 0.000) 4.351 6.854 ( 0.000 -2.001 0.000) 2.001 7.275 ( 0.000 -3.492 0.000) 3.492 7.529 ( 0.000 0.642 0.000) 0.642 7.546 ( 0.000 0.478 0.000) 0.478 7.615 ( 0.000 0.613 0.000) 0.613 7.770 ( 0.000 -1.682 0.000) 1.682 8.411 ( 0.000 2.052 0.000) 2.052 8.819 ( 0.000 -3.772 0.000) 3.772 ======================= Grid point 8 (6/80) ======================= q-point: ( 0.14 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.179 ( -2.693 18.495 0.000) 18.690 0.364 ( 10.744 5.051 0.000) 11.872 0.741 ( -3.661 -0.907 0.000) 3.772 0.759 ( 10.697 20.819 0.000) 23.407 1.133 ( 0.548 -3.690 0.000) 3.730 1.335 ( -6.375 4.235 0.000) 7.653 1.580 ( 6.198 0.573 0.000) 6.225 1.646 ( -2.261 1.869 0.000) 2.933 1.683 ( 0.529 -9.491 0.000) 9.506 1.809 ( -0.564 -2.181 0.000) 2.253 1.895 ( 4.433 -3.703 0.000) 5.776 2.222 ( -5.671 4.981 0.000) 7.548 2.247 ( -0.325 2.142 0.000) 2.167 2.325 ( -11.709 13.734 0.000) 18.047 2.480 ( -0.910 5.197 0.000) 5.276 2.485 ( 0.131 -1.069 0.000) 1.077 2.642 ( -2.364 14.109 0.000) 14.306 2.647 ( -0.666 -0.554 0.000) 0.866 2.855 ( 0.051 3.434 0.000) 3.434 2.929 ( -13.228 3.989 0.000) 13.816 3.067 ( 0.093 -0.657 0.000) 0.664 3.312 ( -5.795 13.881 0.000) 15.042 3.659 ( -0.867 -4.466 0.000) 4.550 3.722 ( -17.479 9.896 0.000) 20.086 3.804 ( -0.063 -6.786 0.000) 6.786 3.817 ( -1.408 -0.215 0.000) 1.424 3.989 ( 2.784 5.725 0.000) 6.365 4.044 ( 1.169 0.941 0.000) 1.501 4.268 ( -4.159 -2.234 0.000) 4.721 4.288 ( -6.194 4.642 0.000) 7.741 4.437 ( 1.652 -6.095 0.000) 6.315 4.634 ( -1.989 -0.446 0.000) 2.039 5.145 ( 3.557 9.211 0.000) 9.874 5.516 ( 12.317 -10.662 0.000) 16.291 5.890 ( 1.494 -4.142 0.000) 4.403 5.935 ( -0.820 -2.275 0.000) 2.419 5.987 ( 0.660 5.246 0.000) 5.287 6.500 ( 2.875 3.960 0.000) 4.893 6.608 ( -20.984 18.573 0.000) 28.024 6.782 ( 3.981 -4.772 0.000) 6.215 6.790 ( -6.816 13.809 0.000) 15.400 6.882 ( 2.945 -1.605 0.000) 3.354 7.262 ( -2.028 -2.288 0.000) 3.057 7.522 ( -6.540 -1.538 0.000) 6.719 7.856 ( 7.116 -0.395 0.000) 7.127 8.313 ( 21.010 -20.792 0.000) 29.559 8.395 ( -1.691 2.382 0.000) 2.921 8.812 ( -0.780 -3.563 0.000) 3.647 ======================= Grid point 9 (7/80) ======================= q-point: ( 0.29 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 10.711 0.146 0.000) 10.712 0.534 ( 2.822 -3.253 0.000) 4.307 0.716 ( 5.308 3.391 0.000) 6.299 0.897 ( 4.648 10.619 0.000) 11.591 1.165 ( 2.818 -2.203 0.000) 3.577 1.263 ( 0.116 7.152 0.000) 7.153 1.574 ( -3.928 2.859 0.000) 4.858 1.667 ( -3.033 -6.818 0.000) 7.463 1.711 ( 2.816 -1.229 0.000) 3.072 1.781 ( -2.090 -1.149 0.000) 2.385 1.997 ( -5.411 22.947 0.000) 23.577 2.009 ( 6.660 -6.815 0.000) 9.529 2.247 ( 0.893 6.466 0.000) 6.527 2.287 ( 1.291 6.495 0.000) 6.622 2.457 ( -1.625 3.786 0.000) 4.120 2.510 ( 1.151 -2.548 0.000) 2.796 2.586 ( -3.334 13.559 0.000) 13.962 2.613 ( -2.217 11.763 0.000) 11.970 2.678 ( -10.431 2.781 0.000) 10.796 2.809 ( -4.871 7.925 0.000) 9.302 3.102 ( 3.635 -3.833 0.000) 5.282 3.334 ( 3.090 2.969 0.000) 4.285 3.508 ( -7.139 1.735 0.000) 7.347 3.622 ( -3.001 -0.309 0.000) 3.017 3.819 ( 1.585 -4.674 0.000) 4.935 3.822 ( 1.405 -7.156 0.000) 7.292 4.038 ( 2.050 4.372 0.000) 4.829 4.058 ( 0.088 -0.088 0.000) 0.125 4.186 ( -3.942 -1.671 0.000) 4.282 4.222 ( -2.578 1.418 0.000) 2.942 4.466 ( 1.475 -4.053 0.000) 4.313 4.589 ( -2.637 -1.618 0.000) 3.093 5.239 ( 6.107 5.830 0.000) 8.443 5.585 ( -2.187 -4.671 0.000) 5.157 5.916 ( 0.721 -4.333 0.000) 4.393 5.916 ( -0.923 -3.694 0.000) 3.807 6.012 ( 1.936 7.058 0.000) 7.319 6.292 ( -11.174 16.398 0.000) 19.843 6.574 ( 4.577 3.818 0.000) 5.960 6.763 ( -0.723 6.003 0.000) 6.046 6.881 ( 6.019 -5.378 0.000) 8.072 6.964 ( 5.663 -0.851 0.000) 5.727 7.205 ( -4.019 -1.910 0.000) 4.449 7.388 ( -7.431 -2.267 0.000) 7.769 8.001 ( 7.810 0.917 0.000) 7.863 8.346 ( -3.438 2.980 0.000) 4.550 8.546 ( 7.301 -11.635 0.000) 13.736 8.785 ( -2.061 -3.362 0.000) 3.944 ======================= Grid point 10 (8/80) ======================= q-point: ( 0.43 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 2.904 3.268 0.000) 4.372 0.503 ( -2.745 0.622 0.000) 2.814 0.905 ( 10.414 -1.658 0.000) 10.545 0.994 ( 3.136 -3.490 0.000) 4.692 1.222 ( 2.305 0.806 0.000) 2.442 1.250 ( -2.091 4.364 0.000) 4.839 1.518 ( -1.168 0.432 0.000) 1.246 1.566 ( -5.966 -3.145 0.000) 6.744 1.701 ( 0.499 6.879 0.000) 6.897 1.740 ( -2.388 0.700 0.000) 2.489 2.049 ( 5.192 4.091 0.000) 6.610 2.093 ( 1.083 -4.966 0.000) 5.083 2.316 ( 6.832 8.303 0.000) 10.752 2.330 ( 3.389 8.403 0.000) 9.061 2.408 ( -3.838 6.123 0.000) 7.227 2.477 ( -8.985 11.220 0.000) 14.374 2.517 ( -0.485 -0.296 0.000) 0.568 2.530 ( -1.982 10.377 0.000) 10.564 2.628 ( 2.245 5.595 0.000) 6.028 2.703 ( -5.333 7.276 0.000) 9.021 3.191 ( 5.498 -3.973 0.000) 6.783 3.302 ( -5.710 -3.184 0.000) 6.538 3.483 ( 3.285 2.506 0.000) 4.132 3.555 ( -3.847 1.432 0.000) 4.104 3.851 ( 1.298 -5.474 0.000) 5.626 3.853 ( 1.232 -5.323 0.000) 5.464 4.053 ( -0.278 -1.580 0.000) 1.604 4.056 ( -0.238 -0.362 0.000) 0.434 4.144 ( 0.105 1.617 0.000) 1.621 4.174 ( -2.394 1.979 0.000) 3.106 4.497 ( 1.932 -2.748 0.000) 3.359 4.539 ( -2.456 -2.170 0.000) 3.278 5.367 ( 7.051 2.675 0.000) 7.542 5.496 ( -6.267 -0.171 0.000) 6.269 5.907 ( 0.042 -3.788 0.000) 3.788 5.915 ( -0.553 -3.901 0.000) 3.940 6.061 ( 3.253 8.227 0.000) 8.847 6.141 ( -5.526 10.784 0.000) 12.117 6.662 ( 4.419 3.677 0.000) 5.748 6.732 ( -2.696 4.205 0.000) 4.995 6.999 ( 6.226 -4.349 0.000) 7.595 7.092 ( 7.575 -1.249 0.000) 7.677 7.112 ( -5.586 -2.599 0.000) 6.161 7.241 ( -7.903 -2.122 0.000) 8.183 8.144 ( 7.058 2.234 0.000) 7.403 8.263 ( -5.350 3.053 0.000) 6.160 8.654 ( 4.707 -6.482 0.000) 8.011 8.732 ( -3.494 -4.063 0.000) 5.359 ======================= Grid point 14 (9/80) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 13.402 0.000) 13.402 0.664 ( 0.000 17.091 0.000) 17.091 0.837 ( 0.000 8.461 0.000) 8.461 0.980 ( 0.000 -10.279 0.000) 10.279 1.020 ( 0.000 9.544 0.000) 9.544 1.415 ( 0.000 -15.670 0.000) 15.670 1.419 ( 0.000 9.300 0.000) 9.300 1.566 ( 0.000 2.372 0.000) 2.372 1.731 ( 0.000 3.945 0.000) 3.945 1.736 ( 0.000 -3.097 0.000) 3.097 1.784 ( 0.000 -4.650 0.000) 4.650 2.252 ( 0.000 -5.723 0.000) 5.723 2.349 ( 0.000 7.830 0.000) 7.830 2.401 ( 0.000 -0.831 0.000) 0.831 2.419 ( 0.000 -8.232 0.000) 8.232 2.565 ( 0.000 0.159 0.000) 0.159 2.685 ( 0.000 4.076 0.000) 4.076 2.852 ( 0.000 1.991 0.000) 1.991 2.872 ( 0.000 -7.012 0.000) 7.012 2.881 ( 0.000 4.199 0.000) 4.199 3.202 ( 0.000 12.455 0.000) 12.455 3.435 ( 0.000 -0.304 0.000) 0.304 3.547 ( 0.000 -5.833 0.000) 5.833 3.596 ( 0.000 -9.363 0.000) 9.363 3.900 ( 0.000 4.298 0.000) 4.298 4.037 ( 0.000 0.241 0.000) 0.241 4.049 ( 0.000 -0.675 0.000) 0.675 4.068 ( 0.000 5.704 0.000) 5.704 4.228 ( 0.000 -10.408 0.000) 10.408 4.269 ( 0.000 -3.911 0.000) 3.911 4.613 ( 0.000 0.242 0.000) 0.242 4.658 ( 0.000 -1.699 0.000) 1.699 5.338 ( 0.000 12.349 0.000) 12.349 5.353 ( 0.000 13.615 0.000) 13.615 5.755 ( 0.000 -8.147 0.000) 8.147 5.827 ( 0.000 -9.097 0.000) 9.097 6.160 ( 0.000 12.047 0.000) 12.047 6.577 ( 0.000 6.425 0.000) 6.425 6.613 ( 0.000 -8.980 0.000) 8.980 6.797 ( 0.000 -3.969 0.000) 3.969 6.874 ( 0.000 8.795 0.000) 8.795 7.181 ( 0.000 -6.148 0.000) 6.148 7.543 ( 0.000 0.682 0.000) 0.682 7.553 ( 0.000 0.203 0.000) 0.203 7.636 ( 0.000 1.586 0.000) 1.586 7.727 ( 0.000 -2.619 0.000) 2.619 8.475 ( 0.000 4.651 0.000) 4.651 8.717 ( 0.000 -6.415 0.000) 6.415 ======================= Grid point 15 (10/80) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 3.239 10.854 0.000) 11.327 0.584 ( -5.242 20.322 0.000) 20.988 0.832 ( -0.711 10.497 0.000) 10.521 0.985 ( 1.500 -10.587 0.000) 10.693 1.032 ( -0.099 3.519 0.000) 3.520 1.436 ( 1.938 -15.500 0.000) 15.621 1.444 ( 0.322 9.880 0.000) 9.885 1.585 ( 2.941 0.917 0.000) 3.081 1.706 ( -1.994 5.086 0.000) 5.463 1.760 ( 1.680 -2.240 0.000) 2.800 1.804 ( 2.347 -4.657 0.000) 5.215 2.228 ( -3.230 -6.546 0.000) 7.300 2.360 ( 1.126 7.826 0.000) 7.907 2.408 ( -0.514 -4.308 0.000) 4.339 2.424 ( 1.874 0.572 0.000) 1.959 2.558 ( -0.826 0.805 0.000) 1.153 2.641 ( -3.293 2.932 0.000) 4.410 2.784 ( -4.085 4.277 0.000) 5.914 2.869 ( -1.011 -6.262 0.000) 6.343 2.949 ( 3.957 -0.907 0.000) 4.059 3.181 ( -2.016 14.952 0.000) 15.087 3.435 ( 0.600 2.322 0.000) 2.399 3.559 ( 1.408 -5.383 0.000) 5.564 3.611 ( 1.505 -8.470 0.000) 8.603 3.854 ( -3.953 4.070 0.000) 5.673 3.949 ( -10.893 6.463 0.000) 12.666 4.044 ( 0.043 -0.757 0.000) 0.758 4.092 ( 1.430 4.396 0.000) 4.623 4.177 ( -3.154 -7.001 0.000) 7.679 4.311 ( 2.626 -6.231 0.000) 6.761 4.412 ( -12.466 7.058 0.000) 14.325 4.607 ( -4.109 -2.641 0.000) 4.884 5.362 ( 1.019 12.599 0.000) 12.640 5.475 ( 8.378 4.409 0.000) 9.467 5.778 ( 1.956 -7.425 0.000) 7.678 5.816 ( -1.012 -8.910 0.000) 8.967 6.171 ( 1.147 12.085 0.000) 12.139 6.588 ( 1.447 1.368 0.000) 1.991 6.662 ( 4.579 -4.404 0.000) 6.353 6.826 ( -6.825 9.015 0.000) 11.307 6.831 ( 3.483 -3.773 0.000) 5.135 7.041 ( -14.590 5.268 0.000) 15.512 7.237 ( -5.017 2.680 0.000) 5.688 7.472 ( -8.054 -3.859 0.000) 8.931 7.855 ( 9.282 0.571 0.000) 9.299 8.022 ( 19.364 -10.054 0.000) 21.819 8.467 ( -0.945 5.090 0.000) 5.177 8.715 ( -0.412 -6.232 0.000) 6.246 ======================= Grid point 16 (11/80) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 3.152 18.130 0.000) 18.402 0.596 ( 3.762 8.648 0.000) 9.431 0.830 ( 1.589 8.046 0.000) 8.202 0.997 ( -2.976 -0.449 0.000) 3.009 1.059 ( 6.030 -6.548 0.000) 8.901 1.412 ( -3.087 7.599 0.000) 8.202 1.473 ( 1.366 -13.434 0.000) 13.503 1.583 ( -4.254 -2.269 0.000) 4.822 1.733 ( 4.353 5.649 0.000) 7.132 1.768 ( -0.631 0.200 0.000) 0.662 1.878 ( 4.766 -5.880 0.000) 7.569 2.120 ( -7.088 -5.130 0.000) 8.749 2.387 ( 1.655 6.952 0.000) 7.146 2.406 ( 0.549 1.422 0.000) 1.525 2.478 ( 3.523 1.665 0.000) 3.897 2.534 ( -1.564 1.976 0.000) 2.520 2.590 ( -2.396 0.738 0.000) 2.507 2.708 ( -3.965 4.534 0.000) 6.023 2.839 ( -1.254 -2.069 0.000) 2.420 2.988 ( -1.268 -6.732 0.000) 6.851 3.161 ( 1.695 20.831 0.000) 20.900 3.472 ( 3.122 5.527 0.000) 6.348 3.601 ( 2.537 -2.976 0.000) 3.911 3.623 ( -5.093 5.017 0.000) 7.149 3.717 ( -6.070 4.009 0.000) 7.275 3.776 ( -3.724 1.837 0.000) 4.152 4.029 ( -1.788 -2.963 0.000) 3.461 4.069 ( -3.585 -4.223 0.000) 5.539 4.162 ( 1.346 1.958 0.000) 2.376 4.274 ( -3.638 4.270 0.000) 5.610 4.359 ( 2.560 -6.436 0.000) 6.927 4.525 ( -4.047 -5.295 0.000) 6.665 5.396 ( 2.607 10.040 0.000) 10.374 5.563 ( 0.975 2.637 0.000) 2.811 5.798 ( -0.669 -8.409 0.000) 8.436 5.809 ( 0.918 -6.799 0.000) 6.860 6.206 ( 2.542 12.335 0.000) 12.594 6.595 ( -13.341 14.257 0.000) 19.525 6.633 ( 3.209 -1.742 0.000) 3.651 6.774 ( 6.989 -2.139 0.000) 7.310 6.880 ( -4.870 3.629 0.000) 6.073 6.923 ( 6.008 -3.396 0.000) 6.901 7.166 ( -4.348 -0.763 0.000) 4.414 7.323 ( -7.443 -4.401 0.000) 8.647 8.038 ( 9.734 3.223 0.000) 10.254 8.314 ( 11.993 -11.196 0.000) 16.407 8.432 ( -2.860 5.864 0.000) 6.525 8.693 ( -2.164 -6.068 0.000) 6.442 ======================= Grid point 17 (12/80) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 2.478 13.720 0.000) 13.942 0.641 ( 1.177 11.749 0.000) 11.807 0.898 ( 4.272 0.790 0.000) 4.344 0.951 ( -1.707 -1.760 0.000) 2.452 1.196 ( 7.812 -1.495 0.000) 7.954 1.330 ( -5.729 3.730 0.000) 6.836 1.475 ( -0.744 -7.241 0.000) 7.279 1.494 ( -3.652 -2.850 0.000) 4.632 1.763 ( 0.688 1.964 0.000) 2.081 1.780 ( 0.047 3.302 0.000) 3.303 1.959 ( 3.317 -8.061 0.000) 8.717 2.013 ( -3.507 -7.103 0.000) 7.922 2.419 ( 1.303 3.760 0.000) 3.980 2.422 ( 0.787 1.757 0.000) 1.926 2.511 ( -0.304 3.319 0.000) 3.333 2.537 ( -2.065 -0.687 0.000) 2.176 2.555 ( 3.532 6.880 0.000) 7.734 2.632 ( -4.052 4.718 0.000) 6.219 2.847 ( 2.209 0.816 0.000) 2.355 2.916 ( -4.664 -1.059 0.000) 4.783 3.254 ( 7.215 17.375 0.000) 18.814 3.422 ( -10.303 17.975 0.000) 20.719 3.547 ( 4.003 4.952 0.000) 6.367 3.614 ( -2.105 4.573 0.000) 5.035 3.735 ( 1.900 -6.195 0.000) 6.480 3.741 ( 0.286 -5.409 0.000) 5.416 3.989 ( -1.488 -5.499 0.000) 5.696 4.002 ( -2.744 -5.770 0.000) 6.389 4.193 ( 1.678 3.481 0.000) 3.864 4.226 ( -1.911 3.607 0.000) 4.082 4.409 ( 2.635 -6.236 0.000) 6.770 4.460 ( -2.864 -6.132 0.000) 6.768 5.460 ( 3.959 7.054 0.000) 8.089 5.534 ( -3.326 4.452 0.000) 5.558 5.795 ( 0.461 -7.690 0.000) 7.704 5.809 ( -0.679 -7.006 0.000) 7.039 6.272 ( 4.603 13.040 0.000) 13.829 6.390 ( -8.205 14.184 0.000) 16.386 6.705 ( 4.279 -2.537 0.000) 4.975 6.791 ( -4.651 -0.723 0.000) 4.707 6.917 ( 7.758 -1.345 0.000) 7.874 7.050 ( 7.123 -3.227 0.000) 7.820 7.058 ( -6.825 -1.130 0.000) 6.918 7.186 ( -7.143 -3.602 0.000) 8.000 8.214 ( 8.514 5.107 0.000) 9.928 8.351 ( -5.779 6.022 0.000) 8.346 8.501 ( 8.086 -8.701 0.000) 11.878 8.626 ( -5.013 -6.729 0.000) 8.391 ======================= Grid point 21 (13/80) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 -12.769 0.000) 12.769 0.744 ( 0.000 12.769 0.000) 12.769 0.949 ( 0.000 -11.479 0.000) 11.479 0.949 ( 0.000 11.479 0.000) 11.479 1.099 ( 0.000 -16.127 0.000) 16.127 1.099 ( 0.000 16.127 0.000) 16.127 1.594 ( 0.000 -1.519 0.000) 1.519 1.594 ( 0.000 1.519 0.000) 1.519 1.718 ( 0.000 -1.475 0.000) 1.475 1.718 ( 0.000 1.475 0.000) 1.475 1.943 ( 0.000 -19.377 0.000) 19.377 1.943 ( 0.000 19.377 0.000) 19.377 2.388 ( 0.000 -0.748 0.000) 0.748 2.388 ( 0.000 0.748 0.000) 0.748 2.495 ( 0.000 -6.449 0.000) 6.449 2.495 ( 0.000 6.449 0.000) 6.449 2.763 ( 0.000 -4.444 0.000) 4.444 2.763 ( 0.000 4.444 0.000) 4.444 2.894 ( 0.000 -1.412 0.000) 1.412 2.894 ( 0.000 1.412 0.000) 1.412 3.422 ( 0.000 -8.417 0.000) 8.417 3.422 ( 0.000 8.417 0.000) 8.417 3.465 ( 0.000 -3.907 0.000) 3.907 3.465 ( 0.000 3.907 0.000) 3.907 4.028 ( 0.000 -9.026 0.000) 9.026 4.028 ( 0.000 9.026 0.000) 9.026 4.040 ( 0.000 -0.268 0.000) 0.268 4.040 ( 0.000 0.268 0.000) 0.268 4.178 ( 0.000 -5.172 0.000) 5.172 4.178 ( 0.000 5.172 0.000) 5.172 4.629 ( 0.000 -1.284 0.000) 1.284 4.629 ( 0.000 1.284 0.000) 1.284 5.567 ( 0.000 -11.113 0.000) 11.113 5.567 ( 0.000 11.113 0.000) 11.113 5.612 ( 0.000 -12.742 0.000) 12.742 5.612 ( 0.000 12.742 0.000) 12.742 6.404 ( 0.000 -12.368 0.000) 12.368 6.404 ( 0.000 12.368 0.000) 12.368 6.700 ( 0.000 -5.938 0.000) 5.938 6.700 ( 0.000 5.938 0.000) 5.938 7.041 ( 0.000 -8.182 0.000) 8.182 7.041 ( 0.000 8.182 0.000) 8.182 7.552 ( 0.000 -0.288 0.000) 0.288 7.552 ( 0.000 0.288 0.000) 0.288 7.676 ( 0.000 -2.494 0.000) 2.494 7.676 ( 0.000 2.494 0.000) 2.494 8.587 ( 0.000 -6.692 0.000) 6.692 8.587 ( 0.000 6.692 0.000) 6.692 ======================= Grid point 23 (14/80) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 1.118 -12.545 0.000) 12.595 0.753 ( 1.118 12.545 0.000) 12.595 0.915 ( -2.836 -13.013 0.000) 13.318 0.915 ( -2.836 13.013 0.000) 13.318 1.114 ( 1.799 -16.916 0.000) 17.011 1.114 ( 1.799 16.916 0.000) 17.011 1.583 ( -1.659 -2.738 0.000) 3.202 1.583 ( -1.659 2.738 0.000) 3.202 1.745 ( 2.541 -1.106 0.000) 2.772 1.745 ( 2.541 1.106 0.000) 2.772 1.943 ( -0.274 -18.127 0.000) 18.129 1.943 ( -0.274 18.127 0.000) 18.129 2.407 ( 1.841 -1.734 0.000) 2.529 2.407 ( 1.841 1.734 0.000) 2.529 2.500 ( 0.310 -5.886 0.000) 5.894 2.500 ( 0.310 5.886 0.000) 5.894 2.740 ( -1.994 -6.492 0.000) 6.791 2.740 ( -1.994 6.492 0.000) 6.791 2.879 ( -1.517 -4.955 0.000) 5.182 2.879 ( -1.517 4.955 0.000) 5.182 3.433 ( 1.240 -9.108 0.000) 9.192 3.433 ( 1.240 9.108 0.000) 9.192 3.489 ( 2.503 -4.138 0.000) 4.836 3.489 ( 2.503 4.138 0.000) 4.836 3.986 ( -3.673 -9.323 0.000) 10.020 3.986 ( -3.673 9.323 0.000) 10.020 4.019 ( -2.586 -1.923 0.000) 3.222 4.019 ( -2.586 1.923 0.000) 3.222 4.202 ( 1.985 -5.186 0.000) 5.553 4.202 ( 1.985 5.186 0.000) 5.553 4.531 ( -8.272 -5.135 0.000) 9.736 4.531 ( -8.272 5.135 0.000) 9.736 5.607 ( -0.396 -12.265 0.000) 12.271 5.607 ( -0.396 12.265 0.000) 12.271 5.616 ( 3.779 -8.796 0.000) 9.574 5.616 ( 3.779 8.796 0.000) 9.574 6.416 ( 1.349 -12.488 0.000) 12.561 6.416 ( 1.349 12.488 0.000) 12.561 6.738 ( 3.842 -5.666 0.000) 6.845 6.738 ( 3.842 5.666 0.000) 6.845 6.985 ( -6.180 -7.057 0.000) 9.380 6.985 ( -6.180 7.057 0.000) 9.380 7.366 ( -9.817 -7.149 0.000) 12.144 7.366 ( -9.817 7.149 0.000) 12.144 7.893 ( 13.470 -3.889 0.000) 14.020 7.893 ( 13.470 3.889 0.000) 14.020 8.585 ( -0.370 -6.846 0.000) 6.856 8.585 ( -0.370 6.846 0.000) 6.856 ======================= Grid point 25 (15/80) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 2.820 -10.165 0.000) 10.549 0.791 ( 2.820 10.165 0.000) 10.549 0.874 ( -0.993 -12.244 0.000) 12.284 0.874 ( -0.993 12.244 0.000) 12.284 1.174 ( 4.626 -15.833 0.000) 16.495 1.174 ( 4.626 15.833 0.000) 16.495 1.522 ( -4.616 -4.019 0.000) 6.121 1.522 ( -4.616 4.019 0.000) 6.121 1.795 ( 2.273 -2.713 0.000) 3.539 1.795 ( 2.273 2.713 0.000) 3.539 1.919 ( -2.418 -12.445 0.000) 12.677 1.919 ( -2.418 12.445 0.000) 12.677 2.447 ( 2.051 -3.156 0.000) 3.763 2.447 ( 2.051 3.156 0.000) 3.763 2.500 ( -0.310 -4.446 0.000) 4.456 2.500 ( -0.310 4.446 0.000) 4.456 2.712 ( -0.396 -8.510 0.000) 8.519 2.712 ( -0.396 8.510 0.000) 8.519 2.838 ( -2.698 -8.028 0.000) 8.469 2.838 ( -2.698 8.028 0.000) 8.469 3.475 ( 3.348 -10.724 0.000) 11.235 3.475 ( 3.348 10.724 0.000) 11.235 3.556 ( 4.207 -4.476 0.000) 6.143 3.556 ( 4.207 4.476 0.000) 6.143 3.907 ( -4.402 -10.077 0.000) 10.997 3.907 ( -4.402 10.077 0.000) 10.997 3.928 ( -6.787 -8.365 0.000) 10.772 3.928 ( -6.787 8.365 0.000) 10.772 4.242 ( 2.161 -5.349 0.000) 5.769 4.242 ( 2.161 5.349 0.000) 5.769 4.393 ( -5.277 -7.534 0.000) 9.198 4.393 ( -5.277 7.534 0.000) 9.198 5.605 ( 0.366 -11.018 0.000) 11.024 5.605 ( 0.366 11.018 0.000) 11.024 5.667 ( 1.120 -7.253 0.000) 7.339 5.667 ( 1.120 7.253 0.000) 7.339 6.457 ( 2.957 -12.771 0.000) 13.109 6.457 ( 2.957 12.771 0.000) 13.109 6.823 ( -9.699 -8.719 0.000) 13.042 6.823 ( -9.699 8.719 0.000) 13.042 6.838 ( 6.431 -5.093 0.000) 8.203 6.838 ( 6.431 5.093 0.000) 8.203 7.223 ( -6.090 -5.481 0.000) 8.193 7.223 ( -6.090 5.481 0.000) 8.193 8.136 ( 11.876 -7.122 0.000) 13.847 8.136 ( 11.876 7.122 0.000) 13.847 8.562 ( -2.368 -7.162 0.000) 7.543 8.562 ( -2.368 7.162 0.000) 7.543 ======================= Grid point 27 (16/80) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 2.286 -7.625 0.000) 7.960 0.845 ( 2.286 7.625 0.000) 7.960 0.868 ( -0.294 -8.281 0.000) 8.287 0.868 ( -0.294 8.281 0.000) 8.287 1.285 ( 6.759 -10.479 0.000) 12.470 1.285 ( 6.759 10.479 0.000) 12.470 1.415 ( -6.482 -5.037 0.000) 8.209 1.415 ( -6.482 5.037 0.000) 8.209 1.827 ( 1.383 -5.017 0.000) 5.204 1.827 ( 1.383 5.017 0.000) 5.204 1.864 ( -2.705 -6.274 0.000) 6.832 1.864 ( -2.705 6.274 0.000) 6.832 2.477 ( 1.068 -3.570 0.000) 3.726 2.477 ( 1.068 3.570 0.000) 3.726 2.491 ( -0.579 -3.317 0.000) 3.367 2.491 ( -0.579 3.317 0.000) 3.367 2.731 ( 2.137 -8.981 0.000) 9.232 2.731 ( 2.137 8.981 0.000) 9.232 2.782 ( -3.031 -8.904 0.000) 9.405 2.782 ( -3.031 8.904 0.000) 9.405 3.559 ( 5.151 -10.274 0.000) 11.493 3.559 ( 5.151 10.274 0.000) 11.493 3.620 ( 0.867 -5.645 0.000) 5.711 3.620 ( 0.867 5.645 0.000) 5.711 3.806 ( -3.861 -14.478 0.000) 14.984 3.806 ( -3.861 14.478 0.000) 14.984 3.825 ( -3.931 -11.549 0.000) 12.200 3.825 ( -3.931 11.549 0.000) 12.200 4.283 ( 2.169 -5.962 0.000) 6.344 4.283 ( 2.169 5.962 0.000) 6.344 4.325 ( -2.447 -6.739 0.000) 7.170 4.325 ( -2.447 6.739 0.000) 7.170 5.625 ( 1.660 -9.393 0.000) 9.539 5.625 ( 1.660 9.393 0.000) 9.539 5.659 ( -1.563 -7.883 0.000) 8.037 5.659 ( -1.563 7.883 0.000) 8.037 6.532 ( 5.064 -12.896 0.000) 13.854 6.532 ( 5.064 12.896 0.000) 13.854 6.653 ( -7.758 -11.986 0.000) 14.278 6.653 ( -7.758 11.986 0.000) 14.278 6.971 ( 7.283 -4.593 0.000) 8.611 6.971 ( 7.283 4.593 0.000) 8.611 7.105 ( -6.633 -4.444 0.000) 7.985 7.105 ( -6.633 4.444 0.000) 7.985 8.339 ( 9.375 -7.723 0.000) 12.147 8.339 ( 9.375 7.723 0.000) 12.147 8.485 ( -5.851 -7.493 0.000) 9.506 8.485 ( -5.851 7.493 0.000) 9.506 ======================= Grid point 49 (17/80) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( 0.000 0.000 4.670) 4.670 0.243 ( 0.000 0.000 13.980) 13.980 0.457 ( 0.000 0.000 21.942) 21.942 0.670 ( 0.000 0.000 10.924) 10.924 0.818 ( 0.000 0.000 -1.743) 1.743 1.185 ( 0.000 0.000 3.239) 3.239 1.425 ( 0.000 0.000 1.105) 1.105 1.515 ( 0.000 0.000 -0.958) 0.958 1.654 ( 0.000 0.000 1.664) 1.664 1.838 ( 0.000 0.000 5.427) 5.427 1.855 ( 0.000 0.000 -3.013) 3.013 1.871 ( 0.000 0.000 0.686) 0.686 2.202 ( 0.000 0.000 -1.381) 1.381 2.285 ( 0.000 0.000 -0.833) 0.833 2.389 ( 0.000 0.000 -2.577) 2.577 2.423 ( 0.000 0.000 -2.022) 2.022 2.485 ( 0.000 0.000 1.409) 1.409 2.684 ( 0.000 0.000 1.235) 1.235 2.858 ( 0.000 0.000 -0.351) 0.351 3.019 ( 0.000 0.000 -4.133) 4.133 3.083 ( 0.000 0.000 -0.165) 0.165 3.275 ( 0.000 0.000 0.083) 0.083 3.488 ( 0.000 0.000 0.526) 0.526 3.692 ( 0.000 0.000 -5.215) 5.215 3.838 ( 0.000 0.000 1.483) 1.483 3.935 ( 0.000 0.000 1.671) 1.671 3.982 ( 0.000 0.000 -0.758) 0.758 4.061 ( 0.000 0.000 0.310) 0.310 4.065 ( 0.000 0.000 -0.596) 0.596 4.304 ( 0.000 0.000 -2.038) 2.038 4.516 ( 0.000 0.000 0.800) 0.800 4.645 ( 0.000 0.000 -0.489) 0.489 4.973 ( 0.000 0.000 -2.431) 2.431 5.365 ( 0.000 0.000 -7.139) 7.139 5.901 ( 0.000 0.000 0.499) 0.499 5.949 ( 0.000 0.000 2.695) 2.695 5.994 ( 0.000 0.000 -0.357) 0.357 6.063 ( 0.000 0.000 -1.403) 1.403 6.435 ( 0.000 0.000 0.464) 0.464 6.665 ( 0.000 0.000 0.474) 0.474 6.894 ( 0.000 0.000 1.970) 1.970 7.292 ( 0.000 0.000 -1.775) 1.775 7.579 ( 0.000 0.000 3.405) 3.405 7.610 ( 0.000 0.000 0.087) 0.087 7.773 ( 0.000 0.000 -1.207) 1.207 7.801 ( 0.000 0.000 -0.400) 0.400 8.441 ( 0.000 0.000 4.730) 4.730 9.199 ( 0.000 0.000 -1.833) 1.833 ======================= Grid point 50 (18/80) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 5.593 0.000 0.287) 5.601 0.347 ( 9.886 0.000 3.182) 10.385 0.531 ( 7.169 0.000 16.172) 17.690 0.773 ( -4.333 0.000 -1.028) 4.453 0.827 ( 14.932 0.000 9.306) 17.595 1.205 ( -1.231 0.000 3.548) 3.755 1.517 ( 7.394 0.000 0.568) 7.416 1.569 ( 1.250 0.000 -5.514) 5.653 1.639 ( 1.063 0.000 1.483) 1.824 1.812 ( -3.416 0.000 -2.109) 4.014 1.816 ( -0.606 0.000 2.836) 2.900 1.948 ( 6.049 0.000 2.017) 6.377 2.211 ( 0.773 0.000 -1.575) 1.755 2.267 ( -1.572 0.000 -1.197) 1.975 2.360 ( -3.254 0.000 -3.444) 4.738 2.414 ( -0.480 0.000 -0.683) 0.835 2.512 ( 2.328 0.000 1.460) 2.748 2.634 ( -4.646 0.000 3.159) 5.618 2.814 ( -4.079 0.000 -0.202) 4.084 2.884 ( -8.972 0.000 0.557) 8.989 3.157 ( 6.452 0.000 -1.662) 6.662 3.159 ( -1.663 0.000 5.776) 6.011 3.546 ( -1.563 0.000 -5.559) 5.775 3.656 ( -3.223 0.000 -4.412) 5.464 3.862 ( 1.912 0.000 0.610) 2.007 3.922 ( -1.303 0.000 1.295) 1.837 3.930 ( -0.420 0.000 1.436) 1.496 4.028 ( 1.656 0.000 0.732) 1.810 4.207 ( 2.779 0.000 -2.601) 3.806 4.270 ( -3.379 0.000 -1.610) 3.742 4.514 ( -0.155 0.000 0.813) 0.828 4.634 ( -1.203 0.000 -0.338) 1.249 5.010 ( 4.622 0.000 -3.384) 5.728 5.492 ( 4.892 0.000 -17.410) 18.084 5.910 ( 0.939 0.000 0.505) 1.066 5.954 ( 0.451 0.000 0.468) 0.650 6.013 ( 0.969 0.000 0.014) 0.969 6.058 ( -0.492 0.000 -1.173) 1.272 6.477 ( 2.877 0.000 -0.170) 2.882 6.646 ( -1.161 0.000 -0.419) 1.234 6.914 ( 2.033 0.000 1.687) 2.641 7.168 ( -13.444 0.000 15.653) 20.634 7.270 ( -2.224 0.000 -1.625) 2.755 7.517 ( -7.205 0.000 -1.746) 7.414 7.866 ( 7.305 0.000 0.540) 7.324 8.217 ( 12.652 0.000 -12.780) 17.983 8.479 ( 4.613 0.000 2.595) 5.293 9.077 ( -8.865 0.000 5.194) 10.275 ======================= Grid point 51 (19/80) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 4.617 0.000 -0.039) 4.617 0.623 ( 17.175 0.000 -6.492) 18.361 0.668 ( -6.228 0.000 0.269) 6.234 0.704 ( 11.218 0.000 6.118) 12.778 1.164 ( 18.871 0.000 5.449) 19.642 1.165 ( -2.520 0.000 0.614) 2.594 1.502 ( -6.191 0.000 1.628) 6.401 1.545 ( -3.370 0.000 -3.255) 4.685 1.749 ( -3.725 0.000 0.593) 3.772 1.790 ( 11.836 0.000 2.953) 12.199 1.806 ( -1.258 0.000 1.082) 1.660 2.079 ( 7.318 0.000 0.834) 7.365 2.221 ( -0.092 0.000 -2.952) 2.953 2.228 ( -2.707 0.000 -0.881) 2.847 2.289 ( -3.190 0.000 0.084) 3.191 2.397 ( -1.930 0.000 -0.885) 2.123 2.540 ( -4.077 0.000 4.896) 6.371 2.557 ( 2.269 0.000 1.228) 2.580 2.716 ( -6.005 0.000 0.488) 6.025 2.763 ( -4.882 0.000 -0.139) 4.884 3.171 ( 2.311 0.000 2.700) 3.554 3.289 ( 6.904 0.000 -3.302) 7.652 3.461 ( -6.074 0.000 -3.251) 6.889 3.585 ( -4.065 0.000 -3.891) 5.627 3.895 ( 1.428 0.000 -0.093) 1.431 3.922 ( -0.381 0.000 0.821) 0.905 3.940 ( 2.406 0.000 -1.491) 2.830 4.059 ( 1.305 0.000 0.490) 1.394 4.186 ( -3.869 0.000 -0.788) 3.948 4.221 ( -1.357 0.000 0.471) 1.437 4.514 ( 0.322 0.000 0.831) 0.891 4.602 ( -1.996 0.000 0.039) 1.997 5.131 ( 7.489 0.000 -5.034) 9.023 5.499 ( -2.940 0.000 -13.156) 13.481 5.936 ( 1.740 0.000 0.483) 1.806 5.960 ( 0.186 0.000 0.013) 0.186 6.010 ( -1.147 0.000 0.963) 1.498 6.043 ( -1.203 0.000 -0.626) 1.356 6.509 ( 1.361 0.000 -1.292) 1.877 6.649 ( 0.513 0.000 -3.740) 3.775 6.968 ( 3.574 0.000 0.986) 3.708 7.062 ( -0.128 0.000 6.796) 6.797 7.211 ( -3.811 0.000 -1.209) 3.999 7.374 ( -7.635 0.000 -3.319) 8.325 8.012 ( 7.749 0.000 1.758) 7.946 8.300 ( -0.371 0.000 -2.403) 2.432 8.588 ( 5.571 0.000 -2.505) 6.108 8.924 ( -7.181 0.000 4.621) 8.539 ======================= Grid point 52 (20/80) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 4.922 0.000 0.854) 4.996 0.551 ( -5.884 0.000 1.066) 5.980 0.883 ( 10.949 0.000 -2.320) 11.192 0.991 ( 13.564 0.000 -7.076) 15.299 1.087 ( -3.345 0.000 -0.239) 3.353 1.313 ( -13.259 0.000 -0.385) 13.264 1.500 ( 15.551 0.000 2.001) 15.679 1.543 ( 3.791 0.000 1.714) 4.160 1.651 ( -6.272 0.000 3.070) 6.983 1.728 ( -7.938 0.000 0.059) 7.938 2.005 ( 9.916 0.000 2.381) 10.198 2.152 ( -5.613 0.000 0.683) 5.654 2.198 ( 3.222 0.000 1.444) 3.531 2.230 ( 3.596 0.000 -2.357) 4.300 2.247 ( -1.902 0.000 1.458) 2.397 2.328 ( -4.849 0.000 -0.756) 4.908 2.519 ( 1.977 0.000 3.516) 4.034 2.599 ( -5.801 0.000 2.089) 6.165 2.604 ( 2.919 0.000 1.013) 3.090 2.674 ( -4.437 0.000 0.774) 4.503 3.239 ( 4.671 0.000 0.239) 4.677 3.343 ( -6.059 0.000 -1.429) 6.225 3.409 ( 5.603 0.000 -3.903) 6.829 3.504 ( -4.533 0.000 -3.875) 5.963 3.913 ( 0.472 0.000 -0.231) 0.525 3.918 ( -0.126 0.000 0.111) 0.168 3.995 ( 3.173 0.000 -3.023) 4.382 4.053 ( -2.437 0.000 -2.149) 3.249 4.148 ( 0.781 0.000 2.169) 2.306 4.185 ( -2.296 0.000 2.011) 3.053 4.529 ( 1.313 0.000 0.750) 1.512 4.562 ( -2.050 0.000 0.465) 2.102 5.277 ( 7.587 0.000 -6.585) 10.046 5.409 ( -6.089 0.000 -8.897) 10.781 5.965 ( 0.478 0.000 1.126) 1.224 5.974 ( 2.128 0.000 0.326) 2.153 5.983 ( -1.393 0.000 1.619) 2.136 6.013 ( -1.896 0.000 -0.056) 1.897 6.558 ( 3.652 0.000 -4.607) 5.879 6.627 ( -2.891 0.000 -5.008) 5.783 7.045 ( 4.408 0.000 0.159) 4.411 7.116 ( 5.045 0.000 -0.080) 5.046 7.131 ( -4.513 0.000 -0.598) 4.552 7.233 ( -6.990 0.000 -3.006) 7.609 8.151 ( 6.592 0.000 2.395) 7.014 8.254 ( -4.123 0.000 1.619) 4.429 8.689 ( 5.372 0.000 -1.817) 5.671 8.798 ( -6.179 0.000 1.057) 6.268 ======================= Grid point 56 (21/80) ======================= q-point: ( 0.00 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 11.458 5.856) 12.868 0.483 ( 0.000 8.569 13.492) 15.983 0.628 ( 0.000 22.279 6.236) 23.135 0.771 ( 0.000 -1.730 -1.155) 2.080 1.180 ( 0.000 -2.726 4.425) 5.197 1.329 ( 0.000 0.335 -5.959) 5.969 1.518 ( 0.000 0.683 -1.289) 1.459 1.652 ( 0.000 0.664 -1.650) 1.779 1.710 ( 0.000 -8.542 2.545) 8.913 1.793 ( 0.000 0.718 -1.457) 1.624 1.863 ( 0.000 -1.575 0.650) 1.704 2.225 ( 0.000 3.587 -1.209) 3.785 2.264 ( 0.000 22.564 -15.937) 27.625 2.275 ( 0.000 0.971 2.276) 2.474 2.451 ( 0.000 4.912 -3.322) 5.930 2.501 ( 0.000 3.504 0.173) 3.508 2.539 ( 0.000 0.607 -4.595) 4.635 2.693 ( 0.000 6.446 0.926) 6.512 2.911 ( 0.000 1.650 2.721) 3.182 3.019 ( 0.000 -4.432 0.372) 4.448 3.037 ( 0.000 1.611 -3.033) 3.434 3.473 ( 0.000 -1.277 0.977) 1.608 3.600 ( 0.000 3.306 -8.662) 9.272 3.681 ( 0.000 16.625 -18.980) 25.231 3.823 ( 0.000 -8.124 2.229) 8.424 3.850 ( 0.000 1.202 0.690) 1.386 4.013 ( 0.000 1.659 -1.078) 1.979 4.059 ( 0.000 -0.578 -0.445) 0.729 4.183 ( 0.000 8.159 -8.110) 11.504 4.298 ( 0.000 -1.077 -1.986) 2.260 4.477 ( 0.000 -2.409 -1.153) 2.670 4.602 ( 0.000 -3.012 -2.242) 3.755 5.092 ( 0.000 10.396 -1.864) 10.562 5.303 ( 0.000 -0.695 2.403) 2.502 5.884 ( 0.000 -4.914 1.375) 5.103 5.940 ( 0.000 -1.459 -0.245) 1.479 5.984 ( 0.000 4.144 0.204) 4.149 6.358 ( 0.000 16.416 -15.940) 22.882 6.479 ( 0.000 4.399 0.848) 4.480 6.726 ( 0.000 5.824 0.212) 5.828 6.872 ( 0.000 -2.130 2.233) 3.087 7.262 ( 0.000 -3.011 -1.450) 3.342 7.576 ( 0.000 -0.326 2.823) 2.841 7.605 ( 0.000 -0.918 0.417) 1.008 7.681 ( 0.000 -7.727 3.816) 8.618 7.754 ( 0.000 -1.877 -1.357) 2.316 8.462 ( 0.000 2.283 4.876) 5.384 9.001 ( 0.000 -11.976 7.930) 14.363 ======================= Grid point 57 (22/80) ======================= q-point: ( 0.14 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( -6.444 10.637 6.915) 14.230 0.547 ( 4.838 3.652 12.816) 14.177 0.702 ( 4.450 18.927 -3.328) 19.726 0.745 ( -1.856 0.477 -0.045) 1.917 1.188 ( 1.846 -0.832 4.709) 5.126 1.335 ( -2.780 4.734 -0.076) 5.491 1.547 ( 4.815 0.076 -2.877) 5.609 1.635 ( -1.283 -0.274 -1.024) 1.664 1.708 ( -0.597 -7.849 1.396) 7.994 1.810 ( 0.772 -0.608 0.437) 1.075 1.884 ( 2.704 -0.890 -1.325) 3.140 2.148 ( -9.266 22.537 -7.869) 25.607 2.234 ( 0.766 4.599 -0.136) 4.664 2.291 ( 0.849 4.920 1.096) 5.112 2.443 ( -0.713 2.980 -2.573) 4.001 2.479 ( -0.597 2.821 -1.835) 3.418 2.575 ( 1.881 5.968 -2.683) 6.808 2.670 ( -2.398 3.690 0.674) 4.452 2.877 ( -3.445 6.689 1.522) 7.676 2.927 ( -10.623 4.330 -0.977) 11.513 3.063 ( 2.841 -4.428 -0.106) 5.262 3.326 ( -6.072 12.884 0.375) 14.249 3.583 ( -4.820 6.338 -8.735) 11.819 3.615 ( -1.963 -3.614 -4.317) 5.962 3.823 ( -0.207 -6.680 1.312) 6.811 3.840 ( -1.041 -1.739 1.627) 2.600 3.974 ( -0.258 3.293 -0.871) 3.416 4.057 ( 1.287 1.260 0.438) 1.853 4.230 ( 0.860 1.063 -2.788) 3.106 4.262 ( -3.528 -0.138 -1.664) 3.903 4.454 ( 0.014 -5.289 0.874) 5.361 4.612 ( -0.528 -1.847 -2.001) 2.774 5.118 ( 3.100 9.843 -2.648) 10.654 5.422 ( 6.600 -2.944 -7.488) 10.407 5.894 ( 0.984 -4.842 0.656) 4.985 5.939 ( -0.169 -2.890 0.237) 2.904 5.990 ( 0.766 5.496 0.369) 5.561 6.317 ( -3.651 16.219 -11.434) 20.178 6.520 ( 2.769 3.916 -0.793) 4.861 6.700 ( -2.196 5.135 -0.241) 5.590 6.891 ( 1.943 -2.305 1.965) 3.598 7.163 ( -13.356 -0.449 13.289) 18.846 7.249 ( -2.471 -1.903 -1.257) 3.363 7.500 ( -7.787 -1.773 -1.954) 8.222 7.861 ( 8.030 -0.445 0.511) 8.059 8.132 ( 17.933 -7.886 -8.978) 21.549 8.471 ( 1.169 0.570 5.027) 5.192 8.954 ( -4.239 -8.972 7.145) 12.228 ======================= Grid point 58 (23/80) ======================= q-point: ( 0.29 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 11.958 -1.493 2.498) 12.307 0.593 ( -1.516 -1.737 4.911) 5.425 0.743 ( 4.085 6.482 1.313) 7.773 0.817 ( 8.664 10.933 -4.985) 14.813 1.172 ( -4.711 1.275 1.299) 5.051 1.331 ( 3.582 3.251 4.769) 6.793 1.550 ( -2.967 1.419 -1.949) 3.823 1.658 ( -3.025 -1.055 -1.492) 3.534 1.709 ( 3.042 -3.292 0.154) 4.485 1.796 ( -1.782 -0.849 1.555) 2.513 1.949 ( 3.264 10.608 -1.753) 11.236 2.044 ( 1.180 3.214 1.180) 3.622 2.257 ( 1.724 5.989 1.111) 6.330 2.309 ( 1.037 5.745 1.644) 6.065 2.424 ( -1.325 1.677 -2.079) 2.982 2.469 ( -0.979 10.817 -3.730) 11.484 2.597 ( -0.860 8.173 1.830) 8.419 2.614 ( -1.647 1.679 -0.279) 2.369 2.703 ( -8.774 3.990 1.581) 9.768 2.829 ( -4.249 10.084 1.813) 11.092 3.111 ( 2.864 -5.488 0.459) 6.207 3.314 ( 1.597 3.913 -1.976) 4.665 3.473 ( -4.980 1.567 -3.006) 6.024 3.580 ( -2.519 -0.151 -3.775) 4.541 3.824 ( 0.902 -5.446 0.481) 5.541 3.839 ( 0.607 -5.866 1.277) 6.035 3.987 ( 0.844 2.334 -2.977) 3.876 4.075 ( -0.074 0.508 -0.053) 0.517 4.188 ( -2.880 -0.546 0.121) 2.934 4.226 ( -1.255 1.030 0.359) 1.663 4.471 ( 1.381 -4.293 0.448) 4.532 4.585 ( -2.049 -2.035 -0.487) 2.929 5.203 ( 5.482 7.045 -3.736) 9.677 5.474 ( -0.711 -1.072 -9.279) 9.368 5.913 ( 0.727 -4.495 -0.066) 4.554 5.933 ( -0.395 -4.206 1.203) 4.392 6.015 ( 1.861 7.059 0.309) 7.306 6.229 ( -5.256 13.834 -4.500) 15.468 6.556 ( 1.719 4.413 -0.997) 4.840 6.685 ( 0.357 3.103 -3.909) 5.004 6.941 ( 3.096 -2.611 1.669) 4.380 7.047 ( -0.564 -1.442 6.187) 6.378 7.191 ( -3.896 -2.131 -1.436) 4.667 7.349 ( -7.856 -2.482 -3.514) 8.957 8.020 ( 8.421 0.919 1.763) 8.652 8.310 ( 2.152 0.511 -3.736) 4.341 8.528 ( 5.013 -5.042 1.125) 7.199 8.860 ( -5.439 -5.637 4.353) 8.961 ======================= Grid point 59 (24/80) ======================= q-point: ( 0.43 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 3.714 4.112 3.236) 6.417 0.539 ( -3.071 2.027 3.445) 5.041 0.886 ( 9.498 0.317 -0.751) 9.533 1.021 ( 3.915 -3.066 1.352) 5.153 1.090 ( 3.303 6.170 -6.585) 9.610 1.300 ( -8.804 -0.006 -0.786) 8.839 1.533 ( 1.936 -0.321 2.114) 2.884 1.595 ( -3.249 -1.222 2.239) 4.131 1.716 ( 0.621 5.826 1.343) 6.011 1.757 ( -2.410 1.183 1.629) 3.140 2.050 ( 5.667 2.737 0.339) 6.303 2.096 ( 1.256 -4.254 0.247) 4.442 2.303 ( 2.960 6.737 -1.771) 7.569 2.328 ( 0.694 6.612 -1.316) 6.777 2.398 ( -1.016 4.107 0.301) 4.242 2.426 ( -3.514 15.168 -1.212) 15.617 2.548 ( -0.924 -0.477 2.486) 2.695 2.580 ( -3.745 6.087 2.827) 7.685 2.651 ( 2.991 6.692 1.809) 7.550 2.733 ( -5.268 9.467 2.488) 11.116 3.184 ( 4.747 -4.574 -0.800) 6.640 3.281 ( -4.873 -3.169 -2.154) 6.199 3.457 ( 2.774 3.313 -2.364) 4.925 3.521 ( -3.499 1.997 -3.129) 5.101 3.848 ( 1.117 -5.746 -0.350) 5.864 3.854 ( 0.556 -5.286 0.001) 5.315 4.005 ( 1.330 0.151 -3.037) 3.319 4.043 ( -2.544 -1.182 -1.853) 3.362 4.171 ( 0.727 1.540 2.028) 2.648 4.196 ( -1.689 1.158 1.755) 2.697 4.502 ( 1.906 -3.028 0.412) 3.601 4.543 ( -2.256 -2.379 0.210) 3.286 5.315 ( 5.999 4.039 -5.128) 8.866 5.418 ( -4.585 1.500 -7.109) 8.591 5.919 ( 0.198 -4.024 0.797) 4.107 5.926 ( -0.407 -4.250 1.254) 4.449 6.062 ( 3.129 8.071 0.138) 8.657 6.134 ( -4.460 10.145 -0.672) 11.103 6.608 ( 3.530 4.730 -4.048) 7.157 6.670 ( -2.354 3.948 -4.857) 6.687 7.009 ( 4.330 -3.672 0.399) 5.691 7.093 ( 1.864 -2.618 -0.545) 3.259 7.107 ( -2.164 -2.363 -0.842) 3.313 7.209 ( -6.721 -2.298 -3.079) 7.741 8.171 ( 7.130 2.111 2.296) 7.782 8.281 ( -4.187 2.774 1.383) 5.209 8.637 ( 6.041 -5.115 -0.916) 7.968 8.751 ( -5.936 -4.483 1.085) 7.517 ======================= Grid point 63 (25/80) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 13.506 -1.948) 13.646 0.646 ( 0.000 9.049 11.710) 14.799 0.840 ( 0.000 9.255 -0.152) 9.256 0.970 ( 0.000 6.895 -3.971) 7.957 1.067 ( 0.000 -7.889 7.553) 10.922 1.355 ( 0.000 -2.371 -2.573) 3.499 1.502 ( 0.000 -1.049 5.031) 5.139 1.551 ( 0.000 2.527 -1.342) 2.862 1.696 ( 0.000 1.321 -1.769) 2.207 1.770 ( 0.000 -0.812 1.597) 1.792 1.801 ( 0.000 -3.945 1.392) 4.184 2.252 ( 0.000 -8.607 -0.180) 8.608 2.345 ( 0.000 6.847 -0.264) 6.852 2.400 ( 0.000 1.189 -0.199) 1.206 2.425 ( 0.000 -3.828 0.781) 3.907 2.524 ( 0.000 1.261 -3.338) 3.568 2.617 ( 0.000 6.098 -3.635) 7.099 2.788 ( 0.000 -1.672 -4.891) 5.169 2.916 ( 0.000 -0.295 3.529) 3.541 2.926 ( 0.000 -2.505 1.156) 2.758 3.215 ( 0.000 14.408 1.185) 14.457 3.456 ( 0.000 0.118 1.745) 1.749 3.498 ( 0.000 -6.129 -2.608) 6.661 3.661 ( 0.000 -7.229 4.170) 8.346 3.891 ( 0.000 3.467 -0.927) 3.588 3.984 ( 0.000 10.206 -9.451) 13.910 4.032 ( 0.000 0.542 -0.791) 0.959 4.046 ( 0.000 -0.610 -0.247) 0.658 4.185 ( 0.000 -7.375 -3.532) 8.177 4.248 ( 0.000 -4.165 -2.008) 4.623 4.497 ( 0.000 2.923 -10.372) 10.776 4.558 ( 0.000 -1.548 -5.314) 5.534 5.320 ( 0.000 12.457 -1.507) 12.548 5.397 ( 0.000 9.350 1.625) 9.490 5.752 ( 0.000 -8.661 0.235) 8.665 5.820 ( 0.000 -8.984 -0.570) 9.002 6.161 ( 0.000 11.728 0.160) 11.730 6.511 ( 0.000 -0.495 -8.256) 8.271 6.591 ( 0.000 6.691 1.431) 6.842 6.798 ( 0.000 -2.769 1.068) 2.968 6.886 ( 0.000 7.559 0.511) 7.576 7.177 ( 0.000 -5.750 -0.868) 5.815 7.552 ( 0.000 -2.187 1.010) 2.409 7.565 ( 0.000 -0.827 1.405) 1.631 7.629 ( 0.000 0.414 -0.392) 0.570 7.706 ( 0.000 -2.884 -1.677) 3.336 8.532 ( 0.000 5.048 5.230) 7.268 8.809 ( 0.000 -8.649 6.778) 10.989 ======================= Grid point 64 (26/80) ======================= q-point: ( 0.14 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -5.672 16.066 -1.100) 17.074 0.659 ( 0.344 8.403 8.818) 12.185 0.851 ( 1.198 10.519 1.757) 10.732 0.939 ( -1.136 2.872 -2.725) 4.119 1.118 ( 3.117 -5.175 6.629) 8.969 1.399 ( 2.482 -4.587 -2.068) 5.610 1.492 ( -1.393 -0.807 2.583) 3.043 1.579 ( 3.590 1.401 0.011) 3.854 1.669 ( -2.241 2.371 -2.735) 4.257 1.773 ( 0.916 -2.090 1.270) 2.612 1.825 ( 1.986 -2.687 1.379) 3.614 2.222 ( -3.716 -8.562 -0.764) 9.365 2.359 ( 1.312 7.278 -0.304) 7.401 2.413 ( -0.425 -0.089 0.770) 0.884 2.421 ( 2.009 2.104 -0.083) 2.911 2.545 ( 0.800 1.122 -0.853) 1.620 2.596 ( -1.181 3.127 -3.044) 4.521 2.755 ( -2.629 1.804 -2.515) 4.061 2.887 ( -2.622 -4.559 1.059) 5.364 2.959 ( 2.265 -2.508 0.423) 3.406 3.193 ( -1.886 16.409 1.115) 16.554 3.450 ( 0.073 2.091 1.274) 2.450 3.525 ( 2.418 -4.198 -2.060) 5.264 3.657 ( -0.420 -6.421 3.021) 7.108 3.821 ( -6.830 6.102 -4.758) 10.321 3.892 ( -7.821 7.733 -4.742) 11.977 4.020 ( -0.476 1.156 -1.732) 2.136 4.080 ( 1.519 1.796 -0.949) 2.536 4.165 ( -1.425 -6.271 -1.026) 6.512 4.280 ( 1.811 -2.779 -2.569) 4.195 4.384 ( -5.851 1.676 -2.249) 6.489 4.561 ( -1.732 -3.684 -4.405) 5.998 5.343 ( 1.698 12.737 -2.080) 13.016 5.451 ( 4.276 5.824 -1.988) 7.494 5.767 ( 1.371 -8.241 -0.539) 8.372 5.816 ( -0.381 -8.900 -0.041) 8.908 6.174 ( 1.253 11.836 0.275) 11.905 6.528 ( 1.333 1.287 -8.844) 9.036 6.598 ( 0.739 6.335 0.294) 6.385 6.812 ( -0.514 1.612 -0.313) 1.721 6.848 ( -2.238 2.783 1.573) 3.902 7.123 ( -7.124 -4.776 3.331) 9.201 7.248 ( -9.096 3.314 1.701) 9.829 7.446 ( -9.157 -3.978 -2.295) 10.244 7.857 ( 10.292 0.315 0.330) 10.302 7.979 ( 18.276 -6.816 -2.855) 19.714 8.523 ( -1.003 4.725 4.997) 6.950 8.791 ( -1.922 -8.036 5.724) 10.052 ======================= Grid point 65 (27/80) ======================= q-point: ( 0.29 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 5.619 15.187 -0.621) 16.205 0.667 ( 0.580 8.192 5.497) 9.882 0.876 ( 1.213 7.901 3.690) 8.805 0.958 ( 2.663 3.920 -1.806) 5.071 1.144 ( -0.007 -4.487 5.678) 7.237 1.391 ( -2.772 2.505 -2.003) 4.239 1.490 ( 0.494 -7.860 1.617) 8.039 1.581 ( -3.053 -3.408 -0.148) 4.578 1.702 ( 4.776 3.067 -1.973) 6.009 1.789 ( 0.264 0.773 1.631) 1.824 1.879 ( 3.797 -5.022 0.054) 6.297 2.115 ( -6.516 -6.071 -0.462) 8.917 2.391 ( 1.955 6.920 -0.060) 7.191 2.419 ( 0.897 1.760 1.528) 2.498 2.461 ( 1.547 5.261 -0.810) 5.544 2.532 ( -0.811 0.075 -0.552) 0.984 2.589 ( -0.752 1.181 0.434) 1.466 2.704 ( -2.903 3.229 -0.382) 4.359 2.839 ( -1.464 -1.582 -0.045) 2.156 2.973 ( -1.646 -6.803 -1.448) 7.147 3.180 ( 1.653 20.148 1.538) 20.274 3.473 ( 2.316 5.439 0.035) 5.911 3.567 ( -1.385 4.929 -3.014) 5.941 3.602 ( -4.936 6.410 -2.890) 8.591 3.707 ( -0.641 -3.190 0.030) 3.254 3.780 ( -3.982 0.947 -0.039) 4.093 4.001 ( -1.532 -1.323 -2.316) 3.075 4.055 ( -3.415 -3.861 -1.381) 5.337 4.170 ( 1.623 0.586 0.657) 1.847 4.268 ( -2.029 3.179 -0.471) 3.801 4.362 ( 2.003 -6.287 0.011) 6.598 4.511 ( -2.956 -5.816 -1.556) 6.707 5.382 ( 2.459 10.990 -1.734) 11.395 5.504 ( 0.873 4.588 -4.729) 6.647 5.793 ( 1.006 -7.894 -1.106) 8.035 5.810 ( -0.143 -8.386 0.797) 8.425 6.209 ( 2.500 12.247 0.330) 12.504 6.507 ( -5.251 12.546 -6.783) 15.198 6.625 ( 2.429 0.328 -0.661) 2.538 6.742 ( -1.510 3.900 -0.949) 4.288 6.887 ( 2.907 -2.768 0.700) 4.075 7.005 ( -2.935 -3.665 4.326) 6.385 7.145 ( -4.980 -1.060 -2.167) 5.534 7.282 ( -7.786 -4.304 -3.675) 9.626 8.055 ( 10.263 2.916 1.534) 10.779 8.263 ( 11.630 -6.019 -3.324) 13.510 8.492 ( -2.169 2.929 4.543) 5.824 8.736 ( -3.944 -6.991 3.334) 8.692 ======================= Grid point 66 (28/80) ======================= q-point: ( 0.43 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 4.846 11.945 2.859) 13.203 0.682 ( 0.706 11.391 3.879) 12.054 0.911 ( 3.349 1.589 0.953) 3.827 0.981 ( -1.892 -1.114 2.525) 3.346 1.179 ( 5.079 3.065 -1.237) 6.060 1.305 ( -6.425 1.992 -2.485) 7.171 1.494 ( 0.823 -4.340 2.432) 5.042 1.530 ( -2.404 -5.526 2.588) 6.558 1.768 ( 1.781 1.220 0.245) 2.173 1.786 ( -0.384 2.670 0.858) 2.830 1.952 ( 3.443 -7.932 -0.520) 8.663 2.014 ( -3.741 -7.592 0.035) 8.463 2.426 ( 1.473 4.343 0.006) 4.586 2.438 ( 0.608 2.244 1.557) 2.798 2.473 ( 0.803 6.342 -1.748) 6.627 2.514 ( -2.354 0.582 -1.111) 2.667 2.587 ( 1.920 3.978 1.977) 4.839 2.642 ( -3.340 3.355 0.742) 4.792 2.849 ( 2.231 -0.334 0.088) 2.258 2.911 ( -3.920 -2.957 -0.592) 4.946 3.260 ( 6.323 17.975 0.404) 19.059 3.407 ( -8.825 17.788 -1.606) 19.922 3.533 ( 3.443 5.396 -1.339) 6.539 3.591 ( -1.887 5.268 -2.252) 6.032 3.730 ( 1.460 -5.892 -0.321) 6.079 3.742 ( -0.282 -5.395 -0.055) 5.403 3.973 ( -0.776 -4.209 -1.468) 4.525 3.991 ( -2.629 -4.954 -1.118) 5.719 4.202 ( 1.645 2.399 0.893) 3.043 4.233 ( -1.668 2.871 0.647) 3.382 4.408 ( 2.566 -6.476 -0.180) 6.968 4.458 ( -2.642 -6.448 -0.416) 6.980 5.436 ( 3.083 8.399 -2.428) 9.271 5.489 ( -2.138 6.025 -3.942) 7.511 5.803 ( 0.299 -8.003 0.166) 8.010 5.808 ( -0.198 -7.841 0.431) 7.855 6.272 ( 4.319 13.042 0.063) 13.739 6.377 ( -6.722 14.212 -1.250) 15.772 6.684 ( 3.462 -0.655 -1.762) 3.939 6.737 ( -1.267 2.001 -3.643) 4.345 6.928 ( 3.188 -3.225 0.158) 4.537 7.017 ( -2.156 -3.548 -2.426) 4.808 7.052 ( 0.681 -3.028 -1.625) 3.503 7.151 ( -6.268 -3.790 -3.234) 8.006 8.236 ( 8.496 4.748 1.901) 9.917 8.360 ( -3.347 5.136 0.569) 6.157 8.511 ( 6.374 -7.098 1.119) 9.606 8.640 ( -6.138 -6.765 1.119) 9.203 ======================= Grid point 70 (29/80) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 -1.600 0.330) 1.634 0.788 ( 0.000 1.600 0.330) 1.634 0.959 ( 0.000 -0.932 4.472) 4.568 0.959 ( 0.000 0.932 4.472) 4.568 1.096 ( 0.000 -16.005 -0.046) 16.006 1.096 ( 0.000 16.005 -0.046) 16.006 1.593 ( 0.000 -0.715 -0.241) 0.755 1.593 ( 0.000 0.715 -0.241) 0.755 1.747 ( 0.000 -1.559 2.695) 3.114 1.747 ( 0.000 1.559 2.695) 3.114 1.926 ( 0.000 -19.587 -1.458) 19.642 1.926 ( 0.000 19.587 -1.458) 19.642 2.405 ( 0.000 -0.676 1.692) 1.822 2.405 ( 0.000 0.676 1.692) 1.822 2.487 ( 0.000 -4.739 -0.475) 4.763 2.487 ( 0.000 4.739 -0.475) 4.763 2.713 ( 0.000 -4.417 -3.928) 5.911 2.713 ( 0.000 4.417 -3.928) 5.911 2.911 ( 0.000 -0.105 0.593) 0.603 2.911 ( 0.000 0.105 0.593) 0.603 3.403 ( 0.000 -4.356 -0.171) 4.360 3.403 ( 0.000 4.356 -0.171) 4.360 3.529 ( 0.000 -7.118 4.427) 8.382 3.529 ( 0.000 7.118 4.427) 8.382 4.007 ( 0.000 -8.627 -2.049) 8.867 4.007 ( 0.000 8.627 -2.049) 8.867 4.038 ( 0.000 -0.145 -0.234) 0.276 4.038 ( 0.000 0.145 -0.234) 0.276 4.143 ( 0.000 -6.617 -3.485) 7.478 4.143 ( 0.000 6.617 -3.485) 7.478 4.534 ( 0.000 -1.189 -8.513) 8.595 4.534 ( 0.000 1.189 -8.513) 8.595 5.549 ( 0.000 -9.665 -1.602) 9.797 5.549 ( 0.000 9.665 -1.602) 9.797 5.619 ( 0.000 -10.004 0.523) 10.017 5.619 ( 0.000 10.004 0.523) 10.017 6.388 ( 0.000 -10.551 -1.379) 10.641 6.388 ( 0.000 10.551 -1.379) 10.641 6.714 ( 0.000 -5.589 1.417) 5.766 6.714 ( 0.000 5.589 1.417) 5.766 7.044 ( 0.000 -7.886 -0.366) 7.894 7.044 ( 0.000 7.886 -0.366) 7.894 7.546 ( 0.000 -0.902 -0.179) 0.919 7.546 ( 0.000 0.902 -0.179) 0.919 7.655 ( 0.000 -2.170 -1.430) 2.599 7.655 ( 0.000 2.170 -1.430) 2.599 8.654 ( 0.000 -7.395 5.717) 9.347 8.654 ( 0.000 7.395 5.717) 9.347 ======================= Grid point 72 (30/80) ======================= q-point: ( 0.14 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -2.567 -5.098 -0.967) 5.789 0.745 ( -2.567 5.098 -0.967) 5.789 0.982 ( 1.221 -7.649 6.599) 10.175 0.982 ( 1.221 7.649 6.599) 10.175 1.122 ( 2.581 -16.196 0.692) 16.415 1.122 ( 2.581 16.196 0.692) 16.415 1.578 ( -1.906 -2.728 -0.443) 3.357 1.578 ( -1.906 2.728 -0.443) 3.357 1.748 ( 0.604 -1.020 0.191) 1.201 1.748 ( 0.604 1.020 0.191) 1.201 1.933 ( 0.183 -16.537 -0.702) 16.553 1.933 ( 0.183 16.537 -0.702) 16.553 2.422 ( 1.633 -1.596 1.522) 2.745 2.422 ( 1.633 1.596 1.522) 2.745 2.500 ( 1.078 -5.091 0.298) 5.212 2.500 ( 1.078 5.091 0.298) 5.212 2.701 ( -1.009 -6.135 -3.257) 7.019 2.701 ( -1.009 6.135 -3.257) 7.019 2.888 ( -2.312 -3.815 0.183) 4.465 2.888 ( -2.312 3.815 0.183) 4.465 3.420 ( 1.714 -5.824 -0.216) 6.075 3.420 ( 1.714 5.824 -0.216) 6.075 3.541 ( 1.342 -5.557 3.795) 6.862 3.541 ( 1.342 5.557 3.795) 6.862 3.938 ( -5.118 -5.907 -3.718) 8.655 3.938 ( -5.118 5.907 -3.718) 8.655 4.029 ( -2.162 -1.705 -0.224) 2.762 4.029 ( -2.162 1.705 -0.224) 2.762 4.181 ( 3.003 -5.637 -1.911) 6.667 4.181 ( 3.003 5.637 -1.911) 6.667 4.472 ( -5.406 -5.277 -5.531) 9.362 4.472 ( -5.406 5.277 -5.531) 9.362 5.580 ( 2.238 -10.580 -2.327) 11.061 5.580 ( 2.238 10.580 -2.327) 11.061 5.618 ( 0.343 -10.100 0.252) 10.109 5.618 ( 0.343 10.100 0.252) 10.109 6.404 ( 1.640 -10.859 -1.124) 11.039 6.404 ( 1.640 10.859 -1.124) 11.039 6.735 ( 2.066 -6.092 0.093) 6.433 6.735 ( 2.066 6.092 0.093) 6.433 6.995 ( -5.263 -7.950 0.266) 9.538 6.995 ( -5.263 7.950 0.266) 9.538 7.348 ( -10.435 -5.868 -1.382) 12.051 7.348 ( -10.435 5.868 -1.382) 12.051 7.885 ( 14.105 -2.929 -0.414) 14.412 7.885 ( 14.105 2.929 -0.414) 14.412 8.642 ( -1.333 -7.250 4.920) 8.863 8.642 ( -1.333 7.250 4.920) 8.863 ======================= Grid point 74 (31/80) ======================= q-point: ( 0.29 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 2.555 -5.404 -1.168) 6.091 0.741 ( 2.555 5.404 -1.168) 6.091 0.983 ( -1.286 -7.315 6.788) 10.061 0.983 ( -1.286 7.315 6.788) 10.061 1.193 ( 4.897 -14.416 1.772) 15.327 1.193 ( 4.897 14.416 1.772) 15.327 1.517 ( -4.270 -3.850 -0.369) 5.761 1.517 ( -4.270 3.850 -0.369) 5.761 1.777 ( 2.150 -3.212 -1.587) 4.178 1.777 ( 2.150 3.212 -1.587) 4.178 1.917 ( -2.001 -10.324 -0.115) 10.516 1.917 ( -2.001 10.324 -0.115) 10.516 2.457 ( 1.746 -2.692 1.092) 3.389 2.457 ( 1.746 2.692 1.092) 3.389 2.510 ( -0.246 -4.046 1.135) 4.209 2.510 ( -0.246 4.046 1.135) 4.209 2.694 ( 0.629 -7.713 -1.724) 7.928 2.694 ( 0.629 7.713 -1.724) 7.928 2.833 ( -3.208 -6.590 -0.610) 7.354 2.833 ( -3.208 6.590 -0.610) 7.354 3.468 ( 3.411 -8.142 -0.343) 8.834 3.468 ( 3.411 8.142 -0.343) 8.834 3.582 ( 2.812 -3.286 2.051) 4.787 3.582 ( 2.812 3.286 2.051) 4.787 3.840 ( -4.909 -6.231 -4.285) 9.016 3.840 ( -4.909 6.231 -4.285) 9.016 3.954 ( -5.370 -3.246 0.147) 6.276 3.954 ( -5.370 3.246 0.147) 6.276 4.235 ( 2.617 -5.261 -0.543) 5.901 4.235 ( 2.617 5.261 -0.543) 5.901 4.377 ( -3.920 -6.908 -1.670) 8.116 4.377 ( -3.920 6.908 -1.670) 8.116 5.601 ( 0.560 -9.710 -0.603) 9.745 5.601 ( 0.560 9.710 -0.603) 9.745 5.642 ( 1.167 -6.899 -1.965) 7.268 5.642 ( 1.167 6.899 -1.965) 7.268 6.450 ( 3.203 -11.542 -0.649) 11.996 6.450 ( 3.203 11.542 -0.649) 11.996 6.761 ( -2.113 -7.616 -2.733) 8.363 6.761 ( -2.113 7.616 -2.733) 8.363 6.888 ( -2.221 -6.644 1.786) 7.230 6.888 ( -2.221 6.644 1.786) 7.230 7.191 ( -6.771 -4.661 -2.996) 8.749 7.191 ( -6.771 4.661 -2.996) 8.749 8.139 ( 12.351 -5.769 0.308) 13.635 8.139 ( 12.351 5.769 0.308) 13.635 8.598 ( -3.479 -6.957 3.176) 8.401 8.598 ( -3.479 6.957 3.176) 8.401 ======================= Grid point 76 (32/80) ======================= q-point: ( 0.43 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 5.706 -3.444 0.473) 6.682 0.827 ( 5.706 3.444 0.473) 6.682 0.929 ( -4.381 -4.699 3.760) 7.444 0.929 ( -4.381 4.699 3.760) 7.444 1.304 ( 6.437 -9.541 1.714) 11.637 1.304 ( 6.437 9.541 1.714) 11.637 1.422 ( -5.717 -5.202 0.694) 7.761 1.422 ( -5.717 5.202 0.694) 7.761 1.818 ( 2.222 -3.816 -0.758) 4.480 1.818 ( 2.222 3.816 -0.758) 4.480 1.867 ( -2.851 -4.979 0.198) 5.741 1.867 ( -2.851 4.979 0.198) 5.741 2.483 ( 0.987 -2.412 0.796) 2.725 2.483 ( 0.987 2.412 0.796) 2.725 2.498 ( -0.758 -2.025 0.941) 2.358 2.498 ( -0.758 2.025 0.941) 2.358 2.723 ( 2.239 -7.815 -0.816) 8.171 2.723 ( 2.239 7.815 -0.816) 8.171 2.773 ( -2.974 -7.593 -0.893) 8.203 2.773 ( -2.974 7.593 -0.893) 8.203 3.547 ( 4.636 -8.150 -1.003) 9.430 3.547 ( 4.636 8.150 -1.003) 9.430 3.615 ( -0.966 -5.191 -0.714) 5.328 3.615 ( -0.966 5.191 -0.714) 5.328 3.780 ( 0.151 -8.168 -1.328) 8.277 3.780 ( 0.151 8.168 -1.328) 8.277 3.846 ( -5.421 -5.564 0.593) 7.791 3.846 ( -5.421 5.564 0.593) 7.791 4.281 ( 2.206 -5.652 -0.224) 6.071 4.281 ( 2.206 5.652 -0.224) 6.071 4.322 ( -2.255 -6.303 -0.426) 6.708 4.322 ( -2.255 6.303 -0.426) 6.708 5.619 ( 1.326 -7.806 -0.581) 7.939 5.619 ( 1.326 7.806 -0.581) 7.939 5.643 ( -0.909 -6.602 -1.414) 6.812 5.643 ( -0.909 6.602 -1.414) 6.812 6.528 ( 5.098 -12.002 -0.342) 13.044 6.528 ( 5.098 12.002 -0.342) 13.044 6.645 ( -7.105 -11.256 -0.608) 13.325 6.645 ( -7.105 11.256 -0.608) 13.325 6.948 ( 5.758 -4.432 -2.138) 7.574 6.948 ( 5.758 4.432 -2.138) 7.574 7.067 ( -6.485 -4.286 -3.549) 8.545 7.067 ( -6.485 4.286 -3.549) 8.545 8.349 ( 9.713 -6.548 0.840) 11.744 8.349 ( 9.713 6.548 0.840) 11.744 8.504 ( -6.518 -6.730 1.655) 9.514 8.504 ( -6.518 6.730 1.655) 9.514 ======================= Grid point 98 (33/80) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 0.000 0.000 4.555) 4.555 0.552 ( 0.000 0.000 16.457) 16.457 0.765 ( 0.000 0.000 -3.598) 3.598 0.851 ( 0.000 0.000 17.055) 17.055 0.960 ( 0.000 0.000 16.429) 16.429 1.254 ( 0.000 0.000 3.266) 3.266 1.415 ( 0.000 0.000 -2.410) 2.410 1.496 ( 0.000 0.000 -0.667) 0.667 1.728 ( 0.000 0.000 5.777) 5.777 1.771 ( 0.000 0.000 -5.246) 5.246 1.879 ( 0.000 0.000 -0.640) 0.640 1.970 ( 0.000 0.000 7.105) 7.105 2.131 ( 0.000 0.000 -5.096) 5.096 2.249 ( 0.000 0.000 -2.959) 2.959 2.328 ( 0.000 0.000 -3.011) 3.011 2.425 ( 0.000 0.000 1.982) 1.982 2.525 ( 0.000 0.000 2.706) 2.706 2.685 ( 0.000 0.000 -1.247) 1.247 2.841 ( 0.000 0.000 -1.529) 1.529 2.921 ( 0.000 0.000 -5.433) 5.433 3.097 ( 0.000 0.000 1.858) 1.858 3.282 ( 0.000 0.000 0.645) 0.645 3.477 ( 0.000 0.000 -1.845) 1.845 3.563 ( 0.000 0.000 -7.392) 7.392 3.877 ( 0.000 0.000 2.283) 2.283 3.964 ( 0.000 0.000 1.057) 1.057 3.972 ( 0.000 0.000 0.056) 0.056 4.053 ( 0.000 0.000 -0.523) 0.523 4.067 ( 0.000 0.000 0.294) 0.294 4.245 ( 0.000 0.000 -3.781) 3.781 4.537 ( 0.000 0.000 1.263) 1.263 4.632 ( 0.000 0.000 -0.841) 0.841 4.917 ( 0.000 0.000 -2.771) 2.771 5.195 ( 0.000 0.000 -9.191) 9.191 5.914 ( 0.000 0.000 0.798) 0.798 5.991 ( 0.000 0.000 0.171) 0.171 5.999 ( 0.000 0.000 1.990) 1.990 6.027 ( 0.000 0.000 -2.016) 2.016 6.463 ( 0.000 0.000 2.432) 2.432 6.672 ( 0.000 0.000 -0.029) 0.029 6.947 ( 0.000 0.000 3.245) 3.245 7.242 ( 0.000 0.000 -3.079) 3.079 7.616 ( 0.000 0.000 0.617) 0.617 7.649 ( 0.000 0.000 2.992) 2.992 7.749 ( 0.000 0.000 -0.978) 0.978 7.790 ( 0.000 0.000 -0.707) 0.707 8.568 ( 0.000 0.000 7.729) 7.729 9.142 ( 0.000 0.000 -3.908) 3.908 ======================= Grid point 99 (34/80) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 4.078 0.000 3.626) 5.456 0.530 ( -1.450 0.000 13.309) 13.388 0.737 ( -2.888 0.000 -2.759) 3.994 0.849 ( 0.230 0.000 14.499) 14.501 1.066 ( 10.343 0.000 13.737) 17.196 1.249 ( -1.490 0.000 1.216) 1.923 1.478 ( 2.939 0.000 -4.065) 5.016 1.501 ( 0.643 0.000 -1.512) 1.643 1.729 ( 0.792 0.000 2.463) 2.587 1.762 ( 1.480 0.000 1.085) 1.835 1.859 ( -1.639 0.000 0.251) 1.658 2.010 ( 3.536 0.000 3.869) 5.242 2.138 ( 0.718 0.000 -4.284) 4.344 2.237 ( -1.099 0.000 -2.226) 2.483 2.328 ( 0.140 0.000 -0.789) 0.801 2.415 ( -1.133 0.000 1.163) 1.624 2.547 ( 1.927 0.000 2.205) 2.929 2.663 ( -2.203 0.000 -0.167) 2.209 2.812 ( -2.982 0.000 -0.365) 3.004 2.859 ( -5.423 0.000 -2.454) 5.953 3.132 ( 3.511 0.000 -0.191) 3.516 3.239 ( -2.357 0.000 2.321) 3.308 3.457 ( -2.588 0.000 -3.647) 4.472 3.540 ( -2.307 0.000 -6.897) 7.272 3.884 ( 0.607 0.000 1.497) 1.615 3.941 ( -1.816 0.000 0.899) 2.027 3.955 ( -0.893 0.000 0.840) 1.226 4.039 ( 1.086 0.000 0.448) 1.174 4.166 ( 4.660 0.000 -1.552) 4.912 4.222 ( -2.105 0.000 -3.067) 3.720 4.535 ( -0.129 0.000 1.277) 1.284 4.624 ( -0.816 0.000 -0.625) 1.028 4.932 ( 2.081 0.000 -3.806) 4.338 5.226 ( 2.130 0.000 -10.965) 11.171 5.924 ( 0.953 0.000 0.816) 1.254 5.975 ( -0.743 0.000 1.429) 1.611 6.016 ( 0.987 0.000 0.333) 1.042 6.028 ( 0.061 0.000 -1.721) 1.722 6.481 ( 1.561 0.000 0.950) 1.827 6.640 ( -3.097 0.000 -0.506) 3.138 6.959 ( 1.302 0.000 2.826) 3.112 7.225 ( -1.792 0.000 -2.815) 3.337 7.353 ( -15.358 0.000 4.339) 15.959 7.481 ( -9.944 0.000 -1.426) 10.046 7.884 ( 9.013 0.000 1.202) 9.092 8.052 ( 13.177 0.000 -4.854) 14.043 8.586 ( 1.573 0.000 6.939) 7.115 9.088 ( -5.327 0.000 -2.446) 5.862 ======================= Grid point 100 (35/80) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 4.966 0.000 2.772) 5.688 0.604 ( 10.981 0.000 5.393) 12.234 0.664 ( -4.495 0.000 -0.862) 4.577 0.860 ( 1.250 0.000 8.276) 8.370 1.182 ( -4.950 0.000 0.974) 5.045 1.306 ( 13.705 0.000 8.306) 16.026 1.437 ( -7.044 0.000 -6.630) 9.673 1.519 ( 1.869 0.000 0.303) 1.893 1.747 ( 0.223 0.000 -0.535) 0.580 1.816 ( -3.185 0.000 -0.778) 3.278 1.887 ( 9.725 0.000 5.888) 11.369 2.088 ( 4.539 0.000 -0.180) 4.542 2.163 ( 2.210 0.000 -1.168) 2.499 2.213 ( -1.437 0.000 -0.973) 1.736 2.332 ( -0.421 0.000 2.942) 2.972 2.383 ( -1.967 0.000 -0.581) 2.051 2.586 ( 2.045 0.000 1.767) 2.703 2.610 ( -2.861 0.000 2.137) 3.571 2.736 ( -4.651 0.000 1.229) 4.811 2.763 ( -4.233 0.000 0.021) 4.233 3.217 ( 5.076 0.000 -3.224) 6.013 3.219 ( 0.049 0.000 1.634) 1.634 3.386 ( -4.433 0.000 -3.861) 5.879 3.482 ( -3.644 0.000 -6.131) 7.132 3.896 ( 0.547 0.000 0.132) 0.563 3.924 ( 0.102 0.000 -0.055) 0.116 3.934 ( -1.144 0.000 0.263) 1.174 4.053 ( -0.683 0.000 -1.069) 1.269 4.177 ( -0.817 0.000 -0.008) 0.817 4.225 ( 0.947 0.000 -0.024) 0.947 4.536 ( 0.284 0.000 1.263) 1.295 4.602 ( -1.411 0.000 -0.082) 1.414 5.000 ( 4.815 0.000 -7.138) 8.610 5.243 ( -0.721 0.000 -11.982) 12.004 5.949 ( 1.640 0.000 0.782) 1.817 5.971 ( 0.408 0.000 1.179) 1.247 6.026 ( -0.397 0.000 -0.977) 1.054 6.027 ( 0.028 0.000 0.688) 0.688 6.500 ( -0.141 0.000 0.133) 0.194 6.579 ( -2.655 0.000 -2.863) 3.904 6.995 ( 2.433 0.000 1.736) 2.989 7.131 ( -7.681 0.000 0.349) 7.689 7.178 ( -3.035 0.000 -2.079) 3.679 7.299 ( -8.914 0.000 -3.734) 9.664 8.052 ( 8.528 0.000 1.961) 8.751 8.230 ( 5.780 0.000 -3.899) 6.972 8.617 ( 1.804 0.000 4.204) 4.575 8.957 ( -8.079 0.000 -0.950) 8.135 ======================= Grid point 101 (36/80) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 4.977 0.000 2.154) 5.423 0.573 ( -4.945 0.000 0.993) 5.044 0.888 ( 14.889 0.000 1.441) 14.959 0.921 ( 5.447 0.000 1.783) 5.731 1.076 ( -4.771 0.000 -0.898) 4.854 1.232 ( -13.719 0.000 -6.211) 15.060 1.550 ( 11.314 0.000 2.902) 11.680 1.597 ( 5.935 0.000 3.190) 6.737 1.707 ( -4.535 0.000 2.524) 5.190 1.723 ( -6.859 0.000 -0.612) 6.886 2.063 ( 7.814 0.000 3.002) 8.371 2.170 ( -3.583 0.000 0.690) 3.649 2.178 ( 4.731 0.000 -2.010) 5.141 2.224 ( 2.985 0.000 0.152) 2.989 2.290 ( -2.388 0.000 2.464) 3.431 2.338 ( -3.721 0.000 2.339) 4.395 2.588 ( 1.278 0.000 3.097) 3.350 2.630 ( 2.771 0.000 1.561) 3.180 2.648 ( -4.334 0.000 2.409) 4.959 2.691 ( -3.546 0.000 0.908) 3.660 3.240 ( 2.253 0.000 -0.317) 2.276 3.303 ( -4.092 0.000 -2.474) 4.782 3.315 ( 5.047 0.000 -4.943) 7.065 3.405 ( -4.418 0.000 -5.625) 7.153 3.905 ( 0.430 0.000 -0.590) 0.730 3.915 ( -0.763 0.000 -0.396) 0.860 3.947 ( 2.384 0.000 -1.540) 2.839 4.006 ( -3.429 0.000 -2.215) 4.082 4.192 ( 1.685 0.000 2.049) 2.653 4.221 ( -1.113 0.000 1.610) 1.957 4.548 ( 1.036 0.000 1.055) 1.478 4.573 ( -1.518 0.000 0.560) 1.618 5.101 ( 5.493 0.000 -10.201) 11.586 5.196 ( -4.064 0.000 -11.692) 12.378 5.982 ( 1.748 0.000 0.505) 1.820 5.990 ( 1.402 0.000 1.370) 1.960 6.011 ( -1.203 0.000 -0.124) 1.209 6.016 ( -1.139 0.000 1.459) 1.851 6.495 ( 0.652 0.000 -1.322) 1.474 6.531 ( -2.649 0.000 -3.729) 4.574 7.050 ( 3.223 0.000 0.351) 3.242 7.071 ( 1.197 0.000 -4.033) 4.207 7.115 ( -3.487 0.000 -0.984) 3.624 7.151 ( -6.458 0.000 -5.019) 8.180 8.198 ( 6.382 0.000 1.867) 6.649 8.274 ( -1.129 0.000 0.013) 1.129 8.674 ( 4.770 0.000 0.457) 4.792 8.799 ( -7.969 0.000 -0.814) 8.010 ======================= Grid point 105 (37/80) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 14.494 -3.081) 14.818 0.568 ( 0.000 2.243 12.916) 13.110 0.733 ( 0.000 -0.461 -2.619) 2.659 0.903 ( 0.000 5.085 14.488) 15.355 1.238 ( 0.000 6.808 -0.392) 6.820 1.280 ( 0.000 0.468 4.888) 4.910 1.494 ( 0.000 0.235 -0.755) 0.790 1.603 ( 0.000 6.261 -2.373) 6.696 1.720 ( 0.000 -4.586 -1.841) 4.942 1.815 ( 0.000 3.464 4.021) 5.307 1.860 ( 0.000 -1.709 -1.336) 2.169 2.122 ( 0.000 20.723 0.883) 20.742 2.198 ( 0.000 6.332 -1.331) 6.470 2.330 ( 0.000 4.173 2.233) 4.733 2.383 ( 0.000 5.337 -3.197) 6.221 2.442 ( 0.000 -0.009 -4.519) 4.519 2.534 ( 0.000 1.244 2.649) 2.926 2.685 ( 0.000 1.612 -1.476) 2.185 2.916 ( 0.000 5.746 -2.101) 6.118 2.954 ( 0.000 4.529 -4.845) 6.632 3.050 ( 0.000 -3.367 2.438) 4.157 3.358 ( 0.000 10.963 -7.665) 13.377 3.477 ( 0.000 0.104 -0.796) 0.802 3.531 ( 0.000 -2.978 -5.052) 5.865 3.867 ( 0.000 -7.136 1.934) 7.393 3.868 ( 0.000 -0.701 1.118) 1.320 3.993 ( 0.000 1.487 -0.570) 1.592 4.050 ( 0.000 -0.259 -0.281) 0.382 4.120 ( 0.000 3.030 -1.278) 3.289 4.240 ( 0.000 -0.855 -3.679) 3.777 4.469 ( 0.000 -6.089 -0.200) 6.093 4.544 ( 0.000 -6.569 -3.273) 7.339 5.052 ( 0.000 11.221 -1.759) 11.358 5.243 ( 0.000 4.782 -5.968) 7.647 5.921 ( 0.000 -5.731 1.767) 5.997 5.935 ( 0.000 -2.957 -0.169) 2.961 5.996 ( 0.000 5.314 1.007) 5.409 6.171 ( 0.000 10.844 -5.396) 12.112 6.512 ( 0.000 4.897 2.576) 5.534 6.728 ( 0.000 5.351 -0.248) 5.356 6.928 ( 0.000 -2.087 3.133) 3.764 7.214 ( 0.000 -2.903 -3.258) 4.364 7.614 ( 0.000 -0.206 0.764) 0.791 7.641 ( 0.000 -0.891 3.111) 3.236 7.717 ( 0.000 -6.431 0.708) 6.470 7.727 ( 0.000 -2.158 -1.172) 2.455 8.589 ( 0.000 2.215 7.471) 7.793 9.062 ( 0.000 -7.034 -0.544) 7.055 ======================= Grid point 106 (38/80) ======================= q-point: ( 0.14 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -6.038 1.325 12.260) 13.730 0.577 ( 3.660 14.606 -1.069) 15.095 0.721 ( -1.360 0.744 -1.180) 1.948 0.877 ( -2.111 4.471 12.399) 13.349 1.276 ( -1.062 1.425 2.562) 3.118 1.344 ( 6.336 4.825 1.849) 8.176 1.496 ( 1.411 0.270 -1.346) 1.969 1.599 ( -0.061 3.480 -1.968) 3.999 1.706 ( -1.270 -4.222 -1.391) 4.623 1.850 ( 3.332 2.988 3.803) 5.873 1.857 ( 0.039 1.294 -1.099) 1.699 2.085 ( -2.528 15.032 1.100) 15.283 2.231 ( 2.532 6.892 -0.342) 7.351 2.333 ( 0.173 5.350 1.375) 5.526 2.386 ( 0.386 5.468 -2.322) 5.953 2.428 ( -0.690 3.168 -2.352) 4.006 2.564 ( 2.402 1.175 1.177) 2.921 2.670 ( -1.433 1.746 -0.410) 2.295 2.863 ( -6.509 4.581 -2.934) 8.483 2.916 ( -2.288 8.209 -0.430) 8.533 3.066 ( 1.573 -5.362 0.628) 5.623 3.294 ( -3.668 7.416 -3.307) 8.911 3.466 ( -1.946 1.263 -2.993) 3.786 3.521 ( -1.085 -1.755 -4.927) 5.341 3.846 ( -1.036 -4.489 1.058) 4.727 3.873 ( -0.510 -4.757 1.341) 4.969 3.963 ( -1.728 1.587 -0.154) 2.351 4.058 ( 1.007 0.738 -0.144) 1.257 4.187 ( 3.811 0.863 -1.670) 4.249 4.217 ( -1.948 -0.232 -2.712) 3.347 4.463 ( 0.051 -6.470 0.128) 6.472 4.561 ( 0.926 -5.111 -3.037) 6.017 5.059 ( 1.155 10.927 -2.647) 11.302 5.268 ( 1.845 4.401 -7.580) 8.957 5.917 ( -0.157 -5.388 1.540) 5.606 5.943 ( 0.711 -3.480 0.191) 3.557 6.003 ( 0.769 5.843 0.917) 5.964 6.169 ( -0.299 10.701 -4.695) 11.689 6.523 ( 1.096 4.091 1.139) 4.386 6.695 ( -3.232 5.292 -0.480) 6.219 6.939 ( 1.229 -2.177 2.772) 3.733 7.198 ( -1.734 -2.859 -3.046) 4.523 7.334 ( -15.165 -1.844 4.198) 15.843 7.460 ( -10.442 -2.211 -1.689) 10.806 7.878 ( 9.781 -0.499 1.190) 9.865 8.016 ( 14.782 -3.387 -3.424) 15.546 8.593 ( 0.277 1.045 6.977) 7.060 9.018 ( -4.434 -6.310 -0.117) 7.713 ======================= Grid point 107 (39/80) ======================= q-point: ( 0.29 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 8.694 -1.481 12.078) 14.956 0.659 ( 3.404 10.855 -1.729) 11.506 0.689 ( 1.029 6.762 0.375) 6.850 0.864 ( 1.675 2.772 5.873) 6.707 1.204 ( -6.251 2.227 1.567) 6.818 1.380 ( -2.892 -0.269 -1.393) 3.222 1.526 ( 1.825 0.585 0.135) 1.921 1.637 ( 1.836 7.201 1.024) 7.502 1.708 ( 2.656 -3.799 -0.252) 4.642 1.833 ( -1.759 1.279 1.465) 2.622 1.950 ( 6.034 3.684 1.984) 7.343 2.064 ( 0.777 4.139 1.279) 4.401 2.265 ( 0.516 3.732 -1.139) 3.936 2.320 ( -1.903 5.483 -1.898) 6.106 2.406 ( 1.745 4.309 1.587) 4.912 2.433 ( 1.274 12.795 0.633) 12.874 2.608 ( 1.540 1.210 0.285) 1.979 2.639 ( -0.919 3.991 2.025) 4.569 2.727 ( -6.327 1.767 0.821) 6.620 2.862 ( -3.674 11.664 1.028) 12.272 3.102 ( 2.102 -7.610 -1.428) 8.023 3.255 ( -1.145 1.888 -3.885) 4.469 3.416 ( -2.461 2.931 -2.255) 4.442 3.491 ( -2.004 1.069 -4.749) 5.264 3.834 ( -0.157 -5.410 0.412) 5.428 3.859 ( -0.668 -5.583 0.571) 5.652 3.942 ( -0.427 1.019 -1.291) 1.699 4.056 ( -1.870 -0.316 -1.597) 2.479 4.190 ( 0.104 0.378 0.142) 0.417 4.234 ( 0.862 0.853 0.350) 1.263 4.478 ( 1.292 -5.421 0.089) 5.574 4.563 ( -0.659 -3.814 -1.788) 4.264 5.104 ( 3.425 9.576 -5.262) 11.451 5.285 ( -0.365 4.443 -8.889) 9.944 5.922 ( 0.671 -4.952 1.098) 5.117 5.955 ( 0.356 -4.328 0.919) 4.439 6.025 ( 1.631 7.101 0.746) 7.324 6.155 ( -1.252 10.003 -2.882) 10.485 6.544 ( 0.680 4.089 -0.262) 4.153 6.627 ( -3.123 4.734 -1.895) 5.979 6.972 ( 2.085 -2.411 1.703) 3.614 7.111 ( -7.809 -1.918 0.314) 8.047 7.150 ( -3.359 -3.062 -2.514) 5.194 7.272 ( -8.967 -2.763 -3.822) 10.131 8.060 ( 9.150 0.836 1.931) 9.388 8.229 ( 7.632 -0.199 -3.774) 8.517 8.597 ( 0.446 -1.591 4.953) 5.221 8.904 ( -7.224 -4.925 0.047) 8.744 ======================= Grid point 108 (40/80) ======================= q-point: ( 0.43 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 2.009 7.661 6.614) 10.319 0.627 ( -2.285 5.824 4.730) 7.843 0.903 ( 11.701 0.430 2.428) 11.959 0.967 ( 11.547 4.233 -3.868) 12.893 1.066 ( -7.824 1.472 1.908) 8.187 1.232 ( -12.121 0.149 -4.933) 13.087 1.582 ( 3.884 0.015 2.384) 4.557 1.649 ( -1.640 -0.296 3.096) 3.516 1.750 ( 2.065 4.745 2.064) 5.571 1.796 ( -2.173 2.829 1.884) 4.034 2.069 ( 5.491 -0.357 1.414) 5.681 2.103 ( 1.916 -2.779 0.415) 3.401 2.251 ( -1.237 5.135 -2.906) 6.029 2.267 ( -2.992 4.743 -3.741) 6.741 2.442 ( 1.724 6.539 3.737) 7.727 2.458 ( 0.521 12.575 3.315) 13.015 2.599 ( -0.013 0.374 2.462) 2.490 2.634 ( -3.282 2.004 2.595) 4.639 2.687 ( 4.034 7.852 1.720) 8.993 2.777 ( -5.031 11.178 1.637) 12.367 3.151 ( 3.181 -6.345 -2.758) 7.615 3.216 ( -3.209 -3.739 -4.297) 6.538 3.404 ( 1.325 4.728 -2.551) 5.533 3.446 ( -2.590 3.380 -3.987) 5.833 3.838 ( 0.500 -5.757 -0.588) 5.809 3.849 ( -0.530 -5.632 -0.561) 5.685 3.952 ( 1.642 0.148 -1.936) 2.543 4.001 ( -3.206 -0.743 -2.145) 3.928 4.209 ( 1.414 1.076 1.806) 2.533 4.232 ( -0.816 0.763 1.721) 2.052 4.507 ( 1.726 -4.166 -0.122) 4.511 4.540 ( -1.622 -3.548 -0.688) 3.961 5.179 ( 4.197 7.594 -7.649) 11.567 5.251 ( -3.073 5.656 -8.833) 10.930 5.939 ( 0.956 -4.555 1.199) 4.806 5.953 ( -0.468 -4.449 1.328) 4.666 6.067 ( 2.647 7.783 0.328) 8.228 6.118 ( -2.538 8.762 -0.813) 9.159 6.551 ( 0.746 5.353 -1.289) 5.557 6.582 ( -2.110 4.864 -3.325) 6.258 7.006 ( 1.761 -4.062 -1.069) 4.555 7.060 ( 1.800 -1.749 -2.595) 3.610 7.072 ( -4.369 -4.402 -2.241) 6.594 7.133 ( -5.395 -1.894 -4.059) 7.012 8.215 ( 6.848 1.902 1.815) 7.335 8.296 ( -0.850 2.316 -0.143) 2.471 8.637 ( 4.456 -3.698 0.991) 5.875 8.759 ( -7.633 -4.009 -0.391) 8.630 ======================= Grid point 112 (41/80) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 6.233 5.441) 8.274 0.729 ( 0.000 5.627 -3.909) 6.852 0.818 ( 0.000 9.220 -2.027) 9.440 1.001 ( 0.000 3.855 6.405) 7.475 1.241 ( 0.000 -3.666 9.115) 9.824 1.333 ( 0.000 -0.212 1.406) 1.422 1.521 ( 0.000 2.514 -1.277) 2.820 1.606 ( 0.000 1.113 4.560) 4.694 1.662 ( 0.000 0.496 -1.498) 1.578 1.808 ( 0.000 -1.137 2.870) 3.087 1.821 ( 0.000 -2.052 0.162) 2.058 2.226 ( 0.000 -11.720 -2.849) 12.061 2.355 ( 0.000 5.373 1.597) 5.605 2.394 ( 0.000 6.883 -0.213) 6.886 2.457 ( 0.000 3.281 2.522) 4.138 2.483 ( 0.000 3.038 -0.240) 3.047 2.581 ( 0.000 3.262 0.016) 3.262 2.695 ( 0.000 -1.994 -4.075) 4.537 2.921 ( 0.000 -4.299 -1.634) 4.599 2.944 ( 0.000 -2.390 -0.948) 2.571 3.242 ( 0.000 17.351 1.361) 17.404 3.465 ( 0.000 -3.125 -0.613) 3.185 3.488 ( 0.000 1.690 1.195) 2.070 3.710 ( 0.000 17.760 -14.445) 22.893 3.739 ( 0.000 -3.516 2.711) 4.440 3.866 ( 0.000 1.104 -1.462) 1.832 4.016 ( 0.000 0.814 -0.665) 1.051 4.043 ( 0.000 -0.475 0.026) 0.475 4.125 ( 0.000 -4.155 -2.358) 4.778 4.194 ( 0.000 -4.582 -3.316) 5.656 4.356 ( 0.000 -3.775 -4.641) 5.982 4.423 ( 0.000 -5.497 -7.429) 9.241 5.292 ( 0.000 12.925 -1.089) 12.971 5.380 ( 0.000 9.265 -2.623) 9.629 5.772 ( 0.000 -9.541 1.397) 9.643 5.809 ( 0.000 -8.980 -0.449) 8.991 6.170 ( 0.000 11.016 0.735) 11.040 6.361 ( 0.000 6.538 -6.106) 8.946 6.632 ( 0.000 6.818 2.586) 7.292 6.832 ( 0.000 0.557 1.701) 1.790 6.886 ( 0.000 2.117 -0.401) 2.155 7.132 ( 0.000 -5.568 -3.601) 6.631 7.585 ( 0.000 -3.672 2.251) 4.307 7.610 ( 0.000 -2.387 2.718) 3.617 7.628 ( 0.000 -0.441 0.317) 0.543 7.677 ( 0.000 -2.549 -0.983) 2.732 8.656 ( 0.000 4.764 6.638) 8.171 8.914 ( 0.000 -7.834 3.090) 8.421 ======================= Grid point 113 (42/80) ======================= q-point: ( 0.14 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -4.311 9.999 5.546) 12.219 0.761 ( 1.705 4.338 1.392) 4.865 0.844 ( 3.002 10.923 -2.391) 11.577 0.994 ( -1.332 6.309 7.060) 9.561 1.258 ( 0.991 -3.327 6.374) 7.258 1.361 ( 1.670 -3.589 -0.907) 4.061 1.513 ( -0.365 1.592 -0.261) 1.654 1.607 ( -1.127 -1.082 0.175) 1.572 1.635 ( -0.162 1.187 1.936) 2.276 1.816 ( 1.025 -2.868 3.034) 4.299 1.842 ( 1.545 -0.679 0.373) 1.728 2.193 ( -3.653 -11.126 -2.235) 11.921 2.349 ( 0.523 8.877 -0.311) 8.898 2.424 ( 1.865 5.197 0.189) 5.525 2.453 ( 1.007 4.726 3.352) 5.881 2.540 ( 2.869 3.044 0.466) 4.209 2.562 ( -0.400 0.104 -0.026) 0.414 2.704 ( 0.417 -0.495 -2.258) 2.349 2.889 ( -3.043 -3.481 -1.143) 4.763 2.947 ( 0.126 -4.332 -1.735) 4.668 3.219 ( -1.829 17.967 1.215) 18.101 3.472 ( -0.400 1.280 0.550) 1.449 3.494 ( 1.582 1.400 -0.884) 2.290 3.620 ( -7.571 17.459 -10.632) 21.799 3.727 ( -0.565 -5.595 1.701) 5.875 3.833 ( -3.320 0.160 -1.971) 3.864 3.990 ( -1.902 1.023 -1.214) 2.478 4.059 ( 0.001 -1.128 -1.098) 1.574 4.141 ( 1.289 -4.420 -1.211) 4.761 4.227 ( 2.825 -0.806 -2.512) 3.865 4.334 ( -0.698 -4.912 -2.668) 5.633 4.448 ( 1.374 -6.242 -6.300) 8.975 5.298 ( 0.904 13.175 -1.807) 13.329 5.398 ( 1.407 8.944 -3.266) 9.625 5.772 ( 0.165 -9.444 1.034) 9.502 5.815 ( 0.518 -9.037 -0.020) 9.051 6.183 ( 1.356 11.264 0.724) 11.368 6.374 ( 1.156 7.910 -6.055) 10.028 6.621 ( -0.817 5.794 1.814) 6.126 6.813 ( -2.805 5.084 0.015) 5.806 6.879 ( 0.360 -2.665 1.417) 3.040 7.112 ( -2.205 -6.073 -3.199) 7.210 7.302 ( -14.278 -0.678 2.556) 14.521 7.400 ( -11.629 -3.788 -1.855) 12.370 7.872 ( 11.852 0.077 1.155) 11.909 7.943 ( 15.963 -3.644 -0.732) 16.390 8.639 ( -1.760 3.973 6.178) 7.553 8.881 ( -3.393 -7.436 2.689) 8.604 ======================= Grid point 114 (43/80) ======================= q-point: ( 0.29 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 7.361 10.241 7.693) 14.773 0.775 ( -0.036 5.694 4.809) 7.453 0.918 ( 2.413 10.409 -0.874) 10.721 0.967 ( 0.724 7.669 3.451) 8.441 1.240 ( -3.406 0.055 3.372) 4.793 1.342 ( -3.558 -1.892 -2.509) 4.747 1.524 ( 1.112 -1.546 1.327) 2.321 1.586 ( 0.018 -6.672 0.987) 6.745 1.687 ( 4.699 1.320 1.183) 5.022 1.835 ( 0.067 -1.154 3.100) 3.308 1.877 ( 2.840 -4.012 -0.208) 4.920 2.102 ( -5.264 -8.407 -0.935) 9.963 2.372 ( 1.467 9.021 -1.404) 9.247 2.445 ( 0.158 7.160 -0.597) 7.186 2.481 ( 1.454 4.786 3.710) 6.228 2.537 ( 0.155 -0.724 1.894) 2.034 2.608 ( 1.658 0.717 1.277) 2.212 2.699 ( -1.098 0.433 0.174) 1.193 2.835 ( -1.517 -1.015 -0.475) 1.886 2.936 ( -1.516 -7.812 -2.052) 8.218 3.204 ( 0.900 20.157 0.531) 20.184 3.457 ( -3.125 15.161 -4.224) 16.046 3.485 ( -2.639 6.303 -2.549) 7.294 3.534 ( 0.808 3.805 -3.119) 4.986 3.718 ( -0.222 -5.765 0.654) 5.807 3.770 ( -2.681 -2.433 -0.891) 3.728 3.955 ( -1.618 -0.135 -2.015) 2.588 4.017 ( -3.399 -4.582 -2.290) 6.147 4.184 ( 2.529 -0.068 0.705) 2.626 4.258 ( 0.222 1.653 -0.561) 1.759 4.352 ( 2.170 -6.929 -1.055) 7.337 4.457 ( -0.429 -6.937 -3.736) 7.891 5.327 ( 2.038 12.812 -2.992) 13.314 5.416 ( 0.297 9.027 -3.900) 9.838 5.783 ( 0.994 -9.261 0.445) 9.325 5.824 ( 0.359 -9.022 0.612) 9.049 6.219 ( 2.394 11.984 0.706) 12.242 6.388 ( -0.401 12.082 -4.856) 13.028 6.618 ( 0.846 2.519 0.220) 2.666 6.738 ( -3.925 6.104 0.271) 7.262 6.905 ( 1.830 -4.487 0.932) 4.934 7.042 ( -4.969 -6.816 -0.847) 8.477 7.084 ( -8.559 -1.061 -3.049) 9.148 7.202 ( -8.686 -4.227 -3.984) 10.449 8.089 ( 10.813 2.281 1.651) 11.174 8.208 ( 11.754 -2.307 -2.169) 12.173 8.589 ( -3.374 1.612 4.970) 6.220 8.789 ( -6.118 -6.599 1.542) 9.130 ======================= Grid point 115 (44/80) ======================= q-point: ( 0.43 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 5.456 8.842 7.738) 12.955 0.781 ( 1.086 9.395 5.554) 10.968 0.928 ( 3.302 2.150 0.736) 4.009 1.018 ( -0.508 1.641 0.370) 1.757 1.169 ( -0.840 7.686 0.781) 7.771 1.245 ( -6.034 3.336 -2.907) 7.482 1.554 ( 1.973 -3.761 2.958) 5.176 1.585 ( -0.828 -6.623 2.856) 7.260 1.774 ( 3.475 -0.014 0.721) 3.549 1.817 ( -1.564 0.889 2.066) 2.740 1.944 ( 3.666 -8.151 -0.242) 8.941 2.013 ( -3.923 -8.675 -0.217) 9.523 2.400 ( 1.492 9.034 -1.952) 9.362 2.429 ( -1.471 8.463 -1.665) 8.750 2.511 ( 1.576 2.284 4.185) 5.021 2.536 ( -0.830 0.151 3.204) 3.313 2.627 ( 1.191 2.059 2.075) 3.157 2.662 ( -2.319 1.346 1.411) 3.030 2.846 ( 2.089 -2.739 -0.316) 3.460 2.894 ( -2.631 -6.435 -1.016) 7.026 3.256 ( 4.309 19.926 -1.157) 20.420 3.354 ( -5.652 19.043 -3.808) 20.226 3.498 ( 1.759 5.233 -2.030) 5.882 3.531 ( -1.316 5.852 -3.406) 6.898 3.723 ( 0.650 -5.790 -0.453) 5.844 3.738 ( -0.968 -4.464 -0.378) 4.583 3.937 ( -0.035 -2.565 -1.950) 3.222 3.959 ( -2.330 -4.482 -2.008) 5.436 4.224 ( 1.688 0.982 1.228) 2.307 4.249 ( -0.936 1.359 0.880) 1.870 4.397 ( 2.313 -6.815 -1.057) 7.274 4.436 ( -1.717 -6.942 -1.878) 7.394 5.370 ( 2.256 11.564 -3.692) 12.347 5.406 ( -1.345 10.053 -3.956) 10.887 5.806 ( 1.228 -9.083 0.503) 9.179 5.824 ( -0.510 -8.979 0.793) 9.028 6.275 ( 3.549 13.091 0.289) 13.566 6.347 ( -3.540 14.160 -1.564) 14.680 6.653 ( 2.330 1.986 -1.063) 3.241 6.688 ( -1.593 5.251 -0.971) 5.572 6.915 ( -0.756 -4.542 -1.457) 4.830 6.953 ( -4.930 -6.096 -4.060) 8.829 7.002 ( 1.945 -4.273 -2.728) 5.430 7.075 ( -5.106 -4.205 -4.067) 7.765 8.274 ( 8.292 4.147 1.580) 9.405 8.361 ( 1.840 3.797 -0.659) 4.270 8.546 ( 1.504 -4.836 2.242) 5.538 8.657 ( -7.476 -6.253 0.339) 9.753 ======================= Grid point 119 (45/80) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 -2.686 -1.205) 2.944 0.752 ( 0.000 2.686 -1.205) 2.944 1.016 ( 0.000 -6.025 -1.838) 6.299 1.016 ( 0.000 6.025 -1.838) 6.299 1.205 ( 0.000 -3.854 11.282) 11.922 1.205 ( 0.000 3.854 11.282) 11.922 1.580 ( 0.000 -3.245 -1.114) 3.431 1.580 ( 0.000 3.245 -1.114) 3.431 1.797 ( 0.000 -0.403 1.160) 1.228 1.797 ( 0.000 0.403 1.160) 1.228 1.906 ( 0.000 -18.485 0.254) 18.487 1.906 ( 0.000 18.485 0.254) 18.487 2.449 ( 0.000 -1.996 2.567) 3.252 2.449 ( 0.000 1.996 2.567) 3.252 2.497 ( 0.000 -0.443 1.751) 1.807 2.497 ( 0.000 0.443 1.751) 1.807 2.638 ( 0.000 -2.939 -3.168) 4.322 2.638 ( 0.000 2.939 -3.168) 4.322 2.893 ( 0.000 -1.441 -2.555) 2.933 2.893 ( 0.000 1.441 -2.555) 2.933 3.422 ( 0.000 -2.119 1.687) 2.709 3.422 ( 0.000 2.119 1.687) 2.709 3.612 ( 0.000 -8.446 3.564) 9.167 3.612 ( 0.000 8.446 3.564) 9.167 3.944 ( 0.000 -5.575 -4.426) 7.119 3.944 ( 0.000 5.575 -4.426) 7.119 4.033 ( 0.000 -1.330 -0.444) 1.402 4.033 ( 0.000 1.330 -0.444) 1.402 4.048 ( 0.000 -8.199 -5.120) 9.666 4.048 ( 0.000 8.199 -5.120) 9.666 4.348 ( 0.000 -2.100 -8.876) 9.121 4.348 ( 0.000 2.100 -8.876) 9.121 5.516 ( 0.000 -5.882 -1.526) 6.076 5.516 ( 0.000 5.882 -1.526) 6.076 5.629 ( 0.000 -4.978 0.425) 4.996 5.629 ( 0.000 4.978 0.425) 4.996 6.359 ( 0.000 -6.650 -1.284) 6.773 6.359 ( 0.000 6.650 -1.284) 6.773 6.752 ( 0.000 -5.417 2.200) 5.847 6.752 ( 0.000 5.417 2.200) 5.847 7.007 ( 0.000 -7.042 -3.261) 7.760 7.007 ( 0.000 7.042 -3.261) 7.760 7.563 ( 0.000 -1.531 1.719) 2.302 7.563 ( 0.000 1.531 1.719) 2.302 7.640 ( 0.000 -1.301 0.177) 1.313 7.640 ( 0.000 1.301 0.177) 1.313 8.770 ( 0.000 -6.888 5.196) 8.628 8.770 ( 0.000 6.888 5.196) 8.628 ======================= Grid point 121 (46/80) ======================= q-point: ( 0.14 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -0.001 -5.880 1.596) 6.093 0.745 ( -0.001 5.880 1.596) 6.093 1.055 ( 2.928 -4.968 -1.440) 5.943 1.055 ( 2.928 4.968 -1.440) 5.943 1.211 ( 0.699 -3.797 9.078) 9.864 1.211 ( 0.699 3.797 9.078) 9.864 1.563 ( -1.829 -2.744 -1.119) 3.482 1.563 ( -1.829 2.744 -1.119) 3.482 1.758 ( -2.123 -4.683 0.975) 5.234 1.758 ( -2.123 4.683 0.975) 5.234 1.925 ( 0.696 -12.343 0.012) 12.362 1.925 ( 0.696 12.343 0.012) 12.362 2.465 ( 1.418 -2.376 2.705) 3.870 2.465 ( 1.418 2.376 2.705) 3.870 2.522 ( 2.147 -3.091 1.809) 4.176 2.522 ( 2.147 3.091 1.809) 4.176 2.637 ( 0.040 -5.747 -2.694) 6.347 2.637 ( 0.040 5.747 -2.694) 6.347 2.870 ( -2.339 -2.545 -2.144) 4.067 2.870 ( -2.339 2.545 -2.144) 4.067 3.432 ( 1.127 -4.293 1.242) 4.609 3.432 ( 1.127 4.293 1.242) 4.609 3.612 ( 0.090 -6.997 3.039) 7.629 3.612 ( 0.090 6.997 3.039) 7.629 3.851 ( -6.260 -4.998 -4.796) 9.336 3.851 ( -6.260 4.998 -4.796) 9.336 3.994 ( -2.800 -0.813 -3.290) 4.396 3.994 ( -2.800 0.813 -3.290) 4.396 4.141 ( 5.342 -4.870 -1.606) 7.405 4.141 ( 5.342 4.870 -1.606) 7.405 4.342 ( -0.580 -4.035 -6.631) 7.784 4.342 ( -0.580 4.035 -6.631) 7.784 5.533 ( 1.656 -7.344 -2.035) 7.799 5.533 ( 1.656 7.344 -2.035) 7.799 5.627 ( -0.159 -6.359 0.562) 6.386 5.627 ( -0.159 6.359 0.562) 6.386 6.379 ( 2.036 -7.057 -1.162) 7.437 6.379 ( 2.036 7.057 -1.162) 7.437 6.750 ( -0.274 -6.774 1.316) 6.906 6.750 ( -0.274 6.774 1.316) 6.906 6.974 ( -3.344 -7.590 -2.363) 8.624 6.974 ( -3.344 7.590 -2.363) 8.624 7.328 ( -12.886 -3.158 -0.497) 13.276 7.328 ( -12.886 3.158 -0.497) 13.276 7.889 ( 14.420 -1.852 0.797) 14.560 7.889 ( 14.420 1.852 0.797) 14.560 8.743 ( -2.779 -6.557 4.597) 8.476 8.743 ( -2.779 6.557 4.597) 8.476 ======================= Grid point 123 (47/80) ======================= q-point: ( 0.29 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 3.431 -5.987 4.126) 8.040 0.775 ( 3.431 5.987 4.126) 8.040 1.074 ( -1.769 -2.974 1.383) 3.726 1.074 ( -1.769 2.974 1.383) 3.726 1.250 ( 3.887 -7.523 4.193) 9.449 1.250 ( 3.887 7.523 4.193) 9.449 1.513 ( -3.231 -2.696 -0.001) 4.208 1.513 ( -3.231 2.696 -0.001) 4.208 1.755 ( 1.754 -5.210 0.056) 5.498 1.755 ( 1.754 5.210 0.056) 5.498 1.916 ( -1.609 -7.028 -0.044) 7.210 1.916 ( -1.609 7.028 -0.044) 7.210 2.493 ( 1.375 -3.218 2.446) 4.270 2.493 ( 1.375 3.218 2.446) 4.270 2.547 ( -0.033 -3.208 2.271) 3.930 2.547 ( -0.033 3.208 2.271) 3.930 2.655 ( 2.113 -6.341 -1.709) 6.899 2.655 ( 2.113 6.341 -1.709) 6.899 2.812 ( -3.402 -3.829 -1.493) 5.335 2.812 ( -3.402 3.829 -1.493) 5.335 3.466 ( 2.476 -6.009 0.096) 6.499 3.466 ( 2.476 6.009 0.096) 6.499 3.617 ( 0.038 -4.120 1.051) 4.253 3.617 ( 0.038 4.120 1.051) 4.253 3.755 ( -3.165 -7.986 -3.900) 9.434 3.755 ( -3.165 7.986 -3.900) 9.434 3.924 ( -4.434 -1.510 -3.055) 5.592 3.924 ( -4.434 1.510 -3.055) 5.592 4.225 ( 3.431 -4.529 -0.418) 5.697 4.225 ( 3.431 4.529 -0.418) 5.697 4.328 ( -0.879 -5.206 -2.995) 6.070 4.328 ( -0.879 5.206 -2.995) 6.070 5.569 ( 1.856 -10.093 -2.180) 10.491 5.569 ( 1.856 10.093 -2.180) 10.491 5.625 ( -0.017 -9.348 0.329) 9.353 5.625 ( -0.017 9.348 0.329) 9.353 6.434 ( 3.712 -8.162 -0.804) 9.002 6.434 ( 3.712 8.162 -0.804) 9.002 6.732 ( -2.407 -9.220 -0.208) 9.531 6.732 ( -2.407 9.220 -0.208) 9.531 6.899 ( -3.238 -6.605 -0.603) 7.381 6.899 ( -3.238 6.605 -0.603) 7.381 7.118 ( -9.005 -3.923 -3.870) 10.557 7.118 ( -9.005 3.923 -3.870) 10.557 8.147 ( 12.574 -3.540 0.452) 13.071 8.147 ( 12.574 3.540 0.452) 13.071 8.665 ( -5.431 -5.768 3.095) 8.505 8.665 ( -5.431 5.768 3.095) 8.505 ======================= Grid point 125 (48/80) ======================= q-point: ( 0.43 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 6.291 -1.840 3.514) 7.437 0.871 ( 6.291 1.840 3.514) 7.437 0.994 ( -6.021 -4.349 2.514) 7.841 0.994 ( -6.021 4.349 2.514) 7.841 1.345 ( 5.510 -7.177 2.273) 9.329 1.345 ( 5.510 7.177 2.273) 9.329 1.442 ( -4.384 -4.851 1.293) 6.665 1.442 ( -4.384 4.851 1.293) 6.665 1.807 ( 3.362 -3.696 -0.035) 4.997 1.807 ( 3.362 3.696 -0.035) 4.997 1.870 ( -3.022 -3.896 0.160) 4.934 1.870 ( -3.022 3.896 0.160) 4.934 2.515 ( 0.984 -2.595 2.366) 3.647 2.515 ( 0.984 2.595 2.366) 3.647 2.533 ( -0.964 -1.537 2.364) 2.980 2.533 ( -0.964 1.537 2.364) 2.980 2.702 ( 2.480 -4.622 -1.087) 5.356 2.702 ( 2.480 4.622 -1.087) 5.356 2.751 ( -2.875 -4.250 -1.167) 5.262 2.751 ( -2.875 4.250 -1.167) 5.262 3.523 ( 3.412 -5.593 -1.379) 6.695 3.523 ( 3.412 5.593 -1.379) 6.695 3.588 ( -3.015 -4.755 -1.932) 5.952 3.588 ( -3.015 4.755 -1.932) 5.952 3.755 ( 2.878 -7.753 -1.295) 8.371 3.755 ( 2.878 7.753 -1.295) 8.371 3.834 ( -4.792 -4.427 -1.797) 6.767 3.834 ( -4.792 4.427 -1.797) 6.767 4.276 ( 2.080 -4.717 -0.202) 5.159 4.276 ( 2.080 4.717 -0.202) 5.159 4.308 ( -1.318 -5.120 -0.910) 5.364 4.308 ( -1.318 5.120 -0.910) 5.364 5.600 ( 1.443 -11.323 -1.282) 11.486 5.600 ( 1.443 11.323 -1.282) 11.486 5.621 ( -0.623 -11.060 -0.469) 11.088 5.621 ( -0.623 11.060 -0.469) 11.088 6.521 ( 5.495 -9.426 -0.246) 10.914 6.521 ( 5.495 9.426 -0.246) 10.914 6.639 ( -6.475 -10.060 0.190) 11.965 6.639 ( -6.475 10.060 0.190) 11.965 6.896 ( 2.655 -4.684 -2.797) 6.067 6.896 ( 2.655 4.684 -2.797) 6.067 6.979 ( -5.829 -4.881 -4.856) 9.020 6.979 ( -5.829 4.881 -4.856) 9.020 8.364 ( 10.306 -4.299 0.522) 11.178 8.364 ( 10.306 4.299 0.522) 11.178 8.538 ( -7.934 -4.941 1.472) 9.462 8.538 ( -7.934 4.941 1.472) 9.462 ======================= Grid point 147 (49/80) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 0.000 0.000 7.986) 7.986 0.674 ( 0.000 0.000 -5.647) 5.647 0.864 ( 0.000 0.000 13.979) 13.979 1.099 ( 0.000 0.000 6.461) 6.461 1.285 ( 0.000 0.000 15.771) 15.771 1.308 ( 0.000 0.000 2.326) 2.326 1.353 ( 0.000 0.000 -2.366) 2.366 1.498 ( 0.000 0.000 0.838) 0.838 1.652 ( 0.000 0.000 -6.454) 6.454 1.797 ( 0.000 0.000 -8.277) 8.277 1.867 ( 0.000 0.000 7.757) 7.757 2.065 ( 0.000 0.000 -0.516) 0.516 2.082 ( 0.000 0.000 3.007) 3.007 2.161 ( 0.000 0.000 -5.866) 5.866 2.300 ( 0.000 0.000 1.280) 1.280 2.451 ( 0.000 0.000 -0.961) 0.961 2.596 ( 0.000 0.000 4.396) 4.396 2.666 ( 0.000 0.000 0.712) 0.712 2.795 ( 0.000 0.000 -3.124) 3.124 2.809 ( 0.000 0.000 -5.699) 5.699 3.159 ( 0.000 0.000 4.379) 4.379 3.304 ( 0.000 0.000 1.666) 1.666 3.410 ( 0.000 0.000 -7.701) 7.701 3.420 ( 0.000 0.000 -3.552) 3.552 3.923 ( 0.000 0.000 2.188) 2.188 3.974 ( 0.000 0.000 -0.095) 0.095 3.990 ( 0.000 0.000 1.770) 1.770 4.045 ( 0.000 0.000 -0.329) 0.329 4.073 ( 0.000 0.000 0.382) 0.382 4.162 ( 0.000 0.000 -4.272) 4.272 4.564 ( 0.000 0.000 1.353) 1.353 4.613 ( 0.000 0.000 -1.069) 1.069 4.881 ( 0.000 0.000 -0.431) 0.431 5.024 ( 0.000 0.000 -7.522) 7.522 5.932 ( 0.000 0.000 1.015) 1.015 5.988 ( 0.000 0.000 -1.849) 1.849 6.002 ( 0.000 0.000 0.849) 0.849 6.023 ( 0.000 0.000 0.420) 0.420 6.528 ( 0.000 0.000 3.867) 3.867 6.656 ( 0.000 0.000 -1.680) 1.680 7.018 ( 0.000 0.000 3.817) 3.817 7.173 ( 0.000 0.000 -3.759) 3.759 7.636 ( 0.000 0.000 1.331) 1.331 7.681 ( 0.000 0.000 0.131) 0.131 7.742 ( 0.000 0.000 0.367) 0.367 7.774 ( 0.000 0.000 -0.871) 0.871 8.735 ( 0.000 0.000 8.695) 8.695 9.043 ( 0.000 0.000 -6.091) 6.091 ======================= Grid point 148 (50/80) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 2.393 0.000 6.952) 7.353 0.662 ( -1.231 0.000 -4.804) 4.960 0.804 ( -4.806 0.000 12.920) 13.785 1.054 ( -4.288 0.000 4.589) 6.280 1.272 ( -2.532 0.000 1.485) 2.935 1.343 ( 5.721 0.000 13.601) 14.756 1.378 ( -0.127 0.000 -4.988) 4.989 1.508 ( 1.084 0.000 2.378) 2.614 1.671 ( 2.232 0.000 -3.822) 4.426 1.788 ( -1.001 0.000 -7.353) 7.421 1.896 ( 3.592 0.000 7.477) 8.295 2.067 ( 0.695 0.000 1.581) 1.727 2.106 ( 2.133 0.000 0.727) 2.253 2.164 ( 0.241 0.000 -5.203) 5.208 2.324 ( 2.291 0.000 1.155) 2.565 2.433 ( -1.906 0.000 -0.678) 2.023 2.608 ( 1.200 0.000 4.027) 4.202 2.661 ( -0.513 0.000 1.120) 1.232 2.782 ( -1.403 0.000 -2.671) 3.017 2.794 ( -1.584 0.000 -4.090) 4.386 3.165 ( 0.632 0.000 3.417) 3.475 3.274 ( -2.407 0.000 1.732) 2.966 3.387 ( -3.139 0.000 -3.527) 4.721 3.395 ( -1.517 0.000 -7.325) 7.480 3.917 ( -0.651 0.000 1.666) 1.789 3.961 ( -1.263 0.000 -0.226) 1.284 3.966 ( -1.807 0.000 1.825) 2.568 4.042 ( -0.012 0.000 -0.505) 0.505 4.143 ( 4.820 0.000 -0.831) 4.891 4.160 ( 0.312 0.000 -2.640) 2.658 4.562 ( -0.123 0.000 1.358) 1.363 4.609 ( -0.421 0.000 -0.911) 1.004 4.882 ( 0.137 0.000 -0.765) 0.777 5.034 ( 0.625 0.000 -8.145) 8.169 5.942 ( 0.966 0.000 1.022) 1.406 5.994 ( 0.589 0.000 -1.643) 1.745 6.003 ( -0.095 0.000 1.235) 1.238 6.024 ( 0.392 0.000 0.248) 0.464 6.517 ( -0.855 0.000 2.534) 2.675 6.619 ( -3.630 0.000 -1.713) 4.013 7.022 ( 0.426 0.000 3.387) 3.414 7.162 ( -1.170 0.000 -3.422) 3.616 7.396 ( -15.852 0.000 1.261) 15.902 7.458 ( -12.951 0.000 -1.282) 13.014 7.911 ( 9.900 0.000 1.511) 10.015 7.985 ( 11.186 0.000 -2.474) 11.456 8.735 ( -0.237 0.000 7.742) 7.746 9.008 ( -3.663 0.000 -5.340) 6.476 ======================= Grid point 149 (51/80) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 3.351 0.000 4.818) 5.868 0.630 ( -2.075 0.000 -2.664) 3.376 0.759 ( 1.676 0.000 8.211) 8.380 0.973 ( -2.846 0.000 1.372) 3.160 1.208 ( -4.772 0.000 1.618) 5.038 1.304 ( -6.964 0.000 -5.543) 8.901 1.476 ( 7.566 0.000 8.448) 11.341 1.560 ( 4.779 0.000 4.479) 6.550 1.734 ( 3.327 0.000 -1.083) 3.498 1.758 ( -2.238 0.000 -4.972) 5.453 1.997 ( 6.315 0.000 4.896) 7.991 2.098 ( 2.509 0.000 1.561) 2.956 2.159 ( 3.288 0.000 -0.233) 3.296 2.169 ( 0.205 0.000 -3.625) 3.631 2.373 ( 2.162 0.000 0.716) 2.278 2.385 ( -2.505 0.000 1.019) 2.704 2.635 ( 1.464 0.000 3.235) 3.551 2.646 ( -0.997 0.000 1.994) 2.229 2.740 ( -2.971 0.000 -1.226) 3.214 2.755 ( -2.370 0.000 -1.213) 2.662 3.188 ( 1.906 0.000 0.699) 2.030 3.236 ( -1.388 0.000 0.548) 1.492 3.316 ( -3.912 0.000 -3.157) 5.027 3.355 ( -2.684 0.000 -6.337) 6.882 3.902 ( -0.736 0.000 0.538) 0.911 3.931 ( -1.698 0.000 -0.520) 1.776 3.937 ( -1.056 0.000 1.334) 1.701 4.020 ( -2.280 0.000 -2.177) 3.153 4.186 ( 2.325 0.000 0.865) 2.481 4.222 ( 2.883 0.000 -0.357) 2.905 4.561 ( 0.126 0.000 1.251) 1.257 4.597 ( -0.755 0.000 -0.453) 0.881 4.889 ( 0.785 0.000 -3.150) 3.246 5.028 ( -1.568 0.000 -9.264) 9.396 5.966 ( 1.463 0.000 0.920) 1.728 6.002 ( 0.269 0.000 1.642) 1.664 6.006 ( 0.469 0.000 -1.052) 1.152 6.035 ( 0.539 0.000 0.076) 0.545 6.505 ( -0.450 0.000 0.380) 0.589 6.541 ( -3.877 0.000 -1.201) 4.059 7.035 ( 0.963 0.000 2.214) 2.414 7.123 ( -11.718 0.000 0.072) 11.719 7.132 ( -1.902 0.000 -2.473) 3.120 7.225 ( -11.303 0.000 -3.855) 11.942 8.085 ( 8.365 0.000 1.413) 8.483 8.161 ( 7.446 0.000 -2.885) 7.985 8.717 ( -1.569 0.000 5.343) 5.568 8.906 ( -6.740 0.000 -3.697) 7.688 ======================= Grid point 150 (52/80) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 3.231 0.000 2.494) 4.082 0.584 ( -2.703 0.000 -0.029) 2.703 0.868 ( 8.502 0.000 -1.695) 8.669 0.977 ( 1.485 0.000 -3.739) 4.023 1.089 ( -5.494 0.000 4.669) 7.210 1.156 ( -7.846 0.000 0.313) 7.853 1.608 ( 5.982 0.000 2.805) 6.607 1.673 ( 6.152 0.000 4.629) 7.700 1.701 ( -3.829 0.000 -1.658) 4.172 1.755 ( -1.706 0.000 2.187) 2.773 2.107 ( 4.590 0.000 1.158) 4.733 2.157 ( 3.428 0.000 -0.065) 3.429 2.162 ( -1.324 0.000 -1.681) 2.140 2.202 ( -0.123 0.000 -1.676) 1.680 2.355 ( 0.836 0.000 3.541) 3.638 2.392 ( -1.186 0.000 2.239) 2.534 2.638 ( 0.781 0.000 1.988) 2.136 2.666 ( 1.930 0.000 2.056) 2.820 2.679 ( -3.073 0.000 0.489) 3.111 2.708 ( -2.440 0.000 0.593) 2.511 3.224 ( 0.306 0.000 -1.033) 1.077 3.236 ( 3.029 0.000 -2.468) 3.907 3.252 ( -2.592 0.000 -2.370) 3.513 3.297 ( -3.264 0.000 -4.818) 5.819 3.894 ( -0.038 0.000 -0.383) 0.385 3.903 ( -1.060 0.000 -0.691) 1.266 3.935 ( 0.941 0.000 0.123) 0.949 3.970 ( -2.556 0.000 -1.472) 2.950 4.229 ( 1.898 0.000 1.747) 2.579 4.249 ( 0.049 0.000 1.070) 1.071 4.568 ( 0.561 0.000 0.856) 1.023 4.582 ( -0.825 0.000 0.210) 0.851 4.918 ( 2.397 0.000 -6.999) 7.398 4.977 ( -3.412 0.000 -9.372) 9.974 5.992 ( 1.196 0.000 0.504) 1.298 6.008 ( -0.339 0.000 -0.235) 0.413 6.017 ( 1.161 0.000 1.238) 1.697 6.036 ( -0.585 0.000 0.479) 0.757 6.492 ( -0.975 0.000 -0.326) 1.028 6.494 ( -0.810 0.000 0.491) 0.947 6.990 ( -1.791 0.000 -3.203) 3.670 7.046 ( -6.926 0.000 -5.081) 8.589 7.059 ( 1.574 0.000 0.604) 1.686 7.094 ( -1.996 0.000 -1.062) 2.261 8.221 ( 5.331 0.000 0.616) 5.366 8.257 ( 1.961 0.000 -1.370) 2.392 8.700 ( 0.851 0.000 1.812) 2.002 8.773 ( -6.409 0.000 -1.648) 6.618 ======================= Grid point 154 (53/80) ======================= q-point: ( 0.00 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 8.790 1.402) 8.901 0.663 ( 0.000 0.974 -4.151) 4.264 0.831 ( 0.000 -2.342 11.901) 12.130 1.067 ( 0.000 -1.859 1.407) 2.331 1.322 ( 0.000 5.387 6.741) 8.629 1.357 ( 0.000 3.316 2.932) 4.426 1.501 ( 0.000 0.411 1.458) 1.515 1.586 ( 0.000 6.597 0.020) 6.597 1.662 ( 0.000 1.492 -2.546) 2.951 1.803 ( 0.000 -0.004 -4.320) 4.320 1.926 ( 0.000 3.220 6.826) 7.547 2.172 ( 0.000 5.250 -1.948) 5.599 2.198 ( 0.000 13.783 4.841) 14.608 2.286 ( 0.000 12.907 -4.672) 13.726 2.334 ( 0.000 5.273 -1.364) 5.446 2.414 ( 0.000 -3.096 -0.419) 3.124 2.603 ( 0.000 0.577 4.214) 4.253 2.666 ( 0.000 0.004 0.556) 0.556 2.846 ( 0.000 5.443 -4.341) 6.962 2.849 ( 0.000 4.955 -5.447) 7.364 3.110 ( 0.000 -2.968 3.483) 4.576 3.258 ( 0.000 -0.957 -3.740) 3.861 3.446 ( 0.000 2.267 -1.936) 2.981 3.446 ( 0.000 2.058 -3.070) 3.696 3.890 ( 0.000 -2.907 0.929) 3.052 3.895 ( 0.000 -5.985 0.864) 6.047 4.000 ( 0.000 0.740 1.361) 1.550 4.049 ( 0.000 0.236 0.053) 0.241 4.102 ( 0.000 1.354 -0.605) 1.483 4.160 ( 0.000 -0.544 -4.058) 4.094 4.463 ( 0.000 -8.687 -0.376) 8.695 4.486 ( 0.000 -9.584 -2.216) 9.837 5.031 ( 0.000 11.885 -0.193) 11.887 5.125 ( 0.000 8.803 -5.162) 10.205 5.935 ( 0.000 -3.513 0.212) 3.519 5.942 ( 0.000 -5.166 0.372) 5.179 6.022 ( 0.000 5.591 1.548) 5.801 6.096 ( 0.000 7.569 -2.598) 8.002 6.578 ( 0.000 4.839 3.805) 6.156 6.708 ( 0.000 5.009 -1.849) 5.339 6.992 ( 0.000 -2.830 3.353) 4.388 7.141 ( 0.000 -3.358 -3.960) 5.192 7.638 ( 0.000 0.199 1.504) 1.517 7.680 ( 0.000 -0.116 0.513) 0.526 7.714 ( 0.000 -2.756 0.059) 2.757 7.724 ( 0.000 -4.699 0.067) 4.700 8.745 ( 0.000 1.155 7.957) 8.041 9.009 ( 0.000 -3.230 -4.450) 5.499 ======================= Grid point 155 (54/80) ======================= q-point: ( 0.14 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 2.538 8.321 2.041) 8.936 0.667 ( 0.267 2.215 -2.739) 3.533 0.786 ( -2.599 0.322 12.515) 12.786 1.039 ( -3.661 0.512 2.522) 4.475 1.304 ( -2.726 2.584 1.753) 4.145 1.364 ( 0.566 1.581 -0.721) 1.828 1.509 ( 0.394 0.361 2.005) 2.075 1.600 ( 2.864 5.306 1.573) 6.232 1.677 ( 1.405 2.028 -0.340) 2.491 1.817 ( 1.242 1.638 -3.133) 3.747 1.954 ( 2.721 2.734 6.215) 7.315 2.141 ( -2.459 9.931 3.228) 10.728 2.205 ( 0.539 2.928 -2.884) 4.145 2.290 ( -0.501 13.542 -3.436) 13.980 2.369 ( 3.674 5.548 0.005) 6.654 2.424 ( 1.328 2.207 0.503) 2.624 2.614 ( 0.997 0.093 3.639) 3.774 2.673 ( 0.655 1.522 1.358) 2.142 2.796 ( -3.430 3.222 -3.539) 5.888 2.866 ( 0.010 7.507 -4.480) 8.742 3.099 ( -1.079 -4.805 2.598) 5.568 3.226 ( -2.794 -1.648 -3.305) 4.631 3.423 ( -2.019 3.050 -1.838) 4.094 3.435 ( -1.140 2.648 -3.169) 4.284 3.866 ( -1.587 -4.735 0.941) 5.081 3.888 ( -1.167 -5.482 0.182) 5.607 3.974 ( -2.031 0.489 1.363) 2.494 4.050 ( -0.500 0.293 -0.975) 1.134 4.156 ( 2.779 -0.313 -1.431) 3.141 4.170 ( 2.726 1.299 -1.581) 3.409 4.462 ( 0.238 -8.570 -0.120) 8.574 4.503 ( 1.116 -8.192 -2.509) 8.640 5.029 ( -0.169 11.874 -0.258) 11.878 5.133 ( 0.570 8.798 -5.640) 10.466 5.944 ( 0.242 -5.116 0.889) 5.199 5.948 ( 1.103 -3.765 0.328) 3.937 6.026 ( 0.521 6.088 1.391) 6.266 6.100 ( 0.367 7.774 -2.548) 8.189 6.563 ( -1.164 4.505 2.735) 5.397 6.673 ( -3.395 5.246 -1.826) 6.510 6.997 ( 0.452 -2.770 2.970) 4.087 7.129 ( -1.158 -3.378 -3.625) 5.088 7.378 ( -16.072 -1.800 1.318) 16.226 7.435 ( -13.274 -2.379 -1.172) 13.536 7.906 ( 10.664 -0.481 1.520) 10.783 7.969 ( 12.266 -1.467 -1.778) 12.481 8.737 ( -1.055 0.330 7.234) 7.318 8.974 ( -3.671 -3.271 -3.956) 6.311 ======================= Grid point 156 (55/80) ======================= q-point: ( 0.29 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 7.500 9.187 0.349) 11.865 0.676 ( 0.899 6.229 0.574) 6.320 0.771 ( 1.277 2.848 9.370) 9.876 0.959 ( -3.099 1.063 2.222) 3.959 1.232 ( -5.054 1.968 1.339) 5.586 1.309 ( -5.932 0.362 -3.929) 7.125 1.544 ( 3.749 0.553 2.314) 4.440 1.695 ( 4.751 -2.200 -1.279) 5.390 1.712 ( 2.898 7.309 4.721) 9.171 1.833 ( -0.013 4.077 -1.297) 4.278 2.020 ( 3.987 -0.373 4.517) 6.037 2.106 ( -0.671 6.009 3.036) 6.766 2.210 ( -0.270 0.597 -4.074) 4.127 2.258 ( -2.641 6.389 -3.659) 7.822 2.457 ( 4.916 8.902 2.324) 10.431 2.469 ( 3.247 10.740 2.202) 11.435 2.632 ( 0.682 -0.382 2.154) 2.292 2.687 ( 0.720 5.221 3.038) 6.083 2.729 ( -3.200 0.714 -0.922) 3.406 2.847 ( -2.037 10.708 -2.899) 11.279 3.079 ( -0.635 -8.438 -0.026) 8.461 3.173 ( -2.654 -3.574 -4.009) 5.990 3.382 ( -1.907 4.799 -1.273) 5.318 3.408 ( -1.614 3.688 -3.231) 5.162 3.840 ( -1.103 -5.475 0.254) 5.590 3.860 ( -1.595 -5.940 -0.446) 6.167 3.939 ( -1.336 0.054 0.894) 1.608 4.016 ( -2.735 -0.737 -2.350) 3.681 4.200 ( 2.631 0.731 1.022) 2.916 4.237 ( 2.702 0.982 -0.094) 2.877 4.474 ( 0.938 -7.234 -0.313) 7.301 4.516 ( 0.216 -6.625 -2.588) 7.116 5.030 ( 0.501 11.929 -1.647) 12.052 5.131 ( -0.998 9.313 -6.353) 11.317 5.951 ( 0.528 -5.005 1.481) 5.246 5.969 ( 0.819 -4.197 0.487) 4.304 6.044 ( 1.366 7.159 1.117) 7.373 6.108 ( 0.252 7.878 -2.057) 8.146 6.547 ( -0.400 4.134 0.668) 4.206 6.600 ( -3.697 5.724 -1.250) 6.928 7.009 ( 0.708 -2.823 1.925) 3.489 7.095 ( -5.018 -3.556 -1.838) 6.419 7.106 ( -8.952 -2.117 -0.738) 9.228 7.198 ( -11.158 -2.719 -3.698) 12.065 8.093 ( 8.987 0.808 1.443) 9.138 8.166 ( 8.476 0.444 -2.646) 8.891 8.702 ( -2.470 -1.364 5.249) 5.960 8.873 ( -6.679 -3.263 -2.881) 7.973 ======================= Grid point 157 (56/80) ======================= q-point: ( 0.43 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.809 9.273 2.897) 9.749 0.702 ( 0.418 12.222 2.917) 12.572 0.882 ( 9.061 1.544 -2.397) 9.499 0.961 ( 2.136 -0.444 -1.562) 2.683 1.120 ( -4.922 2.795 3.744) 6.786 1.174 ( -7.664 1.303 0.501) 7.790 1.636 ( 5.316 -0.446 3.485) 6.372 1.713 ( -1.806 -1.360 3.031) 3.781 1.789 ( 2.747 5.403 1.237) 6.187 1.818 ( -1.035 5.802 0.219) 5.898 2.093 ( 3.277 -4.851 1.003) 5.939 2.120 ( 1.298 1.362 1.422) 2.358 2.187 ( -1.557 0.193 -3.450) 3.790 2.206 ( -2.464 6.318 -2.501) 7.228 2.524 ( 2.308 9.075 3.913) 10.148 2.534 ( 1.896 12.521 3.811) 13.225 2.641 ( 0.872 0.297 1.626) 1.869 2.674 ( -2.134 1.306 1.091) 2.730 2.721 ( 2.740 7.930 1.893) 8.601 2.789 ( -3.775 11.584 -0.546) 12.196 3.085 ( 1.278 -8.832 -3.094) 9.446 3.123 ( -2.528 -6.285 -4.522) 8.145 3.363 ( -0.019 5.603 -1.542) 5.812 3.378 ( -1.406 4.887 -2.606) 5.714 3.827 ( -0.182 -5.738 -0.475) 5.760 3.834 ( -0.949 -5.895 -0.768) 6.020 3.932 ( 0.677 -0.428 -0.228) 0.833 3.963 ( -2.472 -0.887 -1.620) 3.086 4.245 ( 1.836 0.888 1.816) 2.731 4.263 ( 0.066 0.813 1.316) 1.548 4.494 ( 1.037 -6.113 -1.137) 6.303 4.511 ( -0.706 -5.891 -2.064) 6.282 5.052 ( 1.843 11.713 -4.283) 12.607 5.096 ( -2.453 10.658 -6.167) 12.555 5.964 ( 0.749 -4.659 1.144) 4.856 5.974 ( -0.231 -4.427 0.703) 4.489 6.076 ( 1.788 7.564 0.550) 7.792 6.103 ( -0.881 7.722 -0.771) 7.810 6.543 ( -0.163 4.896 -0.088) 4.900 6.551 ( -1.293 5.702 0.090) 5.848 6.957 ( -2.150 -3.423 -2.616) 4.815 7.006 ( -6.357 -3.991 -4.032) 8.520 7.037 ( 1.374 -2.624 -0.035) 2.962 7.072 ( -2.406 -2.372 -1.944) 3.899 8.239 ( 5.826 1.939 0.699) 6.179 8.278 ( 2.411 2.168 -1.388) 3.527 8.669 ( 0.302 -3.080 1.961) 3.663 8.740 ( -6.463 -3.355 -1.368) 7.409 ======================= Grid point 161 (57/80) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.000 7.661 -0.625) 7.686 0.763 ( 0.000 7.600 -3.155) 8.229 0.806 ( 0.000 1.070 8.124) 8.194 1.035 ( 0.000 -1.617 -2.613) 3.073 1.395 ( 0.000 0.680 5.703) 5.743 1.429 ( 0.000 3.366 6.177) 7.035 1.518 ( 0.000 1.463 1.266) 1.934 1.595 ( 0.000 -2.059 -3.469) 4.034 1.696 ( 0.000 3.147 2.872) 4.261 1.800 ( 0.000 -0.262 -2.103) 2.119 1.900 ( 0.000 -2.796 6.072) 6.685 2.144 ( 0.000 -8.994 -5.185) 10.382 2.396 ( 0.000 4.775 1.997) 5.176 2.400 ( 0.000 7.609 0.887) 7.660 2.504 ( 0.000 6.159 1.644) 6.374 2.514 ( 0.000 7.253 2.289) 7.606 2.609 ( 0.000 0.117 2.597) 2.600 2.643 ( 0.000 -2.769 -0.544) 2.822 2.866 ( 0.000 -4.722 -3.621) 5.950 2.885 ( 0.000 -3.616 -4.345) 5.653 3.268 ( 0.000 18.148 1.430) 18.204 3.450 ( 0.000 13.100 -7.579) 15.134 3.477 ( 0.000 7.824 -1.542) 7.975 3.498 ( 0.000 3.702 -0.127) 3.704 3.788 ( 0.000 -4.315 1.695) 4.636 3.837 ( 0.000 -1.845 -1.398) 2.315 4.015 ( 0.000 0.495 0.751) 0.899 4.050 ( 0.000 -0.206 0.585) 0.620 4.090 ( 0.000 -3.743 -1.211) 3.934 4.124 ( 0.000 -4.252 -3.492) 5.502 4.282 ( 0.000 -8.425 -2.900) 8.910 4.295 ( 0.000 -9.236 -4.751) 10.386 5.280 ( 0.000 13.314 -0.070) 13.315 5.324 ( 0.000 11.412 -2.453) 11.673 5.794 ( 0.000 -9.808 0.724) 9.834 5.804 ( 0.000 -9.283 -0.123) 9.284 6.190 ( 0.000 10.268 1.300) 10.350 6.270 ( 0.000 8.630 -3.282) 9.233 6.691 ( 0.000 6.066 3.252) 6.882 6.823 ( 0.000 6.137 -2.522) 6.635 6.906 ( 0.000 -5.821 2.565) 6.361 7.049 ( 0.000 -5.832 -4.327) 7.262 7.627 ( 0.000 -4.212 1.338) 4.419 7.645 ( 0.000 -3.766 0.378) 3.785 7.646 ( 0.000 0.658 1.760) 1.879 7.676 ( 0.000 -0.557 0.776) 0.955 8.782 ( 0.000 2.674 5.799) 6.386 8.932 ( 0.000 -4.434 -1.059) 4.558 ======================= Grid point 162 (58/80) ======================= q-point: ( 0.14 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 1.216 7.552 3.038) 8.231 0.794 ( 2.929 8.820 -2.517) 9.628 0.836 ( 3.008 4.291 6.557) 8.394 1.052 ( 0.381 0.018 -1.867) 1.905 1.351 ( -4.158 2.026 3.909) 6.056 1.387 ( -3.247 0.813 1.895) 3.846 1.521 ( 0.270 0.896 1.426) 1.706 1.583 ( -0.259 -3.389 -1.420) 3.683 1.715 ( 1.714 2.267 4.310) 5.163 1.825 ( 2.105 -0.584 -1.238) 2.511 1.909 ( 0.637 -3.666 5.343) 6.511 2.126 ( -2.000 -9.914 -4.459) 11.053 2.360 ( -1.220 9.671 1.447) 9.855 2.422 ( 0.413 7.216 -0.554) 7.249 2.525 ( 1.422 5.842 2.924) 6.686 2.558 ( 4.033 4.861 0.967) 6.389 2.597 ( -0.032 -1.764 3.434) 3.861 2.680 ( 2.538 -1.410 0.131) 2.906 2.843 ( -1.759 -2.905 -3.013) 4.540 2.893 ( 0.339 -5.919 -3.609) 6.940 3.240 ( -2.417 18.918 1.178) 19.108 3.408 ( -3.991 19.005 -8.160) 21.064 3.478 ( 0.250 2.807 -0.022) 2.818 3.494 ( -0.573 4.836 -0.483) 4.894 3.760 ( -2.041 -5.124 1.203) 5.645 3.799 ( -3.073 -3.277 -1.388) 4.702 3.977 ( -2.806 -0.811 0.045) 2.921 4.031 ( -2.710 -3.588 -1.822) 4.851 4.128 ( 3.930 -1.881 0.205) 4.362 4.182 ( 4.273 -0.594 -2.049) 4.776 4.286 ( 1.406 -8.423 -1.868) 8.741 4.335 ( 2.615 -8.312 -4.604) 9.855 5.281 ( 0.189 13.624 -0.029) 13.626 5.335 ( 0.870 11.585 -2.725) 11.933 5.796 ( 0.249 -9.813 1.115) 9.879 5.815 ( 1.015 -9.370 -0.001) 9.425 6.203 ( 1.274 10.670 1.233) 10.817 6.284 ( 1.319 9.432 -3.321) 10.086 6.669 ( -1.907 5.713 2.945) 6.704 6.795 ( -2.754 6.627 -2.133) 7.487 6.911 ( 0.440 -6.037 2.029) 6.384 7.035 ( -1.499 -6.131 -4.004) 7.475 7.336 ( -16.179 -2.030 1.203) 16.350 7.376 ( -14.218 -3.341 -0.828) 14.628 7.899 ( 12.376 0.014 1.503) 12.467 7.937 ( 13.781 -1.661 -0.234) 13.882 8.756 ( -2.685 1.905 5.375) 6.303 8.896 ( -3.762 -4.490 -1.030) 5.948 ======================= Grid point 163 (59/80) ======================= q-point: ( 0.29 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 6.421 6.772 5.093) 10.631 0.855 ( 2.966 7.272 1.506) 7.997 0.908 ( 4.310 10.137 2.293) 11.252 1.016 ( -3.503 4.085 0.809) 5.442 1.275 ( -3.796 3.167 0.642) 4.985 1.308 ( -4.990 0.038 -0.811) 5.056 1.547 ( 2.648 -0.568 1.515) 3.103 1.604 ( 2.101 -6.195 0.272) 6.547 1.754 ( 2.359 0.007 4.587) 5.158 1.866 ( 1.643 -0.196 -0.733) 1.810 1.914 ( 0.229 -6.368 4.301) 7.687 2.070 ( -3.662 -9.917 -2.549) 10.874 2.355 ( 0.348 11.805 -0.008) 11.810 2.416 ( -0.899 9.281 -2.037) 9.544 2.562 ( 2.288 3.136 3.855) 5.471 2.606 ( 1.031 -0.117 4.478) 4.597 2.629 ( 2.597 1.674 0.505) 3.131 2.713 ( 0.326 -1.044 0.803) 1.357 2.819 ( -0.135 -2.524 -0.814) 2.655 2.893 ( -0.441 -8.965 -2.425) 9.298 3.203 ( -0.864 22.020 -0.128) 22.037 3.327 ( -4.012 20.506 -6.592) 21.910 3.471 ( -0.805 3.536 -0.449) 3.654 3.486 ( -0.423 5.520 -1.597) 5.762 3.727 ( -1.332 -5.799 0.277) 5.956 3.750 ( -1.791 -4.167 -1.012) 4.648 3.928 ( -2.083 -1.947 -0.645) 2.923 3.969 ( -3.349 -5.116 -2.395) 6.567 4.202 ( 3.396 -0.135 1.274) 3.630 4.247 ( 2.269 0.207 -0.521) 2.337 4.327 ( 2.538 -7.290 -1.144) 7.803 4.376 ( 1.435 -7.307 -3.953) 8.431 5.290 ( 0.881 14.268 -0.548) 14.305 5.347 ( 0.205 12.429 -2.965) 12.780 5.805 ( 0.702 -9.850 1.431) 9.978 5.833 ( 0.685 -9.563 0.199) 9.589 6.237 ( 2.274 11.729 1.132) 12.001 6.312 ( 1.332 11.759 -2.926) 12.191 6.639 ( -0.739 4.433 1.907) 4.882 6.735 ( -3.118 7.478 -1.163) 8.185 6.921 ( 0.473 -6.649 0.807) 6.714 6.988 ( -4.210 -6.843 -2.826) 8.517 7.058 ( -11.866 -2.384 -0.301) 12.107 7.128 ( -10.986 -4.194 -3.407) 12.243 8.118 ( 10.605 1.783 1.310) 10.833 8.172 ( 10.950 -0.085 -1.571) 11.062 8.682 ( -5.003 -0.145 4.188) 6.526 8.793 ( -6.832 -4.647 -1.043) 8.328 ======================= Grid point 164 (60/80) ======================= q-point: ( 0.43 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 4.225 7.035 2.750) 8.655 0.910 ( 1.676 5.921 4.825) 7.819 0.949 ( 1.339 5.933 1.651) 6.303 0.992 ( 1.058 4.231 -1.903) 4.758 1.205 ( -2.996 6.888 1.840) 7.734 1.213 ( -4.044 5.292 0.078) 6.661 1.604 ( 2.791 -3.818 2.229) 5.228 1.633 ( 0.168 -6.931 1.683) 7.134 1.806 ( 3.010 -0.924 2.440) 3.983 1.857 ( -2.102 -0.160 1.454) 2.561 1.945 ( 2.612 -8.491 0.474) 8.896 2.001 ( -3.323 -9.413 -1.115) 10.044 2.367 ( 1.020 11.876 -1.071) 11.968 2.393 ( -1.478 10.703 -1.869) 10.965 2.600 ( 1.534 1.229 4.315) 4.741 2.616 ( -0.100 0.021 4.267) 4.268 2.666 ( 1.562 1.423 1.535) 2.611 2.695 ( -1.551 0.570 1.439) 2.191 2.840 ( 1.803 -6.219 -0.121) 6.476 2.873 ( -1.558 -9.424 -1.013) 9.606 3.214 ( 1.832 23.493 -2.570) 23.704 3.261 ( -2.975 22.060 -4.921) 22.797 3.462 ( 0.061 4.485 -1.355) 4.685 3.472 ( -0.843 5.269 -2.170) 5.761 3.715 ( 0.110 -5.196 -0.256) 5.203 3.726 ( -0.931 -3.964 -0.690) 4.129 3.904 ( -0.315 -3.250 -1.256) 3.498 3.918 ( -1.796 -4.706 -1.904) 5.385 4.252 ( 1.760 0.125 1.577) 2.367 4.268 ( 0.061 0.035 1.037) 1.040 4.368 ( 1.631 -6.330 -1.589) 6.727 4.387 ( -0.244 -6.442 -2.733) 7.002 5.313 ( 1.446 14.551 -1.672) 14.718 5.339 ( -1.034 13.801 -2.634) 14.088 5.822 ( 0.951 -9.896 0.929) 9.985 5.836 ( -0.390 -9.773 0.387) 9.788 6.285 ( 2.523 13.287 0.632) 13.539 6.320 ( -0.789 13.987 -1.165) 14.057 6.650 ( 1.761 4.290 0.796) 4.705 6.687 ( -1.952 7.464 0.269) 7.719 6.864 ( -4.268 -5.435 -2.991) 7.530 6.884 ( -5.001 -8.252 -2.475) 9.961 6.961 ( 0.674 -4.975 -1.171) 5.155 7.000 ( -3.250 -5.035 -3.174) 6.781 8.296 ( 7.632 3.949 0.835) 8.633 8.338 ( 5.013 3.703 -1.356) 6.377 8.591 ( -2.693 -4.381 2.107) 5.557 8.652 ( -7.259 -5.479 -0.793) 9.129 ======================= Grid point 168 (61/80) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 -2.601 2.088) 3.335 0.768 ( 0.000 2.601 2.088) 3.335 0.962 ( 0.000 -7.427 -2.749) 7.919 0.962 ( 0.000 7.427 -2.749) 7.919 1.415 ( 0.000 -2.208 8.401) 8.686 1.415 ( 0.000 2.208 8.401) 8.686 1.554 ( 0.000 -2.069 -1.329) 2.460 1.554 ( 0.000 2.069 -1.329) 2.460 1.784 ( 0.000 -2.475 -1.470) 2.879 1.784 ( 0.000 2.475 -1.470) 2.879 1.937 ( 0.000 -8.932 1.830) 9.117 1.937 ( 0.000 8.932 1.830) 9.117 2.505 ( 0.000 -4.378 2.166) 4.885 2.505 ( 0.000 4.378 2.166) 4.885 2.541 ( 0.000 -6.115 2.577) 6.636 2.541 ( 0.000 6.115 2.577) 6.636 2.605 ( 0.000 -1.259 0.391) 1.318 2.605 ( 0.000 1.259 0.391) 1.318 2.816 ( 0.000 -1.125 -4.853) 4.982 2.816 ( 0.000 1.125 -4.853) 4.982 3.456 ( 0.000 -1.754 1.434) 2.266 3.456 ( 0.000 1.754 1.434) 2.266 3.658 ( 0.000 -7.068 0.777) 7.110 3.658 ( 0.000 7.068 0.777) 7.110 3.846 ( 0.000 -3.106 -4.185) 5.212 3.846 ( 0.000 3.106 -4.185) 5.212 3.955 ( 0.000 -4.238 -3.270) 5.353 3.955 ( 0.000 4.238 -3.270) 5.353 4.042 ( 0.000 -0.535 0.811) 0.971 4.042 ( 0.000 0.535 0.811) 0.971 4.207 ( 0.000 -0.112 -5.237) 5.238 4.207 ( 0.000 0.112 -5.237) 5.238 5.493 ( 0.000 -2.397 -0.698) 2.497 5.493 ( 0.000 2.397 -0.698) 2.497 5.634 ( 0.000 -1.651 0.152) 1.658 5.634 ( 0.000 1.651 0.152) 1.658 6.342 ( 0.000 -2.945 -0.514) 2.989 6.342 ( 0.000 2.945 -0.514) 2.989 6.794 ( 0.000 -5.059 1.865) 5.392 6.794 ( 0.000 5.059 1.865) 5.392 6.935 ( 0.000 -5.603 -3.438) 6.574 6.935 ( 0.000 5.603 -3.438) 6.574 7.593 ( 0.000 -0.893 0.969) 1.318 7.593 ( 0.000 0.893 0.969) 1.318 7.661 ( 0.000 -0.877 1.574) 1.802 7.661 ( 0.000 0.877 1.574) 1.802 8.848 ( 0.000 -4.065 2.570) 4.810 8.848 ( 0.000 4.065 2.570) 4.810 ======================= Grid point 170 (62/80) ======================= q-point: ( 0.14 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 3.146 -4.800 3.231) 6.586 0.801 ( 3.146 4.800 3.231) 6.586 1.000 ( 3.458 -6.849 -2.967) 8.227 1.000 ( 3.459 6.849 -2.967) 8.227 1.379 ( -3.338 -1.725 6.550) 7.551 1.379 ( -3.338 1.725 6.550) 7.551 1.537 ( -1.188 -0.846 -1.281) 1.941 1.537 ( -1.188 0.846 -1.281) 1.941 1.784 ( 0.038 -3.733 1.494) 4.021 1.784 ( 0.038 3.733 1.494) 4.021 1.931 ( -0.688 -7.264 0.375) 7.306 1.931 ( -0.688 7.264 0.375) 7.306 2.516 ( 0.947 -6.056 1.436) 6.295 2.516 ( 0.947 6.056 1.436) 6.295 2.560 ( 1.734 -5.239 2.046) 5.886 2.560 ( 1.734 5.239 2.046) 5.886 2.617 ( 1.180 -4.224 1.327) 4.582 2.617 ( 1.180 4.224 1.327) 4.582 2.805 ( -1.162 -1.521 -4.177) 4.595 2.805 ( -1.162 1.521 -4.177) 4.595 3.460 ( 0.409 -3.224 1.319) 3.507 3.460 ( 0.409 3.224 1.319) 3.507 3.649 ( -0.959 -6.482 0.360) 6.562 3.649 ( -0.959 6.482 0.360) 6.562 3.766 ( -5.526 -5.956 -2.958) 8.646 3.766 ( -5.526 5.956 -2.958) 8.646 3.918 ( -3.236 -1.399 -3.594) 5.034 3.918 ( -3.236 1.399 -3.594) 5.034 4.125 ( 5.948 -2.240 -0.023) 6.356 4.125 ( 5.948 2.240 -0.023) 6.356 4.232 ( 2.130 -2.053 -4.244) 5.173 4.232 ( 2.130 2.053 -4.244) 5.173 5.505 ( 1.144 -3.356 -0.868) 3.650 5.505 ( 1.144 3.356 -0.868) 3.650 5.638 ( 0.263 -2.600 0.483) 2.658 5.638 ( 0.263 2.600 0.483) 2.658 6.362 ( 2.146 -3.267 -0.528) 3.944 6.362 ( 2.146 3.267 -0.528) 3.944 6.781 ( -1.248 -6.595 1.734) 6.932 6.781 ( -1.248 6.595 1.734) 6.932 6.914 ( -1.988 -5.976 -3.160) 7.047 6.914 ( -1.988 5.976 -3.160) 7.047 7.326 ( -15.497 -1.276 0.133) 15.550 7.326 ( -15.497 1.276 0.133) 15.550 7.910 ( 13.775 -1.051 1.042) 13.854 7.910 ( 13.775 1.051 1.042) 13.854 8.813 ( -3.659 -3.837 2.298) 5.779 8.813 ( -3.659 3.837 2.298) 5.779 ======================= Grid point 172 (63/80) ======================= q-point: ( 0.29 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 3.818 -4.750 4.491) 7.571 0.870 ( 3.818 4.750 4.491) 7.571 1.055 ( 1.045 -2.320 -2.231) 3.383 1.055 ( 1.045 2.320 -2.231) 3.383 1.332 ( -0.114 -2.242 3.175) 3.888 1.332 ( -0.114 2.242 3.175) 3.888 1.516 ( -1.384 -1.525 0.252) 2.074 1.516 ( -1.384 1.525 0.252) 2.074 1.791 ( 0.895 -4.422 3.207) 5.535 1.791 ( 0.895 4.422 3.207) 5.535 1.909 ( -1.588 -4.392 -0.828) 4.743 1.909 ( -1.588 4.392 -0.828) 4.743 2.537 ( 1.197 -5.405 1.220) 5.669 2.537 ( 1.197 5.405 1.220) 5.669 2.582 ( 0.232 -4.078 1.171) 4.249 2.582 ( 0.232 4.078 1.171) 4.249 2.652 ( 2.344 -3.472 1.882) 4.593 2.652 ( 2.344 3.472 1.882) 4.593 2.774 ( -1.998 -1.938 -2.393) 3.671 2.774 ( -1.998 1.938 -2.393) 3.671 3.471 ( 0.849 -4.300 0.423) 4.404 3.471 ( 0.849 4.300 0.423) 4.404 3.608 ( -3.432 -4.084 -1.894) 5.661 3.608 ( -3.432 4.084 -1.894) 5.661 3.705 ( -0.335 -7.518 -0.818) 7.570 3.705 ( -0.335 7.518 -0.818) 7.570 3.850 ( -3.545 -1.529 -3.653) 5.315 3.850 ( -3.545 1.529 -3.653) 5.315 4.222 ( 3.918 -2.847 0.158) 4.846 4.222 ( 3.918 2.847 0.158) 4.846 4.272 ( 1.768 -2.881 -2.415) 4.154 4.272 ( 1.768 2.881 -2.415) 4.154 5.535 ( 2.038 -4.856 -1.061) 5.372 5.535 ( 2.038 4.856 -1.061) 5.372 5.639 ( -0.362 -4.298 0.745) 4.377 5.639 ( -0.362 4.298 0.745) 4.377 6.422 ( 4.088 -4.111 -0.427) 5.813 6.422 ( 4.088 4.111 -0.427) 5.813 6.746 ( -2.740 -9.036 1.425) 9.549 6.746 ( -2.740 9.036 1.425) 9.549 6.869 ( -2.436 -5.997 -2.218) 6.842 6.869 ( -2.436 5.997 -2.218) 6.842 7.054 ( -12.236 -2.577 -2.272) 12.709 7.054 ( -12.236 2.577 -2.272) 12.709 8.154 ( 12.012 -1.700 0.280) 12.135 8.154 ( 12.012 1.700 0.280) 12.135 8.712 ( -6.850 -3.265 1.528) 7.741 8.712 ( -6.850 3.265 1.528) 7.741 ======================= Grid point 174 (64/80) ======================= q-point: ( 0.43 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 4.171 -1.660 3.392) 5.627 0.945 ( 4.171 1.660 3.392) 5.627 1.024 ( -3.617 -2.108 0.469) 4.213 1.024 ( -3.617 2.108 0.469) 4.213 1.385 ( 4.643 -3.843 1.530) 6.218 1.385 ( 4.643 3.843 1.530) 6.218 1.470 ( -3.656 -2.962 1.324) 4.888 1.470 ( -3.656 2.962 1.324) 4.888 1.823 ( 2.405 -3.296 1.536) 4.359 1.823 ( 2.405 3.296 1.536) 4.359 1.871 ( -2.372 -2.562 -0.208) 3.498 1.871 ( -2.372 2.562 -0.208) 3.498 2.559 ( 1.030 -4.226 1.411) 4.573 2.559 ( 1.030 4.226 1.411) 4.573 2.575 ( -0.717 -3.467 1.496) 3.843 2.575 ( -0.717 3.467 1.496) 3.843 2.695 ( 2.090 -2.341 0.741) 3.224 2.695 ( 2.090 2.341 0.741) 3.224 2.734 ( -2.092 -2.096 -0.520) 3.007 2.734 ( -2.092 2.096 -0.520) 3.007 3.495 ( 1.793 -3.739 -1.257) 4.333 3.495 ( 1.793 3.739 -1.257) 4.333 3.542 ( -3.124 -3.215 -2.394) 5.082 3.542 ( -3.124 3.215 -2.394) 5.082 3.731 ( 2.510 -5.907 -0.940) 6.487 3.731 ( 2.510 5.907 -0.940) 6.487 3.787 ( -3.172 -3.624 -2.398) 5.381 3.787 ( -3.172 3.624 -2.398) 5.381 4.275 ( 1.772 -2.900 0.100) 3.400 4.275 ( 1.772 2.900 0.100) 3.400 4.291 ( 0.113 -2.956 -0.714) 3.044 4.291 ( 0.113 2.956 -0.714) 3.044 5.579 ( 2.409 -5.649 -0.733) 6.185 5.579 ( 2.409 5.649 -0.733) 6.185 5.619 ( -1.675 -5.441 0.158) 5.696 5.619 ( -1.675 5.441 0.158) 5.696 6.520 ( 6.295 -5.400 0.050) 8.294 6.520 ( 6.295 5.400 0.050) 8.294 6.653 ( -7.008 -7.778 1.084) 10.525 6.653 ( -7.008 7.778 1.084) 10.525 6.845 ( 0.418 -5.722 -2.221) 6.153 6.845 ( 0.418 5.722 -2.221) 6.153 6.891 ( -4.870 -4.967 -3.546) 7.808 6.891 ( -4.870 4.967 -3.546) 7.808 8.369 ( 10.637 -2.113 0.021) 10.845 8.369 ( 10.637 2.113 0.021) 10.845 8.558 ( -9.153 -2.617 0.571) 9.537 8.558 ( -9.153 2.617 0.571) 9.537 ======================= Grid point 196 (65/80) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 0.000 -7.563) 7.563 0.542 ( 0.000 0.000 7.563) 7.563 1.078 ( 0.000 0.000 -7.031) 7.031 1.078 ( 0.000 0.000 7.031) 7.031 1.344 ( 0.000 0.000 -0.544) 0.544 1.344 ( 0.000 0.000 0.544) 0.544 1.539 ( 0.000 0.000 -3.986) 3.986 1.539 ( 0.000 0.000 3.986) 3.986 1.576 ( 0.000 0.000 -13.262) 13.262 1.576 ( 0.000 0.000 13.262) 13.262 2.024 ( 0.000 0.000 -7.686) 7.686 2.024 ( 0.000 0.000 7.686) 7.686 2.085 ( 0.000 0.000 -1.492) 1.492 2.085 ( 0.000 0.000 1.492) 1.492 2.379 ( 0.000 0.000 -5.181) 5.181 2.379 ( 0.000 0.000 5.181) 5.181 2.696 ( 0.000 0.000 -5.550) 5.550 2.696 ( 0.000 0.000 5.550) 5.550 2.721 ( 0.000 0.000 -3.926) 3.926 2.721 ( 0.000 0.000 3.926) 3.926 3.268 ( 0.000 0.000 -6.431) 6.431 3.268 ( 0.000 0.000 6.431) 6.431 3.351 ( 0.000 0.000 -3.069) 3.069 3.351 ( 0.000 0.000 3.069) 3.069 3.959 ( 0.000 0.000 -1.330) 1.330 3.959 ( 0.000 0.000 1.330) 1.330 4.030 ( 0.000 0.000 -1.584) 1.584 4.030 ( 0.000 0.000 1.584) 1.584 4.093 ( 0.000 0.000 -2.165) 2.165 4.093 ( 0.000 0.000 2.165) 2.165 4.590 ( 0.000 0.000 -1.243) 1.243 4.590 ( 0.000 0.000 1.243) 1.243 4.911 ( 0.000 0.000 -3.625) 3.625 4.911 ( 0.000 0.000 3.625) 3.625 5.956 ( 0.000 0.000 -1.380) 1.380 5.956 ( 0.000 0.000 1.380) 1.380 6.019 ( 0.000 0.000 -0.677) 0.677 6.019 ( 0.000 0.000 0.677) 0.677 6.604 ( 0.000 0.000 -3.457) 3.457 6.604 ( 0.000 0.000 3.457) 3.457 7.096 ( 0.000 0.000 -3.957) 3.957 7.096 ( 0.000 0.000 3.957) 3.957 7.665 ( 0.000 0.000 -1.387) 1.387 7.665 ( 0.000 0.000 1.387) 1.387 7.756 ( 0.000 0.000 -0.870) 0.870 7.756 ( 0.000 0.000 0.870) 0.870 8.902 ( 0.000 0.000 -7.914) 7.914 8.902 ( 0.000 0.000 7.914) 7.914 ======================= Grid point 198 (66/80) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 0.508 0.000 -6.654) 6.673 0.547 ( 0.508 0.000 6.654) 6.673 1.013 ( -5.935 0.000 -7.494) 9.560 1.013 ( -5.935 0.000 7.494) 9.560 1.309 ( -2.897 0.000 -2.176) 3.624 1.309 ( -2.897 0.000 2.176) 3.624 1.586 ( 3.964 0.000 -4.669) 6.125 1.586 ( 3.964 0.000 4.669) 6.125 1.595 ( 1.829 0.000 -11.493) 11.637 1.595 ( 1.829 0.000 11.493) 11.637 2.039 ( 1.753 0.000 -6.924) 7.143 2.039 ( 1.753 0.000 6.924) 7.143 2.099 ( 1.500 0.000 -1.443) 2.081 2.099 ( 1.500 0.000 1.443) 2.081 2.380 ( 0.190 0.000 -3.755) 3.760 2.380 ( 0.190 0.000 3.755) 3.760 2.701 ( 0.399 0.000 -4.995) 5.011 2.701 ( 0.399 0.000 4.995) 5.011 2.715 ( -0.681 0.000 -3.638) 3.701 2.715 ( -0.681 0.000 3.638) 3.701 3.260 ( -0.721 0.000 -6.014) 6.057 3.260 ( -0.721 0.000 6.014) 6.057 3.321 ( -2.833 0.000 -2.987) 4.117 3.321 ( -2.833 0.000 2.987) 4.117 3.946 ( -1.289 0.000 -1.202) 1.763 3.946 ( -1.289 0.000 1.202) 1.763 4.011 ( -1.756 0.000 -2.348) 2.932 4.011 ( -1.756 0.000 2.348) 2.932 4.134 ( 3.674 0.000 -0.103) 3.676 4.134 ( 3.674 0.000 0.103) 3.676 4.588 ( -0.189 0.000 -1.191) 1.206 4.588 ( -0.189 0.000 1.191) 1.206 4.912 ( -0.180 0.000 -3.904) 3.908 4.912 ( -0.180 0.000 3.904) 3.908 5.965 ( 0.887 0.000 -1.309) 1.581 5.965 ( 0.887 0.000 1.309) 1.581 6.021 ( 0.262 0.000 -0.537) 0.597 6.021 ( 0.262 0.000 0.537) 0.597 6.573 ( -2.871 0.000 -2.779) 3.995 6.573 ( -2.871 0.000 2.779) 3.995 7.092 ( -0.420 0.000 -3.567) 3.592 7.092 ( -0.420 0.000 3.567) 3.592 7.426 ( -15.080 0.000 -1.748) 15.181 7.426 ( -15.080 0.000 1.748) 15.181 7.944 ( 10.248 0.000 -1.777) 10.400 7.944 ( 10.248 0.000 1.777) 10.400 8.884 ( -2.093 0.000 -7.015) 7.321 8.884 ( -2.093 0.000 7.015) 7.321 ======================= Grid point 200 (67/80) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.680 0.000 -4.378) 4.431 0.559 ( 0.680 0.000 4.378) 4.431 0.907 ( -3.910 0.000 -6.462) 7.553 0.907 ( -3.910 0.000 6.462) 7.553 1.239 ( -4.418 0.000 -1.654) 4.718 1.239 ( -4.418 0.000 1.654) 4.718 1.634 ( 1.931 0.000 -7.223) 7.476 1.634 ( 1.931 0.000 7.223) 7.476 1.674 ( 5.130 0.000 -5.296) 7.373 1.674 ( 5.130 0.000 5.296) 7.373 2.085 ( 2.649 0.000 -4.298) 5.048 2.085 ( 2.649 0.000 4.298) 5.048 2.137 ( 2.222 0.000 -1.888) 2.916 2.137 ( 2.222 0.000 1.888) 2.916 2.388 ( 0.748 0.000 -0.665) 1.001 2.388 ( 0.748 0.000 0.665) 1.001 2.695 ( -1.381 0.000 -2.758) 3.085 2.695 ( -1.381 0.000 2.758) 3.085 2.706 ( 0.025 0.000 -3.476) 3.476 2.706 ( 0.025 0.000 3.476) 3.476 3.243 ( -0.964 0.000 -4.544) 4.645 3.243 ( -0.964 0.000 4.544) 4.645 3.261 ( -2.999 0.000 -2.179) 3.707 3.261 ( -2.999 0.000 2.179) 3.707 3.916 ( -1.620 0.000 -0.829) 1.820 3.916 ( -1.620 0.000 0.829) 1.820 3.973 ( -1.914 0.000 -2.242) 2.948 3.973 ( -1.914 0.000 2.242) 2.948 4.207 ( 3.551 0.000 -1.073) 3.710 4.207 ( 3.551 0.000 1.073) 3.710 4.583 ( -0.219 0.000 -0.922) 0.948 4.583 ( -0.219 0.000 0.922) 0.948 4.894 ( -1.725 0.000 -3.744) 4.123 4.894 ( -1.725 0.000 3.744) 4.123 5.985 ( 1.107 0.000 -1.003) 1.493 5.985 ( 1.107 0.000 1.003) 1.493 6.028 ( 0.416 0.000 -0.870) 0.965 6.028 ( 0.416 0.000 0.870) 0.965 6.519 ( -2.200 0.000 -1.016) 2.423 6.519 ( -2.200 0.000 1.016) 2.423 7.082 ( -0.536 0.000 -2.473) 2.530 7.082 ( -0.536 0.000 2.473) 2.530 7.154 ( -12.802 0.000 -2.890) 13.124 7.154 ( -12.802 0.000 2.890) 13.124 8.115 ( 7.862 0.000 -1.794) 8.064 8.115 ( 7.862 0.000 1.794) 8.064 8.820 ( -4.450 0.000 -4.869) 6.596 8.820 ( -4.450 0.000 4.869) 6.596 ======================= Grid point 202 (68/80) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.318 0.000 -1.506) 1.540 0.569 ( 0.318 0.000 1.506) 1.540 0.877 ( 0.012 0.000 -3.349) 3.349 0.877 ( 0.012 0.000 3.349) 3.349 1.164 ( -2.629 0.000 -1.322) 2.943 1.164 ( -2.629 0.000 1.322) 2.943 1.660 ( 0.736 0.000 -2.369) 2.481 1.660 ( 0.736 0.000 2.369) 2.481 1.760 ( 2.928 0.000 -2.660) 3.956 1.760 ( 2.928 0.000 2.660) 3.956 2.123 ( 1.080 0.000 -1.351) 1.729 2.123 ( 1.080 0.000 1.351) 1.729 2.171 ( 1.038 0.000 -1.290) 1.656 2.171 ( 1.038 0.000 1.290) 1.656 2.406 ( 0.779 0.000 -1.078) 1.330 2.406 ( 0.779 0.000 1.078) 1.330 2.669 ( -0.991 0.000 -1.163) 1.528 2.669 ( -0.991 0.000 1.163) 1.528 2.703 ( -0.212 0.000 -1.291) 1.308 2.703 ( -0.212 0.000 1.291) 1.308 3.218 ( -1.301 0.000 -0.756) 1.505 3.218 ( -1.301 0.000 0.756) 1.505 3.229 ( -0.452 0.000 -1.745) 1.803 3.229 ( -0.452 0.000 1.745) 1.803 3.893 ( -0.724 0.000 -0.292) 0.780 3.893 ( -0.724 0.000 0.292) 0.780 3.946 ( -0.810 0.000 -0.935) 1.238 3.946 ( -0.810 0.000 0.935) 1.238 4.256 ( 1.337 0.000 -0.584) 1.459 4.256 ( 1.337 0.000 0.584) 1.459 4.580 ( -0.092 0.000 -0.353) 0.365 4.580 ( -0.092 0.000 0.353) 0.365 4.860 ( -1.296 0.000 -1.643) 2.093 4.860 ( -1.296 0.000 1.643) 2.093 6.001 ( 0.493 0.000 -0.385) 0.626 6.001 ( 0.493 0.000 0.385) 0.626 6.035 ( 0.252 0.000 -0.526) 0.583 6.035 ( 0.252 0.000 0.526) 0.583 6.497 ( -0.292 0.000 -0.392) 0.488 6.497 ( -0.292 0.000 0.392) 0.488 6.972 ( -5.403 0.000 -1.702) 5.664 6.972 ( -5.403 0.000 1.702) 5.664 7.074 ( -0.244 0.000 -0.884) 0.917 7.074 ( -0.244 0.000 0.884) 0.917 8.233 ( 3.867 0.000 -0.887) 3.967 8.233 ( 3.867 0.000 0.887) 3.967 8.738 ( -3.138 0.000 -1.900) 3.668 8.738 ( -3.138 0.000 1.900) 3.668 ======================= Grid point 210 (69/80) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.000 3.801 -4.710) 6.052 0.571 ( 0.000 3.801 4.710) 6.052 1.012 ( 0.000 -4.429 -6.068) 7.513 1.012 ( 0.000 -4.429 6.068) 7.513 1.398 ( 0.000 4.654 -0.120) 4.656 1.398 ( 0.000 4.654 0.120) 4.656 1.541 ( 0.000 0.457 -2.757) 2.795 1.541 ( 0.000 0.457 2.757) 2.795 1.703 ( 0.000 5.112 -5.053) 7.188 1.703 ( 0.000 5.112 5.053) 7.188 2.072 ( 0.000 2.125 -7.324) 7.627 2.072 ( 0.000 2.125 7.324) 7.627 2.247 ( 0.000 17.070 -0.176) 17.071 2.247 ( 0.000 17.070 0.176) 17.071 2.363 ( 0.000 -0.299 -3.805) 3.817 2.363 ( 0.000 -0.299 3.805) 3.817 2.683 ( 0.000 -1.173 -2.007) 2.324 2.683 ( 0.000 -1.173 2.007) 2.324 2.775 ( 0.000 5.731 -0.711) 5.775 2.775 ( 0.000 5.731 0.711) 5.775 3.184 ( 0.000 -4.039 -3.819) 5.558 3.184 ( 0.000 -4.039 3.819) 5.558 3.419 ( 0.000 4.062 -0.292) 4.072 3.419 ( 0.000 4.062 0.292) 4.072 3.902 ( 0.000 -4.748 -0.187) 4.752 3.902 ( 0.000 -4.748 0.187) 4.752 4.037 ( 0.000 0.471 -1.695) 1.760 4.037 ( 0.000 0.471 1.695) 1.760 4.102 ( 0.000 0.209 -1.145) 1.164 4.102 ( 0.000 0.209 1.145) 1.164 4.461 ( 0.000 -10.259 -0.392) 10.266 4.461 ( 0.000 -10.259 0.392) 10.266 5.050 ( 0.000 11.272 -2.247) 11.493 5.050 ( 0.000 11.272 2.247) 11.493 5.941 ( 0.000 -4.166 -0.309) 4.177 5.941 ( 0.000 -4.166 0.309) 4.177 6.055 ( 0.000 6.069 -1.787) 6.327 6.055 ( 0.000 6.069 1.787) 6.327 6.654 ( 0.000 4.753 -3.524) 5.917 6.654 ( 0.000 4.753 3.524) 5.917 7.063 ( 0.000 -3.447 -3.765) 5.105 7.063 ( 0.000 -3.447 3.765) 5.105 7.668 ( 0.000 0.243 -1.333) 1.356 7.668 ( 0.000 0.243 1.333) 1.356 7.721 ( 0.000 -3.328 -0.307) 3.342 7.721 ( 0.000 -3.328 0.307) 3.342 8.895 ( 0.000 -0.698 -6.828) 6.863 8.895 ( 0.000 -0.698 6.828) 6.863 ======================= Grid point 212 (70/80) ======================= q-point: ( 0.14 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 2.073 4.797 -4.313) 6.776 0.590 ( 2.073 4.797 4.313) 6.775 0.986 ( -2.743 -1.675 -6.906) 7.617 0.986 ( -2.743 -1.675 6.906) 7.617 1.341 ( -4.336 3.007 -1.447) 5.472 1.341 ( -4.336 3.007 1.447) 5.472 1.568 ( 2.122 -0.358 -3.555) 4.156 1.568 ( 2.122 -0.358 3.555) 4.156 1.738 ( 3.092 5.681 -4.517) 7.890 1.738 ( 3.092 5.681 4.517) 7.890 2.085 ( 1.316 2.163 -6.577) 7.047 2.085 ( 1.316 2.163 6.577) 7.047 2.224 ( -2.062 11.053 -3.368) 11.738 2.224 ( -2.062 11.053 3.368) 11.738 2.400 ( 3.623 5.369 -2.363) 6.895 2.400 ( 3.623 5.369 2.363) 6.895 2.689 ( 0.386 -0.856 -2.812) 2.964 2.689 ( 0.386 -0.856 2.812) 2.964 2.770 ( -0.414 6.096 -3.577) 7.080 2.770 ( -0.414 6.096 3.577) 7.080 3.160 ( -2.346 -5.085 -3.337) 6.518 3.160 ( -2.346 -5.085 3.337) 6.518 3.403 ( -1.520 4.662 -0.248) 4.910 3.403 ( -1.520 4.662 0.248) 4.910 3.882 ( -1.704 -5.374 -0.649) 5.675 3.882 ( -1.704 -5.374 0.649) 5.675 4.013 ( -2.095 -0.019 -2.350) 3.148 4.013 ( -2.095 -0.019 2.350) 3.148 4.149 ( 3.972 0.762 -0.620) 4.092 4.149 ( 3.972 0.762 0.620) 4.092 4.468 ( 0.592 -9.513 -0.936) 9.578 4.468 ( 0.592 -9.513 0.936) 9.578 5.051 ( -0.088 11.389 -2.576) 11.677 5.051 ( -0.088 11.389 2.576) 11.677 5.952 ( 0.995 -4.274 -0.091) 4.389 5.952 ( 0.995 -4.274 0.091) 4.389 6.058 ( 0.384 6.441 -1.810) 6.702 6.058 ( 0.384 6.441 1.810) 6.702 6.623 ( -2.779 4.896 -3.020) 6.388 6.623 ( -2.779 4.896 3.020) 6.388 7.059 ( -0.365 -3.416 -3.351) 4.799 7.059 ( -0.365 -3.416 3.351) 4.799 7.407 ( -15.417 -1.982 -1.549) 15.621 7.407 ( -15.417 -1.982 1.549) 15.621 7.937 ( 11.086 -0.618 -1.570) 11.214 7.937 ( 11.086 -0.618 1.570) 11.214 8.872 ( -2.513 -1.136 -6.137) 6.729 8.872 ( -2.513 -1.136 6.137) 6.729 ======================= Grid point 214 (71/80) ======================= q-point: ( 0.29 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 3.997 7.618 -2.130) 8.863 0.649 ( 3.997 7.618 2.130) 8.863 0.925 ( -2.905 2.175 -5.225) 6.362 0.925 ( -2.905 2.175 5.225) 6.362 1.257 ( -4.480 1.462 -1.500) 4.945 1.257 ( -4.480 1.462 1.500) 4.945 1.627 ( 4.299 -1.396 -5.043) 6.772 1.627 ( 4.299 -1.396 5.043) 6.772 1.793 ( 2.155 6.153 -2.916) 7.142 1.793 ( 2.155 6.153 2.916) 7.142 2.115 ( 1.409 0.690 -4.786) 5.036 2.115 ( 1.409 0.690 4.786) 5.036 2.181 ( -2.122 5.299 -3.836) 6.878 2.181 ( -2.122 5.299 3.836) 6.878 2.488 ( 5.190 10.548 -0.526) 11.768 2.488 ( 5.190 10.548 0.526) 11.768 2.687 ( -0.706 0.067 -2.959) 3.043 2.687 ( -0.706 0.067 2.959) 3.043 2.765 ( -0.153 7.243 -4.566) 8.563 2.765 ( -0.153 7.243 4.566) 8.563 3.106 ( -2.945 -7.248 -2.515) 8.218 3.106 ( -2.945 -7.248 2.515) 8.218 3.371 ( -1.582 5.450 -0.487) 5.696 3.371 ( -1.582 5.450 0.487) 5.696 3.848 ( -1.720 -5.864 -0.592) 6.140 3.848 ( -1.720 -5.864 0.592) 6.140 3.970 ( -2.206 -0.600 -2.070) 3.084 3.970 ( -2.206 -0.600 2.070) 3.084 4.225 ( 3.587 1.042 -1.164) 3.912 4.225 ( 3.587 1.042 1.164) 3.912 4.478 ( 0.334 -8.135 -1.009) 8.204 4.478 ( 0.334 -8.135 1.009) 8.204 5.041 ( -0.987 12.144 -2.622) 12.463 5.041 ( -0.987 12.144 2.622) 12.463 5.971 ( 0.764 -4.496 -0.419) 4.579 5.971 ( 0.764 -4.496 0.419) 4.579 6.071 ( 0.939 7.165 -1.621) 7.406 6.071 ( 0.939 7.165 1.621) 7.406 6.571 ( -2.170 5.062 -1.536) 5.718 6.571 ( -2.170 5.062 1.536) 5.718 7.050 ( -0.674 -3.446 -2.237) 4.163 7.050 ( -0.674 -3.446 2.237) 4.163 7.131 ( -12.767 -2.329 -2.687) 13.253 7.131 ( -12.767 -2.329 2.687) 13.253 8.123 ( 8.577 0.792 -1.748) 8.789 8.123 ( 8.577 0.792 1.748) 8.789 8.799 ( -4.926 -2.027 -4.415) 6.919 8.799 ( -4.926 -2.027 4.415) 6.919 ======================= Grid point 216 (72/80) ======================= q-point: ( 0.43 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 2.889 11.580 -0.653) 11.953 0.724 ( 2.889 11.580 0.653) 11.953 0.890 ( -0.885 1.778 -3.160) 3.733 0.890 ( -0.885 1.778 3.160) 3.733 1.183 ( -2.649 1.410 -1.261) 3.256 1.183 ( -2.649 1.411 1.261) 3.256 1.716 ( 4.005 -2.328 -3.430) 5.765 1.716 ( 4.005 -2.328 3.430) 5.765 1.808 ( -0.542 7.103 -1.315) 7.244 1.808 ( -0.542 7.103 1.315) 7.244 2.124 ( -0.306 -4.984 -2.214) 5.462 2.124 ( -0.306 -4.984 2.214) 5.462 2.158 ( -0.235 6.132 -2.053) 6.470 2.158 ( -0.235 6.132 2.053) 6.470 2.575 ( 3.161 12.455 -0.516) 12.860 2.575 ( 3.161 12.455 0.516) 12.860 2.669 ( -0.852 0.500 -1.354) 1.676 2.669 ( -0.852 0.500 1.354) 1.676 2.761 ( -0.240 9.555 -1.955) 9.756 2.761 ( -0.240 9.555 1.955) 9.756 3.061 ( -1.465 -9.344 -1.147) 9.527 3.061 ( -1.465 -9.344 1.147) 9.527 3.349 ( -0.663 5.788 -0.305) 5.833 3.349 ( -0.663 5.788 0.305) 5.833 3.824 ( -0.714 -5.873 -0.209) 5.920 3.824 ( -0.714 -5.873 0.209) 5.920 3.938 ( -0.944 -0.953 -0.836) 1.580 3.938 ( -0.944 -0.953 0.836) 1.580 4.274 ( 1.349 1.069 -0.601) 1.824 4.274 ( 1.349 1.069 0.601) 1.824 4.480 ( -0.005 -7.261 -0.405) 7.273 4.480 ( -0.005 -7.261 0.405) 7.273 5.021 ( -0.738 13.234 -1.173) 13.306 5.021 ( -0.738 13.234 1.173) 13.306 5.979 ( 0.160 -4.491 -0.283) 4.503 5.979 ( 0.160 -4.491 0.283) 4.503 6.088 ( 0.614 7.438 -0.695) 7.496 6.088 ( 0.614 7.438 0.695) 7.496 6.550 ( -0.213 5.216 -0.453) 5.240 6.550 ( -0.213 5.216 0.453) 5.240 6.943 ( -5.513 -3.097 -1.557) 6.512 6.943 ( -5.513 -3.097 1.557) 6.512 7.046 ( -0.262 -3.059 -0.860) 3.189 7.046 ( -0.262 -3.059 0.860) 3.189 8.253 ( 4.367 2.109 -0.949) 4.942 8.253 ( 4.367 2.109 0.949) 4.942 8.708 ( -3.539 -3.039 -1.830) 5.011 8.708 ( -3.539 -3.039 1.830) 5.011 ======================= Grid point 224 (73/80) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 8.141 -2.843) 8.623 0.698 ( 0.000 8.141 2.843) 8.623 0.948 ( 0.000 -2.060 -5.792) 6.147 0.948 ( 0.000 -2.060 5.792) 6.147 1.477 ( 0.000 3.013 -2.522) 3.930 1.477 ( 0.000 3.013 2.522) 3.930 1.544 ( 0.000 -0.390 -0.756) 0.851 1.544 ( 0.000 -0.390 0.756) 0.851 1.749 ( 0.000 1.333 -2.705) 3.015 1.749 ( 0.000 1.333 2.705) 3.015 2.027 ( 0.000 -5.394 -6.367) 8.345 2.027 ( 0.000 -5.394 6.367) 8.345 2.416 ( 0.000 5.739 -0.184) 5.742 2.416 ( 0.000 5.739 0.184) 5.742 2.525 ( 0.000 8.245 -0.464) 8.258 2.525 ( 0.000 8.245 0.464) 8.258 2.657 ( 0.000 -1.358 -0.551) 1.466 2.657 ( 0.000 -1.358 0.551) 1.466 2.817 ( 0.000 -4.678 -0.636) 4.721 2.817 ( 0.000 -4.678 0.636) 4.721 3.317 ( 0.000 18.041 -4.182) 18.520 3.317 ( 0.000 18.041 4.182) 18.520 3.489 ( 0.000 3.987 -0.737) 4.054 3.489 ( 0.000 3.987 0.737) 4.054 3.812 ( 0.000 -3.664 -1.066) 3.816 3.812 ( 0.000 -3.664 1.066) 3.816 4.046 ( 0.000 0.149 -1.821) 1.828 4.046 ( 0.000 0.149 1.821) 1.828 4.077 ( 0.000 -3.590 -0.226) 3.598 4.077 ( 0.000 -3.590 0.226) 3.598 4.249 ( 0.000 -10.588 -0.042) 10.588 4.249 ( 0.000 -10.588 0.042) 10.588 5.289 ( 0.000 12.939 -1.067) 12.983 5.289 ( 0.000 12.939 1.067) 12.983 5.802 ( 0.000 -9.631 -0.135) 9.632 5.802 ( 0.000 -9.631 0.135) 9.632 6.221 ( 0.000 9.540 -1.852) 9.719 6.221 ( 0.000 9.540 1.852) 9.719 6.759 ( 0.000 5.238 -3.550) 6.328 6.759 ( 0.000 5.238 3.550) 6.328 6.969 ( 0.000 -5.763 -3.641) 6.817 6.969 ( 0.000 -5.763 3.641) 6.817 7.642 ( 0.000 -3.563 -0.447) 3.591 7.642 ( 0.000 -3.563 0.447) 3.591 7.678 ( 0.000 0.138 -0.895) 0.906 7.678 ( 0.000 0.138 0.895) 0.906 8.880 ( 0.000 -0.677 -3.941) 3.999 8.880 ( 0.000 -0.677 3.941) 3.999 ======================= Grid point 226 (74/80) ======================= q-point: ( 0.14 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 3.447 8.701 -3.266) 9.912 0.732 ( 3.447 8.701 3.266) 9.912 0.969 ( 1.729 -0.230 -5.734) 5.993 0.969 ( 1.728 -0.230 5.734) 5.993 1.402 ( -6.144 3.109 -0.722) 6.924 1.402 ( -6.144 3.109 0.722) 6.924 1.553 ( 0.850 -1.543 -1.588) 2.372 1.553 ( 0.850 -1.543 1.588) 2.372 1.787 ( 2.885 1.149 -2.708) 4.120 1.787 ( 2.885 1.149 2.708) 4.120 2.022 ( -0.618 -6.622 -5.758) 8.797 2.022 ( -0.618 -6.622 5.758) 8.797 2.397 ( -1.441 8.193 -1.862) 8.525 2.397 ( -1.441 8.193 1.862) 8.525 2.560 ( 2.973 5.607 -0.869) 6.406 2.560 ( 2.973 5.607 0.869) 6.406 2.672 ( 1.244 -0.680 -2.730) 3.076 2.672 ( 1.244 -0.680 2.730) 3.076 2.822 ( 0.539 -5.172 -2.277) 5.676 2.822 ( 0.539 -5.172 2.277) 5.676 3.285 ( -2.948 19.143 -3.945) 19.766 3.285 ( -2.948 19.143 3.945) 19.766 3.485 ( -0.508 4.450 -0.515) 4.508 3.485 ( -0.508 4.450 0.515) 4.508 3.778 ( -2.733 -4.638 -0.820) 5.446 3.778 ( -2.733 -4.638 0.820) 5.446 3.994 ( -3.434 -3.041 -1.604) 4.860 3.994 ( -3.434 -3.041 1.604) 4.860 4.147 ( 4.822 -0.890 -1.438) 5.110 4.147 ( 4.822 -0.890 1.438) 5.110 4.276 ( 2.403 -9.244 -1.202) 9.627 4.276 ( 2.403 -9.244 1.202) 9.627 5.294 ( 0.430 13.206 -1.362) 13.283 5.294 ( 0.430 13.206 1.362) 13.283 5.812 ( 0.890 -9.690 -0.409) 9.740 5.812 ( 0.890 -9.690 0.409) 9.740 6.233 ( 1.253 10.106 -1.912) 10.361 6.233 ( 1.253 10.106 1.912) 10.361 6.735 ( -2.306 5.738 -3.510) 7.111 6.735 ( -2.306 5.738 3.510) 7.111 6.963 ( -0.609 -6.180 -3.153) 6.965 6.963 ( -0.609 -6.180 3.153) 6.965 7.358 ( -16.075 -2.638 -1.005) 16.321 7.358 ( -16.075 -2.638 1.005) 16.321 7.925 ( 12.624 -0.422 -0.990) 12.669 7.925 ( 12.624 -0.422 0.990) 12.669 8.847 ( -3.433 -1.142 -3.652) 5.141 8.847 ( -3.433 -1.142 3.652) 5.141 ======================= Grid point 228 (75/80) ======================= q-point: ( 0.29 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 5.205 8.776 -3.085) 10.659 0.818 ( 5.205 8.776 3.085) 10.659 0.991 ( 0.350 3.861 -3.273) 5.074 0.991 ( 0.350 3.861 3.273) 5.074 1.291 ( -4.902 2.848 -1.054) 5.767 1.291 ( -4.902 2.848 1.054) 5.767 1.587 ( 2.747 -3.169 -1.931) 4.617 1.587 ( 2.747 -3.169 1.931) 4.617 1.833 ( 1.741 0.089 -2.862) 3.351 1.833 ( 1.741 0.089 2.862) 3.351 2.001 ( -1.609 -8.519 -4.135) 9.606 2.001 ( -1.609 -8.519 4.135) 9.606 2.375 ( -0.840 10.870 -1.848) 11.058 2.375 ( -0.840 10.870 1.848) 11.058 2.619 ( 2.900 2.269 -1.649) 4.035 2.619 ( 2.900 2.269 1.649) 4.035 2.691 ( 0.541 0.328 -3.367) 3.426 2.691 ( 0.541 0.328 3.367) 3.426 2.838 ( 0.972 -7.112 -2.740) 7.683 2.838 ( 0.972 -7.112 2.740) 7.683 3.227 ( -2.722 22.146 -3.095) 22.527 3.227 ( -2.722 22.146 3.095) 22.527 3.468 ( -1.143 4.790 -0.338) 4.937 3.468 ( -1.143 4.790 0.338) 4.937 3.734 ( -1.658 -5.086 -0.548) 5.378 3.734 ( -1.658 -5.086 0.548) 5.378 3.932 ( -2.846 -4.301 -1.110) 5.276 3.932 ( -2.846 -4.301 1.110) 5.276 4.231 ( 3.661 -0.302 -1.277) 3.889 4.231 ( 3.661 -0.302 1.277) 3.889 4.322 ( 2.092 -7.206 -1.073) 7.580 4.322 ( 2.092 -7.206 1.073) 7.580 5.302 ( 0.292 14.187 -1.531) 14.273 5.302 ( 0.292 14.187 1.531) 14.273 5.829 ( 0.713 -9.871 -0.738) 9.924 5.829 ( 0.713 -9.871 0.738) 9.924 6.266 ( 2.010 11.658 -1.809) 11.967 6.266 ( 2.010 11.658 1.809) 11.967 6.689 ( -1.927 6.327 -2.898) 7.221 6.689 ( -1.927 6.327 2.898) 7.221 6.945 ( -1.566 -7.177 -1.667) 7.532 6.945 ( -1.566 -7.177 1.667) 7.532 7.073 ( -12.901 -3.272 -1.901) 13.445 7.073 ( -12.901 -3.272 1.901) 13.445 8.143 ( 10.406 1.179 -1.337) 10.558 8.143 ( 10.406 1.179 1.337) 10.558 8.753 ( -6.325 -2.349 -2.893) 7.341 8.753 ( -6.325 -2.349 2.893) 7.341 ======================= Grid point 230 (76/80) ======================= q-point: ( 0.43 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 3.753 5.774 -2.114) 7.204 0.910 ( 3.753 5.774 2.114) 7.204 0.983 ( -1.045 7.319 -0.813) 7.438 0.983 ( -1.045 7.319 0.813) 7.438 1.224 ( -2.022 5.023 -0.410) 5.430 1.224 ( -2.022 5.023 0.410) 5.430 1.640 ( 2.072 -5.810 -1.018) 6.251 1.640 ( 2.072 -5.810 1.018) 6.251 1.854 ( 0.570 -0.504 -1.772) 1.928 1.854 ( 0.570 -0.504 1.772) 1.928 1.969 ( -1.287 -9.035 -1.805) 9.303 1.969 ( -1.287 -9.035 1.805) 9.303 2.364 ( -0.298 11.982 -0.767) 12.010 2.364 ( -0.298 11.982 0.767) 12.010 2.662 ( 1.424 0.133 -1.262) 1.908 2.662 ( 1.424 0.133 1.262) 1.908 2.693 ( -0.233 1.288 -1.858) 2.273 2.693 ( -0.233 1.288 1.858) 2.273 2.851 ( 0.377 -9.903 -1.166) 9.978 2.851 ( 0.377 -9.903 1.166) 9.978 3.192 ( -0.889 24.971 -1.220) 25.016 3.192 ( -0.889 24.971 1.220) 25.016 3.449 ( -0.599 4.600 -0.188) 4.643 3.449 ( -0.599 4.600 0.188) 4.643 3.715 ( -0.417 -4.353 -0.332) 4.385 3.715 ( -0.417 -4.353 0.332) 4.385 3.893 ( -1.083 -4.509 -0.365) 4.652 3.893 ( -1.083 -4.509 0.365) 4.652 4.279 ( 1.314 -0.371 -0.554) 1.473 4.279 ( 1.314 -0.371 0.554) 1.473 4.349 ( 0.707 -5.787 -0.342) 5.840 4.349 ( 0.707 -5.787 0.342) 5.840 5.305 ( 0.062 15.413 -0.725) 15.431 5.305 ( 0.062 15.413 0.725) 15.431 5.836 ( 0.147 -10.109 -0.397) 10.118 5.836 ( 0.147 -10.109 0.397) 10.118 6.300 ( 1.192 13.665 -0.872) 13.745 6.300 ( 1.192 13.665 0.872) 13.745 6.676 ( 0.507 6.926 -1.418) 7.088 6.676 ( 0.507 6.926 1.418) 7.088 6.844 ( -6.291 -7.291 -1.063) 9.689 6.844 ( -6.291 -7.291 1.063) 9.689 6.958 ( -0.861 -5.663 -0.922) 5.802 6.958 ( -0.861 -5.663 0.922) 5.802 8.314 ( 6.561 3.929 -1.032) 7.717 8.314 ( 6.561 3.929 1.032) 7.717 8.628 ( -5.551 -4.828 -1.546) 7.518 8.628 ( -5.551 -4.828 1.546) 7.518 ======================= Grid point 238 (77/80) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 -0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 -0.000 -0.000) 0.000 1.518 ( 0.000 -0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 -0.000 0.000) 0.000 2.517 ( 0.000 -0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 -0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 -0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 -0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 6.337 ( 0.000 0.000 0.000) 0.000 6.337 ( 0.000 0.000 0.000) 0.000 6.818 ( 0.000 0.000 0.000) 0.000 6.818 ( 0.000 -0.000 0.000) 0.000 6.894 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 -0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 8.873 ( 0.000 0.000 0.000) 0.000 8.873 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 242 (78/80) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 4.037 -0.000 -0.000) 4.037 0.839 ( 4.037 -0.000 0.000) 4.037 0.966 ( 3.267 0.000 -0.000) 3.267 0.966 ( 3.267 0.000 -0.000) 3.267 1.450 ( -5.996 -0.000 -0.000) 5.996 1.450 ( -5.996 -0.000 0.000) 5.996 1.519 ( 0.128 0.000 -0.000) 0.128 1.519 ( 0.128 0.000 0.000) 0.128 1.803 ( 2.688 -0.000 -0.000) 2.688 1.803 ( 2.688 -0.000 0.000) 2.688 1.935 ( -2.122 0.000 0.000) 2.122 1.935 ( -2.122 0.000 0.000) 2.122 2.522 ( 0.665 -0.000 0.000) 0.665 2.522 ( 0.665 -0.000 0.000) 0.665 2.587 ( 0.720 0.000 -0.000) 0.720 2.587 ( 0.720 0.000 0.000) 0.720 2.664 ( 2.155 -0.000 -0.000) 2.155 2.664 ( 2.155 -0.000 0.000) 2.155 2.734 ( -0.471 0.000 0.000) 0.471 2.734 ( -0.471 0.000 0.000) 0.471 3.475 ( 0.311 0.000 -0.000) 0.311 3.475 ( 0.311 0.000 0.000) 0.311 3.641 ( -1.872 -0.000 -0.000) 1.872 3.641 ( -1.872 0.000 0.000) 1.872 3.744 ( -4.261 -0.000 -0.000) 4.261 3.744 ( -4.261 -0.000 0.000) 4.261 3.877 ( -3.760 0.000 0.000) 3.760 3.877 ( -3.760 0.000 0.000) 3.760 4.131 ( 5.794 -0.000 0.000) 5.794 4.131 ( 5.794 0.000 0.000) 5.794 4.183 ( 2.968 0.000 -0.000) 2.968 4.183 ( 2.968 0.000 0.000) 2.968 5.496 ( 1.013 -0.000 0.000) 1.013 5.496 ( 1.013 0.000 0.000) 1.013 5.643 ( 0.576 -0.000 0.000) 0.576 5.643 ( 0.576 0.000 0.000) 0.576 6.357 ( 2.131 -0.000 0.000) 2.131 6.357 ( 2.131 -0.000 0.000) 2.131 6.806 ( -1.178 0.000 0.000) 1.178 6.806 ( -1.178 0.000 0.000) 1.178 6.874 ( -1.877 -0.000 -0.000) 1.877 6.874 ( -1.877 0.000 -0.000) 1.877 7.328 ( -16.475 -0.000 0.000) 16.475 7.328 ( -16.475 0.000 0.000) 16.475 7.921 ( 13.330 0.000 0.000) 13.330 7.921 ( 13.330 0.000 0.000) 13.330 8.835 ( -3.939 0.000 0.000) 3.939 8.835 ( -3.939 0.000 0.000) 3.939 ======================= Grid point 246 (79/80) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 4.184 -0.000 -0.000) 4.184 0.923 ( 4.184 0.000 0.000) 4.184 1.024 ( 1.806 0.000 -0.000) 1.806 1.024 ( 1.806 0.000 0.000) 1.806 1.364 ( -1.590 -0.000 0.000) 1.590 1.364 ( -1.590 0.000 0.000) 1.590 1.519 ( -0.422 0.000 0.000) 0.422 1.519 ( -0.422 0.000 0.000) 0.422 1.843 ( 1.366 -0.000 -0.000) 1.366 1.843 ( 1.366 -0.000 0.000) 1.366 1.887 ( -2.475 0.000 -0.000) 2.475 1.887 ( -2.475 0.000 0.000) 2.475 2.543 ( 1.377 -0.000 0.000) 1.377 2.543 ( 1.377 0.000 -0.000) 1.377 2.596 ( 0.122 -0.000 0.000) 0.122 2.596 ( 0.122 0.000 -0.000) 0.122 2.703 ( 1.618 -0.000 -0.000) 1.618 2.703 ( 1.618 -0.000 0.000) 1.618 2.724 ( -0.451 -0.000 -0.000) 0.451 2.724 ( -0.451 0.000 0.000) 0.451 3.479 ( 0.026 0.000 -0.000) 0.026 3.479 ( 0.026 -0.000 0.000) 0.026 3.579 ( -4.052 -0.000 -0.000) 4.052 3.579 ( -4.052 0.000 0.000) 4.052 3.703 ( -0.056 -0.000 -0.000) 0.056 3.703 ( -0.056 0.000 0.000) 0.056 3.808 ( -3.182 -0.000 0.000) 3.182 3.808 ( -3.182 0.000 0.000) 3.182 4.230 ( 4.131 -0.000 0.000) 4.131 4.230 ( 4.131 0.000 0.000) 4.131 4.240 ( 2.693 -0.000 -0.000) 2.693 4.240 ( 2.693 0.000 -0.000) 2.693 5.525 ( 2.017 -0.000 0.000) 2.017 5.525 ( 2.017 0.000 -0.000) 2.017 5.647 ( -0.422 -0.000 0.000) 0.422 5.647 ( -0.422 0.000 0.000) 0.422 6.417 ( 4.214 -0.000 0.000) 4.214 6.417 ( 4.214 0.000 0.000) 4.214 6.770 ( -2.924 0.000 -0.000) 2.924 6.770 ( -2.924 0.000 0.000) 2.924 6.836 ( -1.736 -0.000 -0.000) 1.736 6.836 ( -1.736 -0.000 0.000) 1.736 7.032 ( -13.719 -0.000 0.000) 13.719 7.032 ( -13.719 0.000 0.000) 13.719 8.157 ( 11.625 -0.000 0.000) 11.625 8.157 ( 11.625 0.000 0.000) 11.625 8.726 ( -7.353 0.000 0.000) 7.353 8.726 ( -7.353 0.000 0.000) 7.353 ======================= Grid point 250 (80/80) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 2.468 -0.000 -0.000) 2.468 0.986 ( 2.468 0.000 0.000) 2.468 1.022 ( -1.383 -0.000 0.000) 1.383 1.022 ( -1.383 0.000 0.000) 1.383 1.401 ( 4.433 -0.000 -0.000) 4.433 1.401 ( 4.433 0.000 -0.000) 4.433 1.485 ( -3.462 -0.000 0.000) 3.462 1.485 ( -3.462 0.000 0.000) 3.462 1.855 ( 0.028 -0.000 -0.000) 0.028 1.855 ( 0.028 0.000 -0.000) 0.028 1.857 ( -0.572 -0.000 0.000) 0.572 1.857 ( -0.572 0.000 0.000) 0.572 2.569 ( 1.301 -0.000 0.000) 1.301 2.569 ( 1.301 0.000 0.000) 1.301 2.589 ( -0.790 -0.000 0.000) 0.790 2.589 ( -0.790 0.000 0.000) 0.790 2.720 ( 0.033 -0.000 -0.000) 0.033 2.720 ( 0.033 0.000 0.000) 0.033 2.720 ( 0.249 -0.000 0.000) 0.249 2.720 ( 0.249 0.000 0.000) 0.249 3.482 ( 0.656 -0.000 -0.000) 0.656 3.482 ( 0.656 0.000 0.000) 0.656 3.513 ( -2.646 0.000 0.000) 2.646 3.513 ( -2.646 0.000 0.000) 2.646 3.722 ( 1.700 -0.000 0.000) 1.700 3.722 ( 1.700 0.000 0.000) 1.700 3.759 ( -2.120 -0.000 -0.000) 2.120 3.759 ( -2.120 0.000 0.000) 2.120 4.279 ( 1.243 -0.000 0.000) 1.243 4.279 ( 1.243 0.000 0.000) 1.243 4.281 ( 1.179 -0.000 -0.000) 1.179 4.281 ( 1.179 0.000 -0.000) 1.179 5.572 ( 2.768 -0.000 0.000) 2.768 5.572 ( 2.768 0.000 -0.000) 2.768 5.622 ( -2.201 -0.000 0.000) 2.201 5.622 ( -2.201 0.000 0.000) 2.201 6.521 ( 6.766 -0.000 0.000) 6.766 6.521 ( 6.766 0.000 0.000) 6.766 6.668 ( -7.885 -0.000 -0.000) 7.885 6.668 ( -7.885 0.000 0.000) 7.885 6.819 ( 0.146 -0.000 -0.000) 0.146 6.819 ( 0.146 0.000 0.000) 0.146 6.854 ( -4.485 -0.000 0.000) 4.485 6.854 ( -4.485 0.000 0.000) 4.485 8.369 ( 10.710 -0.000 0.000) 10.710 8.369 ( 10.710 0.000 0.000) 10.710 8.563 ( -9.616 -0.000 0.000) 9.616 8.563 ( -9.616 0.000 0.000) 9.616 =================== 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 3/16128 10.0 4.149 10.569 6.540 0.000 0.000 -0.000 3/16128 20.0 1.970 4.319 2.648 0.000 0.000 0.000 3/16128 30.0 1.264 2.644 1.538 0.000 0.000 0.000 3/16128 40.0 0.931 1.952 1.073 0.000 0.000 0.000 3/16128 50.0 0.741 1.573 0.825 0.000 0.000 0.000 3/16128 60.0 0.620 1.328 0.672 0.000 0.000 0.000 3/16128 70.0 0.538 1.154 0.569 0.000 0.000 0.000 3/16128 80.0 0.478 1.023 0.494 0.000 0.000 0.000 3/16128 90.0 0.432 0.920 0.437 0.000 0.000 0.000 3/16128 100.0 0.395 0.836 0.392 0.000 0.000 0.000 3/16128 110.0 0.365 0.767 0.356 0.000 0.000 0.000 3/16128 120.0 0.339 0.708 0.327 0.000 0.000 0.000 3/16128 130.0 0.318 0.658 0.302 0.000 0.000 0.000 3/16128 140.0 0.299 0.615 0.280 0.000 0.000 0.000 3/16128 150.0 0.282 0.577 0.262 0.000 0.000 0.000 3/16128 160.0 0.267 0.543 0.246 0.000 0.000 0.000 3/16128 170.0 0.253 0.513 0.232 0.000 0.000 0.000 3/16128 180.0 0.241 0.486 0.219 0.000 0.000 0.000 3/16128 190.0 0.230 0.462 0.208 0.000 0.000 0.000 3/16128 200.0 0.220 0.440 0.197 0.000 0.000 0.000 3/16128 210.0 0.210 0.420 0.188 0.000 0.000 0.000 3/16128 220.0 0.202 0.402 0.180 0.000 0.000 0.000 3/16128 230.0 0.194 0.385 0.172 0.000 0.000 0.000 3/16128 240.0 0.186 0.370 0.165 0.000 0.000 0.000 3/16128 250.0 0.180 0.355 0.158 0.000 0.000 0.000 3/16128 260.0 0.173 0.342 0.152 0.000 0.000 0.000 3/16128 270.0 0.167 0.330 0.147 0.000 0.000 0.000 3/16128 280.0 0.162 0.318 0.142 0.000 0.000 0.000 3/16128 290.0 0.157 0.308 0.137 0.000 0.000 0.000 3/16128 300.0 0.152 0.298 0.132 0.000 0.000 0.000 3/16128 310.0 0.147 0.288 0.128 0.000 0.000 0.000 3/16128 320.0 0.143 0.280 0.124 0.000 0.000 0.000 3/16128 330.0 0.139 0.271 0.120 0.000 0.000 0.000 3/16128 340.0 0.135 0.264 0.117 0.000 0.000 0.000 3/16128 350.0 0.131 0.256 0.114 0.000 0.000 0.000 3/16128 360.0 0.128 0.249 0.111 0.000 0.000 0.000 3/16128 370.0 0.125 0.243 0.108 0.000 0.000 0.000 3/16128 380.0 0.121 0.236 0.105 0.000 0.000 0.000 3/16128 390.0 0.118 0.230 0.102 0.000 0.000 0.000 3/16128 400.0 0.116 0.225 0.100 0.000 0.000 0.000 3/16128 410.0 0.113 0.219 0.097 0.000 0.000 0.000 3/16128 420.0 0.110 0.214 0.095 0.000 0.000 0.000 3/16128 430.0 0.108 0.209 0.093 0.000 0.000 0.000 3/16128 440.0 0.105 0.205 0.091 0.000 0.000 0.000 3/16128 450.0 0.103 0.200 0.089 0.000 0.000 0.000 3/16128 460.0 0.101 0.196 0.087 0.000 0.000 0.000 3/16128 470.0 0.099 0.192 0.085 0.000 0.000 0.000 3/16128 480.0 0.097 0.188 0.083 0.000 0.000 0.000 3/16128 490.0 0.095 0.184 0.081 0.000 0.000 0.000 3/16128 500.0 0.093 0.180 0.080 0.000 0.000 0.000 3/16128 510.0 0.091 0.177 0.078 0.000 0.000 0.000 3/16128 520.0 0.090 0.174 0.077 0.000 0.000 0.000 3/16128 530.0 0.088 0.170 0.075 0.000 0.000 0.000 3/16128 540.0 0.086 0.167 0.074 0.000 0.000 0.000 3/16128 550.0 0.085 0.164 0.073 0.000 0.000 0.000 3/16128 560.0 0.083 0.161 0.071 0.000 0.000 0.000 3/16128 570.0 0.082 0.158 0.070 0.000 0.000 0.000 3/16128 580.0 0.081 0.156 0.069 0.000 0.000 0.000 3/16128 590.0 0.079 0.153 0.068 0.000 0.000 0.000 3/16128 600.0 0.078 0.151 0.067 0.000 0.000 0.000 3/16128 610.0 0.077 0.148 0.065 0.000 0.000 0.000 3/16128 620.0 0.076 0.146 0.064 0.000 0.000 0.000 3/16128 630.0 0.074 0.144 0.063 0.000 0.000 0.000 3/16128 640.0 0.073 0.141 0.062 0.000 0.000 0.000 3/16128 650.0 0.072 0.139 0.061 0.000 0.000 0.000 3/16128 660.0 0.071 0.137 0.061 0.000 0.000 0.000 3/16128 670.0 0.070 0.135 0.060 0.000 0.000 0.000 3/16128 680.0 0.069 0.133 0.059 0.000 0.000 0.000 3/16128 690.0 0.068 0.131 0.058 0.000 0.000 0.000 3/16128 700.0 0.067 0.129 0.057 0.000 0.000 0.000 3/16128 710.0 0.066 0.127 0.056 0.000 0.000 0.000 3/16128 720.0 0.065 0.126 0.056 0.000 0.000 0.000 3/16128 730.0 0.064 0.124 0.055 0.000 0.000 0.000 3/16128 740.0 0.063 0.122 0.054 0.000 0.000 0.000 3/16128 750.0 0.063 0.121 0.053 0.000 0.000 0.000 3/16128 760.0 0.062 0.119 0.053 0.000 0.000 0.000 3/16128 770.0 0.061 0.118 0.052 0.000 0.000 0.000 3/16128 780.0 0.060 0.116 0.051 0.000 0.000 0.000 3/16128 790.0 0.059 0.115 0.051 0.000 0.000 0.000 3/16128 800.0 0.059 0.113 0.050 0.000 0.000 0.000 3/16128 810.0 0.058 0.112 0.049 0.000 0.000 0.000 3/16128 820.0 0.057 0.110 0.049 0.000 0.000 0.000 3/16128 830.0 0.057 0.109 0.048 0.000 0.000 0.000 3/16128 840.0 0.056 0.108 0.048 0.000 0.000 0.000 3/16128 850.0 0.055 0.107 0.047 0.000 0.000 0.000 3/16128 860.0 0.055 0.105 0.047 0.000 0.000 0.000 3/16128 870.0 0.054 0.104 0.046 0.000 0.000 0.000 3/16128 880.0 0.053 0.103 0.045 0.000 0.000 0.000 3/16128 890.0 0.053 0.102 0.045 0.000 0.000 0.000 3/16128 900.0 0.052 0.101 0.044 0.000 0.000 0.000 3/16128 910.0 0.052 0.100 0.044 0.000 0.000 0.000 3/16128 920.0 0.051 0.099 0.043 0.000 0.000 0.000 3/16128 930.0 0.051 0.097 0.043 0.000 0.000 0.000 3/16128 940.0 0.050 0.096 0.043 0.000 0.000 0.000 3/16128 950.0 0.050 0.095 0.042 0.000 0.000 0.000 3/16128 960.0 0.049 0.094 0.042 0.000 0.000 0.000 3/16128 970.0 0.049 0.093 0.041 0.000 0.000 0.000 3/16128 980.0 0.048 0.093 0.041 0.000 0.000 0.000 3/16128 990.0 0.048 0.092 0.040 0.000 0.000 0.000 3/16128 1000.0 0.047 0.091 0.040 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m768.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|