----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:44:34]------------------------- 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: [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) Number of symmetry operations in supercell: 162 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.424699910402930 0.000000000000000 0.000000000000000 b -2.212349955201466 3.831902526531668 0.000000000000000 c 0.000000000000000 0.000000000000000 4.967833740000000 Atomic positions (fractional): *1 Sr 0.33333333333333 0.66666666666667 0.00200471253159 87.620 *2 Ga 0.00000000000000 0.00000000000000 0.40254347402154 69.723 *3 Sn 0.66666666666667 0.33333333333333 0.55097623208626 118.710 *4 H 0.00000000000000 0.00000000000000 0.05517258136060 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.424699910402930 0.000000000000000 0.000000000000000 b -2.212349955201466 3.831902526531668 0.000000000000000 c 0.000000000000000 0.000000000000000 4.967833740000000 Atomic positions (fractional): *1 Sr 0.33333333333333 0.66666666666667 0.00200471253159 87.620 > 1 *2 Ga 0.00000000000000 0.00000000000000 0.40254347402154 69.723 > 2 *3 Sn 0.66666666666667 0.33333333333333 0.55097623208626 118.710 > 3 *4 H 0.00000000000000 0.00000000000000 0.05517258136060 1.008 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.274099731208791 0.000000000000000 0.000000000000000 b -6.637049865604398 11.495707579595004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.903501219999999 Atomic positions (fractional): *1 Sr 0.11111111111111 0.22222222222222 0.00066823751053 87.620 > 1 2 Sr 0.44444444444444 0.22222222222222 0.00066823751053 87.620 > 1 3 Sr 0.77777777777778 0.22222222222222 0.00066823751053 87.620 > 1 4 Sr 0.11111111111111 0.55555555555556 0.00066823751053 87.620 > 1 5 Sr 0.44444444444444 0.55555555555556 0.00066823751053 87.620 > 1 6 Sr 0.77777777777778 0.55555555555556 0.00066823751053 87.620 > 1 7 Sr 0.11111111111111 0.88888888888889 0.00066823751053 87.620 > 1 8 Sr 0.44444444444444 0.88888888888889 0.00066823751053 87.620 > 1 9 Sr 0.77777777777778 0.88888888888889 0.00066823751053 87.620 > 1 10 Sr 0.11111111111111 0.22222222222222 0.33400157084386 87.620 > 1 11 Sr 0.44444444444444 0.22222222222222 0.33400157084386 87.620 > 1 12 Sr 0.77777777777778 0.22222222222222 0.33400157084386 87.620 > 1 13 Sr 0.11111111111111 0.55555555555556 0.33400157084386 87.620 > 1 14 Sr 0.44444444444444 0.55555555555556 0.33400157084386 87.620 > 1 15 Sr 0.77777777777778 0.55555555555556 0.33400157084386 87.620 > 1 16 Sr 0.11111111111111 0.88888888888889 0.33400157084386 87.620 > 1 17 Sr 0.44444444444444 0.88888888888889 0.33400157084386 87.620 > 1 18 Sr 0.77777777777778 0.88888888888889 0.33400157084386 87.620 > 1 19 Sr 0.11111111111111 0.22222222222222 0.66733490417720 87.620 > 1 20 Sr 0.44444444444444 0.22222222222222 0.66733490417720 87.620 > 1 21 Sr 0.77777777777778 0.22222222222222 0.66733490417720 87.620 > 1 22 Sr 0.11111111111111 0.55555555555556 0.66733490417720 87.620 > 1 23 Sr 0.44444444444444 0.55555555555556 0.66733490417720 87.620 > 1 24 Sr 0.77777777777778 0.55555555555556 0.66733490417720 87.620 > 1 25 Sr 0.11111111111111 0.88888888888889 0.66733490417720 87.620 > 1 26 Sr 0.44444444444444 0.88888888888889 0.66733490417720 87.620 > 1 27 Sr 0.77777777777778 0.88888888888889 0.66733490417720 87.620 > 1 *28 Ga 0.00000000000000 0.00000000000000 0.13418115800718 69.723 > 2 29 Ga 0.33333333333333 0.00000000000000 0.13418115800718 69.723 > 2 30 Ga 0.66666666666667 0.00000000000000 0.13418115800718 69.723 > 2 31 Ga 0.00000000000000 0.33333333333333 0.13418115800718 69.723 > 2 32 Ga 0.33333333333333 0.33333333333333 0.13418115800718 69.723 > 2 33 Ga 0.66666666666667 0.33333333333333 0.13418115800718 69.723 > 2 34 Ga 0.00000000000000 0.66666666666667 0.13418115800718 69.723 > 2 35 Ga 0.33333333333333 0.66666666666667 0.13418115800718 69.723 > 2 36 Ga 0.66666666666667 0.66666666666667 0.13418115800718 69.723 > 2 37 Ga 0.00000000000000 0.00000000000000 0.46751449134051 69.723 > 2 38 Ga 0.33333333333333 0.00000000000000 0.46751449134051 69.723 > 2 39 Ga 0.66666666666667 0.00000000000000 0.46751449134051 69.723 > 2 40 Ga 0.00000000000000 0.33333333333333 0.46751449134051 69.723 > 2 41 Ga 0.33333333333333 0.33333333333333 0.46751449134051 69.723 > 2 42 Ga 0.66666666666667 0.33333333333333 0.46751449134051 69.723 > 2 43 Ga 0.00000000000000 0.66666666666667 0.46751449134051 69.723 > 2 44 Ga 0.33333333333333 0.66666666666667 0.46751449134051 69.723 > 2 45 Ga 0.66666666666667 0.66666666666667 0.46751449134051 69.723 > 2 46 Ga 0.00000000000000 0.00000000000000 0.80084782467384 69.723 > 2 47 Ga 0.33333333333333 0.00000000000000 0.80084782467384 69.723 > 2 48 Ga 0.66666666666667 0.00000000000000 0.80084782467384 69.723 > 2 49 Ga 0.00000000000000 0.33333333333333 0.80084782467384 69.723 > 2 50 Ga 0.33333333333333 0.33333333333333 0.80084782467384 69.723 > 2 51 Ga 0.66666666666667 0.33333333333333 0.80084782467384 69.723 > 2 52 Ga 0.00000000000000 0.66666666666667 0.80084782467384 69.723 > 2 53 Ga 0.33333333333333 0.66666666666667 0.80084782467384 69.723 > 2 54 Ga 0.66666666666667 0.66666666666667 0.80084782467384 69.723 > 2 *55 Sn 0.22222222222222 0.11111111111111 0.18365874402875 118.710 > 3 56 Sn 0.55555555555556 0.11111111111111 0.18365874402875 118.710 > 3 57 Sn 0.88888888888889 0.11111111111111 0.18365874402875 118.710 > 3 58 Sn 0.22222222222222 0.44444444444444 0.18365874402875 118.710 > 3 59 Sn 0.55555555555556 0.44444444444444 0.18365874402875 118.710 > 3 60 Sn 0.88888888888889 0.44444444444444 0.18365874402875 118.710 > 3 61 Sn 0.22222222222222 0.77777777777778 0.18365874402875 118.710 > 3 62 Sn 0.55555555555556 0.77777777777778 0.18365874402875 118.710 > 3 63 Sn 0.88888888888889 0.77777777777778 0.18365874402875 118.710 > 3 64 Sn 0.22222222222222 0.11111111111111 0.51699207736209 118.710 > 3 65 Sn 0.55555555555556 0.11111111111111 0.51699207736209 118.710 > 3 66 Sn 0.88888888888889 0.11111111111111 0.51699207736209 118.710 > 3 67 Sn 0.22222222222222 0.44444444444444 0.51699207736209 118.710 > 3 68 Sn 0.55555555555556 0.44444444444444 0.51699207736209 118.710 > 3 69 Sn 0.88888888888889 0.44444444444444 0.51699207736209 118.710 > 3 70 Sn 0.22222222222222 0.77777777777778 0.51699207736209 118.710 > 3 71 Sn 0.55555555555556 0.77777777777778 0.51699207736209 118.710 > 3 72 Sn 0.88888888888889 0.77777777777778 0.51699207736209 118.710 > 3 73 Sn 0.22222222222222 0.11111111111111 0.85032541069542 118.710 > 3 74 Sn 0.55555555555556 0.11111111111111 0.85032541069542 118.710 > 3 75 Sn 0.88888888888889 0.11111111111111 0.85032541069542 118.710 > 3 76 Sn 0.22222222222222 0.44444444444444 0.85032541069542 118.710 > 3 77 Sn 0.55555555555556 0.44444444444444 0.85032541069542 118.710 > 3 78 Sn 0.88888888888889 0.44444444444444 0.85032541069542 118.710 > 3 79 Sn 0.22222222222222 0.77777777777778 0.85032541069542 118.710 > 3 80 Sn 0.55555555555556 0.77777777777778 0.85032541069542 118.710 > 3 81 Sn 0.88888888888889 0.77777777777778 0.85032541069542 118.710 > 3 *82 H 0.00000000000000 0.00000000000000 0.01839086045353 1.008 > 4 83 H 0.33333333333333 0.00000000000000 0.01839086045353 1.008 > 4 84 H 0.66666666666667 0.00000000000000 0.01839086045353 1.008 > 4 85 H 0.00000000000000 0.33333333333333 0.01839086045353 1.008 > 4 86 H 0.33333333333333 0.33333333333333 0.01839086045353 1.008 > 4 87 H 0.66666666666667 0.33333333333333 0.01839086045353 1.008 > 4 88 H 0.00000000000000 0.66666666666667 0.01839086045353 1.008 > 4 89 H 0.33333333333333 0.66666666666667 0.01839086045353 1.008 > 4 90 H 0.66666666666667 0.66666666666667 0.01839086045353 1.008 > 4 91 H 0.00000000000000 0.00000000000000 0.35172419378687 1.008 > 4 92 H 0.33333333333333 0.00000000000000 0.35172419378687 1.008 > 4 93 H 0.66666666666667 0.00000000000000 0.35172419378687 1.008 > 4 94 H 0.00000000000000 0.33333333333333 0.35172419378687 1.008 > 4 95 H 0.33333333333333 0.33333333333333 0.35172419378687 1.008 > 4 96 H 0.66666666666667 0.33333333333333 0.35172419378687 1.008 > 4 97 H 0.00000000000000 0.66666666666667 0.35172419378687 1.008 > 4 98 H 0.33333333333333 0.66666666666667 0.35172419378687 1.008 > 4 99 H 0.66666666666667 0.66666666666667 0.35172419378687 1.008 > 4 100 H 0.00000000000000 0.00000000000000 0.68505752712020 1.008 > 4 101 H 0.33333333333333 0.00000000000000 0.68505752712020 1.008 > 4 102 H 0.66666666666667 0.00000000000000 0.68505752712020 1.008 > 4 103 H 0.00000000000000 0.33333333333333 0.68505752712020 1.008 > 4 104 H 0.33333333333333 0.33333333333333 0.68505752712020 1.008 > 4 105 H 0.66666666666667 0.33333333333333 0.68505752712020 1.008 > 4 106 H 0.00000000000000 0.66666666666667 0.68505752712020 1.008 > 4 107 H 0.33333333333333 0.66666666666667 0.68505752712020 1.008 > 4 108 H 0.66666666666667 0.66666666666667 0.68505752712020 1.008 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 54.2163928 0.0000000 0.0000000 0.0000000 54.2163928 0.0000000 0.0000000 0.0000000 15.5034327 -------------------------- Born effective charges -------------------------- 1 Sr 2.3571874 -0.0000000 0.0000000 0.0000000 2.3571874 0.0000000 0.0000000 0.0000000 2.2535280 2 Ga 1.3200319 -0.0000000 0.0000000 0.0000000 1.3200319 0.0000000 0.0000000 0.0000000 0.6615745 3 Sn -2.6222749 0.0000000 0.0000000 0.0000000 -2.6222749 0.0000000 0.0000000 0.0000000 -0.9081712 4 H -1.0549445 -0.0000000 0.0000000 0.0000000 -1.0549445 0.0000000 0.0000000 0.0000000 -2.0069313 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 370 Number of blocks in projector: 332 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (370, 362), data: False |-- (85, 81), data: True |-- (126, 126), data: True |-- (159, 155), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 80 / 80 - Time: 0.220 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.228 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 370 Number of blocks in projector: 332 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (370, 362), data: False |-- (85, 81), data: True |-- (126, 126), data: True |-- (159, 155), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-09 04:44:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:44:38]------------------------- 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): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.424699910402930 0.000000000000000 0.000000000000000 b -2.212349955201466 3.831902526531668 0.000000000000000 c 0.000000000000000 0.000000000000000 4.967833740000000 Atomic positions (fractional): 1 Sr 0.33333333333333 0.66666666666667 0.00200471253159 87.620 2 Ga 0.00000000000000 0.00000000000000 0.40254347402154 69.723 3 Sn 0.66666666666667 0.33333333333333 0.55097623208626 118.710 4 H 0.00000000000000 0.00000000000000 0.05517258136060 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.274099731208791 0.000000000000000 0.000000000000000 b -6.637049865604398 11.495707579595004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.903501219999999 Atomic positions (fractional): 1 Sr 0.11111111111111 0.22222222222222 0.00066823751053 87.620 > 1 2 Sr 0.44444444444444 0.22222222222222 0.00066823751053 87.620 > 1 3 Sr 0.77777777777778 0.22222222222222 0.00066823751053 87.620 > 1 4 Sr 0.11111111111111 0.55555555555556 0.00066823751053 87.620 > 1 5 Sr 0.44444444444444 0.55555555555556 0.00066823751053 87.620 > 1 6 Sr 0.77777777777778 0.55555555555556 0.00066823751053 87.620 > 1 7 Sr 0.11111111111111 0.88888888888889 0.00066823751053 87.620 > 1 8 Sr 0.44444444444444 0.88888888888889 0.00066823751053 87.620 > 1 9 Sr 0.77777777777778 0.88888888888889 0.00066823751053 87.620 > 1 10 Sr 0.11111111111111 0.22222222222222 0.33400157084386 87.620 > 1 11 Sr 0.44444444444444 0.22222222222222 0.33400157084386 87.620 > 1 12 Sr 0.77777777777778 0.22222222222222 0.33400157084386 87.620 > 1 13 Sr 0.11111111111111 0.55555555555556 0.33400157084386 87.620 > 1 14 Sr 0.44444444444444 0.55555555555556 0.33400157084386 87.620 > 1 15 Sr 0.77777777777778 0.55555555555556 0.33400157084386 87.620 > 1 16 Sr 0.11111111111111 0.88888888888889 0.33400157084386 87.620 > 1 17 Sr 0.44444444444444 0.88888888888889 0.33400157084386 87.620 > 1 18 Sr 0.77777777777778 0.88888888888889 0.33400157084386 87.620 > 1 19 Sr 0.11111111111111 0.22222222222222 0.66733490417720 87.620 > 1 20 Sr 0.44444444444444 0.22222222222222 0.66733490417720 87.620 > 1 21 Sr 0.77777777777778 0.22222222222222 0.66733490417720 87.620 > 1 22 Sr 0.11111111111111 0.55555555555556 0.66733490417720 87.620 > 1 23 Sr 0.44444444444444 0.55555555555556 0.66733490417720 87.620 > 1 24 Sr 0.77777777777778 0.55555555555556 0.66733490417720 87.620 > 1 25 Sr 0.11111111111111 0.88888888888889 0.66733490417720 87.620 > 1 26 Sr 0.44444444444444 0.88888888888889 0.66733490417720 87.620 > 1 27 Sr 0.77777777777778 0.88888888888889 0.66733490417720 87.620 > 1 28 Ga 0.00000000000000 0.00000000000000 0.13418115800718 69.723 > 28 29 Ga 0.33333333333333 0.00000000000000 0.13418115800718 69.723 > 28 30 Ga 0.66666666666667 0.00000000000000 0.13418115800718 69.723 > 28 31 Ga 0.00000000000000 0.33333333333333 0.13418115800718 69.723 > 28 32 Ga 0.33333333333333 0.33333333333333 0.13418115800718 69.723 > 28 33 Ga 0.66666666666667 0.33333333333333 0.13418115800718 69.723 > 28 34 Ga 0.00000000000000 0.66666666666667 0.13418115800718 69.723 > 28 35 Ga 0.33333333333333 0.66666666666667 0.13418115800718 69.723 > 28 36 Ga 0.66666666666667 0.66666666666667 0.13418115800718 69.723 > 28 37 Ga 0.00000000000000 0.00000000000000 0.46751449134051 69.723 > 28 38 Ga 0.33333333333333 0.00000000000000 0.46751449134051 69.723 > 28 39 Ga 0.66666666666667 0.00000000000000 0.46751449134051 69.723 > 28 40 Ga 0.00000000000000 0.33333333333333 0.46751449134051 69.723 > 28 41 Ga 0.33333333333333 0.33333333333333 0.46751449134051 69.723 > 28 42 Ga 0.66666666666667 0.33333333333333 0.46751449134051 69.723 > 28 43 Ga 0.00000000000000 0.66666666666667 0.46751449134051 69.723 > 28 44 Ga 0.33333333333333 0.66666666666667 0.46751449134051 69.723 > 28 45 Ga 0.66666666666667 0.66666666666667 0.46751449134051 69.723 > 28 46 Ga 0.00000000000000 0.00000000000000 0.80084782467384 69.723 > 28 47 Ga 0.33333333333333 0.00000000000000 0.80084782467384 69.723 > 28 48 Ga 0.66666666666667 0.00000000000000 0.80084782467384 69.723 > 28 49 Ga 0.00000000000000 0.33333333333333 0.80084782467384 69.723 > 28 50 Ga 0.33333333333333 0.33333333333333 0.80084782467384 69.723 > 28 51 Ga 0.66666666666667 0.33333333333333 0.80084782467384 69.723 > 28 52 Ga 0.00000000000000 0.66666666666667 0.80084782467384 69.723 > 28 53 Ga 0.33333333333333 0.66666666666667 0.80084782467384 69.723 > 28 54 Ga 0.66666666666667 0.66666666666667 0.80084782467384 69.723 > 28 55 Sn 0.22222222222222 0.11111111111111 0.18365874402875 118.710 > 55 56 Sn 0.55555555555556 0.11111111111111 0.18365874402875 118.710 > 55 57 Sn 0.88888888888889 0.11111111111111 0.18365874402875 118.710 > 55 58 Sn 0.22222222222222 0.44444444444444 0.18365874402875 118.710 > 55 59 Sn 0.55555555555556 0.44444444444444 0.18365874402875 118.710 > 55 60 Sn 0.88888888888889 0.44444444444444 0.18365874402875 118.710 > 55 61 Sn 0.22222222222222 0.77777777777778 0.18365874402875 118.710 > 55 62 Sn 0.55555555555556 0.77777777777778 0.18365874402875 118.710 > 55 63 Sn 0.88888888888889 0.77777777777778 0.18365874402875 118.710 > 55 64 Sn 0.22222222222222 0.11111111111111 0.51699207736209 118.710 > 55 65 Sn 0.55555555555556 0.11111111111111 0.51699207736209 118.710 > 55 66 Sn 0.88888888888889 0.11111111111111 0.51699207736209 118.710 > 55 67 Sn 0.22222222222222 0.44444444444444 0.51699207736209 118.710 > 55 68 Sn 0.55555555555556 0.44444444444444 0.51699207736209 118.710 > 55 69 Sn 0.88888888888889 0.44444444444444 0.51699207736209 118.710 > 55 70 Sn 0.22222222222222 0.77777777777778 0.51699207736209 118.710 > 55 71 Sn 0.55555555555556 0.77777777777778 0.51699207736209 118.710 > 55 72 Sn 0.88888888888889 0.77777777777778 0.51699207736209 118.710 > 55 73 Sn 0.22222222222222 0.11111111111111 0.85032541069542 118.710 > 55 74 Sn 0.55555555555556 0.11111111111111 0.85032541069542 118.710 > 55 75 Sn 0.88888888888889 0.11111111111111 0.85032541069542 118.710 > 55 76 Sn 0.22222222222222 0.44444444444444 0.85032541069542 118.710 > 55 77 Sn 0.55555555555556 0.44444444444444 0.85032541069542 118.710 > 55 78 Sn 0.88888888888889 0.44444444444444 0.85032541069542 118.710 > 55 79 Sn 0.22222222222222 0.77777777777778 0.85032541069542 118.710 > 55 80 Sn 0.55555555555556 0.77777777777778 0.85032541069542 118.710 > 55 81 Sn 0.88888888888889 0.77777777777778 0.85032541069542 118.710 > 55 82 H 0.00000000000000 0.00000000000000 0.01839086045353 1.008 > 82 83 H 0.33333333333333 0.00000000000000 0.01839086045353 1.008 > 82 84 H 0.66666666666667 0.00000000000000 0.01839086045353 1.008 > 82 85 H 0.00000000000000 0.33333333333333 0.01839086045353 1.008 > 82 86 H 0.33333333333333 0.33333333333333 0.01839086045353 1.008 > 82 87 H 0.66666666666667 0.33333333333333 0.01839086045353 1.008 > 82 88 H 0.00000000000000 0.66666666666667 0.01839086045353 1.008 > 82 89 H 0.33333333333333 0.66666666666667 0.01839086045353 1.008 > 82 90 H 0.66666666666667 0.66666666666667 0.01839086045353 1.008 > 82 91 H 0.00000000000000 0.00000000000000 0.35172419378687 1.008 > 82 92 H 0.33333333333333 0.00000000000000 0.35172419378687 1.008 > 82 93 H 0.66666666666667 0.00000000000000 0.35172419378687 1.008 > 82 94 H 0.00000000000000 0.33333333333333 0.35172419378687 1.008 > 82 95 H 0.33333333333333 0.33333333333333 0.35172419378687 1.008 > 82 96 H 0.66666666666667 0.33333333333333 0.35172419378687 1.008 > 82 97 H 0.00000000000000 0.66666666666667 0.35172419378687 1.008 > 82 98 H 0.33333333333333 0.66666666666667 0.35172419378687 1.008 > 82 99 H 0.66666666666667 0.66666666666667 0.35172419378687 1.008 > 82 100 H 0.00000000000000 0.00000000000000 0.68505752712020 1.008 > 82 101 H 0.33333333333333 0.00000000000000 0.68505752712020 1.008 > 82 102 H 0.66666666666667 0.00000000000000 0.68505752712020 1.008 > 82 103 H 0.00000000000000 0.33333333333333 0.68505752712020 1.008 > 82 104 H 0.33333333333333 0.33333333333333 0.68505752712020 1.008 > 82 105 H 0.66666666666667 0.33333333333333 0.68505752712020 1.008 > 82 106 H 0.00000000000000 0.66666666666667 0.68505752712020 1.008 > 82 107 H 0.33333333333333 0.66666666666667 0.68505752712020 1.008 > 82 108 H 0.66666666666667 0.66666666666667 0.68505752712020 1.008 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 54.2163928 0.0000000 0.0000000 0.0000000 54.2163928 0.0000000 0.0000000 0.0000000 15.5034327 -------------------------- Born effective charges -------------------------- 1 Sr 2.3571874 -0.0000000 0.0000000 0.0000000 2.3571874 0.0000000 0.0000000 0.0000000 2.2535280 2 Ga 1.3200319 -0.0000000 0.0000000 0.0000000 1.3200319 0.0000000 0.0000000 0.0000000 0.6615745 3 Sn -2.6222749 0.0000000 0.0000000 0.0000000 -2.6222749 0.0000000 0.0000000 0.0000000 -0.9081712 4 H -1.0549445 -0.0000000 0.0000000 0.0000000 -1.0549445 0.0000000 0.0000000 0.0000000 -2.0069313 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 82, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-09 04:44:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:44:45]------------------------- 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): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.424699910402930 0.000000000000000 0.000000000000000 b -2.212349955201466 3.831902526531668 0.000000000000000 c 0.000000000000000 0.000000000000000 4.967833740000000 Atomic positions (fractional): 1 Sr 0.33333333333333 0.66666666666667 0.00200471253159 87.620 2 Ga 0.00000000000000 0.00000000000000 0.40254347402154 69.723 3 Sn 0.66666666666667 0.33333333333333 0.55097623208626 118.710 4 H 0.00000000000000 0.00000000000000 0.05517258136060 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.274099731208791 0.000000000000000 0.000000000000000 b -6.637049865604398 11.495707579595004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.903501219999999 Atomic positions (fractional): 1 Sr 0.11111111111111 0.22222222222222 0.00066823751053 87.620 > 1 2 Sr 0.44444444444444 0.22222222222222 0.00066823751053 87.620 > 1 3 Sr 0.77777777777778 0.22222222222222 0.00066823751053 87.620 > 1 4 Sr 0.11111111111111 0.55555555555556 0.00066823751053 87.620 > 1 5 Sr 0.44444444444444 0.55555555555556 0.00066823751053 87.620 > 1 6 Sr 0.77777777777778 0.55555555555556 0.00066823751053 87.620 > 1 7 Sr 0.11111111111111 0.88888888888889 0.00066823751053 87.620 > 1 8 Sr 0.44444444444444 0.88888888888889 0.00066823751053 87.620 > 1 9 Sr 0.77777777777778 0.88888888888889 0.00066823751053 87.620 > 1 10 Sr 0.11111111111111 0.22222222222222 0.33400157084386 87.620 > 1 11 Sr 0.44444444444444 0.22222222222222 0.33400157084386 87.620 > 1 12 Sr 0.77777777777778 0.22222222222222 0.33400157084386 87.620 > 1 13 Sr 0.11111111111111 0.55555555555556 0.33400157084386 87.620 > 1 14 Sr 0.44444444444444 0.55555555555556 0.33400157084386 87.620 > 1 15 Sr 0.77777777777778 0.55555555555556 0.33400157084386 87.620 > 1 16 Sr 0.11111111111111 0.88888888888889 0.33400157084386 87.620 > 1 17 Sr 0.44444444444444 0.88888888888889 0.33400157084386 87.620 > 1 18 Sr 0.77777777777778 0.88888888888889 0.33400157084386 87.620 > 1 19 Sr 0.11111111111111 0.22222222222222 0.66733490417720 87.620 > 1 20 Sr 0.44444444444444 0.22222222222222 0.66733490417720 87.620 > 1 21 Sr 0.77777777777778 0.22222222222222 0.66733490417720 87.620 > 1 22 Sr 0.11111111111111 0.55555555555556 0.66733490417720 87.620 > 1 23 Sr 0.44444444444444 0.55555555555556 0.66733490417720 87.620 > 1 24 Sr 0.77777777777778 0.55555555555556 0.66733490417720 87.620 > 1 25 Sr 0.11111111111111 0.88888888888889 0.66733490417720 87.620 > 1 26 Sr 0.44444444444444 0.88888888888889 0.66733490417720 87.620 > 1 27 Sr 0.77777777777778 0.88888888888889 0.66733490417720 87.620 > 1 28 Ga 0.00000000000000 0.00000000000000 0.13418115800718 69.723 > 28 29 Ga 0.33333333333333 0.00000000000000 0.13418115800718 69.723 > 28 30 Ga 0.66666666666667 0.00000000000000 0.13418115800718 69.723 > 28 31 Ga 0.00000000000000 0.33333333333333 0.13418115800718 69.723 > 28 32 Ga 0.33333333333333 0.33333333333333 0.13418115800718 69.723 > 28 33 Ga 0.66666666666667 0.33333333333333 0.13418115800718 69.723 > 28 34 Ga 0.00000000000000 0.66666666666667 0.13418115800718 69.723 > 28 35 Ga 0.33333333333333 0.66666666666667 0.13418115800718 69.723 > 28 36 Ga 0.66666666666667 0.66666666666667 0.13418115800718 69.723 > 28 37 Ga 0.00000000000000 0.00000000000000 0.46751449134051 69.723 > 28 38 Ga 0.33333333333333 0.00000000000000 0.46751449134051 69.723 > 28 39 Ga 0.66666666666667 0.00000000000000 0.46751449134051 69.723 > 28 40 Ga 0.00000000000000 0.33333333333333 0.46751449134051 69.723 > 28 41 Ga 0.33333333333333 0.33333333333333 0.46751449134051 69.723 > 28 42 Ga 0.66666666666667 0.33333333333333 0.46751449134051 69.723 > 28 43 Ga 0.00000000000000 0.66666666666667 0.46751449134051 69.723 > 28 44 Ga 0.33333333333333 0.66666666666667 0.46751449134051 69.723 > 28 45 Ga 0.66666666666667 0.66666666666667 0.46751449134051 69.723 > 28 46 Ga 0.00000000000000 0.00000000000000 0.80084782467384 69.723 > 28 47 Ga 0.33333333333333 0.00000000000000 0.80084782467384 69.723 > 28 48 Ga 0.66666666666667 0.00000000000000 0.80084782467384 69.723 > 28 49 Ga 0.00000000000000 0.33333333333333 0.80084782467384 69.723 > 28 50 Ga 0.33333333333333 0.33333333333333 0.80084782467384 69.723 > 28 51 Ga 0.66666666666667 0.33333333333333 0.80084782467384 69.723 > 28 52 Ga 0.00000000000000 0.66666666666667 0.80084782467384 69.723 > 28 53 Ga 0.33333333333333 0.66666666666667 0.80084782467384 69.723 > 28 54 Ga 0.66666666666667 0.66666666666667 0.80084782467384 69.723 > 28 55 Sn 0.22222222222222 0.11111111111111 0.18365874402875 118.710 > 55 56 Sn 0.55555555555556 0.11111111111111 0.18365874402875 118.710 > 55 57 Sn 0.88888888888889 0.11111111111111 0.18365874402875 118.710 > 55 58 Sn 0.22222222222222 0.44444444444444 0.18365874402875 118.710 > 55 59 Sn 0.55555555555556 0.44444444444444 0.18365874402875 118.710 > 55 60 Sn 0.88888888888889 0.44444444444444 0.18365874402875 118.710 > 55 61 Sn 0.22222222222222 0.77777777777778 0.18365874402875 118.710 > 55 62 Sn 0.55555555555556 0.77777777777778 0.18365874402875 118.710 > 55 63 Sn 0.88888888888889 0.77777777777778 0.18365874402875 118.710 > 55 64 Sn 0.22222222222222 0.11111111111111 0.51699207736209 118.710 > 55 65 Sn 0.55555555555556 0.11111111111111 0.51699207736209 118.710 > 55 66 Sn 0.88888888888889 0.11111111111111 0.51699207736209 118.710 > 55 67 Sn 0.22222222222222 0.44444444444444 0.51699207736209 118.710 > 55 68 Sn 0.55555555555556 0.44444444444444 0.51699207736209 118.710 > 55 69 Sn 0.88888888888889 0.44444444444444 0.51699207736209 118.710 > 55 70 Sn 0.22222222222222 0.77777777777778 0.51699207736209 118.710 > 55 71 Sn 0.55555555555556 0.77777777777778 0.51699207736209 118.710 > 55 72 Sn 0.88888888888889 0.77777777777778 0.51699207736209 118.710 > 55 73 Sn 0.22222222222222 0.11111111111111 0.85032541069542 118.710 > 55 74 Sn 0.55555555555556 0.11111111111111 0.85032541069542 118.710 > 55 75 Sn 0.88888888888889 0.11111111111111 0.85032541069542 118.710 > 55 76 Sn 0.22222222222222 0.44444444444444 0.85032541069542 118.710 > 55 77 Sn 0.55555555555556 0.44444444444444 0.85032541069542 118.710 > 55 78 Sn 0.88888888888889 0.44444444444444 0.85032541069542 118.710 > 55 79 Sn 0.22222222222222 0.77777777777778 0.85032541069542 118.710 > 55 80 Sn 0.55555555555556 0.77777777777778 0.85032541069542 118.710 > 55 81 Sn 0.88888888888889 0.77777777777778 0.85032541069542 118.710 > 55 82 H 0.00000000000000 0.00000000000000 0.01839086045353 1.008 > 82 83 H 0.33333333333333 0.00000000000000 0.01839086045353 1.008 > 82 84 H 0.66666666666667 0.00000000000000 0.01839086045353 1.008 > 82 85 H 0.00000000000000 0.33333333333333 0.01839086045353 1.008 > 82 86 H 0.33333333333333 0.33333333333333 0.01839086045353 1.008 > 82 87 H 0.66666666666667 0.33333333333333 0.01839086045353 1.008 > 82 88 H 0.00000000000000 0.66666666666667 0.01839086045353 1.008 > 82 89 H 0.33333333333333 0.66666666666667 0.01839086045353 1.008 > 82 90 H 0.66666666666667 0.66666666666667 0.01839086045353 1.008 > 82 91 H 0.00000000000000 0.00000000000000 0.35172419378687 1.008 > 82 92 H 0.33333333333333 0.00000000000000 0.35172419378687 1.008 > 82 93 H 0.66666666666667 0.00000000000000 0.35172419378687 1.008 > 82 94 H 0.00000000000000 0.33333333333333 0.35172419378687 1.008 > 82 95 H 0.33333333333333 0.33333333333333 0.35172419378687 1.008 > 82 96 H 0.66666666666667 0.33333333333333 0.35172419378687 1.008 > 82 97 H 0.00000000000000 0.66666666666667 0.35172419378687 1.008 > 82 98 H 0.33333333333333 0.66666666666667 0.35172419378687 1.008 > 82 99 H 0.66666666666667 0.66666666666667 0.35172419378687 1.008 > 82 100 H 0.00000000000000 0.00000000000000 0.68505752712020 1.008 > 82 101 H 0.33333333333333 0.00000000000000 0.68505752712020 1.008 > 82 102 H 0.66666666666667 0.00000000000000 0.68505752712020 1.008 > 82 103 H 0.00000000000000 0.33333333333333 0.68505752712020 1.008 > 82 104 H 0.33333333333333 0.33333333333333 0.68505752712020 1.008 > 82 105 H 0.66666666666667 0.33333333333333 0.68505752712020 1.008 > 82 106 H 0.00000000000000 0.66666666666667 0.68505752712020 1.008 > 82 107 H 0.33333333333333 0.66666666666667 0.68505752712020 1.008 > 82 108 H 0.66666666666667 0.66666666666667 0.68505752712020 1.008 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 54.2163928 0.0000000 0.0000000 0.0000000 54.2163928 0.0000000 0.0000000 0.0000000 15.5034327 -------------------------- Born effective charges -------------------------- 1 Sr 2.3571874 -0.0000000 0.0000000 0.0000000 2.3571874 0.0000000 0.0000000 0.0000000 2.2535280 2 Ga 1.3200319 -0.0000000 0.0000000 0.0000000 1.3200319 0.0000000 0.0000000 0.0000000 0.6615745 3 Sn -2.6222749 0.0000000 0.0000000 0.0000000 -2.6222749 0.0000000 0.0000000 0.0000000 -0.9081712 4 H -1.0549445 -0.0000000 0.0000000 0.0000000 -1.0549445 0.0000000 0.0000000 0.0000000 -2.0069313 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 13 13 10 ] 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: 0.95, Number of G-points: 303, Lambda: 0.63 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/182) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 182 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 3.302 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 -0.000 -0.000) 0.000 4.143 ( 0.000 -0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 -0.000) 0.000 20.895 ( 0.000 0.000 -0.000) 0.000 20.895 ( 0.000 0.000 -0.000) 0.000 36.000 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/182) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 21.178 12.227 -6.674) 25.349 0.503 ( 21.210 12.246 -9.464) 26.257 0.920 ( 38.953 22.489 8.552) 45.784 3.291 ( -0.981 -0.566 2.609) 2.845 3.298 ( -7.629 -4.404 -1.946) 9.021 3.629 ( -2.193 -1.266 -0.226) 2.542 4.204 ( 4.822 2.784 -0.310) 5.577 6.454 ( -1.003 -0.579 -0.456) 1.244 6.513 ( -0.239 -0.138 0.435) 0.515 20.935 ( 3.218 1.858 1.210) 3.908 21.307 ( 12.760 7.367 -1.452) 14.806 36.010 ( 0.997 0.576 -0.054) 1.153 ======================= Grid point 2 (3/182) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 19.838 11.454 -7.046) 23.966 0.973 ( 19.139 11.050 -9.926) 24.227 1.795 ( 36.078 20.830 8.168) 42.452 3.072 ( -11.130 -6.426 -4.077) 13.483 3.253 ( -2.455 -1.417 4.971) 5.723 3.555 ( -4.097 -2.366 1.399) 4.934 4.343 ( 6.825 3.941 -1.267) 7.982 6.420 ( -1.912 -1.104 -0.794) 2.347 6.495 ( -1.592 -0.919 0.606) 1.935 21.024 ( 3.870 2.234 1.408) 4.685 21.703 ( 20.231 11.681 -3.197) 23.579 36.055 ( 3.111 1.796 -0.335) 3.608 ======================= Grid point 3 (4/182) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 16.064 9.274 -10.474) 21.301 1.406 ( 18.000 10.393 -7.641) 22.145 2.514 ( 17.818 10.287 2.102) 20.682 2.867 ( 1.616 0.933 -0.303) 1.891 3.174 ( -4.328 -2.499 6.883) 8.506 3.442 ( -5.579 -3.221 3.684) 7.422 4.512 ( 7.619 4.399 -1.994) 9.021 6.368 ( -2.529 -1.460 -0.933) 3.065 6.429 ( -4.197 -2.423 0.390) 4.862 21.092 ( 1.592 0.919 0.462) 1.895 22.190 ( 20.653 11.924 -4.895) 24.345 36.157 ( 5.559 3.210 -0.814) 6.471 ======================= Grid point 4 (5/182) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 12.399 7.159 -10.630) 17.832 1.796 ( 15.399 8.891 -8.325) 19.634 2.422 ( -10.736 -6.198 -7.725) 14.607 3.055 ( -5.798 -3.347 8.061) 10.479 3.253 ( 0.395 0.228 9.258) 9.269 3.393 ( 17.809 10.282 4.409) 21.032 4.697 ( 8.446 4.876 -1.912) 9.938 6.296 ( -7.296 -4.212 -0.148) 8.426 6.307 ( -2.578 -1.488 -0.848) 3.095 21.091 ( -1.568 -0.905 -0.795) 1.977 22.621 ( 15.949 9.208 -5.631) 19.258 36.302 ( 6.589 3.804 -1.176) 7.699 ======================= Grid point 5 (6/182) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 8.321 4.804 -9.282) 13.359 2.059 ( 2.295 1.325 -6.954) 7.441 2.256 ( 1.972 1.139 -8.271) 8.579 2.918 ( -5.635 -3.253 7.662) 10.052 3.104 ( -7.804 -4.506 8.641) 12.485 3.862 ( 16.457 9.501 4.298) 19.482 4.910 ( 9.939 5.738 -0.762) 11.502 6.098 ( -9.457 -5.460 -0.741) 10.945 6.254 ( -1.922 -1.109 -0.578) 2.293 21.033 ( -2.927 -1.690 -1.292) 3.618 22.915 ( 9.348 5.397 -4.592) 11.730 36.444 ( 5.275 3.046 -1.073) 6.185 ======================= Grid point 6 (7/182) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -2.961 -1.710 -2.471) 4.219 2.091 ( 3.177 1.834 -4.192) 5.570 2.434 ( 6.836 3.947 -5.880) 9.843 2.817 ( -2.580 -1.489 3.627) 4.694 2.936 ( -5.484 -3.166 5.829) 8.607 4.114 ( 5.302 3.061 1.394) 6.279 5.125 ( 6.843 3.951 0.256) 7.906 5.896 ( -6.334 -3.657 -0.662) 7.344 6.222 ( -0.708 -0.409 -0.202) 0.842 20.978 ( -1.430 -0.826 -0.616) 1.763 23.057 ( 2.983 1.722 -1.780) 3.877 36.531 ( 2.003 1.157 -0.435) 2.354 ======================= Grid point 14 (8/182) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 9.521 16.490 0.000) 19.041 1.004 ( 14.158 24.523 0.000) 28.316 1.546 ( 20.882 36.169 0.000) 41.764 3.148 ( -5.824 -10.088 0.000) 11.649 3.250 ( -2.087 -3.614 0.000) 4.174 3.590 ( -1.272 -2.203 0.000) 2.544 4.299 ( 3.541 6.133 0.000) 7.081 6.432 ( -0.931 -1.613 0.000) 1.863 6.502 ( -0.677 -1.172 0.000) 1.353 21.005 ( 2.613 4.526 0.000) 5.226 21.575 ( 10.577 18.320 0.000) 21.154 36.038 ( 1.413 2.448 0.000) 2.826 ======================= Grid point 15 (9/182) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 16.187 8.868 -4.559) 19.012 1.465 ( 10.205 25.121 -5.628) 27.692 2.272 ( 24.614 24.631 4.171) 35.070 2.923 ( -7.856 -7.451 -2.836) 11.193 3.151 ( -2.232 -8.265 3.881) 9.400 3.540 ( -3.913 0.835 1.714) 4.353 4.437 ( 5.683 5.107 -1.034) 7.710 6.390 ( -1.860 -1.916 -0.516) 2.719 6.457 ( -2.345 -3.020 0.301) 3.835 21.091 ( 1.728 3.960 0.546) 4.355 21.995 ( 16.257 16.204 -2.414) 23.080 36.114 ( 3.608 4.184 -0.344) 5.535 ======================= Grid point 16 (10/182) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 16.692 4.012 -6.793) 18.462 1.860 ( 6.843 23.540 -7.751) 25.711 2.528 ( -7.823 -6.065 -5.842) 11.494 3.011 ( -1.167 -10.273 6.457) 12.190 3.082 ( 21.150 15.750 6.139) 27.075 3.467 ( -7.222 4.239 3.992) 9.277 4.596 ( 7.489 3.838 -1.731) 8.591 6.328 ( -2.883 -3.160 -0.617) 4.321 6.357 ( -4.364 -4.272 0.011) 6.107 21.127 ( -1.414 2.321 -0.135) 2.721 22.419 ( 16.484 9.909 -4.245) 19.696 36.243 ( 5.361 5.257 -0.802) 7.551 ======================= Grid point 17 (11/182) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 14.782 0.585 -7.979) 16.808 2.146 ( 0.609 13.847 -7.722) 15.866 2.311 ( -6.270 -2.106 -6.383) 9.192 2.872 ( -1.243 -9.671 5.965) 11.431 3.327 ( -10.457 6.187 8.023) 14.560 3.649 ( 19.313 12.216 4.596) 23.310 4.780 ( 9.724 3.313 -1.403) 10.368 6.173 ( -7.105 -7.943 -0.426) 10.666 6.279 ( -2.374 -1.488 -0.597) 2.864 21.093 ( -4.045 1.023 -0.922) 4.273 22.743 ( 13.406 2.266 -4.579) 14.347 36.391 ( 5.299 4.904 -1.004) 7.289 ======================= Grid point 18 (12/182) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 9.071 -2.023 -6.295) 11.225 2.070 ( -4.294 -2.088 -6.082) 7.732 2.367 ( 2.303 1.037 -0.360) 2.552 2.823 ( 0.312 3.676 -0.903) 3.798 3.178 ( -13.659 7.427 8.487) 17.713 4.008 ( 11.082 4.706 2.653) 12.328 4.999 ( 11.018 2.945 -0.146) 11.406 5.955 ( -7.359 -8.550 -0.765) 11.307 6.234 ( -1.334 -0.916 -0.353) 1.656 21.028 ( -4.023 1.214 -0.880) 4.293 22.930 ( 9.291 -4.186 -2.980) 10.617 36.508 ( 3.088 3.236 -0.701) 4.527 ======================= Grid point 19 (13/182) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 0.684 -1.186 -0.000) 1.369 2.072 ( 1.638 -2.837 0.000) 3.276 2.370 ( 4.919 -8.520 -0.000) 9.838 2.896 ( -5.576 9.658 0.000) 11.152 3.056 ( -6.901 11.953 -0.000) 13.802 4.126 ( 1.092 -1.891 0.000) 2.184 5.139 ( 1.664 -2.883 0.000) 3.329 5.822 ( 1.905 -3.300 -0.000) 3.811 6.217 ( 0.076 -0.131 -0.000) 0.151 20.997 ( -1.561 2.704 0.000) 3.122 22.988 ( 4.766 -8.255 0.000) 9.533 36.553 ( -0.557 0.963 0.000) 1.113 ======================= Grid point 29 (14/182) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 7.125 12.341 0.000) 14.250 1.935 ( 12.101 20.960 0.000) 24.203 2.561 ( -2.000 -3.464 0.000) 4.000 2.959 ( 1.073 1.858 0.000) 2.146 2.972 ( 4.468 7.738 0.000) 8.935 3.562 ( 0.453 0.784 0.000) 0.905 4.544 ( 3.203 5.548 0.000) 6.406 6.338 ( -2.190 -3.794 0.000) 4.381 6.372 ( -2.867 -4.967 0.000) 5.735 21.158 ( 1.280 2.218 0.000) 2.561 22.313 ( 8.479 14.685 0.000) 16.957 36.222 ( 3.701 6.410 0.000) 7.401 ======================= Grid point 30 (15/182) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 9.722 7.011 -3.175) 12.399 2.253 ( 1.918 9.826 -3.601) 10.640 2.391 ( -5.620 -4.294 -2.497) 7.501 2.819 ( -1.085 -4.375 1.853) 4.874 3.412 ( 12.942 14.258 4.210) 19.711 3.574 ( -0.532 6.801 1.955) 7.096 4.666 ( 6.063 3.325 -0.910) 6.975 6.197 ( -5.756 -8.932 -0.133) 10.627 6.299 ( -1.981 -2.350 -0.245) 3.083 21.170 ( -2.154 1.650 -0.211) 2.722 22.561 ( 8.962 3.907 -2.047) 9.988 36.361 ( 4.522 6.306 -0.412) 7.770 ======================= Grid point 31 (16/182) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 9.615 2.848 -4.999) 11.205 2.137 ( -6.753 -5.361 -5.980) 10.493 2.344 ( -2.045 -6.056 4.979) 8.102 2.899 ( 2.472 14.574 -4.604) 15.483 3.463 ( -9.034 7.028 6.601) 13.212 3.850 ( 12.713 7.413 2.524) 14.932 4.831 ( 9.931 1.992 -0.724) 10.155 5.982 ( -7.079 -10.814 -0.423) 12.932 6.247 ( -1.564 -1.671 -0.289) 2.307 21.128 ( -4.495 2.418 -0.472) 5.125 22.703 ( 8.817 -6.032 -2.465) 10.964 36.491 ( 3.526 4.842 -0.532) 6.013 ======================= Grid point 32 (17/182) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 4.879 -0.511 -3.007) 5.754 2.025 ( -0.564 -2.003 -4.332) 4.806 2.225 ( -0.062 -10.181 5.355) 11.504 3.096 ( -0.857 17.944 -6.085) 18.967 3.351 ( -12.239 9.582 6.319) 16.779 4.047 ( 5.958 -0.768 0.958) 6.083 5.019 ( 8.783 -1.102 0.033) 8.852 5.774 ( -3.382 -8.796 -0.399) 9.432 6.216 ( -0.450 -0.889 -0.120) 1.003 21.083 ( -4.005 4.187 -0.253) 5.799 22.758 ( 8.370 -12.065 -1.082) 14.724 36.568 ( 0.835 2.657 -0.241) 2.795 ======================= Grid point 43 (18/182) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 4.251 7.363 0.000) 8.502 2.174 ( -4.528 -7.843 0.000) 9.056 2.326 ( -4.453 -7.713 0.000) 8.906 2.967 ( 8.696 15.061 0.000) 17.391 3.578 ( 1.983 3.435 0.000) 3.966 3.772 ( 6.294 10.901 0.000) 12.587 4.744 ( 2.803 4.855 0.000) 5.606 5.988 ( -6.668 -11.549 0.000) 13.335 6.252 ( -1.276 -2.211 0.000) 2.553 21.189 ( 0.190 0.329 0.000) 0.380 22.581 ( -0.858 -1.485 0.000) 1.715 36.484 ( 3.262 5.651 0.000) 6.525 ======================= Grid point 44 (19/182) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 5.098 3.536 -2.077) 6.543 2.038 ( -3.426 -4.143 -3.003) 6.158 2.159 ( -3.441 -9.503 4.126) 10.916 3.261 ( 4.205 18.205 -3.723) 19.051 3.597 ( -5.015 6.001 3.876) 8.729 3.938 ( 5.264 1.265 0.497) 5.437 4.867 ( 6.981 1.721 -0.160) 7.191 5.757 ( -5.887 -10.893 -0.194) 12.384 6.215 ( -0.800 -1.430 -0.070) 1.640 21.189 ( -2.272 3.539 -0.078) 4.206 22.530 ( 2.616 -10.068 -0.678) 10.424 36.577 ( 1.801 3.522 -0.136) 3.958 ======================= Grid point 45 (20/182) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 0.184 -0.318 -0.000) 0.367 1.993 ( 0.712 -1.234 0.000) 1.425 2.056 ( 3.314 -5.741 -0.000) 6.629 3.423 ( -7.472 12.941 0.000) 14.943 3.553 ( -5.771 9.995 -0.000) 11.541 3.987 ( 2.688 -4.655 0.000) 5.375 4.957 ( 2.540 -4.400 -0.000) 5.080 5.631 ( 2.805 -4.858 0.000) 5.610 6.200 ( 0.345 -0.597 -0.000) 0.689 21.186 ( -3.154 5.464 0.000) 6.309 22.498 ( 6.986 -12.100 0.000) 13.972 36.611 ( -0.856 1.481 -0.000) 1.711 ======================= Grid point 58 (21/182) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 2.026 3.510 0.000) 4.053 1.977 ( -1.105 -1.914 0.000) 2.211 2.005 ( -3.089 -5.351 0.000) 6.179 3.565 ( 6.127 10.612 0.000) 12.254 3.681 ( 0.869 1.506 0.000) 1.739 3.914 ( -1.418 -2.456 0.000) 2.837 4.899 ( 0.644 1.116 0.000) 1.289 5.584 ( -2.994 -5.185 0.000) 5.987 6.194 ( -0.332 -0.575 0.000) 0.664 21.254 ( 1.283 2.223 0.000) 2.566 22.358 ( -3.114 -5.394 0.000) 6.228 36.626 ( 0.741 1.283 0.000) 1.482 ======================= Grid point 181 (22/182) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.000 -0.000 24.415) 24.415 0.499 ( -0.000 -0.000 24.415) 24.415 0.625 ( -0.000 -0.000 30.664) 30.664 3.265 ( 0.000 -0.000 -3.690) 3.690 3.265 ( 0.000 -0.000 -3.690) 3.690 3.973 ( 0.000 0.000 -2.074) 2.074 4.173 ( 0.000 0.000 2.154) 2.154 6.471 ( -0.000 0.000 0.498) 0.498 6.471 ( 0.000 -0.000 0.498) 0.498 20.995 ( -0.000 -0.000 9.522) 9.522 20.995 ( 0.000 -0.000 9.522) 9.522 37.842 ( -0.000 0.000 1.190) 1.190 ======================= Grid point 182 (23/182) ======================= q-point: ( 0.08 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 10.012 5.781 14.573) 18.602 0.551 ( 11.202 6.467 13.052) 18.375 1.253 ( 34.170 19.728 20.446) 44.439 3.200 ( -7.002 -4.042 -6.914) 10.638 3.307 ( 1.279 0.738 -1.154) 1.874 3.702 ( -7.355 -4.246 5.318) 10.020 4.203 ( 3.560 2.056 0.246) 4.119 6.449 ( -1.448 -0.836 0.011) 1.672 6.515 ( 0.616 0.355 -0.107) 0.719 21.049 ( 3.180 1.836 9.661) 10.335 21.290 ( 13.858 8.001 1.283) 16.054 36.449 ( -26.664 -15.395 33.855) 45.761 ======================= Grid point 183 (24/182) ======================= q-point: ( 0.15 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 16.549 9.554 0.565) 19.117 0.883 ( 15.527 8.965 1.502) 17.992 2.041 ( 32.309 18.653 14.197) 39.917 2.968 ( -11.180 -6.455 -5.905) 14.196 3.319 ( -0.359 -0.207 1.466) 1.524 3.601 ( -3.125 -1.804 2.955) 4.665 4.312 ( 5.670 3.274 -1.690) 6.762 6.406 ( -2.276 -1.314 -0.577) 2.690 6.502 ( -1.706 -0.985 0.121) 1.974 21.121 ( 2.559 1.477 7.884) 8.419 21.645 ( 16.916 9.766 -2.204) 19.656 36.205 ( -1.918 -1.107 14.127) 14.299 ======================= Grid point 184 (25/182) ======================= q-point: ( 0.23 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 14.068 8.122 -4.198) 16.779 1.261 ( 16.207 9.357 -5.390) 19.475 2.491 ( -3.810 -2.200 -4.918) 6.599 2.953 ( 20.319 11.731 8.488) 24.950 3.285 ( -2.556 -1.476 3.989) 4.962 3.524 ( -3.755 -2.168 4.378) 6.161 4.461 ( 7.197 4.155 -2.863) 8.790 6.347 ( -2.682 -1.548 -1.034) 3.264 6.430 ( -4.647 -2.683 -0.356) 5.378 21.151 ( -0.126 -0.073 5.248) 5.250 22.049 ( 17.253 9.961 -8.541) 21.676 36.236 ( 3.629 2.095 8.269) 9.270 ======================= Grid point 185 (26/182) ======================= q-point: ( 0.31 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 11.455 6.614 -7.514) 15.213 1.617 ( 14.272 8.240 -8.672) 18.623 2.263 ( -10.411 -6.011 -7.718) 14.286 3.201 ( -4.625 -2.670 6.210) 8.191 3.411 ( -3.987 -2.302 5.109) 6.877 3.523 ( 21.315 12.306 8.812) 26.143 4.650 ( 9.228 5.328 -2.578) 10.963 6.285 ( -7.811 -4.510 -0.941) 9.068 6.286 ( -2.483 -1.434 -1.186) 3.103 21.117 ( -2.562 -1.479 3.311) 4.440 22.419 ( 14.327 8.272 -13.685) 21.470 36.345 ( 5.361 3.095 5.294) 8.145 ======================= Grid point 186 (27/182) ======================= q-point: ( 0.38 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 9.066 5.235 -9.169) 13.916 1.889 ( 6.883 3.974 -9.677) 12.522 2.110 ( 0.182 0.105 -5.521) 5.525 3.078 ( -5.807 -3.353 7.757) 10.253 3.264 ( -7.596 -4.385 6.915) 11.169 3.939 ( 12.958 7.481 2.938) 15.248 4.893 ( 11.485 6.631 -0.738) 13.282 6.078 ( -9.658 -5.576 -1.231) 11.220 6.237 ( -1.651 -0.953 -1.034) 2.169 21.051 ( -2.676 -1.545 2.976) 4.289 22.704 ( 10.120 5.843 -15.717) 19.585 36.466 ( 4.682 2.703 3.141) 6.252 ======================= Grid point 187 (28/182) ======================= q-point: ( 0.46 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 1.721 0.994 -2.565) 3.245 1.951 ( 7.192 4.152 -8.671) 12.006 2.284 ( 10.170 5.872 -7.664) 14.023 2.942 ( -5.734 -3.311 7.816) 10.244 3.066 ( -9.274 -5.354 6.243) 12.395 4.117 ( 2.641 1.525 -1.243) 3.294 5.129 ( 6.696 3.866 0.139) 7.733 5.882 ( -5.360 -3.094 -0.622) 6.220 6.213 ( -0.374 -0.216 -0.715) 0.836 21.012 ( -0.399 -0.230 3.892) 3.919 22.886 ( 5.524 3.189 -14.669) 15.996 36.549 ( 2.305 1.331 2.180) 3.441 ======================= Grid point 188 (29/182) ======================= q-point: (-0.46 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 6.523 3.766 2.152) 7.833 2.088 ( 4.064 2.346 -4.436) 6.457 2.467 ( 3.062 1.768 -2.915) 4.583 2.827 ( -3.667 -2.117 4.576) 6.234 2.879 ( -4.333 -2.502 0.780) 5.064 4.066 ( -7.176 -4.143 -3.302) 8.920 5.119 ( -6.715 -3.877 -0.316) 7.761 5.907 ( 6.824 3.940 0.437) 7.891 6.221 ( 1.034 0.597 -0.371) 1.250 21.035 ( 2.229 1.287 4.879) 5.516 22.953 ( 0.049 0.028 -11.776) 11.776 36.566 ( -0.945 -0.545 2.908) 3.106 ======================= Grid point 189 (30/182) ======================= q-point: (-0.38 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -3.360 -1.940 4.366) 5.840 2.175 ( 0.303 0.175 4.696) 4.709 2.389 ( -2.514 -1.452 3.250) 4.358 2.800 ( 1.699 0.981 -3.006) 3.589 2.947 ( 7.688 4.439 -5.677) 10.537 3.780 ( -17.269 -9.970 -3.567) 20.257 4.921 ( -8.983 -5.186 0.317) 10.377 6.106 ( 8.952 5.169 0.054) 10.337 6.259 ( 2.203 1.272 -0.061) 2.544 21.099 ( 2.853 1.647 5.047) 6.027 22.877 ( -6.843 -3.951 -8.262) 11.433 36.506 ( -4.038 -2.331 4.935) 6.789 ======================= Grid point 190 (31/182) ======================= q-point: (-0.31 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -16.038 -9.260 3.974) 18.941 1.934 ( -10.707 -6.182 10.690) 16.344 2.546 ( 10.002 5.774 3.411) 12.042 2.890 ( 5.294 3.057 -7.867) 9.963 3.100 ( -1.089 -0.628 -4.978) 5.134 3.332 ( -14.425 -8.328 -1.170) 16.698 4.723 ( -8.136 -4.697 0.682) 9.419 6.292 ( 6.788 3.919 -0.576) 7.860 6.318 ( 2.786 1.608 0.221) 3.224 21.147 ( 0.898 0.518 4.584) 4.700 22.631 ( -14.234 -8.218 -4.573) 17.060 36.390 ( -5.642 -3.257 7.263) 9.757 ======================= Grid point 191 (32/182) ======================= q-point: (-0.23 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -18.742 -10.821 2.764) 21.818 1.629 ( -15.235 -8.796 13.464) 22.153 2.494 ( -25.182 -14.539 1.617) 29.123 2.903 ( 6.640 3.834 1.612) 7.835 3.016 ( 5.231 3.020 -8.585) 10.497 3.389 ( 7.329 4.231 -1.011) 8.523 4.538 ( -7.896 -4.559 0.559) 9.135 6.382 ( 2.630 1.519 0.486) 3.076 6.416 ( 3.987 2.302 -0.867) 4.685 21.134 ( -1.968 -1.136 4.502) 5.043 22.233 ( -19.521 -11.270 -0.664) 22.550 36.267 ( -4.427 -2.556 9.640) 10.911 ======================= Grid point 192 (33/182) ======================= q-point: (-0.15 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -20.655 -11.925 1.830) 23.921 1.243 ( -17.788 -10.270 15.863) 25.952 1.791 ( -32.036 -18.496 8.012) 37.850 3.122 ( 9.370 5.410 0.705) 10.842 3.124 ( 4.027 2.325 -7.662) 8.963 3.549 ( 6.340 3.661 0.837) 7.369 4.360 ( -7.301 -4.215 0.323) 8.436 6.435 ( 1.867 1.078 0.692) 2.264 6.480 ( 1.667 0.963 -0.764) 2.071 21.068 ( -3.278 -1.893 5.629) 6.783 21.765 ( -19.902 -11.491 2.914) 23.165 36.218 ( 1.238 0.715 14.699) 14.768 ======================= Grid point 193 (34/182) ======================= q-point: (-0.08 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -19.182 -11.075 6.126) 22.981 0.826 ( -17.471 -10.087 19.759) 28.238 1.081 ( -27.732 -16.011 19.722) 37.608 3.205 ( 2.983 1.723 -5.935) 6.862 3.286 ( 3.674 2.121 -2.336) 4.843 3.701 ( 8.256 4.767 4.753) 10.652 4.214 ( -4.736 -2.734 0.727) 5.517 6.466 ( 0.778 0.449 0.729) 1.157 6.499 ( -0.081 -0.047 -0.760) 0.765 21.003 ( -1.854 -1.070 7.731) 8.021 21.344 ( -16.417 -9.478 3.625) 19.300 36.451 ( 26.421 15.254 33.946) 45.641 ======================= Grid point 195 (35/182) ======================= q-point: ( 0.08 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 1.608 18.434 8.881) 20.524 0.976 ( 1.006 28.173 2.954) 28.345 1.732 ( 27.159 27.034 14.980) 41.144 3.073 ( -8.690 -7.664 -6.189) 13.136 3.264 ( 2.743 -5.269 0.099) 5.941 3.611 ( -0.952 -4.638 1.916) 5.108 4.295 ( 1.967 6.643 -0.341) 6.937 6.431 ( -2.014 -1.234 -0.036) 2.362 6.501 ( 0.107 -1.624 -0.090) 1.630 21.078 ( 4.122 2.282 6.965) 8.409 21.590 ( 6.053 19.307 1.759) 20.310 36.230 ( -3.011 -4.442 17.369) 18.179 ======================= Grid point 196 (36/182) ======================= q-point: ( 0.15 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 7.772 12.782 4.314) 15.569 1.332 ( 5.607 27.018 -5.731) 28.182 2.409 ( 18.689 15.091 6.492) 24.882 2.857 ( -2.682 -2.032 -1.727) 3.782 3.234 ( 1.136 -7.954 3.475) 8.754 3.570 ( -0.971 -1.202 1.292) 2.014 4.410 ( 3.925 5.999 -1.585) 7.342 6.377 ( -2.535 -1.641 -0.680) 3.095 6.458 ( -2.294 -3.444 -0.201) 4.142 21.154 ( 1.575 2.061 5.484) 6.066 21.924 ( 10.818 16.452 -4.221) 20.138 36.216 ( 1.416 2.467 9.940) 10.339 ======================= Grid point 197 (37/182) ======================= q-point: ( 0.23 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 10.874 7.494 -1.494) 13.291 1.684 ( 4.633 24.609 -8.808) 26.545 2.384 ( -10.520 -6.779 -7.910) 14.805 3.144 ( 0.225 -10.738 5.946) 12.276 3.245 ( 23.195 14.973 9.091) 29.067 3.536 ( -3.868 2.473 3.022) 5.496 4.555 ( 6.702 4.839 -2.229) 8.562 6.310 ( -3.016 -2.770 -1.080) 4.235 6.351 ( -4.882 -4.646 -0.599) 6.766 21.164 ( -2.315 1.330 3.670) 4.538 22.267 ( 12.345 10.582 -10.293) 19.244 36.301 ( 3.859 4.323 6.370) 8.612 ======================= Grid point 198 (38/182) ======================= q-point: ( 0.31 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 11.019 3.454 -5.438) 12.763 1.963 ( 0.973 16.719 -10.001) 19.506 2.172 ( -5.827 -0.068 -6.608) 8.811 3.016 ( -0.854 -12.310 7.540) 14.461 3.455 ( -8.230 4.638 4.431) 10.435 3.754 ( 17.523 9.747 5.376) 20.760 4.750 ( 10.589 4.446 -1.376) 11.566 6.156 ( -7.400 -8.095 -1.233) 11.037 6.264 ( -2.500 -1.023 -0.814) 2.821 21.113 ( -4.396 0.962 2.788) 5.293 22.551 ( 11.671 3.987 -13.856) 18.550 36.419 ( 4.368 4.019 3.665) 6.976 ======================= Grid point 199 (39/182) ======================= q-point: ( 0.38 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 9.623 0.467 -7.693) 12.329 1.975 ( -1.597 0.806 -3.724) 4.132 2.283 ( 2.654 14.012 -7.002) 15.887 2.884 ( -1.030 -9.467 6.030) 11.271 3.325 ( -12.811 6.119 5.885) 15.369 4.040 ( 8.250 2.439 0.308) 8.609 4.999 ( 11.864 3.571 0.174) 12.391 5.935 ( -7.175 -8.302 -1.102) 11.028 6.224 ( -1.243 -0.383 -0.554) 1.413 21.053 ( -3.410 1.652 3.218) 4.971 22.751 ( 9.912 -1.596 -14.221) 17.408 36.520 ( 3.117 2.496 1.787) 4.375 ======================= Grid point 200 (40/182) ======================= q-point: ( 0.46 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 6.822 -1.114 -5.190) 8.643 2.043 ( 5.920 3.882 -0.442) 7.093 2.397 ( 1.704 -1.934 0.252) 2.590 2.838 ( -0.046 4.617 -1.955) 5.014 3.140 ( -15.355 6.524 5.487) 17.563 4.099 ( -0.840 -3.190 -2.623) 4.215 5.138 ( 1.006 -2.977 0.004) 3.142 5.821 ( 3.080 -2.738 -0.042) 4.121 6.215 ( 0.202 0.360 -0.205) 0.461 21.040 ( -0.546 2.928 4.194) 5.144 22.861 ( 6.770 -5.639 -12.267) 15.103 36.568 ( 0.560 0.507 1.502) 1.681 ======================= Grid point 202 (41/182) ======================= q-point: (-0.46 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 4.329 -5.038 -0.048) 6.643 2.198 ( 5.209 5.980 5.272) 9.523 2.342 ( 2.235 -9.714 -0.300) 9.972 2.893 ( -9.228 6.063 3.983) 11.738 3.005 ( -2.555 12.674 -7.297) 14.846 3.944 ( -11.036 -7.458 -3.478) 13.766 5.003 ( -7.429 -7.233 0.221) 10.371 5.964 ( 11.014 1.696 0.144) 11.145 6.238 ( 1.580 1.025 0.063) 1.885 21.086 ( 1.572 3.598 4.649) 6.085 22.863 ( 1.255 -8.481 -9.402) 12.724 36.546 ( -2.589 -1.322 2.960) 4.149 ======================= Grid point 203 (42/182) ======================= q-point: (-0.38 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -5.929 -13.916 7.451) 16.862 2.246 ( -9.171 1.633 0.787) 9.349 2.396 ( 9.164 2.463 2.583) 9.835 2.812 ( 1.221 0.681 0.075) 1.400 3.157 ( 0.859 12.756 -7.879) 15.018 3.581 ( -19.962 -8.234 -1.898) 21.677 4.802 ( -7.280 -6.352 0.763) 9.691 6.172 ( 10.089 1.738 -0.452) 10.247 6.287 ( 2.578 1.311 0.191) 2.899 21.147 ( 1.125 2.970 4.299) 5.345 22.723 ( -6.613 -10.391 -6.467) 13.911 36.457 ( -5.204 -2.436 5.345) 7.848 ======================= Grid point 204 (43/182) ======================= q-point: (-0.31 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -10.818 -15.442 8.089) 20.516 1.970 ( -21.445 -0.355 3.282) 21.697 2.579 ( 8.246 -2.771 -1.653) 8.855 2.930 ( 6.835 2.669 -1.427) 7.475 3.018 ( -20.890 -3.655 0.254) 21.209 3.386 ( 0.701 9.069 -3.243) 9.657 4.621 ( -7.121 -5.135 0.645) 8.803 6.331 ( 5.728 0.701 -0.416) 5.786 6.354 ( 4.270 1.400 -0.166) 4.497 21.170 ( -1.420 1.627 3.927) 4.481 22.427 ( -14.805 -10.922 -3.482) 18.724 36.332 ( -5.829 -2.396 7.716) 9.963 ======================= Grid point 205 (44/182) ======================= q-point: (-0.23 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -14.240 -13.613 8.217) 21.345 1.525 ( -24.591 -7.882 1.899) 25.893 2.301 ( -31.567 -1.368 6.336) 32.225 2.910 ( 10.195 -2.553 -3.950) 11.227 3.117 ( 6.411 6.275 0.203) 8.973 3.507 ( 3.313 5.828 -1.084) 6.790 4.449 ( -7.407 -3.804 0.085) 8.327 6.396 ( 2.842 -0.260 0.065) 2.854 6.448 ( 3.731 1.085 -0.537) 3.922 21.134 ( -3.840 1.069 4.661) 6.133 22.014 ( -19.978 -9.143 -0.399) 21.974 36.229 ( -3.129 -1.227 10.522) 11.046 ======================= Grid point 210 (45/182) ======================= q-point: ( 0.15 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.590 14.691 5.420) 15.670 1.874 ( 4.391 25.269 -4.963) 26.123 2.489 ( -8.442 -4.755 -6.385) 11.603 3.013 ( 7.554 0.357 4.296) 8.698 3.054 ( 10.139 5.772 7.268) 13.746 3.540 ( 4.090 -1.939 -1.841) 4.886 4.541 ( 1.522 6.851 -0.335) 7.026 6.331 ( -2.954 -3.800 -0.715) 4.866 6.368 ( -2.721 -4.776 -0.355) 5.508 21.194 ( 1.036 1.507 3.425) 3.883 22.255 ( 3.527 15.467 -5.541) 16.804 36.298 ( 2.132 5.376 7.239) 9.266 ======================= Grid point 211 (46/182) ======================= q-point: ( 0.23 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 3.999 9.959 1.036) 10.782 2.121 ( -2.456 9.650 -8.316) 12.974 2.302 ( -5.249 6.188 -5.989) 10.085 2.909 ( -0.474 -10.572 6.193) 12.262 3.500 ( 12.806 7.383 2.592) 15.008 3.612 ( 5.813 6.938 2.927) 9.513 4.652 ( 5.011 4.854 -0.462) 6.992 6.184 ( -6.002 -8.904 -1.140) 10.798 6.293 ( -2.309 -1.898 -0.273) 3.001 21.194 ( -2.509 1.363 2.518) 3.807 22.439 ( 5.240 6.006 -9.610) 12.485 36.400 ( 3.070 5.163 4.070) 7.256 ======================= Grid point 212 (47/182) ======================= q-point: ( 0.31 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 5.376 5.817 -2.641) 8.349 2.017 ( -4.542 -2.909 -5.225) 7.509 2.401 ( -1.179 8.103 -0.981) 8.247 2.844 ( -0.026 1.529 0.569) 1.632 3.551 ( -5.214 4.481 1.962) 7.149 3.898 ( 11.027 4.415 1.842) 12.020 4.827 ( 10.333 3.293 0.395) 10.852 5.965 ( -7.269 -10.616 -1.184) 12.920 6.244 ( -1.649 -1.030 -0.013) 1.944 21.149 ( -4.353 2.510 2.467) 5.598 22.562 ( 7.313 -2.904 -11.044) 13.561 36.497 ( 2.812 3.571 1.133) 4.684 ======================= Grid point 213 (48/182) ======================= q-point: ( 0.38 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 5.020 2.326 -5.114) 7.534 1.988 ( 2.789 1.073 0.107) 2.990 2.357 ( -2.180 -8.194 6.408) 10.628 2.947 ( -0.148 16.437 -7.522) 18.077 3.455 ( -12.032 6.399 3.519) 14.074 4.036 ( 4.299 -2.677 -2.098) 5.481 5.028 ( 8.576 -0.689 0.876) 8.648 5.763 ( -2.826 -8.263 -0.646) 8.757 6.218 ( -0.462 -0.272 0.382) 0.658 21.112 ( -3.309 4.115 3.052) 6.099 22.641 ( 8.633 -8.779 -10.173) 15.972 36.561 ( 1.347 1.520 -0.522) 2.098 ======================= Grid point 214 (49/182) ======================= q-point: (-0.54 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 3.857 -0.815 -3.644) 5.369 2.121 ( 8.241 3.390 3.793) 9.684 2.219 ( -0.907 -10.489 5.563) 11.907 3.111 ( -2.442 16.893 -6.304) 18.196 3.273 ( -14.623 6.354 0.428) 15.950 4.003 ( -3.295 -5.676 -3.225) 7.312 5.026 ( -3.500 -7.335 0.724) 8.160 5.778 ( 9.661 -1.609 -0.039) 9.794 6.223 ( 0.937 0.340 0.603) 1.166 21.122 ( -0.883 4.872 3.490) 6.058 22.682 ( 7.224 -11.135 -8.455) 15.737 36.570 ( -1.082 -0.284 -0.119) 1.125 ======================= Grid point 215 (50/182) ======================= q-point: (-0.46 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( -4.397 -8.362 4.412) 10.427 2.159 ( 6.698 -5.504 -4.198) 9.632 2.343 ( 8.435 5.512 6.219) 11.841 2.974 ( -16.142 1.285 2.020) 16.319 3.301 ( -1.123 14.577 -8.884) 17.108 3.808 ( -12.805 -4.546 -1.447) 13.665 4.852 ( -6.387 -7.089 1.201) 9.618 5.981 ( 12.700 0.203 -0.487) 12.711 6.255 ( 2.118 0.527 0.499) 2.239 21.167 ( 0.513 3.957 3.295) 5.175 22.654 ( 1.802 -10.783 -7.124) 13.049 36.517 ( -3.858 -1.396 2.025) 4.576 ======================= Grid point 216 (51/182) ======================= q-point: (-0.38 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -9.751 -9.805 6.002) 15.075 2.223 ( -1.734 -3.297 -5.932) 7.005 2.420 ( -1.214 -2.237 0.392) 2.575 2.836 ( 3.770 2.096 2.814) 5.150 3.354 ( -11.490 6.428 -2.331) 13.371 3.538 ( -10.986 4.323 -0.498) 11.816 4.685 ( -6.114 -4.618 0.846) 7.708 6.190 ( 10.558 0.212 -0.883) 10.597 6.303 ( 2.886 0.160 0.140) 2.894 21.203 ( -0.160 1.842 2.914) 3.451 22.516 ( -6.712 -8.563 -6.355) 12.600 36.415 ( -5.839 -1.560 4.760) 7.693 ======================= Grid point 224 (52/182) ======================= q-point: ( 0.23 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -0.479 9.487 2.806) 9.905 2.075 ( -6.532 -4.729 -6.424) 10.310 2.429 ( -1.063 -6.365 6.547) 9.193 2.923 ( 2.593 15.378 -3.655) 16.018 3.537 ( 8.256 -1.306 -4.054) 9.289 3.794 ( 7.808 8.394 1.812) 11.606 4.758 ( 2.169 5.959 1.352) 6.484 5.978 ( -6.954 -11.246 -0.959) 13.257 6.257 ( -1.376 -1.735 0.445) 2.258 21.212 ( -0.231 0.339 2.130) 2.169 22.502 ( -2.924 0.462 -7.522) 8.084 36.496 ( 1.770 4.213 1.155) 4.713 ======================= Grid point 225 (53/182) ======================= q-point: ( 0.31 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 1.193 6.393 0.159) 6.505 1.971 ( -1.196 -1.391 -2.302) 2.943 2.299 ( -2.379 -11.248 8.217) 14.131 3.142 ( 0.468 20.557 -7.637) 21.934 3.623 ( 0.274 2.412 -1.320) 2.763 3.930 ( 3.916 -1.146 -1.508) 4.350 4.886 ( 6.804 2.679 1.992) 7.579 5.747 ( -5.939 -10.463 -0.744) 12.054 6.224 ( -0.807 -0.903 0.939) 1.532 21.208 ( -2.089 3.151 1.832) 4.201 22.452 ( 1.830 -7.185 -6.770) 10.040 36.556 ( 1.256 2.201 -1.848) 3.137 ======================= Grid point 226 (54/182) ======================= q-point: ( 0.38 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 0.583 3.155 -1.879) 3.718 2.020 ( 6.053 1.950 2.807) 6.952 2.144 ( -2.149 -10.498 7.042) 12.822 3.330 ( -1.869 18.588 -7.777) 20.236 3.559 ( -11.197 3.146 -0.602) 11.646 3.948 ( 2.829 -5.417 -3.803) 7.198 4.978 ( 2.046 -3.593 1.986) 4.587 5.629 ( 3.135 -4.678 -0.266) 5.638 6.213 ( 0.244 -0.232 1.247) 1.292 21.206 ( -2.565 4.664 1.865) 5.640 22.439 ( 6.681 -9.784 -5.569) 13.091 36.581 ( -0.091 0.521 -2.904) 2.952 ======================= Grid point 228 (55/182) ======================= q-point: (-0.54 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -3.024 -2.838 1.217) 4.322 2.023 ( 1.951 -5.804 -0.855) 6.183 2.219 ( 10.414 4.207 7.312) 13.402 3.279 ( -17.588 -1.924 -2.042) 17.810 3.477 ( -2.779 13.064 -7.625) 15.380 3.914 ( -2.847 -2.161 -1.815) 4.009 4.891 ( -5.141 -4.731 2.057) 7.283 5.754 ( 12.241 -0.756 -0.448) 12.273 6.227 ( 1.366 0.005 1.069) 1.734 21.211 ( -1.415 3.006 2.009) 3.883 22.477 ( 6.831 -7.310 -5.727) 11.528 36.561 ( -2.206 -0.444 -1.620) 2.773 ======================= Grid point 239 (56/182) ======================= q-point: ( 0.31 0.31 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 2.253 4.292 2.409) 5.413 1.970 ( -2.053 2.164 1.106) 3.181 2.081 ( -2.258 -9.425 5.765) 11.277 3.514 ( 1.712 14.106 -4.924) 15.039 3.634 ( 6.648 -1.284 -4.543) 8.153 3.868 ( -3.099 -4.097 -4.433) 6.785 4.931 ( 0.838 1.471 2.962) 3.412 5.581 ( -3.027 -5.032 -0.292) 5.879 6.210 ( -0.257 -0.394 1.565) 1.634 21.262 ( 1.016 1.782 0.788) 2.198 22.322 ( -2.780 -4.304 -3.433) 6.168 36.585 ( 0.329 0.666 -3.975) 4.044 ======================= Grid point 362 (57/182) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.000 0.000 22.842) 22.842 0.976 ( 0.000 0.000 22.842) 22.842 1.225 ( -0.000 -0.000 28.601) 28.601 3.156 ( 0.000 -0.000 -7.075) 7.075 3.156 ( -0.000 -0.000 -7.075) 7.075 3.909 ( 0.000 0.000 -4.301) 4.301 4.230 ( 0.000 0.000 3.279) 3.279 6.484 ( 0.000 0.000 0.807) 0.807 6.484 ( 0.000 -0.000 0.807) 0.807 21.253 ( 0.000 0.000 15.231) 15.231 21.253 ( 0.000 -0.000 15.231) 15.231 37.874 ( 0.000 0.000 1.928) 1.928 ======================= Grid point 363 (58/182) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 1.564 0.903 19.588) 19.671 0.951 ( -1.106 -0.639 23.173) 23.208 1.673 ( 27.743 16.017 20.353) 37.953 3.041 ( -6.817 -3.936 -8.639) 11.687 3.244 ( 3.428 1.979 -5.039) 6.408 3.774 ( -7.407 -4.276 1.088) 8.622 4.220 ( 1.045 0.604 1.624) 2.024 6.455 ( -1.926 -1.112 0.494) 2.279 6.514 ( 0.743 0.429 0.029) 0.858 21.298 ( 1.774 1.024 14.269) 14.416 21.393 ( 9.828 5.674 8.700) 14.299 37.064 ( -37.165 -21.457 24.713) 49.521 ======================= Grid point 364 (59/182) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 7.798 4.502 11.269) 14.424 1.023 ( 6.817 3.936 13.212) 15.379 2.294 ( 21.205 12.243 8.841) 26.033 2.865 ( -4.313 -2.490 -2.839) 5.733 3.308 ( 1.958 1.130 -2.557) 3.413 3.660 ( -2.792 -1.612 2.467) 4.059 4.281 ( 3.954 2.283 -1.253) 4.735 6.398 ( -2.821 -1.628 -0.097) 3.258 6.499 ( -2.071 -1.196 -0.430) 2.430 21.320 ( -0.114 -0.066 11.258) 11.258 21.631 ( 10.482 6.052 1.038) 12.148 36.558 ( -10.030 -5.791 19.167) 22.395 ======================= Grid point 365 (60/182) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 9.038 5.218 3.436) 10.987 1.230 ( 10.297 5.945 2.754) 12.205 2.351 ( -9.845 -5.684 -8.164) 13.996 3.143 ( 21.784 12.577 9.045) 26.731 3.329 ( -0.219 -0.126 0.257) 0.361 3.615 ( -1.327 -0.766 4.630) 4.877 4.403 ( 6.692 3.863 -2.782) 8.212 6.329 ( -3.057 -1.765 -0.701) 3.599 6.416 ( -5.175 -2.988 -1.044) 6.066 21.289 ( -2.502 -1.445 7.987) 8.494 21.874 ( 10.416 6.014 -8.081) 14.490 36.461 ( -0.133 -0.077 13.224) 13.225 ======================= Grid point 366 (61/182) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 8.151 4.706 -2.455) 9.727 1.475 ( 10.490 6.057 -4.781) 13.022 2.122 ( -7.955 -4.593 -6.066) 11.008 3.297 ( -2.502 -1.445 3.176) 4.294 3.476 ( 0.492 0.284 1.752) 1.842 3.700 ( 12.920 7.460 7.708) 16.793 4.601 ( 10.643 6.145 -1.985) 12.449 6.260 ( -8.102 -4.678 -1.425) 9.463 6.262 ( -2.565 -1.481 -1.067) 3.148 21.215 ( -3.492 -2.016 6.131) 7.339 22.109 ( 9.748 5.628 -16.044) 19.599 36.498 ( 2.578 1.488 9.274) 9.740 ======================= Grid point 367 (62/182) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 7.324 4.229 -6.545) 10.694 1.695 ( 7.931 4.579 -8.949) 12.804 2.039 ( 1.574 0.909 -1.623) 2.437 3.217 ( -4.292 -2.478 5.829) 7.652 3.375 ( -7.068 -4.081 3.966) 9.074 3.966 ( 7.919 4.572 -0.473) 9.157 4.885 ( 12.975 7.491 0.050) 14.982 6.052 ( -9.376 -5.413 -1.198) 10.893 6.214 ( -1.501 -0.866 -1.123) 2.065 21.145 ( -2.199 -1.270 6.085) 6.593 22.323 ( 8.655 4.997 -20.811) 23.086 36.561 ( 2.610 1.507 5.942) 6.662 ======================= Grid point 368 (63/182) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 7.421 4.285 -8.742) 12.241 1.853 ( 6.665 3.848 -6.365) 9.987 2.183 ( 9.402 5.429 -1.264) 10.930 3.103 ( -5.504 -3.178 7.731) 10.008 3.169 ( -10.401 -6.005 3.766) 12.587 4.061 ( 0.474 0.274 -4.230) 4.265 5.132 ( 6.225 3.594 0.177) 7.190 5.873 ( -4.265 -2.462 -0.216) 4.930 6.195 ( -0.141 -0.081 -0.992) 1.005 21.124 ( 0.458 0.264 6.879) 6.899 22.502 ( 6.534 3.772 -22.227) 23.473 36.613 ( 1.809 1.045 3.918) 4.440 ======================= Grid point 369 (64/182) ======================= q-point: (-0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 7.498 4.329 -8.676) 12.257 2.029 ( 8.600 4.965 -4.129) 10.755 2.398 ( 6.862 3.962 -1.089) 7.998 2.927 ( -8.651 -4.994 2.587) 10.318 2.966 ( -6.211 -3.586 8.218) 10.907 3.986 ( -7.139 -4.122 -4.449) 9.367 5.115 ( -6.513 -3.760 -0.080) 7.521 5.913 ( 6.700 3.868 0.153) 7.738 6.208 ( 1.251 0.722 -0.828) 1.665 21.161 ( 2.481 1.433 7.239) 7.786 22.611 ( 2.520 1.455 -21.092) 21.291 36.640 ( 0.449 0.259 4.236) 4.268 ======================= Grid point 370 (65/182) ======================= q-point: (-0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 4.531 2.616 -4.898) 7.167 2.217 ( 3.033 1.751 -2.945) 4.576 2.370 ( -4.599 -2.655 -2.219) 5.755 2.828 ( -5.034 -2.906 5.537) 8.028 2.914 ( 7.034 4.061 1.916) 8.345 3.728 ( -14.829 -8.561 -1.425) 17.182 4.923 ( -8.831 -5.098 -0.038) 10.197 6.101 ( 8.342 4.816 -0.559) 9.648 6.251 ( 2.405 1.388 -0.679) 2.858 21.223 ( 2.484 1.434 6.842) 7.419 22.604 ( -3.358 -1.939 -17.902) 18.317 36.628 ( -1.541 -0.890 6.725) 6.957 ======================= Grid point 371 (66/182) ======================= q-point: (-0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -17.025 -9.829 -1.115) 19.690 2.104 ( -4.601 -2.656 4.769) 7.139 2.527 ( 9.999 5.773 -5.024) 12.592 2.772 ( 0.730 0.422 -2.598) 2.732 3.063 ( -0.357 -0.206 0.742) 0.848 3.371 ( -10.362 -5.983 5.185) 13.041 4.724 ( -8.359 -4.826 -0.565) 9.668 6.275 ( 6.462 3.731 -1.050) 7.535 6.316 ( 3.031 1.750 -0.468) 3.531 21.263 ( 0.813 0.470 6.594) 6.660 22.452 ( -9.654 -5.574 -12.549) 16.785 36.572 ( -3.038 -1.754 10.136) 10.726 ======================= Grid point 372 (67/182) ======================= q-point: (-0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -18.524 -10.695 -0.036) 21.390 1.898 ( -12.156 -7.018 12.474) 18.778 2.562 ( -16.620 -9.595 2.985) 19.422 2.843 ( 4.467 2.579 -8.122) 9.622 2.907 ( 3.950 2.280 -0.353) 4.575 3.422 ( 7.232 4.176 4.333) 9.408 4.533 ( -8.103 -4.678 -1.040) 9.414 6.386 ( 2.935 1.695 -0.109) 3.391 6.397 ( 4.083 2.357 -1.016) 4.822 21.261 ( -0.860 -0.496 7.707) 7.771 22.171 ( -14.135 -8.161 -5.144) 17.113 36.513 ( -1.185 -0.684 13.833) 13.900 ======================= Grid point 373 (68/182) ======================= q-point: (-0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -16.870 -9.740 5.266) 20.179 1.578 ( -14.858 -8.578 16.752) 23.979 2.037 ( -24.046 -13.883 14.080) 31.132 2.952 ( 4.710 2.719 -9.186) 10.676 3.093 ( 8.034 4.638 -3.461) 9.901 3.588 ( 6.981 4.031 2.794) 8.531 4.356 ( -6.888 -3.977 -0.695) 7.984 6.446 ( 2.138 1.234 0.355) 2.494 6.466 ( 1.956 1.129 -0.606) 2.339 21.235 ( -1.027 -0.593 10.439) 10.506 21.823 ( -15.292 -8.829 2.899) 17.894 36.579 ( 8.897 5.137 19.428) 21.977 ======================= Grid point 374 (69/182) ======================= q-point: (-0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -3.670 -2.119 18.160) 18.648 1.238 ( -13.791 -7.962 20.458) 25.925 1.522 ( -19.352 -11.173 22.417) 31.652 3.057 ( 4.384 2.531 -8.550) 9.936 3.209 ( 1.072 0.619 -5.430) 5.569 3.764 ( 8.660 5.000 1.040) 10.054 4.236 ( -2.774 -1.602 1.524) 3.548 6.481 ( 0.856 0.494 0.732) 1.230 6.489 ( 0.050 0.029 -0.155) 0.166 21.226 ( 0.354 0.204 13.581) 13.587 21.481 ( -13.919 -8.036 9.553) 18.696 37.068 ( 36.751 21.218 24.753) 49.128 ======================= Grid point 376 (70/182) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 4.380 13.201 9.832) 17.033 1.231 ( -11.123 19.151 17.729) 28.369 2.048 ( 23.200 20.310 14.869) 34.232 2.930 ( -6.922 -6.248 -7.322) 11.856 3.229 ( 4.867 -4.099 -3.767) 7.395 3.656 ( -1.245 -6.386 2.173) 6.859 4.287 ( 0.609 5.944 -0.382) 5.987 6.432 ( -2.676 -1.402 0.140) 3.024 6.498 ( 0.212 -1.988 -0.253) 2.015 21.267 ( 3.664 -0.943 11.243) 11.862 21.654 ( 1.278 15.869 4.581) 16.567 36.642 ( -9.057 -14.387 21.388) 27.321 ======================= Grid point 377 (71/182) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 3.937 12.518 6.497) 14.643 1.313 ( -2.469 21.637 6.299) 22.670 2.426 ( -1.886 -0.833 -4.992) 5.401 2.924 ( 14.962 9.760 7.836) 19.507 3.265 ( 4.042 -5.189 -0.829) 6.629 3.603 ( 0.775 -3.772 2.306) 4.488 4.376 ( 2.372 6.673 -1.769) 7.300 6.365 ( -3.095 -1.801 -0.437) 3.608 6.448 ( -2.623 -3.829 -0.776) 4.706 21.297 ( 0.552 -1.044 8.256) 8.340 21.843 ( 3.573 13.119 -3.426) 14.022 36.478 ( -2.366 -1.492 14.980) 15.239 ======================= Grid point 378 (72/182) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 3.564 9.150 4.220) 10.688 1.540 ( 1.657 21.624 -4.595) 22.169 2.223 ( -9.734 -6.343 -7.770) 13.977 3.239 ( 2.239 -7.678 3.163) 8.601 3.389 ( 15.776 9.532 3.969) 18.854 3.612 ( 3.486 1.438 5.273) 6.483 4.512 ( 6.127 6.488 -1.925) 9.129 6.287 ( -3.530 -3.332 -1.149) 4.988 6.334 ( -5.058 -4.187 -0.984) 6.640 21.265 ( -3.014 -0.613 5.974) 6.719 22.037 ( 5.819 9.048 -11.686) 15.884 36.478 ( 1.210 1.582 10.509) 10.696 ======================= Grid point 379 (73/182) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 4.770 5.871 -1.102) 7.645 1.766 ( 0.587 17.529 -8.987) 19.707 2.063 ( -3.288 0.421 -4.013) 5.205 3.157 ( -0.162 -10.913 6.095) 12.501 3.504 ( -3.756 2.283 0.503) 4.424 3.843 ( 11.461 5.667 2.955) 13.123 4.732 ( 11.639 6.408 -0.275) 13.289 6.126 ( -7.264 -8.211 -1.609) 11.080 6.249 ( -2.802 -0.344 -0.682) 2.904 21.197 ( -3.988 0.240 5.314) 6.649 22.224 ( 7.475 5.032 -17.483) 19.669 36.526 ( 2.381 1.077 6.620) 7.118 ======================= Grid point 380 (74/182) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 5.828 2.888 -5.131) 8.284 1.896 ( 1.289 8.981 -4.918) 10.320 2.150 ( 3.694 12.304 -4.527) 13.621 3.024 ( -1.350 -12.532 7.156) 14.494 3.409 ( -10.422 4.022 2.376) 11.421 4.012 ( 4.970 -0.119 -3.110) 5.864 5.008 ( 11.872 4.337 0.729) 12.660 5.914 ( -6.399 -7.999 -0.953) 10.288 6.213 ( -1.446 0.566 -0.530) 1.641 21.149 ( -2.234 1.475 5.957) 6.531 22.394 ( 8.102 1.523 -20.036) 21.666 36.575 ( 2.608 -0.287 3.486) 4.363 ======================= Grid point 381 (75/182) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 7.663 0.280 -7.050) 10.417 2.050 ( 5.232 10.394 -0.689) 11.657 2.344 ( 4.163 8.674 -3.450) 10.221 2.877 ( -1.741 -8.958 4.916) 10.365 3.231 ( -14.387 4.114 3.290) 15.321 4.022 ( -1.488 -4.021 -4.932) 6.536 5.140 ( 0.326 -2.620 0.231) 2.650 5.820 ( 3.855 -2.650 -0.036) 4.679 6.210 ( -0.064 1.345 -0.313) 1.382 21.154 ( 0.444 2.456 6.662) 7.114 22.525 ( 6.664 -1.705 -20.017) 21.166 36.609 ( 2.230 -1.409 2.414) 3.576 ======================= Grid point 383 (76/182) ======================= q-point: (-0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 9.285 -2.295 -7.015) 11.861 2.262 ( 4.660 11.793 0.293) 12.683 2.366 ( -2.125 -8.354 1.508) 8.751 2.874 ( 3.389 7.224 -1.204) 8.070 3.006 ( -14.020 1.430 3.669) 14.563 3.875 ( -9.620 -6.085 -3.201) 11.824 5.008 ( -7.444 -6.379 0.377) 9.810 5.961 ( 10.670 0.964 -0.480) 10.724 6.237 ( 1.271 1.800 -0.208) 2.214 21.203 ( 1.912 2.475 6.551) 7.260 22.575 ( 2.481 -4.905 -18.231) 19.042 36.619 ( 0.820 -2.182 4.001) 4.631 ======================= Grid point 384 (77/182) ======================= q-point: (-0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -0.865 -10.332 1.032) 10.420 2.176 ( -3.135 -5.704 -5.050) 8.238 2.445 ( 1.401 5.885 1.045) 6.139 2.824 ( -4.680 1.028 0.219) 4.796 3.058 ( 4.798 10.075 -0.956) 11.200 3.581 ( -16.695 -4.513 1.888) 17.397 4.810 ( -7.762 -5.936 0.072) 9.772 6.156 ( 9.860 1.150 -1.148) 9.993 6.287 ( 2.368 1.675 -0.224) 2.910 21.255 ( 1.352 1.584 5.989) 6.341 22.502 ( -3.730 -7.804 -14.751) 17.100 36.590 ( -1.360 -2.621 7.356) 7.926 ======================= Grid point 385 (78/182) ======================= q-point: (-0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -13.109 -12.998 2.828) 18.676 2.029 ( -12.285 -7.022 3.467) 14.569 2.486 ( 7.885 -7.968 -6.132) 12.777 2.901 ( 2.916 9.845 -2.922) 10.676 3.069 ( -15.943 3.216 3.681) 16.675 3.386 ( 0.527 5.636 4.181) 7.037 4.621 ( -7.673 -5.251 -0.661) 9.321 6.314 ( 6.839 0.704 -1.185) 6.976 6.350 ( 3.362 1.177 -0.314) 3.576 21.275 ( -0.303 0.753 6.218) 6.271 22.293 ( -9.889 -9.581 -9.260) 16.593 36.529 ( -2.227 -2.275 11.101) 11.549 ======================= Grid point 386 (79/182) ======================= q-point: (-0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -16.517 -9.218 3.191) 19.182 1.652 ( -14.674 -17.423 11.093) 25.336 2.425 ( -15.169 -1.201 2.702) 15.455 2.842 ( -1.058 0.633 -0.424) 1.304 3.096 ( 3.532 10.418 -3.161) 11.446 3.520 ( 5.464 5.095 2.661) 7.931 4.439 ( -7.465 -4.402 -1.095) 8.736 6.393 ( 3.353 -0.777 -0.248) 3.451 6.436 ( 3.971 1.431 -0.700) 4.278 21.267 ( -1.399 1.238 8.123) 8.335 21.986 ( -13.701 -9.391 -2.187) 16.753 36.500 ( 2.005 -0.757 15.241) 15.391 ======================= Grid point 391 (80/182) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -1.905 14.406 5.766) 15.634 1.799 ( -2.720 24.191 -0.627) 24.351 2.335 ( -10.287 -5.427 -8.436) 14.368 3.089 ( 6.197 -6.709 2.078) 9.366 3.201 ( 15.747 9.783 5.866) 19.444 3.523 ( 5.722 -3.336 1.589) 6.811 4.529 ( 0.872 8.199 -0.885) 8.293 6.311 ( -3.665 -4.700 -1.146) 6.069 6.358 ( -2.620 -3.958 -0.554) 4.779 21.287 ( 0.006 -0.171 5.537) 5.539 22.110 ( -1.257 12.639 -8.272) 15.157 36.490 ( -0.411 2.088 11.059) 11.262 ======================= Grid point 392 (81/182) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -1.206 10.984 4.043) 11.766 1.956 ( -3.623 10.740 -7.152) 13.403 2.178 ( -5.258 9.585 -5.786) 12.369 3.036 ( 1.002 -11.435 5.776) 12.850 3.479 ( 7.583 -0.341 -3.443) 8.335 3.706 ( 11.495 6.870 4.987) 14.290 4.650 ( 4.866 7.090 0.291) 8.604 6.154 ( -6.153 -8.934 -1.762) 10.991 6.289 ( -2.457 -1.195 -0.114) 2.735 21.264 ( -2.545 0.279 4.103) 4.837 22.203 ( 0.990 6.913 -12.913) 14.681 36.512 ( 0.536 1.420 6.625) 6.797 ======================= Grid point 393 (82/182) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 0.001 8.146 0.596) 8.168 1.936 ( -0.527 1.248 -2.666) 2.990 2.309 ( -1.791 19.980 -6.677) 21.142 2.924 ( -0.634 -10.325 6.191) 12.055 3.544 ( -0.268 1.385 -2.480) 2.853 3.908 ( 6.358 0.683 -1.079) 6.485 4.849 ( 10.338 5.190 1.731) 11.696 5.937 ( -6.971 -10.303 -1.486) 12.528 6.247 ( -1.773 0.101 0.316) 1.804 21.219 ( -3.287 1.670 4.144) 5.547 22.290 ( 4.312 1.273 -15.001) 15.660 36.532 ( 1.341 -0.591 2.197) 2.641 ======================= Grid point 394 (83/182) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.985 5.382 -2.302) 5.936 2.016 ( 6.254 4.640 2.537) 8.190 2.425 ( -2.227 6.398 -0.973) 6.844 2.851 ( -0.782 1.776 -0.449) 1.992 3.485 ( -9.383 3.136 -0.506) 9.906 3.961 ( 2.902 -4.800 -5.265) 7.693 5.053 ( 7.444 0.263 1.527) 7.603 5.750 ( -2.017 -7.802 -0.617) 8.082 6.230 ( -0.765 0.969 0.759) 1.450 21.195 ( -1.855 2.924 4.849) 5.958 22.377 ( 6.516 -3.102 -15.176) 16.804 36.549 ( 2.175 -2.143 -0.643) 3.120 ======================= Grid point 395 (84/182) ======================= q-point: (-0.54 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 3.179 2.119 -4.512) 5.912 2.215 ( 8.498 4.624 5.713) 11.235 2.348 ( -3.037 -6.755 5.257) 9.082 2.950 ( 0.565 15.240 -7.442) 16.969 3.282 ( -15.456 -0.014 -0.789) 15.476 3.922 ( -1.900 -4.957 -4.695) 7.087 5.048 ( -3.957 -5.854 1.326) 7.189 5.772 ( 9.504 -2.034 -0.451) 9.729 6.239 ( 0.371 1.286 0.886) 1.605 21.212 ( 0.128 3.090 5.123) 5.984 22.441 ( 5.724 -6.124 -14.630) 16.861 36.564 ( 2.279 -2.749 -0.463) 3.601 ======================= Grid point 396 (85/182) ======================= q-point: (-0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 3.519 -2.644 -3.529) 5.642 2.128 ( -3.451 -11.349 2.532) 12.130 2.478 ( 6.113 7.538 5.629) 11.220 2.967 ( -14.012 -4.723 -2.499) 14.997 3.137 ( 0.875 15.274 -6.381) 16.576 3.790 ( -9.571 -1.271 -0.551) 9.671 4.878 ( -7.139 -6.057 1.385) 9.464 5.964 ( 12.309 -0.382 -1.198) 12.374 6.266 ( 1.455 0.913 0.583) 1.814 21.251 ( 1.016 2.021 4.697) 5.214 22.436 ( 1.516 -8.020 -13.745) 15.986 36.566 ( 0.903 -2.696 2.592) 3.847 ======================= Grid point 397 (86/182) ======================= q-point: (-0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -8.077 -11.078 4.970) 14.582 2.077 ( 2.731 -4.613 -7.058) 8.864 2.402 ( -11.193 -9.766 -1.718) 14.954 2.900 ( 5.983 6.415 2.465) 9.112 3.285 ( -1.374 11.454 -3.851) 12.162 3.584 ( -14.193 4.434 4.422) 15.513 4.698 ( -7.279 -4.726 0.464) 8.691 6.164 ( 10.590 -0.116 -1.593) 10.710 6.305 ( 2.409 0.042 0.076) 2.410 21.279 ( 0.638 0.581 4.445) 4.528 22.325 ( -4.678 -8.640 -11.866) 15.405 36.538 ( -1.220 -2.217 6.929) 7.377 ======================= Grid point 405 (87/182) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -3.038 8.561 2.724) 9.484 1.973 ( -4.125 0.123 -2.557) 4.855 2.516 ( -1.718 8.363 0.963) 8.592 2.872 ( -0.025 2.490 0.031) 2.490 3.425 ( 10.875 -4.531 -6.670) 13.538 3.823 ( 6.362 4.034 0.527) 7.552 4.795 ( 2.813 7.427 2.250) 8.255 5.952 ( -7.001 -10.804 -1.545) 12.966 6.270 ( -1.129 -0.836 0.777) 1.606 21.268 ( -0.860 0.005 3.193) 3.307 22.300 ( -3.448 2.661 -11.739) 12.521 36.526 ( -1.113 -0.019 1.682) 2.017 ======================= Grid point 406 (88/182) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -2.082 8.888 2.472) 9.457 1.961 ( 2.397 1.883 1.509) 3.401 2.463 ( -2.812 -8.419 7.480) 11.607 2.977 ( -1.346 18.239 -7.933) 19.935 3.551 ( 5.425 -0.842 -5.591) 7.836 3.870 ( 0.355 -4.314 -4.387) 6.164 4.941 ( 6.303 3.947 3.144) 8.074 5.729 ( -5.584 -9.843 -0.958) 11.357 6.250 ( -0.728 0.163 1.571) 1.739 21.255 ( -1.479 1.779 2.658) 3.524 22.277 ( 0.853 -2.124 -9.891) 10.153 36.507 ( 0.092 -1.719 -2.921) 3.391 ======================= Grid point 407 (89/182) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -3.489 6.476 0.772) 7.396 2.106 ( 8.866 3.979 5.587) 11.209 2.303 ( -2.553 -11.529 8.288) 14.427 3.146 ( -1.938 19.994 -9.875) 22.383 3.509 ( -10.635 -1.789 -4.449) 11.666 3.840 ( 4.429 -6.357 -6.693) 10.238 5.030 ( 0.988 -2.014 2.890) 3.658 5.622 ( 3.300 -4.580 -0.401) 5.659 6.247 ( -0.139 0.584 1.965) 2.055 21.254 ( -1.187 2.577 2.669) 3.895 22.290 ( 4.281 -4.694 -8.734) 10.800 36.501 ( 1.604 -2.171 -4.720) 5.437 ======================= Grid point 409 (90/182) ======================= q-point: (-0.54 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -1.785 2.355 -1.303) 3.229 2.081 ( -3.862 -10.941 5.686) 12.921 2.384 ( 11.108 5.289 8.562) 14.989 3.184 ( -16.818 -7.430 -7.049) 19.691 3.311 ( -2.304 15.661 -8.427) 17.933 3.860 ( 0.721 -0.992 -3.667) 3.866 4.943 ( -5.941 -3.509 2.947) 7.503 5.740 ( 11.673 -1.118 -0.872) 11.759 6.255 ( 0.537 0.282 1.643) 1.752 21.263 ( -0.306 1.443 2.878) 3.234 22.316 ( 3.816 -5.128 -9.652) 11.576 36.515 ( 1.989 -1.701 -2.818) 3.846 ======================= Grid point 420 (91/182) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 8.149 4.264 3.561) 9.863 2.038 ( -6.528 7.151 5.535) 11.153 2.222 ( -2.792 -12.577 8.118) 15.227 3.376 ( -0.911 17.274 -8.474) 19.262 3.506 ( 11.258 -3.265 -7.955) 14.166 3.747 ( -6.150 -7.247 -7.273) 11.968 5.004 ( 1.193 2.001 3.890) 4.534 5.573 ( -2.923 -4.745 -0.417) 5.588 6.252 ( -0.038 0.025 2.431) 2.431 21.283 ( 0.386 0.779 1.149) 1.440 22.229 ( -1.516 -1.875 -5.462) 5.971 36.476 ( -0.664 -0.989 -6.456) 6.565 ======================= Grid point 543 (92/182) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.000 0.000 20.078) 20.078 1.410 ( -0.000 -0.000 20.078) 20.078 1.762 ( 0.000 -0.000 24.296) 24.296 2.986 ( -0.000 -0.000 -9.588) 9.588 2.986 ( 0.000 0.000 -9.588) 9.588 3.800 ( -0.000 0.000 -6.481) 6.481 4.297 ( -0.000 0.000 3.188) 3.188 6.501 ( 0.000 0.000 0.809) 0.809 6.501 ( 0.000 -0.000 0.809) 0.809 21.567 ( 0.000 0.000 15.020) 15.020 21.567 ( -0.000 -0.000 15.020) 15.020 37.914 ( 0.000 0.000 1.928) 1.928 ======================= Grid point 544 (93/182) ======================= q-point: ( 0.08 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -2.283 -1.318 19.300) 19.479 1.417 ( -3.535 -2.041 22.439) 22.807 2.036 ( 18.342 10.590 14.496) 25.665 2.871 ( -4.196 -2.422 -7.427) 8.867 3.107 ( 5.115 2.953 -8.494) 10.346 3.743 ( -3.720 -2.148 -3.838) 5.761 4.266 ( -1.355 -0.782 2.683) 3.105 6.468 ( -2.239 -1.293 0.780) 2.701 6.515 ( 0.054 0.031 0.027) 0.068 21.586 ( -0.414 -0.239 13.365) 13.373 21.606 ( 3.656 2.111 11.378) 12.135 37.440 ( -29.166 -16.839 13.409) 36.249 ======================= Grid point 545 (94/182) ======================= q-point: ( 0.15 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 1.657 0.957 15.137) 15.258 1.355 ( -1.218 -0.703 18.538) 18.591 2.321 ( 0.897 0.518 -5.776) 5.868 2.913 ( 11.819 6.824 6.955) 15.318 3.216 ( 4.180 2.414 -6.527) 8.118 3.684 ( -0.838 -0.484 -0.341) 1.026 4.269 ( 1.771 1.022 0.155) 2.050 6.402 ( -3.320 -1.917 0.427) 3.857 6.487 ( -2.631 -1.519 -0.762) 3.132 21.545 ( -3.089 -1.783 10.301) 10.901 21.686 ( 2.968 1.713 4.239) 5.451 36.920 ( -14.313 -8.264 15.865) 22.910 ======================= Grid point 546 (95/182) ======================= q-point: ( 0.23 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 3.166 1.828 9.208) 9.907 1.366 ( 1.979 1.143 10.088) 10.343 2.181 ( -8.607 -4.969 -8.399) 13.012 3.283 ( 15.086 8.710 4.362) 17.958 3.294 ( 2.405 1.389 -3.782) 4.692 3.705 ( 2.639 1.524 3.956) 4.994 4.358 ( 6.365 3.675 -1.386) 7.479 6.321 ( -3.513 -2.028 -0.069) 4.057 6.391 ( -5.570 -3.216 -1.267) 6.555 21.452 ( -4.611 -2.662 7.653) 9.323 21.747 ( 2.547 1.470 -4.151) 5.087 36.731 ( -3.611 -2.085 12.708) 13.375 ======================= Grid point 547 (96/182) ======================= q-point: ( 0.31 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 3.280 1.894 3.095) 4.891 1.437 ( 4.066 2.348 1.065) 4.815 2.027 ( -3.479 -2.008 -3.183) 5.125 3.324 ( 0.228 0.131 -0.536) 0.597 3.483 ( 1.818 1.050 -1.092) 2.366 3.811 ( 5.848 3.376 3.199) 7.472 4.579 ( 12.486 7.209 -0.095) 14.417 6.232 ( -8.002 -4.620 -1.259) 9.326 6.246 ( -2.815 -1.625 -0.499) 3.288 21.348 ( -4.001 -2.310 6.584) 8.043 21.817 ( 3.648 2.106 -12.025) 12.741 36.693 ( -0.471 -0.272 9.532) 9.548 ======================= Grid point 548 (97/182) ======================= q-point: ( 0.38 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 3.748 2.164 -2.340) 4.920 1.552 ( 5.789 3.342 -4.831) 8.247 2.044 ( 4.852 2.801 2.130) 5.994 3.305 ( -1.865 -1.077 2.751) 3.494 3.419 ( -6.494 -3.749 0.174) 7.501 3.922 ( 3.264 1.885 -3.518) 5.156 4.895 ( 13.439 7.759 0.756) 15.536 6.033 ( -8.653 -4.996 -0.571) 10.007 6.195 ( -1.551 -0.896 -0.760) 1.946 21.280 ( -1.687 -0.974 6.838) 7.110 21.920 ( 5.187 2.995 -17.932) 18.906 36.689 ( 0.009 0.005 6.416) 6.416 ======================= Grid point 549 (98/182) ======================= q-point: ( 0.46 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 5.470 3.158 -6.431) 9.014 1.702 ( 7.034 4.061 -7.514) 11.065 2.230 ( 10.307 5.951 5.181) 12.980 3.207 ( -11.185 -6.458 -0.242) 12.917 3.239 ( -3.783 -2.184 5.592) 7.096 3.957 ( -0.379 -0.219 -5.691) 5.708 5.136 ( 5.712 3.298 0.178) 6.599 5.875 ( -3.545 -2.047 0.331) 4.107 6.175 ( -0.112 -0.065 -0.897) 0.906 21.271 ( 0.811 0.468 7.209) 7.270 22.047 ( 5.485 3.167 -21.468) 22.383 36.697 ( 0.759 0.438 4.155) 4.247 ======================= Grid point 550 (99/182) ======================= q-point: (-0.46 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 7.451 4.302 -8.714) 12.246 1.873 ( 7.631 4.406 -9.878) 13.237 2.453 ( 5.928 3.423 5.329) 8.675 2.954 ( -7.914 -4.569 -0.034) 9.139 3.130 ( -5.646 -3.260 7.653) 10.054 3.896 ( -5.017 -2.897 -4.173) 7.140 5.117 ( -6.313 -3.645 0.293) 7.295 5.913 ( 6.034 3.484 -0.109) 6.968 6.189 ( 1.276 0.737 -1.003) 1.782 21.308 ( 2.102 1.214 6.820) 7.239 22.157 ( 3.622 2.091 -22.544) 22.929 36.725 ( 1.564 0.903 3.905) 4.303 ======================= Grid point 551 (100/182) ======================= q-point: (-0.38 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 7.605 4.391 -8.972) 12.554 2.038 ( 4.808 2.776 -12.116) 13.327 2.367 ( -9.108 -5.258 0.014) 10.516 2.981 ( -7.092 -4.094 8.554) 11.842 2.983 ( 7.663 4.424 4.508) 9.931 3.723 ( -9.604 -5.545 0.789) 11.117 4.921 ( -9.450 -5.456 -0.092) 10.912 6.085 ( 7.770 4.486 -0.965) 9.023 6.233 ( 2.468 1.425 -1.076) 3.046 21.357 ( 1.970 1.137 6.023) 6.438 22.202 ( 0.106 0.061 -20.724) 20.724 36.759 ( 1.088 0.628 5.797) 5.931 ======================= Grid point 552 (101/182) ======================= q-point: (-0.31 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -14.324 -8.270 -4.215) 17.068 2.089 ( 3.850 2.223 -5.761) 7.277 2.377 ( 7.893 4.557 -9.101) 12.880 2.818 ( -6.255 -3.611 6.593) 9.780 3.110 ( -0.539 -0.311 3.694) 3.746 3.515 ( -5.111 -2.951 8.174) 10.082 4.703 ( -9.235 -5.332 -1.460) 10.763 6.251 ( 6.388 3.688 -1.220) 7.476 6.300 ( 3.247 1.875 -0.993) 3.878 21.395 ( 1.339 0.773 6.080) 6.273 22.160 ( -3.627 -2.094 -15.485) 16.042 36.770 ( 0.002 0.001 8.852) 8.852 ======================= Grid point 553 (102/182) ======================= q-point: (-0.23 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -13.913 -8.033 2.307) 16.230 2.081 ( -4.946 -2.856 3.984) 6.963 2.517 ( -0.212 -0.122 -7.789) 7.793 2.731 ( -0.647 -0.373 -1.334) 1.529 2.961 ( -5.461 -3.153 6.103) 8.775 3.542 ( 4.434 2.560 6.861) 8.561 4.498 ( -8.250 -4.763 -2.335) 9.808 6.377 ( 4.438 2.562 -0.904) 5.204 6.378 ( 3.343 1.930 -0.645) 3.913 21.424 ( 1.281 0.740 7.941) 8.078 22.042 ( -6.329 -3.654 -7.208) 10.264 36.784 ( 2.262 1.306 12.238) 12.514 ======================= Grid point 554 (103/182) ======================= q-point: (-0.15 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -7.749 -4.474 11.757) 14.775 1.887 ( -10.738 -6.200 12.874) 17.874 2.286 ( -15.369 -8.873 8.875) 19.842 2.773 ( 3.470 2.003 -7.754) 8.727 3.008 ( 5.411 3.124 -3.732) 7.278 3.643 ( 4.072 2.351 2.206) 5.193 4.336 ( -5.231 -3.020 -1.085) 6.137 6.449 ( 2.615 1.510 -0.085) 3.021 6.457 ( 2.438 1.407 -0.312) 2.832 21.461 ( 1.974 1.140 11.192) 11.422 21.877 ( -7.756 -4.478 2.215) 9.225 36.942 ( 13.142 7.588 15.672) 21.815 ======================= Grid point 555 (104/182) ======================= q-point: (-0.08 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 3.670 2.119 20.222) 20.662 1.628 ( -10.874 -6.278 17.693) 21.696 1.944 ( -12.722 -7.345 18.607) 23.707 2.870 ( 4.704 2.716 -9.637) 11.062 3.072 ( -0.956 -0.552 -7.797) 7.875 3.739 ( 4.199 2.424 -3.332) 5.883 4.276 ( 0.095 0.055 2.284) 2.286 6.491 ( 0.662 0.382 0.319) 0.828 6.494 ( 1.187 0.685 0.478) 1.452 21.514 ( 2.522 1.456 14.137) 14.434 21.693 ( -7.707 -4.449 10.447) 13.724 37.444 ( 28.737 16.591 13.377) 35.777 ======================= Grid point 557 (105/182) ======================= q-point: ( 0.08 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 1.707 2.395 15.629) 15.903 1.600 ( -12.231 13.952 18.080) 25.907 2.260 ( 10.090 9.773 4.012) 14.609 2.825 ( 2.937 -0.462 -1.536) 3.347 3.118 ( 5.762 -2.800 -6.728) 9.290 3.680 ( -0.855 -3.511 -0.178) 3.618 4.285 ( -0.336 3.455 0.261) 3.481 6.437 ( -2.823 -1.901 0.381) 3.425 6.491 ( -0.274 -2.426 -0.430) 2.479 21.503 ( 1.449 -3.864 11.478) 12.197 21.763 ( -2.259 8.764 5.629) 10.658 37.030 ( -11.148 -17.963 16.242) 26.660 ======================= Grid point 558 (106/182) ======================= q-point: ( 0.15 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 2.225 6.822 8.409) 11.054 1.552 ( -9.702 14.867 14.618) 22.997 2.268 ( -7.205 -5.125 -9.560) 13.022 3.085 ( 16.129 8.011 5.434) 18.811 3.207 ( 7.617 -1.766 -3.332) 8.500 3.659 ( 1.988 -2.078 2.902) 4.085 4.343 ( 1.620 6.320 -1.357) 6.664 6.361 ( -3.470 -2.314 -0.007) 4.171 6.429 ( -3.046 -4.060 -1.031) 5.179 21.466 ( -1.192 -4.048 8.013) 9.057 21.797 ( -2.619 7.217 -1.066) 7.751 36.776 ( -5.341 -5.110 13.690) 15.558 ======================= Grid point 559 (107/182) ======================= q-point: ( 0.23 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 1.511 7.822 2.169) 8.257 1.561 ( -6.788 15.469 7.613) 18.529 2.081 ( -6.183 -4.447 -6.181) 9.808 3.249 ( 5.388 -4.901 -2.524) 7.708 3.420 ( 7.899 3.406 0.293) 8.607 3.730 ( 6.750 1.661 5.230) 8.699 4.484 ( 6.743 8.187 -0.746) 10.633 6.265 ( -4.298 -4.867 -1.021) 6.573 6.317 ( -4.735 -2.816 -0.649) 5.547 21.388 ( -3.292 -2.892 5.862) 7.319 21.830 ( -0.779 5.862 -8.170) 10.086 36.695 ( -1.315 -1.695 10.369) 10.589 ======================= Grid point 560 (108/182) ======================= q-point: ( 0.31 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -0.021 6.380 1.221) 6.496 1.632 ( -3.185 15.946 -2.883) 16.514 2.016 ( 0.942 1.596 -0.611) 1.951 3.248 ( 1.524 -7.492 2.524) 8.051 3.484 ( -0.488 -0.528 -2.195) 2.310 3.864 ( 4.959 1.437 -0.805) 5.226 4.741 ( 12.396 8.160 1.023) 14.876 6.096 ( -6.687 -8.274 -1.293) 10.717 6.239 ( -3.187 0.340 -0.221) 3.213 21.311 ( -2.866 -1.176 5.495) 6.308 21.895 ( 1.977 5.140 -13.995) 15.040 36.667 ( 0.269 -2.675 6.933) 7.436 ======================= Grid point 561 (109/182) ======================= q-point: ( 0.38 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 0.432 5.274 -1.037) 5.392 1.767 ( 0.359 15.836 -7.110) 17.362 2.136 ( 7.175 6.799 2.741) 10.258 3.152 ( -1.600 -11.376 5.151) 12.590 3.418 ( -7.319 1.510 -1.464) 7.615 3.923 ( 2.539 -2.092 -5.347) 6.278 5.025 ( 10.997 4.861 0.888) 12.056 5.900 ( -5.282 -7.838 -0.399) 9.460 6.205 ( -1.923 1.614 -0.242) 2.523 21.275 ( -0.746 0.391 6.032) 6.090 21.998 ( 4.072 4.277 -17.906) 18.855 36.651 ( 1.861 -3.981 3.831) 5.830 ======================= Grid point 562 (110/182) ======================= q-point: ( 0.46 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 3.525 2.705 -4.723) 6.485 1.953 ( 1.502 17.407 -8.288) 19.338 2.358 ( 8.850 6.223 4.969) 11.905 2.977 ( -4.229 -11.065 3.754) 12.426 3.272 ( -10.418 0.831 1.126) 10.511 3.912 ( -0.464 -4.026 -5.609) 6.920 5.148 ( -0.098 -1.965 0.445) 2.017 5.820 ( 3.999 -3.122 -0.007) 5.073 6.203 ( -0.662 2.489 -0.284) 2.591 21.289 ( 1.263 1.157 6.227) 6.458 22.108 ( 4.203 2.457 -19.957) 20.542 36.659 ( 3.804 -4.060 2.393) 6.057 ======================= Grid point 564 (111/182) ======================= q-point: (-0.46 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 7.512 -0.389 -7.600) 10.693 2.150 ( 0.106 16.892 -9.762) 19.511 2.430 ( -3.569 -5.856 3.709) 7.797 2.909 ( 4.466 2.191 3.222) 5.927 3.083 ( -9.375 -3.216 4.483) 10.878 3.818 ( -5.745 -3.936 -2.372) 7.357 5.018 ( -7.968 -5.718 0.613) 9.826 5.946 ( 10.160 0.113 -0.892) 10.199 6.230 ( 0.637 2.770 -0.414) 2.872 21.331 ( 2.057 0.945 5.694) 6.127 22.177 ( 2.185 -0.356 -19.938) 20.061 36.696 ( 4.443 -3.372 3.429) 6.548 ======================= Grid point 565 (112/182) ======================= q-point: (-0.38 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 6.477 -4.714 -8.594) 11.749 2.113 ( -9.637 -5.023 -2.743) 11.208 2.394 ( -0.207 9.794 -5.809) 11.389 2.859 ( -5.962 -6.890 4.098) 9.991 3.107 ( 5.780 7.118 4.865) 10.379 3.643 ( -10.286 -1.387 3.780) 11.046 4.807 ( -9.120 -5.702 -0.320) 10.761 6.129 ( 9.780 0.591 -1.476) 9.908 6.279 ( 1.922 2.320 -0.550) 3.063 21.372 ( 1.866 0.305 5.258) 5.587 22.169 ( -0.935 -3.418 -17.144) 17.506 36.733 ( 2.963 -2.695 6.355) 7.512 ======================= Grid point 566 (113/182) ======================= q-point: (-0.31 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -12.733 -9.437 -1.067) 15.885 2.068 ( 2.151 -3.717 -1.657) 4.603 2.388 ( 0.231 -9.819 -3.057) 10.287 2.813 ( 0.511 8.415 -4.035) 9.347 3.159 ( -9.690 5.329 5.190) 12.216 3.526 ( -1.193 3.154 8.276) 8.936 4.596 ( -8.765 -5.171 -1.717) 10.320 6.287 ( 7.487 0.628 -1.386) 7.640 6.341 ( 3.077 1.394 -0.544) 3.421 21.404 ( 1.670 0.149 6.115) 6.341 22.080 ( -3.737 -5.755 -11.139) 13.083 36.748 ( 1.870 -1.783 9.906) 10.238 ======================= Grid point 567 (114/182) ======================= q-point: (-0.23 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -11.164 -5.939 6.049) 14.017 1.902 ( -7.647 -15.729 11.983) 21.200 2.357 ( 3.763 -6.871 -7.700) 10.984 2.890 ( -9.617 9.871 -0.034) 13.781 3.031 ( -3.085 8.183 0.872) 8.788 3.601 ( 3.487 3.032 4.622) 6.536 4.407 ( -7.138 -4.160 -1.959) 8.491 6.387 ( 4.082 -0.577 -0.326) 4.135 6.420 ( 4.261 1.352 -0.791) 4.539 21.441 ( 2.068 1.109 8.574) 8.889 21.935 ( -5.499 -6.775 -2.800) 9.164 36.799 ( 6.616 -0.056 13.492) 15.027 ======================= Grid point 572 (115/182) ======================= q-point: ( 0.15 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -0.660 12.575 1.423) 12.672 1.888 ( -8.994 15.631 8.148) 19.789 2.167 ( -9.162 -1.984 -7.638) 12.092 3.051 ( 9.781 -7.360 -5.760) 13.528 3.292 ( 10.939 4.675 4.010) 12.554 3.617 ( 6.012 -0.699 6.401) 8.809 4.506 ( 1.514 9.379 -1.294) 9.588 6.286 ( -4.237 -6.045 -1.289) 7.494 6.349 ( -2.373 -2.930 -0.383) 3.790 21.403 ( -1.592 -2.267 5.582) 6.232 21.945 ( -3.995 7.182 -7.531) 11.147 36.713 ( -2.743 -1.868 10.321) 10.841 ======================= Grid point 573 (116/182) ======================= q-point: ( 0.23 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -1.976 9.601 -0.196) 9.804 1.892 ( -5.791 10.238 2.319) 11.989 2.082 ( -4.935 11.180 -3.492) 12.710 3.108 ( 5.399 -8.879 0.287) 10.396 3.410 ( 5.448 -3.774 -2.185) 6.978 3.778 ( 7.314 2.536 1.932) 7.978 4.663 ( 6.093 9.209 0.954) 11.084 6.118 ( -6.105 -9.008 -1.704) 11.014 6.290 ( -2.380 -0.506 0.157) 2.438 21.346 ( -2.515 -1.332 3.790) 4.740 21.956 ( -2.115 6.229 -10.736) 12.591 36.648 ( -1.966 -3.333 6.474) 7.542 ======================= Grid point 574 (117/182) ======================= q-point: ( 0.31 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -2.068 9.259 1.427) 9.594 1.919 ( -0.501 8.378 1.354) 8.502 2.186 ( -1.511 18.041 -4.632) 18.688 3.051 ( 0.217 -11.317 5.664) 12.657 3.463 ( 3.098 -1.698 -5.157) 6.251 3.854 ( 1.853 -2.569 -4.039) 5.133 4.890 ( 9.892 6.556 2.111) 12.054 5.909 ( -6.270 -9.981 -1.197) 11.848 6.256 ( -1.901 1.247 0.592) 2.349 21.300 ( -1.768 -0.004 3.532) 3.950 22.002 ( 0.768 5.025 -12.486) 13.481 36.580 ( -0.206 -5.955 2.357) 6.408 ======================= Grid point 575 (118/182) ======================= q-point: ( 0.38 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -3.718 8.075 1.032) 8.950 2.068 ( 5.527 11.589 1.295) 12.905 2.353 ( 0.630 14.466 -3.269) 14.844 2.918 ( -1.843 -10.065 5.314) 11.530 3.436 ( -6.306 -0.165 -4.250) 7.607 3.836 ( 2.482 -6.369 -6.722) 9.587 5.085 ( 6.078 1.246 1.511) 6.385 5.739 ( -1.300 -7.608 -0.372) 7.727 6.247 ( -1.248 2.298 0.880) 2.759 21.289 ( -0.057 0.851 3.940) 4.031 22.075 ( 2.526 3.067 -13.622) 14.190 36.536 ( 3.049 -6.909 -0.527) 7.570 ======================= Grid point 576 (119/182) ======================= q-point: (-0.54 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -1.555 4.992 -2.054) 5.618 2.303 ( 4.698 14.913 -0.843) 15.658 2.408 ( -2.818 -3.566 3.687) 5.852 2.873 ( 2.454 4.251 0.178) 4.912 3.239 ( -12.412 -4.920 -2.916) 13.666 3.821 ( 1.205 -4.157 -5.216) 6.778 5.077 ( -4.456 -4.387 1.494) 6.429 5.761 ( 8.936 -2.550 -0.650) 9.315 6.256 ( -0.465 2.377 0.821) 2.558 21.310 ( 1.275 0.736 4.022) 4.283 22.135 ( 2.127 0.166 -14.529) 14.685 36.552 ( 6.018 -5.880 -0.663) 8.440 ======================= Grid point 577 (120/182) ======================= q-point: (-0.46 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 2.259 1.001 -5.168) 5.728 2.201 ( -8.692 -10.260 3.021) 13.782 2.516 ( 0.363 11.527 -2.655) 11.834 2.915 ( -8.180 -6.335 -1.375) 10.437 3.080 ( 4.423 8.014 1.165) 9.227 3.775 ( -4.296 -0.002 -1.207) 4.462 4.906 ( -8.475 -4.951 1.385) 9.913 5.936 ( 11.809 -0.819 -1.448) 11.925 6.277 ( 0.540 1.542 0.440) 1.692 21.341 ( 1.752 -0.062 3.766) 4.154 22.140 ( 0.005 -3.156 -14.533) 14.872 36.614 ( 6.350 -4.075 2.055) 7.819 ======================= Grid point 578 (121/182) ======================= q-point: (-0.38 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -3.880 -7.054 -3.998) 8.989 2.001 ( -1.437 -4.408 -0.253) 4.643 2.378 ( -11.482 -13.562 -0.186) 17.771 2.890 ( 2.113 10.784 -3.580) 11.558 3.259 ( 3.696 7.843 1.990) 8.895 3.677 ( -8.666 4.184 4.063) 10.446 4.704 ( -9.300 -4.161 0.164) 10.190 6.129 ( 10.660 -0.328 -1.751) 10.807 6.306 ( 1.781 0.261 0.022) 1.800 21.368 ( 1.978 -0.658 4.049) 4.554 22.072 ( -2.500 -5.885 -12.391) 13.943 36.675 ( 4.153 -2.500 6.238) 7.900 ======================= Grid point 586 (122/182) ======================= q-point: ( 0.23 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 0.795 4.728 -2.044) 5.212 2.009 ( -3.736 7.924 5.043) 10.108 2.475 ( -4.944 19.740 -3.545) 20.656 2.917 ( 3.096 -8.244 2.560) 9.171 3.296 ( 9.054 -7.113 -4.966) 12.539 3.805 ( 2.533 -0.216 -2.274) 3.411 4.843 ( 4.087 8.601 2.318) 9.801 5.920 ( -6.754 -10.336 -1.534) 12.442 6.286 ( -0.647 0.069 0.842) 1.064 21.328 ( -1.662 -0.663 2.503) 3.077 22.064 ( -2.138 4.196 -10.837) 11.816 36.559 ( -4.195 -5.294 1.459) 6.910 ======================= Grid point 587 (123/182) ======================= q-point: ( 0.31 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -0.280 10.277 2.670) 10.622 2.040 ( 1.948 5.679 6.298) 8.701 2.552 ( -4.504 8.133 -0.119) 9.298 2.878 ( -1.069 1.734 -0.360) 2.069 3.412 ( 8.437 -3.442 -7.856) 12.031 3.758 ( -2.740 -6.952 -6.507) 9.908 5.003 ( 5.695 4.728 2.833) 7.926 5.711 ( -4.980 -9.251 -0.795) 10.536 6.283 ( -0.606 1.264 1.605) 2.131 21.303 ( -0.826 0.174 1.867) 2.049 22.083 ( 0.089 2.908 -8.638) 9.115 36.446 ( -1.190 -6.688 -2.911) 7.390 ======================= Grid point 588 (124/182) ======================= q-point: ( 0.38 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -7.685 9.121 3.287) 12.372 2.239 ( 10.640 6.066 7.405) 14.312 2.456 ( -4.344 -7.719 6.220) 10.823 2.960 ( -1.229 16.254 -7.743) 18.045 3.386 ( -9.594 -5.605 -7.367) 13.332 3.691 ( 6.667 -7.073 -7.746) 12.429 5.086 ( 0.138 -0.695 2.554) 2.651 5.614 ( 3.238 -4.560 -0.365) 5.604 6.287 ( -0.629 1.464 1.903) 2.482 21.302 ( 0.261 0.391 1.861) 1.919 22.114 ( 0.860 0.897 -8.015) 8.111 36.403 ( 3.581 -5.573 -4.748) 8.150 ======================= Grid point 590 (125/182) ======================= q-point: (-0.54 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -6.269 5.339 0.579) 8.255 2.214 ( -5.756 -11.689 6.886) 14.737 2.540 ( 8.518 7.257 6.059) 12.725 3.029 ( -12.342 -6.025 -7.253) 15.532 3.152 ( -1.709 10.614 -6.861) 12.753 3.766 ( 4.807 -1.371 -5.545) 7.465 5.002 ( -6.613 -2.360 2.708) 7.525 5.722 ( 10.875 -1.294 -0.925) 10.991 6.288 ( -0.454 0.688 1.568) 1.772 21.315 ( 0.937 -0.217 2.026) 2.242 22.118 ( -0.342 -1.649 -9.267) 9.418 36.455 ( 6.951 -3.103 -2.987) 8.177 ======================= Grid point 601 (126/182) ======================= q-point: ( 0.31 0.31 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 9.661 6.535 4.522) 12.509 2.179 ( -6.441 7.963 8.120) 13.070 2.400 ( -2.783 -13.009 9.249) 16.203 3.188 ( -2.006 18.051 -9.721) 20.600 3.327 ( 13.002 -4.375 -9.486) 16.679 3.586 ( -8.339 -9.477 -8.400) 15.163 5.077 ( 1.395 2.293 3.177) 4.159 5.565 ( -2.728 -4.430 -0.356) 5.215 6.301 ( 0.216 0.474 2.318) 2.376 21.304 ( -0.161 -0.054 0.923) 0.938 22.117 ( -0.019 0.598 -5.279) 5.313 36.341 ( -1.849 -3.034 -6.490) 7.398 ======================= Grid point 724 (127/182) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.000 0.000 14.528) 14.528 1.767 ( 0.000 0.000 14.528) 14.528 2.175 ( 0.000 -0.000 15.732) 15.732 2.787 ( 0.000 0.000 -9.322) 9.322 2.787 ( -0.000 -0.000 -9.322) 9.322 3.663 ( 0.000 0.000 -6.305) 6.305 4.350 ( 0.000 0.000 1.950) 1.950 6.515 ( 0.000 -0.000 0.501) 0.501 6.515 ( 0.000 0.000 0.501) 0.501 21.819 ( 0.000 0.000 9.181) 9.181 21.819 ( -0.000 0.000 9.181) 9.181 37.947 ( -0.000 0.000 1.186) 1.186 ======================= Grid point 725 (128/182) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -3.374 -1.948 16.337) 16.795 1.829 ( -1.375 -0.794 17.450) 17.522 2.185 ( -0.137 -0.079 -0.781) 0.797 2.800 ( 6.813 3.933 1.273) 7.969 2.912 ( 5.879 3.395 -10.416) 12.433 3.644 ( -1.066 -0.615 -5.080) 5.227 4.315 ( -2.264 -1.307 1.931) 3.249 6.484 ( -2.278 -1.315 0.743) 2.733 6.514 ( -0.713 -0.412 -0.156) 0.838 21.802 ( -2.541 -1.467 7.465) 8.021 21.812 ( -0.171 -0.099 8.253) 8.255 37.631 ( -21.955 -12.676 5.937) 26.037 ======================= Grid point 726 (129/182) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -1.677 -0.968 15.185) 15.308 1.730 ( -5.849 -3.377 17.715) 18.959 2.136 ( -4.058 -2.343 -11.074) 12.024 3.051 ( 5.961 3.441 -9.599) 11.811 3.056 ( 12.992 7.501 5.346) 15.926 3.656 ( 2.775 1.602 -1.755) 3.653 4.283 ( 0.131 0.075 1.041) 1.052 6.414 ( -3.571 -2.061 0.749) 4.190 6.471 ( -3.108 -1.795 -0.739) 3.664 21.709 ( -5.243 -3.027 5.479) 8.165 21.784 ( -2.347 -1.355 5.009) 5.695 37.171 ( -15.052 -8.690 8.737) 19.453 ======================= Grid point 727 (130/182) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -1.303 -0.752 11.939) 12.033 1.597 ( -5.131 -2.962 11.465) 12.905 2.031 ( -3.852 -2.224 -5.561) 7.121 3.180 ( 4.962 2.865 -7.390) 9.351 3.313 ( 8.286 4.784 -1.265) 9.652 3.762 ( 5.006 2.890 1.418) 5.952 4.353 ( 6.639 3.833 0.837) 7.711 6.326 ( -3.848 -2.222 0.567) 4.479 6.369 ( -5.653 -3.264 -0.881) 6.587 21.577 ( -5.664 -3.270 4.423) 7.896 21.714 ( -3.262 -1.883 0.832) 3.857 36.944 ( -5.584 -3.224 7.943) 10.231 ======================= Grid point 728 (131/182) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -1.951 -1.127 5.800) 6.223 1.540 ( -1.493 -0.862 7.470) 7.666 2.000 ( 1.701 0.982 0.541) 2.037 3.275 ( 3.170 1.830 -4.308) 5.653 3.430 ( 1.644 0.949 -4.098) 4.516 3.832 ( 1.119 0.646 -0.927) 1.590 4.595 ( 13.265 7.659 1.454) 15.386 6.214 ( -7.550 -4.359 -0.498) 8.733 6.244 ( -3.120 -1.801 0.275) 3.613 21.463 ( -3.901 -2.252 4.527) 6.386 21.654 ( -1.590 -0.918 -3.687) 4.119 36.859 ( -2.636 -1.522 6.460) 7.141 ======================= Grid point 729 (132/182) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -0.700 -0.404 2.443) 2.573 1.513 ( 1.955 1.129 1.182) 2.548 2.119 ( 8.438 4.872 5.035) 10.967 3.324 ( 0.997 0.575 -0.922) 1.475 3.375 ( -6.490 -3.747 -4.579) 8.782 3.846 ( 0.591 0.341 -3.486) 3.552 4.910 ( 12.814 7.398 0.638) 14.810 6.031 ( -7.846 -4.530 0.280) 9.065 6.186 ( -1.794 -1.036 -0.063) 2.072 21.403 ( -1.333 -0.769 4.982) 5.214 21.648 ( 1.050 0.606 -8.193) 8.282 36.803 ( -2.156 -1.245 4.592) 5.224 ======================= Grid point 730 (133/182) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 2.028 1.171 -2.439) 3.381 1.584 ( 3.845 2.220 -3.604) 5.718 2.367 ( 11.904 6.873 7.865) 15.837 3.153 ( -11.671 -6.738 -5.119) 14.416 3.320 ( -1.351 -0.780 2.287) 2.768 3.856 ( -0.109 -0.063 -3.854) 3.856 5.138 ( 5.524 3.189 -0.040) 6.379 5.885 ( -3.506 -2.024 0.654) 4.101 6.162 ( -0.328 -0.189 -0.425) 0.569 21.396 ( 0.539 0.311 4.802) 4.842 21.695 ( 2.753 1.589 -12.326) 12.729 36.769 ( -0.482 -0.278 2.841) 2.895 ======================= Grid point 731 (134/182) ======================= q-point: (-0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 5.435 3.138 -6.356) 8.932 1.684 ( 4.681 2.703 -8.060) 9.705 2.553 ( -1.258 -0.726 2.811) 3.164 2.946 ( -0.808 -0.467 0.648) 1.136 3.261 ( -3.790 -2.188 5.088) 6.711 3.830 ( -2.283 -1.318 -2.248) 3.465 5.125 ( -6.039 -3.487 0.472) 6.989 5.909 ( 5.057 2.920 -0.378) 5.851 6.170 ( 1.075 0.621 -0.791) 1.472 21.418 ( 1.249 0.721 3.825) 4.088 21.763 ( 2.908 1.679 -15.241) 15.606 36.787 ( 1.948 1.125 2.087) 3.068 ======================= Grid point 732 (135/182) ======================= q-point: (-0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 7.137 4.120 -8.885) 12.118 1.793 ( 4.098 2.366 -11.452) 12.391 2.332 ( -11.808 -6.817 -3.629) 14.109 3.097 ( 8.316 4.801 6.809) 11.771 3.146 ( -6.059 -3.498 7.431) 10.207 3.751 ( -4.226 -2.440 1.732) 5.178 4.920 ( -10.541 -6.086 -0.035) 12.172 6.064 ( 7.386 4.264 -1.100) 8.599 6.211 ( 2.365 1.366 -1.085) 2.939 21.450 ( 1.506 0.870 2.933) 3.410 21.823 ( 2.220 1.282 -15.693) 15.901 36.847 ( 2.846 1.643 2.736) 4.276 ======================= Grid point 733 (136/182) ======================= q-point: (-0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -5.793 -3.345 -6.139) 9.080 1.921 ( 6.178 3.567 -9.875) 12.182 2.191 ( 1.605 0.926 -8.617) 8.814 2.986 ( -7.506 -4.334 9.019) 12.508 3.206 ( -0.215 -0.124 5.681) 5.687 3.671 ( -1.615 -0.932 6.828) 7.078 4.669 ( -10.714 -6.186 -1.868) 12.512 6.228 ( 6.570 3.793 -1.022) 7.655 6.278 ( 3.368 1.944 -1.172) 4.061 21.492 ( 2.265 1.308 3.269) 4.187 21.867 ( 1.565 0.903 -12.813) 12.940 36.907 ( 2.341 1.351 4.422) 5.182 ======================= Grid point 734 (137/182) ======================= q-point: (-0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -5.909 -3.411 4.832) 8.361 2.029 ( 2.711 1.565 -8.028) 8.617 2.299 ( 4.707 2.718 -12.734) 13.845 2.814 ( -6.764 -3.905 8.317) 11.409 3.108 ( -6.188 -3.573 7.510) 10.366 3.673 ( 0.571 0.330 5.609) 5.648 4.444 ( -8.143 -4.701 -2.911) 9.843 6.362 ( 3.719 2.147 -0.959) 4.400 6.362 ( 4.930 2.846 -0.520) 5.716 21.560 ( 3.622 2.091 5.165) 6.646 21.896 ( 0.891 0.515 -7.000) 7.075 36.978 ( 4.736 2.734 6.520) 8.510 ======================= Grid point 735 (138/182) ======================= q-point: (-0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.204 0.118 14.246) 14.248 2.029 ( -2.874 -1.659 -0.471) 3.352 2.324 ( -2.941 -1.698 -5.699) 6.634 2.702 ( -2.437 -1.407 2.326) 3.651 3.003 ( -2.607 -1.505 3.488) 4.607 3.662 ( -1.287 -0.743 -0.397) 1.538 4.317 ( -2.458 -1.419 -0.766) 2.940 6.443 ( 3.125 1.804 -0.497) 3.643 6.454 ( 2.945 1.700 0.042) 3.401 21.657 ( 4.567 2.637 7.705) 9.337 21.901 ( -0.603 -0.348 -0.048) 0.698 37.185 ( 14.311 8.263 8.140) 18.421 ======================= Grid point 736 (139/182) ======================= q-point: (-0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 5.267 3.041 18.180) 19.170 1.913 ( -6.379 -3.683 8.997) 11.628 2.221 ( -4.138 -2.389 7.152) 8.601 2.703 ( 2.224 1.284 -5.348) 5.932 2.925 ( -5.256 -3.035 -5.684) 8.315 3.648 ( 0.536 0.310 -4.950) 4.988 4.319 ( 1.795 1.036 1.702) 2.682 6.500 ( 1.637 0.945 0.049) 1.891 6.500 ( 1.123 0.648 0.460) 1.376 21.759 ( 3.834 2.213 9.364) 10.357 21.865 ( -2.313 -1.335 5.946) 6.518 37.633 ( 21.683 12.519 5.843) 25.711 ======================= Grid point 738 (140/182) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -0.521 -3.800 16.249) 16.695 1.925 ( -7.131 7.928 12.807) 16.665 2.190 ( -5.870 -0.076 -8.596) 10.409 2.834 ( 12.754 0.479 -1.910) 12.905 3.020 ( 5.470 5.466 -0.153) 7.734 3.649 ( 0.314 1.541 -2.469) 2.927 4.296 ( -0.790 0.446 0.689) 1.139 6.446 ( -2.574 -2.483 0.447) 3.605 6.481 ( -0.888 -2.803 -0.462) 2.976 21.702 ( -1.132 -5.698 7.668) 9.620 21.858 ( -3.357 1.787 3.331) 5.055 37.279 ( -10.733 -17.739 8.327) 22.343 ======================= Grid point 739 (141/182) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -0.960 -1.774 11.027) 11.210 1.849 ( -11.654 10.789 13.667) 20.953 2.070 ( -4.503 -3.921 -9.067) 10.857 3.014 ( 10.505 -4.250 -8.404) 14.109 3.244 ( 9.216 8.166 2.955) 12.663 3.706 ( 3.790 2.496 1.534) 4.791 4.326 ( 1.954 4.830 -0.223) 5.215 6.364 ( -3.578 -3.138 0.330) 4.771 6.410 ( -3.239 -3.933 -0.762) 5.152 21.603 ( -3.280 -5.838 5.215) 8.487 21.795 ( -5.047 1.148 0.634) 5.215 37.000 ( -6.587 -7.301 8.042) 12.703 ======================= Grid point 740 (142/182) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -1.376 0.704 4.563) 4.818 1.759 ( -11.469 12.087 10.240) 19.558 1.991 ( -0.738 -1.277 -1.844) 2.361 3.145 ( 9.510 -4.447 -7.293) 12.783 3.413 ( 3.228 3.169 -1.291) 4.704 3.797 ( 3.541 0.433 1.214) 3.768 4.485 ( 8.436 8.909 0.840) 12.298 6.249 ( -4.786 -6.273 -0.535) 7.908 6.311 ( -4.189 -1.611 0.050) 4.489 21.487 ( -3.450 -4.776 3.730) 6.973 21.725 ( -4.492 2.420 -2.140) 5.533 36.871 ( -2.750 -4.296 6.652) 8.382 ======================= Grid point 741 (143/182) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.260 5.013 0.173) 5.023 1.691 ( -10.626 12.445 6.844) 17.738 2.039 ( 5.390 3.143 2.825) 6.849 3.240 ( 5.828 -4.370 -3.431) 8.052 3.429 ( -1.796 -1.737 -3.089) 3.973 3.825 ( 0.911 -1.446 -2.589) 3.102 4.765 ( 12.255 8.680 1.250) 15.069 6.078 ( -5.912 -8.332 -0.408) 10.224 6.240 ( -3.478 0.775 0.324) 3.578 21.401 ( -1.532 -3.258 3.254) 4.853 21.699 ( -2.626 4.794 -4.976) 7.392 36.789 ( -1.168 -5.833 4.812) 7.651 ======================= Grid point 742 (144/182) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -1.054 6.461 0.454) 6.562 1.660 ( -6.159 14.487 -1.333) 15.798 2.234 ( 10.808 6.602 6.448) 14.212 3.208 ( -3.539 -9.072 -0.437) 9.748 3.358 ( -3.114 -0.389 -3.780) 4.913 3.821 ( 1.635 -3.174 -4.097) 5.434 5.039 ( 9.931 5.107 0.425) 11.176 5.898 ( -4.332 -7.964 0.253) 9.069 6.204 ( -2.511 2.349 0.159) 3.442 21.370 ( 0.797 -1.957 3.016) 3.682 21.726 ( -0.946 6.377 -8.055) 10.317 36.720 ( 1.136 -7.202 2.793) 7.808 ======================= Grid point 743 (145/182) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -2.403 5.045 -0.636) 5.624 1.777 ( -0.917 16.824 -8.142) 18.714 2.494 ( 9.108 5.103 7.343) 12.763 2.992 ( -7.465 -7.884 -2.266) 11.091 3.297 ( -3.436 -2.265 1.507) 4.383 3.814 ( 1.300 -3.872 -3.680) 5.498 5.156 ( -0.058 -1.253 0.354) 1.304 5.820 ( 3.550 -3.910 0.004) 5.281 6.199 ( -1.407 3.322 -0.157) 3.612 21.381 ( 2.161 -1.276 2.469) 3.521 21.781 ( -0.248 6.062 -11.149) 12.693 36.699 ( 4.648 -6.453 1.464) 8.086 ======================= Grid point 745 (146/182) ======================= q-point: (-0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 2.429 1.767 -4.892) 5.740 1.936 ( -1.438 17.839 -10.589) 20.795 2.459 ( -10.141 -7.291 -1.599) 12.592 2.989 ( 7.577 3.255 5.340) 9.824 3.190 ( -3.754 -4.862 5.623) 8.327 3.781 ( -1.378 -2.841 -1.328) 3.426 5.032 ( -8.584 -5.360 0.627) 10.140 5.927 ( 9.600 -0.539 -0.985) 9.666 6.221 ( -0.095 3.541 -0.515) 3.579 21.412 ( 2.553 -1.041 1.878) 3.336 21.830 ( -0.143 4.072 -13.177) 13.792 36.748 ( 6.882 -4.438 1.577) 8.339 ======================= Grid point 746 (147/182) ======================= q-point: (-0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 4.940 -2.271 -8.320) 9.939 2.017 ( -7.064 6.365 -6.875) 11.734 2.254 ( -4.636 3.391 -7.183) 9.197 2.978 ( -3.351 -10.834 7.166) 13.415 3.227 ( 4.077 5.917 6.520) 9.703 3.716 ( -3.534 -0.451 3.190) 4.782 4.799 ( -10.989 -5.686 -0.490) 12.382 6.100 ( 9.799 0.286 -1.296) 9.889 6.265 ( 1.436 3.006 -0.730) 3.410 21.450 ( 2.921 -0.716 2.060) 3.645 21.858 ( 0.245 1.442 -12.692) 12.775 36.830 ( 6.125 -2.613 3.072) 7.333 ======================= Grid point 747 (148/182) ======================= q-point: (-0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -3.941 -5.924 -2.013) 7.394 1.972 ( 2.720 0.490 -5.928) 6.540 2.289 ( -1.236 3.411 -8.321) 9.078 2.822 ( -2.226 -6.519 5.362) 8.730 3.268 ( -6.389 4.909 5.317) 9.653 3.681 ( -0.933 1.682 6.541) 6.818 4.556 ( -10.321 -4.901 -2.165) 11.629 6.261 ( 8.024 0.592 -1.087) 8.119 6.329 ( 2.916 1.945 -0.637) 3.563 21.505 ( 3.966 0.035 3.533) 5.312 21.871 ( 1.075 -0.898 -8.995) 9.103 36.904 ( 4.935 -1.073 5.257) 7.290 ======================= Grid point 748 (149/182) ======================= q-point: (-0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -1.998 -2.676 8.821) 9.432 2.033 ( 1.064 -1.282 -2.779) 3.241 2.221 ( 1.216 -12.003 -2.941) 12.417 2.807 ( -1.363 7.017 -3.425) 7.926 3.147 ( -11.277 4.932 6.802) 14.063 3.682 ( -1.325 0.628 3.084) 3.415 4.366 ( -6.119 -3.029 -1.943) 7.099 6.380 ( 4.992 0.080 -0.367) 5.006 6.406 ( 4.256 1.152 -0.544) 4.443 21.591 ( 5.268 1.043 5.843) 7.936 21.876 ( 1.349 -2.664 -2.968) 4.210 37.014 ( 9.315 0.711 7.437) 11.941 ======================= Grid point 753 (150/182) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -2.521 4.652 1.837) 5.600 1.973 ( -1.764 -2.038 -3.399) 4.338 2.127 ( -10.989 13.318 6.463) 18.436 2.904 ( 10.078 -5.935 -7.477) 13.881 3.363 ( 6.177 2.900 2.659) 7.323 3.731 ( 3.811 0.211 4.225) 5.694 4.481 ( 3.338 10.119 -0.999) 10.702 6.263 ( -4.475 -7.029 -0.887) 8.380 6.343 ( -1.940 -2.431 -0.140) 3.113 21.498 ( -3.159 -4.386 3.590) 6.489 21.822 ( -3.630 1.627 -4.429) 5.953 36.882 ( -3.963 -5.044 6.035) 8.807 ======================= Grid point 754 (151/182) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -0.776 6.799 -1.642) 7.038 1.983 ( 1.325 4.077 2.180) 4.809 2.077 ( -11.469 15.900 5.681) 20.411 3.034 ( 11.114 -6.296 -6.649) 14.400 3.407 ( 0.720 -3.835 0.905) 4.005 3.787 ( 1.993 -1.289 -0.767) 2.494 4.684 ( 7.651 10.310 1.024) 12.880 6.090 ( -5.808 -9.124 -0.939) 10.857 6.295 ( -2.090 -0.130 0.325) 2.119 21.406 ( -2.745 -3.132 2.051) 4.642 21.797 ( -2.563 4.511 -4.728) 7.020 36.757 ( -3.460 -7.320 4.084) 9.068 ======================= Grid point 755 (152/182) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 0.792 10.737 -1.049) 10.817 1.999 ( -10.415 15.305 6.057) 19.478 2.149 ( 5.139 9.904 1.300) 11.233 3.115 ( 4.384 -7.977 -0.292) 9.107 3.361 ( 0.537 -4.686 -4.215) 6.326 3.765 ( -0.433 -4.782 -4.167) 6.358 4.926 ( 9.229 7.107 1.321) 11.723 5.892 ( -5.475 -9.837 -0.450) 11.267 6.269 ( -1.961 1.948 0.629) 2.835 21.349 ( -0.827 -1.800 1.394) 2.422 21.821 ( -1.510 6.849 -5.074) 8.656 36.622 ( -1.236 -10.504 1.733) 10.718 ======================= Grid point 756 (153/182) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -5.591 9.826 2.224) 11.522 2.031 ( -5.335 20.496 -3.247) 21.426 2.383 ( 9.708 8.143 5.534) 13.827 3.005 ( -4.264 -10.507 2.048) 11.523 3.330 ( -2.119 -2.640 -5.498) 6.457 3.714 ( 2.842 -7.417 -4.760) 9.260 5.110 ( 5.163 1.994 0.822) 5.596 5.735 ( -0.942 -7.728 -0.024) 7.785 6.263 ( -1.747 3.174 0.662) 3.683 21.339 ( 1.053 -1.074 0.973) 1.792 21.869 ( -1.468 7.137 -6.227) 9.585 36.529 ( 3.616 -10.979 -0.184) 11.561 ======================= Grid point 757 (154/182) ======================= q-point: (-0.54 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -6.839 7.297 1.077) 10.059 2.180 ( -3.397 21.224 -8.228) 23.016 2.514 ( -2.503 -4.316 3.945) 6.360 2.908 ( 4.150 0.971 2.250) 4.820 3.203 ( -5.536 -7.587 0.274) 9.396 3.721 ( 4.173 -4.615 -4.298) 7.562 5.104 ( -4.651 -3.388 1.055) 5.850 5.748 ( 8.189 -2.964 -0.588) 8.729 6.269 ( -1.286 3.192 0.415) 3.466 21.357 ( 2.106 -1.112 0.518) 2.437 21.901 ( -2.184 5.165 -7.925) 9.709 36.539 ( 8.687 -8.483 -0.604) 12.157 ======================= Grid point 758 (155/182) ======================= q-point: (-0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -3.242 3.399 -2.740) 5.438 2.210 ( -10.723 -0.910 -2.294) 11.003 2.397 ( -4.247 9.749 -7.888) 13.240 2.935 ( -3.980 -9.483 3.550) 10.880 3.166 ( 7.972 4.074 6.160) 10.867 3.741 ( 0.895 -0.845 -1.942) 2.300 4.931 ( -9.690 -4.187 0.937) 10.598 5.909 ( 11.337 -0.947 -1.161) 11.435 6.282 ( -0.284 2.196 0.073) 2.215 21.386 ( 2.754 -1.389 0.539) 3.131 21.895 ( -2.487 1.853 -8.966) 9.487 36.644 ( 10.400 -4.988 0.805) 11.562 ======================= Grid point 759 (156/182) ======================= q-point: (-0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -1.794 -2.750 -5.083) 6.052 2.003 ( -6.491 -2.430 -0.329) 6.939 2.369 ( -6.852 -3.915 -2.456) 8.265 2.823 ( -1.147 2.298 -0.816) 2.695 3.335 ( 3.932 4.611 4.414) 7.497 3.736 ( -1.871 2.206 1.915) 3.469 4.705 ( -11.522 -3.267 -0.057) 11.976 6.098 ( 10.703 -0.285 -1.242) 10.778 6.305 ( 1.257 0.761 -0.111) 1.473 21.428 ( 3.792 -1.248 1.636) 4.315 21.860 ( -1.468 -1.503 -7.962) 8.234 36.774 ( 8.246 -2.264 3.369) 9.191 ======================= Grid point 767 (157/182) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 4.612 7.378 -1.450) 8.821 2.107 ( 0.687 9.248 3.572) 9.938 2.427 ( -7.061 16.537 -0.567) 17.990 2.907 ( 8.971 -5.427 -3.393) 11.020 3.270 ( 0.853 -9.333 2.012) 9.585 3.741 ( -1.269 -3.394 -3.526) 5.056 4.882 ( 5.019 9.218 1.453) 10.595 5.895 ( -6.295 -10.042 -0.941) 11.889 6.301 ( -0.081 0.624 0.550) 0.836 21.360 ( -2.159 -1.567 0.648) 2.745 21.893 ( 0.334 4.653 -5.697) 7.363 36.582 ( -6.278 -9.625 0.790) 11.519 ======================= Grid point 768 (158/182) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 2.403 12.405 1.122) 12.685 2.201 ( 1.570 7.590 9.098) 11.952 2.487 ( -5.943 18.645 -4.059) 19.986 2.933 ( 0.803 -8.784 3.325) 9.426 3.254 ( 6.730 -5.777 -7.221) 11.438 3.628 ( -3.725 -8.717 -5.576) 10.998 5.048 ( 5.171 5.083 1.568) 7.419 5.699 ( -4.380 -8.914 -0.369) 9.939 6.311 ( -0.476 1.967 1.042) 2.277 21.326 ( -0.508 -0.658 0.491) 0.965 21.951 ( -0.044 5.603 -4.214) 7.011 36.397 ( -2.093 -10.824 -1.748) 11.162 ======================= Grid point 769 (159/182) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -9.507 10.813 3.802) 14.892 2.377 ( 6.441 10.895 4.995) 13.607 2.527 ( -5.504 2.456 1.291) 6.164 2.873 ( 0.735 2.975 -0.817) 3.171 3.235 ( -5.971 -7.418 -6.745) 11.669 3.546 ( 7.646 -8.248 -6.045) 12.769 5.127 ( -0.241 0.093 1.437) 1.460 5.608 ( 3.014 -4.609 -0.209) 5.511 6.319 ( -1.057 2.073 1.146) 2.594 21.324 ( 0.728 -0.472 0.360) 0.940 21.988 ( -1.774 4.273 -4.208) 6.254 36.323 ( 5.075 -8.390 -2.954) 10.241 ======================= Grid point 771 (160/182) ======================= q-point: (-0.54 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -10.954 6.758 2.293) 13.073 2.332 ( -8.665 -8.866 4.273) 13.113 2.573 ( -1.231 11.516 -3.621) 12.134 2.936 ( -5.205 -5.883 -1.436) 7.985 3.075 ( 4.857 3.859 0.222) 6.207 3.649 ( 7.917 -2.487 -5.603) 10.013 5.046 ( -6.896 -1.727 1.610) 7.289 5.705 ( 10.148 -1.247 -0.649) 10.245 6.314 ( -1.247 1.092 0.899) 1.886 21.337 ( 1.468 -0.836 0.201) 1.701 21.969 ( -3.686 1.290 -5.140) 6.456 36.403 ( 10.778 -4.101 -1.986) 11.701 ======================= Grid point 782 (161/182) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 8.167 8.418 3.473) 12.233 2.350 ( -3.305 6.528 8.334) 11.091 2.576 ( -1.444 -8.764 7.392) 11.556 3.006 ( -2.397 14.142 -7.440) 16.159 3.141 ( 10.601 -4.244 -8.465) 14.215 3.428 ( -8.348 -10.229 -6.569) 14.747 5.127 ( 1.436 2.396 1.712) 3.276 5.559 ( -2.524 -4.199 -0.193) 4.903 6.340 ( 0.417 0.786 1.381) 1.643 21.318 ( -0.258 -0.232 0.402) 0.531 22.030 ( 0.978 2.006 -3.116) 3.833 36.232 ( -2.769 -4.690 -4.033) 6.777 ======================= Grid point 905 (162/182) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 -0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.001) 0.001 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 -0.000 0.000) 0.000 3.590 ( -0.000 0.000 0.004) 0.004 4.371 ( 0.000 -0.000 0.001) 0.001 6.520 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 -0.000 0.000) 0.000 21.914 ( 0.000 0.000 0.000) 0.000 21.914 ( 0.000 -0.000 0.000) 0.000 37.959 ( 0.000 -0.000 0.017) 0.017 ======================= Grid point 907 (163/182) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -1.002 -0.579 7.993) 8.077 1.939 ( -0.931 -0.538 -10.676) 10.730 2.197 ( -7.235 -4.177 7.117) 10.975 2.721 ( 3.995 2.306 -6.968) 8.357 2.857 ( 10.999 6.350 2.516) 12.948 3.585 ( 0.308 0.178 0.237) 0.427 4.336 ( -2.329 -1.345 0.065) 2.691 6.496 ( -2.047 -1.182 0.417) 2.401 6.508 ( -1.159 -0.669 -0.364) 1.387 21.868 ( -3.835 -2.214 -1.158) 4.577 21.913 ( -0.569 -0.328 1.409) 1.554 37.690 ( -19.352 -11.173 0.076) 22.346 ======================= Grid point 909 (164/182) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( -6.433 -3.714 -12.014) 14.125 1.885 ( -2.190 -1.265 11.881) 12.147 2.110 ( -1.898 -1.096 13.098) 13.280 2.846 ( 6.461 3.730 -10.060) 12.525 3.084 ( 8.105 4.680 -2.539) 9.698 3.643 ( 4.835 2.791 0.721) 5.629 4.303 ( 0.301 0.174 0.792) 0.865 6.430 ( -3.490 -2.015 0.757) 4.100 6.459 ( -3.229 -1.864 -0.435) 3.754 21.751 ( -5.802 -3.350 -1.363) 6.836 21.870 ( -3.246 -1.874 3.095) 4.861 37.264 ( -14.676 -8.473 0.395) 16.950 ======================= Grid point 911 (165/182) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -3.740 -2.159 -1.741) 4.656 1.818 ( -3.635 -2.098 11.949) 12.665 2.054 ( -2.459 -1.420 9.364) 9.785 3.005 ( 6.928 4.000 -9.648) 12.533 3.242 ( 5.655 3.265 -5.463) 8.514 3.754 ( 3.214 1.856 -2.270) 4.351 4.388 ( 7.507 4.334 2.463) 9.011 6.342 ( -3.920 -2.263 0.943) 4.624 6.358 ( -5.396 -3.116 -0.147) 6.233 21.619 ( -5.286 -3.052 -0.457) 6.121 21.774 ( -4.598 -2.654 4.820) 7.171 37.035 ( -5.892 -3.402 0.918) 6.865 ======================= Grid point 913 (166/182) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -2.314 -1.336 7.419) 7.886 1.718 ( -4.863 -2.808 9.842) 11.332 2.053 ( 3.583 2.068 4.812) 6.345 3.155 ( 5.829 3.365 -7.440) 10.033 3.326 ( 0.738 0.426 -5.906) 5.967 3.781 ( -0.015 -0.008 -4.055) 4.055 4.630 ( 12.363 7.138 1.905) 14.403 6.213 ( -6.991 -4.036 0.404) 8.083 6.256 ( -3.331 -1.923 0.913) 3.953 21.518 ( -3.240 -1.871 0.770) 3.819 21.675 ( -3.640 -2.101 5.652) 7.043 36.939 ( -3.302 -1.907 1.306) 4.030 ======================= Grid point 915 (167/182) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -1.790 -1.034 7.275) 7.563 1.604 ( -4.653 -2.686 6.497) 8.431 2.232 ( 11.241 6.490 5.783) 14.210 3.247 ( -7.500 -4.330 -7.537) 11.480 3.268 ( 3.804 2.196 -4.554) 6.327 3.790 ( 0.940 0.542 -2.228) 2.478 4.918 ( 11.736 6.775 0.210) 13.553 6.043 ( -7.374 -4.257 0.891) 8.561 6.192 ( -2.112 -1.219 0.657) 2.526 21.468 ( -1.265 -0.730 1.256) 1.926 21.611 ( -1.855 -1.071 4.664) 5.132 36.863 ( -3.217 -1.857 1.191) 3.901 ======================= Grid point 917 (168/182) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -2.001 -1.155 2.291) 3.254 1.572 ( -0.565 -0.326 2.600) 2.680 2.516 ( 10.923 6.307 5.908) 13.928 3.024 ( -9.509 -5.490 -6.495) 12.757 3.328 ( 1.316 0.760 -1.518) 2.148 3.811 ( 0.615 0.355 -0.548) 0.897 5.134 ( 5.707 3.295 -0.339) 6.599 5.898 ( -4.101 -2.367 0.619) 4.775 6.160 ( -0.707 -0.408 0.238) 0.850 21.452 ( -0.245 -0.141 0.598) 0.662 21.585 ( -0.495 -0.286 1.816) 1.904 36.804 ( -1.512 -0.873 0.494) 1.815 ======================= Grid point 933 (169/182) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -3.903 -6.759 -0.001) 7.805 1.953 ( -0.307 -0.530 0.002) 0.612 2.125 ( -0.646 -1.123 0.002) 1.295 2.775 ( 1.598 2.769 0.000) 3.197 3.053 ( 6.365 11.025 -0.000) 12.731 3.615 ( 2.040 3.533 0.003) 4.080 4.304 ( -0.557 -0.965 0.001) 1.115 6.452 ( -1.792 -3.105 0.000) 3.585 6.476 ( -1.564 -2.709 0.000) 3.128 21.785 ( -3.280 -5.681 0.000) 6.559 21.889 ( -1.325 -2.295 0.000) 2.650 37.362 ( -10.057 -17.419 0.017) 20.114 ======================= Grid point 935 (170/182) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -2.830 -6.960 0.249) 7.517 1.913 ( -3.245 0.696 1.493) 3.639 2.124 ( -2.810 3.535 9.097) 10.156 2.846 ( 7.088 -2.431 -6.815) 10.129 3.248 ( 3.811 9.306 -2.676) 10.406 3.718 ( 3.789 4.040 -0.464) 5.558 4.335 ( 3.504 3.725 1.058) 5.222 6.372 ( -3.366 -4.075 0.434) 5.304 6.401 ( -3.107 -3.396 -0.104) 4.604 21.657 ( -4.354 -5.736 -0.323) 7.209 21.821 ( -3.261 -2.662 2.150) 4.727 37.087 ( -6.411 -8.135 0.400) 10.365 ======================= Grid point 937 (171/182) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -0.848 -4.589 4.845) 6.727 1.884 ( -3.334 5.329 2.885) 6.916 2.084 ( -5.478 4.890 10.322) 12.667 2.977 ( 11.307 -4.189 -8.798) 14.927 3.362 ( 0.290 5.482 -3.755) 6.651 3.778 ( 0.493 0.370 -2.978) 3.041 4.514 ( 9.502 8.101 1.893) 12.630 6.246 ( -4.757 -6.782 0.330) 8.291 6.317 ( -3.667 -1.307 0.507) 3.926 21.534 ( -3.227 -5.074 0.696) 6.053 21.741 ( -3.879 -0.275 3.656) 5.337 36.949 ( -2.778 -5.444 0.899) 6.177 ======================= Grid point 939 (172/182) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -0.594 -0.432 4.821) 4.877 1.854 ( -11.114 11.052 8.674) 17.914 2.124 ( 6.588 4.745 5.508) 9.811 3.127 ( 9.514 -3.850 -7.114) 12.488 3.349 ( -4.819 -0.480 -5.155) 7.073 3.772 ( 0.233 -1.175 -2.571) 2.836 4.786 ( 11.448 8.055 0.808) 14.021 6.080 ( -5.316 -8.383 0.599) 9.944 6.251 ( -3.528 0.753 0.675) 3.670 21.449 ( -1.069 -4.323 1.695) 4.764 21.690 ( -3.665 3.398 3.820) 6.291 36.850 ( -1.538 -7.314 1.118) 7.557 ======================= Grid point 941 (173/182) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -1.093 5.145 0.438) 5.278 1.747 ( -12.655 10.805 7.727) 18.347 2.371 ( 12.915 7.084 6.421) 16.069 3.121 ( -7.163 -6.963 -6.910) 12.146 3.287 ( 2.658 -0.917 -3.804) 4.730 3.772 ( 1.872 -2.769 -0.785) 3.433 5.041 ( 9.224 5.107 -0.229) 10.546 5.909 ( -3.983 -8.282 0.754) 9.221 6.211 ( -2.943 2.442 0.445) 3.850 21.407 ( 0.785 -3.751 1.442) 4.095 21.676 ( -3.735 6.151 2.437) 7.597 36.756 ( 0.598 -8.796 0.788) 8.851 ======================= Grid point 943 (174/182) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -3.823 6.621 0.003) 7.646 1.667 ( -7.403 12.821 0.002) 14.805 2.589 ( 0.133 -0.230 0.001) 0.266 2.946 ( 0.667 -1.156 0.001) 1.335 3.317 ( 1.101 -1.906 0.000) 2.201 3.775 ( 2.279 -3.947 0.001) 4.558 5.160 ( 0.419 -0.726 0.001) 0.838 5.820 ( 2.676 -4.634 0.000) 5.351 6.197 ( -2.005 3.472 0.000) 4.010 21.396 ( 1.903 -3.295 0.000) 3.805 21.676 ( -4.045 7.005 0.000) 8.089 36.714 ( 4.431 -7.678 0.017) 8.865 ======================= Grid point 963 (175/182) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -1.644 -2.847 0.003) 3.288 1.919 ( 0.658 1.141 0.001) 1.317 2.222 ( 2.519 4.360 0.001) 5.035 2.812 ( 0.223 0.387 0.001) 0.447 3.391 ( 2.408 4.171 0.001) 4.816 3.775 ( 0.649 1.125 0.001) 1.298 4.471 ( 5.606 9.709 0.001) 11.211 6.254 ( -4.317 -7.478 0.000) 8.635 6.342 ( -1.440 -2.494 0.000) 2.880 21.537 ( -3.393 -5.877 0.000) 6.786 21.776 ( -0.904 -1.565 0.000) 1.808 36.944 ( -3.778 -6.544 0.017) 7.557 ======================= Grid point 965 (176/182) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 0.739 3.151 1.848) 3.727 1.993 ( 4.218 5.889 0.369) 7.253 2.248 ( -8.090 10.373 8.709) 15.776 2.890 ( 10.282 -3.895 -6.506) 12.776 3.403 ( -2.544 -1.600 -1.866) 3.537 3.764 ( -0.980 -1.876 -1.174) 2.420 4.700 ( 8.490 9.991 0.521) 13.122 6.083 ( -5.400 -9.285 0.210) 10.743 6.301 ( -1.670 -0.215 0.279) 1.707 21.434 ( -2.207 -4.484 0.793) 5.061 21.766 ( -0.912 2.657 1.462) 3.167 36.804 ( -3.498 -9.179 0.470) 9.834 ======================= Grid point 967 (177/182) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.224 9.613 -0.235) 9.618 2.125 ( -10.116 15.402 5.675) 19.281 2.237 ( 6.470 6.483 7.060) 11.564 3.040 ( 9.406 -4.600 -5.832) 11.985 3.283 ( -5.461 -5.789 -4.670) 9.227 3.717 ( -0.388 -4.736 -0.224) 4.757 4.940 ( 8.698 7.031 0.075) 11.185 5.892 ( -4.936 -9.967 0.446) 11.131 6.279 ( -1.905 1.969 0.361) 2.763 21.373 ( -0.598 -2.979 1.228) 3.277 21.790 ( -1.620 6.086 1.706) 6.524 36.646 ( -1.465 -12.607 0.606) 12.706 ======================= Grid point 969 (178/182) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( -2.551 11.982 -1.931) 12.402 2.038 ( -14.812 17.698 4.691) 23.551 2.503 ( 11.354 5.536 4.735) 13.490 2.975 ( -7.020 -7.239 -4.064) 10.872 3.244 ( 4.598 -3.199 -3.131) 6.418 3.668 ( 2.483 -7.706 0.456) 8.109 5.116 ( 4.917 2.400 -0.168) 5.474 5.738 ( -1.036 -8.092 0.329) 8.165 6.272 ( -2.083 3.310 0.162) 3.914 21.348 ( 0.538 -1.971 0.589) 2.127 21.818 ( -3.260 7.350 0.742) 8.075 36.530 ( 3.606 -12.833 0.285) 13.333 ======================= Grid point 991 (179/182) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 5.461 9.458 0.004) 10.922 2.140 ( 5.260 9.112 0.001) 10.521 2.434 ( 3.505 6.070 0.001) 7.010 2.855 ( 1.001 1.734 0.000) 2.003 3.306 ( -4.430 -7.673 0.001) 8.860 3.697 ( -2.827 -4.895 0.001) 5.653 4.897 ( 5.396 9.346 0.001) 10.791 5.885 ( -5.824 -10.087 0.000) 11.648 6.307 ( 0.388 0.672 0.000) 0.776 21.364 ( -1.412 -2.446 0.000) 2.824 21.837 ( 2.383 4.127 0.000) 4.765 36.590 ( -6.636 -11.495 0.017) 13.273 ======================= Grid point 993 (180/182) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 1.670 14.402 -1.641) 14.591 2.359 ( 9.992 6.521 3.547) 12.448 2.459 ( -10.954 15.369 3.602) 19.213 2.949 ( 5.760 -4.007 -1.448) 7.164 3.137 ( -1.956 -7.919 -4.597) 9.363 3.574 ( -2.467 -9.483 0.862) 9.836 5.064 ( 4.888 5.216 -0.056) 7.149 5.697 ( -4.012 -8.972 0.166) 9.829 6.322 ( -0.370 2.083 0.093) 2.118 21.333 ( -0.293 -1.099 0.344) 1.188 21.914 ( 0.267 5.678 0.406) 5.698 36.380 ( -2.326 -12.610 0.169) 12.824 ======================= Grid point 995 (181/182) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -7.155 12.393 0.003) 14.310 2.411 ( -9.776 16.933 0.000) 19.552 2.552 ( 0.672 -1.164 0.001) 1.344 2.875 ( 0.579 -1.004 0.002) 1.159 3.160 ( 3.208 -5.556 0.000) 6.416 3.478 ( 5.800 -10.045 0.001) 11.599 5.142 ( -0.234 0.406 0.001) 0.469 5.606 ( 2.733 -4.734 0.000) 5.466 6.330 ( -1.296 2.244 0.000) 2.591 21.325 ( 0.288 -0.498 0.000) 0.575 21.947 ( -2.827 4.896 0.000) 5.653 36.292 ( 5.509 -9.546 0.017) 11.021 ======================= Grid point 1021 (182/182) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 3.34e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 5.647 9.781 0.003) 11.294 2.458 ( 1.525 2.641 0.000) 3.049 2.650 ( 0.739 1.280 0.001) 1.478 2.936 ( 1.136 1.966 0.002) 2.271 3.030 ( 0.516 0.894 0.001) 1.032 3.355 ( -6.155 -10.660 0.000) 12.309 5.144 ( 1.404 2.432 0.001) 2.808 5.557 ( -2.391 -4.141 0.000) 4.781 6.354 ( 0.510 0.884 0.000) 1.020 21.322 ( -0.100 -0.174 0.000) 0.201 21.998 ( 1.336 2.314 0.000) 2.672 36.190 ( -3.083 -5.340 0.017) 6.166 =================== 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 3/20280 10.0 553.474 553.474 522.587 -0.000 -0.000 0.000 3/20280 20.0 156.232 156.232 122.886 -0.000 -0.000 0.000 3/20280 30.0 75.303 75.303 54.609 -0.000 0.000 0.000 3/20280 40.0 51.273 51.273 34.870 -0.000 0.000 0.000 3/20280 50.0 39.461 39.461 25.741 -0.000 0.000 0.000 3/20280 60.0 32.189 32.189 20.437 -0.000 0.000 0.000 3/20280 70.0 27.221 27.221 16.965 -0.000 0.000 0.000 3/20280 80.0 23.608 23.608 14.518 -0.000 0.000 0.000 3/20280 90.0 20.863 20.863 12.700 -0.000 0.000 0.000 3/20280 100.0 18.704 18.704 11.297 -0.000 0.000 0.000 3/20280 110.0 16.962 16.962 10.181 -0.000 0.000 0.000 3/20280 120.0 15.523 15.523 9.272 -0.000 0.000 0.000 3/20280 130.0 14.315 14.315 8.517 -0.000 0.000 0.000 3/20280 140.0 13.286 13.286 7.879 -0.000 0.000 0.000 3/20280 150.0 12.397 12.397 7.334 -0.000 0.000 0.000 3/20280 160.0 11.622 11.622 6.862 -0.000 0.000 0.000 3/20280 170.0 10.939 10.939 6.450 -0.000 0.000 0.000 3/20280 180.0 10.334 10.334 6.088 -0.000 0.000 0.000 3/20280 190.0 9.793 9.793 5.765 -0.000 0.000 0.000 3/20280 200.0 9.307 9.307 5.478 -0.000 0.000 0.000 3/20280 210.0 8.868 8.868 5.219 -0.000 0.000 0.000 3/20280 220.0 8.470 8.470 4.985 -0.000 0.000 0.000 3/20280 230.0 8.106 8.106 4.773 -0.000 0.000 0.000 3/20280 240.0 7.773 7.773 4.580 -0.000 0.000 0.000 3/20280 250.0 7.467 7.467 4.402 -0.000 0.000 0.000 3/20280 260.0 7.185 7.185 4.239 -0.000 0.000 0.000 3/20280 270.0 6.924 6.924 4.089 -0.000 0.000 0.000 3/20280 280.0 6.682 6.682 3.950 -0.000 0.000 0.000 3/20280 290.0 6.457 6.457 3.821 -0.000 0.000 0.000 3/20280 300.0 6.247 6.247 3.701 -0.000 0.000 0.000 3/20280 310.0 6.051 6.051 3.588 -0.000 0.000 0.000 3/20280 320.0 5.868 5.868 3.483 -0.000 0.000 0.000 3/20280 330.0 5.695 5.695 3.385 -0.000 0.000 0.000 3/20280 340.0 5.533 5.533 3.292 -0.000 0.000 0.000 3/20280 350.0 5.381 5.381 3.205 -0.000 0.000 0.000 3/20280 360.0 5.236 5.236 3.123 -0.000 0.000 0.000 3/20280 370.0 5.100 5.100 3.046 -0.000 0.000 0.000 3/20280 380.0 4.971 4.971 2.972 -0.000 0.000 0.000 3/20280 390.0 4.849 4.849 2.902 -0.000 0.000 0.000 3/20280 400.0 4.733 4.733 2.836 -0.000 0.000 0.000 3/20280 410.0 4.623 4.623 2.773 -0.000 0.000 0.000 3/20280 420.0 4.518 4.518 2.713 -0.000 0.000 0.000 3/20280 430.0 4.418 4.418 2.656 -0.000 0.000 0.000 3/20280 440.0 4.322 4.322 2.602 -0.000 0.000 0.000 3/20280 450.0 4.231 4.231 2.549 -0.000 0.000 0.000 3/20280 460.0 4.144 4.144 2.499 -0.000 0.000 0.000 3/20280 470.0 4.060 4.060 2.452 -0.000 0.000 0.000 3/20280 480.0 3.980 3.980 2.406 -0.000 0.000 0.000 3/20280 490.0 3.903 3.903 2.362 -0.000 0.000 0.000 3/20280 500.0 3.830 3.830 2.320 -0.000 0.000 0.000 3/20280 510.0 3.759 3.759 2.279 -0.000 0.000 0.000 3/20280 520.0 3.691 3.691 2.240 -0.000 0.000 0.000 3/20280 530.0 3.625 3.625 2.202 -0.000 0.000 0.000 3/20280 540.0 3.562 3.562 2.166 -0.000 0.000 0.000 3/20280 550.0 3.501 3.501 2.131 -0.000 0.000 0.000 3/20280 560.0 3.443 3.443 2.097 -0.000 0.000 0.000 3/20280 570.0 3.386 3.386 2.065 -0.000 0.000 0.000 3/20280 580.0 3.332 3.332 2.033 -0.000 0.000 0.000 3/20280 590.0 3.279 3.279 2.003 -0.000 0.000 0.000 3/20280 600.0 3.228 3.228 1.973 -0.000 0.000 0.000 3/20280 610.0 3.178 3.178 1.945 -0.000 0.000 0.000 3/20280 620.0 3.131 3.131 1.917 -0.000 0.000 0.000 3/20280 630.0 3.084 3.084 1.890 -0.000 0.000 0.000 3/20280 640.0 3.039 3.039 1.864 -0.000 0.000 0.000 3/20280 650.0 2.996 2.996 1.839 -0.000 0.000 0.000 3/20280 660.0 2.954 2.954 1.814 -0.000 0.000 0.000 3/20280 670.0 2.913 2.913 1.791 -0.000 0.000 0.000 3/20280 680.0 2.873 2.873 1.767 -0.000 0.000 0.000 3/20280 690.0 2.834 2.834 1.745 -0.000 0.000 0.000 3/20280 700.0 2.797 2.797 1.723 -0.000 0.000 0.000 3/20280 710.0 2.760 2.760 1.702 -0.000 0.000 0.000 3/20280 720.0 2.725 2.725 1.681 -0.000 0.000 0.000 3/20280 730.0 2.690 2.690 1.661 -0.000 0.000 0.000 3/20280 740.0 2.657 2.657 1.641 -0.000 0.000 0.000 3/20280 750.0 2.624 2.624 1.622 -0.000 0.000 0.000 3/20280 760.0 2.592 2.592 1.604 -0.000 0.000 0.000 3/20280 770.0 2.561 2.561 1.585 -0.000 0.000 0.000 3/20280 780.0 2.531 2.531 1.568 -0.000 0.000 0.000 3/20280 790.0 2.501 2.501 1.550 -0.000 0.000 0.000 3/20280 800.0 2.473 2.473 1.534 -0.000 0.000 0.000 3/20280 810.0 2.444 2.444 1.517 -0.000 0.000 0.000 3/20280 820.0 2.417 2.417 1.501 -0.000 0.000 0.000 3/20280 830.0 2.390 2.390 1.485 -0.000 0.000 0.000 3/20280 840.0 2.364 2.364 1.470 -0.000 0.000 0.000 3/20280 850.0 2.339 2.339 1.455 -0.000 0.000 0.000 3/20280 860.0 2.314 2.314 1.440 -0.000 0.000 0.000 3/20280 870.0 2.289 2.289 1.426 -0.000 0.000 0.000 3/20280 880.0 2.265 2.265 1.412 -0.000 0.000 0.000 3/20280 890.0 2.242 2.242 1.398 -0.000 0.000 0.000 3/20280 900.0 2.219 2.219 1.384 -0.000 0.000 0.000 3/20280 910.0 2.197 2.197 1.371 -0.000 0.000 0.000 3/20280 920.0 2.175 2.175 1.358 -0.000 0.000 0.000 3/20280 930.0 2.154 2.154 1.346 -0.000 0.000 0.000 3/20280 940.0 2.133 2.133 1.333 -0.000 0.000 0.000 3/20280 950.0 2.112 2.112 1.321 -0.000 0.000 0.000 3/20280 960.0 2.092 2.092 1.309 -0.000 0.000 0.000 3/20280 970.0 2.072 2.072 1.298 -0.000 0.000 0.000 3/20280 980.0 2.053 2.053 1.286 -0.000 0.000 0.000 3/20280 990.0 2.034 2.034 1.275 -0.000 0.000 0.000 3/20280 1000.0 2.016 2.016 1.264 -0.000 0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m131310.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:44:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|