----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:31:04]------------------------- 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: P-3m1 (164) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.514091060358627 0.000000000000000 0.000000000000000 b -1.757045530179314 3.043292129482366 0.000000000000000 c 0.000000000000000 0.000000000000000 4.559686279999999 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *2 H 0.66666666666667 0.33333333333333 0.45686793459841 1.008 3 H 0.33333333333333 0.66666666666667 0.54313206540159 1.008 *4 O 0.66666666666667 0.33333333333333 0.24169344238597 15.999 5 O 0.33333333333333 0.66666666666667 0.75830655761403 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.514091060358627 0.000000000000000 0.000000000000000 b -1.757045530179314 3.043292129482366 0.000000000000000 c 0.000000000000000 0.000000000000000 4.559686279999999 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 *2 H 0.66666666666667 0.33333333333333 0.45686793459841 1.008 > 2 3 H 0.33333333333333 0.66666666666667 0.54313206540159 1.008 > 3 *4 O 0.66666666666667 0.33333333333333 0.24169344238597 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.75830655761403 15.999 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.542273181075881 0.000000000000000 0.000000000000000 b -5.271136590537942 9.129876388447098 0.000000000000000 c 0.000000000000000 0.000000000000000 13.679058839999998 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.33333333333333 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.66666666666667 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.00000000000000 0.33333333333333 0.00000000000000 112.411 > 1 5 Cd 0.33333333333333 0.33333333333333 0.00000000000000 112.411 > 1 6 Cd 0.66666666666667 0.33333333333333 0.00000000000000 112.411 > 1 7 Cd 0.00000000000000 0.66666666666667 0.00000000000000 112.411 > 1 8 Cd 0.33333333333333 0.66666666666667 0.00000000000000 112.411 > 1 9 Cd 0.66666666666667 0.66666666666667 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.33333333333333 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.33333333333333 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.33333333333333 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.33333333333333 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.33333333333333 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.33333333333333 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.33333333333333 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.33333333333333 112.411 > 1 19 Cd 0.00000000000000 0.00000000000000 0.66666666666667 112.411 > 1 20 Cd 0.33333333333333 0.00000000000000 0.66666666666667 112.411 > 1 21 Cd 0.66666666666667 0.00000000000000 0.66666666666667 112.411 > 1 22 Cd 0.00000000000000 0.33333333333333 0.66666666666667 112.411 > 1 23 Cd 0.33333333333333 0.33333333333333 0.66666666666667 112.411 > 1 24 Cd 0.66666666666667 0.33333333333333 0.66666666666667 112.411 > 1 25 Cd 0.00000000000000 0.66666666666667 0.66666666666667 112.411 > 1 26 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 1 27 Cd 0.66666666666667 0.66666666666667 0.66666666666667 112.411 > 1 *28 H 0.22222222222222 0.11111111111111 0.15228931153280 1.008 > 2 29 H 0.55555555555556 0.11111111111111 0.15228931153280 1.008 > 2 30 H 0.88888888888889 0.11111111111111 0.15228931153280 1.008 > 2 31 H 0.22222222222222 0.44444444444444 0.15228931153280 1.008 > 2 32 H 0.55555555555556 0.44444444444444 0.15228931153280 1.008 > 2 33 H 0.88888888888889 0.44444444444444 0.15228931153280 1.008 > 2 34 H 0.22222222222222 0.77777777777778 0.15228931153280 1.008 > 2 35 H 0.55555555555556 0.77777777777778 0.15228931153280 1.008 > 2 36 H 0.88888888888889 0.77777777777778 0.15228931153280 1.008 > 2 37 H 0.22222222222222 0.11111111111111 0.48562264486614 1.008 > 2 38 H 0.55555555555556 0.11111111111111 0.48562264486614 1.008 > 2 39 H 0.88888888888889 0.11111111111111 0.48562264486614 1.008 > 2 40 H 0.22222222222222 0.44444444444444 0.48562264486614 1.008 > 2 41 H 0.55555555555556 0.44444444444444 0.48562264486614 1.008 > 2 42 H 0.88888888888889 0.44444444444444 0.48562264486614 1.008 > 2 43 H 0.22222222222222 0.77777777777778 0.48562264486614 1.008 > 2 44 H 0.55555555555556 0.77777777777778 0.48562264486614 1.008 > 2 45 H 0.88888888888889 0.77777777777778 0.48562264486614 1.008 > 2 46 H 0.22222222222222 0.11111111111111 0.81895597819947 1.008 > 2 47 H 0.55555555555556 0.11111111111111 0.81895597819947 1.008 > 2 48 H 0.88888888888889 0.11111111111111 0.81895597819947 1.008 > 2 49 H 0.22222222222222 0.44444444444444 0.81895597819947 1.008 > 2 50 H 0.55555555555556 0.44444444444444 0.81895597819947 1.008 > 2 51 H 0.88888888888889 0.44444444444444 0.81895597819947 1.008 > 2 52 H 0.22222222222222 0.77777777777778 0.81895597819947 1.008 > 2 53 H 0.55555555555556 0.77777777777778 0.81895597819947 1.008 > 2 54 H 0.88888888888889 0.77777777777778 0.81895597819947 1.008 > 2 55 H 0.11111111111111 0.22222222222222 0.18104402180053 1.008 > 3 56 H 0.44444444444444 0.22222222222222 0.18104402180053 1.008 > 3 57 H 0.77777777777778 0.22222222222222 0.18104402180053 1.008 > 3 58 H 0.11111111111111 0.55555555555556 0.18104402180053 1.008 > 3 59 H 0.44444444444444 0.55555555555556 0.18104402180053 1.008 > 3 60 H 0.77777777777778 0.55555555555556 0.18104402180053 1.008 > 3 61 H 0.11111111111111 0.88888888888889 0.18104402180053 1.008 > 3 62 H 0.44444444444444 0.88888888888889 0.18104402180053 1.008 > 3 63 H 0.77777777777778 0.88888888888889 0.18104402180053 1.008 > 3 64 H 0.11111111111111 0.22222222222222 0.51437735513386 1.008 > 3 65 H 0.44444444444444 0.22222222222222 0.51437735513386 1.008 > 3 66 H 0.77777777777778 0.22222222222222 0.51437735513386 1.008 > 3 67 H 0.11111111111111 0.55555555555556 0.51437735513386 1.008 > 3 68 H 0.44444444444444 0.55555555555556 0.51437735513386 1.008 > 3 69 H 0.77777777777778 0.55555555555556 0.51437735513386 1.008 > 3 70 H 0.11111111111111 0.88888888888889 0.51437735513386 1.008 > 3 71 H 0.44444444444444 0.88888888888889 0.51437735513386 1.008 > 3 72 H 0.77777777777778 0.88888888888889 0.51437735513386 1.008 > 3 73 H 0.11111111111111 0.22222222222222 0.84771068846720 1.008 > 3 74 H 0.44444444444444 0.22222222222222 0.84771068846720 1.008 > 3 75 H 0.77777777777778 0.22222222222222 0.84771068846720 1.008 > 3 76 H 0.11111111111111 0.55555555555556 0.84771068846720 1.008 > 3 77 H 0.44444444444444 0.55555555555556 0.84771068846720 1.008 > 3 78 H 0.77777777777778 0.55555555555556 0.84771068846720 1.008 > 3 79 H 0.11111111111111 0.88888888888889 0.84771068846720 1.008 > 3 80 H 0.44444444444444 0.88888888888889 0.84771068846720 1.008 > 3 81 H 0.77777777777778 0.88888888888889 0.84771068846720 1.008 > 3 *82 O 0.22222222222222 0.11111111111111 0.08056448079532 15.999 > 4 83 O 0.55555555555556 0.11111111111111 0.08056448079532 15.999 > 4 84 O 0.88888888888889 0.11111111111111 0.08056448079532 15.999 > 4 85 O 0.22222222222222 0.44444444444444 0.08056448079532 15.999 > 4 86 O 0.55555555555556 0.44444444444444 0.08056448079532 15.999 > 4 87 O 0.88888888888889 0.44444444444444 0.08056448079532 15.999 > 4 88 O 0.22222222222222 0.77777777777778 0.08056448079532 15.999 > 4 89 O 0.55555555555556 0.77777777777778 0.08056448079532 15.999 > 4 90 O 0.88888888888889 0.77777777777778 0.08056448079532 15.999 > 4 91 O 0.22222222222222 0.11111111111111 0.41389781412866 15.999 > 4 92 O 0.55555555555556 0.11111111111111 0.41389781412866 15.999 > 4 93 O 0.88888888888889 0.11111111111111 0.41389781412866 15.999 > 4 94 O 0.22222222222222 0.44444444444444 0.41389781412866 15.999 > 4 95 O 0.55555555555556 0.44444444444444 0.41389781412866 15.999 > 4 96 O 0.88888888888889 0.44444444444444 0.41389781412866 15.999 > 4 97 O 0.22222222222222 0.77777777777778 0.41389781412866 15.999 > 4 98 O 0.55555555555556 0.77777777777778 0.41389781412866 15.999 > 4 99 O 0.88888888888889 0.77777777777778 0.41389781412866 15.999 > 4 100 O 0.22222222222222 0.11111111111111 0.74723114746199 15.999 > 4 101 O 0.55555555555556 0.11111111111111 0.74723114746199 15.999 > 4 102 O 0.88888888888889 0.11111111111111 0.74723114746199 15.999 > 4 103 O 0.22222222222222 0.44444444444444 0.74723114746199 15.999 > 4 104 O 0.55555555555556 0.44444444444444 0.74723114746199 15.999 > 4 105 O 0.88888888888889 0.44444444444444 0.74723114746199 15.999 > 4 106 O 0.22222222222222 0.77777777777778 0.74723114746199 15.999 > 4 107 O 0.55555555555556 0.77777777777778 0.74723114746199 15.999 > 4 108 O 0.88888888888889 0.77777777777778 0.74723114746199 15.999 > 4 109 O 0.11111111111111 0.22222222222222 0.25276885253801 15.999 > 5 110 O 0.44444444444444 0.22222222222222 0.25276885253801 15.999 > 5 111 O 0.77777777777778 0.22222222222222 0.25276885253801 15.999 > 5 112 O 0.11111111111111 0.55555555555556 0.25276885253801 15.999 > 5 113 O 0.44444444444444 0.55555555555556 0.25276885253801 15.999 > 5 114 O 0.77777777777778 0.55555555555556 0.25276885253801 15.999 > 5 115 O 0.11111111111111 0.88888888888889 0.25276885253801 15.999 > 5 116 O 0.44444444444444 0.88888888888889 0.25276885253801 15.999 > 5 117 O 0.77777777777778 0.88888888888889 0.25276885253801 15.999 > 5 118 O 0.11111111111111 0.22222222222222 0.58610218587134 15.999 > 5 119 O 0.44444444444444 0.22222222222222 0.58610218587134 15.999 > 5 120 O 0.77777777777778 0.22222222222222 0.58610218587134 15.999 > 5 121 O 0.11111111111111 0.55555555555556 0.58610218587134 15.999 > 5 122 O 0.44444444444444 0.55555555555556 0.58610218587134 15.999 > 5 123 O 0.77777777777778 0.55555555555556 0.58610218587134 15.999 > 5 124 O 0.11111111111111 0.88888888888889 0.58610218587134 15.999 > 5 125 O 0.44444444444444 0.88888888888889 0.58610218587134 15.999 > 5 126 O 0.77777777777778 0.88888888888889 0.58610218587134 15.999 > 5 127 O 0.11111111111111 0.22222222222222 0.91943551920468 15.999 > 5 128 O 0.44444444444444 0.22222222222222 0.91943551920468 15.999 > 5 129 O 0.77777777777778 0.22222222222222 0.91943551920468 15.999 > 5 130 O 0.11111111111111 0.55555555555556 0.91943551920468 15.999 > 5 131 O 0.44444444444444 0.55555555555556 0.91943551920468 15.999 > 5 132 O 0.77777777777778 0.55555555555556 0.91943551920468 15.999 > 5 133 O 0.11111111111111 0.88888888888889 0.91943551920468 15.999 > 5 134 O 0.44444444444444 0.88888888888889 0.91943551920468 15.999 > 5 135 O 0.77777777777778 0.88888888888889 0.91943551920468 15.999 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9416249 -0.0000000 0.0000000 -0.0000000 3.9416249 0.0000000 0.0000000 0.0000000 3.1331414 -------------------------- Born effective charges -------------------------- 1 Cd 2.5077865 -0.0000000 0.0000000 0.0000000 2.5077865 0.0000000 0.0000000 0.0000000 1.9687043 2 H 0.3761022 -0.0000000 0.0000000 0.0000000 0.3761022 0.0000000 0.0000000 0.0000000 0.4094398 3 H 0.3761022 -0.0000000 0.0000000 0.0000000 0.3761022 0.0000000 0.0000000 0.0000000 0.4094398 4 O -1.6299954 0.0000000 0.0000000 -0.0000000 -1.6299954 0.0000000 0.0000000 0.0000000 -1.3937920 5 O -1.6299954 0.0000000 0.0000000 -0.0000000 -1.6299954 0.0000000 0.0000000 0.0000000 -1.3937920 ---------------------------------------------------------------------------- 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: 405/405 Permutation basis: 3615/3615 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 322 Number of blocks in projector: 283 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: 145 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (322, 316), data: False |-- (78, 75), data: True |-- (99, 99), data: True |-- (145, 142), data: True ----- Solver_atoms: 1 -- 135 / 135 Time (Solver_compr_matrix_reshape): 0.013 Solver_block: 80 / 80 - Time: 0.246 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.261 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 405/405 Permutation basis: 3615/3615 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 322 Number of blocks in projector: 283 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: 145 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (322, 316), data: False |-- (78, 75), data: True |-- (99, 99), data: True |-- (145, 142), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:31:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:31:09]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.514091060358627 0.000000000000000 0.000000000000000 b -1.757045530179314 3.043292129482366 0.000000000000000 c 0.000000000000000 0.000000000000000 4.559686279999999 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 H 0.66666666666667 0.33333333333333 0.45686793459841 1.008 3 H 0.33333333333333 0.66666666666667 0.54313206540159 1.008 4 O 0.66666666666667 0.33333333333333 0.24169344238597 15.999 5 O 0.33333333333333 0.66666666666667 0.75830655761403 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.542273181075881 0.000000000000000 0.000000000000000 b -5.271136590537942 9.129876388447098 0.000000000000000 c 0.000000000000000 0.000000000000000 13.679058839999998 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.33333333333333 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.66666666666667 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.00000000000000 0.33333333333333 0.00000000000000 112.411 > 1 5 Cd 0.33333333333333 0.33333333333333 0.00000000000000 112.411 > 1 6 Cd 0.66666666666667 0.33333333333333 0.00000000000000 112.411 > 1 7 Cd 0.00000000000000 0.66666666666667 0.00000000000000 112.411 > 1 8 Cd 0.33333333333333 0.66666666666667 0.00000000000000 112.411 > 1 9 Cd 0.66666666666667 0.66666666666667 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.33333333333333 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.33333333333333 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.33333333333333 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.33333333333333 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.33333333333333 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.33333333333333 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.33333333333333 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.33333333333333 112.411 > 1 19 Cd 0.00000000000000 0.00000000000000 0.66666666666667 112.411 > 1 20 Cd 0.33333333333333 0.00000000000000 0.66666666666667 112.411 > 1 21 Cd 0.66666666666667 0.00000000000000 0.66666666666667 112.411 > 1 22 Cd 0.00000000000000 0.33333333333333 0.66666666666667 112.411 > 1 23 Cd 0.33333333333333 0.33333333333333 0.66666666666667 112.411 > 1 24 Cd 0.66666666666667 0.33333333333333 0.66666666666667 112.411 > 1 25 Cd 0.00000000000000 0.66666666666667 0.66666666666667 112.411 > 1 26 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 1 27 Cd 0.66666666666667 0.66666666666667 0.66666666666667 112.411 > 1 28 H 0.22222222222222 0.11111111111111 0.15228931153280 1.008 > 28 29 H 0.55555555555556 0.11111111111111 0.15228931153280 1.008 > 28 30 H 0.88888888888889 0.11111111111111 0.15228931153280 1.008 > 28 31 H 0.22222222222222 0.44444444444444 0.15228931153280 1.008 > 28 32 H 0.55555555555556 0.44444444444444 0.15228931153280 1.008 > 28 33 H 0.88888888888889 0.44444444444444 0.15228931153280 1.008 > 28 34 H 0.22222222222222 0.77777777777778 0.15228931153280 1.008 > 28 35 H 0.55555555555556 0.77777777777778 0.15228931153280 1.008 > 28 36 H 0.88888888888889 0.77777777777778 0.15228931153280 1.008 > 28 37 H 0.22222222222222 0.11111111111111 0.48562264486614 1.008 > 28 38 H 0.55555555555556 0.11111111111111 0.48562264486614 1.008 > 28 39 H 0.88888888888889 0.11111111111111 0.48562264486614 1.008 > 28 40 H 0.22222222222222 0.44444444444444 0.48562264486614 1.008 > 28 41 H 0.55555555555556 0.44444444444444 0.48562264486614 1.008 > 28 42 H 0.88888888888889 0.44444444444444 0.48562264486614 1.008 > 28 43 H 0.22222222222222 0.77777777777778 0.48562264486614 1.008 > 28 44 H 0.55555555555556 0.77777777777778 0.48562264486614 1.008 > 28 45 H 0.88888888888889 0.77777777777778 0.48562264486614 1.008 > 28 46 H 0.22222222222222 0.11111111111111 0.81895597819947 1.008 > 28 47 H 0.55555555555556 0.11111111111111 0.81895597819947 1.008 > 28 48 H 0.88888888888889 0.11111111111111 0.81895597819947 1.008 > 28 49 H 0.22222222222222 0.44444444444444 0.81895597819947 1.008 > 28 50 H 0.55555555555556 0.44444444444444 0.81895597819947 1.008 > 28 51 H 0.88888888888889 0.44444444444444 0.81895597819947 1.008 > 28 52 H 0.22222222222222 0.77777777777778 0.81895597819947 1.008 > 28 53 H 0.55555555555556 0.77777777777778 0.81895597819947 1.008 > 28 54 H 0.88888888888889 0.77777777777778 0.81895597819947 1.008 > 28 55 H 0.11111111111111 0.22222222222222 0.18104402180053 1.008 > 55 56 H 0.44444444444444 0.22222222222222 0.18104402180053 1.008 > 55 57 H 0.77777777777778 0.22222222222222 0.18104402180053 1.008 > 55 58 H 0.11111111111111 0.55555555555556 0.18104402180053 1.008 > 55 59 H 0.44444444444444 0.55555555555556 0.18104402180053 1.008 > 55 60 H 0.77777777777778 0.55555555555556 0.18104402180053 1.008 > 55 61 H 0.11111111111111 0.88888888888889 0.18104402180053 1.008 > 55 62 H 0.44444444444444 0.88888888888889 0.18104402180053 1.008 > 55 63 H 0.77777777777778 0.88888888888889 0.18104402180053 1.008 > 55 64 H 0.11111111111111 0.22222222222222 0.51437735513386 1.008 > 55 65 H 0.44444444444444 0.22222222222222 0.51437735513386 1.008 > 55 66 H 0.77777777777778 0.22222222222222 0.51437735513386 1.008 > 55 67 H 0.11111111111111 0.55555555555556 0.51437735513386 1.008 > 55 68 H 0.44444444444444 0.55555555555556 0.51437735513386 1.008 > 55 69 H 0.77777777777778 0.55555555555556 0.51437735513386 1.008 > 55 70 H 0.11111111111111 0.88888888888889 0.51437735513386 1.008 > 55 71 H 0.44444444444444 0.88888888888889 0.51437735513386 1.008 > 55 72 H 0.77777777777778 0.88888888888889 0.51437735513386 1.008 > 55 73 H 0.11111111111111 0.22222222222222 0.84771068846720 1.008 > 55 74 H 0.44444444444444 0.22222222222222 0.84771068846720 1.008 > 55 75 H 0.77777777777778 0.22222222222222 0.84771068846720 1.008 > 55 76 H 0.11111111111111 0.55555555555556 0.84771068846720 1.008 > 55 77 H 0.44444444444444 0.55555555555556 0.84771068846720 1.008 > 55 78 H 0.77777777777778 0.55555555555556 0.84771068846720 1.008 > 55 79 H 0.11111111111111 0.88888888888889 0.84771068846720 1.008 > 55 80 H 0.44444444444444 0.88888888888889 0.84771068846720 1.008 > 55 81 H 0.77777777777778 0.88888888888889 0.84771068846720 1.008 > 55 82 O 0.22222222222222 0.11111111111111 0.08056448079532 15.999 > 82 83 O 0.55555555555556 0.11111111111111 0.08056448079532 15.999 > 82 84 O 0.88888888888889 0.11111111111111 0.08056448079532 15.999 > 82 85 O 0.22222222222222 0.44444444444444 0.08056448079532 15.999 > 82 86 O 0.55555555555556 0.44444444444444 0.08056448079532 15.999 > 82 87 O 0.88888888888889 0.44444444444444 0.08056448079532 15.999 > 82 88 O 0.22222222222222 0.77777777777778 0.08056448079532 15.999 > 82 89 O 0.55555555555556 0.77777777777778 0.08056448079532 15.999 > 82 90 O 0.88888888888889 0.77777777777778 0.08056448079532 15.999 > 82 91 O 0.22222222222222 0.11111111111111 0.41389781412866 15.999 > 82 92 O 0.55555555555556 0.11111111111111 0.41389781412866 15.999 > 82 93 O 0.88888888888889 0.11111111111111 0.41389781412866 15.999 > 82 94 O 0.22222222222222 0.44444444444444 0.41389781412866 15.999 > 82 95 O 0.55555555555556 0.44444444444444 0.41389781412866 15.999 > 82 96 O 0.88888888888889 0.44444444444444 0.41389781412866 15.999 > 82 97 O 0.22222222222222 0.77777777777778 0.41389781412866 15.999 > 82 98 O 0.55555555555556 0.77777777777778 0.41389781412866 15.999 > 82 99 O 0.88888888888889 0.77777777777778 0.41389781412866 15.999 > 82 100 O 0.22222222222222 0.11111111111111 0.74723114746199 15.999 > 82 101 O 0.55555555555556 0.11111111111111 0.74723114746199 15.999 > 82 102 O 0.88888888888889 0.11111111111111 0.74723114746199 15.999 > 82 103 O 0.22222222222222 0.44444444444444 0.74723114746199 15.999 > 82 104 O 0.55555555555556 0.44444444444444 0.74723114746199 15.999 > 82 105 O 0.88888888888889 0.44444444444444 0.74723114746199 15.999 > 82 106 O 0.22222222222222 0.77777777777778 0.74723114746199 15.999 > 82 107 O 0.55555555555556 0.77777777777778 0.74723114746199 15.999 > 82 108 O 0.88888888888889 0.77777777777778 0.74723114746199 15.999 > 82 109 O 0.11111111111111 0.22222222222222 0.25276885253801 15.999 > 109 110 O 0.44444444444444 0.22222222222222 0.25276885253801 15.999 > 109 111 O 0.77777777777778 0.22222222222222 0.25276885253801 15.999 > 109 112 O 0.11111111111111 0.55555555555556 0.25276885253801 15.999 > 109 113 O 0.44444444444444 0.55555555555556 0.25276885253801 15.999 > 109 114 O 0.77777777777778 0.55555555555556 0.25276885253801 15.999 > 109 115 O 0.11111111111111 0.88888888888889 0.25276885253801 15.999 > 109 116 O 0.44444444444444 0.88888888888889 0.25276885253801 15.999 > 109 117 O 0.77777777777778 0.88888888888889 0.25276885253801 15.999 > 109 118 O 0.11111111111111 0.22222222222222 0.58610218587134 15.999 > 109 119 O 0.44444444444444 0.22222222222222 0.58610218587134 15.999 > 109 120 O 0.77777777777778 0.22222222222222 0.58610218587134 15.999 > 109 121 O 0.11111111111111 0.55555555555556 0.58610218587134 15.999 > 109 122 O 0.44444444444444 0.55555555555556 0.58610218587134 15.999 > 109 123 O 0.77777777777778 0.55555555555556 0.58610218587134 15.999 > 109 124 O 0.11111111111111 0.88888888888889 0.58610218587134 15.999 > 109 125 O 0.44444444444444 0.88888888888889 0.58610218587134 15.999 > 109 126 O 0.77777777777778 0.88888888888889 0.58610218587134 15.999 > 109 127 O 0.11111111111111 0.22222222222222 0.91943551920468 15.999 > 109 128 O 0.44444444444444 0.22222222222222 0.91943551920468 15.999 > 109 129 O 0.77777777777778 0.22222222222222 0.91943551920468 15.999 > 109 130 O 0.11111111111111 0.55555555555556 0.91943551920468 15.999 > 109 131 O 0.44444444444444 0.55555555555556 0.91943551920468 15.999 > 109 132 O 0.77777777777778 0.55555555555556 0.91943551920468 15.999 > 109 133 O 0.11111111111111 0.88888888888889 0.91943551920468 15.999 > 109 134 O 0.44444444444444 0.88888888888889 0.91943551920468 15.999 > 109 135 O 0.77777777777778 0.88888888888889 0.91943551920468 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9416249 -0.0000000 0.0000000 -0.0000000 3.9416249 0.0000000 0.0000000 0.0000000 3.1331414 -------------------------- Born effective charges -------------------------- 1 Cd 2.5077865 -0.0000000 0.0000000 0.0000000 2.5077865 0.0000000 0.0000000 0.0000000 1.9687043 2 H 0.3761022 -0.0000000 0.0000000 0.0000000 0.3761022 0.0000000 0.0000000 0.0000000 0.4094398 3 H 0.3761022 -0.0000000 0.0000000 0.0000000 0.3761022 0.0000000 0.0000000 0.0000000 0.4094398 4 O -1.6299954 0.0000000 0.0000000 -0.0000000 -1.6299954 0.0000000 0.0000000 0.0000000 -1.3937920 5 O -1.6299954 0.0000000 0.0000000 -0.0000000 -1.6299954 0.0000000 0.0000000 0.0000000 -1.3937920 ---------------------------------------------------------------------------- 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[ 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:31:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:31:17]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.514091060358627 0.000000000000000 0.000000000000000 b -1.757045530179314 3.043292129482366 0.000000000000000 c 0.000000000000000 0.000000000000000 4.559686279999999 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 H 0.66666666666667 0.33333333333333 0.45686793459841 1.008 3 H 0.33333333333333 0.66666666666667 0.54313206540159 1.008 4 O 0.66666666666667 0.33333333333333 0.24169344238597 15.999 5 O 0.33333333333333 0.66666666666667 0.75830655761403 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.542273181075881 0.000000000000000 0.000000000000000 b -5.271136590537942 9.129876388447098 0.000000000000000 c 0.000000000000000 0.000000000000000 13.679058839999998 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.33333333333333 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.66666666666667 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.00000000000000 0.33333333333333 0.00000000000000 112.411 > 1 5 Cd 0.33333333333333 0.33333333333333 0.00000000000000 112.411 > 1 6 Cd 0.66666666666667 0.33333333333333 0.00000000000000 112.411 > 1 7 Cd 0.00000000000000 0.66666666666667 0.00000000000000 112.411 > 1 8 Cd 0.33333333333333 0.66666666666667 0.00000000000000 112.411 > 1 9 Cd 0.66666666666667 0.66666666666667 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.33333333333333 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.33333333333333 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.33333333333333 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.33333333333333 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.33333333333333 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.33333333333333 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.33333333333333 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.33333333333333 112.411 > 1 19 Cd 0.00000000000000 0.00000000000000 0.66666666666667 112.411 > 1 20 Cd 0.33333333333333 0.00000000000000 0.66666666666667 112.411 > 1 21 Cd 0.66666666666667 0.00000000000000 0.66666666666667 112.411 > 1 22 Cd 0.00000000000000 0.33333333333333 0.66666666666667 112.411 > 1 23 Cd 0.33333333333333 0.33333333333333 0.66666666666667 112.411 > 1 24 Cd 0.66666666666667 0.33333333333333 0.66666666666667 112.411 > 1 25 Cd 0.00000000000000 0.66666666666667 0.66666666666667 112.411 > 1 26 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 1 27 Cd 0.66666666666667 0.66666666666667 0.66666666666667 112.411 > 1 28 H 0.22222222222222 0.11111111111111 0.15228931153280 1.008 > 28 29 H 0.55555555555556 0.11111111111111 0.15228931153280 1.008 > 28 30 H 0.88888888888889 0.11111111111111 0.15228931153280 1.008 > 28 31 H 0.22222222222222 0.44444444444444 0.15228931153280 1.008 > 28 32 H 0.55555555555556 0.44444444444444 0.15228931153280 1.008 > 28 33 H 0.88888888888889 0.44444444444444 0.15228931153280 1.008 > 28 34 H 0.22222222222222 0.77777777777778 0.15228931153280 1.008 > 28 35 H 0.55555555555556 0.77777777777778 0.15228931153280 1.008 > 28 36 H 0.88888888888889 0.77777777777778 0.15228931153280 1.008 > 28 37 H 0.22222222222222 0.11111111111111 0.48562264486614 1.008 > 28 38 H 0.55555555555556 0.11111111111111 0.48562264486614 1.008 > 28 39 H 0.88888888888889 0.11111111111111 0.48562264486614 1.008 > 28 40 H 0.22222222222222 0.44444444444444 0.48562264486614 1.008 > 28 41 H 0.55555555555556 0.44444444444444 0.48562264486614 1.008 > 28 42 H 0.88888888888889 0.44444444444444 0.48562264486614 1.008 > 28 43 H 0.22222222222222 0.77777777777778 0.48562264486614 1.008 > 28 44 H 0.55555555555556 0.77777777777778 0.48562264486614 1.008 > 28 45 H 0.88888888888889 0.77777777777778 0.48562264486614 1.008 > 28 46 H 0.22222222222222 0.11111111111111 0.81895597819947 1.008 > 28 47 H 0.55555555555556 0.11111111111111 0.81895597819947 1.008 > 28 48 H 0.88888888888889 0.11111111111111 0.81895597819947 1.008 > 28 49 H 0.22222222222222 0.44444444444444 0.81895597819947 1.008 > 28 50 H 0.55555555555556 0.44444444444444 0.81895597819947 1.008 > 28 51 H 0.88888888888889 0.44444444444444 0.81895597819947 1.008 > 28 52 H 0.22222222222222 0.77777777777778 0.81895597819947 1.008 > 28 53 H 0.55555555555556 0.77777777777778 0.81895597819947 1.008 > 28 54 H 0.88888888888889 0.77777777777778 0.81895597819947 1.008 > 28 55 H 0.11111111111111 0.22222222222222 0.18104402180053 1.008 > 55 56 H 0.44444444444444 0.22222222222222 0.18104402180053 1.008 > 55 57 H 0.77777777777778 0.22222222222222 0.18104402180053 1.008 > 55 58 H 0.11111111111111 0.55555555555556 0.18104402180053 1.008 > 55 59 H 0.44444444444444 0.55555555555556 0.18104402180053 1.008 > 55 60 H 0.77777777777778 0.55555555555556 0.18104402180053 1.008 > 55 61 H 0.11111111111111 0.88888888888889 0.18104402180053 1.008 > 55 62 H 0.44444444444444 0.88888888888889 0.18104402180053 1.008 > 55 63 H 0.77777777777778 0.88888888888889 0.18104402180053 1.008 > 55 64 H 0.11111111111111 0.22222222222222 0.51437735513386 1.008 > 55 65 H 0.44444444444444 0.22222222222222 0.51437735513386 1.008 > 55 66 H 0.77777777777778 0.22222222222222 0.51437735513386 1.008 > 55 67 H 0.11111111111111 0.55555555555556 0.51437735513386 1.008 > 55 68 H 0.44444444444444 0.55555555555556 0.51437735513386 1.008 > 55 69 H 0.77777777777778 0.55555555555556 0.51437735513386 1.008 > 55 70 H 0.11111111111111 0.88888888888889 0.51437735513386 1.008 > 55 71 H 0.44444444444444 0.88888888888889 0.51437735513386 1.008 > 55 72 H 0.77777777777778 0.88888888888889 0.51437735513386 1.008 > 55 73 H 0.11111111111111 0.22222222222222 0.84771068846720 1.008 > 55 74 H 0.44444444444444 0.22222222222222 0.84771068846720 1.008 > 55 75 H 0.77777777777778 0.22222222222222 0.84771068846720 1.008 > 55 76 H 0.11111111111111 0.55555555555556 0.84771068846720 1.008 > 55 77 H 0.44444444444444 0.55555555555556 0.84771068846720 1.008 > 55 78 H 0.77777777777778 0.55555555555556 0.84771068846720 1.008 > 55 79 H 0.11111111111111 0.88888888888889 0.84771068846720 1.008 > 55 80 H 0.44444444444444 0.88888888888889 0.84771068846720 1.008 > 55 81 H 0.77777777777778 0.88888888888889 0.84771068846720 1.008 > 55 82 O 0.22222222222222 0.11111111111111 0.08056448079532 15.999 > 82 83 O 0.55555555555556 0.11111111111111 0.08056448079532 15.999 > 82 84 O 0.88888888888889 0.11111111111111 0.08056448079532 15.999 > 82 85 O 0.22222222222222 0.44444444444444 0.08056448079532 15.999 > 82 86 O 0.55555555555556 0.44444444444444 0.08056448079532 15.999 > 82 87 O 0.88888888888889 0.44444444444444 0.08056448079532 15.999 > 82 88 O 0.22222222222222 0.77777777777778 0.08056448079532 15.999 > 82 89 O 0.55555555555556 0.77777777777778 0.08056448079532 15.999 > 82 90 O 0.88888888888889 0.77777777777778 0.08056448079532 15.999 > 82 91 O 0.22222222222222 0.11111111111111 0.41389781412866 15.999 > 82 92 O 0.55555555555556 0.11111111111111 0.41389781412866 15.999 > 82 93 O 0.88888888888889 0.11111111111111 0.41389781412866 15.999 > 82 94 O 0.22222222222222 0.44444444444444 0.41389781412866 15.999 > 82 95 O 0.55555555555556 0.44444444444444 0.41389781412866 15.999 > 82 96 O 0.88888888888889 0.44444444444444 0.41389781412866 15.999 > 82 97 O 0.22222222222222 0.77777777777778 0.41389781412866 15.999 > 82 98 O 0.55555555555556 0.77777777777778 0.41389781412866 15.999 > 82 99 O 0.88888888888889 0.77777777777778 0.41389781412866 15.999 > 82 100 O 0.22222222222222 0.11111111111111 0.74723114746199 15.999 > 82 101 O 0.55555555555556 0.11111111111111 0.74723114746199 15.999 > 82 102 O 0.88888888888889 0.11111111111111 0.74723114746199 15.999 > 82 103 O 0.22222222222222 0.44444444444444 0.74723114746199 15.999 > 82 104 O 0.55555555555556 0.44444444444444 0.74723114746199 15.999 > 82 105 O 0.88888888888889 0.44444444444444 0.74723114746199 15.999 > 82 106 O 0.22222222222222 0.77777777777778 0.74723114746199 15.999 > 82 107 O 0.55555555555556 0.77777777777778 0.74723114746199 15.999 > 82 108 O 0.88888888888889 0.77777777777778 0.74723114746199 15.999 > 82 109 O 0.11111111111111 0.22222222222222 0.25276885253801 15.999 > 109 110 O 0.44444444444444 0.22222222222222 0.25276885253801 15.999 > 109 111 O 0.77777777777778 0.22222222222222 0.25276885253801 15.999 > 109 112 O 0.11111111111111 0.55555555555556 0.25276885253801 15.999 > 109 113 O 0.44444444444444 0.55555555555556 0.25276885253801 15.999 > 109 114 O 0.77777777777778 0.55555555555556 0.25276885253801 15.999 > 109 115 O 0.11111111111111 0.88888888888889 0.25276885253801 15.999 > 109 116 O 0.44444444444444 0.88888888888889 0.25276885253801 15.999 > 109 117 O 0.77777777777778 0.88888888888889 0.25276885253801 15.999 > 109 118 O 0.11111111111111 0.22222222222222 0.58610218587134 15.999 > 109 119 O 0.44444444444444 0.22222222222222 0.58610218587134 15.999 > 109 120 O 0.77777777777778 0.22222222222222 0.58610218587134 15.999 > 109 121 O 0.11111111111111 0.55555555555556 0.58610218587134 15.999 > 109 122 O 0.44444444444444 0.55555555555556 0.58610218587134 15.999 > 109 123 O 0.77777777777778 0.55555555555556 0.58610218587134 15.999 > 109 124 O 0.11111111111111 0.88888888888889 0.58610218587134 15.999 > 109 125 O 0.44444444444444 0.88888888888889 0.58610218587134 15.999 > 109 126 O 0.77777777777778 0.88888888888889 0.58610218587134 15.999 > 109 127 O 0.11111111111111 0.22222222222222 0.91943551920468 15.999 > 109 128 O 0.44444444444444 0.22222222222222 0.91943551920468 15.999 > 109 129 O 0.77777777777778 0.22222222222222 0.91943551920468 15.999 > 109 130 O 0.11111111111111 0.55555555555556 0.91943551920468 15.999 > 109 131 O 0.44444444444444 0.55555555555556 0.91943551920468 15.999 > 109 132 O 0.77777777777778 0.55555555555556 0.91943551920468 15.999 > 109 133 O 0.11111111111111 0.88888888888889 0.91943551920468 15.999 > 109 134 O 0.44444444444444 0.88888888888889 0.91943551920468 15.999 > 109 135 O 0.77777777777778 0.88888888888889 0.91943551920468 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9416249 -0.0000000 0.0000000 -0.0000000 3.9416249 0.0000000 0.0000000 0.0000000 3.1331414 -------------------------- Born effective charges -------------------------- 1 Cd 2.5077865 -0.0000000 0.0000000 0.0000000 2.5077865 0.0000000 0.0000000 0.0000000 1.9687043 2 H 0.3761022 -0.0000000 0.0000000 0.0000000 0.3761022 0.0000000 0.0000000 0.0000000 0.4094398 3 H 0.3761022 -0.0000000 0.0000000 0.0000000 0.3761022 0.0000000 0.0000000 0.0000000 0.4094398 4 O -1.6299954 0.0000000 0.0000000 -0.0000000 -1.6299954 0.0000000 0.0000000 0.0000000 -1.3937920 5 O -1.6299954 0.0000000 0.0000000 -0.0000000 -1.6299954 0.0000000 0.0000000 0.0000000 -1.3937920 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 11 ] 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: 1.14, Number of G-points: 287, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/285) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 285 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 7.063 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.672 ( 0.000 0.000 0.000) 0.000 7.672 ( 0.000 0.000 0.000) 0.000 8.414 ( 0.000 0.000 0.000) 0.000 11.434 ( 0.000 0.000 0.000) 0.000 12.274 ( 0.000 0.000 0.000) 0.000 12.274 ( 0.000 0.000 0.000) 0.000 23.498 ( 0.000 0.000 0.000) 0.000 23.498 ( 0.000 0.000 0.000) 0.000 107.825 ( 0.000 0.000 0.000) 0.000 108.853 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/285) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 13.895 8.022 0.874) 16.068 0.440 ( 18.514 10.689 -0.487) 21.384 0.975 ( 40.717 23.508 0.030) 47.016 6.951 ( -7.908 -4.565 5.463) 10.641 7.144 ( 6.533 3.772 -3.586) 8.353 7.799 ( 9.193 5.307 -4.460) 11.514 8.379 ( -3.252 -1.878 7.764) 8.624 8.917 ( 5.025 2.901 -5.454) 7.963 11.405 ( -2.369 -1.368 -0.014) 2.735 12.168 ( -8.768 -5.062 2.681) 10.473 16.907 ( 2.378 1.373 -3.314) 4.303 23.534 ( 3.051 1.761 2.924) 4.578 23.584 ( 7.121 4.111 -1.707) 8.398 107.832 ( 0.570 0.329 0.002) 0.658 108.833 ( -1.584 -0.914 -0.009) 1.829 ======================= Grid point 2 (3/285) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 16.035 9.258 0.206) 18.516 0.876 ( 18.213 10.515 0.078) 21.031 1.921 ( 38.785 22.392 0.200) 44.785 6.742 ( -9.140 -5.277 6.892) 12.605 7.350 ( 10.208 5.894 -5.801) 13.137 8.051 ( 11.457 6.615 -4.891) 14.105 8.254 ( -7.141 -4.123 5.903) 10.141 9.104 ( 10.561 6.097 -2.436) 12.436 11.330 ( -3.717 -2.146 -0.046) 4.292 11.868 ( -16.213 -9.361 3.979) 19.139 16.983 ( 3.851 2.223 -4.441) 6.284 23.639 ( 5.716 3.300 4.030) 7.734 23.824 ( 12.874 7.433 -2.783) 15.124 107.851 ( 1.047 0.605 0.013) 1.209 108.779 ( -2.909 -1.679 -0.050) 3.359 ======================= Grid point 3 (4/285) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 16.926 9.772 -0.432) 19.549 1.300 ( 17.390 10.040 0.782) 20.095 2.802 ( 35.299 20.380 0.302) 40.761 6.528 ( -8.847 -5.108 7.112) 12.448 7.593 ( 9.501 5.485 -5.040) 12.073 8.056 ( -8.934 -5.158 0.700) 10.340 8.326 ( 11.500 6.640 -4.144) 13.911 9.403 ( 14.301 8.257 1.192) 16.556 11.242 ( -3.394 -1.960 0.089) 3.920 11.419 ( -21.173 -12.224 3.317) 24.673 17.079 ( 4.009 2.315 -2.657) 5.337 23.799 ( 7.598 4.387 2.698) 9.179 24.176 ( 16.330 9.428 -3.016) 19.096 107.880 ( 1.368 0.790 0.041) 1.580 108.699 ( -3.778 -2.181 -0.136) 4.365 ======================= Grid point 4 (5/285) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 15.893 9.176 -0.921) 18.375 1.695 ( 15.771 9.106 1.368) 18.263 3.581 ( 30.057 17.354 0.184) 34.708 6.320 ( -8.809 -5.086 6.868) 12.274 7.705 ( -3.819 -2.205 0.945) 4.510 7.920 ( 1.266 0.731 -6.201) 6.371 8.589 ( 10.566 6.100 -3.105) 12.589 9.760 ( 15.344 8.859 1.500) 17.781 10.891 ( -22.708 -13.110 1.188) 26.248 11.182 ( -1.423 -0.822 0.569) 1.739 17.165 ( 3.071 1.773 0.946) 3.671 23.991 ( 8.347 4.819 -0.160) 9.640 24.578 ( 17.132 9.891 -2.613) 19.954 107.915 ( 1.507 0.870 0.085) 1.742 108.605 ( -4.090 -2.362 -0.249) 4.730 ======================= Grid point 5 (6/285) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 13.143 7.588 -1.235) 15.226 2.040 ( 13.224 7.635 1.627) 15.357 4.215 ( 23.155 13.369 -0.163) 26.738 6.106 ( -9.282 -5.359 6.118) 12.341 7.523 ( -8.516 -4.917 -0.027) 9.834 8.015 ( 4.008 2.314 -3.808) 5.993 8.821 ( 8.868 5.120 -2.064) 10.446 10.109 ( 13.614 7.860 -0.096) 15.721 10.373 ( -20.358 -11.754 -1.142) 23.535 11.181 ( 1.265 0.730 1.182) 1.879 17.221 ( 1.667 0.963 4.264) 4.678 24.185 ( 7.783 4.494 -2.795) 9.412 24.968 ( 15.391 8.886 -1.925) 17.876 107.950 ( 1.470 0.849 0.135) 1.703 108.510 ( -3.837 -2.215 -0.342) 4.443 ======================= Grid point 6 (7/285) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 9.179 5.299 -1.258) 10.673 2.314 ( 9.730 5.618 1.458) 11.330 4.671 ( 15.261 8.811 -0.499) 17.629 5.885 ( -9.046 -5.222 4.624) 11.423 7.346 ( -6.128 -3.538 -0.309) 7.082 8.083 ( 1.752 1.011 -1.642) 2.606 9.004 ( 6.458 3.728 -1.156) 7.546 9.952 ( -14.741 -8.511 -2.327) 17.180 10.390 ( 9.899 5.715 -1.271) 11.501 11.234 ( 2.931 1.692 1.327) 3.635 17.246 ( 0.489 0.283 5.412) 5.441 24.350 ( 5.980 3.453 -3.742) 7.854 25.291 ( 11.527 6.655 -1.212) 13.365 107.983 ( 1.251 0.722 0.163) 1.454 108.427 ( -3.050 -1.761 -0.358) 3.540 ======================= Grid point 7 (8/285) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 4.639 2.678 -0.828) 5.420 2.494 ( 5.265 3.040 0.869) 6.141 4.939 ( 7.392 4.268 -0.459) 8.548 5.700 ( -6.034 -3.484 2.454) 7.387 7.238 ( -2.982 -1.722 -0.110) 3.445 8.106 ( 0.432 0.249 -0.537) 0.733 9.122 ( 3.440 1.986 -0.456) 3.998 9.687 ( -7.526 -4.345 -1.791) 8.872 10.571 ( 5.206 3.006 -1.065) 6.105 11.301 ( 2.313 1.336 0.797) 2.788 17.250 ( -0.035 -0.020 3.702) 3.702 24.461 ( 3.239 1.870 -2.574) 4.541 25.503 ( 6.154 3.553 -0.575) 7.129 108.008 ( 0.774 0.447 0.125) 0.902 108.369 ( -1.743 -1.006 -0.243) 2.027 ======================= Grid point 8 (9/285) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 401 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 0.000 0.000 -0.000) 0.000 2.558 ( 0.000 0.000 -0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.624 ( 0.000 0.000 0.000) 0.000 7.203 ( 0.000 0.000 -0.000) 0.000 8.110 ( 0.000 0.000 -0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 9.597 ( 0.000 0.000 -0.000) 0.000 10.633 ( 0.000 0.000 0.000) 0.000 11.330 ( 0.000 0.000 0.000) 0.000 17.249 ( 0.000 0.000 0.000) 0.000 24.500 ( 0.000 0.000 -0.000) 0.000 25.577 ( 0.000 0.000 0.000) 0.000 108.017 ( 0.000 0.000 -0.000) 0.000 108.348 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 18 (10/285) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 8.868 15.359 0.000) 17.735 0.789 ( 11.554 20.012 0.000) 23.108 1.660 ( 22.288 38.605 0.000) 44.577 6.988 ( -1.583 -2.743 0.000) 3.167 7.045 ( 0.112 0.194 0.000) 0.224 7.967 ( 3.386 5.864 0.000) 6.771 8.406 ( 3.257 5.641 0.000) 6.513 9.002 ( 3.532 6.117 0.000) 7.063 11.353 ( -2.042 -3.537 0.000) 4.084 11.963 ( -8.458 -14.649 0.000) 16.915 16.965 ( 2.399 4.154 0.000) 4.797 23.513 ( 0.147 0.255 0.000) 0.294 23.835 ( 9.175 15.891 0.000) 18.350 107.845 ( 0.539 0.934 0.000) 1.079 108.797 ( -1.498 -2.594 0.000) 2.996 ======================= Grid point 19 (11/285) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 13.002 13.911 -0.125) 19.042 1.212 ( 12.131 20.504 0.269) 23.826 2.472 ( 28.385 29.635 0.165) 41.036 6.771 ( -17.038 6.610 6.648) 19.447 7.255 ( 21.196 -10.671 -6.092) 24.500 7.957 ( -1.726 -8.348 0.319) 8.530 8.590 ( -2.839 25.342 -1.432) 25.541 9.201 ( 13.491 3.699 0.415) 13.995 11.270 ( -2.839 -3.482 -0.020) 4.493 11.583 ( -14.828 -18.022 2.056) 23.429 17.068 ( 3.009 6.012 -1.941) 6.998 23.556 ( 7.697 -5.839 0.961) 9.709 24.206 ( 9.370 23.617 -0.739) 25.419 107.869 ( 0.965 1.124 0.016) 1.482 108.730 ( -2.671 -3.100 -0.055) 4.092 ======================= Grid point 20 (12/285) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 14.203 11.781 -0.510) 18.460 1.629 ( 10.550 20.974 0.795) 23.491 3.250 ( 28.515 22.301 0.214) 36.201 6.542 ( -15.802 5.511 6.760) 18.050 7.529 ( 21.228 -10.864 -5.562) 24.486 7.787 ( -5.221 -10.885 0.268) 12.075 8.780 ( -5.627 26.230 -3.556) 27.062 9.536 ( 18.024 5.065 2.023) 18.831 11.089 ( -18.104 -19.082 1.065) 26.325 11.196 ( -2.025 -2.717 0.793) 3.480 17.186 ( 1.686 8.201 -0.425) 8.383 23.656 ( 13.665 -12.222 0.076) 18.334 24.637 ( 8.401 28.676 -1.409) 29.914 107.901 ( 1.224 1.222 0.049) 1.730 108.642 ( -3.354 -3.294 -0.152) 4.704 ======================= Grid point 21 (13/285) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 13.396 8.598 -0.769) 15.936 2.009 ( 7.892 20.590 1.140) 22.080 3.926 ( 25.129 15.679 0.022) 29.620 6.316 ( -15.189 3.811 6.366) 16.905 7.569 ( -4.747 -12.343 -1.169) 13.276 7.771 ( 15.647 -7.537 -3.313) 17.681 8.935 ( -3.981 20.792 -2.760) 21.349 9.906 ( 16.477 5.238 0.854) 17.311 10.572 ( -17.948 -16.817 -0.424) 24.599 11.161 ( 0.489 -1.279 1.105) 1.759 17.289 ( -1.100 10.622 2.596) 10.990 23.782 ( 18.036 -18.629 -1.769) 25.990 25.074 ( 5.680 31.159 -1.711) 31.719 107.937 ( 1.297 1.244 0.097) 1.800 108.547 ( -3.473 -3.186 -0.261) 4.720 ======================= Grid point 22 (14/285) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 11.182 4.509 -0.846) 12.086 2.324 ( 4.433 19.116 1.153) 19.657 4.453 ( 19.322 9.468 -0.321) 21.520 6.079 ( -14.552 2.021 5.278) 15.611 7.374 ( -4.260 -9.278 -0.794) 10.241 7.929 ( 10.785 -7.644 -2.136) 13.391 9.068 ( -1.981 15.474 -1.585) 15.680 10.057 ( -7.752 -13.476 -1.792) 15.650 10.287 ( 6.063 4.919 -0.930) 7.863 11.186 ( 3.015 -0.408 1.544) 3.412 17.361 ( -4.412 13.036 4.768) 14.565 23.906 ( 20.683 -24.608 -3.117) 32.297 25.461 ( 1.204 31.415 -1.587) 31.478 107.971 ( 1.179 1.211 0.142) 1.696 108.458 ( -3.023 -2.821 -0.328) 4.148 ======================= Grid point 23 (15/285) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 8.204 0.048 -0.698) 8.234 2.552 ( 0.318 16.643 0.858) 16.668 4.802 ( 12.313 3.762 -0.491) 12.885 5.856 ( -12.142 1.919 3.421) 12.760 7.235 ( -1.917 -6.851 -0.302) 7.121 8.004 ( 6.759 -7.559 -1.094) 10.199 9.177 ( -1.614 11.499 -0.742) 11.636 9.763 ( -8.358 -8.674 -2.107) 12.229 10.488 ( 7.657 3.341 -1.251) 8.448 11.247 ( 3.946 -0.679 1.297) 4.209 17.401 ( -7.239 15.050 4.538) 17.306 24.005 ( 21.505 -29.563 -2.934) 36.674 25.748 ( -4.625 29.862 -1.108) 30.239 108.002 ( 0.818 1.096 0.147) 1.375 108.386 ( -2.010 -2.225 -0.296) 3.013 ======================= Grid point 24 (16/285) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 4.853 -3.777 -0.278) 6.156 2.672 ( -4.409 13.594 0.321) 14.295 4.971 ( 5.305 -1.189 -0.236) 5.442 5.714 ( -6.965 4.535 1.157) 8.392 7.166 ( 0.923 -4.925 -0.036) 5.011 8.027 ( 4.904 -7.660 -0.336) 9.101 9.239 ( -3.197 8.751 -0.200) 9.318 9.605 ( -2.721 -2.949 -0.883) 4.109 10.604 ( 3.326 0.002 -0.554) 3.372 11.295 ( 2.690 -1.952 0.479) 3.358 17.417 ( -8.944 16.153 1.855) 18.557 24.059 ( 20.590 -32.933 -1.192) 38.858 25.901 ( -11.187 26.958 -0.396) 29.190 108.020 ( 0.121 0.796 0.068) 0.808 108.345 ( -0.439 -1.364 -0.125) 1.438 ======================= Grid point 35 (17/285) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 8.979 15.552 0.000) 17.958 1.663 ( 12.969 22.463 0.000) 25.938 3.095 ( 17.533 30.368 0.000) 35.066 6.918 ( -0.068 -0.117 0.000) 0.135 7.057 ( -0.652 -1.129 0.000) 1.303 7.786 ( -4.708 -8.154 0.000) 9.415 9.095 ( 11.917 20.641 0.000) 23.835 9.286 ( 4.043 7.002 0.000) 8.086 11.152 ( -13.381 -23.177 0.000) 26.762 11.197 ( -1.959 -3.393 0.000) 3.917 17.222 ( 5.001 8.662 0.000) 10.002 23.453 ( -2.388 -4.136 0.000) 4.775 24.719 ( 14.873 25.761 0.000) 29.746 107.896 ( 0.865 1.499 0.000) 1.731 108.655 ( -2.344 -4.061 0.000) 4.689 ======================= Grid point 36 (18/285) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 10.074 11.358 -0.238) 15.184 2.108 ( 9.522 24.536 0.385) 26.321 3.695 ( 19.888 20.745 0.051) 28.738 6.711 ( -20.644 9.709 6.126) 23.622 7.219 ( 19.108 -16.870 -5.745) 26.129 7.642 ( -2.589 -5.049 0.379) 5.687 9.276 ( -8.341 20.566 -2.703) 22.357 9.630 ( 20.189 4.753 1.888) 20.827 10.667 ( -14.569 -20.731 -0.175) 25.339 11.142 ( -0.661 -2.431 0.613) 2.592 17.412 ( 3.161 13.538 0.796) 13.925 23.384 ( 4.846 -13.821 -0.639) 14.660 25.244 ( 11.681 29.435 -0.634) 31.675 107.930 ( 1.081 1.541 0.035) 1.883 108.567 ( -2.854 -3.971 -0.098) 4.891 ======================= Grid point 37 (19/285) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 9.339 5.861 -0.329) 11.031 2.492 ( 4.523 25.280 0.594) 25.688 4.211 ( 18.793 11.885 -0.114) 22.237 6.431 ( -19.615 5.959 5.378) 21.194 7.270 ( 4.815 -14.262 -3.271) 15.404 7.645 ( 8.732 -6.329 -0.757) 10.810 9.329 ( -6.818 16.866 -1.639) 18.265 9.940 ( 8.752 -3.779 -0.286) 9.537 10.289 ( -5.937 -7.514 -0.870) 9.616 11.129 ( 1.700 -1.893 1.346) 2.878 17.600 ( -1.300 19.437 2.790) 19.679 23.338 ( 11.674 -23.819 -1.933) 26.596 25.722 ( 6.895 30.678 -1.037) 31.460 107.965 ( 1.115 1.565 0.083) 1.924 108.476 ( -2.818 -3.660 -0.197) 4.624 ======================= Grid point 38 (20/285) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 7.744 -0.598 -0.272) 7.772 2.781 ( -0.796 24.277 0.558) 24.297 4.595 ( 14.829 4.346 -0.332) 15.456 6.152 ( -16.870 4.087 3.816) 17.772 7.175 ( -0.549 -9.054 -0.924) 9.118 7.740 ( 10.695 -11.025 -1.507) 15.434 9.384 ( -5.304 14.695 -0.862) 15.646 9.804 ( -6.620 -9.389 -1.668) 11.609 10.373 ( 8.448 2.806 -1.053) 8.964 11.159 ( 3.786 -2.295 1.644) 4.722 17.755 ( -7.130 25.008 3.850) 26.288 23.308 ( 17.528 -32.626 -2.615) 37.128 26.104 ( 0.762 29.803 -1.039) 29.831 108.000 ( 0.921 1.583 0.120) 1.836 108.395 ( -2.208 -3.194 -0.245) 3.891 ======================= Grid point 39 (21/285) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 6.484 -6.507 -0.140) 9.187 2.958 ( -6.002 21.987 0.334) 22.794 4.823 ( 9.256 -1.651 -0.305) 9.407 5.941 ( -11.867 5.765 1.870) 13.325 7.089 ( 0.367 -6.733 -0.038) 6.743 7.790 ( 9.078 -13.160 -1.045) 16.022 9.436 ( -5.283 13.227 -0.453) 14.250 9.641 ( -4.594 -2.439 -1.031) 5.302 10.516 ( 5.933 -0.712 -0.905) 6.044 11.203 ( 4.172 -3.544 1.083) 5.581 17.855 ( -12.708 28.620 2.778) 31.438 23.291 ( 21.679 -38.655 -1.884) 44.359 26.350 ( -6.271 27.264 -0.640) 27.983 108.028 ( 0.362 1.498 0.103) 1.544 108.337 ( -0.952 -2.546 -0.184) 2.724 ======================= Grid point 40 (22/285) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 5.433 -9.410 -0.000) 10.866 3.018 ( -11.067 19.168 -0.000) 22.133 4.896 ( 3.401 -5.891 0.000) 6.802 5.864 ( -5.437 9.417 -0.000) 10.874 7.057 ( 2.956 -5.121 -0.000) 5.913 7.801 ( 8.038 -13.922 0.000) 16.076 9.458 ( -6.957 12.051 -0.000) 13.915 9.588 ( -0.940 1.628 0.000) 1.880 10.565 ( 2.160 -3.742 0.000) 4.321 11.223 ( 2.824 -4.891 -0.000) 5.648 17.889 ( -16.679 28.890 -0.000) 33.359 23.285 ( 23.466 -40.644 0.000) 46.931 26.435 ( -13.588 23.534 0.000) 27.175 108.040 ( -0.623 1.079 -0.000) 1.246 108.314 ( 0.905 -1.567 0.000) 1.810 ======================= Grid point 53 (23/285) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 4.927 8.534 0.000) 9.855 2.598 ( 12.932 22.399 0.000) 25.864 4.091 ( 10.147 17.575 0.000) 20.294 6.800 ( -6.352 -11.002 0.000) 12.704 6.973 ( 1.261 2.184 0.000) 2.522 7.549 ( -2.358 -4.085 0.000) 4.717 9.551 ( 3.460 5.993 0.000) 6.920 9.772 ( 4.451 7.709 0.000) 8.902 10.306 ( -6.871 -11.901 0.000) 13.742 11.101 ( -0.828 -1.434 0.000) 1.656 17.725 ( 9.546 16.533 0.000) 19.091 23.097 ( -8.034 -13.915 0.000) 16.068 25.820 ( 15.154 26.247 0.000) 30.307 107.964 ( 1.007 1.744 0.000) 2.014 108.483 ( -2.401 -4.159 0.000) 4.802 ======================= Grid point 54 (24/285) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 3.842 0.848 -0.036) 3.935 3.006 ( 5.715 23.912 0.195) 24.586 4.410 ( 11.032 7.483 -0.112) 13.331 6.487 ( -16.467 -2.069 2.754) 16.823 7.058 ( 4.967 -4.995 -1.667) 7.239 7.484 ( 3.286 -9.365 -0.627) 9.945 9.617 ( -4.197 11.130 -0.494) 11.905 9.792 ( -1.033 -6.802 -0.521) 6.900 10.269 ( 5.225 2.414 -0.479) 5.776 11.085 ( 1.177 -2.283 0.841) 2.703 18.069 ( 4.049 25.564 1.577) 25.930 22.820 ( 0.405 -26.284 -1.144) 26.312 26.305 ( 8.979 25.642 -0.412) 27.171 108.000 ( 1.039 1.832 0.047) 2.107 108.399 ( -2.278 -3.762 -0.095) 4.398 ======================= Grid point 55 (25/285) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 3.369 -7.215 0.045) 7.963 3.283 ( -2.194 23.879 0.204) 23.980 4.630 ( 9.817 -0.894 -0.206) 9.860 6.217 ( -13.188 2.026 1.720) 13.453 7.034 ( -1.064 -4.384 0.182) 4.515 7.475 ( 8.807 -14.397 -1.542) 16.948 9.651 ( -3.731 9.144 -1.383) 9.972 9.720 ( -4.089 3.336 0.453) 5.297 10.392 ( 6.267 -1.112 -0.922) 6.431 11.093 ( 3.126 -3.996 1.129) 5.197 18.368 ( -5.531 34.096 2.239) 34.615 22.587 ( 10.552 -37.327 -1.670) 38.825 26.654 ( 1.701 23.308 -0.464) 23.374 108.037 ( 0.754 1.959 0.079) 2.100 108.328 ( -1.532 -3.324 -0.136) 3.663 ======================= Grid point 56 (26/285) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 5.476 -11.923 0.045) 13.121 3.419 ( -9.015 22.130 0.085) 23.896 4.739 ( 6.681 -6.408 -0.103) 9.258 6.074 ( -7.981 6.848 0.509) 10.529 6.976 ( 0.317 -4.136 0.335) 4.161 7.484 ( 9.469 -15.812 -0.748) 18.445 9.663 ( -3.167 5.602 -1.376) 6.581 9.713 ( -6.464 12.095 1.051) 13.754 10.456 ( 4.638 -5.108 -0.473) 6.916 11.106 ( 3.738 -5.602 0.508) 6.754 18.547 ( -16.527 37.881 1.074) 41.343 22.448 ( 20.585 -42.887 -0.817) 47.578 26.836 ( -6.151 19.669 -0.196) 20.609 108.063 ( -0.183 1.855 0.047) 1.865 108.283 ( 0.099 -2.661 -0.072) 2.664 ======================= Grid point 70 (27/285) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -2.845 -4.928 0.000) 5.690 3.445 ( 10.548 18.270 0.000) 21.097 4.521 ( 2.015 3.490 0.000) 4.030 6.368 ( -4.236 -7.337 0.000) 8.472 7.035 ( 0.138 0.239 0.000) 0.276 7.283 ( -5.183 -8.977 0.000) 10.366 9.720 ( 0.343 0.593 0.000) 0.685 9.805 ( 3.793 6.569 0.000) 7.585 10.316 ( 0.912 1.579 0.000) 1.823 11.039 ( -1.223 -2.119 0.000) 2.446 18.620 ( 15.674 27.148 0.000) 31.348 22.275 ( -15.120 -26.188 0.000) 30.239 26.759 ( 10.569 18.305 0.000) 21.137 108.040 ( 1.158 2.006 0.000) 2.316 108.324 ( -2.009 -3.480 0.000) 4.018 ======================= Grid point 71 (28/285) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -0.867 -11.383 0.058) 11.416 3.738 ( -0.083 19.985 0.053) 19.986 4.562 ( 4.190 -5.667 -0.066) 7.048 6.248 ( -5.264 1.498 0.229) 5.478 6.984 ( -4.854 -1.008 1.158) 5.091 7.181 ( 6.388 -13.267 -1.376) 14.789 9.772 ( -0.184 7.269 -0.767) 7.312 9.907 ( -1.547 9.347 0.828) 9.511 10.326 ( 2.466 -5.286 -0.565) 5.861 11.003 ( 1.097 -4.430 0.380) 4.580 19.129 ( 1.098 39.303 0.785) 39.326 21.787 ( 0.474 -40.167 -0.656) 40.175 27.047 ( 2.492 14.723 -0.106) 14.933 108.080 ( 0.743 2.312 0.032) 2.429 108.260 ( -1.136 -3.225 -0.046) 3.419 ======================= Grid point 72 (29/285) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 6.247 -10.820 -0.000) 12.494 3.841 ( -10.583 18.330 -0.000) 21.166 4.567 ( 5.735 -9.933 0.000) 11.470 6.211 ( -3.488 6.041 -0.000) 6.976 6.925 ( 0.345 -0.597 -0.000) 0.689 7.177 ( 7.647 -13.245 0.000) 15.294 9.816 ( -5.098 8.830 0.000) 10.196 9.942 ( -5.242 9.080 -0.000) 10.485 10.315 ( 4.700 -8.140 0.000) 9.399 10.990 ( 2.964 -5.134 -0.000) 5.928 19.364 ( -23.036 39.900 -0.000) 46.073 21.563 ( 24.127 -41.788 0.000) 48.253 27.145 ( -5.905 10.228 0.000) 11.810 108.103 ( -1.124 1.947 -0.000) 2.249 108.230 ( 1.377 -2.385 0.000) 2.754 ======================= Grid point 88 (30/285) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -3.604 -6.242 0.000) 7.207 4.089 ( 7.735 13.397 0.000) 15.470 4.407 ( -4.990 -8.642 0.000) 9.979 6.284 ( 0.858 1.486 0.000) 1.716 6.965 ( -2.184 -3.783 0.000) 4.368 6.982 ( -1.346 -2.331 0.000) 2.692 9.949 ( 5.029 8.710 0.000) 10.057 10.048 ( 2.136 3.699 0.000) 4.271 10.186 ( -4.272 -7.400 0.000) 8.545 10.929 ( -1.263 -2.187 0.000) 2.526 19.937 ( 21.080 36.512 0.000) 42.160 20.971 ( -21.138 -36.612 0.000) 42.275 27.251 ( 2.903 5.028 0.000) 5.806 108.130 ( 1.365 2.364 0.000) 2.729 108.198 ( -1.550 -2.685 0.000) 3.100 ======================= Grid point 271 (31/285) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 285 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.000 0.000 18.020) 18.020 0.369 ( 0.000 0.000 18.020) 18.020 0.671 ( 0.000 -0.000 32.741) 32.741 7.014 ( -0.000 -0.000 -4.464) 4.464 7.014 ( 0.000 0.000 -4.464) 4.464 7.710 ( -0.000 -0.000 3.518) 3.518 7.710 ( -0.000 -0.000 3.518) 3.518 10.692 ( 0.000 0.000 0.601) 0.601 11.422 ( 0.000 0.000 -1.164) 1.164 12.345 ( -0.000 0.000 6.983) 6.983 12.345 ( 0.000 -0.000 6.983) 6.983 23.488 ( 0.000 -0.000 -0.999) 0.999 23.488 ( 0.000 -0.000 -0.999) 0.999 107.833 ( 0.000 0.000 0.776) 0.776 109.460 ( -0.000 0.000 -0.276) 0.276 ======================= Grid point 272 (32/285) ======================= q-point: ( 0.06 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 13.724 7.924 10.555) 19.041 0.654 ( 7.246 4.184 22.681) 24.175 1.089 ( 35.085 20.256 11.405) 42.087 7.026 ( 5.608 3.238 -7.242) 9.715 7.030 ( -4.019 -2.321 1.931) 5.027 7.732 ( 6.373 3.680 -1.733) 7.560 8.295 ( 22.808 13.168 -5.141) 26.833 9.303 ( -32.773 -18.921 28.330) 47.272 11.332 ( -2.428 -1.402 -6.755) 7.314 12.290 ( -7.122 -4.112 9.132) 12.289 15.367 ( 84.452 48.759 -90.241) 132.865 23.540 ( 5.859 3.383 -2.545) 7.228 23.558 ( 4.688 2.707 0.040) 5.413 107.839 ( 0.532 0.307 0.730) 0.954 109.094 ( -14.242 -8.223 14.705) 22.061 ======================= Grid point 273 (33/285) ======================= q-point: ( 0.12 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 10.540 6.085 16.181) 20.246 0.929 ( 16.806 9.703 4.880) 20.010 1.971 ( 37.399 21.592 4.526) 43.421 6.879 ( -7.670 -4.429 6.329) 10.886 7.232 ( 11.047 6.378 -5.617) 13.937 7.955 ( 11.287 6.517 -4.387) 13.752 8.453 ( -10.033 -5.793 13.273) 17.618 9.078 ( 10.645 6.146 -0.274) 12.295 11.261 ( -3.343 -1.930 -6.502) 7.562 12.012 ( -16.070 -9.278 9.999) 21.078 16.463 ( 24.562 14.181 -40.047) 49.073 23.691 ( 6.139 3.544 1.188) 7.188 23.757 ( 12.156 7.018 -3.794) 14.540 107.858 ( 1.029 0.594 0.642) 1.351 108.872 ( -6.518 -3.763 7.713) 10.777 ======================= Grid point 274 (34/285) ======================= q-point: ( 0.19 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 13.529 7.811 8.335) 17.707 1.332 ( 16.914 9.765 2.307) 19.666 2.827 ( 34.377 19.848 1.953) 39.743 6.691 ( -7.966 -4.599 8.762) 12.703 7.519 ( 12.464 7.196 -2.346) 14.582 8.138 ( -13.795 -7.965 7.340) 17.539 8.236 ( 12.058 6.962 -4.603) 14.665 9.428 ( 15.811 9.129 1.223) 18.298 11.188 ( -2.505 -1.446 -5.263) 6.006 11.547 ( -22.530 -13.008 9.197) 27.593 16.882 ( 13.351 7.708 -15.506) 21.866 23.841 ( 6.420 3.707 1.448) 7.554 24.098 ( 16.117 9.305 -4.608) 19.173 107.887 ( 1.363 0.787 0.579) 1.677 108.737 ( -5.221 -3.015 3.552) 6.997 ======================= Grid point 275 (35/285) ======================= q-point: ( 0.25 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 13.848 7.995 2.906) 16.252 1.720 ( 15.544 8.974 0.983) 17.975 3.583 ( 29.081 16.790 -0.061) 33.579 6.501 ( -8.138 -4.698 10.795) 14.312 7.763 ( 1.351 0.780 4.324) 4.597 7.864 ( -2.813 -1.624 0.915) 3.374 8.516 ( 11.288 6.517 -4.120) 13.670 9.788 ( 14.301 8.256 1.291) 16.563 10.976 ( -24.849 -14.346 7.107) 29.560 11.154 ( -0.138 -0.080 -3.189) 3.193 17.146 ( 9.251 5.341 -2.497) 10.970 23.994 ( 6.511 3.759 0.531) 7.537 24.499 ( 17.194 9.927 -5.142) 20.509 107.921 ( 1.509 0.871 0.531) 1.822 108.618 ( -4.837 -2.793 1.443) 5.769 ======================= Grid point 276 (36/285) ======================= q-point: ( 0.31 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 12.028 6.944 -0.358) 13.893 2.060 ( 12.943 7.473 0.160) 14.946 4.193 ( 22.170 12.800 -1.996) 25.677 6.300 ( -8.952 -5.168 12.726) 16.395 7.564 ( -8.976 -5.182 4.127) 11.156 8.016 ( 6.480 3.741 3.618) 8.311 8.764 ( 9.544 5.510 -3.508) 11.565 10.103 ( 12.230 7.061 -0.344) 14.126 10.408 ( -22.197 -12.816 4.617) 26.044 11.182 ( 2.274 1.313 -1.021) 2.817 17.321 ( 5.429 3.134 5.576) 8.390 24.149 ( 6.572 3.794 -0.617) 7.614 24.892 ( 15.543 8.974 -5.557) 18.788 107.957 ( 1.465 0.846 0.482) 1.759 108.509 ( -4.229 -2.441 0.295) 4.892 ======================= Grid point 277 (37/285) ======================= q-point: ( 0.38 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 8.892 5.134 -1.892) 10.441 2.325 ( 9.257 5.345 -0.515) 10.702 4.630 ( 14.624 8.443 -3.588) 17.264 6.080 ( -9.362 -5.405 14.232) 17.872 7.388 ( -5.783 -3.339 4.482) 8.042 8.127 ( 2.964 1.712 5.671) 6.624 8.962 ( 6.995 4.039 -2.983) 8.611 9.957 ( -15.343 -8.858 2.840) 17.942 10.364 ( 9.660 5.577 -1.196) 11.218 11.250 ( 3.114 1.798 0.216) 3.603 17.402 ( 1.398 0.807 9.850) 9.981 24.303 ( 6.242 3.604 -0.874) 7.261 25.219 ( 11.721 6.767 -5.869) 14.751 107.989 ( 1.211 0.699 0.409) 1.456 108.421 ( -3.177 -1.834 -0.269) 3.679 ======================= Grid point 278 (38/285) ======================= q-point: ( 0.44 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 5.078 2.932 -2.009) 6.199 2.491 ( 4.616 2.665 -1.180) 5.459 4.889 ( 7.379 4.260 -4.380) 9.580 5.877 ( -7.186 -4.149 14.633) 16.821 7.288 ( -2.734 -1.578 4.993) 5.907 8.169 ( 0.948 0.547 6.529) 6.620 9.091 ( 3.796 2.192 -2.624) 5.108 9.695 ( -6.663 -3.847 2.638) 8.133 10.552 ( 5.934 3.426 -0.735) 6.892 11.313 ( 1.907 1.101 0.383) 2.236 17.394 ( -1.804 -1.041 10.419) 10.625 24.438 ( 4.930 2.846 0.303) 5.700 25.436 ( 6.438 3.717 -5.964) 9.530 108.012 ( 0.672 0.388 0.286) 0.827 108.362 ( -1.647 -0.951 -0.409) 1.946 ======================= Grid point 279 (39/285) ======================= q-point: (-0.50 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 0.820 0.474 -1.189) 1.520 2.539 ( -0.639 -0.369 -1.750) 1.899 4.982 ( 0.442 0.255 -4.265) 4.295 5.763 ( -2.059 -1.189 13.268) 13.479 7.256 ( 0.027 0.016 5.138) 5.138 8.183 ( 0.385 0.222 6.976) 6.990 9.140 ( 0.338 0.195 -2.304) 2.337 9.637 ( 1.634 0.943 3.949) 4.376 10.635 ( 0.935 0.540 0.237) 1.105 11.329 ( -0.648 -0.374 -0.078) 0.753 17.331 ( -3.224 -1.861 8.036) 8.856 24.525 ( 2.244 1.296 2.494) 3.597 25.518 ( 0.451 0.260 -5.698) 5.722 108.019 ( -0.118 -0.068 0.138) 0.194 108.345 ( 0.218 0.126 -0.260) 0.362 ======================= Grid point 281 (40/285) ======================= q-point: (-0.44 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( -3.839 -2.216 0.004) 4.433 2.462 ( -5.697 -3.289 -2.077) 6.898 4.907 ( -6.916 -3.993 -3.591) 8.757 5.781 ( 3.307 1.909 10.052) 10.753 7.291 ( 2.967 1.713 5.005) 6.065 8.192 ( 0.295 0.171 7.674) 7.681 9.109 ( -2.859 -1.651 -1.704) 3.715 9.763 ( 8.780 5.069 5.727) 11.644 10.591 ( -4.753 -2.744 0.876) 5.558 11.283 ( -3.072 -1.774 -0.929) 3.667 17.256 ( -2.885 -1.665 4.332) 5.465 24.534 ( -1.668 -0.963 4.552) 4.943 25.458 ( -5.480 -3.164 -4.975) 8.049 108.007 ( -0.810 -0.467 0.072) 0.938 108.372 ( 1.949 1.125 0.005) 2.251 ======================= Grid point 282 (41/285) ======================= q-point: (-0.38 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -8.493 -4.904 1.326) 9.896 2.276 ( -9.843 -5.683 -2.117) 11.561 4.649 ( -14.936 -8.623 -2.722) 17.460 5.901 ( 6.372 3.679 5.874) 9.415 7.397 ( 5.949 3.435 4.672) 8.308 8.192 ( -0.397 -0.229 8.958) 8.970 9.007 ( -5.676 -3.277 -0.815) 6.605 10.045 ( 14.802 8.546 6.835) 18.408 10.409 ( -10.505 -6.065 0.518) 12.141 11.200 ( -3.498 -2.019 -1.980) 4.498 17.200 ( -1.825 -1.054 1.034) 2.348 24.442 ( -6.054 -3.495 5.223) 8.726 25.265 ( -10.633 -6.139 -3.788) 12.849 107.983 ( -1.205 -0.695 0.130) 1.397 108.434 ( 3.243 1.873 0.337) 3.760 ======================= Grid point 283 (42/285) ======================= q-point: (-0.31 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( -12.341 -7.125 3.003) 14.563 2.004 ( -12.893 -7.444 -1.733) 14.988 4.200 ( -22.806 -13.167 -1.677) 26.388 6.065 ( 7.244 4.182 1.941) 8.587 7.564 ( 7.746 4.472 4.013) 9.803 8.164 ( -2.175 -1.256 10.552) 10.846 8.844 ( -7.935 -4.581 0.290) 9.167 10.102 ( -14.966 -8.640 -0.791) 17.299 10.451 ( 19.081 11.016 6.524) 22.978 11.136 ( -1.554 -0.897 -3.084) 3.568 17.163 ( -1.478 -0.853 -1.193) 2.082 24.253 ( -9.709 -5.605 3.792) 11.835 24.965 ( -14.380 -8.302 -2.267) 16.759 107.952 ( -1.391 -0.803 0.257) 1.626 108.522 ( 4.123 2.381 0.870) 4.840 ======================= Grid point 284 (43/285) ======================= q-point: (-0.25 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -14.591 -8.424 5.574) 17.746 1.673 ( -14.881 -8.592 -0.628) 17.195 3.577 ( -29.473 -17.016 -0.310) 34.034 6.239 ( 7.423 4.286 -1.181) 8.653 7.735 ( 5.374 3.102 3.835) 7.294 8.093 ( -3.068 -1.771 10.524) 11.105 8.636 ( -9.556 -5.517 1.542) 11.141 9.728 ( -15.877 -9.166 -1.717) 18.413 10.931 ( 20.910 12.072 5.057) 24.669 11.132 ( 1.122 0.648 -4.334) 4.523 17.113 ( -3.217 -1.857 -3.744) 5.273 23.998 ( -11.298 -6.523 0.581) 13.058 24.598 ( -16.240 -9.376 -0.697) 18.766 107.918 ( -1.428 -0.824 0.396) 1.696 108.627 ( 4.657 2.689 1.854) 5.688 ======================= Grid point 285 (44/285) ======================= q-point: (-0.19 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -14.544 -8.397 9.796) 19.443 1.306 ( -15.869 -9.162 1.510) 18.387 2.816 ( -34.352 -19.833 1.525) 39.696 6.420 ( 7.928 4.577 -3.563) 9.824 7.712 ( -7.950 -4.590 6.494) 11.245 8.106 ( 4.617 2.666 5.288) 7.509 8.396 ( -10.547 -6.089 2.824) 12.501 9.386 ( -12.252 -7.074 -0.418) 14.154 11.183 ( 2.990 1.726 -5.610) 6.587 11.422 ( 20.062 11.583 3.600) 23.444 16.981 ( -8.836 -5.102 -11.182) 15.137 23.741 ( -9.922 -5.729 -2.840) 11.804 24.212 ( -15.895 -9.177 0.502) 18.361 107.885 ( -1.305 -0.753 0.522) 1.594 108.742 ( 5.054 2.918 3.769) 6.947 ======================= Grid point 286 (45/285) ======================= q-point: (-0.12 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -11.533 -6.659 16.379) 21.110 0.928 ( -15.816 -9.131 5.063) 18.951 1.964 ( -37.107 -21.424 4.317) 43.065 6.618 ( 8.764 5.060 -5.318) 11.432 7.446 ( -12.686 -7.325 3.564) 15.076 8.141 ( -10.809 -6.241 3.988) 13.103 8.220 ( 2.948 1.702 1.889) 3.893 9.185 ( -3.290 -1.899 5.919) 7.033 11.262 ( 3.381 1.952 -6.562) 7.635 11.862 ( 16.590 9.578 3.327) 19.444 16.620 ( -24.544 -14.170 -33.927) 44.207 23.550 ( -5.840 -3.372 -4.231) 7.961 23.862 ( -13.190 -7.615 0.911) 15.258 107.857 ( -1.001 -0.578 0.629) 1.316 108.873 ( 6.417 3.705 7.787) 10.748 ======================= Grid point 287 (46/285) ======================= q-point: (-0.06 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -13.498 -7.793 11.093) 19.131 0.635 ( -7.489 -4.324 22.194) 23.819 1.091 ( -34.692 -20.029 11.677) 41.726 6.831 ( 8.960 5.173 -6.161) 12.041 7.172 ( -9.333 -5.389 -0.207) 10.779 7.894 ( -9.735 -5.620 4.726) 12.193 8.118 ( -14.467 -8.353 -9.943) 19.440 9.386 ( 26.386 15.234 28.597) 41.786 11.332 ( 2.405 1.389 -6.750) 7.299 12.188 ( 10.576 6.106 4.647) 13.066 15.467 ( -88.755 -51.243 -86.966) 134.411 23.472 ( -0.797 -0.460 -2.655) 2.810 23.605 ( -8.201 -4.735 0.338) 9.476 107.839 ( -0.526 -0.304 0.730) 0.950 109.094 ( 14.210 8.204 14.713) 22.039 ======================= Grid point 289 (47/285) ======================= q-point: ( 0.06 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 6.109 10.132 17.882) 21.442 0.861 ( 9.904 17.326 7.123) 21.190 1.715 ( 21.285 36.446 5.296) 42.537 6.885 ( 15.409 -10.723 -6.026) 19.716 7.133 ( -13.759 9.731 4.585) 17.465 7.961 ( -0.252 10.368 -0.523) 10.384 8.458 ( 13.530 4.348 4.198) 14.819 9.082 ( -7.880 -0.265 7.958) 11.203 11.282 ( -1.927 -3.266 -6.702) 7.701 12.032 ( -3.250 -17.757 6.703) 19.257 16.367 ( 13.636 36.466 -47.896) 61.723 23.502 ( 3.265 -0.731 -0.978) 3.486 23.813 ( 7.484 16.127 -1.826) 17.872 107.852 ( 0.530 0.896 0.660) 1.232 108.916 ( -4.360 -7.449 9.466) 12.810 ======================= Grid point 290 (48/285) ======================= q-point: ( 0.12 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 9.797 10.866 11.206) 18.429 1.250 ( 11.479 19.746 3.375) 23.088 2.499 ( 27.963 28.392 2.359) 39.920 6.907 ( -13.303 5.328 6.223) 15.624 7.163 ( 19.794 -8.143 -2.547) 21.555 8.001 ( -0.335 -5.993 3.415) 6.906 8.588 ( -7.730 20.314 1.898) 21.818 9.214 ( 15.011 5.773 0.678) 16.098 11.207 ( -2.409 -3.183 -5.943) 7.160 11.690 ( -12.660 -20.396 8.308) 25.402 16.812 ( 8.948 17.332 -21.093) 28.729 23.573 ( 8.559 -6.368 0.698) 10.691 24.163 ( 8.269 23.759 -3.353) 25.379 107.875 ( 0.968 1.092 0.591) 1.574 108.782 ( -4.162 -4.687 4.733) 7.855 ======================= Grid point 291 (49/285) ======================= q-point: ( 0.19 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 11.868 10.300 5.112) 16.525 1.655 ( 10.324 20.539 1.638) 23.046 3.258 ( 28.005 21.357 0.481) 35.222 6.709 ( -14.601 5.554 9.540) 18.304 7.459 ( 22.717 -10.911 -1.264) 25.233 7.842 ( -5.658 -10.393 4.977) 12.837 8.711 ( -6.258 26.449 -3.184) 27.365 9.576 ( 17.513 5.406 1.895) 18.426 11.112 ( -7.405 -11.606 -1.928) 13.901 11.225 ( -12.196 -11.473 5.319) 17.569 17.105 ( 6.926 13.325 -6.972) 16.557 23.667 ( 12.797 -12.654 0.979) 18.024 24.578 ( 7.463 28.940 -4.343) 30.200 107.907 ( 1.239 1.193 0.537) 1.802 108.664 ( -4.199 -3.960 2.169) 6.166 ======================= Grid point 292 (50/285) ======================= q-point: ( 0.25 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 11.854 8.112 1.152) 14.410 2.027 ( 7.768 20.128 0.569) 21.582 3.914 ( 24.364 14.947 -1.257) 28.611 6.501 ( -14.465 3.880 11.682) 18.994 7.576 ( 0.133 -15.863 2.276) 16.026 7.780 ( 12.547 -3.157 3.640) 13.441 8.876 ( -3.492 21.763 -2.997) 22.244 9.920 ( 14.876 4.526 0.597) 15.561 10.615 ( -18.834 -19.010 4.475) 27.131 11.161 ( 0.962 0.128 -0.948) 1.356 17.335 ( 3.535 13.002 2.029) 13.626 23.766 ( 16.454 -18.670 0.238) 24.887 25.004 ( 5.174 31.315 -5.121) 32.150 107.943 ( 1.316 1.216 0.492) 1.858 108.552 ( -3.986 -3.492 0.736) 5.350 ======================= Grid point 293 (51/285) ======================= q-point: ( 0.31 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 10.262 4.796 -0.959) 11.368 2.335 ( 4.249 18.591 -0.197) 19.071 4.420 ( 18.535 9.027 -2.886) 20.818 6.272 ( -14.368 1.773 13.492) 19.789 7.403 ( -3.081 -9.795 3.724) 10.922 7.962 ( 11.624 -6.312 4.959) 14.126 9.026 ( -1.732 16.306 -2.551) 16.595 10.059 ( -7.317 -13.932 1.895) 15.851 10.275 ( 3.969 3.781 0.014) 5.481 11.205 ( 3.158 0.539 0.383) 3.226 17.489 ( -1.668 13.515 7.761) 15.674 23.869 ( 19.733 -24.049 -0.530) 31.113 25.387 ( 1.172 31.448 -5.635) 31.971 107.977 ( 1.178 1.176 0.437) 1.721 108.454 ( -3.289 -2.926 -0.045) 4.402 ======================= Grid point 294 (52/285) ======================= q-point: ( 0.38 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 7.842 0.906 -1.562) 8.047 2.553 ( -0.023 16.176 -0.818) 16.197 4.756 ( 11.932 3.722 -4.012) 13.127 6.041 ( -12.691 1.220 14.525) 19.327 7.278 ( -1.297 -6.830 4.529) 8.297 8.060 ( 7.518 -7.104 6.313) 12.118 9.144 ( -1.475 11.995 -2.410) 12.323 9.761 ( -7.907 -8.852 1.850) 12.012 10.464 ( 7.847 3.644 -0.957) 8.704 11.268 ( 3.394 -0.315 0.853) 3.514 17.551 ( -7.202 14.008 10.100) 18.711 23.971 ( 21.965 -28.466 -0.341) 35.957 25.678 ( -4.279 29.939 -5.784) 30.791 108.007 ( 0.762 1.043 0.347) 1.338 108.379 ( -2.047 -2.191 -0.366) 3.021 ======================= Grid point 295 (53/285) ======================= q-point: ( 0.44 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 4.946 -2.769 -1.120) 5.778 2.661 ( -4.920 13.359 -1.322) 14.298 4.924 ( 5.469 -0.896 -4.286) 7.006 5.872 ( -8.388 3.464 14.101) 16.769 7.216 ( 1.137 -5.039 4.879) 7.105 8.098 ( 5.365 -7.165 7.097) 11.424 9.213 ( -3.009 9.037 -2.285) 9.796 9.622 ( -1.229 -2.607 2.516) 3.826 10.595 ( 4.165 0.534 -0.228) 4.205 11.305 ( 1.840 -2.013 0.518) 2.776 17.529 ( -11.190 14.250 9.165) 20.305 24.058 ( 22.223 -31.651 1.046) 38.688 25.840 ( -10.594 27.216 -5.483) 29.716 108.023 ( 0.006 0.725 0.209) 0.754 108.340 ( -0.288 -1.244 -0.342) 1.322 ======================= Grid point 296 (54/285) ======================= q-point: (-0.50 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 1.216 -5.461 -0.280) 5.602 2.651 ( -10.125 10.731 -1.627) 14.843 4.933 ( -1.211 -4.875 -3.877) 6.345 5.826 ( -2.811 7.047 11.856) 14.075 7.217 ( 3.943 -3.451 4.873) 7.155 8.111 ( 4.471 -7.215 7.756) 11.498 9.222 ( -5.585 7.566 -1.832) 9.581 9.655 ( 5.799 0.939 4.081) 7.153 10.615 ( -0.890 -2.530 0.595) 2.748 11.287 ( -0.541 -3.678 -0.276) 3.728 17.460 ( -12.594 14.064 6.102) 19.840 24.102 ( 20.063 -33.352 2.971) 39.034 25.856 ( -17.036 23.572 -4.760) 29.471 108.021 ( -0.834 0.252 0.092) 0.876 108.345 ( 1.611 -0.185 -0.130) 1.627 ======================= Grid point 297 (55/285) ======================= q-point: (-0.44 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -3.561 -6.984 0.569) 7.860 2.525 ( -15.032 8.506 -1.662) 17.352 4.775 ( -9.029 -8.623 -3.171) 12.882 5.907 ( 1.489 10.222 8.136) 13.149 7.288 ( 7.037 -1.668 4.807) 8.683 8.104 ( 3.635 -8.816 8.485) 12.764 9.174 ( -8.485 7.772 -0.936) 11.544 9.842 ( 12.997 2.431 5.641) 14.376 10.509 ( -6.671 -5.104 0.777) 8.435 11.219 ( -2.109 -4.160 -1.293) 4.840 17.381 ( -11.735 13.055 2.652) 17.753 24.080 ( 15.815 -33.194 4.371) 37.028 25.720 ( -22.795 19.240 -3.798) 30.070 108.001 ( -1.352 -0.137 0.095) 1.363 108.390 ( 3.129 0.684 0.137) 3.206 ======================= Grid point 298 (56/285) ======================= q-point: (-0.38 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -8.596 -7.589 1.634) 11.583 2.297 ( -19.024 6.478 -1.376) 20.143 4.432 ( -17.519 -11.959 -2.320) 21.338 6.069 ( 2.926 12.644 4.024) 13.587 7.430 ( 9.767 -0.162 4.655) 10.821 8.047 ( 2.377 -13.322 9.162) 16.342 9.088 ( -11.431 10.363 0.442) 15.436 10.126 ( 11.504 -3.182 4.604) 12.793 10.309 ( -4.338 -1.276 1.515) 4.769 11.146 ( -1.555 -2.870 -2.239) 3.959 17.312 ( -9.925 10.750 0.059) 14.632 23.984 ( 10.428 -30.679 4.437) 32.705 25.447 ( -27.053 14.486 -2.888) 30.823 107.972 ( -1.580 -0.355 0.197) 1.631 108.466 ( 4.207 1.233 0.510) 4.413 ======================= Grid point 299 (57/285) ======================= q-point: (-0.31 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -12.739 -7.398 3.457) 15.132 1.989 ( -21.656 4.514 -0.621) 22.130 3.913 ( -25.627 -13.876 -1.254) 29.169 6.257 ( 2.397 14.556 0.537) 14.762 7.621 ( 10.863 0.931 4.208) 11.687 7.907 ( 1.258 -20.235 9.471) 22.377 8.983 ( -14.964 14.816 2.142) 21.167 9.884 ( -14.222 -12.496 -1.370) 18.981 10.632 ( 22.501 6.234 5.336) 23.951 11.117 ( 0.506 -0.760 -3.109) 3.241 17.240 ( -8.763 6.876 -1.981) 11.313 23.832 ( 5.148 -25.383 3.031) 26.076 25.069 ( -29.050 9.668 -2.277) 30.701 107.939 ( -1.656 -0.437 0.332) 1.745 108.562 ( 4.943 1.471 1.172) 5.288 ======================= Grid point 300 (58/285) ======================= q-point: (-0.25 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -15.084 -6.242 6.631) 17.620 1.628 ( -22.766 2.608 0.835) 22.930 3.250 ( -32.725 -13.421 0.164) 35.370 6.452 ( 1.725 16.388 -2.122) 16.615 7.668 ( -2.424 -20.582 7.960) 22.201 7.834 ( 12.718 -3.934 4.870) 14.175 8.846 ( -19.874 17.623 2.899) 26.720 9.499 ( -12.738 -13.243 -1.628) 18.447 11.102 ( 17.675 3.135 -0.586) 17.961 11.163 ( 9.164 4.093 0.671) 10.059 17.122 ( -9.944 1.485 -6.094) 11.757 23.664 ( 1.183 -17.286 0.853) 17.348 24.631 ( -28.218 5.205 -2.012) 28.765 107.905 ( -1.608 -0.397 0.461) 1.720 108.670 ( 5.433 1.415 2.417) 6.112 ======================= Grid point 301 (59/285) ======================= q-point: (-0.19 0.06 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -14.791 -3.766 11.752) 19.263 1.242 ( -22.415 0.807 3.160) 22.651 2.493 ( -38.550 -9.535 2.126) 39.769 6.660 ( 1.661 18.415 -4.228) 18.967 7.388 ( -2.613 -23.367 6.752) 24.463 7.998 ( 7.566 -2.314 4.212) 8.963 8.629 ( -21.132 13.046 2.371) 24.948 9.204 ( -6.891 -9.176 0.797) 11.503 11.207 ( 4.053 0.578 -6.055) 7.310 11.612 ( 21.894 7.094 4.903) 23.531 16.883 ( -16.402 -4.720 -18.102) 24.879 23.538 ( -0.748 -7.127 -0.743) 7.205 24.192 ( -24.360 1.433 -1.953) 24.480 107.875 ( -1.409 -0.241 0.570) 1.539 108.784 ( 6.083 1.073 4.819) 7.834 ======================= Grid point 306 (60/285) ======================= q-point: ( 0.12 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 7.131 13.555 6.643) 16.695 1.683 ( 13.144 21.513 1.978) 25.288 3.099 ( 17.272 29.400 0.272) 34.099 6.876 ( 18.868 -9.901 -1.932) 21.395 7.169 ( -17.706 9.963 8.637) 22.076 7.835 ( -4.318 -8.643 4.632) 10.714 9.075 ( 2.758 24.038 -1.697) 24.255 9.308 ( 11.545 4.045 1.910) 12.381 11.116 ( -5.345 -9.029 -4.523) 11.426 11.248 ( -7.774 -18.120 6.072) 20.631 17.132 ( 6.850 13.664 -8.172) 17.332 23.470 ( -1.935 -3.547 1.668) 4.371 24.681 ( 13.638 26.081 -3.719) 29.666 107.902 ( 0.885 1.442 0.512) 1.768 108.683 ( -3.020 -4.935 2.568) 6.330 ======================= Grid point 307 (61/285) ======================= q-point: ( 0.19 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 8.641 10.511 2.683) 13.869 2.123 ( 9.542 23.908 0.981) 25.761 3.685 ( 19.549 19.967 -1.124) 27.966 6.879 ( -18.741 9.882 10.040) 23.445 7.165 ( 18.994 -16.004 0.550) 24.844 7.696 ( -1.989 -5.191 4.779) 7.331 9.224 ( -8.175 22.289 -2.412) 23.863 9.664 ( 18.667 3.684 1.525) 19.088 10.701 ( -14.903 -21.617 3.116) 26.441 11.140 ( 0.256 -2.190 -0.280) 2.223 17.407 ( 6.701 15.680 -1.105) 17.087 23.399 ( 3.572 -13.068 2.110) 13.711 25.188 ( 10.716 29.651 -4.761) 31.886 107.935 ( 1.114 1.485 0.464) 1.914 108.578 ( -3.366 -4.368 1.120) 5.627 ======================= Grid point 308 (62/285) ======================= q-point: ( 0.25 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 8.467 5.940 0.380) 10.350 2.500 ( 4.436 24.757 0.130) 25.152 4.186 ( 18.241 11.399 -2.363) 21.639 6.614 ( -19.098 5.546 12.480) 23.479 7.255 ( 7.703 -13.893 1.886) 15.997 7.697 ( 7.679 -5.440 5.511) 10.905 9.295 ( -6.854 18.196 -1.699) 19.519 9.943 ( 7.975 -4.007 0.524) 8.941 10.293 ( -7.307 -9.004 1.333) 11.673 11.149 ( 2.489 -1.328 0.830) 2.940 17.674 ( 2.337 19.801 4.493) 20.439 23.333 ( 9.936 -22.845 1.460) 24.955 25.654 ( 6.305 30.812 -5.580) 31.941 107.971 ( 1.148 1.510 0.421) 1.943 108.477 ( -3.165 -3.805 0.241) 4.955 ======================= Grid point 309 (63/285) ======================= q-point: ( 0.31 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 7.298 0.335 -0.302) 7.312 2.781 ( -0.959 23.846 -0.527) 23.872 4.557 ( 14.307 4.245 -3.410) 15.308 6.334 ( -16.817 3.212 13.879) 22.040 7.203 ( 0.821 -8.538 3.682) 9.334 7.791 ( 10.794 -10.489 6.306) 16.319 9.357 ( -5.495 15.270 -1.719) 16.320 9.797 ( -6.771 -9.357 0.929) 11.587 10.352 ( 8.126 2.690 -0.899) 8.606 11.191 ( 3.742 -2.070 1.551) 4.548 17.878 ( -5.232 24.101 8.102) 25.959 23.290 ( 16.680 -31.414 0.841) 35.577 26.031 ( 0.675 29.888 -6.076) 30.507 108.005 ( 0.924 1.524 0.364) 1.819 108.391 ( -2.374 -3.185 -0.214) 3.979 ======================= Grid point 310 (64/285) ======================= q-point: ( 0.38 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 6.155 -5.012 0.215) 7.940 2.952 ( -6.242 21.716 -0.974) 22.617 4.780 ( 9.113 -1.399 -3.945) 10.028 6.108 ( -12.541 4.783 14.301) 19.613 7.135 ( 0.616 -6.506 4.446) 7.904 7.853 ( 9.848 -12.822 7.176) 17.689 9.409 ( -5.205 13.034 -2.066) 14.186 9.644 ( -4.025 -1.547 1.174) 4.470 10.500 ( 6.497 -0.359 -0.638) 6.538 11.227 ( 3.416 -3.697 1.348) 5.211 17.975 ( -13.298 26.916 8.933) 31.323 23.284 ( 22.266 -37.221 1.219) 43.390 26.281 ( -5.864 27.313 -6.111) 28.596 108.032 ( 0.295 1.429 0.267) 1.484 108.331 ( -0.923 -2.445 -0.332) 2.635 ======================= Grid point 311 (65/285) ======================= q-point: ( 0.44 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 4.963 -8.059 0.965) 9.514 3.005 ( -11.358 19.121 -1.226) 22.274 4.856 ( 3.596 -5.558 -3.850) 7.658 6.001 ( -7.037 8.583 13.203) 17.249 7.103 ( 2.963 -5.381 4.452) 7.587 7.885 ( 8.870 -13.159 8.202) 17.864 9.436 ( -6.307 12.055 -1.907) 13.738 9.612 ( -0.064 1.981 2.064) 2.861 10.566 ( 2.987 -3.363 0.114) 4.500 11.229 ( 1.823 -5.294 0.543) 5.626 17.963 ( -18.959 27.140 7.213) 33.883 23.313 ( 24.865 -39.221 2.662) 46.515 26.376 ( -12.821 23.486 -5.688) 27.356 108.041 ( -0.724 1.018 0.141) 1.257 108.312 ( 1.064 -1.446 -0.213) 1.808 ======================= Grid point 313 (66/285) ======================= q-point: (-0.50 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 1.998 -8.199 1.177) 8.521 2.941 ( -16.299 16.395 -1.276) 23.153 4.791 ( -2.897 -8.647 -3.423) 9.740 6.033 ( -1.728 12.455 10.497) 16.380 7.136 ( 6.091 -3.903 4.447) 8.492 7.894 ( 7.194 -13.433 9.176) 17.787 9.428 ( -8.294 11.690 -1.071) 14.374 9.684 ( 6.039 1.969 3.136) 7.084 10.532 ( -1.900 -5.445 0.603) 5.798 11.187 ( 0.079 -5.713 -0.466) 5.733 17.871 ( -20.870 24.491 4.339) 32.468 23.354 ( 23.748 -37.236 4.282) 44.371 26.305 ( -19.559 18.787 -4.977) 27.573 108.028 ( -1.507 0.443 0.090) 1.574 108.338 ( 2.844 -0.407 -0.020) 2.873 ======================= Grid point 314 (67/285) ======================= q-point: (-0.44 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( -3.254 -6.915 1.183) 7.733 2.763 ( -20.759 13.294 -1.064) 24.674 4.570 ( -10.896 -10.661 -2.852) 15.509 6.184 ( 1.784 16.122 6.661) 17.535 7.236 ( 9.014 -3.281 4.932) 10.786 7.852 ( 3.898 -14.571 9.428) 17.788 9.392 ( -9.215 12.267 0.022) 15.342 9.863 ( 12.479 -0.401 4.125) 13.149 10.388 ( -6.863 -6.358 0.323) 9.361 11.129 ( -0.456 -4.109 -1.183) 4.300 17.734 ( -19.651 19.313 1.813) 27.613 23.387 ( 19.627 -31.619 5.045) 37.555 26.071 ( -25.341 13.599 -4.268) 29.074 108.001 ( -1.797 0.060 0.159) 1.805 108.400 ( 4.054 0.268 0.200) 4.068 ======================= Grid point 315 (68/285) ======================= q-point: (-0.38 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -8.967 -5.344 1.787) 10.590 2.480 ( -24.055 9.473 -0.472) 25.857 4.190 ( -19.320 -10.402 -2.162) 22.049 6.407 ( 2.059 19.687 2.836) 19.997 7.371 ( 11.314 -7.548 6.371) 15.019 7.735 ( -0.004 -13.455 8.153) 15.732 9.359 ( -9.817 14.318 1.382) 17.416 9.951 ( -4.961 -11.373 0.623) 12.424 10.327 ( 12.312 0.918 2.870) 12.675 11.098 ( 0.364 -1.378 -1.490) 2.062 17.571 ( -17.020 12.386 0.039) 21.050 23.405 ( 13.985 -22.903 4.530) 27.215 25.693 ( -29.377 8.313 -3.825) 30.769 107.967 ( -1.858 -0.102 0.282) 1.882 108.484 ( 4.885 0.520 0.573) 4.946 ======================= Grid point 316 (69/285) ======================= q-point: (-0.31 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -13.309 -3.400 3.507) 14.177 2.110 ( -25.585 4.932 0.592) 26.063 3.683 ( -27.271 -6.821 -1.197) 28.137 6.648 ( 0.314 22.703 -0.184) 22.706 7.379 ( 5.328 -24.140 9.763) 26.579 7.684 ( 4.993 0.003 4.456) 6.692 9.329 ( -12.374 17.038 2.543) 21.210 9.590 ( -15.473 -15.943 -2.088) 22.315 10.709 ( 24.928 1.458 3.597) 25.228 11.115 ( 1.983 0.744 -1.572) 2.637 17.378 ( -14.933 4.964 -2.298) 15.903 23.423 ( 8.391 -11.879 3.118) 14.874 25.212 ( -30.915 3.281 -3.720) 31.310 107.933 ( -1.823 -0.097 0.407) 1.871 108.581 ( 5.439 0.384 1.283) 5.601 ======================= Grid point 324 (70/285) ======================= q-point: ( 0.19 0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 4.261 8.234 1.400) 9.376 2.599 ( 13.147 21.811 0.156) 25.468 4.069 ( 9.835 17.196 -2.215) 19.933 6.833 ( 12.095 -15.794 3.675) 20.229 7.070 ( -15.361 7.305 8.722) 19.115 7.609 ( -1.922 -3.160 5.823) 6.899 9.553 ( 0.353 7.975 0.352) 7.991 9.771 ( 6.306 7.274 -0.129) 9.628 10.325 ( -8.542 -12.771 1.799) 15.469 11.100 ( 0.812 -1.700 0.101) 1.887 17.739 ( 12.629 16.545 1.486) 20.868 23.135 ( -9.495 -12.612 3.633) 16.199 25.770 ( 14.078 26.431 -4.972) 30.356 107.967 ( 1.055 1.666 0.364) 2.005 108.488 ( -2.732 -4.347 0.478) 5.156 ======================= Grid point 325 (71/285) ======================= q-point: ( 0.25 0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 3.729 1.535 0.860) 4.123 3.003 ( 5.708 23.470 -0.409) 24.158 4.379 ( 10.653 7.362 -2.946) 13.280 6.637 ( -13.564 -4.785 11.813) 18.612 7.079 ( 4.595 -2.164 3.616) 6.235 7.550 ( 2.454 -8.636 7.035) 11.405 9.606 ( -5.164 11.761 -0.549) 12.856 9.795 ( -1.516 -6.469 0.748) 6.686 10.256 ( 4.396 2.225 -0.775) 4.987 11.106 ( 2.316 -2.739 1.316) 3.821 18.136 ( 7.133 24.745 5.034) 26.240 22.841 ( -1.417 -24.915 3.101) 25.147 26.240 ( 8.328 25.737 -5.955) 27.699 108.004 ( 1.084 1.757 0.325) 2.090 108.398 ( -2.510 -3.785 -0.013) 4.542 ======================= Grid point 326 (72/285) ======================= q-point: ( 0.31 0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 3.432 -5.534 1.913) 6.787 3.276 ( -2.268 23.556 -0.881) 23.681 4.593 ( 9.533 -0.709 -3.408) 10.148 6.376 ( -12.648 0.958 13.663) 18.643 7.082 ( -0.746 -3.211 4.450) 5.538 7.531 ( 8.694 -14.429 7.081) 18.273 9.617 ( -4.515 7.948 -1.811) 9.319 9.737 ( -3.776 5.473 1.096) 6.739 10.372 ( 6.299 -0.920 -0.982) 6.441 11.120 ( 3.265 -4.629 1.566) 5.877 18.466 ( -4.164 32.747 7.292) 33.806 22.596 ( 9.732 -35.951 2.554) 37.332 26.583 ( 1.578 23.338 -6.515) 24.282 108.040 ( 0.762 1.885 0.270) 2.051 108.324 ( -1.627 -3.251 -0.228) 3.642 ======================= Grid point 327 (73/285) ======================= q-point: ( 0.38 0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 4.908 -9.867 3.464) 11.552 3.408 ( -9.101 21.933 -1.142) 23.774 4.702 ( 6.631 -6.060 -3.505) 9.642 6.225 ( -8.578 6.527 14.053) 17.711 7.025 ( -0.299 -4.150 4.416) 6.067 7.552 ( 10.804 -15.732 7.575) 20.533 9.630 ( -3.096 7.981 -1.797) 8.748 9.737 ( -6.285 10.368 1.159) 12.179 10.447 ( 5.378 -4.777 -0.420) 7.205 11.122 ( 3.118 -6.278 0.995) 7.080 18.633 ( -17.426 36.379 7.316) 40.996 22.470 ( 21.272 -41.523 3.016) 46.752 26.767 ( -5.801 19.598 -6.576) 21.470 108.065 ( -0.248 1.783 0.179) 1.810 108.280 ( 0.160 -2.548 -0.219) 2.562 ======================= Grid point 328 (74/285) ======================= q-point: (-0.56 0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 6.235 -9.294 3.698) 11.787 3.405 ( -14.715 18.830 -1.206) 23.928 4.706 ( 2.302 -8.724 -3.331) 9.617 6.203 ( -3.790 10.490 12.832) 17.002 7.013 ( 3.355 -3.059 3.865) 5.963 7.582 ( 10.367 -15.635 9.001) 20.807 9.667 ( -2.303 8.336 -0.930) 8.698 9.714 ( -7.247 8.749 1.041) 11.408 10.463 ( 2.744 -6.315 0.249) 6.889 11.102 ( 2.190 -6.413 0.124) 6.777 18.592 ( -26.389 32.351 5.531) 42.114 22.501 ( 27.932 -38.305 4.359) 47.607 26.775 ( -13.317 14.897 -6.231) 20.931 108.063 ( -1.563 1.065 0.099) 1.894 108.282 ( 2.363 -1.362 -0.097) 2.729 ======================= Grid point 329 (75/285) ======================= q-point: (-0.50 0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 3.404 -6.019 2.476) 7.345 3.270 ( -19.545 14.008 -1.049) 24.069 4.601 ( -3.992 -8.909 -3.076) 10.236 6.306 ( 1.810 13.035 10.008) 16.533 7.075 ( 5.663 -1.598 4.117) 7.182 7.592 ( 8.248 -14.828 10.105) 19.748 9.663 ( -8.195 9.897 -0.069) 12.849 9.729 ( 2.833 2.161 1.365) 3.815 10.405 ( -2.202 -6.431 0.247) 6.802 11.077 ( 1.412 -4.138 -0.329) 4.384 18.382 ( -28.238 22.592 3.610) 36.343 22.658 ( 27.485 -28.098 5.261) 39.656 26.600 ( -20.338 9.630 -5.705) 23.214 108.037 ( -2.052 0.388 0.136) 2.093 108.329 ( 3.745 -0.403 0.002) 3.767 ======================= Grid point 330 (76/285) ======================= q-point: (-0.44 0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -2.950 -2.953 1.376) 4.395 2.997 ( -23.367 7.398 -0.592) 24.518 4.383 ( -11.773 -5.952 -2.767) 13.479 6.529 ( 6.315 15.634 6.555) 18.091 7.139 ( 4.770 -6.664 6.064) 10.195 7.580 ( 5.040 -9.278 8.863) 13.785 9.626 ( -7.057 8.967 0.520) 11.423 9.815 ( 6.793 -4.340 1.711) 8.241 10.272 ( -4.513 -4.071 -0.259) 6.083 11.075 ( 1.104 -0.644 -0.068) 1.280 18.077 ( -25.211 11.593 2.482) 27.859 22.883 ( 22.337 -15.047 4.926) 27.379 26.256 ( -26.129 4.193 -5.246) 26.978 108.002 ( -2.062 0.105 0.245) 2.079 108.402 ( 4.565 -0.056 0.148) 4.567 ======================= Grid point 341 (77/285) ======================= q-point: ( 0.25 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -2.069 -3.524 2.846) 4.980 3.435 ( 10.572 17.963 -0.936) 20.864 4.490 ( 1.820 3.575 -3.038) 5.032 6.489 ( -1.396 -7.118 11.477) 13.577 7.078 ( 0.554 -0.901 4.161) 4.294 7.372 ( -7.634 -7.386 8.930) 13.877 9.719 ( -1.779 1.418 -0.112) 2.278 9.809 ( 5.031 5.843 0.437) 7.723 10.310 ( -0.082 2.306 -0.662) 2.401 11.046 ( -0.116 -2.908 0.698) 2.993 18.668 ( 18.096 26.368 4.801) 32.339 22.322 ( -16.709 -25.079 4.560) 30.478 26.695 ( 9.971 18.230 -6.339) 21.724 108.042 ( 1.209 1.926 0.212) 2.284 108.323 ( -2.154 -3.448 -0.085) 4.067 ======================= Grid point 342 (78/285) ======================= q-point: ( 0.31 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -0.362 -9.082 5.721) 10.740 3.725 ( -0.096 19.710 -1.288) 19.752 4.530 ( 4.078 -5.365 -3.021) 7.385 6.401 ( -4.689 2.171 14.309) 15.213 7.047 ( -4.704 -0.936 4.877) 6.840 7.229 ( 5.849 -14.048 6.513) 16.552 9.753 ( -0.940 8.018 -1.129) 8.152 9.927 ( -0.911 9.192 1.063) 9.298 10.312 ( 2.217 -4.895 -0.792) 5.432 11.014 ( 1.354 -5.277 0.663) 5.488 19.201 ( 2.135 38.245 6.237) 38.809 21.823 ( -0.306 -39.042 4.109) 39.259 26.975 ( 2.370 14.642 -6.930) 16.372 108.082 ( 0.758 2.235 0.163) 2.366 108.258 ( -1.185 -3.139 -0.149) 3.359 ======================= Grid point 343 (79/285) ======================= q-point: ( 0.38 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 5.066 -8.849 7.417) 12.609 3.826 ( -10.523 18.108 -1.458) 20.994 4.538 ( 5.647 -9.598 -2.894) 11.506 6.372 ( -4.409 7.261 15.337) 17.532 6.964 ( -0.842 -1.574 3.788) 4.188 7.241 ( 9.846 -13.674 6.686) 18.128 9.809 ( -4.015 9.621 -0.727) 10.451 9.949 ( -6.690 8.371 0.586) 10.732 10.313 ( 5.552 -7.709 -0.171) 9.501 10.991 ( 2.655 -5.655 0.143) 6.249 19.425 ( -23.917 39.039 5.962) 46.170 21.609 ( 24.788 -40.880 4.551) 48.024 27.074 ( -5.665 10.084 -7.014) 13.527 108.104 ( -1.163 1.892 0.093) 2.223 108.229 ( 1.424 -2.311 -0.094) 2.716 ======================= Grid point 345 (80/285) ======================= q-point: (-0.56 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 8.061 -4.195 5.827) 10.795 3.723 ( -17.102 10.059 -1.325) 19.886 4.533 ( 2.724 -6.404 -2.920) 7.547 6.391 ( -0.729 6.168 13.734) 15.073 7.005 ( 3.478 3.224 3.117) 5.676 7.280 ( 9.937 -12.588 8.725) 18.257 9.782 ( -5.697 2.685 0.131) 6.300 9.897 ( -7.434 6.984 -0.178) 10.201 10.333 ( 3.394 -5.405 0.087) 6.383 10.999 ( 3.160 -2.689 -0.000) 4.150 19.172 ( -35.390 19.484 4.943) 40.701 21.847 ( 34.845 -21.028 5.180) 41.026 26.979 ( -13.598 4.913 -6.744) 15.954 108.081 ( -2.350 0.560 0.108) 2.418 108.260 ( 3.379 -0.685 -0.071) 3.449 ======================= Grid point 359 (81/285) ======================= q-point: ( 0.31 0.31 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -2.791 -4.865 9.453) 10.991 4.070 ( 7.629 13.146 -1.771) 15.302 4.381 ( -4.883 -8.371 -2.469) 10.001 6.465 ( 1.665 2.973 17.475) 17.804 7.001 ( 3.844 -6.307 3.597) 8.215 7.027 ( -8.231 -1.374 4.567) 9.512 9.943 ( 4.001 9.269 -0.672) 10.118 10.057 ( 4.236 2.654 0.832) 5.067 10.184 ( -5.430 -6.652 -0.228) 8.590 10.928 ( -1.220 -2.454 -0.199) 2.748 19.994 ( 21.591 36.145 5.521) 42.463 21.024 ( -21.554 -36.166 5.120) 42.412 27.177 ( 2.815 4.945 -7.233) 9.203 108.131 ( 1.370 2.310 0.057) 2.686 108.198 ( -1.560 -2.630 -0.046) 3.058 ======================= Grid point 542 (82/285) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 285 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 0.000 15.800) 15.800 0.709 ( 0.000 -0.000 15.800) 15.800 1.288 ( -0.000 -0.000 28.782) 28.782 6.905 ( 0.000 -0.000 -6.053) 6.053 6.905 ( 0.000 0.000 -6.053) 6.053 7.793 ( 0.000 -0.000 4.403) 4.403 7.793 ( 0.000 -0.000 4.403) 4.403 10.709 ( 0.000 -0.000 0.996) 0.996 11.390 ( 0.000 0.000 -1.962) 1.962 12.537 ( 0.000 0.000 11.751) 11.751 12.537 ( 0.000 -0.000 11.751) 11.751 23.459 ( -0.000 0.000 -1.761) 1.761 23.459 ( 0.000 0.000 -1.761) 1.761 107.854 ( -0.000 0.000 1.319) 1.319 109.452 ( 0.000 0.000 -0.477) 0.477 ======================= Grid point 543 (83/285) ======================= q-point: ( 0.06 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 7.911 4.567 12.640) 15.595 1.037 ( 14.949 8.631 15.253) 23.035 1.423 ( 16.505 9.529 20.656) 28.105 6.889 ( 6.030 3.481 -6.075) 9.240 7.017 ( 1.372 0.792 -3.156) 3.531 7.740 ( 2.230 1.288 2.402) 3.522 8.254 ( 26.204 15.129 -0.152) 30.258 9.805 ( -44.444 -25.660 21.319) 55.571 11.172 ( -3.862 -2.230 -8.444) 9.549 12.513 ( -6.127 -3.537 12.725) 14.559 14.196 ( 81.952 47.315 -31.607) 99.769 23.487 ( 4.792 2.767 -2.679) 6.148 23.549 ( 5.218 3.012 -0.998) 6.107 107.860 ( 0.453 0.261 1.275) 1.378 109.280 ( -11.348 -6.552 5.084) 14.055 ======================= Grid point 544 (84/285) ======================= q-point: ( 0.12 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 12.947 7.475 7.166) 16.579 1.217 ( 4.886 2.821 18.616) 19.452 2.084 ( 33.162 19.146 6.376) 38.819 6.974 ( -4.121 -2.379 2.678) 5.461 7.138 ( 13.795 7.964 -3.634) 16.338 7.892 ( 9.612 5.550 -1.538) 11.205 8.730 ( -0.674 -0.389 12.516) 12.540 9.100 ( -3.398 -1.962 3.274) 5.110 11.098 ( -2.693 -1.555 -9.036) 9.556 12.247 ( -16.131 -9.313 13.004) 22.717 15.704 ( 46.489 26.840 -31.329) 62.154 23.680 ( 11.234 6.486 -3.752) 13.503 23.697 ( 6.871 3.967 -0.407) 7.945 107.876 ( 0.924 0.534 1.140) 1.561 109.023 ( -9.682 -5.590 6.539) 12.952 ======================= Grid point 545 (85/285) ======================= q-point: ( 0.19 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 7.253 4.188 12.005) 14.638 1.386 ( 14.660 8.464 2.982) 17.189 2.869 ( 31.986 18.467 1.876) 36.982 6.856 ( -5.378 -3.105 7.186) 9.498 7.500 ( 15.980 9.226 0.427) 18.457 8.153 ( 11.808 6.817 -3.377) 14.046 8.333 ( -18.486 -10.673 11.605) 24.296 9.447 ( 17.496 10.101 0.499) 20.209 11.052 ( -0.840 -0.485 -7.689) 7.750 11.768 ( -23.622 -13.638 12.450) 29.983 16.551 ( 27.579 15.923 -15.591) 35.458 23.859 ( 6.678 3.855 0.490) 7.726 24.001 ( 15.303 8.835 -4.936) 18.347 107.902 ( 1.272 0.734 0.977) 1.764 108.820 ( -7.614 -4.396 4.312) 9.792 ======================= Grid point 546 (86/285) ======================= q-point: ( 0.25 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 9.296 5.367 4.935) 11.814 1.732 ( 14.197 8.197 0.279) 16.396 3.573 ( 27.008 15.593 -1.115) 31.206 6.725 ( -5.682 -3.281 10.950) 12.765 7.854 ( 11.509 6.645 4.826) 14.138 7.961 ( -11.214 -6.474 8.023) 15.232 8.433 ( 11.475 6.625 -3.914) 13.816 9.812 ( 13.423 7.750 1.159) 15.543 11.068 ( 2.166 1.251 -5.111) 5.690 11.162 ( -26.602 -15.359 11.177) 32.688 17.087 ( 18.419 10.634 -2.810) 21.453 24.012 ( 6.256 3.612 1.227) 7.327 24.382 ( 16.402 9.470 -6.253) 19.946 107.935 ( 1.429 0.825 0.827) 1.846 108.655 ( -6.333 -3.656 2.150) 7.622 ======================= Grid point 547 (87/285) ======================= q-point: ( 0.31 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 9.458 5.460 0.016) 10.921 2.047 ( 12.115 6.994 -1.341) 14.053 4.136 ( 20.313 11.728 -3.696) 23.745 6.582 ( -6.535 -3.773 14.645) 16.475 7.683 ( -8.978 -5.184 7.480) 12.784 8.137 ( 8.789 5.075 7.927) 12.878 8.687 ( 9.802 5.659 -4.014) 12.009 10.100 ( 11.144 6.434 0.074) 12.868 10.551 ( -24.030 -13.874 9.409) 29.299 11.146 ( 4.123 2.381 -2.294) 5.285 17.438 ( 11.257 6.499 6.092) 14.355 24.161 ( 6.366 3.675 1.659) 7.535 24.757 ( 14.802 8.546 -7.626) 18.716 107.969 ( 1.381 0.797 0.688) 1.736 108.520 ( -5.089 -2.938 0.673) 5.915 ======================= Grid point 548 (88/285) ======================= q-point: ( 0.38 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 8.048 4.646 -2.324) 9.579 2.296 ( 8.727 5.039 -2.193) 10.313 4.534 ( 13.322 7.691 -5.784) 16.434 6.414 ( -7.511 -4.336 18.130) 20.098 7.515 ( -5.312 -3.067 7.795) 9.919 8.286 ( 3.982 2.299 9.687) 10.723 8.890 ( 7.191 4.152 -4.017) 9.224 10.063 ( -16.468 -9.508 7.630) 20.489 10.348 ( 9.669 5.582 -0.375) 11.171 11.246 ( 3.918 2.262 -0.471) 4.549 17.621 ( 4.180 2.413 11.665) 12.624 24.316 ( 6.689 3.862 2.111) 8.008 25.068 ( 11.172 6.450 -8.837) 15.637 107.999 ( 1.103 0.637 0.543) 1.385 108.416 ( -3.565 -2.059 -0.163) 4.120 ======================= Grid point 549 (89/285) ======================= q-point: ( 0.44 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 5.458 3.151 -2.625) 6.827 2.452 ( 4.306 2.486 -2.502) 5.566 4.773 ( 6.915 3.992 -7.034) 10.641 6.239 ( -6.831 -3.944 20.376) 21.849 7.424 ( -2.485 -1.435 8.162) 8.652 8.344 ( 1.327 0.766 10.316) 10.429 9.023 ( 3.947 2.279 -3.996) 6.061 9.789 ( -6.490 -3.747 6.683) 10.041 10.545 ( 6.576 3.796 0.070) 7.593 11.318 ( 1.948 1.125 0.242) 2.262 17.645 ( -1.864 -1.076 14.086) 14.250 24.471 ( 6.159 3.556 2.934) 7.693 25.277 ( 6.260 3.614 -9.611) 12.026 108.019 ( 0.543 0.313 0.390) 0.738 108.353 ( -1.690 -0.976 -0.494) 2.013 ======================= Grid point 550 (90/285) ======================= q-point: (-0.50 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 1.809 1.044 -1.763) 2.733 2.495 ( -0.709 -0.409 -2.407) 2.542 4.864 ( 0.745 0.430 -7.287) 7.338 6.110 ( -3.791 -2.189 20.165) 20.635 7.394 ( -0.046 -0.026 8.215) 8.215 8.366 ( 0.785 0.453 10.660) 10.698 9.077 ( 0.686 0.396 -3.790) 3.872 9.749 ( 2.812 1.623 7.070) 7.780 10.643 ( 1.458 0.842 0.572) 1.778 11.330 ( -1.069 -0.617 0.222) 1.254 17.553 ( -5.334 -3.079 13.717) 15.036 24.593 ( 3.730 2.153 4.044) 5.908 25.361 ( 0.775 0.447 -9.724) 9.765 108.023 ( -0.201 -0.116 0.272) 0.358 108.338 ( 0.371 0.214 -0.485) 0.647 ======================= Grid point 552 (91/285) ======================= q-point: (-0.44 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -2.604 -1.503 -0.381) 3.031 2.420 ( -5.576 -3.219 -2.055) 6.759 4.802 ( -6.129 -3.539 -6.661) 9.719 6.065 ( -0.083 -0.048 17.330) 17.330 7.424 ( 2.672 1.543 7.933) 8.512 8.388 ( 1.088 0.628 11.281) 11.351 9.059 ( -2.231 -1.288 -3.253) 4.149 9.906 ( 10.127 5.847 8.388) 14.391 10.604 ( -4.893 -2.825 0.457) 5.668 11.269 ( -3.844 -2.219 -0.302) 4.448 17.416 ( -5.832 -3.367 11.354) 13.201 24.631 ( -0.799 -0.461 4.879) 4.966 25.314 ( -4.619 -2.667 -9.075) 10.526 108.011 ( -0.777 -0.449 0.273) 0.938 108.369 ( 2.202 1.271 -0.278) 2.558 ======================= Grid point 553 (92/285) ======================= q-point: (-0.38 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( -6.922 -3.996 1.453) 8.123 2.238 ( -9.533 -5.504 -1.567) 11.118 4.567 ( -13.820 -7.979 -5.346) 16.830 6.096 ( 2.490 1.437 12.950) 13.266 7.521 ( 5.462 3.154 7.396) 9.720 8.412 ( 0.680 0.392 12.200) 12.226 8.974 ( -4.831 -2.789 -2.412) 6.078 10.214 ( 15.441 8.915 9.703) 20.299 10.409 ( -11.432 -6.600 -0.473) 13.209 11.164 ( -4.606 -2.659 -1.376) 5.494 17.290 ( -4.708 -2.718 7.874) 9.569 24.545 ( -6.534 -3.772 4.750) 8.915 25.147 ( -9.321 -5.381 -7.721) 13.246 107.988 ( -1.088 -0.628 0.397) 1.318 108.439 ( 3.672 2.120 0.147) 4.243 ======================= Grid point 554 (93/285) ======================= q-point: (-0.31 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -10.017 -5.784 4.152) 12.290 1.978 ( -12.141 -7.010 -0.790) 14.042 4.148 ( -21.356 -12.330 -3.475) 24.903 6.172 ( 3.757 2.169 8.328) 9.391 7.676 ( 7.336 4.235 6.920) 10.938 8.403 ( -1.832 -1.058 12.547) 12.724 8.833 ( -6.929 -4.000 -1.340) 8.112 10.079 ( -15.845 -9.148 -1.460) 18.354 10.622 ( 18.683 10.787 10.253) 23.886 11.069 ( -3.114 -1.798 -3.330) 4.901 17.185 ( -4.537 -2.619 3.525) 6.314 24.326 ( -11.692 -6.751 3.288) 13.896 24.882 ( -12.839 -7.413 -5.890) 15.952 107.960 ( -1.247 -0.720 0.578) 1.552 108.541 ( 4.903 2.831 0.956) 5.742 ======================= Grid point 555 (94/285) ======================= q-point: (-0.25 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -11.006 -6.354 8.276) 15.165 1.674 ( -13.309 -7.684 0.726) 15.385 3.564 ( -27.652 -15.965 -1.141) 31.950 6.271 ( 4.541 2.621 4.128) 6.673 7.848 ( 6.193 3.576 7.133) 10.101 8.311 ( -5.710 -3.297 10.500) 12.399 8.650 ( -8.473 -4.892 -0.132) 9.785 9.697 ( -15.376 -8.878 -1.135) 17.791 11.024 ( -0.612 -0.353 -5.961) 6.003 11.085 ( 20.001 11.548 10.030) 25.179 17.042 ( -8.548 -4.935 -2.774) 10.253 24.013 ( -14.024 -8.097 0.847) 16.216 24.550 ( -14.809 -8.550 -3.950) 17.550 107.930 ( -1.287 -0.743 0.771) 1.674 108.671 ( 6.024 3.478 2.341) 7.339 ======================= Grid point 556 (95/285) ======================= q-point: (-0.19 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -13.147 -7.590 3.471) 15.573 1.414 ( -9.509 -5.490 13.908) 17.720 2.852 ( -31.921 -18.430 1.779) 36.902 6.389 ( 5.560 3.210 0.458) 6.437 7.833 ( -10.197 -5.887 5.110) 12.836 8.248 ( 3.005 1.735 8.586) 9.261 8.436 ( -9.476 -5.471 1.118) 10.999 9.391 ( -9.487 -5.477 1.042) 11.004 11.038 ( 1.674 0.967 -8.245) 8.469 11.557 ( 19.538 11.280 9.649) 24.538 16.715 ( -20.853 -12.040 -13.548) 27.629 23.697 ( -11.774 -6.798 -1.340) 13.661 24.194 ( -14.949 -8.631 -2.328) 17.418 107.900 ( -1.175 -0.678 0.961) 1.662 108.828 ( 7.332 4.233 4.406) 9.544 ======================= Grid point 557 (96/285) ======================= q-point: (-0.12 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -11.663 -6.733 7.683) 15.504 1.222 ( -6.832 -3.945 19.144) 20.706 2.077 ( -32.563 -18.800 6.482) 38.155 6.537 ( 6.941 4.008 -2.676) 8.450 7.483 ( -16.399 -9.468 -0.003) 18.935 8.205 ( -9.822 -5.671 2.376) 11.588 8.296 ( -3.598 -2.077 5.001) 6.501 9.338 ( 8.226 4.749 9.093) 13.150 11.095 ( 2.903 1.676 -9.337) 9.920 11.995 ( 17.038 9.837 9.757) 21.960 15.941 ( -47.291 -27.303 -29.257) 61.950 23.486 ( -5.657 -3.266 -2.077) 6.855 23.858 ( -12.992 -7.501 -1.374) 15.064 107.876 ( -0.883 -0.510 1.139) 1.528 109.026 ( 9.517 5.495 6.568) 12.802 ======================= Grid point 558 (97/285) ======================= q-point: (-0.06 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -8.067 -4.657 12.825) 15.851 1.012 ( -14.865 -8.582 15.214) 22.936 1.429 ( -16.594 -9.580 20.738) 28.235 6.717 ( 8.074 4.661 -5.086) 10.620 7.137 ( -12.011 -6.935 -3.461) 14.295 7.978 ( -9.084 -5.245 3.628) 11.099 8.017 ( -17.120 -9.884 -1.154) 19.803 9.883 ( 37.933 21.901 20.705) 48.449 11.173 ( 4.056 2.342 -8.391) 9.610 12.344 ( 11.916 6.880 10.563) 17.347 14.342 ( -87.688 -50.627 -30.156) 105.648 23.426 ( 0.051 0.030 -2.032) 2.032 23.596 ( -8.750 -5.052 -1.229) 10.178 107.860 ( -0.446 -0.258 1.275) 1.375 109.281 ( 11.301 6.524 5.087) 14.005 ======================= Grid point 560 (98/285) ======================= q-point: ( 0.06 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 7.314 14.220 8.997) 18.348 1.180 ( 3.754 5.687 19.281) 20.450 1.858 ( 17.628 30.202 8.600) 36.012 6.780 ( 15.692 -8.451 -4.315) 18.338 7.194 ( -9.262 12.753 1.183) 15.806 7.957 ( -3.152 13.670 0.523) 14.039 8.533 ( 22.344 9.956 2.890) 24.632 9.301 ( -20.191 -16.027 13.128) 28.929 11.114 ( -1.693 -3.084 -9.258) 9.904 12.217 ( 0.198 -19.944 11.389) 22.968 15.502 ( 24.396 61.263 -33.646) 74.029 23.478 ( 5.083 -0.005 -1.247) 5.234 23.771 ( 5.322 15.232 -2.397) 16.312 107.870 ( 0.469 0.785 1.182) 1.495 109.088 ( -6.043 -10.307 6.802) 13.749 ======================= Grid point 561 (99/285) ======================= q-point: ( 0.12 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 4.792 6.585 14.701) 16.807 1.336 ( 8.806 17.411 5.144) 20.178 2.554 ( 26.206 25.454 2.859) 36.645 6.977 ( 3.715 -0.578 0.563) 3.802 7.181 ( 7.262 2.048 4.015) 8.547 8.062 ( 1.438 2.675 2.299) 3.809 8.687 ( -13.257 6.975 8.143) 17.050 9.220 ( 15.877 7.999 -0.172) 17.779 11.056 ( -1.372 -2.401 -8.491) 8.930 11.898 ( -11.317 -22.054 12.111) 27.588 16.366 ( 20.077 32.609 -20.726) 43.543 23.584 ( 9.018 -4.682 0.379) 10.168 24.083 ( 7.464 22.397 -4.374) 24.009 107.892 ( 0.898 0.996 1.033) 1.692 108.888 ( -6.272 -7.040 5.197) 10.766 ======================= Grid point 562 (100/285) ======================= q-point: ( 0.19 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 7.000 6.787 7.991) 12.606 1.690 ( 8.449 19.897 1.811) 21.692 3.262 ( 26.625 19.276 -0.271) 32.872 6.897 ( -11.089 6.315 8.529) 15.349 7.479 ( 23.913 -8.466 3.142) 25.561 7.967 ( -5.288 -10.441 7.035) 13.656 8.665 ( -8.080 25.610 -1.074) 26.876 9.610 ( 17.151 5.737 1.423) 18.141 11.018 ( -0.142 -4.373 -6.174) 7.567 11.404 ( -18.153 -18.827 11.354) 28.511 16.949 ( 15.586 21.256 -7.589) 27.429 23.692 ( 12.143 -11.068 1.478) 16.497 24.474 ( 6.943 27.766 -5.746) 29.192 107.922 ( 1.178 1.111 0.881) 1.843 108.718 ( -5.742 -5.343 2.950) 8.380 ======================= Grid point 563 (101/285) ======================= q-point: ( 0.25 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 8.480 6.334 2.199) 10.810 2.030 ( 6.463 19.848 -0.273) 20.875 3.874 ( 22.873 13.437 -2.743) 26.669 6.752 ( -11.797 5.189 12.673) 18.075 7.665 ( 3.989 -16.946 6.431) 18.559 7.887 ( 11.167 -0.911 6.440) 12.923 8.823 ( -3.995 23.090 -2.119) 23.528 9.932 ( 13.632 3.962 0.693) 14.213 10.733 ( -16.684 -21.738 6.524) 28.168 11.143 ( -0.694 2.449 -0.079) 2.546 17.375 ( 10.266 17.055 2.198) 20.027 23.789 ( 15.249 -17.349 1.896) 23.176 24.881 ( 4.704 30.350 -6.916) 31.481 107.955 ( 1.256 1.141 0.743) 1.852 108.573 ( -4.988 -4.251 1.234) 6.669 ======================= Grid point 564 (102/285) ======================= q-point: ( 0.31 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 8.442 4.585 -1.132) 9.674 2.316 ( 3.399 18.479 -1.532) 18.852 4.341 ( 17.102 8.116 -4.868) 19.545 6.582 ( -12.083 3.052 16.479) 20.660 7.515 ( -1.978 -10.219 7.126) 12.615 8.103 ( 13.040 -4.814 8.613) 16.353 8.973 ( -2.610 17.483 -2.471) 17.848 10.117 ( -0.455 -10.948 3.214) 11.419 10.304 ( -3.575 -2.186 3.362) 5.373 11.206 ( 3.253 2.463 -0.087) 4.082 17.659 ( 2.844 15.181 8.962) 17.856 23.884 ( 18.825 -22.903 1.914) 29.709 25.248 ( 0.863 30.724 -7.949) 31.748 107.988 ( 1.101 1.100 0.607) 1.671 108.455 ( -3.851 -3.277 0.160) 5.059 ======================= Grid point 565 (103/285) ======================= q-point: ( 0.38 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 7.218 1.969 -2.120) 7.776 2.522 ( -0.573 16.235 -2.127) 16.384 4.650 ( 10.999 3.459 -6.408) 13.191 6.394 ( -11.472 1.909 19.572) 22.766 7.403 ( -0.558 -7.157 7.565) 10.428 8.234 ( 8.112 -5.872 10.476) 14.492 9.087 ( -2.163 12.733 -3.150) 13.294 9.834 ( -7.125 -10.876 5.403) 14.080 10.454 ( 7.984 3.952 -0.013) 8.909 11.282 ( 3.060 0.707 0.642) 3.205 17.785 ( -5.385 13.883 12.801) 19.636 23.990 ( 21.992 -27.384 2.027) 35.179 25.530 ( -4.272 29.564 -8.623) 31.091 108.015 ( 0.653 0.963 0.461) 1.252 108.372 ( -2.252 -2.269 -0.370) 3.218 ======================= Grid point 566 (104/285) ======================= q-point: ( 0.44 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( 4.944 -1.024 -1.578) 5.289 2.624 ( -5.261 13.627 -2.240) 14.778 4.808 ( 5.256 -0.595 -7.076) 8.834 6.232 ( -9.052 3.043 20.678) 22.776 7.347 ( 1.546 -5.604 7.754) 9.691 8.289 ( 5.257 -5.744 11.388) 13.796 9.155 ( -3.195 9.680 -3.430) 10.755 9.701 ( 0.557 -3.969 5.274) 6.625 10.596 ( 4.740 0.847 0.362) 4.828 11.317 ( 1.153 -1.564 0.751) 2.083 17.764 ( -11.882 12.854 13.758) 22.264 24.096 ( 23.090 -30.627 2.546) 38.440 25.694 ( -10.177 27.227 -8.720) 30.346 108.029 ( -0.109 0.656 0.320) 0.738 108.331 ( -0.238 -1.163 -0.497) 1.287 ======================= Grid point 567 (105/285) ======================= q-point: (-0.50 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 1.475 -3.835 -0.457) 4.134 2.613 ( -10.274 11.176 -2.035) 15.316 4.823 ( -0.852 -4.327 -6.886) 8.177 6.146 ( -5.452 5.590 19.063) 20.600 7.346 ( 4.154 -4.078 7.681) 9.638 8.314 ( 4.179 -5.653 11.814) 13.747 9.172 ( -5.330 8.518 -3.030) 10.495 9.761 ( 8.291 -0.170 6.329) 10.432 10.627 ( -0.607 -2.573 0.516) 2.693 11.288 ( -1.465 -3.579 0.396) 3.887 17.649 ( -14.856 12.143 12.356) 22.822 24.168 ( 21.053 -32.502 3.302) 38.866 25.722 ( -16.223 23.805 -8.211) 29.955 108.024 ( -0.862 0.242 0.257) 0.932 108.339 ( 1.788 -0.057 -0.386) 1.830 ======================= Grid point 568 (106/285) ======================= q-point: (-0.44 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -2.880 -5.934 0.791) 6.643 2.491 ( -14.969 9.104 -1.605) 17.593 4.681 ( -8.208 -8.060 -6.011) 12.980 6.150 ( -2.356 8.282 15.307) 17.563 7.414 ( 6.998 -2.070 7.415) 10.404 8.316 ( 3.523 -7.785 11.985) 14.720 9.144 ( -7.881 9.217 -1.951) 12.282 9.979 ( 15.194 1.229 7.908) 17.173 10.516 ( -7.072 -5.605 -0.057) 9.024 11.202 ( -3.244 -4.079 -0.265) 5.218 17.505 ( -14.494 11.320 9.484) 20.692 24.166 ( 16.119 -32.604 3.852) 36.574 25.606 ( -21.718 19.340 -7.321) 29.988 108.005 ( -1.275 -0.079 0.326) 1.318 108.391 ( 3.441 0.826 -0.110) 3.540 ======================= Grid point 569 (107/285) ======================= q-point: (-0.38 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -7.016 -6.932 2.422) 10.156 2.274 ( -18.635 7.311 -0.834) 20.035 4.363 ( -16.266 -11.469 -4.566) 20.420 6.222 ( -0.959 10.815 10.709) 15.250 7.549 ( 9.334 -0.150 7.007) 11.672 8.263 ( 2.386 -13.587 11.569) 18.004 9.090 ( -10.465 12.302 -0.147) 16.152 10.200 ( -4.190 -9.834 1.829) 10.845 10.376 ( 11.494 2.979 5.844) 13.234 11.108 ( -3.113 -2.347 -1.243) 4.092 17.370 ( -12.778 9.383 5.769) 16.870 24.070 ( 9.511 -30.243 3.815) 31.932 25.352 ( -25.850 14.063 -6.402) 30.116 107.979 ( -1.451 -0.271 0.484) 1.554 108.476 ( 4.805 1.436 0.438) 5.034 ======================= Grid point 570 (108/285) ======================= q-point: (-0.31 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -9.722 -6.667 5.105) 12.847 1.988 ( -20.725 5.680 0.564) 21.496 3.874 ( -23.883 -13.539 -2.681) 27.585 6.329 ( -0.959 13.162 6.309) 14.627 7.734 ( 10.312 1.421 6.811) 12.439 8.112 ( 0.786 -21.379 10.161) 23.683 9.021 ( -14.229 16.229 1.584) 21.641 9.854 ( -14.983 -12.729 -1.425) 19.712 10.764 ( 21.946 2.848 6.850) 23.166 11.062 ( -0.652 1.625 -1.256) 2.155 17.226 ( -12.715 5.219 0.892) 13.773 23.894 ( 2.900 -24.714 2.994) 25.063 24.988 ( -27.677 8.481 -5.621) 29.488 107.949 ( -1.516 -0.356 0.669) 1.695 108.589 ( 6.042 1.798 1.444) 6.468 ======================= Grid point 571 (109/285) ======================= q-point: (-0.25 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -10.229 -5.107 9.386) 14.793 1.664 ( -20.991 3.935 2.863) 21.548 3.250 ( -30.357 -13.221 -0.366) 33.113 6.456 ( -1.165 15.395 2.411) 15.626 7.828 ( -4.329 -16.883 7.550) 18.994 7.964 ( 12.681 -7.641 7.526) 16.608 8.891 ( -20.011 16.825 1.534) 26.189 9.478 ( -11.253 -12.409 -0.214) 16.753 11.001 ( 3.725 -0.978 -6.874) 7.879 11.295 ( 20.504 8.434 10.093) 24.360 16.983 ( -18.067 -1.796 -6.832) 19.399 23.688 ( -1.854 -15.801 1.533) 15.983 24.561 ( -26.472 3.272 -4.785) 27.100 107.919 ( -1.472 -0.335 0.853) 1.734 108.727 ( 7.331 1.901 3.063) 8.170 ======================= Grid point 572 (110/285) ======================= q-point: (-0.19 0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -11.163 -0.717 11.516) 16.054 1.334 ( -16.705 -0.213 9.367) 19.153 2.546 ( -35.058 -9.254 2.803) 36.367 6.607 ( -0.886 17.501 -1.112) 17.559 7.506 ( -6.440 -22.084 4.643) 23.468 8.103 ( 4.449 -3.923 5.651) 8.193 8.685 ( -17.824 13.396 3.387) 22.553 9.235 ( -2.774 -8.986 2.372) 9.699 11.052 ( 2.991 0.425 -8.756) 9.262 11.769 ( 21.183 9.401 10.444) 25.419 16.479 ( -33.818 -10.183 -19.510) 40.348 23.531 ( -3.345 -4.849 0.038) 5.891 24.135 ( -22.311 -0.816 -3.676) 22.627 107.891 ( -1.277 -0.204 1.028) 1.652 108.891 ( 9.134 1.609 5.233) 10.649 ======================= Grid point 577 (111/285) ======================= q-point: ( 0.12 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 3.502 9.019 9.927) 13.862 1.736 ( 12.199 19.974 3.161) 23.617 3.100 ( 16.136 27.126 -0.331) 31.564 6.868 ( 21.055 -7.965 1.015) 22.534 7.353 ( -16.403 12.334 9.156) 22.472 7.956 ( -4.310 -8.836 7.008) 12.073 9.044 ( -0.963 22.638 -1.038) 22.682 9.350 ( 13.670 4.582 2.075) 14.566 10.993 ( -2.251 -4.564 -7.147) 8.774 11.424 ( -8.676 -22.109 11.094) 26.214 16.946 ( 11.646 23.401 -9.219) 27.717 23.514 ( -0.994 -1.957 2.565) 3.376 24.581 ( 12.342 25.434 -6.002) 28.900 107.916 ( 0.846 1.322 0.893) 1.806 108.745 ( -4.180 -6.754 3.308) 8.604 ======================= Grid point 578 (112/285) ======================= q-point: ( 0.19 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 5.414 8.093 4.438) 10.701 2.145 ( 8.348 23.181 1.170) 24.666 3.649 ( 18.678 18.240 -2.562) 26.232 7.063 ( -5.932 7.071 7.104) 11.646 7.258 ( 9.703 -10.104 9.001) 16.651 7.818 ( -1.555 -4.707 7.033) 8.605 9.184 ( -7.957 23.686 -1.390) 25.025 9.691 ( 17.363 2.661 1.264) 17.611 10.757 ( -11.836 -19.796 1.497) 23.113 11.167 ( -1.911 -4.197 4.065) 6.148 17.383 ( 11.920 20.558 -0.850) 23.779 23.461 ( 2.785 -11.273 3.818) 12.224 25.064 ( 9.973 28.846 -7.391) 31.404 107.947 ( 1.079 1.378 0.762) 1.909 108.607 ( -4.282 -5.394 1.637) 7.079 ======================= Grid point 579 (113/285) ======================= q-point: ( 0.25 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 6.395 5.551 0.740) 8.501 2.496 ( 3.436 24.404 -0.423) 24.648 4.119 ( 17.268 10.342 -4.254) 20.573 6.894 ( -16.550 7.050 14.536) 23.128 7.339 ( 8.958 -13.816 6.250) 17.612 7.845 ( 8.317 -3.245 8.859) 12.577 9.267 ( -7.478 19.396 -0.983) 20.811 9.958 ( 9.267 -2.732 0.986) 9.711 10.341 ( -9.239 -13.407 3.282) 16.609 11.170 ( 2.496 0.006 1.544) 2.935 17.776 ( 7.220 21.790 5.646) 23.639 23.391 ( 8.306 -20.996 4.046) 22.939 25.510 ( 5.875 29.877 -8.491) 31.611 107.981 ( 1.107 1.410 0.637) 1.902 108.484 ( -3.777 -4.306 0.482) 5.748 ======================= Grid point 580 (114/285) ======================= q-point: ( 0.31 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 6.347 1.841 -0.585) 6.635 2.761 ( -1.590 23.707 -1.415) 23.802 4.466 ( 13.343 3.929 -5.580) 14.987 6.667 ( -14.848 4.070 18.260) 23.884 7.310 ( 1.826 -8.515 6.611) 10.933 7.972 ( 11.240 -8.343 11.353) 18.024 9.322 ( -6.518 15.793 -1.634) 17.164 9.837 ( -6.299 -11.047 2.980) 13.061 10.342 ( 7.977 2.114 -0.103) 8.253 11.222 ( 3.489 -1.210 1.659) 4.048 18.064 ( -1.920 24.206 10.223) 26.347 23.338 ( 15.314 -29.579 3.772) 33.521 25.873 ( 0.675 28.942 -9.337) 30.419 108.014 ( 0.859 1.429 0.508) 1.743 108.387 ( -2.694 -3.338 -0.168) 4.293 ======================= Grid point 581 (115/285) ======================= q-point: ( 0.38 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 5.636 -2.116 -0.025) 6.020 2.923 ( -6.562 21.770 -1.814) 22.810 4.674 ( 8.539 -1.077 -6.376) 10.712 6.469 ( -12.096 4.903 20.553) 24.347 7.253 ( 0.994 -6.827 6.895) 9.754 8.060 ( 10.088 -11.174 13.024) 19.906 9.362 ( -5.723 13.337 -2.420) 14.714 9.681 ( -2.994 -2.826 2.382) 4.757 10.493 ( 7.031 -0.287 0.006) 7.037 11.256 ( 2.805 -3.429 1.569) 4.700 18.194 ( -12.372 25.734 12.463) 31.155 23.335 ( 21.876 -35.342 3.705) 41.729 26.118 ( -5.325 26.437 -9.746) 28.675 108.038 ( 0.199 1.341 0.373) 1.406 108.324 ( -0.994 -2.388 -0.415) 2.620 ======================= Grid point 582 (116/285) ======================= q-point: ( 0.44 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 4.107 -5.050 1.106) 6.602 2.973 ( -11.475 19.334 -1.806) 22.555 4.750 ( 3.501 -4.935 -6.523) 8.897 6.349 ( -8.690 7.865 20.326) 23.464 7.221 ( 3.237 -6.036 6.877) 9.706 8.112 ( 8.866 -11.383 13.923) 20.051 9.392 ( -6.137 12.787 -2.385) 14.382 9.661 ( 1.796 0.660 2.747) 3.348 10.570 ( 3.466 -3.402 0.256) 4.863 11.246 ( 1.028 -5.378 1.171) 5.599 18.163 ( -20.080 25.294 12.287) 34.553 23.384 ( 25.169 -37.291 4.214) 45.187 26.220 ( -11.772 22.654 -9.617) 27.281 108.045 ( -0.793 0.969 0.268) 1.280 108.306 ( 1.148 -1.314 -0.398) 1.790 ======================= Grid point 584 (117/285) ======================= q-point: (-0.50 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 1.051 -6.300 1.715) 6.613 2.912 ( -16.234 16.737 -1.556) 23.369 4.693 ( -2.590 -8.054 -6.157) 10.463 6.323 ( -5.126 11.134 17.559) 21.414 7.253 ( 6.516 -4.409 6.885) 10.455 8.135 ( 6.509 -11.502 14.207) 19.404 9.400 ( -7.737 12.805 -1.589) 15.045 9.759 ( 8.716 0.189 4.173) 9.665 10.538 ( -1.943 -5.882 -0.032) 6.194 11.188 ( -0.734 -5.683 0.712) 5.774 18.021 ( -23.022 22.785 10.345) 34.003 23.450 ( 23.933 -35.515 4.992) 43.117 26.162 ( -18.185 17.881 -9.051) 27.062 108.032 ( -1.469 0.473 0.278) 1.568 108.336 ( 3.014 -0.308 -0.253) 3.040 ======================= Grid point 585 (118/285) ======================= q-point: (-0.44 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( -3.285 -6.249 2.014) 7.341 2.742 ( -20.423 13.827 -1.030) 24.685 4.486 ( -10.152 -10.276 -5.340) 15.401 6.391 ( -2.356 14.671 13.307) 19.947 7.358 ( 9.370 -3.097 6.937) 12.063 8.090 ( 2.432 -13.357 13.563) 19.191 9.389 ( -8.250 13.372 -0.193) 15.713 9.962 ( 14.343 -2.854 5.630) 15.670 10.383 ( -6.933 -6.995 -0.867) 9.887 11.120 ( -1.299 -3.332 0.488) 3.609 17.828 ( -22.155 18.321 7.468) 29.703 23.496 ( 19.116 -30.440 5.462) 36.358 25.942 ( -23.921 12.507 -8.302) 28.241 108.006 ( -1.690 0.138 0.401) 1.742 108.403 ( 4.419 0.331 0.043) 4.432 ======================= Grid point 586 (119/285) ======================= q-point: (-0.38 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -7.350 -5.378 3.026) 9.597 2.475 ( -23.302 10.257 -0.043) 25.460 4.126 ( -18.106 -10.319 -4.149) 21.249 6.528 ( -1.768 18.483 8.797) 20.546 7.509 ( 11.588 -4.885 7.230) 14.506 7.945 ( -1.956 -14.919 11.895) 19.181 9.386 ( -8.588 14.960 1.352) 17.302 9.958 ( -10.075 -13.195 -0.051) 16.601 10.399 ( 17.639 -0.614 4.063) 18.111 11.085 ( -0.686 0.325 0.618) 0.979 17.609 ( -20.189 11.988 3.888) 23.799 23.506 ( 12.672 -22.335 5.236) 26.208 25.576 ( -28.125 7.053 -7.604) 29.977 107.976 ( -1.730 -0.022 0.568) 1.821 108.497 ( 5.625 0.580 0.647) 5.691 ======================= Grid point 587 (120/285) ======================= q-point: (-0.31 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -9.675 -3.770 5.599) 11.797 2.131 ( -24.318 5.690 1.462) 25.017 3.646 ( -25.469 -6.882 -2.584) 26.508 6.696 ( -2.832 21.757 4.696) 22.438 7.583 ( 5.759 -21.480 10.015) 24.390 7.809 ( 2.691 -1.286 7.652) 8.213 9.373 ( -12.881 16.963 1.695) 21.366 9.553 ( -14.809 -16.574 -1.259) 22.262 10.772 ( 21.198 -0.901 1.328) 21.259 11.122 ( 4.620 3.374 3.740) 6.835 17.338 ( -20.434 4.470 -1.169) 20.950 23.499 ( 6.564 -11.669 4.224) 14.038 25.103 ( -29.812 2.059 -6.945) 30.679 107.945 ( -1.696 -0.039 0.736) 1.849 108.613 ( 6.764 0.431 1.714) 6.991 ======================= Grid point 595 (121/285) ======================= q-point: ( 0.19 0.19 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 2.601 7.367 2.396) 8.171 2.604 ( 12.669 20.907 0.321) 24.448 4.004 ( 9.197 16.198 -4.156) 19.085 6.948 ( 17.635 -11.893 7.480) 22.548 7.276 ( -17.479 4.320 10.915) 21.054 7.770 ( -1.515 0.358 9.898) 10.019 9.568 ( -2.789 10.397 1.128) 10.823 9.766 ( 9.233 6.913 -0.410) 11.542 10.370 ( -10.687 -15.181 2.444) 18.726 11.118 ( 1.983 -1.683 2.093) 3.339 17.789 ( 15.930 19.046 3.555) 25.083 23.231 ( -9.956 -11.107 5.667) 15.956 25.631 ( 12.937 25.849 -8.535) 30.139 107.977 ( 1.043 1.537 0.624) 1.960 108.500 ( -3.245 -4.972 0.670) 5.974 ======================= Grid point 596 (122/285) ======================= q-point: ( 0.25 0.19 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 3.103 2.930 1.160) 4.423 2.991 ( 5.124 22.938 -0.788) 23.517 4.297 ( 10.110 6.979 -5.073) 13.292 6.921 ( -8.267 -6.360 15.442) 18.634 7.187 ( 2.840 0.191 6.643) 7.227 7.754 ( 2.514 -5.470 13.009) 14.334 9.599 ( -6.851 12.433 -0.003) 14.196 9.821 ( -1.438 -6.987 1.797) 7.356 10.239 ( 3.958 0.903 -0.908) 4.160 11.140 ( 2.834 -2.797 2.174) 4.537 18.263 ( 10.596 25.376 7.480) 28.499 22.935 ( -2.859 -23.245 6.020) 24.181 26.079 ( 7.672 24.959 -9.831) 27.901 108.013 ( 1.062 1.636 0.511) 2.016 108.399 ( -2.843 -4.022 0.018) 4.925 ======================= Grid point 597 (123/285) ======================= q-point: ( 0.31 0.19 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 3.400 -2.007 2.103) 4.473 3.251 ( -2.573 23.224 -1.531) 23.416 4.502 ( 8.998 -0.427 -5.565) 10.588 6.716 ( -10.312 0.900 18.836) 21.493 7.198 ( -0.708 -2.573 6.709) 7.220 7.752 ( 8.210 -12.948 14.924) 21.395 9.584 ( -5.584 8.111 -1.338) 9.938 9.758 ( -3.742 5.042 0.873) 6.340 10.355 ( 6.893 -1.067 -0.722) 7.012 11.155 ( 3.189 -5.132 1.895) 6.333 18.645 ( -1.871 32.092 10.293) 33.755 22.682 ( 8.439 -34.182 5.766) 35.677 26.406 ( 1.518 22.497 -10.722) 24.968 108.047 ( 0.716 1.771 0.392) 1.950 108.319 ( -1.777 -3.237 -0.280) 3.704 ======================= Grid point 598 (124/285) ======================= q-point: ( 0.38 0.19 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 3.996 -5.509 3.941) 7.865 3.377 ( -9.098 21.726 -1.786) 23.622 4.607 ( 6.248 -5.354 -5.730) 10.027 6.587 ( -8.670 6.697 20.604) 23.336 7.138 ( -0.755 -4.393 6.479) 7.864 7.784 ( 11.492 -15.148 15.552) 24.564 9.595 ( -3.153 9.077 -1.617) 9.744 9.753 ( -5.930 9.391 0.328) 11.111 10.440 ( 5.997 -4.770 -0.183) 7.665 11.145 ( 2.750 -7.036 1.323) 7.670 18.824 ( -17.228 34.972 11.344) 40.602 22.560 ( 21.005 -39.678 5.746) 45.261 26.587 ( -5.254 18.764 -11.068) 22.409 108.070 ( -0.312 1.689 0.277) 1.740 108.274 ( 0.160 -2.417 -0.326) 2.444 ======================= Grid point 599 (125/285) ======================= q-point: (-0.56 0.19 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 3.805 -6.225 4.545) 8.595 3.375 ( -14.511 18.745 -1.696) 23.766 4.614 ( 2.118 -8.028 -5.672) 10.055 6.540 ( -6.455 10.367 19.522) 23.027 7.117 ( 3.594 -3.713 6.183) 8.058 7.838 ( 11.299 -14.689 16.416) 24.758 9.646 ( -3.143 10.663 -1.017) 11.163 9.733 ( -4.891 6.258 0.606) 7.966 10.465 ( 2.935 -6.480 -0.128) 7.115 11.112 ( 1.862 -6.912 0.847) 7.209 18.757 ( -27.652 30.862 10.501) 42.748 22.611 ( 28.140 -36.578 6.344) 46.584 26.600 ( -12.301 14.058 -10.863) 21.609 108.067 ( -1.551 1.043 0.234) 1.884 108.279 ( 2.414 -1.260 -0.262) 2.736 ======================= Grid point 600 (126/285) ======================= q-point: (-0.50 0.19 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 1.048 -4.995 3.437) 6.153 3.245 ( -19.133 14.111 -1.337) 23.812 4.514 ( -3.865 -8.519 -5.462) 10.832 6.578 ( -2.309 12.676 16.068) 20.596 7.185 ( 6.593 -1.809 6.482) 9.421 7.865 ( 7.715 -13.849 16.730) 23.048 9.660 ( -7.850 11.433 -0.101) 13.869 9.763 ( 5.104 -0.291 1.769) 5.410 10.399 ( -2.667 -7.160 -0.870) 7.690 11.083 ( 1.345 -3.638 0.980) 4.000 18.507 ( -30.035 22.033 8.629) 38.236 22.783 ( 27.310 -27.194 6.905) 39.154 26.437 ( -19.099 8.754 -10.253) 23.378 108.042 ( -1.958 0.446 0.321) 2.034 108.328 ( 3.888 -0.398 -0.162) 3.912 ======================= Grid point 601 (127/285) ======================= q-point: (-0.44 0.19 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -3.571 -3.273 2.219) 5.328 2.984 ( -22.657 7.658 -0.637) 23.925 4.304 ( -11.198 -5.925 -5.014) 13.625 6.721 ( 1.542 16.234 11.899) 20.187 7.280 ( 6.895 -5.225 7.516) 11.460 7.822 ( 2.125 -10.595 14.774) 18.304 9.641 ( -6.379 9.519 1.022) 11.504 9.858 ( 7.139 -7.041 2.551) 10.346 10.256 ( -3.243 -4.407 -1.355) 5.637 11.089 ( 0.849 0.641 1.611) 1.930 18.167 ( -27.565 12.343 6.400) 30.873 23.003 ( 21.615 -15.314 6.738) 27.333 26.106 ( -24.917 3.317 -9.444) 26.853 108.010 ( -1.944 0.179 0.471) 2.008 108.405 ( 4.956 -0.118 0.099) 4.959 ======================= Grid point 612 (128/285) ======================= q-point: ( 0.25 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -0.932 -0.452 3.591) 3.737 3.411 ( 10.234 17.424 -1.363) 20.253 4.406 ( 1.744 3.664 -5.194) 6.592 6.776 ( 2.067 -5.265 15.739) 16.724 7.189 ( 0.408 -2.278 6.612) 7.005 7.638 ( -8.822 -5.272 17.620) 20.398 9.716 ( -4.033 1.278 -0.114) 4.232 9.823 ( 5.702 5.293 0.927) 7.835 10.288 ( -0.317 2.873 -1.567) 3.288 11.068 ( 0.396 -3.844 1.537) 4.159 18.803 ( 20.122 26.679 8.436) 34.465 22.445 ( -17.491 -24.028 7.386) 30.624 26.518 ( 9.171 17.549 -10.918) 22.612 108.048 ( 1.200 1.794 0.368) 2.189 108.321 ( -2.295 -3.495 -0.172) 4.185 ======================= Grid point 613 (129/285) ======================= q-point: ( 0.31 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 0.428 -4.423 6.543) 7.909 3.691 ( -0.224 19.182 -1.985) 19.286 4.449 ( 3.934 -4.694 -4.934) 7.864 6.751 ( -2.707 3.798 18.426) 19.007 7.165 ( -3.300 -1.608 6.661) 7.605 7.463 ( 3.110 -14.370 17.794) 23.082 9.726 ( -1.493 8.187 -1.606) 8.476 9.946 ( -1.051 9.563 0.799) 9.654 10.295 ( 2.625 -4.729 -0.927) 5.487 11.029 ( 1.405 -6.503 0.832) 6.704 19.366 ( 3.522 37.509 9.834) 38.936 21.941 ( -1.244 -37.672 7.423) 38.416 26.783 ( 2.219 14.005 -11.822) 18.462 108.087 ( 0.732 2.106 0.254) 2.244 108.255 ( -1.229 -3.032 -0.223) 3.280 ======================= Grid point 614 (130/285) ======================= q-point: ( 0.38 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 3.083 -5.066 8.371) 10.259 3.788 ( -10.214 17.599 -2.208) 20.468 4.459 ( 5.214 -8.759 -4.724) 11.235 6.757 ( -5.761 9.834 20.742) 23.667 7.065 ( -1.975 -2.607 6.052) 6.879 7.464 ( 12.226 -15.266 16.658) 25.691 9.787 ( -3.306 9.825 -1.584) 10.487 9.959 ( -7.609 8.500 0.375) 11.414 10.309 ( 6.052 -7.450 -0.215) 9.601 10.995 ( 2.746 -6.633 0.183) 7.182 19.590 ( -24.181 37.902 10.068) 46.072 21.734 ( 24.749 -39.463 7.562) 47.191 26.879 ( -5.234 9.540 -12.067) 16.248 108.106 ( -1.160 1.800 0.169) 2.148 108.226 ( 1.414 -2.184 -0.175) 2.607 ======================= Grid point 616 (131/285) ======================= q-point: (-0.56 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 3.941 -2.984 6.896) 8.485 3.689 ( -16.565 9.879 -1.922) 19.382 4.452 ( 2.282 -6.052 -4.920) 8.126 6.734 ( -4.640 6.477 18.568) 20.205 7.099 ( 3.880 3.226 6.001) 7.841 7.542 ( 12.272 -12.781 18.068) 25.306 9.774 ( -4.674 1.703 -0.965) 5.068 9.900 ( -7.704 8.000 0.472) 11.117 10.327 ( 2.993 -6.071 -0.651) 6.800 11.003 ( 3.713 -2.527 0.445) 4.513 19.317 ( -36.220 19.386 9.241) 42.108 21.981 ( 34.669 -20.683 7.890) 41.134 26.791 ( -12.774 4.461 -11.713) 17.896 108.085 ( -2.250 0.587 0.225) 2.336 108.258 ( 3.356 -0.693 -0.183) 3.431 ======================= Grid point 630 (132/285) ======================= q-point: ( 0.31 0.31 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -1.439 -2.430 10.369) 10.747 4.024 ( 7.256 12.503 -2.734) 14.712 4.315 ( -4.481 -7.647 -3.978) 9.715 6.894 ( 4.192 9.622 20.327) 22.877 7.101 ( 4.404 -5.499 6.131) 9.339 7.205 ( -11.267 -8.795 17.159) 22.332 9.916 ( 3.412 8.713 -2.239) 9.621 10.079 ( 5.575 2.237 1.284) 6.143 10.179 ( -6.107 -5.207 -0.180) 8.028 10.921 ( -1.432 -3.104 -0.498) 3.455 20.146 ( 21.832 35.742 9.305) 42.903 21.164 ( -21.620 -35.521 8.533) 42.449 26.976 ( 2.632 4.681 -12.460) 13.568 108.132 ( 1.327 2.192 0.100) 2.564 108.196 ( -1.522 -2.516 -0.085) 2.941 ======================= Grid point 813 (133/285) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 285 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 0.000 12.320) 12.320 0.991 ( 0.000 -0.000 12.320) 12.320 1.803 ( 0.000 0.000 22.489) 22.489 6.787 ( 0.000 0.000 -5.552) 5.552 6.787 ( 0.000 -0.000 -5.552) 5.552 7.875 ( 0.000 -0.000 3.680) 3.680 7.875 ( 0.000 -0.000 3.680) 3.680 10.730 ( 0.000 -0.000 1.049) 1.049 11.348 ( 0.000 0.000 -2.131) 2.131 12.789 ( 0.000 -0.000 12.794) 12.794 12.789 ( 0.000 0.000 12.794) 12.794 23.421 ( 0.000 0.000 -2.038) 2.038 23.421 ( 0.000 -0.000 -2.038) 2.038 107.883 ( -0.000 0.000 1.455) 1.455 109.442 ( 0.000 -0.000 -0.539) 0.539 ======================= Grid point 814 (134/285) ======================= q-point: ( 0.06 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 4.476 2.584 10.817) 11.988 1.292 ( 19.340 11.166 10.808) 24.810 1.831 ( 4.191 2.420 18.900) 19.510 6.792 ( 7.239 4.179 -3.626) 9.111 6.920 ( 4.231 2.443 -5.956) 7.704 7.813 ( 0.399 0.231 4.482) 4.506 8.258 ( 24.122 13.927 0.213) 27.854 10.161 ( -41.650 -24.046 14.760) 50.307 11.015 ( -6.597 -3.809 -7.107) 10.418 12.770 ( -6.014 -3.472 12.343) 14.162 13.869 ( 63.889 36.886 -5.543) 73.980 23.438 ( 4.231 2.443 -2.046) 5.297 23.518 ( 5.545 3.202 -2.020) 6.714 107.887 ( 0.375 0.217 1.412) 1.477 109.339 ( -7.770 -4.486 1.518) 9.100 ======================= Grid point 815 (135/285) ======================= q-point: ( 0.12 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 8.984 5.187 7.020) 12.526 1.571 ( 3.125 1.804 16.566) 16.954 2.202 ( 26.621 15.370 4.922) 31.131 6.973 ( 0.339 0.196 -2.668) 2.697 7.091 ( 16.733 9.661 -1.014) 19.348 7.904 ( 6.967 4.022 2.639) 8.467 8.870 ( 23.882 13.788 1.474) 27.616 9.256 ( -31.065 -17.935 11.783) 37.757 10.927 ( -2.270 -1.311 -7.663) 8.099 12.503 ( -16.268 -9.393 12.043) 22.314 15.270 ( 51.758 29.883 -12.831) 61.127 23.615 ( 10.358 5.980 -2.635) 12.248 23.676 ( 7.495 4.327 -1.660) 8.812 107.901 ( 0.779 0.450 1.279) 1.564 109.122 ( -9.796 -5.656 3.484) 11.836 ======================= Grid point 816 (136/285) ======================= q-point: ( 0.19 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 11.635 6.717 3.035) 13.773 1.606 ( 1.488 0.859 12.592) 12.709 2.889 ( 29.139 16.823 -0.001) 33.646 6.954 ( -1.585 -0.915 2.174) 2.841 7.531 ( 19.377 11.187 2.529) 22.517 8.117 ( 10.379 5.993 0.004) 11.985 8.575 ( -22.446 -12.959 11.965) 28.547 9.445 ( 19.684 11.365 -0.640) 22.739 10.904 ( 0.615 0.355 -6.763) 6.801 12.019 ( -24.014 -13.865 11.988) 30.210 16.313 ( 36.897 21.303 -7.780) 43.310 23.860 ( 7.739 4.468 -0.527) 8.952 23.911 ( 14.121 8.153 -3.840) 16.752 107.924 ( 1.113 0.643 1.085) 1.682 108.896 ( -9.058 -5.230 3.131) 10.918 ======================= Grid point 817 (137/285) ======================= q-point: ( 0.25 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 4.056 2.341 6.378) 7.913 1.734 ( 12.247 7.071 0.036) 14.141 3.536 ( 24.819 14.329 -2.602) 28.777 6.908 ( -2.235 -1.290 6.703) 7.183 7.958 ( 14.117 8.151 5.375) 17.165 8.147 ( -12.177 -7.030 10.041) 17.277 8.372 ( 10.783 6.225 -1.823) 12.584 9.832 ( 13.219 7.632 0.661) 15.278 10.965 ( 4.484 2.589 -4.851) 7.095 11.400 ( -27.322 -15.774 11.994) 33.751 17.054 ( 26.064 15.048 -0.317) 30.098 24.038 ( 7.306 4.218 1.232) 8.525 24.262 ( 15.013 8.668 -5.527) 18.196 107.952 ( 1.281 0.740 0.879) 1.721 108.697 ( -7.678 -4.433 1.878) 9.063 ======================= Grid point 818 (138/285) ======================= q-point: ( 0.31 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 6.272 3.621 1.417) 7.380 2.014 ( 11.063 6.387 -1.763) 12.895 4.051 ( 18.452 10.653 -4.670) 21.812 6.846 ( -3.137 -1.811 10.959) 11.542 7.841 ( -8.940 -5.161 7.826) 12.954 8.313 ( 10.507 6.066 9.326) 15.302 8.614 ( 9.415 5.436 -2.994) 11.276 10.106 ( 10.598 6.118 0.434) 12.245 10.766 ( -25.148 -14.519 11.644) 31.286 11.098 ( 6.149 3.550 -2.404) 7.496 17.560 ( 16.718 9.652 5.942) 20.198 24.209 ( 7.151 4.128 2.931) 8.762 24.603 ( 13.421 7.749 -7.408) 17.177 107.983 ( 1.243 0.717 0.688) 1.591 108.534 ( -6.004 -3.467 0.720) 6.970 ======================= Grid point 819 (139/285) ======================= q-point: ( 0.38 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 6.922 3.996 -1.194) 8.081 2.247 ( 8.346 4.818 -2.543) 9.966 4.410 ( 11.932 6.889 -6.367) 15.179 6.755 ( -4.515 -2.607 15.044) 15.922 7.678 ( -5.055 -2.918 7.975) 9.883 8.489 ( 4.617 2.666 10.207) 11.515 8.810 ( 6.948 4.012 -3.771) 8.865 10.249 ( -17.700 -10.219 10.629) 23.036 10.349 ( 9.853 5.689 0.481) 11.387 11.235 ( 5.031 2.905 -0.583) 5.838 17.848 ( 7.587 4.380 10.567) 13.726 24.380 ( 7.250 4.186 4.034) 9.293 24.884 ( 10.073 5.815 -9.120) 14.780 108.009 ( 0.973 0.562 0.521) 1.239 108.414 ( -4.057 -2.342 -0.056) 4.685 ======================= Grid point 820 (140/285) ======================= q-point: ( 0.44 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 5.643 3.258 -1.923) 6.794 2.400 ( 4.381 2.529 -2.610) 5.692 4.623 ( 6.198 3.578 -7.575) 10.421 6.636 ( -5.315 -3.068 18.285) 19.287 7.592 ( -2.329 -1.345 8.174) 8.605 8.555 ( 1.474 0.851 10.292) 10.431 8.939 ( 3.881 2.241 -4.218) 6.154 9.952 ( -7.118 -4.110 9.310) 12.419 10.554 ( 6.945 4.009 0.855) 8.064 11.324 ( 2.348 1.356 0.389) 2.739 17.929 ( -0.422 -0.244 13.683) 13.692 24.547 ( 6.605 3.813 4.396) 8.803 25.073 ( 5.684 3.282 -10.325) 12.235 108.027 ( 0.440 0.254 0.401) 0.647 108.344 ( -1.859 -1.073 -0.466) 2.196 ======================= Grid point 821 (141/285) ======================= q-point: (-0.50 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 2.587 1.494 -1.691) 3.432 2.448 ( -0.361 -0.209 -2.262) 2.300 4.706 ( 0.785 0.453 -8.105) 8.155 6.516 ( -4.537 -2.620 19.503) 20.194 7.563 ( -0.133 -0.077 8.239) 8.240 8.581 ( 1.021 0.589 10.287) 10.354 8.995 ( 0.903 0.521 -4.288) 4.413 9.909 ( 3.167 1.828 8.591) 9.337 10.658 ( 1.402 0.809 0.831) 1.819 11.340 ( -1.113 -0.642 0.774) 1.500 17.850 ( -5.681 -3.280 15.237) 16.589 24.677 ( 3.998 2.308 4.164) 6.217 25.151 ( 0.867 0.501 -10.790) 10.836 108.029 ( -0.227 -0.131 0.361) 0.446 108.327 ( 0.412 0.238 -0.606) 0.770 ======================= Grid point 823 (142/285) ======================= q-point: (-0.44 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( -1.444 -0.834 -0.944) 1.917 2.382 ( -5.110 -2.950 -1.716) 6.145 4.654 ( -5.356 -3.092 -7.782) 9.940 6.429 ( -2.717 -1.569 18.310) 18.576 7.588 ( 2.318 1.338 8.014) 8.449 8.611 ( 1.540 0.889 10.454) 10.604 8.985 ( -1.736 -1.002 -4.005) 4.479 10.083 ( 11.113 6.416 8.924) 15.630 10.609 ( -5.596 -3.231 0.096) 6.462 11.274 ( -4.264 -2.462 0.774) 4.984 17.686 ( -7.690 -4.440 14.982) 17.415 24.717 ( -0.941 -0.543 3.536) 3.700 25.114 ( -3.854 -2.225 -10.439) 11.348 108.018 ( -0.700 -0.404 0.421) 0.912 108.361 ( 2.421 1.398 -0.520) 2.844 ======================= Grid point 824 (143/285) ======================= q-point: (-0.38 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -5.091 -2.939 0.538) 5.903 2.213 ( -8.950 -5.167 -1.049) 10.388 4.445 ( -12.427 -7.175 -6.577) 15.785 6.386 ( -1.010 -0.583 15.403) 15.447 7.675 ( 5.021 2.899 7.564) 9.531 8.645 ( 0.916 0.529 10.444) 10.498 8.915 ( -4.108 -2.372 -3.421) 5.848 10.394 ( -12.280 -7.090 -0.889) 14.207 10.415 ( 16.385 9.460 9.951) 21.377 11.151 ( -5.794 -3.345 0.088) 6.691 17.500 ( -7.904 -4.563 12.612) 15.568 24.621 ( -7.295 -4.212 2.654) 8.831 24.972 ( -8.025 -4.633 -9.374) 13.181 107.998 ( -0.949 -0.548 0.556) 1.229 108.439 ( 4.165 2.405 -0.146) 4.812 ======================= Grid point 825 (144/285) ======================= q-point: (-0.31 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -11.184 -6.457 -0.117) 12.915 1.995 ( -7.018 -4.052 3.351) 8.769 4.065 ( -19.537 -11.280 -4.725) 23.049 6.377 ( 0.171 0.099 11.709) 11.710 7.823 ( 7.310 4.221 7.369) 11.205 8.628 ( -3.063 -1.769 9.195) 9.852 8.793 ( -6.063 -3.500 -2.631) 7.478 10.053 ( -15.706 -9.068 -0.865) 18.156 10.841 ( 19.220 11.097 11.141) 24.833 11.015 ( -5.331 -3.078 -1.915) 6.447 17.301 ( -9.315 -5.378 7.849) 13.316 24.376 ( -13.012 -7.512 1.664) 15.117 24.741 ( -11.274 -6.509 -7.839) 15.196 107.973 ( -1.086 -0.627 0.726) 1.450 108.557 ( 5.791 3.343 0.623) 6.716 ======================= Grid point 826 (145/285) ======================= q-point: (-0.25 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -11.575 -6.683 1.428) 13.442 1.829 ( -6.628 -3.827 7.895) 10.996 3.527 ( -25.507 -14.726 -2.533) 29.561 6.393 ( 1.163 0.671 7.803) 7.917 7.998 ( 5.856 3.381 7.320) 9.965 8.483 ( -8.184 -4.725 6.269) 11.340 8.631 ( -7.542 -4.354 -1.734) 8.880 9.692 ( -13.958 -8.059 0.767) 16.135 10.913 ( -3.012 -1.739 -4.834) 5.956 11.312 ( 20.206 11.666 12.171) 26.315 17.019 ( -15.687 -9.057 0.539) 18.122 24.030 ( -15.402 -8.892 0.828) 17.804 24.447 ( -13.292 -7.674 -6.154) 16.536 107.947 ( -1.122 -0.648 0.910) 1.583 108.713 ( 7.336 4.236 1.801) 8.660 ======================= Grid point 827 (146/285) ======================= q-point: (-0.19 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -10.364 -5.983 3.921) 12.593 1.693 ( -4.724 -2.727 13.477) 14.539 2.874 ( -29.027 -16.758 0.111) 33.517 6.435 ( 2.463 1.422 3.941) 4.860 7.894 ( -15.734 -9.084 0.736) 18.183 8.435 ( 4.637 2.677 9.788) 11.157 8.440 ( -8.497 -4.906 -0.752) 9.840 9.425 ( -7.061 -4.077 2.081) 8.415 10.880 ( 0.243 0.140 -7.107) 7.113 11.788 ( 19.681 11.363 12.887) 26.125 16.491 ( -30.394 -17.548 -8.463) 36.102 23.688 ( -12.566 -7.255 0.343) 14.514 24.123 ( -13.764 -7.947 -4.602) 16.547 107.921 ( -1.011 -0.584 1.102) 1.605 108.904 ( 8.754 5.054 3.086) 10.569 ======================= Grid point 828 (147/285) ======================= q-point: (-0.12 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -8.048 -4.647 7.299) 11.817 1.583 ( -6.106 -3.525 16.664) 18.094 2.200 ( -25.582 -14.770 5.347) 30.019 6.513 ( 4.217 2.435 0.270) 4.877 7.446 ( -19.385 -11.192 -3.540) 22.662 8.234 ( -8.729 -5.040 0.417) 10.088 8.406 ( -10.610 -6.126 5.944) 13.617 9.526 ( 18.379 10.611 9.079) 23.083 10.917 ( 2.700 1.559 -8.015) 8.600 12.231 ( 17.301 9.989 13.218) 23.954 15.513 ( -52.806 -30.488 -14.300) 62.630 23.464 ( -6.071 -3.505 -0.208) 7.014 23.810 ( -12.301 -7.102 -3.363) 14.597 107.900 ( -0.740 -0.427 1.284) 1.542 109.125 ( 9.622 5.555 3.468) 11.639 ======================= Grid point 829 (148/285) ======================= q-point: (-0.06 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -4.891 -2.824 10.678) 12.080 1.269 ( -18.925 -10.926 11.001) 24.466 1.838 ( -4.833 -2.790 18.918) 19.724 6.635 ( 5.960 3.441 -3.031) 7.521 7.041 ( -14.158 -8.174 -5.715) 17.318 8.034 ( -7.854 -4.534 1.926) 9.271 8.039 ( -15.813 -9.129 2.663) 18.452 10.222 ( 36.048 20.812 13.742) 43.834 11.016 ( 7.183 4.147 -7.165) 10.960 12.587 ( 12.284 7.092 13.155) 19.346 14.024 ( -69.270 -39.993 -6.191) 80.226 23.392 ( -0.495 -0.286 -1.305) 1.425 23.558 ( -8.565 -4.945 -2.501) 10.201 107.887 ( -0.370 -0.213 1.413) 1.476 109.340 ( 7.721 4.458 1.515) 9.044 ======================= Grid point 831 (149/285) ======================= q-point: ( 0.06 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 5.049 10.746 8.170) 14.412 1.530 ( 4.991 7.942 15.457) 18.081 2.034 ( 11.323 20.027 8.452) 24.510 6.717 ( 15.246 -5.505 -1.958) 16.327 7.176 ( -4.641 16.601 -2.796) 17.463 7.989 ( -4.616 13.240 2.658) 14.271 8.570 ( 24.360 14.716 0.878) 28.473 9.568 ( -24.719 -26.370 12.842) 38.358 10.939 ( -1.535 -3.276 -7.911) 8.699 12.463 ( 0.870 -20.425 12.681) 24.057 15.050 ( 24.970 62.603 -13.308) 68.700 23.458 ( 5.431 1.609 -0.704) 5.708 23.715 ( 4.356 13.813 -3.168) 14.826 107.896 ( 0.392 0.655 1.324) 1.529 109.185 ( -5.624 -9.576 3.207) 11.559 ======================= Grid point 832 (150/285) ======================= q-point: ( 0.12 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 6.209 16.225 4.799) 18.024 1.603 ( 0.513 1.938 14.710) 14.846 2.597 ( 23.628 21.964 1.095) 32.279 6.964 ( 11.399 -1.029 -1.345) 11.524 7.269 ( 4.624 8.806 3.907) 10.686 8.101 ( 1.558 9.317 2.148) 9.687 8.891 ( -16.227 -5.723 11.392) 20.636 9.201 ( 16.307 10.567 -1.808) 19.516 10.894 ( -0.422 -1.772 -7.331) 7.554 12.149 ( -11.136 -22.335 12.371) 27.855 16.049 ( 26.807 40.399 -10.672) 49.644 23.589 ( 8.984 -2.077 0.223) 9.223 23.995 ( 7.110 20.123 -4.372) 21.785 107.914 ( 0.777 0.860 1.161) 1.640 108.975 ( -7.205 -8.104 3.433) 11.375 ======================= Grid point 833 (151/285) ======================= q-point: ( 0.19 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 1.916 2.945 9.001) 9.663 1.726 ( 5.784 19.128 1.801) 20.065 3.241 ( 24.995 17.015 -1.880) 30.295 7.022 ( -5.383 6.838 3.578) 9.409 7.576 ( 23.337 -3.894 6.286) 24.480 8.100 ( -3.789 -8.722 5.891) 11.186 8.680 ( -11.259 21.461 2.688) 24.384 9.630 ( 17.417 6.413 0.513) 18.567 10.894 ( 2.375 -2.239 -5.822) 6.675 11.646 ( -19.281 -20.047 12.168) 30.360 16.834 ( 22.720 27.400 -3.556) 35.772 23.721 ( 11.730 -8.402 1.322) 14.489 24.360 ( 6.897 25.519 -5.462) 26.993 107.940 ( 1.049 0.991 0.965) 1.736 108.773 ( -6.962 -6.490 2.391) 9.814 ======================= Grid point 834 (152/285) ======================= q-point: ( 0.25 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 4.456 4.004 3.545) 6.961 2.020 ( 4.549 19.712 -0.542) 20.238 3.806 ( 21.365 11.868 -3.934) 24.755 6.971 ( -7.834 6.794 8.512) 13.416 7.816 ( 4.911 -17.283 8.101) 19.709 8.018 ( 11.815 0.900 6.431) 13.482 8.801 ( -5.122 24.082 0.217) 24.621 9.946 ( 13.025 3.702 0.648) 13.557 10.828 ( -5.506 -18.666 2.237) 19.589 11.196 ( -10.655 -0.431 5.942) 12.207 17.428 ( 16.225 20.846 3.118) 26.600 23.834 ( 14.639 -15.175 2.387) 21.220 24.743 ( 4.477 28.466 -6.544) 29.549 107.971 ( 1.131 1.038 0.773) 1.719 108.598 ( -5.964 -5.051 1.166) 7.902 ======================= Grid point 835 (153/285) ======================= q-point: ( 0.31 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 6.252 4.030 0.021) 7.438 2.281 ( 2.282 18.693 -1.847) 18.922 4.234 ( 15.670 7.182 -5.611) 18.128 6.885 ( -8.637 5.002 12.979) 16.373 7.666 ( -1.466 -10.835 7.500) 13.259 8.281 ( 14.561 -2.974 8.629) 17.185 8.938 ( -4.459 18.636 -0.760) 19.177 10.169 ( 7.965 -3.297 1.943) 8.836 10.415 ( -10.714 -13.444 7.235) 18.651 11.208 ( 2.387 4.848 0.436) 5.422 17.834 ( 7.319 17.169 8.270) 20.414 23.936 ( 18.163 -21.419 3.037) 28.247 25.088 ( 0.542 29.344 -7.622) 30.322 108.000 ( 0.978 1.010 0.597) 1.528 108.459 ( -4.469 -3.712 0.244) 5.814 ======================= Grid point 836 (154/285) ======================= q-point: ( 0.38 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 6.467 2.834 -1.313) 7.182 2.475 ( -1.060 16.665 -2.309) 16.857 4.513 ( 9.899 3.154 -6.916) 12.481 6.769 ( -9.119 3.488 16.933) 19.546 7.559 ( 0.109 -7.908 7.511) 10.908 8.450 ( 8.507 -3.676 10.522) 14.021 9.028 ( -3.879 13.653 -2.428) 14.399 9.969 ( -5.904 -14.303 7.866) 17.358 10.463 ( 7.871 3.975 0.877) 8.861 11.296 ( 2.796 2.065 0.741) 3.554 18.038 ( -2.616 14.483 11.969) 18.970 24.043 ( 21.469 -26.463 3.054) 34.214 25.354 ( -4.388 28.703 -8.461) 30.244 108.024 ( 0.540 0.887 0.451) 1.132 108.365 ( -2.553 -2.423 -0.297) 3.532 ======================= Grid point 837 (155/285) ======================= q-point: ( 0.44 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 4.840 0.629 -1.290) 5.048 2.578 ( -5.343 14.149 -2.227) 15.287 4.657 ( 4.711 -0.339 -7.700) 9.034 6.643 ( -8.772 3.420 19.306) 21.479 7.505 ( 2.121 -6.506 7.617) 10.239 8.524 ( 4.400 -3.317 11.513) 12.764 9.084 ( -3.941 10.644 -3.516) 11.882 9.826 ( 2.277 -6.915 7.086) 10.160 10.609 ( 4.917 0.748 0.812) 5.040 11.336 ( 0.776 -0.792 1.107) 1.567 18.050 ( -10.896 12.305 14.229) 21.740 24.149 ( 22.743 -29.940 2.585) 37.687 25.514 ( -9.843 26.754 -8.843) 29.847 108.036 ( -0.177 0.612 0.366) 0.735 108.321 ( -0.312 -1.142 -0.540) 1.301 ======================= Grid point 838 (156/285) ======================= q-point: (-0.50 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 1.627 -2.069 -0.721) 2.729 2.573 ( -10.111 11.668 -1.888) 15.554 4.673 ( -0.733 -3.713 -7.816) 8.684 6.539 ( -7.329 4.602 19.216) 21.075 7.503 ( 4.502 -4.996 7.598) 10.147 8.552 ( 2.915 -3.641 11.412) 12.328 9.107 ( -5.336 9.927 -3.395) 11.770 9.899 ( 10.771 -2.243 7.196) 13.147 10.635 ( -0.886 -3.122 0.341) 3.263 11.305 ( -2.021 -2.986 1.307) 3.835 17.927 ( -15.490 10.688 14.855) 23.976 24.223 ( 20.692 -31.700 2.000) 37.908 25.548 ( -15.392 23.448 -8.740) 29.378 108.031 ( -0.833 0.257 0.377) 0.950 108.330 ( 1.877 0.052 -0.566) 1.962 ======================= Grid point 839 (157/285) ======================= q-point: (-0.44 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -2.211 -4.468 0.229) 4.990 2.461 ( -14.564 9.595 -1.403) 17.497 4.546 ( -7.342 -7.293 -7.144) 12.575 6.481 ( -5.580 6.456 16.971) 18.996 7.565 ( 7.027 -2.888 7.313) 10.545 8.547 ( 2.203 -6.942 10.384) 12.684 9.102 ( -7.290 11.413 -2.085) 13.702 10.143 ( 17.511 -0.443 8.128) 19.310 10.508 ( -7.710 -6.501 -0.717) 10.110 11.213 ( -4.223 -3.256 1.377) 5.508 17.741 ( -16.542 9.228 13.580) 23.307 24.222 ( 15.523 -31.482 1.636) 35.139 25.445 ( -20.566 18.807 -8.331) 29.087 108.014 ( -1.161 -0.015 0.479) 1.256 108.386 ( 3.754 1.007 -0.367) 3.904 ======================= Grid point 840 (158/285) ======================= q-point: (-0.38 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -5.344 -5.666 1.919) 8.021 2.261 ( -17.707 7.947 -0.567) 19.417 4.257 ( -14.734 -10.752 -5.745) 19.123 6.470 ( -4.576 8.736 13.507) 16.724 7.693 ( 9.329 -0.780 6.934) 11.650 8.470 ( 0.584 -13.650 8.411) 16.044 9.087 ( -9.515 14.544 -0.077) 17.380 10.207 ( -12.315 -10.781 -0.439) 16.373 10.519 ( 20.537 0.429 7.391) 21.831 11.108 ( -4.694 -0.232 1.460) 4.921 17.533 ( -16.304 6.818 10.168) 20.388 24.126 ( 8.514 -28.817 1.619) 30.092 25.206 ( -24.581 13.233 -7.830) 28.994 107.990 ( -1.298 -0.192 0.632) 1.456 108.482 ( 5.485 1.725 0.157) 5.752 ======================= Grid point 841 (159/285) ======================= q-point: (-0.31 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -7.277 -4.700 4.517) 9.770 2.009 ( -18.252 6.004 1.344) 19.261 3.807 ( -21.803 -13.084 -3.927) 25.729 6.492 ( -4.454 11.160 9.606) 15.384 7.876 ( 10.904 1.033 7.031) 13.015 8.280 ( -1.838 -21.102 6.178) 22.064 9.043 ( -14.264 16.742 0.524) 22.001 9.837 ( -14.319 -12.131 -0.075) 18.767 10.836 ( 11.600 -5.296 -0.010) 12.752 11.132 ( 8.145 8.749 8.287) 14.545 17.280 ( -18.324 2.163 4.451) 18.981 23.943 ( 1.327 -23.111 1.758) 23.216 24.856 ( -26.181 7.411 -7.219) 28.151 107.964 ( -1.348 -0.284 0.804) 1.595 108.615 ( 7.203 2.207 1.089) 7.611 ======================= Grid point 842 (160/285) ======================= q-point: (-0.25 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -13.565 1.951 4.556) 14.442 1.768 ( -10.312 -0.639 8.085) 13.119 3.229 ( -27.589 -12.991 -1.826) 30.549 6.539 ( -4.443 13.491 5.642) 15.283 7.948 ( -8.000 -17.619 4.063) 19.772 8.114 ( 13.106 -6.520 7.137) 16.286 8.906 ( -19.223 15.768 0.049) 24.863 9.494 ( -10.020 -11.075 1.736) 15.035 10.867 ( 0.953 -1.843 -6.045) 6.391 11.529 ( 21.209 9.072 12.645) 26.306 16.879 ( -26.664 -5.208 -3.366) 27.375 23.721 ( -3.943 -14.184 1.632) 14.812 24.449 ( -24.458 2.068 -6.220) 25.321 107.938 ( -1.295 -0.278 0.984) 1.650 108.783 ( 8.916 2.355 2.342) 9.515 ======================= Grid point 843 (161/285) ======================= q-point: (-0.19 0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -16.105 2.969 5.160) 17.170 1.636 ( -3.724 -2.632 15.060) 15.736 2.589 ( -30.623 -8.800 1.169) 31.884 6.614 ( -3.881 15.471 1.705) 16.041 7.559 ( -11.580 -19.863 0.573) 22.999 8.203 ( -0.683 -6.609 4.167) 7.842 8.765 ( -13.910 15.281 4.533) 21.155 9.294 ( 3.052 -9.208 3.239) 10.228 10.884 ( 1.969 0.365 -7.550) 7.811 12.009 ( 21.053 10.045 12.951) 26.680 16.169 ( -44.070 -12.671 -11.284) 47.224 23.540 ( -5.398 -3.852 0.855) 6.686 24.050 ( -20.050 -1.833 -4.757) 20.688 107.914 ( -1.097 -0.170 1.167) 1.611 108.978 ( 10.515 1.869 3.415) 11.212 ======================= Grid point 848 (162/285) ======================= q-point: ( 0.12 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.479 4.474 10.040) 11.002 1.804 ( 10.143 18.249 3.611) 21.188 3.079 ( 14.652 24.491 -1.871) 28.600 6.907 ( 20.460 -4.031 2.626) 21.018 7.514 ( -11.795 14.308 6.601) 19.684 8.094 ( -4.489 -7.877 6.428) 11.114 9.043 ( -1.707 17.795 1.045) 17.907 9.385 ( 13.165 6.724 1.321) 14.841 10.853 ( -0.733 -2.539 -6.409) 6.932 11.668 ( -8.904 -22.978 12.707) 27.726 16.800 ( 16.016 31.570 -5.024) 35.755 23.566 ( -0.055 -0.093 2.501) 2.503 24.453 ( 11.376 23.856 -6.539) 27.226 107.935 ( 0.758 1.167 1.005) 1.716 108.805 ( -5.035 -8.204 2.556) 9.960 ======================= Grid point 849 (163/285) ======================= q-point: ( 0.19 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 1.742 5.078 5.412) 7.623 2.168 ( 6.477 22.583 1.185) 23.524 3.584 ( 17.740 16.338 -3.869) 24.426 7.163 ( 5.044 3.777 3.366) 7.144 7.479 ( 2.347 -3.030 11.764) 12.372 7.958 ( -1.263 -3.632 6.553) 7.598 9.173 ( -7.470 24.087 0.364) 25.221 9.714 ( 16.488 2.122 0.897) 16.649 10.747 ( -5.090 -13.347 -2.043) 14.430 11.311 ( -7.833 -10.306 9.546) 16.084 17.385 ( 16.439 25.603 1.116) 30.447 23.540 ( 2.652 -9.122 3.922) 10.277 24.908 ( 9.626 27.133 -7.812) 29.831 107.964 ( 0.983 1.246 0.831) 1.791 108.638 ( -5.113 -6.457 1.422) 8.358 ======================= Grid point 850 (164/285) ======================= q-point: ( 0.25 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 3.840 4.742 1.685) 6.330 2.486 ( 1.940 24.318 -0.516) 24.400 4.023 ( 16.376 9.226 -5.193) 19.500 7.147 ( -11.430 9.001 9.752) 17.515 7.489 ( 7.050 -14.214 8.422) 17.963 8.031 ( 9.711 0.587 9.457) 13.568 9.262 ( -8.233 20.128 0.535) 21.753 9.980 ( 10.967 -1.075 1.156) 11.080 10.412 ( -8.778 -17.744 3.516) 20.106 11.220 ( 0.370 0.595 3.534) 3.602 17.894 ( 11.429 24.339 5.995) 27.549 23.482 ( 7.310 -18.825 4.827) 20.763 25.333 ( 5.791 28.058 -8.831) 29.980 107.995 ( 1.006 1.297 0.662) 1.769 108.494 ( -4.383 -4.915 0.482) 6.603 ======================= Grid point 851 (165/285) ======================= q-point: ( 0.31 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 5.148 3.095 0.041) 6.007 2.731 ( -2.422 23.881 -1.499) 24.050 4.345 ( 12.388 3.630 -6.175) 14.310 7.010 ( -11.573 5.759 14.974) 19.782 7.447 ( 2.261 -9.255 6.661) 11.624 8.220 ( 11.525 -3.632 12.780) 17.589 9.300 ( -8.086 16.183 -0.431) 18.096 9.913 ( -5.187 -14.021 4.498) 15.611 10.346 ( 8.042 0.733 0.454) 8.088 11.259 ( 2.698 -0.283 2.018) 3.382 18.268 ( 1.480 25.003 9.701) 26.860 23.429 ( 13.892 -27.561 5.022) 31.270 25.678 ( 0.894 27.144 -9.692) 28.836 108.024 ( 0.756 1.329 0.506) 1.610 108.384 ( -3.048 -3.578 -0.111) 4.701 ======================= Grid point 852 (166/285) ======================= q-point: ( 0.38 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 5.074 0.539 0.066) 5.103 2.885 ( -6.848 22.082 -1.808) 23.190 4.539 ( 7.752 -0.685 -6.852) 10.369 6.870 ( -10.450 5.587 18.392) 21.879 7.391 ( 1.483 -7.575 6.555) 10.126 8.348 ( 9.090 -6.863 15.091) 18.907 9.319 ( -6.947 14.084 -1.786) 15.806 9.737 ( -1.510 -6.737 3.249) 7.630 10.499 ( 7.450 -0.637 0.424) 7.489 11.289 ( 2.372 -3.042 1.701) 4.216 18.447 ( -10.364 25.271 12.319) 29.963 23.421 ( 20.577 -33.427 4.636) 39.525 25.913 ( -4.668 24.750 -10.282) 27.204 108.046 ( 0.116 1.262 0.385) 1.325 108.315 ( -1.147 -2.386 -0.402) 2.677 ======================= Grid point 853 (167/285) ======================= q-point: ( 0.44 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 3.382 -2.170 0.661) 4.073 2.937 ( -11.454 19.679 -1.718) 22.835 4.610 ( 3.065 -4.157 -7.160) 8.828 6.758 ( -9.491 7.285 19.519) 22.894 7.360 ( 3.757 -6.876 6.637) 10.269 8.413 ( 6.845 -7.615 15.570) 18.635 9.345 ( -6.599 14.107 -2.311) 15.744 9.719 ( 4.672 -2.661 2.965) 6.140 10.576 ( 3.474 -3.921 0.235) 5.244 11.275 ( 0.771 -5.248 1.717) 5.575 18.428 ( -19.667 23.875 13.599) 33.790 23.470 ( 24.175 -35.271 4.124) 42.959 26.014 ( -10.640 21.088 -10.486) 25.843 108.052 ( -0.803 0.937 0.344) 1.281 108.297 ( 1.126 -1.202 -0.496) 1.720 ======================= Grid point 855 (168/285) ======================= q-point: (-0.50 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 0.313 -4.282 1.090) 4.429 2.882 ( -15.999 17.103 -1.429) 23.463 4.558 ( -2.496 -7.224 -7.030) 10.384 6.689 ( -7.756 9.495 18.102) 21.863 7.392 ( 6.886 -5.103 6.660) 10.855 8.429 ( 3.592 -8.217 14.460) 17.015 9.367 ( -7.347 14.439 -1.659) 16.285 9.845 ( 12.323 -2.561 4.262) 13.289 10.531 ( -2.520 -6.818 -0.652) 7.299 11.216 ( -0.861 -5.276 2.086) 5.738 18.262 ( -24.021 20.761 13.236) 34.398 23.541 ( 23.018 -33.317 3.869) 40.680 25.963 ( -16.711 16.399 -10.300) 25.579 108.039 ( -1.383 0.504 0.404) 1.526 108.328 ( 3.133 -0.174 -0.443) 3.169 ======================= Grid point 856 (169/285) ======================= q-point: (-0.44 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -3.079 -5.328 1.594) 6.357 2.723 ( -19.854 14.340 -0.873) 24.507 4.367 ( -9.367 -9.664 -6.356) 14.883 6.682 ( -5.839 12.619 15.034) 20.478 7.495 ( 9.445 -3.523 6.412) 11.947 8.357 ( -0.910 -10.939 12.381) 16.546 9.386 ( -7.320 14.930 -0.138) 16.628 10.079 ( 16.132 -5.631 5.802) 18.045 10.354 ( -6.633 -7.916 -1.926) 10.506 11.153 ( -1.500 -2.132 2.848) 3.861 18.018 ( -24.472 16.106 11.094) 31.326 23.592 ( 18.025 -28.256 3.919) 33.744 25.756 ( -22.342 11.121 -9.816) 26.818 108.016 ( -1.550 0.198 0.532) 1.651 108.401 ( 4.816 0.481 -0.173) 4.843 ======================= Grid point 857 (170/285) ======================= q-point: (-0.38 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -5.336 -5.140 3.010) 7.997 2.477 ( -22.216 10.959 0.168) 24.773 4.031 ( -16.686 -10.162 -5.255) 20.231 6.734 ( -5.362 16.409 11.181) 20.568 7.647 ( 11.662 -4.221 6.253) 13.890 8.172 ( -5.105 -13.915 10.128) 17.951 9.411 ( -8.095 15.926 0.987) 17.892 9.953 ( -13.111 -13.826 -0.163) 19.055 10.471 ( 20.147 -3.717 2.803) 20.678 11.137 ( 0.286 2.571 4.720) 5.382 17.722 ( -24.146 9.935 7.164) 27.075 23.601 ( 11.262 -20.530 4.017) 23.758 25.405 ( -26.599 5.887 -9.107) 28.725 107.989 ( -1.572 0.032 0.685) 1.715 108.508 ( 6.450 0.750 0.427) 6.508 ======================= Grid point 858 (171/285) ======================= q-point: (-0.31 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -5.544 -3.839 5.965) 9.003 2.164 ( -22.616 6.107 1.730) 23.490 3.581 ( -23.375 -7.031 -3.867) 24.714 6.818 ( -6.198 19.566 7.028) 21.694 7.760 ( 6.437 -17.473 7.509) 20.078 7.964 ( -0.653 -3.316 7.249) 7.998 9.383 ( -16.377 13.956 -0.848) 21.534 9.556 ( -11.010 -13.540 1.734) 17.537 10.749 ( 12.052 -2.470 -2.677) 12.591 11.274 ( 12.720 4.778 10.263) 17.028 17.342 ( -26.799 2.935 1.577) 27.005 23.580 ( 4.789 -10.647 3.707) 12.249 24.949 ( -28.244 1.334 -8.086) 29.409 107.961 ( -1.527 -0.008 0.843) 1.744 108.645 ( 8.092 0.573 1.392) 8.231 ======================= Grid point 866 (172/285) ======================= q-point: ( 0.19 0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 0.606 6.041 2.924) 6.739 2.612 ( 11.787 19.996 0.478) 23.216 3.909 ( 8.567 15.105 -5.250) 18.142 7.108 ( 17.658 -6.759 8.015) 20.536 7.477 ( -14.444 -0.200 8.840) 16.936 7.980 ( -0.578 5.710 10.471) 11.941 9.599 ( -5.993 13.481 1.946) 14.881 9.757 ( 13.232 5.430 -0.446) 14.310 10.410 ( -11.281 -16.413 1.379) 19.963 11.193 ( 0.959 -3.152 5.399) 6.325 17.880 ( 18.166 22.706 5.359) 29.569 23.346 ( -9.316 -9.837 5.519) 14.630 25.446 ( 12.050 24.609 -9.576) 29.026 107.991 ( 0.975 1.396 0.696) 1.840 108.512 ( -3.711 -5.722 0.553) 6.842 ======================= Grid point 867 (173/285) ======================= q-point: ( 0.25 0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 2.112 4.044 1.464) 4.792 2.975 ( 4.213 22.515 -0.690) 22.916 4.185 ( 9.735 6.606 -5.857) 13.142 7.209 ( -2.638 -8.267 12.695) 15.377 7.320 ( 0.500 2.296 6.136) 6.571 8.047 ( 3.708 0.901 15.657) 16.115 9.610 ( -8.517 13.139 1.100) 15.697 9.865 ( -1.260 -8.143 2.646) 8.654 10.217 ( 4.249 -1.683 -1.330) 4.759 11.195 ( 2.129 -3.061 3.250) 4.946 18.422 ( 13.109 26.936 8.156) 31.047 23.065 ( -3.396 -21.710 6.626) 22.951 25.868 ( 7.244 23.497 -10.785) 26.849 108.024 ( 0.984 1.508 0.548) 1.882 108.399 ( -3.147 -4.357 -0.002) 5.375 ======================= Grid point 868 (174/285) ======================= q-point: ( 0.31 0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 3.121 1.146 1.777) 3.769 3.220 ( -2.995 22.995 -1.454) 23.234 4.383 ( 8.509 -0.014 -6.052) 10.442 7.065 ( -6.286 -0.512 15.066) 16.333 7.332 ( -0.925 -1.929 6.370) 6.719 8.111 ( 6.960 -7.136 20.279) 22.597 9.568 ( -6.870 7.761 -0.219) 10.367 9.769 ( -4.191 3.011 0.224) 5.166 10.342 ( 8.095 -1.617 -0.605) 8.277 11.195 ( 2.732 -5.705 2.051) 6.649 18.857 ( 0.412 32.128 10.347) 33.755 22.811 ( 7.175 -32.466 6.850) 33.947 26.177 ( 1.609 20.973 -11.700) 24.070 108.055 ( 0.639 1.652 0.405) 1.817 108.314 ( -1.933 -3.274 -0.271) 3.812 ======================= Grid point 869 (175/285) ======================= q-point: ( 0.38 0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 3.201 -1.648 2.835) 4.583 3.341 ( -9.037 21.549 -1.699) 23.429 4.486 ( 5.649 -4.429 -6.130) 9.439 6.980 ( -6.456 5.205 17.542) 19.404 7.268 ( -1.306 -4.390 6.287) 7.778 8.161 ( 9.475 -10.952 21.615) 26.018 9.566 ( -3.013 8.991 -1.326) 9.574 9.747 ( -5.584 8.127 -0.998) 9.911 10.438 ( 6.393 -5.064 -0.065) 8.156 11.173 ( 2.713 -7.896 1.398) 8.465 19.062 ( -16.044 33.991 11.887) 39.422 22.686 ( 19.858 -37.828 6.468) 43.210 26.348 ( -4.606 17.321 -12.207) 21.685 108.076 ( -0.343 1.594 0.309) 1.659 108.267 ( 0.089 -2.297 -0.358) 2.327 ======================= Grid point 870 (176/285) ======================= q-point: (-0.56 0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 1.895 -3.428 3.220) 5.071 3.341 ( -14.176 18.641 -1.592) 23.473 4.492 ( 1.601 -7.081 -6.213) 9.555 6.925 ( -7.741 8.549 17.917) 21.308 7.243 ( 4.016 -4.101 6.089) 8.368 8.218 ( 9.005 -10.892 21.010) 25.320 9.627 ( -2.915 11.724 -0.923) 12.116 9.732 ( -2.656 4.415 -0.742) 5.205 10.458 ( 2.529 -7.084 -0.515) 7.540 11.136 ( 2.350 -7.485 1.486) 7.985 18.989 ( -27.830 29.236 12.222) 42.174 22.739 ( 27.334 -34.564 6.173) 44.496 26.363 ( -11.173 12.787 -12.222) 20.921 108.072 ( -1.481 1.016 0.318) 1.824 108.272 ( 2.388 -1.131 -0.373) 2.669 ======================= Grid point 871 (177/285) ======================= q-point: (-0.50 0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( -0.815 -4.001 2.629) 4.857 3.219 ( -18.558 14.190 -1.200) 23.392 4.394 ( -3.957 -7.915 -6.207) 10.809 6.903 ( -5.000 10.487 15.677) 19.513 7.316 ( 6.882 -1.896 6.247) 9.485 8.230 ( 3.901 -10.454 18.987) 22.023 9.660 ( -7.361 13.026 0.071) 14.962 9.795 ( 8.677 -2.628 1.339) 9.164 10.371 ( -3.589 -8.220 -1.843) 9.157 11.117 ( 2.176 -3.400 2.412) 4.703 18.709 ( -31.334 20.415 11.106) 39.012 22.918 ( 26.466 -25.395 6.196) 37.199 26.212 ( -17.677 7.725 -11.751) 22.589 108.049 ( -1.823 0.474 0.422) 1.930 108.323 ( 4.016 -0.316 -0.303) 4.040 ======================= Grid point 872 (178/285) ======================= q-point: (-0.44 0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -3.807 -3.610 2.131) 5.662 2.973 ( -21.745 7.833 -0.457) 23.117 4.192 ( -10.661 -5.783 -5.936) 13.503 6.971 ( -2.059 14.677 12.475) 19.372 7.421 ( 7.707 -4.131 6.328) 10.795 8.133 ( -2.907 -9.507 15.377) 18.311 9.666 ( -5.650 10.693 1.414) 12.176 9.916 ( 6.484 -9.721 3.200) 12.115 10.217 ( -0.462 -4.363 -2.550) 5.075 11.142 ( 1.597 1.235 3.693) 4.208 18.322 ( -30.105 11.405 8.748) 33.361 23.135 ( 20.523 -14.288 6.147) 25.751 25.898 ( -23.409 2.642 -10.860) 25.940 108.020 ( -1.792 0.213 0.559) 1.889 108.405 ( 5.402 -0.077 -0.027) 5.403 ======================= Grid point 883 (179/285) ======================= q-point: ( 0.25 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( -0.212 2.160 2.899) 3.622 3.384 ( 9.717 16.826 -1.206) 19.468 4.293 ( 1.915 3.884 -5.829) 7.261 7.067 ( 2.682 -4.005 12.705) 13.588 7.324 ( 0.520 -2.758 6.462) 7.045 8.052 ( -5.956 -0.964 22.846) 23.630 9.714 ( -6.375 -0.756 -0.083) 6.420 9.844 ( 5.452 5.030 1.151) 7.507 10.247 ( 0.423 3.187 -2.550) 4.104 11.106 ( -0.077 -5.018 2.302) 5.521 18.989 ( 20.994 27.714 9.692) 36.094 22.599 ( -17.177 -23.235 7.623) 29.883 26.281 ( 8.410 16.458 -12.271) 22.185 108.056 ( 1.135 1.651 0.420) 2.047 108.317 ( -2.378 -3.590 -0.230) 4.312 ======================= Grid point 884 (180/285) ======================= q-point: ( 0.31 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 0.912 -0.592 4.718) 4.842 3.651 ( -0.437 18.553 -1.889) 18.654 4.344 ( 3.898 -3.765 -5.286) 7.571 7.060 ( -0.304 1.556 12.000) 12.104 7.302 ( -2.142 -2.313 6.708) 7.412 7.938 ( 0.667 -9.030 28.420) 29.828 9.685 ( -1.791 6.948 -2.745) 7.683 9.956 ( -2.452 10.428 0.085) 10.713 10.275 ( 4.054 -4.777 -1.002) 6.345 11.046 ( 1.113 -8.036 0.821) 8.154 19.573 ( 4.690 37.178 10.438) 38.900 22.102 ( -1.954 -36.399 8.218) 37.366 26.527 ( 2.109 12.970 -13.206) 18.630 108.092 ( 0.678 1.959 0.277) 2.091 108.250 ( -1.255 -2.927 -0.245) 3.194 ======================= Grid point 885 (181/285) ======================= q-point: ( 0.38 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 1.597 -2.038 5.827) 6.376 3.743 ( -9.773 16.950 -2.152) 19.683 4.360 ( 4.536 -7.636 -5.002) 10.194 7.102 ( -0.891 6.960 12.784) 14.583 7.196 ( -4.510 -3.022 7.054) 8.901 7.926 ( 9.122 -10.974 28.600) 31.962 9.740 ( -2.429 8.575 -3.367) 9.527 9.960 ( -8.079 9.703 -0.372) 12.631 10.305 ( 5.898 -7.264 -0.181) 9.358 10.998 ( 3.316 -7.973 0.097) 8.636 19.805 ( -23.718 36.792 11.006) 45.137 21.894 ( 24.001 -37.935 8.085) 45.612 26.616 ( -4.715 8.712 -13.541) 16.778 108.110 ( -1.108 1.688 0.205) 2.030 108.222 ( 1.342 -2.030 -0.218) 2.443 ======================= Grid point 887 (182/285) ======================= q-point: (-0.56 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 0.768 -2.039 4.953) 5.411 3.651 ( -15.840 9.634 -1.815) 18.628 4.347 ( 1.483 -5.525 -5.355) 7.836 7.059 ( -4.863 2.437 13.151) 14.231 7.231 ( 3.785 4.198 6.917) 8.933 8.000 ( 9.618 -9.039 26.824) 29.895 9.739 ( -2.731 0.639 -2.793) 3.958 9.912 ( -7.778 9.308 0.624) 12.146 10.307 ( 1.966 -6.892 -1.370) 7.297 11.017 ( 5.114 -2.773 0.854) 5.880 19.521 ( -36.635 18.487 10.697) 42.406 22.144 ( 33.970 -19.611 7.979) 40.027 26.535 ( -11.757 3.948 -13.218) 18.125 108.090 ( -2.101 0.578 0.283) 2.198 108.253 ( 3.289 -0.643 -0.255) 3.361 ======================= Grid point 901 (183/285) ======================= q-point: ( 0.31 0.31 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -0.478 -0.641 7.110) 7.155 3.968 ( 6.721 11.634 -2.726) 13.709 4.232 ( -3.868 -6.628 -4.164) 8.731 7.143 ( 0.965 5.622 7.845) 9.700 7.230 ( 1.218 -4.127 6.516) 7.808 7.776 ( -4.464 -5.574 34.946) 35.668 9.846 ( 2.733 6.740 -4.951) 8.798 10.105 ( 6.021 2.317 1.254) 6.572 10.176 ( -5.720 -2.845 -0.160) 6.390 10.907 ( -1.955 -4.161 -0.855) 4.676 20.345 ( 21.677 35.330 10.145) 42.674 21.345 ( -21.276 -34.802 9.168) 41.808 26.705 ( 2.404 4.304 -14.012) 14.854 108.134 ( 1.245 2.039 0.116) 2.392 108.194 ( -1.444 -2.367 -0.105) 2.774 ======================= Grid point 1084 (184/285) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 285 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.000 0.000 7.839) 7.839 1.193 ( 0.000 0.000 7.839) 7.839 2.172 ( -0.000 0.000 14.321) 14.321 6.692 ( 0.000 -0.000 -3.818) 3.818 6.692 ( -0.000 -0.000 -3.818) 3.818 7.936 ( 0.000 -0.000 2.339) 2.339 7.936 ( 0.000 -0.000 2.339) 2.339 10.748 ( 0.000 0.000 0.765) 0.765 11.310 ( 0.000 0.000 -1.614) 1.614 13.020 ( -0.000 -0.000 9.779) 9.779 13.020 ( 0.000 -0.000 9.779) 9.779 23.383 ( 0.000 0.000 -1.648) 1.648 23.383 ( 0.000 -0.000 -1.648) 1.648 107.909 ( -0.000 0.000 1.126) 1.126 109.432 ( -0.000 0.000 -0.427) 0.427 ======================= Grid point 1085 (185/285) ======================= q-point: ( 0.06 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 2.643 1.526 7.260) 7.875 1.470 ( 19.920 11.501 6.890) 24.012 2.147 ( -1.554 -0.897 12.348) 12.478 6.747 ( 9.217 5.321 -0.848) 10.676 6.797 ( 4.186 2.417 -6.114) 7.794 7.905 ( 0.957 0.552 4.449) 4.584 8.254 ( 21.493 12.409 -0.802) 24.830 10.408 ( -36.763 -21.225 10.309) 43.684 10.886 ( -8.481 -4.897 -5.943) 11.456 12.979 ( -6.784 -3.917 8.055) 11.236 13.861 ( 53.927 31.135 2.926) 62.338 23.410 ( 4.352 2.513 -0.722) 5.077 23.471 ( 5.370 3.101 -2.550) 6.705 107.913 ( 0.310 0.179 1.094) 1.151 109.356 ( -6.041 -3.488 0.373) 6.985 ======================= Grid point 1086 (186/285) ======================= q-point: ( 0.12 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 6.094 3.518 5.131) 8.709 1.871 ( 5.193 2.998 13.393) 14.674 2.263 ( 18.737 10.818 0.916) 21.655 6.882 ( 2.927 1.690 -6.007) 6.893 7.097 ( 19.141 11.051 1.605) 22.161 7.984 ( 5.566 3.214 4.920) 8.094 8.844 ( 25.986 15.003 -3.107) 30.167 9.496 ( -34.966 -20.187 11.066) 41.864 10.800 ( -1.724 -0.996 -5.000) 5.382 12.701 ( -16.424 -9.482 7.231) 20.296 15.142 ( 51.194 29.557 -1.449) 59.131 23.581 ( 9.804 5.660 -0.612) 11.337 23.632 ( 7.950 4.590 -2.735) 9.579 107.924 ( 0.647 0.374 0.994) 1.244 109.169 ( -9.149 -5.282 1.503) 10.671 ======================= Grid point 1087 (187/285) ======================= q-point: ( 0.19 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 8.968 5.178 2.421) 10.635 1.847 ( -2.725 -1.573 11.238) 11.670 2.867 ( 27.224 15.718 -2.119) 31.507 6.938 ( 1.900 1.097 -3.575) 4.195 7.597 ( 21.797 12.585 3.944) 25.477 8.155 ( 8.504 4.910 3.576) 10.450 8.779 ( -24.224 -13.986 7.715) 29.016 9.429 ( 20.951 12.096 -0.663) 24.202 10.793 ( 1.456 0.840 -4.311) 4.628 12.220 ( -23.598 -13.625 7.613) 28.293 16.234 ( 40.656 23.473 -0.703) 46.951 23.837 ( 9.148 5.281 -1.695) 10.698 23.856 ( 12.948 7.475 -1.431) 15.019 107.943 ( 0.947 0.547 0.836) 1.376 108.944 ( -9.555 -5.517 1.707) 11.165 ======================= Grid point 1088 (188/285) ======================= q-point: ( 0.25 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 10.427 6.020 0.175) 12.041 1.807 ( -0.182 -0.105 7.181) 7.184 3.475 ( 23.439 13.533 -3.183) 27.252 6.975 ( 1.220 0.704 -0.157) 1.417 8.059 ( 13.338 7.701 4.629) 16.082 8.338 ( -10.227 -5.904 8.644) 14.634 8.369 ( 9.217 5.321 1.543) 10.754 9.835 ( 13.557 7.827 -0.341) 15.658 10.883 ( 6.042 3.488 -3.361) 7.744 11.614 ( -26.775 -15.458 8.810) 32.148 17.071 ( 30.035 17.341 1.686) 34.722 24.056 ( 9.205 5.315 0.553) 10.644 24.174 ( 13.473 7.778 -2.940) 15.832 107.968 ( 1.112 0.642 0.649) 1.439 108.728 ( -8.479 -4.896 1.222) 9.867 ======================= Grid point 1089 (189/285) ======================= q-point: ( 0.31 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 3.373 1.947 3.742) 5.401 1.983 ( 10.131 5.849 -1.179) 11.758 3.960 ( 17.288 9.981 -4.081) 20.375 6.993 ( 0.253 0.146 3.480) 3.493 7.974 ( -8.612 -4.972 5.166) 11.206 8.497 ( 10.903 6.295 8.835) 15.381 8.579 ( 8.224 4.748 -0.406) 9.504 10.112 ( 10.693 6.174 0.045) 12.348 10.989 ( -25.094 -14.488 9.947) 30.636 11.055 ( 7.759 4.479 -1.891) 9.156 17.663 ( 19.955 11.521 3.937) 23.375 24.270 ( 8.715 5.032 3.044) 10.514 24.478 ( 11.842 6.837 -4.736) 14.470 107.995 ( 1.091 0.630 0.467) 1.344 108.547 ( -6.669 -3.850 0.599) 7.724 ======================= Grid point 1090 (190/285) ======================= q-point: ( 0.38 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 5.502 3.177 1.425) 6.511 2.202 ( 8.079 4.664 -1.742) 9.490 4.294 ( 10.948 6.321 -4.915) 13.564 6.982 ( -1.260 -0.727 7.226) 7.371 7.814 ( -4.911 -2.835 5.438) 7.857 8.677 ( 4.479 2.586 8.314) 9.792 8.750 ( 6.121 3.534 -1.973) 7.338 10.362 ( 10.267 5.928 0.681) 11.875 10.463 ( -18.495 -10.678 10.094) 23.622 11.223 ( 6.100 3.522 -0.566) 7.067 18.021 ( 10.313 5.954 6.218) 13.434 24.467 ( 7.876 4.547 4.554) 10.171 24.725 ( 8.765 5.060 -6.424) 11.988 108.018 ( 0.864 0.499 0.325) 1.050 108.414 ( -4.490 -2.592 0.095) 5.186 ======================= Grid point 1091 (191/285) ======================= q-point: ( 0.44 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 5.076 2.931 -0.081) 5.862 2.354 ( 4.506 2.602 -1.816) 5.511 4.487 ( 5.486 3.167 -5.716) 8.532 6.933 ( -2.874 -1.659 10.849) 11.346 7.733 ( -2.181 -1.259 5.620) 6.158 8.737 ( 1.177 0.680 7.579) 7.700 8.864 ( 3.453 1.993 -3.019) 5.001 10.140 ( -8.329 -4.809 8.933) 13.126 10.575 ( 7.079 4.087 1.102) 8.248 11.333 ( 2.940 1.697 0.349) 3.413 18.161 ( 1.877 1.084 8.985) 9.243 24.637 ( 6.228 3.596 4.436) 8.450 24.888 ( 4.881 2.818 -7.702) 9.543 108.034 ( 0.407 0.235 0.273) 0.543 108.336 ( -2.107 -1.217 -0.273) 2.448 ======================= Grid point 1092 (192/285) ======================= q-point: (-0.50 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( 2.424 1.399 -1.213) 3.050 2.408 ( -0.042 -0.024 -1.650) 1.651 4.558 ( 0.560 0.323 -6.314) 6.347 6.852 ( -3.741 -2.160 13.544) 14.216 7.706 ( -0.135 -0.078 5.761) 5.764 8.757 ( 0.884 0.510 7.052) 7.125 8.915 ( 0.827 0.477 -3.548) 3.674 10.073 ( 2.477 1.430 7.295) 7.836 10.674 ( 0.920 0.531 0.769) 1.311 11.358 ( -0.798 -0.461 0.974) 1.341 18.128 ( -4.256 -2.457 11.875) 12.851 24.750 ( 3.016 1.741 2.996) 4.594 24.954 ( 0.680 0.393 -8.396) 8.433 108.036 ( -0.182 -0.105 0.332) 0.393 108.315 ( 0.323 0.186 -0.528) 0.646 ======================= Grid point 1094 (193/285) ======================= q-point: (-0.44 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -1.090 -0.629 -1.886) 2.267 2.352 ( -4.676 -2.700 -1.342) 5.564 4.509 ( -4.880 -2.818 -6.354) 8.493 6.763 ( -3.612 -2.086 14.562) 15.147 7.728 ( 2.063 1.191 5.681) 6.160 8.785 ( 1.359 0.785 6.594) 6.778 8.906 ( -1.550 -0.895 -3.722) 4.130 10.242 ( 11.357 6.557 6.448) 14.614 10.609 ( -6.422 -3.708 -0.093) 7.416 11.297 ( -4.267 -2.464 1.367) 5.113 17.980 ( -7.894 -4.558 13.659) 16.421 24.765 ( -2.009 -1.160 1.169) 2.598 24.920 ( -3.450 -1.992 -8.480) 9.369 108.026 ( -0.609 -0.352 0.439) 0.829 108.349 ( 2.540 1.467 -0.595) 2.993 ======================= Grid point 1095 (194/285) ======================= q-point: (-0.38 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -3.703 -2.138 -1.511) 4.535 2.194 ( -8.356 -4.825 -0.855) 9.687 4.319 ( -11.299 -6.523 -5.636) 14.212 6.684 ( -3.045 -1.758 13.916) 14.353 7.807 ( 4.755 2.745 5.431) 7.723 8.807 ( 0.014 0.008 5.530) 5.530 8.843 ( -3.729 -2.153 -3.667) 5.656 10.380 ( -12.475 -7.203 -0.488) 14.414 10.588 ( 17.353 10.019 6.911) 21.195 11.165 ( -6.660 -3.845 1.140) 7.774 17.763 ( -10.381 -5.993 12.950) 17.646 24.647 ( -8.049 -4.647 -0.097) 9.295 24.793 ( -7.177 -4.143 -8.059) 11.559 108.009 ( -0.838 -0.484 0.542) 1.109 108.434 ( 4.565 2.636 -0.378) 5.285 ======================= Grid point 1096 (195/285) ======================= q-point: (-0.31 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -10.264 -5.926 -0.082) 11.852 2.037 ( -4.084 -2.358 0.617) 4.756 3.970 ( -18.088 -10.443 -4.402) 21.345 6.619 ( -2.467 -1.424 12.064) 12.396 7.954 ( 7.480 4.319 5.455) 10.216 8.731 ( -5.576 -3.219 -3.471) 7.315 8.751 ( -5.564 -3.212 2.957) 7.072 10.051 ( -14.367 -8.295 0.736) 16.605 10.994 ( -7.315 -4.223 -0.221) 8.450 11.043 ( 20.523 11.849 8.454) 25.161 17.477 ( -14.240 -8.222 9.033) 18.761 24.390 ( -13.240 -7.644 -0.256) 15.290 24.586 ( -10.192 -5.884 -7.316) 13.857 107.987 ( -0.965 -0.557 0.642) 1.286 108.565 ( 6.498 3.752 0.153) 7.505 ======================= Grid point 1097 (196/285) ======================= q-point: (-0.25 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -10.107 -5.835 1.108) 11.723 1.959 ( -2.258 -1.304 4.714) 5.387 3.468 ( -23.982 -13.846 -3.099) 27.865 6.568 ( -1.749 -1.010 9.457) 9.671 8.119 ( 2.954 1.705 4.445) 5.602 8.556 ( -7.374 -4.257 1.347) 8.620 8.582 ( -6.970 -4.024 -3.162) 8.647 9.726 ( -12.941 -7.472 2.433) 15.140 10.840 ( -5.139 -2.967 -2.363) 6.387 11.544 ( 21.409 12.361 10.422) 26.828 17.054 ( -22.338 -12.897 2.518) 25.917 24.045 ( -15.176 -8.762 0.601) 17.534 24.318 ( -12.166 -7.024 -6.417) 15.445 107.964 ( -0.988 -0.571 0.751) 1.366 108.740 ( 8.216 4.743 0.906) 9.530 ======================= Grid point 1098 (197/285) ======================= q-point: (-0.19 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -8.261 -4.769 2.804) 9.942 1.932 ( -0.255 -0.147 9.992) 9.997 2.854 ( -27.112 -15.653 -1.964) 31.367 6.540 ( -0.546 -0.315 6.400) 6.431 7.866 ( -20.285 -11.711 -3.201) 23.640 8.406 ( -7.747 -4.472 -2.629) 9.323 8.627 ( 7.530 4.348 9.143) 12.618 9.460 ( -6.693 -3.864 1.106) 7.807 10.768 ( -0.905 -0.523 -3.971) 4.106 12.043 ( 20.374 11.763 11.973) 26.397 16.371 ( -36.089 -20.836 -4.016) 41.865 23.708 ( -12.492 -7.212 1.549) 14.508 24.020 ( -12.696 -7.330 -5.420) 15.630 107.942 ( -0.871 -0.503 0.877) 1.335 108.950 ( 9.325 5.384 1.541) 10.877 ======================= Grid point 1099 (198/285) ======================= q-point: (-0.12 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -5.641 -3.257 4.875) 8.136 1.879 ( -8.751 -5.053 12.904) 16.390 2.270 ( -17.000 -9.815 1.324) 19.674 6.547 ( 1.231 0.711 3.056) 3.371 7.353 ( -21.064 -12.161 -5.396) 24.914 8.221 ( -7.624 -4.401 -1.640) 8.954 8.529 ( -15.894 -9.176 6.290) 19.400 9.677 ( 25.349 14.635 5.621) 29.805 10.786 ( 2.113 1.220 -4.980) 5.545 12.494 ( 17.246 9.957 12.412) 23.465 15.323 ( -51.979 -30.010 -6.044) 60.323 23.476 ( -6.891 -3.978 1.316) 8.065 23.731 ( -11.311 -6.531 -4.281) 13.745 107.924 ( -0.620 -0.358 1.004) 1.233 109.172 ( 9.019 5.207 1.447) 10.514 ======================= Grid point 1100 (199/285) ======================= q-point: (-0.06 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -3.049 -1.760 6.816) 7.672 1.453 ( -19.508 -11.263 7.320) 23.686 2.153 ( 0.852 0.492 12.249) 12.288 6.600 ( 3.167 1.829 -0.453) 3.685 6.923 ( -14.479 -8.360 -5.792) 17.694 8.054 ( -6.272 -3.621 0.034) 7.242 8.104 ( -15.739 -9.087 3.577) 18.522 10.448 ( 32.643 18.846 9.272) 38.817 10.884 ( 9.408 5.431 -6.183) 12.499 12.841 ( 11.551 6.669 11.534) 17.633 13.981 ( -57.805 -33.374 0.021) 66.747 23.377 ( -1.719 -0.993 -0.155) 1.991 23.501 ( -7.684 -4.437 -2.970) 9.357 107.913 ( -0.305 -0.176 1.095) 1.150 109.356 ( 6.005 3.467 0.365) 6.943 ======================= Grid point 1102 (200/285) ======================= q-point: ( 0.06 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 3.739 8.196 5.589) 10.602 1.790 ( 9.122 14.694 10.457) 20.211 2.174 ( 3.587 7.561 5.244) 9.875 6.699 ( 13.254 -2.278 -0.001) 13.448 7.100 ( -0.691 18.845 -4.202) 19.321 8.051 ( -3.254 11.198 3.124) 12.072 8.575 ( 21.941 17.839 -0.208) 28.278 9.791 ( -24.611 -31.716 9.135) 41.171 10.807 ( -1.110 -2.905 -5.292) 6.138 12.696 ( -1.383 -19.089 9.971) 21.580 14.900 ( 25.184 58.114 -3.256) 63.419 23.454 ( 5.004 3.233 0.360) 5.969 23.647 ( 4.400 12.419 -3.489) 13.630 107.920 ( 0.325 0.545 1.030) 1.210 109.227 ( -5.009 -8.553 1.254) 9.990 ======================= Grid point 1103 (201/285) ======================= q-point: ( 0.12 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 4.029 14.468 3.546) 15.432 1.877 ( -2.083 -1.024 12.505) 12.719 2.590 ( 21.667 19.424 -1.782) 29.153 6.924 ( 8.649 2.661 -2.798) 9.472 7.331 ( 11.000 11.440 2.659) 16.092 8.158 ( 1.404 10.060 3.430) 10.721 9.105 ( -23.882 -13.401 7.856) 28.490 9.154 ( 22.936 13.698 -1.342) 26.749 10.775 ( 0.172 -1.326 -4.568) 4.759 12.365 ( -12.217 -21.052 8.664) 25.836 15.925 ( 30.230 41.992 -2.502) 51.801 23.595 ( 8.375 0.150 0.389) 8.385 23.914 ( 7.581 18.060 -3.619) 19.919 107.936 ( 0.654 0.734 0.903) 1.335 109.025 ( -7.334 -8.308 1.718) 11.215 ======================= Grid point 1104 (202/285) ======================= q-point: ( 0.19 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 3.482 17.492 1.484) 17.897 1.826 ( -1.809 0.471 8.533) 8.735 3.190 ( 23.972 15.491 -2.945) 28.693 7.035 ( -1.090 7.785 -2.045) 8.122 7.712 ( 22.667 0.721 6.872) 23.696 8.198 ( -2.453 -6.268 4.071) 7.866 8.759 ( -13.593 15.594 4.648) 21.203 9.629 ( 17.973 7.170 -0.518) 19.357 10.796 ( 3.693 -1.160 -3.826) 5.442 11.861 ( -19.706 -19.423 8.797) 29.034 16.805 ( 26.723 30.207 0.277) 40.332 23.744 ( 11.379 -5.748 0.942) 12.783 24.266 ( 7.522 23.102 -3.788) 24.589 107.958 ( 0.900 0.873 0.736) 1.453 108.811 ( -7.573 -7.131 1.427) 10.499 ======================= Grid point 1105 (203/285) ======================= q-point: ( 0.25 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 1.295 1.664 4.935) 5.367 2.012 ( 2.772 19.598 -0.234) 19.794 3.726 ( 20.478 10.836 -3.799) 23.478 7.071 ( -3.756 8.089 1.369) 9.023 7.966 ( 1.292 -16.774 6.487) 18.031 8.139 ( 14.936 2.320 5.633) 16.131 8.834 ( -5.934 23.821 2.899) 24.719 9.953 ( 13.068 3.867 -0.088) 13.628 10.835 ( 3.727 -11.446 -0.786) 12.063 11.346 ( -18.331 -6.820 7.684) 21.014 17.492 ( 19.603 23.046 2.867) 30.391 23.878 ( 14.471 -12.801 2.052) 19.430 24.634 ( 4.851 26.233 -4.141) 26.998 107.984 ( 0.979 0.939 0.556) 1.466 108.618 ( -6.597 -5.631 0.829) 8.713 ======================= Grid point 1106 (204/285) ======================= q-point: ( 0.31 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 4.283 3.056 2.345) 5.761 2.249 ( 1.294 18.970 -1.224) 19.053 4.130 ( 14.766 6.565 -4.535) 16.784 7.071 ( -4.935 6.763 5.191) 9.851 7.796 ( -1.560 -11.251 5.263) 12.519 8.433 ( 14.669 -0.882 6.423) 16.038 8.950 ( -6.156 18.651 1.944) 19.736 10.198 ( 10.935 1.062 1.053) 11.037 10.561 ( -9.663 -20.256 6.711) 23.425 11.225 ( -0.226 6.703 1.172) 6.809 17.972 ( 10.215 18.641 5.019) 21.840 23.997 ( 17.694 -19.800 2.911) 26.713 24.962 ( 0.658 27.541 -4.652) 27.939 108.011 ( 0.846 0.933 0.392) 1.319 108.465 ( -4.935 -4.085 0.285) 6.413 ======================= Grid point 1107 (205/285) ======================= q-point: ( 0.38 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 5.416 2.949 0.731) 6.210 2.436 ( -1.460 17.123 -1.564) 17.256 4.389 ( 9.023 2.928 -5.241) 10.837 7.034 ( -6.085 5.276 9.076) 12.134 7.687 ( 0.619 -8.702 5.093) 10.102 8.630 ( 8.544 -0.896 7.039) 11.106 9.001 ( -6.430 13.858 -0.116) 15.278 10.133 ( -4.413 -17.287 8.130) 19.607 10.483 ( 7.612 3.354 0.921) 8.369 11.310 ( 2.469 3.350 0.614) 4.207 18.237 ( 0.064 15.431 7.398) 17.113 24.102 ( 20.366 -25.566 2.770) 32.804 25.213 ( -4.279 27.262 -5.262) 28.093 108.032 ( 0.464 0.841 0.287) 1.003 108.361 ( -2.856 -2.604 -0.111) 3.866 ======================= Grid point 1108 (206/285) ======================= q-point: ( 0.44 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 4.128 1.367 -0.365) 4.364 2.539 ( -5.410 14.631 -1.560) 15.677 4.518 ( 4.034 -0.179 -5.876) 7.129 6.965 ( -7.155 4.459 12.397) 14.992 7.635 ( 2.744 -7.389 5.173) 9.428 8.724 ( 3.292 -0.602 8.098) 8.762 9.022 ( -5.466 11.371 -2.410) 12.845 9.970 ( 3.047 -10.241 6.954) 12.748 10.625 ( 4.905 0.217 0.731) 4.964 11.359 ( 0.760 0.059 1.059) 1.305 18.301 ( -8.652 12.671 10.181) 18.414 24.192 ( 21.137 -29.287 1.591) 36.153 25.363 ( -9.487 25.457 -5.890) 27.798 108.042 ( -0.165 0.610 0.289) 0.695 108.311 ( -0.494 -1.190 -0.400) 1.349 ======================= Grid point 1109 (207/285) ======================= q-point: (-0.50 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 1.160 -1.015 -1.161) 1.930 2.540 ( -9.992 12.072 -1.413) 15.735 4.529 ( -0.916 -3.215 -6.204) 7.048 6.879 ( -7.476 4.464 14.250) 16.700 7.634 ( 4.921 -5.937 5.210) 9.306 8.746 ( 0.721 -1.941 7.549) 7.828 9.043 ( -5.361 11.420 -2.782) 12.919 10.032 ( 12.118 -4.630 5.715) 14.175 10.640 ( -1.400 -3.994 0.081) 4.233 11.336 ( -2.076 -2.044 1.683) 3.364 18.209 ( -14.342 10.134 12.538) 21.578 24.243 ( 19.012 -30.695 0.094) 36.106 25.393 ( -14.701 22.113 -6.441) 27.324 108.038 ( -0.756 0.288 0.378) 0.894 108.318 ( 1.850 0.108 -0.564) 1.937 ======================= Grid point 1110 (208/285) ======================= q-point: (-0.44 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( -1.949 -3.197 -1.295) 3.962 2.435 ( -14.254 9.980 -1.159) 17.439 4.412 ( -6.785 -6.582 -5.926) 11.157 6.798 ( -7.090 5.304 14.282) 16.804 7.691 ( 7.202 -3.910 4.988) 9.593 8.706 ( -0.726 -6.257 5.202) 8.170 9.067 ( -6.295 13.391 -1.296) 14.854 10.285 ( 19.291 -2.100 5.501) 20.169 10.491 ( -8.299 -7.601 -0.795) 11.281 11.252 ( -4.732 -1.755 2.313) 5.552 18.015 ( -17.237 7.461 13.109) 22.905 24.229 ( 14.166 -29.821 -0.863) 33.025 25.291 ( -19.629 17.450 -6.790) 27.128 108.023 ( -1.052 0.029 0.483) 1.158 108.377 ( 3.970 1.173 -0.503) 4.170 ======================= Grid point 1111 (209/285) ======================= q-point: (-0.38 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -3.783 -4.150 -0.087) 5.616 2.249 ( -16.961 8.534 -0.688) 18.999 4.146 ( -13.547 -10.074 -5.025) 17.614 6.737 ( -6.833 6.886 12.811) 16.069 7.812 ( 9.724 -1.785 4.726) 10.958 8.582 ( -2.679 -12.387 2.789) 12.976 9.084 ( -8.976 15.229 -0.441) 17.683 10.200 ( -12.946 -10.185 -0.040) 16.472 10.640 ( 21.763 -4.390 4.365) 22.626 11.162 ( -4.477 3.667 3.535) 6.781 17.750 ( -19.361 3.915 10.873) 22.548 24.133 ( 7.654 -26.664 -0.854) 27.754 25.057 ( -23.522 12.062 -6.794) 27.293 108.003 ( -1.173 -0.147 0.579) 1.317 108.482 ( 6.025 2.006 -0.147) 6.352 ======================= Grid point 1112 (210/285) ======================= q-point: (-0.31 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -7.349 -1.142 2.308) 7.787 2.033 ( -13.584 5.129 0.809) 14.543 3.726 ( -20.263 -12.712 -3.871) 24.231 6.695 ( -6.993 8.848 10.345) 15.304 7.999 ( 11.985 0.182 4.952) 12.970 8.350 ( -5.172 -19.282 0.952) 19.986 9.034 ( -15.156 15.994 -1.567) 22.090 9.856 ( -12.619 -10.962 1.869) 16.820 10.817 ( 4.363 -8.154 -0.971) 9.299 11.319 ( 14.755 10.905 8.955) 20.417 17.388 ( -23.750 -1.226 5.837) 24.488 23.961 ( 0.852 -21.000 0.017) 21.017 24.716 ( -24.998 6.652 -6.394) 26.647 107.979 ( -1.209 -0.243 0.678) 1.407 108.631 ( 8.053 2.566 0.492) 8.466 ======================= Grid point 1113 (211/285) ======================= q-point: (-0.25 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -15.952 5.633 2.250) 17.066 1.928 ( -1.437 -1.611 6.790) 7.125 3.180 ( -25.700 -12.917 -2.801) 28.900 6.671 ( -7.031 10.794 7.273) 14.794 7.982 ( -12.018 -18.773 -0.579) 22.298 8.234 ( 12.742 -4.373 4.511) 14.207 8.899 ( -15.752 15.874 -0.582) 22.371 9.539 ( -10.618 -10.677 2.424) 15.251 10.772 ( -0.724 -2.714 -3.376) 4.392 11.772 ( 22.134 9.261 10.994) 26.392 16.844 ( -33.321 -7.717 -0.467) 34.206 23.749 ( -4.421 -12.844 1.125) 13.630 24.326 ( -23.072 1.797 -5.675) 23.828 107.956 ( -1.138 -0.243 0.792) 1.407 108.818 ( 9.818 2.668 1.236) 10.249 ======================= Grid point 1114 (212/285) ======================= q-point: (-0.19 0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -13.915 3.524 3.622) 14.804 1.911 ( 0.353 -1.819 12.069) 12.210 2.583 ( -27.343 -8.492 -1.714) 28.683 6.670 ( -6.335 12.259 3.757) 14.302 7.533 ( -16.024 -17.353 -2.841) 23.790 8.264 ( -4.532 -6.100 1.783) 7.806 8.861 ( -13.004 13.621 4.925) 19.465 9.350 ( 9.418 -7.991 2.001) 12.513 10.763 ( 1.167 0.175 -4.463) 4.616 12.258 ( 21.423 8.899 11.313) 25.809 16.016 ( -48.388 -12.520 -4.749) 50.206 23.563 ( -6.318 -3.910 1.406) 7.562 23.953 ( -18.593 -1.614 -4.701) 19.246 107.935 ( -0.936 -0.147 0.918) 1.319 109.028 ( 10.782 1.959 1.653) 11.083 ======================= Grid point 1119 (213/285) ======================= q-point: ( 0.12 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 5.114 8.408 4.857) 10.974 1.894 ( 1.945 8.710 6.169) 10.849 3.028 ( 13.568 22.713 -3.042) 26.631 6.960 ( 16.678 0.663 2.427) 16.867 7.609 ( -4.867 15.535 3.054) 16.564 8.202 ( -4.601 -6.522 4.300) 9.067 9.080 ( -0.862 11.061 2.300) 11.330 9.402 ( 11.568 9.909 0.387) 15.237 10.749 ( -0.037 -1.314 -3.919) 4.134 11.903 ( -9.784 -22.709 10.146) 26.727 16.743 ( 19.073 36.206 -1.065) 40.936 23.610 ( 0.537 1.234 1.799) 2.247 24.332 ( 11.133 22.130 -5.254) 25.324 107.954 ( 0.654 1.027 0.788) 1.450 108.844 ( -5.416 -8.990 1.418) 10.591 ======================= Grid point 1120 (214/285) ======================= q-point: ( 0.19 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( -0.756 1.991 5.340) 5.749 2.191 ( 4.756 22.096 1.026) 22.625 3.503 ( 17.231 15.013 -3.938) 23.191 7.199 ( 4.793 6.257 0.175) 7.884 7.694 ( 4.470 -2.195 9.428) 10.663 8.067 ( -0.650 -2.273 4.228) 4.844 9.199 ( -6.546 23.305 2.087) 24.296 9.723 ( 15.946 2.244 -0.017) 16.104 10.701 ( -1.202 -9.224 -2.125) 9.541 11.504 ( -11.315 -13.623 8.795) 19.773 17.421 ( 19.042 29.094 2.205) 34.841 23.609 ( 3.033 -7.347 2.874) 8.452 24.768 ( 9.830 25.139 -5.842) 27.618 107.979 ( 0.857 1.131 0.633) 1.554 108.661 ( -5.599 -7.219 0.890) 9.179 ======================= Grid point 1121 (215/285) ======================= q-point: ( 0.25 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 1.945 3.369 2.922) 4.865 2.478 ( 0.564 24.351 -0.234) 24.359 3.923 ( 15.957 8.463 -4.442) 18.600 7.266 ( -5.445 9.556 2.295) 11.235 7.652 ( 2.369 -13.623 7.230) 15.604 8.207 ( 11.297 4.697 7.860) 14.542 9.289 ( -8.686 20.045 2.134) 21.950 10.000 ( 12.631 0.544 0.670) 12.661 10.471 ( -5.881 -19.712 2.258) 20.695 11.304 ( -3.437 -0.513 4.358) 5.574 18.002 ( 13.665 26.412 4.351) 30.055 23.572 ( 7.104 -16.936 4.028) 18.803 25.177 ( 6.200 25.914 -6.323) 27.385 108.006 ( 0.875 1.205 0.475) 1.563 108.503 ( -4.782 -5.428 0.371) 7.244 ======================= Grid point 1122 (216/285) ======================= q-point: ( 0.31 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 4.054 3.354 1.521) 5.477 2.706 ( -3.170 24.135 -0.947) 24.361 4.232 ( 11.799 3.472 -4.820) 13.210 7.231 ( -7.614 7.535 6.818) 12.698 7.564 ( 1.794 -10.297 4.878) 11.534 8.455 ( 11.021 2.382 10.143) 15.166 9.308 ( -9.640 16.088 1.142) 18.790 10.013 ( -3.380 -16.687 5.387) 17.858 10.353 ( 8.385 -1.323 -0.010) 8.489 11.299 ( 1.338 0.176 1.797) 2.247 18.431 ( 3.785 26.025 6.118) 27.001 23.527 ( 12.810 -25.819 4.547) 29.179 25.508 ( 1.407 24.956 -6.831) 25.912 108.033 ( 0.649 1.258 0.336) 1.455 108.383 ( -3.319 -3.825 0.000) 5.064 ======================= Grid point 1123 (217/285) ======================= q-point: ( 0.38 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 4.262 1.862 0.785) 4.717 2.855 ( -7.115 22.408 -1.195) 23.541 4.415 ( 7.046 -0.318 -5.191) 8.757 7.165 ( -7.692 6.457 10.678) 14.659 7.502 ( 1.995 -8.363 4.346) 9.634 8.626 ( 6.876 -0.162 11.969) 13.804 9.295 ( -8.857 14.541 -0.520) 17.034 9.810 ( 0.050 -12.502 4.089) 13.154 10.506 ( 7.864 -1.208 0.202) 7.958 11.321 ( 2.154 -2.783 1.269) 3.741 18.659 ( -8.008 25.531 8.267) 28.005 23.510 ( 18.767 -31.866 4.001) 37.197 25.731 ( -4.002 22.613 -7.412) 24.131 108.053 ( 0.083 1.219 0.267) 1.251 108.309 ( -1.341 -2.439 -0.248) 2.794 ======================= Grid point 1124 (218/285) ======================= q-point: ( 0.44 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 2.443 -0.487 0.208) 2.500 2.908 ( -11.475 19.990 -1.199) 23.080 4.480 ( 2.443 -3.452 -5.516) 6.951 7.090 ( -8.507 6.986 13.217) 17.201 7.473 ( 4.285 -7.554 4.467) 9.766 8.699 ( 2.777 -2.161 12.217) 12.713 9.303 ( -7.527 15.255 -1.819) 17.108 9.776 ( 7.599 -7.516 2.705) 11.025 10.578 ( 3.231 -4.665 -0.019) 5.674 11.310 ( 1.159 -4.978 1.687) 5.383 18.675 ( -17.885 23.281 10.555) 31.198 23.539 ( 22.200 -33.616 2.736) 40.378 25.824 ( -9.758 19.103 -7.963) 22.882 108.058 ( -0.746 0.931 0.309) 1.232 108.287 ( 0.998 -1.143 -0.432) 1.578 ======================= Grid point 1126 (219/285) ======================= q-point: (-0.50 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -0.445 -2.772 -0.239) 2.817 2.856 ( -15.840 17.435 -1.068) 23.580 4.429 ( -2.686 -6.416 -5.608) 8.935 7.014 ( -8.418 8.029 13.928) 18.147 7.505 ( 7.062 -5.776 4.417) 10.137 8.680 ( -1.349 -4.219 10.143) 11.068 9.336 ( -6.904 15.950 -1.460) 17.442 9.918 ( 15.599 -5.777 2.769) 16.864 10.515 ( -3.216 -7.851 -0.814) 8.524 11.266 ( -0.222 -4.575 2.697) 5.315 18.519 ( -23.554 19.057 11.804) 32.516 23.597 ( 21.325 -31.217 1.653) 37.842 25.773 ( -15.614 14.687 -8.302) 22.987 108.047 ( -1.278 0.520 0.404) 1.438 108.319 ( 3.163 -0.040 -0.490) 3.201 ======================= Grid point 1127 (220/285) ======================= q-point: (-0.44 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -2.827 -4.133 -0.032) 5.007 2.707 ( -19.401 14.853 -0.707) 24.444 4.247 ( -8.894 -9.039 -5.276) 13.735 6.965 ( -7.612 10.389 12.883) 18.217 7.601 ( 9.414 -4.259 4.005) 11.082 8.558 ( -5.471 -7.911 7.392) 12.131 9.382 ( -6.651 16.221 -0.382) 17.536 10.183 ( 18.723 -7.293 4.221) 20.531 10.310 ( -7.491 -9.418 -2.262) 12.245 11.225 ( -0.730 -0.800 3.984) 4.129 18.245 ( -25.843 13.408 10.925) 31.097 23.645 ( 16.700 -25.723 1.353) 30.698 25.571 ( -21.085 9.818 -8.248) 24.678 108.026 ( -1.427 0.217 0.496) 1.526 108.396 ( 5.116 0.674 -0.323) 5.170 ======================= Grid point 1128 (221/285) ======================= q-point: (-0.38 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -3.359 -4.144 1.495) 5.540 2.479 ( -21.312 11.695 0.048) 24.310 3.929 ( -15.667 -10.021 -4.629) 19.165 6.953 ( -7.716 13.537 10.440) 18.756 7.748 ( 11.923 -4.482 3.739) 13.275 8.328 ( -8.787 -11.509 5.268) 15.408 9.418 ( -8.952 16.605 -0.448) 18.870 9.959 ( -13.105 -13.423 0.836) 18.778 10.507 ( 19.144 -6.447 0.916) 20.222 11.255 ( 3.465 4.252 6.263) 8.325 17.876 ( -27.575 7.001 7.712) 29.477 23.659 ( 10.155 -18.095 1.726) 20.821 25.233 ( -25.226 5.133 -7.694) 26.868 108.002 ( -1.436 0.041 0.583) 1.550 108.513 ( 7.089 0.976 0.113) 7.157 ======================= Grid point 1129 (222/285) ======================= q-point: (-0.31 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -1.930 -2.971 4.512) 5.737 2.195 ( -21.037 6.531 1.243) 22.063 3.500 ( -21.903 -7.262 -3.913) 23.405 6.960 ( -8.631 15.710 6.951) 19.225 7.875 ( 5.518 -14.593 3.832) 16.065 8.079 ( -2.485 -3.237 4.120) 5.800 9.350 ( -17.666 11.669 -2.142) 21.280 9.609 ( -9.349 -10.583 3.165) 14.472 10.696 ( 7.454 -3.090 -2.211) 8.367 11.481 ( 16.790 4.811 9.541) 19.902 17.393 ( -31.984 1.032 3.072) 32.147 23.639 ( 3.640 -9.165 2.136) 10.090 24.798 ( -26.746 1.242 -6.658) 27.590 107.977 ( -1.373 -0.011 0.677) 1.531 108.666 ( 9.006 0.764 0.765) 9.071 ======================= Grid point 1137 (223/285) ======================= q-point: ( 0.19 0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -0.523 4.160 2.669) 4.970 2.622 ( 11.045 19.233 0.479) 22.184 3.807 ( 8.221 14.387 -4.642) 17.208 7.247 ( 13.959 -1.215 5.515) 15.058 7.620 ( -10.676 -4.575 5.474) 12.840 8.163 ( 2.035 10.203 7.411) 12.773 9.643 ( -8.199 16.767 2.352) 18.812 9.747 ( 16.888 2.829 -0.618) 17.134 10.425 ( -10.292 -15.985 0.266) 19.014 11.316 ( -1.683 -5.751 6.203) 8.625 17.989 ( 18.768 26.160 5.141) 32.604 23.440 ( -7.919 -9.125 3.742) 12.649 25.270 ( 11.699 23.107 -7.552) 26.979 108.004 ( 0.873 1.289 0.546) 1.649 108.521 ( -3.976 -6.348 0.309) 7.497 ======================= Grid point 1138 (224/285) ======================= q-point: ( 0.25 0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 1.512 4.109 1.787) 4.729 2.965 ( 3.375 22.209 -0.334) 22.466 4.076 ( 9.704 6.421 -4.773) 12.577 7.408 ( 6.528 -3.873 4.977) 9.076 7.419 ( -7.616 -1.474 5.754) 9.658 8.339 ( 6.338 7.849 12.634) 16.168 9.641 ( -9.470 13.749 1.964) 16.810 9.925 ( -0.748 -9.272 3.319) 9.876 10.183 ( 4.966 -5.117 -2.147) 7.447 11.263 ( 0.294 -3.795 3.261) 5.012 18.570 ( 13.915 28.727 6.134) 32.504 23.185 ( -2.966 -20.672 5.153) 21.510 25.672 ( 7.238 21.781 -8.245) 24.388 108.033 ( 0.873 1.416 0.407) 1.712 108.399 ( -3.321 -4.679 -0.003) 5.738 ======================= Grid point 1139 (225/285) ======================= q-point: ( 0.31 0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 2.767 2.711 1.694) 4.228 3.196 ( -3.399 22.822 -0.907) 23.091 4.273 ( 8.260 0.438 -4.666) 9.497 7.297 ( -2.904 -2.590 8.197) 9.073 7.437 ( -0.898 -0.842 3.878) 4.068 8.509 ( 6.139 2.240 18.097) 19.241 9.580 ( -8.447 6.598 1.498) 10.823 9.766 ( -4.677 -1.490 -0.501) 4.934 10.329 ( 9.609 -2.117 -0.773) 9.870 11.232 ( 1.903 -6.387 1.534) 6.839 19.036 ( 1.890 32.698 7.095) 33.513 22.940 ( 6.344 -31.215 5.722) 32.363 25.965 ( 1.885 19.179 -8.866) 21.213 108.062 ( 0.558 1.567 0.284) 1.687 108.309 ( -2.045 -3.348 -0.165) 3.927 ======================= Grid point 1140 (226/285) ======================= q-point: ( 0.38 0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 2.410 0.525 1.743) 3.020 3.313 ( -9.011 21.377 -1.138) 23.226 4.375 ( 5.063 -3.553 -4.642) 7.734 7.256 ( -1.732 1.665 9.853) 10.142 7.379 ( -2.509 -3.035 4.647) 6.091 8.600 ( 4.830 -2.721 20.896) 21.619 9.542 ( -2.405 6.179 -1.027) 6.710 9.713 ( -5.389 6.549 -2.337) 8.797 10.436 ( 6.586 -5.369 -0.175) 8.499 11.198 ( 3.038 -8.714 1.001) 9.282 19.272 ( -14.291 33.679 8.639) 37.592 22.804 ( 18.214 -36.452 5.130) 41.071 26.126 ( -4.032 15.638 -9.391) 18.682 108.081 ( -0.324 1.527 0.240) 1.580 108.261 ( -0.037 -2.226 -0.270) 2.243 ======================= Grid point 1141 (227/285) ======================= q-point: (-0.56 0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 0.509 -1.602 1.449) 2.219 3.314 ( -13.903 18.544 -1.121) 23.205 4.379 ( 0.921 -6.175 -4.778) 7.862 7.226 ( -6.605 5.566 11.903) 14.707 7.348 ( 4.402 -4.104 4.220) 7.350 8.633 ( 2.496 -4.128 19.295) 19.889 9.606 ( -1.384 10.889 -1.336) 11.058 9.701 ( -0.561 2.756 -2.333) 3.654 10.446 ( 1.818 -7.815 -0.689) 8.054 11.168 ( 3.627 -7.973 1.685) 8.920 19.218 ( -26.864 27.967 10.016) 40.052 22.844 ( 25.789 -32.836 4.098) 41.953 26.139 ( -10.290 11.415 -9.663) 18.154 108.079 ( -1.376 0.983 0.302) 1.718 108.265 ( 2.292 -1.007 -0.364) 2.530 ======================= Grid point 1142 (228/285) ======================= q-point: (-0.50 0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -1.965 -2.947 1.016) 3.685 3.198 ( -18.064 14.324 -0.851) 23.070 4.280 ( -4.299 -7.315 -4.927) 9.812 7.178 ( -5.075 7.090 11.561) 14.480 7.421 ( 6.439 -1.913 4.076) 7.857 8.581 ( -3.555 -5.195 15.116) 16.374 9.660 ( -6.844 14.645 -0.103) 16.166 9.809 ( 13.530 -4.810 -0.138) 14.360 10.332 ( -4.624 -9.492 -1.814) 10.713 11.174 ( 3.747 -3.492 3.018) 5.945 18.925 ( -31.690 18.277 9.919) 37.904 23.018 ( 25.234 -23.278 3.659) 34.526 25.994 ( -16.527 6.841 -9.503) 20.254 108.058 ( -1.692 0.459 0.389) 1.795 108.316 ( 4.086 -0.178 -0.345) 4.104 ======================= Grid point 1143 (229/285) ======================= q-point: (-0.44 0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( -3.590 -3.188 1.208) 4.951 2.966 ( -20.961 8.094 -0.257) 22.471 4.080 ( -10.445 -5.622 -4.918) 12.841 7.197 ( -3.853 11.496 9.853) 15.624 7.521 ( 7.911 -3.802 3.540) 9.464 8.401 ( -9.242 -6.552 10.801) 15.653 9.692 ( -5.243 12.321 0.969) 13.426 9.985 ( 3.774 -11.543 3.650) 12.681 10.156 ( 4.455 -4.173 -3.489) 7.031 11.226 ( 3.372 1.048 4.352) 5.605 18.495 ( -31.945 9.209 8.074) 34.212 23.237 ( 19.386 -12.414 3.777) 23.328 25.696 ( -22.069 2.381 -8.800) 23.878 108.031 ( -1.657 0.193 0.469) 1.733 108.404 ( 5.753 0.055 -0.128) 5.755 ======================= Grid point 1154 (230/285) ======================= q-point: ( 0.25 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 0.387 3.379 1.826) 3.860 3.365 ( 9.285 16.263 -0.746) 18.742 4.186 ( 2.272 4.245 -4.610) 6.666 7.273 ( 0.495 -3.897 7.949) 8.867 7.432 ( 0.997 -1.904 4.156) 4.679 8.492 ( 0.409 5.761 19.707) 20.536 9.711 ( -8.760 -6.002 -0.360) 10.625 9.866 ( 4.291 5.144 0.896) 6.759 10.191 ( 1.899 3.644 -2.871) 5.013 11.154 ( -1.482 -6.254 2.316) 6.831 19.168 ( 20.481 29.011 7.764) 36.351 22.734 ( -15.954 -22.850 5.521) 28.410 26.056 ( 7.951 15.282 -9.671) 19.755 108.064 ( 1.034 1.545 0.337) 1.889 108.312 ( -2.372 -3.700 -0.208) 4.401 ======================= Grid point 1155 (231/285) ======================= q-point: ( 0.31 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 1.126 1.457 2.734) 3.296 3.619 ( -0.660 17.947 -1.274) 18.004 4.249 ( 3.992 -2.841 -4.027) 6.342 7.241 ( 0.242 -0.921 6.583) 6.652 7.419 ( -1.264 -2.360 4.737) 5.441 8.518 ( 0.754 -1.601 27.873) 27.929 9.607 ( -1.989 3.034 -5.294) 6.418 9.949 ( -4.671 11.574 -0.667) 12.499 10.257 ( 6.082 -4.716 -0.793) 7.737 11.059 ( 0.468 -9.568 0.513) 9.593 19.759 ( 5.239 37.280 7.704) 38.427 22.251 ( -2.207 -35.547 6.421) 36.190 26.286 ( 2.093 11.828 -10.328) 15.841 108.097 ( 0.614 1.838 0.209) 1.949 108.245 ( -1.256 -2.853 -0.184) 3.122 ======================= Grid point 1156 (232/285) ======================= q-point: ( 0.38 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 0.633 -0.292 3.093) 3.170 3.706 ( -9.378 16.331 -1.523) 18.894 4.270 ( 3.854 -6.576 -3.760) 8.499 7.268 ( 2.183 0.742 5.101) 5.597 7.346 ( -3.694 -1.182 6.958) 7.966 8.523 ( 3.624 -4.075 29.327) 29.829 9.639 ( -1.122 5.441 -7.138) 9.045 9.947 ( -8.206 11.630 -0.826) 14.258 10.302 ( 5.188 -7.059 -0.154) 8.762 10.998 ( 4.324 -9.367 -0.021) 10.317 20.005 ( -22.682 36.033 8.439) 43.406 22.039 ( 22.790 -36.743 6.064) 43.661 26.368 ( -4.266 7.828 -10.653) 13.891 108.114 ( -1.020 1.585 0.175) 1.893 108.218 ( 1.226 -1.893 -0.190) 2.263 ======================= Grid point 1158 (233/285) ======================= q-point: (-0.56 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -1.062 -1.281 2.582) 3.072 3.620 ( -15.162 9.462 -1.266) 17.917 4.250 ( 0.566 -5.024 -4.103) 6.511 7.254 ( -1.046 -1.576 6.640) 6.904 7.364 ( 2.109 4.232 6.147) 7.755 8.546 ( 2.291 -3.614 26.299) 26.645 9.653 ( 0.760 -0.647 -6.061) 6.143 9.922 ( -7.602 10.831 0.349) 13.237 10.276 ( 0.600 -7.891 -1.514) 8.057 11.036 ( 7.104 -3.418 1.032) 7.951 19.720 ( -36.469 17.100 8.698) 41.207 22.283 ( 32.960 -18.178 5.602) 38.055 26.292 ( -10.864 3.528 -10.474) 15.498 108.095 ( -1.950 0.533 0.252) 2.037 108.248 ( 3.196 -0.546 -0.245) 3.252 ======================= Grid point 1172 (234/285) ======================= q-point: ( 0.31 0.31 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 0.064 0.320 3.768) 3.782 3.920 ( 6.209 10.789 -1.965) 12.602 4.157 ( -3.255 -5.625 -3.111) 7.205 7.269 ( 0.629 2.956 4.998) 5.841 7.348 ( -0.565 -3.754 4.992) 6.271 8.469 ( -1.599 -2.058 33.002) 33.104 9.708 ( 1.865 4.406 -9.235) 10.401 10.126 ( 5.831 2.756 0.818) 6.501 10.172 ( -4.507 -0.727 -0.250) 4.572 10.888 ( -2.753 -5.455 -0.969) 6.186 20.529 ( 21.175 35.008 7.759) 41.643 21.510 ( -20.634 -34.204 6.916) 40.541 26.448 ( 2.201 3.925 -11.051) 11.932 108.137 ( 1.148 1.896 0.096) 2.219 108.192 ( -1.346 -2.227 -0.091) 2.604 ======================= Grid point 1355 (235/285) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 285 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 0.000 0.000 2.693) 2.693 1.299 ( 0.000 -0.000 2.693) 2.693 2.366 ( 0.000 0.000 4.918) 4.918 6.639 ( 0.000 -0.000 -1.356) 1.356 6.639 ( 0.000 -0.000 -1.356) 1.356 7.967 ( 0.000 -0.000 0.794) 0.794 7.967 ( 0.000 -0.000 0.794) 0.794 10.759 ( 0.000 0.000 0.275) 0.275 11.287 ( -0.000 -0.000 -0.596) 0.596 13.158 ( 0.000 0.000 3.649) 3.649 13.158 ( 0.000 0.000 3.649) 3.649 23.359 ( 0.000 -0.000 -0.636) 0.636 23.359 ( 0.000 -0.000 -0.636) 0.636 107.925 ( -0.000 -0.000 0.423) 0.423 109.426 ( 0.000 -0.000 -0.163) 0.163 ======================= Grid point 1356 (236/285) ======================= q-point: ( 0.06 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 1.925 1.112 2.754) 3.540 1.561 ( 19.912 11.496 2.185) 23.096 2.314 ( -4.049 -2.338 4.342) 6.380 6.687 ( 2.438 1.408 -4.640) 5.427 6.758 ( 11.446 6.608 1.919) 13.355 7.984 ( 2.564 1.481 3.375) 4.490 8.225 ( 19.024 10.983 -2.068) 22.064 10.578 ( -36.683 -21.179 6.477) 42.850 10.777 ( -5.881 -3.395 -4.686) 8.251 13.074 ( -8.248 -4.762 1.147) 9.593 13.933 ( 50.479 29.144 3.443) 58.389 23.412 ( 5.151 2.974 0.955) 6.024 23.422 ( 4.534 2.618 -2.243) 5.696 107.928 ( 0.271 0.156 0.411) 0.516 109.360 ( -5.363 -3.097 0.055) 6.193 ======================= Grid point 1357 (237/285) ======================= q-point: ( 0.12 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 4.598 2.655 2.105) 5.712 2.096 ( 13.725 7.924 8.766) 18.111 2.235 ( 7.598 4.387 -3.499) 9.445 6.752 ( 3.010 1.738 -6.569) 7.432 7.152 ( 20.748 11.979 3.817) 24.260 8.084 ( 5.711 3.297 4.865) 8.194 8.762 ( 23.314 13.460 -4.942) 27.370 9.672 ( -33.447 -19.311 6.216) 39.119 10.729 ( -1.076 -0.621 -2.060) 2.406 12.775 ( -16.646 -9.611 -0.070) 19.222 15.165 ( 50.431 29.116 2.833) 58.301 23.572 ( 8.019 4.630 -3.091) 9.762 23.593 ( 9.789 5.652 1.785) 11.444 107.938 ( 0.565 0.326 0.370) 0.751 109.188 ( -8.708 -5.028 0.428) 10.064 ======================= Grid point 1358 (238/285) ======================= q-point: ( 0.19 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 7.407 4.277 1.053) 8.618 2.030 ( -5.132 -2.963 6.256) 8.617 2.821 ( 27.125 15.661 -1.868) 31.377 6.829 ( 3.374 1.948 -6.876) 7.903 7.685 ( 22.859 13.197 4.797) 26.827 8.244 ( 7.464 4.309 4.886) 9.907 8.856 ( -19.917 -11.499 -0.191) 22.999 9.433 ( 16.817 9.710 1.182) 19.455 10.732 ( 1.803 1.041 -1.805) 2.755 12.304 ( -22.610 -13.054 0.490) 26.112 16.257 ( 41.056 23.704 2.317) 47.464 23.795 ( 10.567 6.101 -2.406) 12.437 23.858 ( 12.184 7.034 1.667) 14.167 107.955 ( 0.831 0.480 0.296) 1.004 108.966 ( -9.616 -5.552 0.599) 11.119 ======================= Grid point 1359 (239/285) ======================= q-point: ( 0.25 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 9.346 5.396 0.150) 10.793 1.939 ( -2.157 -1.246 5.427) 5.971 3.423 ( 23.126 13.352 -1.657) 26.755 6.909 ( 3.349 1.933 -5.976) 7.118 8.137 ( 9.676 5.586 2.918) 11.547 8.426 ( 7.697 4.444 3.827) 9.677 8.478 ( -5.654 -3.265 5.247) 8.376 9.817 ( 13.664 7.889 -1.492) 15.848 10.833 ( 6.665 3.848 -1.660) 7.873 11.729 ( -25.235 -14.570 2.375) 29.236 17.102 ( 30.275 17.479 0.973) 34.972 24.060 ( 11.495 6.637 -0.114) 13.274 24.152 ( 12.270 7.084 0.833) 14.193 107.977 ( 0.982 0.567 0.194) 1.150 108.745 ( -8.772 -5.064 0.561) 10.144 ======================= Grid point 1360 (240/285) ======================= q-point: ( 0.31 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 1.737 1.003 4.716) 5.125 1.968 ( 9.609 5.548 -0.337) 11.101 3.901 ( 16.979 9.803 -1.585) 19.670 6.983 ( 2.745 1.585 -4.273) 5.320 8.041 ( -8.098 -4.675 1.435) 9.460 8.599 ( 6.711 3.875 2.284) 8.079 8.654 ( 10.025 5.788 6.618) 13.334 10.103 ( 11.385 6.573 -0.948) 13.180 11.023 ( 8.585 4.957 -1.334) 10.003 11.138 ( -23.971 -13.839 4.490) 28.041 17.700 ( 20.338 11.742 -0.601) 23.492 24.326 ( 10.641 6.144 2.559) 12.551 24.426 ( 10.545 6.088 -0.325) 12.181 108.000 ( 0.972 0.561 0.082) 1.126 108.558 ( -6.969 -4.024 0.440) 8.060 ======================= Grid point 1361 (241/285) ======================= q-point: ( 0.38 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 4.057 2.342 3.578) 5.895 2.180 ( 7.920 4.573 -0.505) 9.159 4.226 ( 10.551 6.091 -1.612) 12.289 7.035 ( 1.583 0.914 -1.842) 2.595 7.887 ( -4.766 -2.752 1.742) 5.773 8.738 ( 4.897 2.827 0.738) 5.703 8.810 ( 3.424 1.977 4.827) 6.239 10.372 ( 10.987 6.344 0.283) 12.690 10.625 ( -18.608 -10.743 5.582) 22.200 11.210 ( 6.823 3.939 -0.825) 7.921 18.077 ( 11.693 6.751 -0.874) 13.530 24.554 ( 8.376 4.836 3.973) 10.456 24.643 ( 7.640 4.411 -1.483) 8.946 108.022 ( 0.799 0.461 -0.001) 0.922 108.418 ( -4.748 -2.742 0.288) 5.491 ======================= Grid point 1362 (242/285) ======================= q-point: ( 0.44 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 3.590 2.072 1.784) 4.513 2.330 ( 4.504 2.600 -0.564) 5.231 4.408 ( 4.985 2.878 -1.900) 6.062 7.055 ( 0.059 0.034 1.330) 1.332 7.808 ( -2.032 -1.173 1.880) 3.007 8.828 ( 2.645 1.527 -0.513) 3.097 8.848 ( 0.402 0.232 3.385) 3.416 10.284 ( -9.699 -5.599 4.891) 12.221 10.594 ( 7.090 4.094 0.779) 8.224 11.335 ( 3.533 2.040 -0.218) 4.085 18.265 ( 4.397 2.539 1.036) 5.182 24.716 ( 5.142 2.969 3.311) 6.798 24.783 ( 4.082 2.357 -2.451) 5.313 108.037 ( 0.445 0.257 0.009) 0.514 108.334 ( -2.357 -1.361 0.072) 2.723 ======================= Grid point 1363 (243/285) ======================= q-point: (-0.50 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 1.007 0.581 -0.449) 1.246 2.385 ( 0.030 0.017 -0.617) 0.618 4.469 ( 0.196 0.113 -2.380) 2.391 7.038 ( -1.459 -0.842 4.812) 5.099 7.784 ( -0.054 -0.031 2.027) 2.028 8.853 ( 0.351 0.203 2.466) 2.499 8.863 ( 0.349 0.202 -1.417) 1.473 10.179 ( 0.932 0.538 2.891) 3.085 10.686 ( 0.306 0.177 0.317) 0.475 11.374 ( -0.284 -0.164 0.447) 0.554 18.296 ( -1.569 -0.906 4.484) 4.836 24.791 ( 1.117 0.645 1.073) 1.678 24.835 ( 0.258 0.149 -3.167) 3.181 108.041 ( -0.070 -0.041 0.139) 0.161 108.307 ( 0.123 0.071 -0.214) 0.257 ======================= Grid point 1365 (244/285) ======================= q-point: (-0.44 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -1.926 -1.112 -2.475) 3.328 2.331 ( -4.491 -2.593 -0.613) 5.222 4.416 ( -4.774 -2.756 -2.677) 6.128 6.989 ( -2.561 -1.479 7.673) 8.223 7.806 ( 1.969 1.137 2.085) 3.085 8.845 ( -1.861 -1.075 -2.142) 3.034 8.867 ( 0.591 0.341 1.561) 1.704 10.322 ( 10.815 6.244 1.179) 12.543 10.605 ( -6.933 -4.003 -0.331) 8.013 11.322 ( -3.994 -2.306 1.031) 4.725 18.198 ( -6.603 -3.812 7.584) 10.754 24.763 ( -3.590 -2.073 -1.331) 4.354 24.796 ( -3.541 -2.045 -3.659) 5.487 108.034 ( -0.521 -0.301 0.278) 0.663 108.339 ( 2.520 1.455 -0.424) 2.940 ======================= Grid point 1366 (245/285) ======================= q-point: (-0.38 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -3.300 -1.906 -3.471) 5.155 2.180 ( -7.985 -4.610 -0.452) 9.232 4.235 ( -10.679 -6.166 -2.484) 12.579 6.920 ( -3.208 -1.852 9.271) 9.984 7.883 ( 4.683 2.704 2.060) 5.786 8.776 ( -3.959 -2.285 -2.848) 5.385 8.861 ( -1.705 -0.984 -0.069) 1.970 10.375 ( -11.884 -6.861 -0.065) 13.723 10.671 ( 18.154 10.481 1.047) 20.989 11.190 ( -7.021 -4.053 1.226) 8.199 17.983 ( -11.681 -6.744 8.366) 15.871 24.620 ( -8.470 -4.890 -2.474) 10.088 24.669 ( -7.042 -4.066 -4.002) 9.063 108.018 ( -0.787 -0.454 0.335) 0.969 108.425 ( 4.774 2.756 -0.423) 5.529 ======================= Grid point 1367 (246/285) ======================= q-point: (-0.31 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -9.665 -5.580 -0.108) 11.161 2.014 ( -2.035 -1.175 -2.825) 3.675 3.904 ( -17.278 -9.975 -1.912) 20.042 6.840 ( -3.538 -2.043 9.614) 10.446 8.032 ( 7.730 4.463 2.250) 9.205 8.660 ( -5.735 -3.311 -3.550) 7.513 8.750 ( -8.200 -4.734 -2.735) 9.856 10.077 ( -12.650 -7.303 1.544) 14.688 11.001 ( -8.455 -4.882 0.788) 9.795 11.157 ( 22.263 12.853 2.593) 25.837 17.633 ( -18.193 -10.504 5.996) 21.846 24.369 ( -12.341 -7.125 -1.708) 14.352 24.466 ( -9.928 -5.732 -4.265) 12.231 107.998 ( -0.924 -0.533 0.339) 1.119 108.564 ( 6.904 3.986 -0.216) 7.975 ======================= Grid point 1368 (247/285) ======================= q-point: (-0.25 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -9.268 -5.351 0.356) 10.708 2.002 ( 1.166 0.673 -0.551) 1.455 3.420 ( -23.352 -13.482 -1.352) 26.998 6.756 ( -3.445 -1.989 8.976) 9.818 8.166 ( -3.279 -1.893 0.239) 3.793 8.508 ( -6.954 -4.015 -4.104) 9.018 8.549 ( -1.452 -0.838 -1.928) 2.555 9.777 ( -13.164 -7.600 2.429) 15.393 10.817 ( -6.390 -3.689 -0.111) 7.379 11.702 ( 23.253 13.425 4.970) 27.306 17.098 ( -27.451 -15.849 1.442) 31.730 24.055 ( -13.680 -7.898 0.413) 15.802 24.206 ( -11.784 -6.804 -4.425) 14.309 107.975 ( -0.935 -0.540 0.336) 1.131 108.750 ( 8.673 5.007 0.104) 10.015 ======================= Grid point 1369 (248/285) ======================= q-point: (-0.19 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -7.200 -4.157 0.874) 8.360 2.067 ( 3.989 2.303 2.822) 5.402 2.814 ( -27.150 -15.675 -1.310) 31.378 6.681 ( -2.718 -1.569 7.546) 8.173 7.783 ( -22.470 -12.973 -4.829) 26.391 8.337 ( -7.334 -4.234 -4.219) 9.461 8.785 ( 12.298 7.100 6.329) 15.547 9.461 ( -9.865 -5.696 -1.020) 11.437 10.721 ( -1.633 -0.943 -0.811) 2.053 12.237 ( 21.427 12.371 6.946) 25.699 16.309 ( -39.425 -22.762 -2.710) 45.604 23.747 ( -11.754 -6.786 2.297) 13.766 23.920 ( -12.094 -6.983 -4.316) 14.617 107.954 ( -0.803 -0.464 0.351) 0.992 108.969 ( 9.530 5.502 0.363) 11.010 ======================= Grid point 1370 (249/285) ======================= q-point: (-0.12 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 753 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -4.478 -2.586 1.460) 5.374 2.093 ( -16.273 -9.395 8.318) 20.549 2.245 ( -5.802 -3.350 -3.714) 7.660 6.632 ( -1.383 -0.798 5.322) 5.556 7.244 ( -21.438 -12.377 -5.268) 25.309 8.169 ( -6.562 -3.788 -3.532) 8.359 8.652 ( -19.918 -11.500 5.958) 23.758 9.735 ( 30.270 17.476 -0.050) 34.953 10.722 ( 1.192 0.688 -1.414) 1.974 12.698 ( 16.961 9.792 7.473) 20.962 15.232 ( -50.717 -29.281 -3.733) 58.681 23.515 ( -7.631 -4.406 2.524) 9.166 23.649 ( -10.357 -5.980 -3.683) 12.514 107.938 ( -0.555 -0.321 0.383) 0.747 109.189 ( 8.660 5.000 0.349) 10.006 ======================= Grid point 1371 (250/285) ======================= q-point: (-0.06 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 752 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -2.090 -1.207 2.130) 3.219 1.555 ( -19.733 -11.393 2.798) 22.957 2.317 ( 3.736 2.157 4.093) 5.947 6.618 ( 0.201 0.116 2.260) 2.272 6.821 ( -13.371 -7.720 -4.297) 16.027 8.036 ( -4.455 -2.572 -1.797) 5.449 8.172 ( -16.985 -9.806 3.129) 19.861 10.596 ( 35.573 20.538 5.171) 41.401 10.771 ( 5.904 3.408 -4.656) 8.255 13.022 ( 10.021 5.786 6.184) 13.120 13.978 ( -51.904 -29.967 -0.933) 59.941 23.387 ( -3.199 -1.847 1.189) 3.881 23.446 ( -6.399 -3.694 -2.383) 7.764 107.928 ( -0.269 -0.155 0.412) 0.516 109.360 ( 5.350 3.089 0.045) 6.178 ======================= Grid point 1373 (251/285) ======================= q-point: ( 0.06 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 3.480 6.704 1.978) 7.808 1.937 ( 13.611 22.829 3.961) 26.872 2.240 ( -2.662 -3.679 1.475) 4.775 6.707 ( 7.382 1.890 0.467) 7.634 7.032 ( 5.081 17.840 -2.096) 18.668 8.099 ( 0.947 8.276 1.375) 8.442 8.568 ( 16.715 21.256 -0.261) 27.042 9.918 ( -22.653 -35.337 3.392) 42.112 10.733 ( -0.687 -1.750 -1.980) 2.730 12.838 ( -5.892 -16.432 3.795) 17.864 14.873 ( 27.937 53.790 -0.307) 60.613 23.469 ( 3.897 4.302 0.828) 5.863 23.588 ( 5.303 11.473 -2.049) 12.804 107.935 ( 0.283 0.483 0.388) 0.681 109.241 ( -4.665 -8.034 0.313) 9.295 ======================= Grid point 1374 (252/285) ======================= q-point: ( 0.12 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 2.959 13.354 1.401) 13.749 2.078 ( -4.181 -4.179 6.559) 8.830 2.540 ( 22.120 19.542 -2.390) 29.612 6.851 ( 2.718 7.197 -4.422) 8.874 7.388 ( 17.800 10.958 3.290) 21.160 8.227 ( 2.679 8.103 3.162) 9.101 9.059 ( 4.151 12.670 -4.683) 14.131 9.280 ( -5.961 -13.283 6.157) 15.807 10.712 ( 0.333 -0.875 -1.704) 1.944 12.473 ( -14.258 -18.686 1.852) 23.577 15.918 ( 32.647 40.698 1.069) 52.186 23.602 ( 7.533 1.454 0.070) 7.672 23.862 ( 8.627 16.843 -1.216) 18.963 107.948 ( 0.569 0.659 0.334) 0.933 109.047 ( -7.230 -8.292 0.529) 11.014 ======================= Grid point 1375 (253/285) ======================= q-point: ( 0.19 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 2.262 17.394 0.536) 17.549 1.970 ( -3.240 -2.285 5.200) 6.539 3.139 ( 23.872 15.067 -1.751) 28.283 6.954 ( -0.552 9.530 -5.780) 11.160 7.839 ( 23.162 3.202 5.716) 24.070 8.264 ( -2.316 -6.997 2.420) 7.758 8.841 ( -12.981 13.849 3.163) 19.243 9.612 ( 17.724 7.005 -1.189) 19.095 10.742 ( 4.084 -0.613 -1.607) 4.431 11.974 ( -19.770 -17.796 2.138) 26.685 16.825 ( 27.927 30.199 1.220) 41.151 23.759 ( 11.354 -3.956 0.568) 12.036 24.217 ( 8.551 21.502 -0.850) 23.155 107.968 ( 0.784 0.798 0.250) 1.146 108.830 ( -7.728 -7.394 0.547) 10.709 ======================= Grid point 1376 (254/285) ======================= q-point: ( 0.25 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 0.455 0.505 4.095) 4.151 2.013 ( 1.489 18.866 0.424) 18.929 3.668 ( 20.333 10.501 -1.664) 22.945 7.032 ( -1.531 9.313 -4.978) 10.671 8.058 ( -3.837 -14.592 2.471) 15.289 8.245 ( 18.482 1.419 4.984) 19.195 8.906 ( -5.840 22.683 4.035) 23.768 9.939 ( 13.517 4.257 -1.364) 14.237 10.817 ( 6.694 -7.993 -0.791) 10.456 11.460 ( -19.804 -9.025 2.991) 21.968 17.525 ( 19.918 23.375 0.143) 30.710 23.916 ( 14.765 -11.088 1.734) 18.546 24.586 ( 5.766 24.609 -0.495) 25.281 107.992 ( 0.851 0.875 0.145) 1.229 108.631 ( -6.824 -5.928 0.452) 9.051 ======================= Grid point 1377 (255/285) ======================= q-point: ( 0.31 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 3.271 1.832 3.774) 5.319 2.234 ( 0.717 19.114 -0.283) 19.130 4.066 ( 14.521 6.335 -1.611) 15.924 7.089 ( -2.145 8.176 -3.095) 9.002 7.869 ( -2.050 -11.040 1.989) 11.403 8.536 ( 13.073 0.470 4.010) 13.683 9.005 ( -6.815 17.175 3.148) 18.744 10.210 ( 12.447 3.460 0.110) 12.919 10.663 ( -5.919 -22.412 3.246) 23.407 11.244 ( -3.328 6.963 0.347) 7.725 18.017 ( 10.866 19.298 -0.782) 22.160 24.051 ( 17.435 -18.567 2.573) 25.599 24.912 ( 1.274 25.939 -0.297) 25.972 108.015 ( 0.740 0.890 0.044) 1.158 108.471 ( -5.144 -4.312 0.328) 6.721 ======================= Grid point 1378 (256/285) ======================= q-point: ( 0.38 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 4.192 2.152 2.556) 5.361 2.416 ( -1.730 17.364 -0.435) 17.455 4.317 ( 8.585 2.781 -1.725) 9.188 7.121 ( -3.065 6.959 -0.324) 7.610 7.756 ( 0.757 -9.055 1.797) 9.262 8.727 ( 7.410 1.564 2.957) 8.130 9.020 ( -8.086 12.383 1.565) 14.872 10.274 ( -3.693 -18.207 5.592) 19.401 10.493 ( 7.860 2.254 -0.029) 8.176 11.315 ( 2.269 4.100 -0.303) 4.696 18.313 ( 1.944 16.525 -0.050) 16.639 24.152 ( 19.022 -24.860 2.323) 31.389 25.154 ( -4.014 25.583 -0.616) 25.903 108.035 ( 0.437 0.837 -0.004) 0.945 108.361 ( -3.067 -2.762 0.171) 4.131 ======================= Grid point 1379 (257/285) ======================= q-point: ( 0.44 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 2.622 0.916 0.713) 2.867 2.518 ( -5.550 14.872 -0.515) 15.882 4.436 ( 3.483 -0.181 -2.082) 4.062 7.121 ( -4.436 5.987 3.083) 8.064 7.705 ( 3.133 -7.897 1.775) 8.679 8.834 ( 2.749 1.535 2.881) 4.268 8.994 ( -7.476 10.886 -0.371) 13.211 10.083 ( 2.122 -12.568 3.804) 13.301 10.636 ( 4.974 -0.445 0.314) 5.004 11.373 ( 1.111 0.717 0.217) 1.339 18.433 ( -5.841 13.865 2.627) 15.272 24.215 ( 19.000 -28.827 0.941) 34.538 25.288 ( -9.462 23.700 -1.526) 25.564 108.046 ( -0.081 0.654 0.064) 0.662 108.306 ( -0.729 -1.300 -0.066) 1.492 ======================= Grid point 1380 (258/285) ======================= q-point: (-0.50 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -0.256 -1.006 -1.299) 1.663 2.519 ( -10.041 12.287 -0.579) 15.879 4.440 ( -1.254 -2.983 -2.473) 4.072 7.087 ( -5.765 5.281 6.337) 10.064 7.705 ( 5.231 -6.589 1.800) 8.603 8.842 ( -1.982 -1.181 2.113) 3.128 9.003 ( -4.959 12.267 -1.175) 13.283 10.107 ( 11.672 -6.747 1.432) 13.558 10.639 ( -1.776 -4.618 -0.097) 4.949 11.365 ( -1.754 -1.115 1.020) 2.315 18.399 ( -11.922 10.623 5.963) 17.046 24.233 ( 16.903 -30.019 -0.850) 34.461 25.301 ( -14.697 20.467 -2.706) 25.342 108.044 ( -0.646 0.336 0.211) 0.758 108.309 ( 1.707 0.085 -0.324) 1.740 ======================= Grid point 1381 (259/285) ======================= q-point: (-0.44 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( -2.565 -2.504 -2.699) 4.487 2.417 ( -14.169 10.213 -0.567) 17.476 4.325 ( -6.608 -6.133 -2.540) 9.367 7.030 ( -6.605 5.144 8.507) 11.935 7.758 ( 7.413 -4.787 1.670) 8.981 8.756 ( -4.027 -5.054 0.156) 6.464 9.047 ( -5.558 13.458 -1.013) 14.596 10.339 ( 19.191 -4.186 -0.459) 19.647 10.485 ( -7.494 -7.372 0.356) 10.519 11.295 ( -4.844 -0.346 1.711) 5.149 18.232 ( -16.669 6.506 7.930) 19.573 24.197 ( 12.744 -28.559 -2.097) 31.344 25.185 ( -19.384 16.179 -3.613) 25.506 108.032 ( -0.977 0.046 0.306) 1.025 108.367 ( 4.032 1.274 -0.425) 4.250 ======================= Grid point 1382 (260/285) ======================= q-point: (-0.38 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -2.782 -2.741 -2.686) 4.740 2.236 ( -16.838 8.974 -0.463) 19.086 4.072 ( -12.922 -9.613 -2.176) 16.252 6.962 ( -7.289 5.751 9.275) 13.124 7.874 ( 10.248 -2.845 1.487) 10.739 8.592 ( -5.557 -10.698 -1.432) 12.140 9.060 ( -9.778 14.529 -2.052) 17.633 10.205 ( -11.453 -9.492 0.412) 14.881 10.689 ( 21.489 -7.174 0.579) 22.662 11.226 ( -3.581 6.517 2.282) 7.778 17.937 ( -21.398 1.510 7.130) 22.605 24.100 ( 7.151 -24.804 -2.229) 25.910 24.948 ( -22.907 11.321 -3.828) 25.837 108.012 ( -1.118 -0.150 0.327) 1.174 108.477 ( 6.313 2.213 -0.313) 6.697 ======================= Grid point 1383 (261/285) ======================= q-point: (-0.31 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -5.763 0.582 -0.230) 5.797 2.031 ( -12.182 6.038 -1.011) 13.634 3.668 ( -19.511 -12.503 -1.641) 23.231 6.890 ( -7.985 6.799 8.828) 13.708 8.065 ( 13.277 -1.123 1.593) 13.419 8.327 ( -8.255 -17.343 -2.944) 19.432 8.983 ( -16.030 15.696 -3.408) 22.692 9.901 ( -11.242 -10.032 2.342) 15.249 10.808 ( 2.581 -9.406 0.037) 9.753 11.452 ( 17.162 11.960 3.812) 21.263 17.489 ( -27.954 -4.028 3.751) 28.491 23.947 ( 1.241 -19.097 -1.263) 19.179 24.616 ( -24.274 6.481 -3.417) 25.356 107.990 ( -1.147 -0.249 0.322) 1.217 108.636 ( 8.499 2.822 -0.040) 8.956 ======================= Grid point 1384 (262/285) ======================= q-point: (-0.25 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -15.855 6.651 0.785) 17.212 2.012 ( 2.861 0.192 1.213) 3.114 3.134 ( -25.138 -13.098 -1.323) 28.377 6.819 ( -8.277 7.742 7.377) 13.523 7.935 ( -14.380 -18.671 -3.805) 23.872 8.285 ( 10.199 -2.832 0.619) 10.603 8.883 ( -9.905 16.935 -1.215) 19.656 9.582 ( -12.867 -11.238 1.829) 17.181 10.732 ( -1.497 -3.446 -0.670) 3.817 11.941 ( 23.591 8.953 5.425) 25.809 16.841 ( -37.848 -9.022 -0.288) 38.909 23.763 ( -3.537 -11.959 0.223) 12.473 24.238 ( -22.689 2.267 -2.907) 22.986 107.967 ( -1.058 -0.243 0.327) 1.133 108.833 ( 10.213 2.875 0.273) 10.614 ======================= Grid point 1385 (263/285) ======================= q-point: (-0.19 0.06 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -12.838 3.957 1.200) 13.487 2.093 ( 5.166 0.132 5.195) 7.327 2.536 ( -27.932 -9.075 -2.086) 29.443 6.757 ( -7.615 7.630 4.777) 11.792 7.462 ( -18.407 -14.410 -3.926) 23.704 8.271 ( -6.835 -2.222 -1.040) 7.262 8.961 ( -13.580 8.020 5.079) 16.569 9.357 ( 13.851 -4.840 -1.603) 14.759 10.707 ( 0.604 -0.283 -1.232) 1.401 12.433 ( 22.230 6.306 5.750) 23.812 15.952 ( -50.446 -10.667 -2.220) 51.609 23.591 ( -5.889 -4.635 1.163) 7.584 23.876 ( -18.441 -0.549 -2.586) 18.629 107.948 ( -0.846 -0.144 0.353) 0.928 109.048 ( 10.766 2.027 0.437) 10.964 ======================= Grid point 1390 (264/285) ======================= q-point: ( 0.12 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 8.214 13.896 1.081) 16.178 2.005 ( -2.130 -1.146 3.437) 4.203 2.975 ( 13.167 22.427 -1.713) 26.063 6.995 ( 9.428 5.884 0.957) 11.155 7.644 ( 3.313 14.426 0.698) 14.818 8.261 ( -4.139 -6.204 1.558) 7.619 9.118 ( 1.062 5.719 1.164) 5.933 9.404 ( 9.415 13.014 -0.017) 16.063 10.698 ( -0.042 -0.598 -1.253) 1.389 12.048 ( -11.346 -21.807 3.884) 24.887 16.738 ( 21.142 37.860 0.130) 43.363 23.635 ( 0.838 1.663 0.683) 1.983 24.256 ( 11.573 21.001 -2.074) 24.068 107.965 ( 0.573 0.953 0.298) 1.151 108.863 ( -5.472 -9.334 0.434) 10.829 ======================= Grid point 1391 (265/285) ======================= q-point: ( 0.19 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -1.049 -0.423 3.041) 3.245 2.207 ( 3.801 21.584 0.558) 21.923 3.442 ( 17.189 14.557 -1.804) 22.597 7.170 ( 0.928 10.070 -2.976) 10.542 7.844 ( 7.583 -4.212 5.435) 10.236 8.124 ( 0.505 -0.932 1.551) 1.879 9.249 ( -4.975 22.158 2.755) 22.876 9.710 ( 15.298 2.612 -1.366) 15.579 10.670 ( 0.208 -7.397 -0.873) 7.452 11.630 ( -12.783 -14.355 3.258) 19.495 17.455 ( 19.558 30.569 0.839) 36.300 23.652 ( 3.821 -6.494 1.392) 7.662 24.689 ( 10.523 23.687 -1.869) 25.986 107.987 ( 0.746 1.071 0.217) 1.323 108.674 ( -5.726 -7.625 0.351) 9.542 ======================= Grid point 1392 (266/285) ======================= q-point: ( 0.25 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 1.666 1.703 2.921) 3.769 2.477 ( -0.215 24.340 0.044) 24.341 3.859 ( 15.989 8.163 -1.748) 18.037 7.250 ( -3.447 10.761 -3.507) 11.832 7.760 ( -0.494 -13.258 3.469) 13.713 8.333 ( 12.623 6.663 4.522) 14.972 9.340 ( -8.902 19.155 2.800) 21.307 10.002 ( 14.413 2.084 -0.486) 14.571 10.503 ( -3.234 -19.845 1.008) 20.132 11.370 ( -6.350 -2.008 1.663) 6.864 18.051 ( 13.551 27.583 0.242) 30.733 23.638 ( 7.655 -15.957 2.490) 17.873 25.095 ( 6.991 24.250 -1.633) 25.290 108.013 ( 0.755 1.163 0.120) 1.392 108.509 ( -4.901 -5.745 0.259) 7.556 ======================= Grid point 1393 (267/285) ======================= q-point: ( 0.31 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 3.544 2.507 2.501) 5.010 2.694 ( -3.599 24.265 -0.218) 24.532 4.165 ( 11.644 3.399 -1.700) 12.248 7.280 ( -4.476 9.220 -1.638) 10.379 7.636 ( 0.639 -10.715 2.260) 10.969 8.606 ( 9.982 5.987 4.857) 12.612 9.338 ( -10.648 15.342 1.711) 18.754 10.120 ( -1.499 -17.439 5.106) 18.233 10.340 ( 9.100 -3.075 -1.381) 9.705 11.320 ( 0.093 0.108 0.064) 0.156 18.494 ( 4.454 27.089 -0.034) 27.452 23.604 ( 12.353 -24.942 3.087) 28.005 25.421 ( 2.018 23.126 -1.655) 23.273 108.037 ( 0.562 1.236 0.037) 1.359 108.384 ( -3.432 -4.019 0.171) 5.288 ======================= Grid point 1394 (268/285) ======================= q-point: ( 0.38 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 3.247 1.638 1.494) 3.932 2.839 ( -7.320 22.564 -0.341) 23.724 4.343 ( 6.638 -0.160 -1.811) 6.882 7.286 ( -4.781 7.964 1.403) 9.394 7.561 ( 2.195 -8.995 1.588) 9.394 8.797 ( 4.864 4.976 4.801) 8.454 9.297 ( -10.635 14.374 0.505) 17.888 9.892 ( 0.458 -17.460 3.749) 17.864 10.505 ( 8.412 -1.483 -0.187) 8.543 11.334 ( 2.301 -2.655 -0.096) 3.514 18.757 ( -5.978 26.518 1.288) 27.214 23.575 ( 17.092 -31.200 2.500) 35.663 25.634 ( -3.662 20.755 -2.136) 21.183 108.056 ( 0.099 1.229 0.025) 1.233 108.306 ( -1.509 -2.539 0.038) 2.954 ======================= Grid point 1395 (269/285) ======================= q-point: ( 0.44 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 1.042 -0.210 0.019) 1.063 2.891 ( -11.579 20.142 -0.430) 23.237 4.402 ( 1.925 -3.072 -2.068) 4.174 7.270 ( -6.101 7.526 4.604) 10.726 7.533 ( 4.583 -7.932 1.519) 9.286 8.872 ( -0.853 2.233 4.589) 5.174 9.276 ( -8.586 15.686 -0.730) 17.897 9.818 ( 8.515 -12.140 1.224) 14.879 10.576 ( 3.069 -5.169 -0.102) 6.012 11.336 ( 1.996 -4.557 0.726) 5.028 18.825 ( -15.348 23.731 3.975) 28.540 23.576 ( 20.036 -32.951 0.907) 38.575 25.713 ( -9.576 17.453 -2.944) 20.124 108.063 ( -0.636 0.963 0.128) 1.162 108.281 ( 0.803 -1.168 -0.175) 1.429 ======================= Grid point 1397 (270/285) ======================= q-point: (-0.50 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -1.641 -1.980 -1.347) 2.903 2.841 ( -15.834 17.640 -0.469) 23.709 4.348 ( -2.985 -5.893 -2.263) 6.982 7.227 ( -7.088 7.413 7.110) 12.480 7.563 ( 6.998 -6.266 1.383) 9.494 8.814 ( -5.858 -1.312 3.031) 6.725 9.311 ( -6.608 16.706 -0.961) 17.991 9.941 ( 16.756 -8.547 -0.729) 18.824 10.504 ( -3.331 -8.308 -0.205) 8.953 11.314 ( 0.628 -3.815 1.845) 4.284 18.706 ( -21.978 18.196 6.325) 29.225 23.607 ( 19.582 -30.027 -0.617) 35.853 25.650 ( -15.370 13.496 -3.698) 20.786 108.054 ( -1.182 0.523 0.244) 1.315 108.310 ( 3.097 0.043 -0.336) 3.115 ======================= Grid point 1398 (271/285) ======================= q-point: (-0.44 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -3.051 -2.780 -1.855) 4.525 2.696 ( -19.209 15.230 -0.372) 24.517 4.170 ( -8.757 -8.585 -2.194) 12.458 7.179 ( -7.492 8.667 8.225) 14.103 7.650 ( 9.307 -5.050 0.881) 10.625 8.644 ( -9.196 -5.602 1.169) 10.832 9.368 ( -6.878 16.808 -1.101) 18.195 10.204 ( 18.424 -7.361 -2.727) 20.027 10.301 ( -5.590 -10.693 1.921) 12.218 11.295 ( 0.018 0.069 2.596) 2.597 18.426 ( -26.175 11.044 6.659) 29.180 23.647 ( 15.683 -23.769 -1.126) 28.499 25.446 ( -20.578 9.234 -3.995) 22.906 108.034 ( -1.356 0.189 0.283) 1.398 108.389 ( 5.249 0.854 -0.315) 5.328 ======================= Grid point 1399 (272/285) ======================= q-point: (-0.38 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -2.101 -2.355 -1.002) 3.311 2.478 ( -20.910 12.298 -0.108) 24.259 3.860 ( -15.196 -9.916 -1.919) 18.246 7.137 ( -8.428 10.407 7.680) 15.437 7.790 ( 12.090 -5.074 0.391) 13.118 8.380 ( -11.551 -9.063 0.008) 14.681 9.392 ( -10.676 16.921 -2.125) 20.120 9.983 ( -11.241 -12.430 1.319) 16.811 10.514 ( 18.276 -7.642 -0.124) 19.810 11.355 ( 5.464 4.912 3.164) 7.999 18.005 ( -29.843 4.107 4.713) 30.491 23.669 ( 9.663 -15.865 -0.591) 18.585 25.116 ( -24.417 5.138 -3.665) 25.220 108.011 ( -1.367 0.002 0.281) 1.396 108.513 ( 7.424 1.203 -0.122) 7.522 ======================= Grid point 1400 (273/285) ======================= q-point: (-0.31 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 0.524 -1.202 1.094) 1.707 2.211 ( -20.264 7.176 0.279) 21.499 3.440 ( -21.320 -7.527 -1.684) 22.673 7.085 ( -9.586 10.309 5.406) 15.079 7.907 ( 2.483 -12.088 -0.747) 12.363 8.130 ( -1.529 -1.865 1.047) 2.629 9.303 ( -17.139 13.128 -2.553) 21.740 9.669 ( -9.570 -10.952 2.643) 14.782 10.668 ( 5.947 -3.618 -0.641) 6.991 11.622 ( 18.474 4.498 4.026) 19.435 17.446 ( -35.234 -0.622 1.817) 35.286 23.664 ( 3.306 -7.635 0.293) 8.325 24.699 ( -25.832 1.730 -2.900) 26.051 107.987 ( -1.288 -0.049 0.279) 1.318 108.675 ( 9.450 0.969 0.169) 9.501 ======================= Grid point 1408 (274/285) ======================= q-point: ( 0.19 0.19 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -0.010 2.148 1.136) 2.430 2.629 ( 10.751 18.742 0.206) 21.608 3.738 ( 8.147 14.141 -1.902) 16.430 7.321 ( 7.571 4.196 1.864) 8.855 7.693 ( -7.131 -7.988 1.853) 10.867 8.264 ( 5.393 12.029 2.596) 13.436 9.688 ( -6.427 19.550 1.960) 20.673 9.729 ( 16.708 -0.133 -1.182) 16.750 10.427 ( -9.285 -15.512 -0.012) 18.078 11.411 ( -3.746 -7.349 2.716) 8.685 18.066 ( 17.854 28.629 2.152) 33.808 23.491 ( -6.262 -9.176 1.286) 11.183 25.163 ( 12.021 21.877 -2.875) 25.127 108.011 ( 0.770 1.249 0.207) 1.482 108.525 ( -4.004 -6.734 0.091) 7.835 ======================= Grid point 1409 (275/285) ======================= q-point: ( 0.25 0.19 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 1.928 3.179 1.461) 3.994 2.962 ( 2.926 22.009 -0.039) 22.202 4.008 ( 9.876 6.381 -1.831) 11.900 7.428 ( -1.554 5.805 -1.415) 6.174 7.526 ( -0.791 -9.355 3.495) 10.018 8.522 ( 8.803 11.599 5.313) 15.501 9.680 ( -9.630 13.513 1.620) 16.672 9.996 ( 1.578 -7.854 3.803) 8.868 10.131 ( 4.675 -9.463 -3.011) 10.976 11.310 ( -1.646 -4.398 1.075) 4.817 18.649 ( 12.994 30.356 1.458) 33.052 23.263 ( -1.840 -20.475 2.484) 20.707 25.558 ( 7.670 20.388 -2.801) 21.963 108.039 ( 0.761 1.387 0.120) 1.587 108.399 ( -3.324 -4.915 0.057) 5.934 ======================= Grid point 1410 (276/285) ======================= q-point: ( 0.31 0.19 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 2.667 2.626 1.474) 4.023 3.185 ( -3.641 22.688 -0.237) 22.979 4.207 ( 8.230 0.702 -1.705) 8.434 7.396 ( -1.817 -1.320 1.620) 2.769 7.481 ( -0.543 -1.405 0.641) 1.637 8.775 ( 6.163 10.163 7.578) 14.096 9.623 ( -10.164 8.571 2.425) 13.515 9.759 ( -4.254 -10.920 0.217) 11.721 10.313 ( 10.920 -1.909 -0.703) 11.107 11.248 ( 1.074 -6.786 -0.048) 6.870 19.122 ( 2.239 33.744 1.243) 33.841 23.029 ( 6.138 -30.857 3.078) 31.611 25.844 ( 2.223 17.712 -2.950) 18.093 108.066 ( 0.491 1.544 0.049) 1.621 108.308 ( -2.077 -3.447 0.033) 4.025 ======================= Grid point 1411 (277/285) ======================= q-point: ( 0.38 0.19 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 1.586 0.994 0.919) 2.086 3.297 ( -9.047 21.232 -0.366) 23.082 4.310 ( 4.704 -3.050 -1.701) 5.859 7.379 ( 1.742 -1.888 2.984) 3.937 7.441 ( -3.030 0.077 1.110) 3.228 8.925 ( 0.351 7.079 9.773) 12.072 9.530 ( -1.196 -2.232 0.158) 2.538 9.666 ( -5.755 6.406 -1.863) 8.810 10.433 ( 6.639 -5.407 -0.123) 8.563 11.209 ( 3.680 -9.046 0.025) 9.766 19.387 ( -12.507 34.205 2.511) 36.506 22.881 ( 16.634 -36.032 2.381) 39.758 25.995 ( -3.791 14.304 -3.366) 15.176 108.085 ( -0.267 1.519 0.059) 1.544 108.257 ( -0.174 -2.237 -0.054) 2.244 ======================= Grid point 1412 (278/285) ======================= q-point: (-0.56 0.19 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -0.722 -0.776 0.035) 1.061 3.298 ( -13.802 18.474 -0.433) 23.065 4.312 ( 0.408 -5.612 -1.816) 5.913 7.385 ( -2.817 0.011 3.181) 4.249 7.413 ( 2.975 -0.251 3.106) 4.308 8.931 ( -5.657 3.305 8.926) 11.072 9.565 ( 4.369 2.562 -2.770) 5.773 9.657 ( -2.126 6.147 -1.228) 6.618 10.434 ( 1.370 -8.286 -0.356) 8.406 11.198 ( 5.099 -8.099 1.110) 9.634 19.367 ( -25.164 27.471 4.500) 37.525 22.896 ( 24.102 -31.991 0.951) 40.065 26.000 ( -10.012 10.474 -3.826) 14.986 108.084 ( -1.265 0.968 0.159) 1.600 108.259 ( 2.155 -0.940 -0.202) 2.360 ======================= Grid point 1413 (279/285) ======================= q-point: (-0.50 0.19 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( -2.852 -1.810 -0.552) 3.423 3.186 ( -17.808 14.467 -0.369) 22.946 4.209 ( -4.648 -6.908 -1.930) 8.547 7.353 ( -2.833 3.867 5.770) 7.502 7.474 ( 4.974 -1.708 1.327) 5.424 8.794 ( -11.008 -0.678 5.479) 12.314 9.654 ( -6.243 15.823 -0.635) 17.022 9.785 ( 17.206 -6.116 -1.965) 18.366 10.308 ( -4.777 -10.427 -0.427) 11.477 11.227 ( 5.095 -3.833 2.045) 6.696 19.081 ( -31.228 16.256 5.245) 35.595 23.058 ( 24.143 -21.536 0.279) 32.353 25.855 ( -16.058 6.495 -4.004) 17.778 108.064 ( -1.604 0.408 0.213) 1.668 108.310 ( 4.085 -0.029 -0.240) 4.092 ======================= Grid point 1414 (280/285) ======================= q-point: (-0.44 0.19 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -3.411 -1.769 -0.237) 3.850 2.962 ( -20.526 8.390 -0.121) 22.175 4.009 ( -10.473 -5.499 -1.958) 11.990 7.355 ( -4.427 7.788 5.848) 10.698 7.559 ( 8.140 -3.985 0.164) 9.065 8.543 ( -13.969 -3.567 3.205) 14.769 9.699 ( -5.813 14.000 -0.289) 15.162 10.052 ( -9.098 -12.568 1.768) 15.616 10.087 ( 19.654 -3.264 -2.087) 20.032 11.297 ( 4.779 0.327 2.330) 5.327 18.622 ( -32.813 6.457 4.136) 33.697 23.281 ( 18.649 -10.330 0.652) 21.329 25.567 ( -21.342 2.696 -3.677) 21.824 108.038 ( -1.580 0.126 0.214) 1.599 108.401 ( 5.933 0.241 -0.130) 5.939 ======================= Grid point 1425 (281/285) ======================= q-point: ( 0.25 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 1.275 3.381 0.631) 3.668 3.355 ( 9.105 15.873 -0.243) 18.300 4.120 ( 2.576 4.544 -1.760) 5.512 7.382 ( -1.985 -4.551 2.891) 5.745 7.485 ( 1.129 0.162 1.208) 1.661 8.782 ( 6.542 12.541 8.095) 16.297 9.700 ( -10.129 -13.697 -0.491) 17.042 9.878 ( 3.146 5.260 0.360) 6.140 10.145 ( 3.031 4.706 -1.401) 5.771 11.190 ( -3.179 -6.868 1.013) 7.635 19.279 ( 18.888 30.332 2.976) 35.856 22.810 ( -14.316 -23.053 1.989) 27.210 25.918 ( 7.975 14.394 -3.677) 16.862 108.069 ( 0.925 1.510 0.130) 1.775 108.309 ( -2.286 -3.805 -0.085) 4.439 ======================= Grid point 1426 (282/285) ======================= q-point: ( 0.31 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 1.300 1.963 1.073) 2.588 3.602 ( -0.794 17.537 -0.421) 17.560 4.192 ( 4.102 -2.265 -1.501) 4.920 7.330 ( 0.153 -1.822 2.371) 2.994 7.479 ( -0.973 -1.583 1.091) 2.155 8.983 ( 2.703 8.119 16.361) 18.464 9.474 ( -2.915 -6.471 -6.811) 9.837 9.935 ( -6.322 12.394 -0.606) 13.927 10.246 ( 7.523 -4.339 -0.164) 8.686 11.064 ( -0.274 -10.367 -0.113) 10.371 19.863 ( 5.096 37.878 2.378) 38.293 22.345 ( -1.997 -35.426 2.769) 35.590 26.140 ( 2.168 10.960 -3.830) 11.811 108.100 ( 0.557 1.788 0.057) 1.874 108.243 ( -1.229 -2.844 -0.040) 3.098 ======================= Grid point 1427 (283/285) ======================= q-point: ( 0.38 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1410 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -0.015 0.376 0.942) 1.014 3.685 ( -9.173 15.936 -0.548) 18.395 4.217 ( 3.438 -5.935 -1.393) 6.998 7.335 ( 0.903 -0.565 1.678) 1.988 7.443 ( -0.349 -1.380 2.516) 2.891 9.039 ( -1.486 2.650 21.047) 21.265 9.441 ( 1.271 -0.389 -12.483) 12.553 9.933 ( -8.018 13.140 -0.416) 15.399 10.299 ( 4.382 -6.963 -0.071) 8.228 10.998 ( 5.441 -10.173 -0.035) 11.536 20.124 ( -21.429 35.908 3.154) 41.935 22.124 ( 21.536 -36.293 2.234) 42.261 26.217 ( -4.062 7.205 -4.046) 9.208 108.117 ( -0.927 1.535 0.070) 1.795 108.215 ( 1.106 -1.827 -0.077) 2.137 ======================= Grid point 1429 (284/285) ======================= q-point: (-0.56 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( -2.020 -0.593 0.589) 2.186 3.602 ( -14.764 9.413 -0.477) 17.516 4.192 ( -0.060 -4.724 -1.538) 4.969 7.336 ( 1.276 -1.518 1.816) 2.689 7.459 ( 1.274 1.694 3.051) 3.715 8.985 ( -8.021 1.465 15.541) 17.550 9.497 ( 8.051 -2.574 -8.528) 12.008 9.927 ( -7.485 11.884 0.236) 14.047 10.252 ( -0.268 -8.671 -0.795) 8.712 11.055 ( 8.772 -4.263 0.764) 9.783 19.848 ( -35.928 15.638 3.796) 39.367 22.357 ( 32.068 -16.835 1.634) 36.255 26.142 ( -10.412 3.381 -4.073) 11.680 108.099 ( -1.847 0.467 0.124) 1.909 108.244 ( 3.114 -0.437 -0.132) 3.147 ======================= Grid point 1443 (285/285) ======================= q-point: ( 0.31 0.31 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 Number of triplets: 1408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 0.344 0.687 1.152) 1.385 3.893 ( 5.910 10.258 -0.715) 11.861 4.114 ( -2.883 -4.999 -1.151) 5.885 7.338 ( 0.918 2.141 1.814) 2.953 7.419 ( -1.535 -3.485 1.875) 4.245 9.052 ( -0.034 -0.031 24.997) 24.997 9.461 ( 1.103 2.454 -16.053) 16.277 10.137 ( 4.337 4.005 0.268) 5.909 10.168 ( -2.269 -0.427 -0.142) 2.313 10.873 ( -3.526 -6.391 -0.456) 7.313 20.638 ( 20.533 34.946 2.895) 40.635 21.607 ( -19.941 -33.972 2.559) 39.475 26.290 ( 2.097 3.675 -4.204) 5.965 108.138 ( 1.068 1.815 0.037) 2.106 108.191 ( -1.263 -2.149 -0.037) 2.493 =================== 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 3/42240 10.0 270.069 270.069 239.302 -0.000 -0.000 0.000 3/42240 20.0 146.671 146.671 126.405 -0.000 0.000 0.000 3/42240 30.0 119.789 119.789 75.764 -0.000 0.000 0.000 3/42240 40.0 99.123 99.123 51.560 -0.000 0.000 0.000 3/42240 50.0 77.502 77.502 36.453 -0.000 0.000 0.000 3/42240 60.0 58.126 58.126 26.042 -0.000 0.000 0.000 3/42240 70.0 43.428 43.428 18.965 -0.000 0.000 0.000 3/42240 80.0 33.123 33.123 14.241 -0.000 0.000 0.000 3/42240 90.0 26.023 26.023 11.065 -0.000 0.000 0.000 3/42240 100.0 21.069 21.069 8.880 -0.000 0.000 0.000 3/42240 110.0 17.525 17.525 7.331 -0.000 0.000 0.000 3/42240 120.0 14.918 14.918 6.199 -0.000 0.000 0.000 3/42240 130.0 12.947 12.947 5.347 -0.000 0.000 0.000 3/42240 140.0 11.419 11.419 4.689 -0.000 0.000 0.000 3/42240 150.0 10.206 10.206 4.169 -0.000 0.000 0.000 3/42240 160.0 9.226 9.226 3.750 -0.000 0.000 0.000 3/42240 170.0 8.419 8.419 3.406 -0.000 0.000 0.000 3/42240 180.0 7.744 7.744 3.119 -0.000 0.000 0.000 3/42240 190.0 7.172 7.172 2.876 -0.000 0.000 0.000 3/42240 200.0 6.683 6.683 2.669 -0.000 0.000 0.000 3/42240 210.0 6.258 6.258 2.489 -0.000 0.000 0.000 3/42240 220.0 5.887 5.887 2.333 -0.000 0.000 0.000 3/42240 230.0 5.560 5.560 2.195 -0.000 0.000 0.000 3/42240 240.0 5.269 5.269 2.073 -0.000 0.000 0.000 3/42240 250.0 5.009 5.009 1.965 -0.000 0.000 0.000 3/42240 260.0 4.775 4.775 1.867 -0.000 0.000 0.000 3/42240 270.0 4.563 4.563 1.779 -0.000 0.000 0.000 3/42240 280.0 4.370 4.370 1.699 -0.000 0.000 0.000 3/42240 290.0 4.194 4.194 1.626 -0.000 0.000 0.000 3/42240 300.0 4.033 4.033 1.559 -0.000 0.000 0.000 3/42240 310.0 3.884 3.884 1.498 -0.000 0.000 0.000 3/42240 320.0 3.747 3.747 1.441 -0.000 0.000 0.000 3/42240 330.0 3.619 3.619 1.389 -0.000 0.000 0.000 3/42240 340.0 3.501 3.501 1.341 -0.000 0.000 0.000 3/42240 350.0 3.390 3.390 1.296 -0.000 0.000 0.000 3/42240 360.0 3.286 3.286 1.253 -0.000 0.000 0.000 3/42240 370.0 3.189 3.189 1.214 -0.000 0.000 0.000 3/42240 380.0 3.098 3.098 1.177 -0.000 0.000 0.000 3/42240 390.0 3.012 3.012 1.143 -0.000 0.000 0.000 3/42240 400.0 2.931 2.931 1.110 -0.000 0.000 0.000 3/42240 410.0 2.855 2.855 1.080 -0.000 0.000 0.000 3/42240 420.0 2.782 2.782 1.051 -0.000 0.000 0.000 3/42240 430.0 2.713 2.713 1.023 -0.000 0.000 0.000 3/42240 440.0 2.648 2.648 0.997 -0.000 0.000 0.000 3/42240 450.0 2.586 2.586 0.973 -0.000 0.000 0.000 3/42240 460.0 2.527 2.527 0.949 -0.000 0.000 0.000 3/42240 470.0 2.470 2.470 0.927 -0.000 0.000 0.000 3/42240 480.0 2.417 2.417 0.906 -0.000 0.000 0.000 3/42240 490.0 2.365 2.365 0.886 -0.000 0.000 0.000 3/42240 500.0 2.316 2.316 0.866 -0.000 0.000 0.000 3/42240 510.0 2.269 2.269 0.848 -0.000 0.000 0.000 3/42240 520.0 2.223 2.223 0.830 -0.000 0.000 0.000 3/42240 530.0 2.180 2.180 0.813 -0.000 0.000 0.000 3/42240 540.0 2.138 2.138 0.797 -0.000 0.000 0.000 3/42240 550.0 2.098 2.098 0.781 -0.000 0.000 0.000 3/42240 560.0 2.059 2.059 0.766 -0.000 0.000 0.000 3/42240 570.0 2.022 2.022 0.752 -0.000 0.000 0.000 3/42240 580.0 1.986 1.986 0.738 -0.000 0.000 0.000 3/42240 590.0 1.952 1.952 0.725 -0.000 0.000 0.000 3/42240 600.0 1.919 1.919 0.712 -0.000 0.000 0.000 3/42240 610.0 1.886 1.886 0.700 -0.000 0.000 0.000 3/42240 620.0 1.855 1.855 0.688 -0.000 0.000 0.000 3/42240 630.0 1.825 1.825 0.676 -0.000 0.000 0.000 3/42240 640.0 1.796 1.796 0.665 -0.000 0.000 0.000 3/42240 650.0 1.768 1.768 0.654 -0.000 0.000 0.000 3/42240 660.0 1.741 1.741 0.644 -0.000 0.000 0.000 3/42240 670.0 1.714 1.714 0.634 -0.000 0.000 0.000 3/42240 680.0 1.689 1.689 0.624 -0.000 0.000 0.000 3/42240 690.0 1.664 1.664 0.614 -0.000 0.000 0.000 3/42240 700.0 1.640 1.640 0.605 -0.000 0.000 0.000 3/42240 710.0 1.616 1.616 0.596 -0.000 0.000 0.000 3/42240 720.0 1.594 1.594 0.588 -0.000 0.000 0.000 3/42240 730.0 1.571 1.571 0.579 -0.000 0.000 0.000 3/42240 740.0 1.550 1.550 0.571 -0.000 0.000 0.000 3/42240 750.0 1.529 1.529 0.563 -0.000 0.000 0.000 3/42240 760.0 1.509 1.509 0.556 -0.000 0.000 0.000 3/42240 770.0 1.489 1.489 0.548 -0.000 0.000 0.000 3/42240 780.0 1.470 1.470 0.541 -0.000 0.000 0.000 3/42240 790.0 1.451 1.451 0.534 -0.000 0.000 0.000 3/42240 800.0 1.433 1.433 0.527 -0.000 0.000 0.000 3/42240 810.0 1.415 1.415 0.520 -0.000 0.000 0.000 3/42240 820.0 1.397 1.397 0.514 -0.000 0.000 0.000 3/42240 830.0 1.381 1.381 0.507 -0.000 0.000 0.000 3/42240 840.0 1.364 1.364 0.501 -0.000 0.000 0.000 3/42240 850.0 1.348 1.348 0.495 -0.000 0.000 0.000 3/42240 860.0 1.332 1.332 0.489 -0.000 0.000 0.000 3/42240 870.0 1.317 1.317 0.483 -0.000 0.000 0.000 3/42240 880.0 1.302 1.302 0.478 -0.000 0.000 0.000 3/42240 890.0 1.287 1.287 0.472 -0.000 0.000 0.000 3/42240 900.0 1.273 1.273 0.467 -0.000 0.000 0.000 3/42240 910.0 1.259 1.259 0.461 -0.000 0.000 0.000 3/42240 920.0 1.245 1.245 0.456 -0.000 0.000 0.000 3/42240 930.0 1.232 1.232 0.451 -0.000 0.000 0.000 3/42240 940.0 1.219 1.219 0.446 -0.000 0.000 0.000 3/42240 950.0 1.206 1.206 0.442 -0.000 0.000 0.000 3/42240 960.0 1.193 1.193 0.437 -0.000 0.000 0.000 3/42240 970.0 1.181 1.181 0.432 -0.000 0.000 0.000 3/42240 980.0 1.169 1.169 0.428 -0.000 0.000 0.000 3/42240 990.0 1.157 1.157 0.423 -0.000 0.000 0.000 3/42240 1000.0 1.145 1.145 0.419 -0.000 0.000 0.000 3/42240 Thermal conductivity related properties were written into "kappa-m161611.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:32:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|