----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:08:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.616297370000000 7.000359974999999 3.450505844999999 b 3.616297370000000 -7.000359974999999 3.450505844999999 c 3.616297370000000 7.000359974999999 -3.450505844999999 Atomic positions (fractional): *1 K 0.85931999027763 0.31698973698714 0.17630972726477 39.098 2 K 0.14068000972237 0.68301026301286 0.82369027273523 39.098 3 K 0.64068000972237 0.81698973698714 0.45766974670951 39.098 4 K 0.35931999027763 0.18301026301286 0.54233025329049 39.098 *5 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 *7 Te 0.60718196239231 0.30680963645933 0.91399159885165 127.600 8 Te 0.39281803760769 0.69319036354067 0.08600840114835 127.600 9 Te 0.89281803760768 0.80680963645933 0.69962767406702 127.600 10 Te 0.10718196239232 0.19319036354067 0.30037232593298 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.232594740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.000719949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.901011689999999 Atomic positions (fractional): *1 K 0.81698973698714 0.35931999027763 0.50000000000000 39.098 > 1 2 K 0.68301026301286 0.14068000972237 0.00000000000000 39.098 > 2 3 K 0.31698973698714 0.14068000972237 0.50000000000000 39.098 > 3 4 K 0.18301026301286 0.35931999027763 0.00000000000000 39.098 > 4 5 K 0.31698973698714 0.85931999027763 0.00000000000000 39.098 > 1 6 K 0.18301026301286 0.64068000972237 0.50000000000000 39.098 > 2 7 K 0.81698973698714 0.64068000972237 0.00000000000000 39.098 > 3 8 K 0.68301026301286 0.85931999027763 0.50000000000000 39.098 > 4 *9 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 5 10 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 6 11 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 5 12 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 6 *13 Te 0.80680963645933 0.10718196239232 0.50000000000000 127.600 > 7 14 Te 0.69319036354067 0.39281803760769 0.00000000000000 127.600 > 8 15 Te 0.30680963645933 0.39281803760769 0.50000000000000 127.600 > 9 16 Te 0.19319036354067 0.10718196239232 0.00000000000000 127.600 > 10 17 Te 0.30680963645933 0.60718196239232 0.00000000000000 127.600 > 7 18 Te 0.19319036354067 0.89281803760768 0.50000000000000 127.600 > 8 19 Te 0.80680963645933 0.89281803760768 0.00000000000000 127.600 > 9 20 Te 0.69319036354067 0.60718196239232 0.50000000000000 127.600 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.465189480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.000719949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.703035069999999 Atomic positions (fractional): *1 K 0.40849486849357 0.35931999027763 0.16666666666667 39.098 > 1 2 K 0.90849486849357 0.35931999027763 0.16666666666667 39.098 > 1 3 K 0.40849486849357 0.35931999027763 0.50000000000000 39.098 > 1 4 K 0.90849486849357 0.35931999027763 0.50000000000000 39.098 > 1 5 K 0.40849486849357 0.35931999027763 0.83333333333333 39.098 > 1 6 K 0.90849486849357 0.35931999027763 0.83333333333333 39.098 > 1 7 K 0.34150513150643 0.14068000972237 0.00000000000000 39.098 > 2 8 K 0.84150513150643 0.14068000972237 0.00000000000000 39.098 > 2 9 K 0.34150513150643 0.14068000972237 0.33333333333333 39.098 > 2 10 K 0.84150513150643 0.14068000972237 0.33333333333333 39.098 > 2 11 K 0.34150513150643 0.14068000972237 0.66666666666667 39.098 > 2 12 K 0.84150513150643 0.14068000972237 0.66666666666667 39.098 > 2 13 K 0.15849486849357 0.14068000972237 0.16666666666667 39.098 > 3 14 K 0.65849486849357 0.14068000972237 0.16666666666667 39.098 > 3 15 K 0.15849486849357 0.14068000972237 0.50000000000000 39.098 > 3 16 K 0.65849486849357 0.14068000972237 0.50000000000000 39.098 > 3 17 K 0.15849486849357 0.14068000972237 0.83333333333333 39.098 > 3 18 K 0.65849486849357 0.14068000972237 0.83333333333333 39.098 > 3 19 K 0.09150513150643 0.35931999027763 0.00000000000000 39.098 > 4 20 K 0.59150513150643 0.35931999027763 0.00000000000000 39.098 > 4 21 K 0.09150513150643 0.35931999027763 0.33333333333333 39.098 > 4 22 K 0.59150513150643 0.35931999027763 0.33333333333333 39.098 > 4 23 K 0.09150513150643 0.35931999027763 0.66666666666667 39.098 > 4 24 K 0.59150513150643 0.35931999027763 0.66666666666667 39.098 > 4 25 K 0.15849486849357 0.85931999027763 0.00000000000000 39.098 > 1 26 K 0.65849486849357 0.85931999027763 0.00000000000000 39.098 > 1 27 K 0.15849486849357 0.85931999027763 0.33333333333333 39.098 > 1 28 K 0.65849486849357 0.85931999027763 0.33333333333333 39.098 > 1 29 K 0.15849486849357 0.85931999027763 0.66666666666667 39.098 > 1 30 K 0.65849486849357 0.85931999027763 0.66666666666667 39.098 > 1 31 K 0.09150513150643 0.64068000972237 0.16666666666667 39.098 > 2 32 K 0.59150513150643 0.64068000972237 0.16666666666667 39.098 > 2 33 K 0.09150513150643 0.64068000972237 0.50000000000000 39.098 > 2 34 K 0.59150513150643 0.64068000972237 0.50000000000000 39.098 > 2 35 K 0.09150513150643 0.64068000972237 0.83333333333333 39.098 > 2 36 K 0.59150513150643 0.64068000972237 0.83333333333333 39.098 > 2 37 K 0.40849486849357 0.64068000972237 0.00000000000000 39.098 > 3 38 K 0.90849486849357 0.64068000972237 0.00000000000000 39.098 > 3 39 K 0.40849486849357 0.64068000972237 0.33333333333333 39.098 > 3 40 K 0.90849486849357 0.64068000972237 0.33333333333333 39.098 > 3 41 K 0.40849486849357 0.64068000972237 0.66666666666667 39.098 > 3 42 K 0.90849486849357 0.64068000972237 0.66666666666667 39.098 > 3 43 K 0.34150513150643 0.85931999027763 0.16666666666667 39.098 > 4 44 K 0.84150513150643 0.85931999027763 0.16666666666667 39.098 > 4 45 K 0.34150513150643 0.85931999027763 0.50000000000000 39.098 > 4 46 K 0.84150513150643 0.85931999027763 0.50000000000000 39.098 > 4 47 K 0.34150513150643 0.85931999027763 0.83333333333333 39.098 > 4 48 K 0.84150513150643 0.85931999027763 0.83333333333333 39.098 > 4 *49 Zn 0.00000000000000 0.00000000000000 0.08333333333333 65.380 > 5 50 Zn 0.50000000000000 0.00000000000000 0.08333333333333 65.380 > 5 51 Zn 0.00000000000000 0.00000000000000 0.41666666666667 65.380 > 5 52 Zn 0.50000000000000 0.00000000000000 0.41666666666667 65.380 > 5 53 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 5 54 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 5 55 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 6 56 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 6 57 Zn 0.00000000000000 0.00000000000000 0.58333333333333 65.380 > 6 58 Zn 0.50000000000000 0.00000000000000 0.58333333333333 65.380 > 6 59 Zn 0.00000000000000 0.00000000000000 0.91666666666667 65.380 > 6 60 Zn 0.50000000000000 0.00000000000000 0.91666666666667 65.380 > 6 61 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 5 62 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 5 63 Zn 0.25000000000000 0.50000000000000 0.58333333333333 65.380 > 5 64 Zn 0.75000000000000 0.50000000000000 0.58333333333333 65.380 > 5 65 Zn 0.25000000000000 0.50000000000000 0.91666666666667 65.380 > 5 66 Zn 0.75000000000000 0.50000000000000 0.91666666666667 65.380 > 5 67 Zn 0.25000000000000 0.50000000000000 0.08333333333333 65.380 > 6 68 Zn 0.75000000000000 0.50000000000000 0.08333333333333 65.380 > 6 69 Zn 0.25000000000000 0.50000000000000 0.41666666666667 65.380 > 6 70 Zn 0.75000000000000 0.50000000000000 0.41666666666667 65.380 > 6 71 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 6 72 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 6 *73 Te 0.40340481822967 0.10718196239232 0.16666666666667 127.600 > 7 74 Te 0.90340481822967 0.10718196239232 0.16666666666667 127.600 > 7 75 Te 0.40340481822967 0.10718196239232 0.50000000000000 127.600 > 7 76 Te 0.90340481822967 0.10718196239232 0.50000000000000 127.600 > 7 77 Te 0.40340481822967 0.10718196239232 0.83333333333333 127.600 > 7 78 Te 0.90340481822967 0.10718196239232 0.83333333333333 127.600 > 7 79 Te 0.34659518177033 0.39281803760769 0.00000000000000 127.600 > 8 80 Te 0.84659518177033 0.39281803760769 0.00000000000000 127.600 > 8 81 Te 0.34659518177033 0.39281803760769 0.33333333333333 127.600 > 8 82 Te 0.84659518177033 0.39281803760769 0.33333333333333 127.600 > 8 83 Te 0.34659518177033 0.39281803760769 0.66666666666667 127.600 > 8 84 Te 0.84659518177033 0.39281803760769 0.66666666666667 127.600 > 8 85 Te 0.15340481822967 0.39281803760769 0.16666666666667 127.600 > 9 86 Te 0.65340481822967 0.39281803760769 0.16666666666667 127.600 > 9 87 Te 0.15340481822967 0.39281803760769 0.50000000000000 127.600 > 9 88 Te 0.65340481822967 0.39281803760769 0.50000000000000 127.600 > 9 89 Te 0.15340481822967 0.39281803760769 0.83333333333333 127.600 > 9 90 Te 0.65340481822967 0.39281803760769 0.83333333333333 127.600 > 9 91 Te 0.09659518177033 0.10718196239232 0.00000000000000 127.600 > 10 92 Te 0.59659518177033 0.10718196239232 0.00000000000000 127.600 > 10 93 Te 0.09659518177033 0.10718196239232 0.33333333333333 127.600 > 10 94 Te 0.59659518177033 0.10718196239232 0.33333333333333 127.600 > 10 95 Te 0.09659518177033 0.10718196239232 0.66666666666667 127.600 > 10 96 Te 0.59659518177033 0.10718196239232 0.66666666666667 127.600 > 10 97 Te 0.15340481822967 0.60718196239232 0.00000000000000 127.600 > 7 98 Te 0.65340481822967 0.60718196239232 0.00000000000000 127.600 > 7 99 Te 0.15340481822967 0.60718196239232 0.33333333333333 127.600 > 7 100 Te 0.65340481822967 0.60718196239232 0.33333333333333 127.600 > 7 101 Te 0.15340481822967 0.60718196239232 0.66666666666667 127.600 > 7 102 Te 0.65340481822967 0.60718196239232 0.66666666666667 127.600 > 7 103 Te 0.09659518177034 0.89281803760768 0.16666666666667 127.600 > 8 104 Te 0.59659518177033 0.89281803760768 0.16666666666667 127.600 > 8 105 Te 0.09659518177034 0.89281803760768 0.50000000000000 127.600 > 8 106 Te 0.59659518177033 0.89281803760768 0.50000000000000 127.600 > 8 107 Te 0.09659518177034 0.89281803760768 0.83333333333333 127.600 > 8 108 Te 0.59659518177033 0.89281803760768 0.83333333333333 127.600 > 8 109 Te 0.40340481822967 0.89281803760768 0.00000000000000 127.600 > 9 110 Te 0.90340481822967 0.89281803760768 0.00000000000000 127.600 > 9 111 Te 0.40340481822967 0.89281803760768 0.33333333333333 127.600 > 9 112 Te 0.90340481822967 0.89281803760768 0.33333333333333 127.600 > 9 113 Te 0.40340481822967 0.89281803760768 0.66666666666667 127.600 > 9 114 Te 0.90340481822967 0.89281803760768 0.66666666666667 127.600 > 9 115 Te 0.34659518177033 0.60718196239232 0.16666666666667 127.600 > 10 116 Te 0.84659518177033 0.60718196239232 0.16666666666667 127.600 > 10 117 Te 0.34659518177033 0.60718196239232 0.50000000000000 127.600 > 10 118 Te 0.84659518177033 0.60718196239232 0.50000000000000 127.600 > 10 119 Te 0.34659518177033 0.60718196239232 0.83333333333333 127.600 > 10 120 Te 0.84659518177033 0.60718196239232 0.83333333333333 127.600 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6829300 0.0000000 0.0000000 0.0000000 4.7411937 0.0000000 0.0000000 0.0000000 5.8431945 -------------------------- Born effective charges -------------------------- 1 K 1.2198912 -0.2586869 0.0000000 -0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 2 K 1.2198912 -0.2586869 0.0000000 -0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 3 K 1.2198912 0.2586869 0.0000000 0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 4 K 1.2198912 0.2586869 0.0000000 0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 5 Zn 1.1977858 0.0000000 0.0000000 0.0000000 1.2719076 0.0000000 0.0000000 0.0000000 2.7267723 6 Zn 1.1977858 0.0000000 0.0000000 0.0000000 1.2719076 0.0000000 0.0000000 0.0000000 2.7267723 7 Te -1.8187841 0.5354208 0.0000000 0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 8 Te -1.8187841 0.5354208 0.0000000 0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 9 Te -1.8187841 -0.5354208 0.0000000 -0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 10 Te -1.8187841 -0.5354208 0.0000000 -0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.219 Solver_block: 160 / 160 - Time: 0.166 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.397 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:08:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:10]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.616297370000000 7.000359974999999 3.450505844999999 b 3.616297370000000 -7.000359974999999 3.450505844999999 c 3.616297370000000 7.000359974999999 -3.450505844999999 Atomic positions (fractional): 1 K 0.85931999027763 0.31698973698714 0.17630972726477 39.098 2 K 0.14068000972237 0.68301026301286 0.82369027273523 39.098 3 K 0.64068000972237 0.81698973698714 0.45766974670951 39.098 4 K 0.35931999027763 0.18301026301286 0.54233025329049 39.098 5 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 7 Te 0.60718196239231 0.30680963645933 0.91399159885165 127.600 8 Te 0.39281803760769 0.69319036354067 0.08600840114835 127.600 9 Te 0.89281803760768 0.80680963645933 0.69962767406702 127.600 10 Te 0.10718196239232 0.19319036354067 0.30037232593298 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.465189480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.000719949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.703035069999999 Atomic positions (fractional): 1 K 0.40849486849357 0.35931999027763 0.16666666666667 39.098 > 1 2 K 0.90849486849357 0.35931999027763 0.16666666666667 39.098 > 1 3 K 0.40849486849357 0.35931999027763 0.50000000000000 39.098 > 1 4 K 0.90849486849357 0.35931999027763 0.50000000000000 39.098 > 1 5 K 0.40849486849357 0.35931999027763 0.83333333333333 39.098 > 1 6 K 0.90849486849357 0.35931999027763 0.83333333333333 39.098 > 1 7 K 0.34150513150643 0.14068000972237 0.00000000000000 39.098 > 7 8 K 0.84150513150643 0.14068000972237 0.00000000000000 39.098 > 7 9 K 0.34150513150643 0.14068000972237 0.33333333333333 39.098 > 7 10 K 0.84150513150643 0.14068000972237 0.33333333333333 39.098 > 7 11 K 0.34150513150643 0.14068000972237 0.66666666666667 39.098 > 7 12 K 0.84150513150643 0.14068000972237 0.66666666666667 39.098 > 7 13 K 0.15849486849357 0.14068000972237 0.16666666666667 39.098 > 13 14 K 0.65849486849357 0.14068000972237 0.16666666666667 39.098 > 13 15 K 0.15849486849357 0.14068000972237 0.50000000000000 39.098 > 13 16 K 0.65849486849357 0.14068000972237 0.50000000000000 39.098 > 13 17 K 0.15849486849357 0.14068000972237 0.83333333333333 39.098 > 13 18 K 0.65849486849357 0.14068000972237 0.83333333333333 39.098 > 13 19 K 0.09150513150643 0.35931999027763 0.00000000000000 39.098 > 19 20 K 0.59150513150643 0.35931999027763 0.00000000000000 39.098 > 19 21 K 0.09150513150643 0.35931999027763 0.33333333333333 39.098 > 19 22 K 0.59150513150643 0.35931999027763 0.33333333333333 39.098 > 19 23 K 0.09150513150643 0.35931999027763 0.66666666666667 39.098 > 19 24 K 0.59150513150643 0.35931999027763 0.66666666666667 39.098 > 19 25 K 0.15849486849357 0.85931999027763 0.00000000000000 39.098 > 1 26 K 0.65849486849357 0.85931999027763 0.00000000000000 39.098 > 1 27 K 0.15849486849357 0.85931999027763 0.33333333333333 39.098 > 1 28 K 0.65849486849357 0.85931999027763 0.33333333333333 39.098 > 1 29 K 0.15849486849357 0.85931999027763 0.66666666666667 39.098 > 1 30 K 0.65849486849357 0.85931999027763 0.66666666666667 39.098 > 1 31 K 0.09150513150643 0.64068000972237 0.16666666666667 39.098 > 7 32 K 0.59150513150643 0.64068000972237 0.16666666666667 39.098 > 7 33 K 0.09150513150643 0.64068000972237 0.50000000000000 39.098 > 7 34 K 0.59150513150643 0.64068000972237 0.50000000000000 39.098 > 7 35 K 0.09150513150643 0.64068000972237 0.83333333333333 39.098 > 7 36 K 0.59150513150643 0.64068000972237 0.83333333333333 39.098 > 7 37 K 0.40849486849357 0.64068000972237 0.00000000000000 39.098 > 13 38 K 0.90849486849357 0.64068000972237 0.00000000000000 39.098 > 13 39 K 0.40849486849357 0.64068000972237 0.33333333333333 39.098 > 13 40 K 0.90849486849357 0.64068000972237 0.33333333333333 39.098 > 13 41 K 0.40849486849357 0.64068000972237 0.66666666666667 39.098 > 13 42 K 0.90849486849357 0.64068000972237 0.66666666666667 39.098 > 13 43 K 0.34150513150643 0.85931999027763 0.16666666666667 39.098 > 19 44 K 0.84150513150643 0.85931999027763 0.16666666666667 39.098 > 19 45 K 0.34150513150643 0.85931999027763 0.50000000000000 39.098 > 19 46 K 0.84150513150643 0.85931999027763 0.50000000000000 39.098 > 19 47 K 0.34150513150643 0.85931999027763 0.83333333333333 39.098 > 19 48 K 0.84150513150643 0.85931999027763 0.83333333333333 39.098 > 19 49 Zn 0.00000000000000 0.00000000000000 0.08333333333333 65.380 > 49 50 Zn 0.50000000000000 0.00000000000000 0.08333333333333 65.380 > 49 51 Zn 0.00000000000000 0.00000000000000 0.41666666666667 65.380 > 49 52 Zn 0.50000000000000 0.00000000000000 0.41666666666667 65.380 > 49 53 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 49 54 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 49 55 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 55 56 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 55 57 Zn 0.00000000000000 0.00000000000000 0.58333333333333 65.380 > 55 58 Zn 0.50000000000000 0.00000000000000 0.58333333333333 65.380 > 55 59 Zn 0.00000000000000 0.00000000000000 0.91666666666667 65.380 > 55 60 Zn 0.50000000000000 0.00000000000000 0.91666666666667 65.380 > 55 61 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 49 62 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 49 63 Zn 0.25000000000000 0.50000000000000 0.58333333333333 65.380 > 49 64 Zn 0.75000000000000 0.50000000000000 0.58333333333333 65.380 > 49 65 Zn 0.25000000000000 0.50000000000000 0.91666666666667 65.380 > 49 66 Zn 0.75000000000000 0.50000000000000 0.91666666666667 65.380 > 49 67 Zn 0.25000000000000 0.50000000000000 0.08333333333333 65.380 > 55 68 Zn 0.75000000000000 0.50000000000000 0.08333333333333 65.380 > 55 69 Zn 0.25000000000000 0.50000000000000 0.41666666666667 65.380 > 55 70 Zn 0.75000000000000 0.50000000000000 0.41666666666667 65.380 > 55 71 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 55 72 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 55 73 Te 0.40340481822967 0.10718196239232 0.16666666666667 127.600 > 73 74 Te 0.90340481822967 0.10718196239232 0.16666666666667 127.600 > 73 75 Te 0.40340481822967 0.10718196239232 0.50000000000000 127.600 > 73 76 Te 0.90340481822967 0.10718196239232 0.50000000000000 127.600 > 73 77 Te 0.40340481822967 0.10718196239232 0.83333333333333 127.600 > 73 78 Te 0.90340481822967 0.10718196239232 0.83333333333333 127.600 > 73 79 Te 0.34659518177033 0.39281803760769 0.00000000000000 127.600 > 79 80 Te 0.84659518177033 0.39281803760769 0.00000000000000 127.600 > 79 81 Te 0.34659518177033 0.39281803760769 0.33333333333333 127.600 > 79 82 Te 0.84659518177033 0.39281803760769 0.33333333333333 127.600 > 79 83 Te 0.34659518177033 0.39281803760769 0.66666666666667 127.600 > 79 84 Te 0.84659518177033 0.39281803760769 0.66666666666667 127.600 > 79 85 Te 0.15340481822967 0.39281803760769 0.16666666666667 127.600 > 85 86 Te 0.65340481822967 0.39281803760769 0.16666666666667 127.600 > 85 87 Te 0.15340481822967 0.39281803760769 0.50000000000000 127.600 > 85 88 Te 0.65340481822967 0.39281803760769 0.50000000000000 127.600 > 85 89 Te 0.15340481822967 0.39281803760769 0.83333333333333 127.600 > 85 90 Te 0.65340481822967 0.39281803760769 0.83333333333333 127.600 > 85 91 Te 0.09659518177033 0.10718196239232 0.00000000000000 127.600 > 91 92 Te 0.59659518177033 0.10718196239232 0.00000000000000 127.600 > 91 93 Te 0.09659518177033 0.10718196239232 0.33333333333333 127.600 > 91 94 Te 0.59659518177033 0.10718196239232 0.33333333333333 127.600 > 91 95 Te 0.09659518177033 0.10718196239232 0.66666666666667 127.600 > 91 96 Te 0.59659518177033 0.10718196239232 0.66666666666667 127.600 > 91 97 Te 0.15340481822967 0.60718196239232 0.00000000000000 127.600 > 73 98 Te 0.65340481822967 0.60718196239232 0.00000000000000 127.600 > 73 99 Te 0.15340481822967 0.60718196239232 0.33333333333333 127.600 > 73 100 Te 0.65340481822967 0.60718196239232 0.33333333333333 127.600 > 73 101 Te 0.15340481822967 0.60718196239232 0.66666666666667 127.600 > 73 102 Te 0.65340481822967 0.60718196239232 0.66666666666667 127.600 > 73 103 Te 0.09659518177034 0.89281803760768 0.16666666666667 127.600 > 79 104 Te 0.59659518177033 0.89281803760768 0.16666666666667 127.600 > 79 105 Te 0.09659518177034 0.89281803760768 0.50000000000000 127.600 > 79 106 Te 0.59659518177033 0.89281803760768 0.50000000000000 127.600 > 79 107 Te 0.09659518177034 0.89281803760768 0.83333333333333 127.600 > 79 108 Te 0.59659518177033 0.89281803760768 0.83333333333333 127.600 > 79 109 Te 0.40340481822967 0.89281803760768 0.00000000000000 127.600 > 85 110 Te 0.90340481822967 0.89281803760768 0.00000000000000 127.600 > 85 111 Te 0.40340481822967 0.89281803760768 0.33333333333333 127.600 > 85 112 Te 0.90340481822967 0.89281803760768 0.33333333333333 127.600 > 85 113 Te 0.40340481822967 0.89281803760768 0.66666666666667 127.600 > 85 114 Te 0.90340481822967 0.89281803760768 0.66666666666667 127.600 > 85 115 Te 0.34659518177033 0.60718196239232 0.16666666666667 127.600 > 91 116 Te 0.84659518177033 0.60718196239232 0.16666666666667 127.600 > 91 117 Te 0.34659518177033 0.60718196239232 0.50000000000000 127.600 > 91 118 Te 0.84659518177033 0.60718196239232 0.50000000000000 127.600 > 91 119 Te 0.34659518177033 0.60718196239232 0.83333333333333 127.600 > 91 120 Te 0.84659518177033 0.60718196239232 0.83333333333333 127.600 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6829300 0.0000000 0.0000000 0.0000000 4.7411937 0.0000000 0.0000000 0.0000000 5.8431945 -------------------------- Born effective charges -------------------------- 1 K 1.2198912 -0.2586869 0.0000000 -0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 2 K 1.2198912 -0.2586869 0.0000000 -0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 3 K 1.2198912 0.2586869 0.0000000 0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 4 K 1.2198912 0.2586869 0.0000000 0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 5 Zn 1.1977858 0.0000000 0.0000000 0.0000000 1.2719076 0.0000000 0.0000000 0.0000000 2.7267723 6 Zn 1.1977858 0.0000000 0.0000000 0.0000000 1.2719076 0.0000000 0.0000000 0.0000000 2.7267723 7 Te -1.8187841 0.5354208 0.0000000 0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 8 Te -1.8187841 0.5354208 0.0000000 0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 9 Te -1.8187841 -0.5354208 0.0000000 -0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 10 Te -1.8187841 -0.5354208 0.0000000 -0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:08:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.616297370000000 7.000359974999999 3.450505844999999 b 3.616297370000000 -7.000359974999999 3.450505844999999 c 3.616297370000000 7.000359974999999 -3.450505844999999 Atomic positions (fractional): 1 K 0.85931999027763 0.31698973698714 0.17630972726477 39.098 2 K 0.14068000972237 0.68301026301286 0.82369027273523 39.098 3 K 0.64068000972237 0.81698973698714 0.45766974670951 39.098 4 K 0.35931999027763 0.18301026301286 0.54233025329049 39.098 5 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 7 Te 0.60718196239231 0.30680963645933 0.91399159885165 127.600 8 Te 0.39281803760769 0.69319036354067 0.08600840114835 127.600 9 Te 0.89281803760768 0.80680963645933 0.69962767406702 127.600 10 Te 0.10718196239232 0.19319036354067 0.30037232593298 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.465189480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.000719949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.703035069999999 Atomic positions (fractional): 1 K 0.40849486849357 0.35931999027763 0.16666666666667 39.098 > 1 2 K 0.90849486849357 0.35931999027763 0.16666666666667 39.098 > 1 3 K 0.40849486849357 0.35931999027763 0.50000000000000 39.098 > 1 4 K 0.90849486849357 0.35931999027763 0.50000000000000 39.098 > 1 5 K 0.40849486849357 0.35931999027763 0.83333333333333 39.098 > 1 6 K 0.90849486849357 0.35931999027763 0.83333333333333 39.098 > 1 7 K 0.34150513150643 0.14068000972237 0.00000000000000 39.098 > 7 8 K 0.84150513150643 0.14068000972237 0.00000000000000 39.098 > 7 9 K 0.34150513150643 0.14068000972237 0.33333333333333 39.098 > 7 10 K 0.84150513150643 0.14068000972237 0.33333333333333 39.098 > 7 11 K 0.34150513150643 0.14068000972237 0.66666666666667 39.098 > 7 12 K 0.84150513150643 0.14068000972237 0.66666666666667 39.098 > 7 13 K 0.15849486849357 0.14068000972237 0.16666666666667 39.098 > 13 14 K 0.65849486849357 0.14068000972237 0.16666666666667 39.098 > 13 15 K 0.15849486849357 0.14068000972237 0.50000000000000 39.098 > 13 16 K 0.65849486849357 0.14068000972237 0.50000000000000 39.098 > 13 17 K 0.15849486849357 0.14068000972237 0.83333333333333 39.098 > 13 18 K 0.65849486849357 0.14068000972237 0.83333333333333 39.098 > 13 19 K 0.09150513150643 0.35931999027763 0.00000000000000 39.098 > 19 20 K 0.59150513150643 0.35931999027763 0.00000000000000 39.098 > 19 21 K 0.09150513150643 0.35931999027763 0.33333333333333 39.098 > 19 22 K 0.59150513150643 0.35931999027763 0.33333333333333 39.098 > 19 23 K 0.09150513150643 0.35931999027763 0.66666666666667 39.098 > 19 24 K 0.59150513150643 0.35931999027763 0.66666666666667 39.098 > 19 25 K 0.15849486849357 0.85931999027763 0.00000000000000 39.098 > 1 26 K 0.65849486849357 0.85931999027763 0.00000000000000 39.098 > 1 27 K 0.15849486849357 0.85931999027763 0.33333333333333 39.098 > 1 28 K 0.65849486849357 0.85931999027763 0.33333333333333 39.098 > 1 29 K 0.15849486849357 0.85931999027763 0.66666666666667 39.098 > 1 30 K 0.65849486849357 0.85931999027763 0.66666666666667 39.098 > 1 31 K 0.09150513150643 0.64068000972237 0.16666666666667 39.098 > 7 32 K 0.59150513150643 0.64068000972237 0.16666666666667 39.098 > 7 33 K 0.09150513150643 0.64068000972237 0.50000000000000 39.098 > 7 34 K 0.59150513150643 0.64068000972237 0.50000000000000 39.098 > 7 35 K 0.09150513150643 0.64068000972237 0.83333333333333 39.098 > 7 36 K 0.59150513150643 0.64068000972237 0.83333333333333 39.098 > 7 37 K 0.40849486849357 0.64068000972237 0.00000000000000 39.098 > 13 38 K 0.90849486849357 0.64068000972237 0.00000000000000 39.098 > 13 39 K 0.40849486849357 0.64068000972237 0.33333333333333 39.098 > 13 40 K 0.90849486849357 0.64068000972237 0.33333333333333 39.098 > 13 41 K 0.40849486849357 0.64068000972237 0.66666666666667 39.098 > 13 42 K 0.90849486849357 0.64068000972237 0.66666666666667 39.098 > 13 43 K 0.34150513150643 0.85931999027763 0.16666666666667 39.098 > 19 44 K 0.84150513150643 0.85931999027763 0.16666666666667 39.098 > 19 45 K 0.34150513150643 0.85931999027763 0.50000000000000 39.098 > 19 46 K 0.84150513150643 0.85931999027763 0.50000000000000 39.098 > 19 47 K 0.34150513150643 0.85931999027763 0.83333333333333 39.098 > 19 48 K 0.84150513150643 0.85931999027763 0.83333333333333 39.098 > 19 49 Zn 0.00000000000000 0.00000000000000 0.08333333333333 65.380 > 49 50 Zn 0.50000000000000 0.00000000000000 0.08333333333333 65.380 > 49 51 Zn 0.00000000000000 0.00000000000000 0.41666666666667 65.380 > 49 52 Zn 0.50000000000000 0.00000000000000 0.41666666666667 65.380 > 49 53 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 49 54 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 49 55 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 55 56 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 55 57 Zn 0.00000000000000 0.00000000000000 0.58333333333333 65.380 > 55 58 Zn 0.50000000000000 0.00000000000000 0.58333333333333 65.380 > 55 59 Zn 0.00000000000000 0.00000000000000 0.91666666666667 65.380 > 55 60 Zn 0.50000000000000 0.00000000000000 0.91666666666667 65.380 > 55 61 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 49 62 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 49 63 Zn 0.25000000000000 0.50000000000000 0.58333333333333 65.380 > 49 64 Zn 0.75000000000000 0.50000000000000 0.58333333333333 65.380 > 49 65 Zn 0.25000000000000 0.50000000000000 0.91666666666667 65.380 > 49 66 Zn 0.75000000000000 0.50000000000000 0.91666666666667 65.380 > 49 67 Zn 0.25000000000000 0.50000000000000 0.08333333333333 65.380 > 55 68 Zn 0.75000000000000 0.50000000000000 0.08333333333333 65.380 > 55 69 Zn 0.25000000000000 0.50000000000000 0.41666666666667 65.380 > 55 70 Zn 0.75000000000000 0.50000000000000 0.41666666666667 65.380 > 55 71 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 55 72 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 55 73 Te 0.40340481822967 0.10718196239232 0.16666666666667 127.600 > 73 74 Te 0.90340481822967 0.10718196239232 0.16666666666667 127.600 > 73 75 Te 0.40340481822967 0.10718196239232 0.50000000000000 127.600 > 73 76 Te 0.90340481822967 0.10718196239232 0.50000000000000 127.600 > 73 77 Te 0.40340481822967 0.10718196239232 0.83333333333333 127.600 > 73 78 Te 0.90340481822967 0.10718196239232 0.83333333333333 127.600 > 73 79 Te 0.34659518177033 0.39281803760769 0.00000000000000 127.600 > 79 80 Te 0.84659518177033 0.39281803760769 0.00000000000000 127.600 > 79 81 Te 0.34659518177033 0.39281803760769 0.33333333333333 127.600 > 79 82 Te 0.84659518177033 0.39281803760769 0.33333333333333 127.600 > 79 83 Te 0.34659518177033 0.39281803760769 0.66666666666667 127.600 > 79 84 Te 0.84659518177033 0.39281803760769 0.66666666666667 127.600 > 79 85 Te 0.15340481822967 0.39281803760769 0.16666666666667 127.600 > 85 86 Te 0.65340481822967 0.39281803760769 0.16666666666667 127.600 > 85 87 Te 0.15340481822967 0.39281803760769 0.50000000000000 127.600 > 85 88 Te 0.65340481822967 0.39281803760769 0.50000000000000 127.600 > 85 89 Te 0.15340481822967 0.39281803760769 0.83333333333333 127.600 > 85 90 Te 0.65340481822967 0.39281803760769 0.83333333333333 127.600 > 85 91 Te 0.09659518177033 0.10718196239232 0.00000000000000 127.600 > 91 92 Te 0.59659518177033 0.10718196239232 0.00000000000000 127.600 > 91 93 Te 0.09659518177033 0.10718196239232 0.33333333333333 127.600 > 91 94 Te 0.59659518177033 0.10718196239232 0.33333333333333 127.600 > 91 95 Te 0.09659518177033 0.10718196239232 0.66666666666667 127.600 > 91 96 Te 0.59659518177033 0.10718196239232 0.66666666666667 127.600 > 91 97 Te 0.15340481822967 0.60718196239232 0.00000000000000 127.600 > 73 98 Te 0.65340481822967 0.60718196239232 0.00000000000000 127.600 > 73 99 Te 0.15340481822967 0.60718196239232 0.33333333333333 127.600 > 73 100 Te 0.65340481822967 0.60718196239232 0.33333333333333 127.600 > 73 101 Te 0.15340481822967 0.60718196239232 0.66666666666667 127.600 > 73 102 Te 0.65340481822967 0.60718196239232 0.66666666666667 127.600 > 73 103 Te 0.09659518177034 0.89281803760768 0.16666666666667 127.600 > 79 104 Te 0.59659518177033 0.89281803760768 0.16666666666667 127.600 > 79 105 Te 0.09659518177034 0.89281803760768 0.50000000000000 127.600 > 79 106 Te 0.59659518177033 0.89281803760768 0.50000000000000 127.600 > 79 107 Te 0.09659518177034 0.89281803760768 0.83333333333333 127.600 > 79 108 Te 0.59659518177033 0.89281803760768 0.83333333333333 127.600 > 79 109 Te 0.40340481822967 0.89281803760768 0.00000000000000 127.600 > 85 110 Te 0.90340481822967 0.89281803760768 0.00000000000000 127.600 > 85 111 Te 0.40340481822967 0.89281803760768 0.33333333333333 127.600 > 85 112 Te 0.90340481822967 0.89281803760768 0.33333333333333 127.600 > 85 113 Te 0.40340481822967 0.89281803760768 0.66666666666667 127.600 > 85 114 Te 0.90340481822967 0.89281803760768 0.66666666666667 127.600 > 85 115 Te 0.34659518177033 0.60718196239232 0.16666666666667 127.600 > 91 116 Te 0.84659518177033 0.60718196239232 0.16666666666667 127.600 > 91 117 Te 0.34659518177033 0.60718196239232 0.50000000000000 127.600 > 91 118 Te 0.84659518177033 0.60718196239232 0.50000000000000 127.600 > 91 119 Te 0.34659518177033 0.60718196239232 0.83333333333333 127.600 > 91 120 Te 0.84659518177033 0.60718196239232 0.83333333333333 127.600 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6829300 0.0000000 0.0000000 0.0000000 4.7411937 0.0000000 0.0000000 0.0000000 5.8431945 -------------------------- Born effective charges -------------------------- 1 K 1.2198912 -0.2586869 0.0000000 -0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 2 K 1.2198912 -0.2586869 0.0000000 -0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 3 K 1.2198912 0.2586869 0.0000000 0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 4 K 1.2198912 0.2586869 0.0000000 0.0785196 1.1623975 0.0000000 0.0000000 0.0000000 1.1427195 5 Zn 1.1977858 0.0000000 0.0000000 0.0000000 1.2719076 0.0000000 0.0000000 0.0000000 2.7267723 6 Zn 1.1977858 0.0000000 0.0000000 0.0000000 1.2719076 0.0000000 0.0000000 0.0000000 2.7267723 7 Te -1.8187841 0.5354208 0.0000000 0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 8 Te -1.8187841 0.5354208 0.0000000 0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 9 Te -1.8187841 -0.5354208 0.0000000 -0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 10 Te -1.8187841 -0.5354208 0.0000000 -0.5219717 -1.7983513 0.0000000 0.0000000 0.0000000 -2.5061057 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (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 ... Generalized regular grid: [ 1 7 56 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 5.075 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 11.440 0.000 -8.293) 14.130 0.501 ( 12.002 0.000 -11.760) 16.803 0.808 ( 15.141 0.000 -20.758) 25.693 1.455 ( 0.545 0.000 -3.516) 3.558 1.629 ( 0.710 -0.000 2.086) 2.204 1.849 ( -0.538 -0.000 6.832) 6.853 1.979 ( -0.245 -0.000 6.339) 6.344 2.091 ( 1.646 0.000 -6.214) 6.428 2.191 ( -2.284 0.000 -3.686) 4.336 2.233 ( -1.355 -0.000 3.112) 3.394 2.411 ( -0.507 -0.000 0.984) 1.106 2.532 ( -2.790 0.000 0.027) 2.790 2.558 ( 2.159 -0.000 6.592) 6.937 2.762 ( -5.521 0.000 0.270) 5.528 2.764 ( -1.355 0.000 -4.183) 4.397 2.912 ( 2.643 -0.000 3.607) 4.472 2.999 ( 0.351 0.000 -0.569) 0.669 3.022 ( -1.754 0.000 -5.488) 5.762 3.308 ( -0.791 -0.000 3.129) 3.227 3.340 ( 2.752 -0.000 0.052) 2.753 3.478 ( -0.224 0.000 -1.209) 1.229 3.563 ( -0.414 -0.000 4.329) 4.348 3.565 ( 9.027 -0.000 9.934) 13.423 4.031 ( 1.040 -0.000 0.986) 1.433 4.130 ( -0.365 0.000 -3.656) 3.674 4.255 ( 1.296 0.000 -1.533) 2.007 4.864 ( -5.832 0.000 -9.218) 10.908 5.051 ( 0.364 -0.000 1.898) 1.933 5.303 ( -10.126 0.000 -8.884) 13.470 5.649 ( 1.835 -0.000 3.526) 3.975 ======================= Grid point 2 (3/80) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 10.706 0.000 -8.775) 13.843 0.944 ( 10.500 0.000 -9.075) 13.878 1.361 ( 2.052 0.000 -12.827) 12.990 1.511 ( -2.957 0.000 -2.578) 3.923 1.588 ( 2.416 -0.000 2.674) 3.604 1.683 ( -0.698 -0.000 5.674) 5.717 1.818 ( -1.838 -0.000 7.959) 8.169 2.090 ( -1.416 -0.000 7.479) 7.612 2.200 ( -1.676 0.000 -2.846) 3.303 2.238 ( 1.495 0.000 -3.696) 3.986 2.438 ( 1.662 -0.000 -0.344) 1.697 2.480 ( -4.050 0.000 -2.288) 4.652 2.494 ( 1.423 -0.000 2.257) 2.669 2.692 ( 0.586 -0.000 1.443) 1.557 2.803 ( -1.731 0.000 -3.085) 3.538 2.906 ( 2.674 -0.000 2.695) 3.796 2.968 ( -0.238 -0.000 2.480) 2.491 3.024 ( -2.343 0.000 0.446) 2.385 3.203 ( -1.709 -0.000 3.671) 4.049 3.368 ( 0.256 -0.000 0.817) 0.856 3.484 ( 1.547 -0.000 1.892) 2.444 3.579 ( 3.940 -0.000 2.157) 4.492 3.596 ( 1.654 0.000 -6.298) 6.512 3.976 ( -0.506 -0.000 4.037) 4.068 4.190 ( -0.826 0.000 -3.463) 3.560 4.330 ( 1.169 0.000 -2.054) 2.363 4.979 ( -1.303 0.000 -8.677) 8.774 5.050 ( 2.723 -0.000 0.540) 2.776 5.284 ( -6.300 0.000 -5.034) 8.064 5.577 ( 1.848 -0.000 7.187) 7.421 ======================= Grid point 3 (4/80) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 7.463 0.000 -5.260) 9.130 1.221 ( 1.940 0.000 -1.749) 2.612 1.446 ( 0.774 0.000 -4.216) 4.286 1.463 ( -1.257 0.000 -0.775) 1.477 1.585 ( -2.660 -0.000 7.633) 8.084 1.595 ( -4.139 0.000 1.229) 4.318 1.721 ( 1.156 0.000 -6.587) 6.688 1.895 ( -0.057 -0.000 9.200) 9.200 2.247 ( 0.276 0.000 -2.003) 2.022 2.282 ( -0.424 -0.000 0.289) 0.514 2.441 ( 3.323 -0.000 3.055) 4.514 2.458 ( -3.622 0.000 -2.375) 4.331 2.543 ( 0.133 0.000 -4.459) 4.461 2.655 ( 0.009 -0.000 4.798) 4.798 2.841 ( -0.318 0.000 -2.401) 2.422 2.877 ( 0.762 -0.000 2.106) 2.239 2.987 ( 0.974 0.000 -1.569) 1.847 2.988 ( 0.289 -0.000 0.224) 0.365 3.141 ( 2.346 -0.000 0.228) 2.357 3.285 ( -4.098 -0.000 3.496) 5.387 3.519 ( 3.314 -0.000 -0.027) 3.314 3.581 ( -1.209 0.000 0.723) 1.408 3.764 ( -1.142 0.000 -8.194) 8.274 3.879 ( 2.186 -0.000 6.686) 7.035 4.262 ( 1.049 0.000 -3.396) 3.555 4.343 ( -1.169 -0.000 1.134) 1.628 5.124 ( 3.737 -0.000 -0.567) 3.780 5.142 ( 0.336 0.000 -5.288) 5.299 5.275 ( -5.355 0.000 -7.103) 8.896 5.424 ( 1.403 -0.000 10.275) 10.370 ======================= Grid point 7 (5/80) ======================= q-point: (-0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -0.000 -3.452 -12.734) 13.194 0.676 ( -0.000 -17.014 -8.550) 19.042 1.252 ( -0.000 -0.980 -25.463) 25.482 1.486 ( 0.000 7.744 -7.043) 10.468 1.571 ( 0.000 -0.700 4.649) 4.702 1.704 ( 0.000 -1.719 7.691) 7.881 1.797 ( 0.000 4.314 7.848) 8.956 2.141 ( 0.000 -0.628 6.565) 6.595 2.200 ( -0.000 -0.545 -5.089) 5.118 2.295 ( -0.000 -1.341 -2.174) 2.554 2.376 ( 0.000 -0.000 0.756) 0.756 2.437 ( 0.000 1.188 2.838) 3.077 2.612 ( -0.000 -2.615 -0.586) 2.680 2.729 ( 0.000 3.892 2.286) 4.514 2.787 ( 0.000 -0.882 1.945) 2.136 2.858 ( 0.000 3.399 -3.357) 4.777 2.976 ( 0.000 0.623 1.732) 1.840 3.084 ( 0.000 -0.378 2.903) 2.927 3.292 ( 0.000 -0.151 3.102) 3.106 3.316 ( 0.000 0.164 0.653) 0.673 3.359 ( 0.000 0.266 0.106) 0.286 3.489 ( 0.000 -4.463 6.197) 7.637 3.573 ( -0.000 -0.374 -7.551) 7.560 4.003 ( 0.000 2.453 0.798) 2.580 4.236 ( -0.000 -1.370 -3.547) 3.802 4.267 ( -0.000 -0.022 -1.633) 1.633 4.989 ( -0.000 0.934 -3.368) 3.495 4.991 ( 0.000 -0.539 0.871) 1.024 5.441 ( 0.000 5.453 -1.892) 5.771 5.544 ( 0.000 -1.342 5.415) 5.579 ======================= Grid point 8 (6/80) ======================= q-point: (-0.41 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 3.533 -7.445 -8.148) 11.588 0.991 ( 6.342 -2.815 -8.859) 11.253 1.447 ( 0.207 0.624 5.780) 5.818 1.545 ( -1.008 -3.572 5.374) 6.531 1.620 ( -1.346 4.410 -2.484) 5.237 1.638 ( 0.406 5.652 1.785) 5.941 1.727 ( -0.105 0.677 -14.521) 14.537 1.941 ( -2.072 -0.559 10.264) 10.486 2.273 ( 0.608 -1.250 -1.492) 2.039 2.306 ( -0.461 -3.158 -1.172) 3.400 2.365 ( -0.789 1.011 1.377) 1.881 2.448 ( 2.173 3.142 -1.039) 3.959 2.605 ( -1.821 -1.467 -1.069) 2.571 2.650 ( -1.368 -0.101 1.638) 2.136 2.814 ( 2.058 -0.331 0.402) 2.123 2.897 ( -2.505 3.103 -1.365) 4.215 2.929 ( 0.030 0.250 0.131) 0.284 3.003 ( 0.758 0.588 3.093) 3.238 3.193 ( -2.503 -0.788 1.355) 2.954 3.300 ( 1.798 2.662 3.888) 5.043 3.407 ( 2.904 -3.646 -0.239) 4.667 3.466 ( 5.413 -2.768 1.414) 6.242 3.743 ( -0.567 0.437 -8.494) 8.524 3.922 ( -2.631 2.214 4.411) 5.593 4.279 ( -0.605 -1.050 -1.826) 2.192 4.320 ( 1.523 0.243 -0.536) 1.633 4.988 ( 2.801 -2.670 1.119) 4.029 5.079 ( 1.378 2.641 -3.898) 4.906 5.413 ( -0.563 -1.951 5.794) 6.140 5.454 ( -2.905 2.721 -2.017) 4.462 ======================= Grid point 9 (7/80) ======================= q-point: ( 0.45 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 6.414 -2.468 1.867) 7.121 1.218 ( 3.343 2.657 -2.405) 4.901 1.358 ( 1.040 -3.560 6.214) 7.236 1.497 ( 1.662 -2.145 -0.685) 2.798 1.526 ( 0.213 0.414 -0.930) 1.040 1.628 ( -3.706 -0.783 7.654) 8.540 1.741 ( -1.440 5.786 -1.329) 6.109 1.947 ( -3.130 1.404 -10.305) 10.861 2.276 ( -0.892 0.229 2.198) 2.383 2.290 ( -0.846 -1.159 0.464) 1.508 2.359 ( 2.069 -3.330 0.295) 3.931 2.510 ( 1.717 4.083 2.350) 5.014 2.551 ( -1.675 -1.512 0.678) 2.357 2.618 ( 0.037 -0.492 -1.937) 1.999 2.830 ( -0.035 0.856 -0.243) 0.891 2.885 ( -1.067 2.493 -1.662) 3.181 2.967 ( -0.087 0.975 1.796) 2.045 3.001 ( 0.549 -0.442 -2.413) 2.514 3.191 ( 1.383 -3.799 -4.086) 5.748 3.299 ( 2.811 1.352 0.875) 3.240 3.425 ( 0.020 -1.072 1.149) 1.571 3.540 ( 2.589 -1.321 0.472) 2.944 3.749 ( -1.796 0.595 5.977) 6.269 3.917 ( 1.715 0.934 -6.142) 6.445 4.300 ( 0.127 -0.680 -0.618) 0.928 4.306 ( -0.658 0.831 2.774) 2.970 5.048 ( 4.505 -1.423 0.896) 4.809 5.148 ( 1.247 2.515 3.280) 4.317 5.243 ( -1.934 -3.082 5.860) 6.898 5.493 ( -2.043 1.402 -6.801) 7.238 ======================= Grid point 10 (8/80) ======================= q-point: ( 0.30 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 1.041 1.574 4.136) 4.546 1.200 ( 2.804 -2.097 6.318) 7.223 1.273 ( 1.097 -0.334 7.412) 7.500 1.324 ( 0.275 -1.158 4.421) 4.578 1.600 ( 0.629 1.620 -5.931) 6.180 1.737 ( -3.360 2.645 -3.518) 5.537 1.745 ( 2.433 -2.815 -7.869) 8.704 2.070 ( -1.458 1.034 -6.479) 6.721 2.202 ( 0.329 -0.008 4.002) 4.015 2.271 ( -0.277 0.050 1.069) 1.106 2.367 ( 0.868 -1.598 2.569) 3.148 2.441 ( 1.691 -1.247 3.388) 3.987 2.562 ( -1.496 0.077 -3.248) 3.577 2.688 ( -0.617 4.381 -1.983) 4.848 2.806 ( -1.083 1.316 1.155) 2.059 2.912 ( 0.993 -0.124 -0.287) 1.041 2.947 ( 0.401 0.627 -0.859) 1.136 3.002 ( -0.560 -1.296 0.364) 1.458 3.314 ( -3.788 -4.404 -3.357) 6.709 3.347 ( 2.617 -3.310 -3.941) 5.774 3.450 ( 3.641 5.577 -0.757) 6.703 3.530 ( -1.375 2.200 1.059) 2.802 3.648 ( 1.439 -2.851 3.215) 4.532 4.035 ( -0.072 -0.327 -3.281) 3.298 4.201 ( -1.304 0.423 4.070) 4.294 4.308 ( 0.976 0.350 1.532) 1.850 4.928 ( 0.427 -0.840 13.860) 13.892 5.101 ( 1.943 0.871 1.632) 2.682 5.173 ( -1.362 -0.960 0.433) 1.722 5.629 ( -0.394 0.471 -7.239) 7.265 ======================= Grid point 12 (9/80) ======================= q-point: ( 0.16 -0.02 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -9.741 -4.584 4.377) 11.621 0.910 ( -5.635 -1.208 10.950) 12.374 1.319 ( 3.173 3.719 1.670) 5.166 1.383 ( -0.817 -1.564 -2.885) 3.382 1.687 ( -3.555 0.477 -1.300) 3.816 1.750 ( 1.842 2.198 -6.018) 6.667 1.968 ( 2.082 -3.922 -6.094) 7.540 2.091 ( 1.577 -0.509 4.632) 4.920 2.170 ( -0.557 -0.307 0.706) 0.950 2.207 ( -2.740 2.983 -0.690) 4.109 2.322 ( 2.152 1.452 3.309) 4.206 2.418 ( 1.684 -1.883 2.169) 3.329 2.605 ( -0.977 3.450 -1.836) 4.028 2.695 ( -0.952 -0.763 -3.584) 3.786 2.769 ( -0.758 0.206 0.636) 1.011 2.915 ( 1.796 1.346 2.963) 3.717 2.986 ( 1.166 -1.320 0.936) 1.994 3.016 ( -0.999 0.386 -3.252) 3.424 3.350 ( -1.871 -1.971 -5.449) 6.089 3.424 ( 0.200 -1.629 -1.481) 2.211 3.491 ( -1.557 2.189 0.592) 2.751 3.517 ( 1.854 0.430 -0.356) 1.936 3.646 ( 1.131 -1.300 -0.831) 1.913 4.076 ( -1.214 0.337 -3.007) 3.261 4.124 ( 0.223 -0.229 2.134) 2.157 4.270 ( 0.540 1.001 3.131) 3.331 4.664 ( 1.838 0.589 13.380) 13.519 5.062 ( -1.010 1.375 1.480) 2.258 5.170 ( 1.236 -2.130 0.344) 2.487 5.735 ( -1.263 -0.049 -4.057) 4.250 ======================= Grid point 13 (10/80) ======================= q-point: ( 0.02 -0.02 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -11.329 -2.604 -0.000) 11.625 0.645 ( -10.010 -10.142 -0.000) 14.250 1.115 ( -19.462 -3.648 -0.000) 19.801 1.369 ( -1.033 6.254 0.000) 6.339 1.683 ( -0.243 -1.988 -0.000) 2.003 1.895 ( 3.712 1.480 0.000) 3.996 2.038 ( 0.104 1.705 0.000) 1.708 2.055 ( -2.033 0.437 0.000) 2.079 2.114 ( 0.441 -2.212 -0.000) 2.255 2.214 ( 0.278 2.158 0.000) 2.176 2.345 ( 3.556 0.848 0.000) 3.655 2.459 ( 4.922 0.362 -0.000) 4.935 2.627 ( 2.001 1.695 0.000) 2.623 2.730 ( -1.433 -0.821 -0.000) 1.652 2.766 ( -3.242 -2.077 -0.000) 3.850 2.875 ( 3.049 0.683 0.000) 3.125 2.984 ( -0.239 0.701 0.000) 0.740 3.020 ( -2.629 0.819 0.000) 2.753 3.389 ( -1.083 -1.718 -0.000) 2.031 3.412 ( -4.265 -0.536 0.000) 4.298 3.461 ( 0.995 -0.279 -0.000) 1.033 3.559 ( 0.682 0.999 0.000) 1.210 3.744 ( 5.714 1.685 0.000) 5.957 4.091 ( -0.366 0.119 0.000) 0.385 4.143 ( -0.674 3.059 0.000) 3.132 4.223 ( 0.248 0.199 0.000) 0.318 4.481 ( -0.634 -0.221 -0.000) 0.671 5.023 ( -1.619 1.779 0.000) 2.405 5.206 ( 3.119 -4.005 -0.000) 5.076 5.741 ( -2.227 -0.638 -0.000) 2.317 ======================= Grid point 14 (11/80) ======================= q-point: (-0.13 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -8.685 -7.285 -8.431) 14.127 0.595 ( -6.402 -11.825 -10.483) 17.050 0.867 ( -14.390 -7.227 -16.257) 22.882 1.371 ( -1.105 8.274 -3.839) 9.188 1.647 ( -0.736 -1.845 2.170) 2.942 1.845 ( 1.048 -0.046 6.521) 6.605 1.960 ( -0.871 3.296 6.521) 7.358 2.086 ( -1.756 0.616 -6.385) 6.651 2.182 ( 1.044 2.994 -3.067) 4.411 2.232 ( 2.924 -3.032 1.850) 4.601 2.414 ( 1.455 0.008 0.459) 1.526 2.544 ( 2.436 0.713 1.891) 3.165 2.567 ( -0.492 -2.022 5.128) 5.535 2.711 ( -0.140 2.724 -2.207) 3.509 2.766 ( 3.430 0.640 -1.136) 3.669 2.901 ( -2.602 1.020 3.038) 4.128 2.989 ( -0.102 0.849 -0.637) 1.067 3.030 ( 1.669 -0.596 -5.230) 5.522 3.325 ( -0.290 -1.648 3.592) 3.963 3.350 ( -2.310 -0.670 -0.677) 2.498 3.453 ( -2.055 2.182 2.425) 3.856 3.500 ( -2.762 1.016 -0.132) 2.946 3.665 ( -0.448 -4.081 9.672) 10.507 4.015 ( -1.192 1.286 1.341) 2.208 4.145 ( 0.583 -1.157 -3.561) 3.789 4.252 ( -1.077 0.419 -1.644) 2.009 4.822 ( 5.773 4.755 -13.293) 15.252 4.998 ( -2.605 2.719 -1.975) 4.252 5.316 ( 6.859 -0.592 -1.776) 7.110 5.659 ( -1.946 -0.855 3.471) 4.070 ======================= Grid point 15 (12/80) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.000 0.547 8.585) 8.602 1.041 ( 0.000 7.801 0.246) 7.805 1.454 ( 0.000 2.299 -2.157) 3.153 1.467 ( -0.000 -9.487 2.705) 9.865 1.552 ( -0.000 -5.040 -1.834) 5.363 1.638 ( 0.000 5.214 -3.596) 6.334 1.713 ( 0.000 -0.546 14.892) 14.902 1.997 ( -0.000 2.534 -11.032) 11.319 2.320 ( 0.000 4.414 2.167) 4.917 2.348 ( -0.000 -0.651 -0.953) 1.154 2.358 ( -0.000 -2.375 0.558) 2.440 2.360 ( -0.000 -1.008 0.475) 1.115 2.652 ( 0.000 1.639 0.147) 1.646 2.652 ( -0.000 -2.055 -0.126) 2.059 2.835 ( -0.000 -4.453 1.551) 4.715 2.843 ( 0.000 4.911 0.713) 4.962 2.922 ( -0.000 -0.957 -0.485) 1.073 2.974 ( -0.000 -0.001 -5.533) 5.533 3.247 ( -0.000 0.437 -0.973) 1.067 3.259 ( -0.000 -1.017 -1.895) 2.150 3.382 ( -0.000 -2.460 2.821) 3.743 3.451 ( -0.000 1.946 -3.947) 4.400 3.771 ( 0.000 2.487 8.005) 8.382 3.907 ( -0.000 -1.662 -4.734) 5.018 4.298 ( 0.000 -0.199 1.071) 1.089 4.302 ( 0.000 0.454 0.956) 1.058 4.999 ( -0.000 -3.882 1.743) 4.255 5.029 ( 0.000 4.604 -0.726) 4.661 5.394 ( -0.000 -5.913 3.856) 7.059 5.483 ( 0.000 3.841 -4.505) 5.921 ======================= Grid point 16 (13/80) ======================= q-point: ( 0.32 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 5.310 3.621 9.365) 11.359 1.001 ( 2.613 12.012 5.970) 13.666 1.303 ( 2.557 -0.525 15.974) 16.186 1.333 ( 0.943 -7.905 8.727) 11.813 1.588 ( 0.554 0.732 -5.728) 5.801 1.711 ( 2.398 -6.679 -7.598) 10.397 1.751 ( -1.049 4.605 -5.278) 7.083 2.141 ( -2.476 1.562 -4.519) 5.384 2.232 ( 0.346 2.403 3.707) 4.431 2.273 ( -1.997 -0.760 4.154) 4.671 2.397 ( 0.928 0.142 -1.007) 1.377 2.418 ( 0.031 -1.445 -4.118) 4.364 2.586 ( -2.431 -0.560 0.843) 2.633 2.673 ( -0.878 -0.564 -1.186) 1.580 2.805 ( 0.566 0.155 2.412) 2.483 2.853 ( 1.902 1.004 -0.689) 2.258 2.951 ( -0.350 -1.117 -1.975) 2.296 3.076 ( -1.451 0.029 -1.863) 2.361 3.264 ( -1.146 1.641 -3.786) 4.283 3.332 ( 1.492 -3.254 -3.684) 5.137 3.389 ( 4.020 -1.420 1.255) 4.444 3.548 ( -0.863 1.401 -0.694) 1.786 3.619 ( 1.793 1.855 3.037) 3.984 3.965 ( 0.208 -0.285 -2.269) 2.297 4.241 ( -1.023 0.816 3.597) 3.827 4.284 ( 1.232 -0.562 1.991) 2.408 4.959 ( -0.462 -1.170 5.561) 5.702 5.019 ( 2.035 -0.755 2.897) 3.620 5.300 ( -3.687 -3.292 0.959) 5.035 5.588 ( 1.143 1.605 -4.942) 5.321 ======================= Grid point 17 (14/80) ======================= q-point: ( 0.18 -0.04 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 9.349 3.149 8.466) 12.999 0.895 ( 5.696 9.131 6.769) 12.713 1.199 ( 6.207 -3.297 5.688) 9.042 1.277 ( 4.595 -2.578 0.131) 5.270 1.697 ( -0.041 2.094 -3.553) 4.125 1.815 ( -3.317 2.274 -4.872) 6.317 1.919 ( 3.652 -5.596 -5.970) 8.960 2.100 ( -0.131 -3.143 3.671) 4.835 2.126 ( 2.060 -0.690 6.872) 7.207 2.237 ( -3.527 5.484 -3.751) 7.522 2.352 ( -2.403 -1.411 2.372) 3.659 2.464 ( -2.656 -1.391 -0.537) 3.046 2.598 ( -0.893 2.206 -2.259) 3.281 2.700 ( 0.405 1.628 -4.173) 4.498 2.769 ( 0.377 1.003 1.258) 1.653 2.910 ( 0.034 -2.136 0.386) 2.171 2.973 ( 0.538 -0.735 -0.396) 0.993 3.008 ( -0.124 -0.444 2.097) 2.147 3.369 ( 0.557 0.590 -3.511) 3.604 3.408 ( 3.473 -0.096 -1.363) 3.732 3.455 ( -0.281 0.883 -1.300) 1.597 3.515 ( 0.502 -1.069 -0.819) 1.437 3.665 ( -1.209 -1.284 -2.500) 3.059 4.041 ( 2.103 0.391 -2.287) 3.132 4.142 ( -0.849 0.210 3.109) 3.230 4.253 ( 0.341 -0.860 2.608) 2.768 4.680 ( -2.064 -2.126 14.225) 14.530 5.028 ( 1.868 0.327 1.059) 2.172 5.233 ( -3.385 0.014 -0.738) 3.464 5.714 ( 1.712 0.823 -3.658) 4.122 ======================= Grid point 18 (15/80) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 3.984 1.140 0.000) 4.144 0.966 ( 4.920 6.514 0.000) 8.164 1.194 ( -0.939 -5.543 -0.000) 5.622 1.453 ( 7.416 -1.775 -0.000) 7.626 1.720 ( -1.053 2.718 0.000) 2.915 1.816 ( -2.753 0.857 0.000) 2.883 1.974 ( -0.927 -0.975 -0.000) 1.345 2.108 ( 3.999 -6.669 -0.000) 7.776 2.124 ( 3.071 -0.097 -0.000) 3.072 2.221 ( -3.098 6.148 0.000) 6.885 2.269 ( -2.339 -0.556 -0.000) 2.404 2.388 ( -1.838 0.055 0.000) 1.838 2.596 ( -0.853 1.026 0.000) 1.334 2.763 ( 0.580 0.769 0.000) 0.963 2.800 ( -1.889 -1.221 -0.000) 2.249 2.838 ( 0.868 0.820 0.000) 1.194 2.975 ( 0.361 -0.820 -0.000) 0.896 3.045 ( 1.148 -0.348 -0.000) 1.199 3.397 ( 0.221 -0.624 -0.000) 0.662 3.448 ( -0.588 0.097 0.000) 0.596 3.495 ( 0.573 1.025 0.000) 1.174 3.547 ( 0.780 -0.670 -0.000) 1.028 3.663 ( -0.793 -0.653 -0.000) 1.027 4.095 ( 0.201 -0.046 -0.000) 0.206 4.101 ( -0.082 -0.722 -0.000) 0.727 4.216 ( -0.048 -0.113 -0.000) 0.123 4.493 ( 0.209 0.114 0.000) 0.238 5.036 ( 0.332 0.454 0.000) 0.562 5.194 ( -1.150 -0.075 0.000) 1.153 5.780 ( 0.713 0.322 0.000) 0.782 ======================= Grid point 19 (16/80) ======================= q-point: (-0.11 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -4.458 -1.073 -10.559) 11.511 0.999 ( -3.996 -5.715 -3.309) 7.719 1.232 ( 0.801 4.889 -3.521) 6.078 1.394 ( -4.350 1.683 4.093) 6.206 1.691 ( -0.242 -1.302 3.102) 3.373 1.741 ( 3.518 -1.589 4.893) 6.232 1.987 ( -2.474 2.570 5.689) 6.715 2.095 ( 0.045 1.881 -4.250) 4.648 2.161 ( 0.097 -0.749 2.206) 2.332 2.197 ( -0.365 -2.365 -2.979) 3.821 2.308 ( 1.802 0.523 -3.285) 3.783 2.429 ( 0.814 0.616 -2.490) 2.691 2.580 ( 0.666 -1.266 1.325) 1.950 2.707 ( -0.228 -0.616 4.878) 4.922 2.770 ( 0.086 -0.420 -0.515) 0.670 2.895 ( 0.700 0.881 -2.417) 2.666 2.991 ( -0.669 0.899 -0.631) 1.286 3.014 ( -0.332 -0.260 2.360) 2.398 3.381 ( -0.452 -0.761 1.552) 1.787 3.446 ( 0.313 -0.638 0.280) 0.764 3.459 ( -1.320 0.523 3.459) 3.739 3.510 ( 0.506 0.783 2.046) 2.248 3.654 ( 0.060 0.570 0.254) 0.627 4.076 ( -1.167 -0.318 1.523) 1.945 4.127 ( 0.588 -0.052 -2.452) 2.522 4.255 ( 0.029 0.469 -2.990) 3.026 4.653 ( 0.689 0.580 -12.971) 13.002 5.052 ( -0.531 -0.302 -1.477) 1.598 5.190 ( 1.031 0.123 0.306) 1.082 5.738 ( -0.626 -0.358 3.991) 4.056 ======================= Grid point 20 (17/80) ======================= q-point: (-0.25 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -8.058 -3.948 -6.825) 11.274 1.078 ( -5.073 -6.911 -7.764) 11.566 1.334 ( -0.261 7.105 -5.596) 9.048 1.366 ( -1.641 1.577 -10.320) 10.568 1.591 ( 0.388 -0.666 5.822) 5.873 1.717 ( 2.447 -4.429 4.550) 6.805 1.767 ( -2.862 4.998 8.388) 10.175 2.090 ( 2.598 -1.576 6.424) 7.107 2.206 ( 1.453 0.095 -3.191) 3.508 2.271 ( -0.721 -0.697 -4.893) 4.995 2.397 ( 0.619 1.119 -1.812) 2.217 2.431 ( -1.458 2.027 1.433) 2.879 2.564 ( 0.266 -1.336 0.420) 1.426 2.646 ( 1.247 -0.784 1.482) 2.089 2.803 ( 0.860 -0.859 -1.504) 1.934 2.892 ( -1.901 0.280 1.820) 2.646 2.948 ( 0.095 0.711 0.873) 1.129 3.039 ( 1.952 -0.027 0.287) 1.973 3.268 ( -1.675 -3.693 4.017) 5.708 3.373 ( -2.457 3.878 4.121) 6.169 3.452 ( -1.522 2.281 -1.770) 3.264 3.513 ( 2.398 -1.553 -0.445) 2.892 3.653 ( -1.498 0.300 -2.068) 2.571 3.989 ( -2.151 -1.232 3.265) 4.100 4.216 ( 1.398 -0.950 -3.752) 4.115 4.304 ( -0.604 1.013 -1.894) 2.231 4.950 ( 0.462 1.146 -10.489) 10.562 5.062 ( -2.104 0.528 -2.123) 3.035 5.227 ( 3.185 1.364 -0.767) 3.548 5.609 ( -0.821 -1.234 6.371) 6.541 ======================= Grid point 21 (18/80) ======================= q-point: (-0.39 -0.04 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -3.490 -1.318 -8.041) 8.864 1.074 ( -3.276 -5.726 -0.088) 6.597 1.459 ( -0.628 -1.256 0.390) 1.457 1.478 ( -0.560 8.044 -3.716) 8.878 1.552 ( -0.243 4.508 3.518) 5.723 1.628 ( 1.148 -5.349 3.912) 6.726 1.712 ( 0.330 0.711 -12.492) 12.517 1.970 ( 2.464 -2.309 10.553) 11.080 2.299 ( 1.524 -1.191 -2.410) 3.091 2.333 ( 1.187 1.518 0.511) 1.994 2.375 ( -2.175 -3.319 -0.843) 4.057 2.389 ( -1.688 2.785 0.281) 3.268 2.616 ( 2.165 0.411 -1.715) 2.793 2.647 ( 1.183 0.607 1.274) 1.842 2.840 ( 0.155 0.964 -0.666) 1.182 2.846 ( -0.102 -1.743 0.336) 1.778 2.930 ( -1.231 -0.390 -1.008) 1.638 2.993 ( -1.294 0.504 4.584) 4.790 3.219 ( 1.287 -1.835 0.428) 2.282 3.250 ( 0.264 2.702 3.216) 4.209 3.439 ( -4.272 1.837 -2.759) 5.407 3.496 ( -3.051 -1.058 2.764) 4.250 3.754 ( 1.219 -1.927 -7.484) 7.824 3.890 ( 1.103 0.776 5.183) 5.355 4.297 ( 0.250 -0.881 -1.737) 1.964 4.311 ( -0.731 0.723 -0.398) 1.103 5.022 ( -2.219 3.227 -2.052) 4.422 5.051 ( -2.046 -3.911 0.351) 4.428 5.366 ( 2.602 5.041 -4.843) 7.459 5.477 ( 0.626 -3.217 5.569) 6.461 ======================= Grid point 22 (19/80) ======================= q-point: ( 0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.000 6.840 12.378) 14.143 0.527 ( 0.000 18.993 7.997) 20.608 0.704 ( 0.000 8.945 24.168) 25.770 1.359 ( -0.000 -8.908 4.733) 10.087 1.640 ( 0.000 1.854 -2.086) 2.791 1.854 ( -0.000 0.379 -6.164) 6.176 1.950 ( -0.000 -4.209 -6.901) 8.083 2.068 ( 0.000 -0.633 6.470) 6.501 2.193 ( -0.000 -3.393 3.465) 4.849 2.265 ( 0.000 3.909 -1.404) 4.154 2.430 ( -0.000 0.863 -3.558) 3.661 2.538 ( -0.000 0.548 -6.403) 6.427 2.597 ( 0.000 3.482 0.650) 3.542 2.692 ( -0.000 -6.670 5.082) 8.385 2.848 ( -0.000 -2.718 -0.971) 2.887 2.858 ( -0.000 -1.058 -4.163) 4.295 2.987 ( 0.000 -0.824 1.156) 1.419 3.048 ( 0.000 0.722 5.736) 5.781 3.307 ( 0.000 -0.224 1.027) 1.051 3.351 ( 0.000 2.124 -2.351) 3.168 3.373 ( -0.000 -0.247 -0.301) 0.389 3.485 ( 0.000 0.494 0.914) 1.039 3.658 ( -0.000 5.621 -11.589) 12.880 4.003 ( -0.000 -1.500 0.202) 1.513 4.151 ( 0.000 1.364 4.101) 4.322 4.239 ( 0.000 -0.200 0.993) 1.013 4.923 ( -0.000 -10.537 11.013) 15.242 4.934 ( 0.000 0.776 1.803) 1.963 5.418 ( -0.000 -3.777 0.036) 3.777 5.633 ( -0.000 0.401 -3.070) 3.096 ======================= Grid point 23 (20/80) ======================= q-point: ( 0.05 -0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 12.853 4.975 0.000) 13.783 0.450 ( 11.060 11.540 0.000) 15.984 0.713 ( 17.843 15.896 0.000) 23.896 1.331 ( 2.135 -8.496 -0.000) 8.760 1.669 ( 0.880 2.036 0.000) 2.218 1.948 ( -1.547 -0.681 -0.000) 1.690 1.982 ( 2.534 -0.277 -0.000) 2.549 2.073 ( -0.866 -2.195 -0.000) 2.359 2.098 ( 1.003 -4.329 -0.000) 4.444 2.258 ( -2.648 2.853 0.000) 3.893 2.405 ( -2.390 -2.264 -0.000) 3.292 2.566 ( -5.297 -0.154 0.000) 5.300 2.652 ( 1.937 -0.719 -0.000) 2.066 2.703 ( 2.810 3.270 0.000) 4.312 2.721 ( -2.749 0.011 0.000) 2.749 2.927 ( -1.999 -0.369 -0.000) 2.033 2.958 ( 3.299 -1.142 -0.000) 3.491 2.972 ( 0.700 -0.396 -0.000) 0.804 3.329 ( 3.346 -0.767 -0.000) 3.432 3.379 ( 0.283 3.236 0.000) 3.249 3.479 ( -0.730 0.483 0.000) 0.875 3.516 ( 6.027 -5.752 -0.000) 8.331 3.877 ( -6.867 -2.851 -0.000) 7.436 4.084 ( 0.303 -0.198 -0.000) 0.362 4.112 ( 2.096 -1.714 -0.000) 2.708 4.227 ( -0.160 -0.300 -0.000) 0.340 4.469 ( 0.479 0.341 0.000) 0.588 4.973 ( 3.566 -1.893 -0.000) 4.037 5.302 ( -6.995 5.288 0.000) 8.769 5.697 ( 2.093 0.759 0.000) 2.226 ======================= Grid point 24 (21/80) ======================= q-point: (-0.09 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 10.331 7.413 -5.350) 13.795 0.755 ( 8.957 4.013 -11.126) 14.837 1.174 ( 14.453 2.913 -5.926) 15.890 1.388 ( 0.027 -6.603 -2.105) 6.930 1.660 ( 0.386 1.702 2.254) 2.851 1.805 ( -2.944 -0.812 6.440) 7.127 1.978 ( 0.652 -0.395 6.004) 6.052 2.131 ( 2.320 -0.119 -6.041) 6.472 2.146 ( -2.787 0.813 -2.553) 3.866 2.183 ( -0.694 -2.003 3.051) 3.715 2.373 ( -2.555 -1.030 -2.289) 3.581 2.472 ( -3.591 1.007 -1.222) 3.925 2.592 ( 0.838 -1.433 5.337) 5.589 2.686 ( -0.564 -0.142 1.418) 1.533 2.756 ( 0.533 0.409 -1.689) 1.817 2.946 ( 0.207 -1.947 -0.407) 2.000 2.981 ( 0.340 -0.133 0.197) 0.415 3.007 ( -0.395 0.421 -1.025) 1.177 3.327 ( 0.451 2.623 5.698) 6.289 3.410 ( 2.469 1.228 0.029) 2.757 3.460 ( 0.516 -1.849 -0.459) 1.973 3.539 ( 0.172 -1.108 1.485) 1.861 3.664 ( -0.620 0.983 4.107) 4.269 4.046 ( 1.715 -0.812 3.470) 3.955 4.132 ( -0.572 0.754 -2.532) 2.703 4.270 ( 0.590 -0.916 -2.586) 2.806 4.721 ( -4.097 -2.236 -14.993) 15.703 5.037 ( 1.516 -1.430 -1.200) 2.405 5.214 ( -3.440 2.106 -1.030) 4.162 5.700 ( 2.071 0.689 3.831) 4.409 ======================= Grid point 25 (22/80) ======================= q-point: (-0.23 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 8.166 3.012 -5.941) 10.538 1.157 ( 8.169 1.875 -10.101) 13.125 1.337 ( -5.435 1.826 -2.732) 6.351 1.400 ( -4.186 -3.151 -3.461) 6.280 1.617 ( -0.136 -3.198 5.891) 6.704 1.659 ( 2.437 -1.031 1.427) 3.006 1.803 ( -2.197 2.597 8.935) 9.561 2.053 ( 0.009 -1.453 7.270) 7.414 2.204 ( 0.078 0.288 -3.867) 3.879 2.264 ( 0.642 0.789 -2.383) 2.591 2.397 ( -1.726 -0.516 -3.661) 4.080 2.475 ( -1.553 1.667 -3.173) 3.907 2.523 ( 2.247 0.156 4.091) 4.670 2.669 ( 0.753 -3.540 0.674) 3.681 2.791 ( 0.268 -0.592 -1.251) 1.410 2.931 ( -0.002 -0.184 4.106) 4.110 2.954 ( -0.438 -1.230 -1.033) 1.665 3.001 ( -0.670 0.962 -0.107) 1.177 3.236 ( 2.951 4.010 4.438) 6.669 3.393 ( -1.925 3.841 1.752) 4.639 3.491 ( 2.339 -2.917 0.974) 3.864 3.524 ( -2.968 -5.069 -1.001) 5.959 3.663 ( 0.350 2.168 -3.197) 3.878 4.009 ( 2.128 1.343 3.914) 4.653 4.187 ( 0.030 0.187 -3.599) 3.604 4.325 ( -0.543 -0.973 -1.770) 2.091 4.946 ( -1.286 -0.042 -12.748) 12.813 5.101 ( 1.649 -0.513 -2.012) 2.651 5.186 ( -2.562 0.110 -1.374) 2.909 5.613 ( 1.111 0.205 7.518) 7.602 ======================= Grid point 26 (23/80) ======================= q-point: (-0.38 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -4.522 1.473 -1.841) 5.100 1.239 ( 0.751 1.786 -0.550) 2.014 1.404 ( -3.604 -0.810 -4.477) 5.804 1.499 ( 1.873 -0.899 -2.650) 3.367 1.529 ( 3.156 0.197 -3.667) 4.842 1.573 ( -2.416 3.013 6.668) 7.706 1.712 ( 1.299 -4.503 -2.398) 5.265 1.894 ( 2.039 -1.649 9.939) 10.279 2.264 ( 0.305 0.103 -1.920) 1.947 2.281 ( 0.116 0.926 0.169) 0.948 2.412 ( -3.149 2.740 -1.988) 4.624 2.513 ( 2.447 1.238 1.757) 3.257 2.533 ( -0.845 -0.847 -4.714) 4.864 2.625 ( -0.372 -2.121 3.685) 4.268 2.823 ( 0.426 -1.675 -0.749) 1.883 2.865 ( 0.768 -2.263 2.462) 3.431 2.970 ( -0.550 -0.368 -1.312) 1.469 2.999 ( 0.562 -0.098 0.582) 0.816 3.253 ( -4.355 5.189 4.435) 8.097 3.291 ( 4.286 5.550 -1.185) 7.112 3.452 ( -4.106 -5.722 -0.616) 7.069 3.542 ( 2.626 -3.332 -0.160) 4.245 3.757 ( -2.075 2.476 -6.789) 7.518 3.935 ( 0.395 0.769 6.360) 6.419 4.283 ( 1.420 -0.841 -3.464) 3.837 4.310 ( -0.915 -0.203 1.264) 1.574 5.129 ( -2.768 0.479 -1.034) 2.993 5.171 ( -0.932 -0.852 -1.872) 2.258 5.206 ( 1.031 1.183 -9.927) 10.051 5.454 ( 1.686 -0.526 9.378) 9.543 ======================= Grid point 28 (24/80) ======================= q-point: ( 0.48 -0.05 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -6.727 4.592 7.011) 10.746 1.134 ( -7.542 2.050 5.939) 9.816 1.455 ( -0.473 0.249 -4.392) 4.425 1.511 ( 2.562 2.366 -2.468) 4.272 1.582 ( 2.440 -4.449 2.011) 5.458 1.639 ( 0.321 -2.794 -2.073) 3.494 1.716 ( 0.887 -1.005 8.376) 8.483 1.896 ( 2.108 -0.408 -9.902) 10.132 2.268 ( 0.537 0.889 1.859) 2.129 2.299 ( 0.680 1.551 0.879) 1.908 2.386 ( -2.799 0.851 -2.326) 3.737 2.484 ( -1.156 -2.973 2.148) 3.846 2.560 ( 1.971 1.980 1.596) 3.217 2.638 ( 0.439 -1.162 -2.298) 2.612 2.834 ( 0.453 -1.575 0.257) 1.659 2.856 ( 0.721 -1.136 -0.200) 1.360 2.951 ( -1.726 0.638 1.131) 2.160 3.004 ( 0.319 0.423 -1.559) 1.646 3.159 ( 0.558 2.170 -0.903) 2.415 3.354 ( -2.956 -1.597 -3.849) 5.108 3.434 ( 0.343 1.520 0.282) 1.584 3.556 ( -2.454 -0.206 -0.792) 2.587 3.752 ( -1.598 -0.239 7.723) 7.890 3.882 ( 0.640 0.140 -5.138) 5.179 4.264 ( 0.688 0.903 2.627) 2.862 4.341 ( -0.347 -0.938 -0.373) 1.067 5.058 ( -3.979 1.803 -0.022) 4.368 5.113 ( -1.801 -1.438 4.390) 4.958 5.358 ( 4.695 -2.530 5.214) 7.458 5.423 ( 0.116 1.788 -8.438) 8.626 ======================= Grid point 29 (25/80) ======================= q-point: ( 0.34 -0.05 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -4.838 8.706 9.800) 13.973 0.796 ( -8.522 7.642 9.594) 14.935 1.293 ( -3.775 0.812 21.696) 22.037 1.480 ( 0.581 -6.992 5.985) 9.222 1.578 ( -0.537 0.589 -4.443) 4.514 1.696 ( 0.861 1.404 -7.315) 7.498 1.809 ( -1.005 -3.483 -7.911) 8.702 2.117 ( 2.065 0.374 -6.762) 7.080 2.211 ( -1.010 0.314 4.837) 4.951 2.267 ( 2.380 1.278 2.610) 3.757 2.397 ( -1.669 -0.050 -1.158) 2.032 2.447 ( -0.943 -1.645 -2.441) 3.091 2.577 ( 3.180 1.510 1.547) 3.845 2.688 ( 1.804 -0.984 -2.404) 3.162 2.819 ( -0.255 -1.968 1.807) 2.684 2.857 ( -1.136 -0.589 -0.048) 1.281 2.968 ( 0.520 -0.726 -2.345) 2.509 3.071 ( 1.488 0.433 -1.807) 2.380 3.243 ( 2.213 0.373 -3.322) 4.009 3.378 ( -2.489 2.306 1.378) 3.662 3.390 ( -3.222 -3.172 -3.709) 5.848 3.524 ( -2.450 2.167 -2.949) 4.404 3.578 ( -1.290 1.560 5.413) 5.779 3.986 ( 1.239 -1.716 -1.967) 2.889 4.222 ( 1.089 1.154 3.492) 3.836 4.292 ( -1.842 -0.246 1.967) 2.706 4.979 ( 0.336 -1.081 4.431) 4.573 5.017 ( -1.871 0.728 0.022) 2.008 5.375 ( 5.599 -4.333 3.378) 7.845 5.560 ( -1.265 1.427 -5.913) 6.213 ======================= Grid point 30 (26/80) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( -0.000 0.000 -11.828) 11.828 0.330 ( -0.000 0.000 -15.489) 15.489 0.647 ( -0.000 0.000 -30.444) 30.444 1.448 ( -0.000 0.000 -4.297) 4.297 1.622 ( 0.000 -0.000 1.884) 1.884 1.852 ( 0.000 -0.000 6.392) 6.392 1.980 ( 0.000 -0.000 6.749) 6.749 2.074 ( -0.000 0.000 -6.434) 6.434 2.215 ( -0.000 0.000 -4.198) 4.198 2.250 ( 0.000 -0.000 3.074) 3.074 2.414 ( 0.000 -0.000 3.350) 3.350 2.535 ( 0.000 -0.000 5.771) 5.771 2.552 ( -0.000 0.000 -1.169) 1.169 2.783 ( -0.000 0.000 -5.516) 5.516 2.870 ( 0.000 -0.000 4.699) 4.699 2.881 ( 0.000 -0.000 5.411) 5.411 3.002 ( 0.000 -0.000 0.117) 0.117 3.039 ( -0.000 0.000 -5.634) 5.634 3.309 ( -0.000 0.000 -0.319) 0.319 3.334 ( 0.000 -0.000 1.236) 1.236 3.375 ( -0.000 0.000 -0.431) 0.431 3.481 ( -0.000 0.000 -1.016) 1.016 3.566 ( 0.000 -0.000 5.645) 5.645 4.021 ( -0.000 0.000 -0.975) 0.975 4.134 ( -0.000 0.000 -4.107) 4.107 4.241 ( -0.000 0.000 -0.884) 0.884 4.927 ( -0.000 0.000 -2.393) 2.393 5.047 ( 0.000 -0.000 2.498) 2.498 5.483 ( -0.000 0.000 -0.445) 0.445 5.630 ( 0.000 -0.000 3.338) 3.338 ======================= Grid point 31 (27/80) ======================= q-point: (-0.21 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 8.140 0.000 -11.461) 14.057 0.740 ( 9.299 0.000 -11.324) 14.652 1.285 ( 3.919 0.000 -23.088) 23.418 1.551 ( -1.264 0.000 -4.963) 5.121 1.566 ( 0.428 -0.000 4.023) 4.046 1.691 ( -0.147 -0.000 7.593) 7.595 1.833 ( 0.024 -0.000 7.649) 7.649 2.124 ( -1.717 -0.000 7.113) 7.317 2.210 ( 1.248 0.000 -4.285) 4.463 2.248 ( -2.534 0.000 -1.781) 3.097 2.397 ( 1.954 -0.000 0.767) 2.099 2.466 ( 1.283 -0.000 1.427) 1.919 2.556 ( -2.944 0.000 -1.675) 3.387 2.699 ( -1.932 -0.000 3.540) 4.033 2.850 ( 3.034 -0.000 2.445) 3.896 2.858 ( -3.282 0.000 -4.463) 5.540 2.975 ( -0.365 -0.000 2.463) 2.490 3.066 ( -1.602 -0.000 1.729) 2.357 3.247 ( -2.558 -0.000 2.755) 3.760 3.342 ( 1.916 -0.000 -0.539) 1.990 3.454 ( 1.524 -0.000 4.637) 4.881 3.460 ( 7.099 -0.000 3.226) 7.798 3.573 ( 0.356 0.000 -7.181) 7.189 4.006 ( -1.965 -0.000 1.817) 2.677 4.210 ( -0.893 0.000 -3.565) 3.675 4.294 ( 2.130 0.000 -1.901) 2.855 4.995 ( -0.343 0.000 -5.416) 5.427 5.003 ( 1.829 -0.000 2.371) 2.994 5.421 ( -6.665 0.000 -3.614) 7.582 5.545 ( 1.298 -0.000 6.411) 6.541 ======================= Grid point 32 (28/80) ======================= q-point: (-0.36 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 8.206 0.000 -7.538) 11.142 1.110 ( 7.586 0.000 -7.290) 10.521 1.460 ( -0.642 -0.000 4.160) 4.209 1.486 ( -1.090 -0.000 3.884) 4.034 1.624 ( -1.682 -0.000 3.649) 4.018 1.664 ( -2.500 0.000 -2.762) 3.725 1.723 ( -0.865 0.000 -9.162) 9.203 1.910 ( -1.445 -0.000 9.403) 9.514 2.249 ( -0.604 0.000 -1.907) 2.000 2.287 ( 0.290 0.000 -0.948) 0.991 2.382 ( 2.136 -0.000 3.309) 3.939 2.526 ( -3.314 0.000 -1.710) 3.729 2.527 ( 1.593 0.000 -2.971) 3.371 2.649 ( 0.511 -0.000 3.312) 3.351 2.858 ( 1.420 -0.000 1.626) 2.159 2.865 ( -2.262 0.000 -2.499) 3.371 2.944 ( 1.974 -0.000 -1.158) 2.289 2.995 ( -0.859 -0.000 1.181) 1.461 3.148 ( -1.913 -0.000 1.728) 2.578 3.334 ( -0.301 -0.000 2.641) 2.658 3.464 ( 2.064 -0.000 -0.170) 2.071 3.533 ( 5.962 -0.000 2.568) 6.492 3.761 ( 1.033 0.000 -8.720) 8.781 3.880 ( -2.406 -0.000 5.286) 5.808 4.256 ( -0.393 0.000 -2.685) 2.714 4.350 ( 0.615 -0.000 0.343) 0.704 5.041 ( 4.433 -0.000 0.364) 4.448 5.127 ( 1.093 0.000 -5.522) 5.629 5.386 ( -5.619 0.000 -5.077) 7.573 5.402 ( 0.871 -0.000 9.575) 9.615 ======================= Grid point 33 (29/80) ======================= q-point: ( 0.50 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 6.051 -0.000 -0.359) 6.061 1.220 ( -3.304 -0.000 2.408) 4.088 1.425 ( 3.327 -0.000 5.112) 6.100 1.514 ( -0.944 -0.000 3.835) 3.950 1.528 ( 1.497 0.000 -3.063) 3.409 1.529 ( -1.082 0.000 -0.739) 1.311 1.761 ( -2.487 -0.000 1.544) 2.928 1.910 ( -1.614 0.000 -9.687) 9.821 2.257 ( -0.751 -0.000 2.072) 2.204 2.278 ( -0.057 0.000 -1.049) 1.051 2.383 ( 3.789 -0.000 2.652) 4.625 2.499 ( -2.116 0.000 -1.451) 2.566 2.544 ( -0.485 -0.000 5.000) 5.024 2.645 ( 1.210 0.000 -5.218) 5.357 2.843 ( -0.316 -0.000 1.313) 1.351 2.893 ( -0.836 0.000 -2.672) 2.799 2.977 ( 0.788 -0.000 1.255) 1.482 2.999 ( -0.451 -0.000 0.580) 0.735 3.200 ( 3.869 0.000 -5.180) 6.466 3.230 ( -5.013 0.000 0.942) 5.101 3.524 ( 3.477 -0.000 -0.455) 3.507 3.562 ( 0.445 -0.000 1.262) 1.338 3.729 ( 1.000 -0.000 7.208) 7.277 3.924 ( -1.445 0.000 -6.660) 6.815 4.291 ( -1.616 -0.000 3.643) 3.986 4.314 ( 1.470 0.000 -1.377) 2.014 5.124 ( 3.117 -0.000 0.929) 3.253 5.181 ( -1.894 0.000 0.223) 1.907 5.193 ( 2.017 -0.000 11.727) 11.899 5.459 ( -2.121 0.000 -9.297) 9.536 ======================= Grid point 34 (30/80) ======================= q-point: ( 0.36 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -9.789 -0.000 6.740) 11.885 1.138 ( -8.810 -0.000 8.729) 12.402 1.317 ( 6.067 -0.000 3.432) 6.971 1.429 ( 5.205 -0.000 2.517) 5.781 1.664 ( 1.284 0.000 -5.249) 5.404 1.673 ( -5.332 0.000 -0.520) 5.358 1.761 ( 3.544 0.000 -8.450) 9.163 2.074 ( 0.198 0.000 -7.514) 7.516 2.189 ( -0.237 -0.000 3.809) 3.816 2.265 ( -1.220 -0.000 1.914) 2.269 2.404 ( 3.652 -0.000 2.410) 4.376 2.448 ( 0.516 -0.000 4.285) 4.316 2.527 ( -1.925 0.000 -4.876) 5.242 2.712 ( -1.478 0.000 -0.407) 1.533 2.795 ( -0.699 -0.000 1.863) 1.990 2.934 ( 0.380 0.000 -3.135) 3.158 2.970 ( -0.249 0.000 -0.385) 0.459 2.986 ( 1.290 -0.000 0.869) 1.556 3.200 ( -1.982 0.000 -5.074) 5.448 3.352 ( 1.654 0.000 -2.802) 3.253 3.518 ( -1.767 0.000 0.218) 1.780 3.597 ( 1.771 -0.000 -0.930) 2.000 3.615 ( 0.121 -0.000 5.637) 5.639 3.995 ( -2.049 0.000 -4.590) 5.027 4.185 ( -0.424 -0.000 3.669) 3.694 4.335 ( 0.605 -0.000 1.803) 1.901 4.946 ( 1.820 -0.000 12.271) 12.405 5.106 ( -2.817 0.000 1.077) 3.016 5.185 ( 3.997 -0.000 2.890) 4.933 5.612 ( -1.514 0.000 -7.649) 7.797 ======================= Grid point 35 (31/80) ======================= q-point: ( 0.21 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -12.601 0.000 6.349) 14.110 0.726 ( -10.517 -0.000 11.198) 15.362 1.144 ( -16.071 0.000 6.826) 17.461 1.455 ( 1.227 -0.000 2.014) 2.358 1.642 ( -0.655 0.000 -2.050) 2.152 1.822 ( 2.023 0.000 -6.805) 7.099 1.963 ( 1.539 0.000 -5.829) 6.029 2.132 ( -2.286 -0.000 5.132) 5.618 2.134 ( 3.038 -0.000 3.359) 4.529 2.216 ( -0.009 0.000 -3.550) 3.550 2.387 ( 1.799 -0.000 2.829) 3.353 2.452 ( 4.429 -0.000 0.077) 4.430 2.609 ( -2.734 0.000 -7.279) 7.775 2.695 ( 1.891 -0.000 1.795) 2.607 2.752 ( -0.284 -0.000 1.627) 1.652 2.972 ( -2.797 0.000 -3.170) 4.228 2.977 ( 2.523 -0.000 4.935) 5.542 3.002 ( 0.305 0.000 -0.838) 0.891 3.301 ( -0.333 0.000 -5.100) 5.111 3.393 ( -1.870 0.000 -1.653) 2.495 3.483 ( -1.043 -0.000 2.112) 2.355 3.549 ( 0.949 0.000 -1.239) 1.561 3.651 ( -0.569 0.000 -5.742) 5.770 4.057 ( -1.396 0.000 -4.371) 4.588 4.123 ( 0.279 -0.000 2.726) 2.741 4.280 ( -0.824 -0.000 2.438) 2.573 4.745 ( 5.223 -0.000 14.803) 15.698 5.062 ( -0.815 0.000 -0.514) 0.964 5.182 ( 3.260 -0.000 4.248) 5.354 5.693 ( -2.407 0.000 -3.896) 4.580 ======================= Grid point 36 (32/80) ======================= q-point: ( 0.07 -0.07 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( -13.606 -0.000 0.000) 13.606 0.309 ( -15.046 -0.000 0.000) 15.046 0.571 ( -27.891 -0.000 0.000) 27.891 1.418 ( -1.406 -0.000 0.000) 1.406 1.652 ( -0.877 -0.000 0.000) 0.877 1.958 ( 0.649 0.000 -0.000) 0.649 1.984 ( -2.533 -0.000 0.000) 2.533 2.094 ( 0.933 0.000 -0.000) 0.933 2.102 ( 1.432 0.000 -0.000) 1.432 2.263 ( 1.326 0.000 -0.000) 1.326 2.427 ( 3.345 0.000 -0.000) 3.345 2.572 ( 5.179 0.000 -0.000) 5.179 2.667 ( -3.623 -0.000 0.000) 3.623 2.685 ( 1.331 0.000 -0.000) 1.331 2.706 ( -0.023 -0.000 0.000) 0.023 2.930 ( 1.829 0.000 -0.000) 1.829 2.968 ( -3.182 -0.000 0.000) 3.182 2.977 ( -1.168 -0.000 0.000) 1.168 3.338 ( -3.244 -0.000 0.000) 3.244 3.346 ( -0.130 -0.000 0.000) 0.130 3.475 ( 0.649 0.000 -0.000) 0.649 3.615 ( 1.862 0.000 -0.000) 1.862 3.897 ( 7.078 0.000 -0.000) 7.078 4.086 ( -0.271 -0.000 0.000) 0.271 4.138 ( -3.499 -0.000 0.000) 3.499 4.230 ( 0.195 0.000 -0.000) 0.195 4.466 ( -0.523 -0.000 0.000) 0.523 5.072 ( 0.260 0.000 -0.000) 0.260 5.145 ( 0.430 0.000 -0.000) 0.430 5.686 ( -2.011 -0.000 0.000) 2.011 ======================= Grid point 37 (33/80) ======================= q-point: (-0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.000 -10.485 -7.667) 12.989 0.917 ( -0.000 -1.806 -11.150) 11.295 1.446 ( 0.000 0.766 6.107) 6.155 1.555 ( 0.000 -3.730 6.159) 7.201 1.630 ( 0.000 7.261 -4.406) 8.493 1.635 ( 0.000 3.897 5.228) 6.521 1.726 ( -0.000 0.552 -18.820) 18.828 1.964 ( 0.000 -0.831 10.662) 10.695 2.260 ( -0.000 -2.173 -1.662) 2.735 2.316 ( -0.000 -2.464 -0.019) 2.464 2.390 ( 0.000 1.168 -0.842) 1.440 2.412 ( 0.000 2.885 0.112) 2.887 2.618 ( -0.000 -1.987 -0.115) 1.990 2.684 ( 0.000 1.324 1.131) 1.741 2.779 ( -0.000 -2.261 -0.395) 2.295 2.919 ( 0.000 3.711 -1.251) 3.917 2.951 ( 0.000 2.913 -0.545) 2.963 2.980 ( 0.000 0.492 5.385) 5.408 3.236 ( 0.000 -0.628 1.783) 1.891 3.276 ( 0.000 0.983 2.472) 2.661 3.381 ( -0.000 -5.053 4.330) 6.655 3.385 ( -0.000 -1.568 -2.329) 2.807 3.753 ( -0.000 0.121 -8.656) 8.657 3.954 ( 0.000 3.007 4.170) 5.141 4.287 ( -0.000 -1.132 -1.262) 1.695 4.298 ( -0.000 -0.116 -1.131) 1.137 4.958 ( -0.000 -3.039 1.563) 3.417 5.065 ( 0.000 3.107 -3.694) 4.827 5.417 ( 0.000 -3.189 6.632) 7.359 5.487 ( 0.000 4.023 -2.451) 4.711 ======================= Grid point 38 (34/80) ======================= q-point: ( 0.52 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 3.713 -2.781 2.597) 5.316 1.146 ( 3.175 1.992 -5.459) 6.621 1.344 ( 0.482 -4.524 6.005) 7.534 1.473 ( 0.534 -3.357 -0.816) 3.496 1.525 ( 0.194 3.200 2.140) 3.855 1.669 ( -0.680 -1.186 11.778) 11.857 1.762 ( -0.590 5.987 -3.047) 6.744 2.009 ( -2.868 1.711 -11.072) 11.564 2.290 ( -0.559 -1.446 -0.160) 1.559 2.319 ( -0.878 -1.670 0.656) 1.997 2.333 ( -0.463 -1.124 0.931) 1.531 2.462 ( 2.875 5.196 0.124) 5.940 2.597 ( -2.473 -1.415 3.023) 4.154 2.627 ( -1.464 -1.492 -1.287) 2.455 2.814 ( 1.909 -0.610 -0.093) 2.006 2.903 ( -0.748 1.466 -0.235) 1.662 2.956 ( 1.141 2.941 1.139) 3.354 2.990 ( 0.296 0.979 -4.312) 4.431 3.199 ( -1.761 -2.912 -1.989) 3.941 3.255 ( 0.982 1.720 0.099) 1.983 3.369 ( 4.618 -4.439 2.414) 6.845 3.488 ( 2.614 -1.767 -2.510) 4.032 3.801 ( -2.632 2.745 6.762) 7.758 3.895 ( 0.144 0.871 -5.478) 5.549 4.296 ( 0.366 -0.778 0.185) 0.879 4.309 ( 0.282 0.315 1.652) 1.706 4.970 ( 3.039 -2.288 0.526) 3.840 5.124 ( 0.982 4.081 1.446) 4.440 5.276 ( -1.293 -4.859 4.752) 6.918 5.528 ( -1.381 2.168 -4.047) 4.794 ======================= Grid point 39 (35/80) ======================= q-point: ( 0.38 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 8.490 0.719 5.590) 10.190 1.197 ( 3.235 3.802 7.506) 9.014 1.225 ( -0.535 -2.430 3.820) 4.559 1.335 ( 0.929 -1.688 10.235) 10.415 1.600 ( -0.321 0.202 -5.648) 5.661 1.670 ( 3.879 -5.164 -7.532) 9.922 1.815 ( -2.890 5.556 -3.821) 7.336 2.105 ( -2.112 0.104 -3.388) 3.994 2.205 ( -1.122 -0.847 3.765) 4.019 2.281 ( -0.691 1.462 0.052) 1.617 2.369 ( -0.739 -2.177 -0.662) 2.392 2.415 ( 0.628 -0.103 3.309) 3.370 2.580 ( -0.251 1.192 -2.294) 2.597 2.679 ( 1.196 1.917 -3.397) 4.080 2.824 ( -0.203 0.766 1.247) 1.477 2.906 ( -0.215 2.272 1.482) 2.721 2.937 ( 0.525 -0.433 -1.103) 1.296 3.025 ( -1.822 -1.772 0.683) 2.632 3.294 ( 2.428 -2.313 -4.480) 5.596 3.330 ( 1.868 -0.560 -3.576) 4.073 3.412 ( 1.313 0.568 -1.088) 1.797 3.541 ( -0.393 -0.189 -0.262) 0.509 3.636 ( -0.461 -0.701 4.219) 4.302 4.011 ( 2.087 0.975 -2.991) 3.775 4.229 ( -1.352 0.473 4.286) 4.519 4.291 ( 0.767 -0.385 1.619) 1.832 4.928 ( -0.408 -1.172 12.583) 12.644 5.048 ( 2.970 -0.699 0.904) 3.182 5.215 ( -2.579 -0.191 -0.178) 2.592 5.628 ( 0.459 0.839 -5.937) 6.014 ======================= Grid point 40 (36/80) ======================= q-point: ( 0.23 -0.09 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 2.582 0.731 10.761) 11.091 1.061 ( -6.033 0.130 3.045) 6.759 1.192 ( 7.690 1.531 3.117) 8.438 1.328 ( 4.898 -4.602 -3.275) 7.476 1.722 ( 0.262 2.188 -5.000) 5.464 1.799 ( -5.428 3.470 -3.228) 7.206 1.900 ( 4.403 -5.680 -5.744) 9.200 2.072 ( 0.794 -0.301 5.930) 5.990 2.153 ( 2.169 -1.258 1.419) 2.881 2.266 ( -3.045 2.657 -1.135) 4.198 2.308 ( -0.790 1.722 1.605) 2.484 2.409 ( -0.782 -1.457 0.583) 1.753 2.634 ( -1.484 3.755 -2.045) 4.526 2.717 ( -1.434 0.445 -2.223) 2.682 2.783 ( -0.569 0.984 0.648) 1.308 2.886 ( 1.222 0.028 1.635) 2.041 2.960 ( 1.006 -2.407 1.128) 2.842 3.017 ( 0.839 0.060 -2.049) 2.215 3.378 ( 0.195 -0.332 -1.875) 1.914 3.425 ( -0.671 -2.467 -3.632) 4.441 3.483 ( 1.276 1.550 -1.451) 2.477 3.505 ( -0.205 1.274 0.371) 1.343 3.624 ( 0.922 -2.684 -0.409) 2.867 4.084 ( 0.606 0.491 -1.910) 2.063 4.127 ( -0.539 0.003 2.824) 2.875 4.256 ( 0.759 0.390 3.011) 3.129 4.644 ( 0.237 -0.326 12.348) 12.355 5.071 ( 0.436 1.754 1.081) 2.106 5.167 ( -1.295 -2.115 0.077) 2.481 5.746 ( 0.175 0.430 -3.935) 3.963 ======================= Grid point 42 (37/80) ======================= q-point: ( 0.09 -0.09 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -5.757 -1.124 -0.000) 5.866 0.849 ( -10.318 -5.696 -0.000) 11.786 1.298 ( 4.014 5.329 0.000) 6.671 1.430 ( -4.943 -3.163 -0.000) 5.868 1.701 ( -3.403 0.050 0.000) 3.403 1.830 ( 1.922 2.178 0.000) 2.905 1.997 ( 2.341 1.276 0.000) 2.666 2.064 ( 3.876 -6.434 -0.000) 7.511 2.124 ( -2.898 -0.057 0.000) 2.899 2.260 ( -3.802 5.131 0.000) 6.386 2.273 ( 3.245 -0.087 -0.000) 3.247 2.390 ( 1.818 0.233 -0.000) 1.833 2.606 ( -0.175 1.910 0.000) 1.918 2.755 ( -1.206 -0.091 0.000) 1.209 2.817 ( 2.564 0.658 0.000) 2.647 2.822 ( -2.208 -0.835 -0.000) 2.361 2.975 ( 1.182 -0.605 -0.000) 1.328 3.053 ( -0.620 0.427 0.000) 0.753 3.411 ( -0.781 0.173 0.000) 0.800 3.446 ( 0.417 -0.096 -0.000) 0.427 3.483 ( -2.134 -0.165 0.000) 2.140 3.525 ( 1.454 -1.892 -0.000) 2.386 3.665 ( 2.473 -0.403 -0.000) 2.506 4.096 ( -0.124 0.045 0.000) 0.132 4.138 ( 1.015 2.709 0.000) 2.893 4.218 ( 0.230 0.052 0.000) 0.235 4.491 ( -0.394 -0.065 -0.000) 0.399 5.046 ( -0.924 1.576 0.000) 1.827 5.167 ( 1.021 -2.839 -0.000) 3.017 5.777 ( -1.296 -0.020 0.000) 1.296 ======================= Grid point 45 (38/80) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 3.801 10.572) 11.235 0.976 ( 0.000 14.505 4.902) 15.311 1.273 ( 0.000 1.082 21.135) 21.162 1.323 ( -0.000 -9.524 8.082) 12.491 1.581 ( -0.000 0.591 -5.901) 5.931 1.685 ( -0.000 -7.299 -7.545) 10.498 1.761 ( 0.000 4.526 -5.474) 7.103 2.174 ( -0.000 2.570 -4.994) 5.616 2.218 ( 0.000 1.338 7.295) 7.416 2.307 ( 0.000 -0.070 1.818) 1.819 2.377 ( -0.000 0.455 -2.274) 2.319 2.419 ( -0.000 -0.747 -4.840) 4.898 2.647 ( 0.000 1.108 0.193) 1.125 2.653 ( -0.000 -3.968 0.867) 4.061 2.802 ( -0.000 -2.708 0.820) 2.829 2.827 ( 0.000 3.789 0.234) 3.796 2.957 ( -0.000 -1.444 -1.891) 2.379 3.090 ( -0.000 0.066 -3.306) 3.306 3.300 ( -0.000 0.559 -4.002) 4.041 3.311 ( -0.000 -1.019 -2.938) 3.109 3.331 ( -0.000 -2.471 1.930) 3.136 3.549 ( -0.000 1.623 -5.713) 5.939 3.601 ( 0.000 2.836 7.508) 8.026 3.967 ( -0.000 -1.145 -1.345) 1.767 4.254 ( 0.000 0.565 3.564) 3.608 4.267 ( 0.000 -0.111 1.759) 1.763 4.967 ( -0.000 -1.343 1.212) 1.809 4.993 ( 0.000 -0.551 5.523) 5.551 5.343 ( -0.000 -4.552 0.409) 4.571 5.574 ( -0.000 1.813 -4.037) 4.425 ======================= Grid point 46 (39/80) ======================= q-point: ( 0.25 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 7.151 5.077 8.801) 12.424 0.775 ( 6.555 6.901 14.616) 17.442 1.061 ( 4.850 10.662 5.216) 12.822 1.210 ( 3.016 -7.219 3.331) 8.503 1.687 ( 0.727 2.356 -3.214) 4.051 1.852 ( 1.040 -4.843 -5.780) 7.612 1.867 ( -0.105 -0.376 -5.777) 5.790 2.073 ( 1.650 -0.763 6.573) 6.819 2.125 ( -0.680 -2.834 6.008) 6.678 2.313 ( -3.710 5.161 -4.024) 7.523 2.398 ( -2.024 -1.730 1.767) 3.196 2.521 ( -2.646 -1.027 -4.518) 5.335 2.608 ( -0.167 2.091 -3.669) 4.227 2.689 ( 1.468 -0.075 -0.394) 1.522 2.765 ( -1.086 0.727 0.847) 1.558 2.882 ( 2.134 -0.964 -1.976) 3.064 2.969 ( 0.168 -1.518 0.633) 1.653 3.032 ( -1.741 -0.674 5.432) 5.744 3.336 ( 2.972 -0.825 1.317) 3.354 3.365 ( 0.126 1.044 -5.015) 5.124 3.437 ( 2.371 0.659 -3.345) 4.153 3.501 ( 0.255 0.841 1.666) 1.884 3.692 ( -1.148 -0.845 -6.927) 7.072 4.001 ( 1.642 -0.036 -1.975) 2.569 4.158 ( -0.723 0.199 4.006) 4.075 4.242 ( 0.648 -0.570 1.793) 1.989 4.730 ( -2.730 -4.566 15.627) 16.508 4.983 ( 2.489 0.318 0.795) 2.632 5.317 ( -4.631 -0.366 -1.699) 4.947 5.673 ( 2.317 0.679 -3.054) 3.893 ======================= Grid point 47 (40/80) ======================= q-point: ( 0.11 -0.11 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 9.567 3.253 0.000) 10.105 0.833 ( 8.147 9.918 0.000) 12.835 1.137 ( 8.119 -3.821 -0.000) 8.974 1.286 ( 6.164 -0.694 -0.000) 6.203 1.732 ( 0.113 3.241 0.000) 3.243 1.887 ( -3.625 0.901 0.000) 3.735 2.000 ( -1.165 -2.249 -0.000) 2.533 2.022 ( 4.071 -8.488 -0.000) 9.414 2.048 ( 3.866 -0.453 -0.000) 3.893 2.286 ( -3.540 6.874 0.000) 7.732 2.321 ( -2.417 -1.629 -0.000) 2.915 2.457 ( -4.989 0.157 0.000) 4.992 2.624 ( -1.831 1.745 0.000) 2.529 2.746 ( 1.233 1.016 0.000) 1.598 2.808 ( 1.983 2.359 0.000) 3.082 2.854 ( -3.244 -1.714 -0.000) 3.668 2.964 ( 0.618 -1.813 -0.000) 1.916 3.002 ( 3.129 -1.064 -0.000) 3.305 3.375 ( 2.355 -1.520 -0.000) 2.803 3.466 ( 1.984 3.128 0.000) 3.704 3.467 ( -1.236 0.351 0.000) 1.285 3.527 ( 1.647 -2.058 -0.000) 2.636 3.707 ( -3.998 -2.472 -0.000) 4.700 4.088 ( 0.463 -0.154 -0.000) 0.487 4.098 ( 0.479 -1.574 -0.000) 1.646 4.218 ( -0.106 -0.312 -0.000) 0.329 4.486 ( 0.473 0.325 0.000) 0.574 5.018 ( 1.641 0.862 0.000) 1.853 5.243 ( -3.851 0.212 0.000) 3.857 5.753 ( 1.926 0.698 0.000) 2.049 ======================= Grid point 49 (41/80) ======================= q-point: (-0.18 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -4.629 -3.483 -4.691) 7.454 1.192 ( -5.645 -1.796 -10.946) 12.446 1.325 ( 0.791 4.349 -4.926) 6.618 1.354 ( 2.869 1.067 -2.230) 3.787 1.586 ( -0.226 0.160 5.793) 5.800 1.665 ( 2.141 -2.491 2.893) 4.377 1.811 ( -1.307 2.072 9.672) 9.977 2.048 ( 1.316 -0.980 7.257) 7.440 2.197 ( -0.131 0.207 -4.130) 4.137 2.282 ( -0.301 -0.122 -2.746) 2.765 2.387 ( 0.314 0.691 -3.964) 4.036 2.468 ( -1.801 1.583 -1.689) 2.933 2.553 ( 0.883 -1.735 0.984) 2.182 2.631 ( 0.358 -0.478 2.422) 2.495 2.786 ( 0.519 -0.452 -0.841) 1.087 2.923 ( -1.106 0.825 3.162) 3.450 2.940 ( 0.614 0.025 -0.424) 0.747 3.012 ( 0.715 -0.115 0.090) 0.729 3.328 ( -4.116 -5.563 2.897) 7.503 3.409 ( 1.423 5.011 0.516) 5.235 3.433 ( 0.524 4.192 1.684) 4.548 3.474 ( 1.412 -3.497 1.174) 3.950 3.680 ( -0.950 0.448 -3.219) 3.386 4.031 ( -1.525 -0.857 3.117) 3.575 4.193 ( 0.786 -0.466 -3.680) 3.792 4.309 ( 0.006 0.593 -1.659) 1.762 4.942 ( 0.321 0.540 -13.694) 13.709 5.093 ( -0.883 0.108 -2.333) 2.497 5.185 ( 1.030 0.318 0.053) 1.079 5.619 ( -0.275 -0.476 7.313) 7.333 ======================= Grid point 50 (42/80) ======================= q-point: (-0.32 -0.11 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -5.754 -2.608 -6.668) 9.186 1.163 ( -5.399 -1.779 0.268) 5.691 1.464 ( 1.068 5.348 -5.420) 7.689 1.486 ( -1.017 -0.023 -1.152) 1.537 1.558 ( 1.141 0.227 2.581) 2.831 1.596 ( 0.808 -1.614 6.209) 6.466 1.694 ( 1.454 0.898 -7.931) 8.113 1.913 ( 2.992 -1.934 10.169) 10.775 2.274 ( 0.901 -0.097 -2.780) 2.924 2.310 ( 1.021 0.705 0.548) 1.357 2.423 ( -2.042 3.681 -0.876) 4.299 2.431 ( -3.096 -4.042 -0.379) 5.105 2.582 ( 1.326 0.645 -1.757) 2.294 2.618 ( 1.584 0.274 1.517) 2.211 2.822 ( 1.293 -0.159 -0.528) 1.406 2.845 ( 0.166 -0.729 1.977) 2.114 2.960 ( -1.194 -0.284 -1.706) 2.102 3.005 ( 0.188 0.098 2.332) 2.342 3.227 ( -2.371 -4.645 -0.211) 5.219 3.277 ( -3.093 4.998 4.229) 7.241 3.494 ( -0.134 2.018 -1.659) 2.616 3.515 ( 1.653 -1.137 0.415) 2.048 3.752 ( -1.414 0.353 -6.763) 6.918 3.893 ( -1.708 -1.303 6.047) 6.417 4.285 ( 0.930 -1.315 -2.678) 3.125 4.320 ( 0.014 1.301 0.488) 1.389 5.079 ( -3.307 1.814 -2.677) 4.625 5.101 ( -2.741 -2.482 -0.659) 3.756 5.303 ( 3.611 3.453 -6.667) 8.332 5.460 ( 1.045 -2.108 7.768) 8.116 ======================= Grid point 52 (43/80) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 0.000 9.871 0.000) 9.871 0.235 ( 0.000 12.476 0.000) 12.476 0.544 ( 0.000 29.331 0.000) 29.331 1.307 ( -0.000 -9.403 -0.000) 9.403 1.662 ( 0.000 2.179 0.000) 2.179 1.956 ( -0.000 -0.282 -0.000) 0.282 1.965 ( -0.000 -0.376 -0.000) 0.376 2.081 ( -0.000 -2.266 -0.000) 2.266 2.087 ( -0.000 -5.812 -0.000) 5.812 2.286 ( 0.000 3.954 0.000) 3.954 2.431 ( -0.000 -3.295 -0.000) 3.295 2.589 ( 0.000 3.832 0.000) 3.832 2.635 ( 0.000 1.134 0.000) 1.134 2.666 ( 0.000 3.000 0.000) 3.000 2.792 ( -0.000 -3.132 -0.000) 3.132 2.917 ( -0.000 -1.275 -0.000) 1.275 2.948 ( -0.000 -0.063 -0.000) 0.063 2.964 ( -0.000 -0.084 -0.000) 0.084 3.293 ( -0.000 -0.870 -0.000) 0.870 3.370 ( 0.000 0.577 0.000) 0.577 3.379 ( 0.000 3.351 0.000) 3.351 3.487 ( 0.000 0.574 0.000) 0.574 3.956 ( -0.000 -4.885 -0.000) 4.885 4.081 ( -0.000 -0.235 -0.000) 0.235 4.092 ( -0.000 -0.082 -0.000) 0.082 4.229 ( -0.000 -0.336 -0.000) 0.336 4.464 ( 0.000 0.388 0.000) 0.388 4.915 ( 0.000 1.454 0.000) 1.454 5.429 ( -0.000 -0.781 -0.000) 0.781 5.666 ( 0.000 0.111 0.000) 0.111 ======================= Grid point 54 (44/80) ======================= q-point: (-0.16 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 8.691 5.938 -7.699) 13.041 0.978 ( 9.499 3.851 -9.145) 13.736 1.368 ( 2.392 0.492 -12.201) 12.443 1.459 ( -1.772 -5.395 -4.263) 7.101 1.590 ( 0.973 -0.430 4.342) 4.470 1.671 ( -1.597 0.581 5.697) 5.945 1.824 ( 0.087 -0.865 8.411) 8.456 2.074 ( -1.966 -0.491 7.092) 7.375 2.213 ( -1.145 0.003 -3.202) 3.401 2.246 ( 0.924 1.479 -4.316) 4.655 2.419 ( -0.036 -1.323 -1.332) 1.878 2.473 ( 1.695 -2.065 2.946) 3.977 2.518 ( -2.214 3.067 -1.694) 4.145 2.666 ( -0.479 -2.170 0.918) 2.405 2.801 ( -1.124 -0.300 -2.164) 2.457 2.900 ( 2.459 -0.474 2.662) 3.655 2.962 ( -0.219 -0.672 1.688) 1.830 3.032 ( -2.124 0.621 0.364) 2.242 3.214 ( -0.506 1.831 4.291) 4.693 3.413 ( 0.323 3.969 -0.150) 3.985 3.442 ( 2.390 -3.614 2.757) 5.136 3.549 ( 0.306 -2.954 -2.187) 3.688 3.632 ( 2.787 2.450 -1.747) 4.102 3.976 ( 0.620 0.169 3.759) 3.813 4.199 ( -1.111 0.867 -3.473) 3.747 4.322 ( 0.931 -0.824 -2.032) 2.382 4.969 ( -0.850 -0.939 -8.852) 8.942 5.060 ( 2.278 0.671 -0.742) 2.487 5.262 ( -5.113 -2.127 -3.662) 6.639 5.587 ( 1.430 1.023 6.896) 7.116 ======================= Grid point 55 (45/80) ======================= q-point: (-0.30 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 6.342 2.306 -5.534) 8.727 1.254 ( 2.810 2.671 -0.876) 3.975 1.448 ( -0.520 0.704 -2.030) 2.211 1.466 ( -1.551 -0.108 -3.031) 3.407 1.530 ( -2.233 -3.372 1.488) 4.310 1.622 ( -1.680 0.579 6.231) 6.479 1.700 ( -0.324 -2.106 -6.192) 6.548 1.873 ( -0.026 -1.609 9.775) 9.907 2.262 ( -0.089 0.662 -1.733) 1.858 2.285 ( -0.554 0.792 0.123) 0.975 2.450 ( 2.711 1.061 0.915) 3.052 2.475 ( -1.620 1.332 -1.380) 2.511 2.543 ( -0.122 0.109 -3.328) 3.332 2.630 ( -0.284 -2.539 3.361) 4.222 2.820 ( -0.264 -1.781 -1.669) 2.456 2.856 ( 0.223 -1.492 2.523) 2.940 2.976 ( 0.524 -0.405 -0.778) 1.022 2.996 ( -0.484 -0.100 0.384) 0.625 3.193 ( 4.130 5.454 -0.572) 6.865 3.342 ( -3.941 5.303 2.995) 7.254 3.468 ( 3.981 -4.761 0.953) 6.279 3.539 ( -3.601 -4.664 -0.412) 5.907 3.781 ( 0.382 1.382 -7.364) 7.502 3.903 ( 2.210 2.144 6.232) 6.951 4.261 ( 0.517 0.033 -3.264) 3.305 4.333 ( -1.045 -1.044 1.116) 1.851 5.132 ( 3.019 0.743 -0.750) 3.198 5.142 ( 1.196 0.023 -4.444) 4.602 5.262 ( -4.687 -1.347 -7.679) 9.097 5.430 ( 0.749 0.564 10.052) 10.095 ======================= Grid point 59 (46/80) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -0.000 0.000 -13.422) 13.422 0.634 ( -0.000 0.000 -13.737) 13.737 1.243 ( -0.000 0.000 -26.624) 26.624 1.562 ( 0.000 -0.000 3.865) 3.865 1.563 ( -0.000 0.000 -6.401) 6.401 1.692 ( 0.000 -0.000 8.683) 8.683 1.831 ( 0.000 -0.000 7.583) 7.583 2.144 ( 0.000 -0.000 7.046) 7.046 2.196 ( -0.000 0.000 -4.184) 4.184 2.276 ( -0.000 0.000 -1.650) 1.650 2.375 ( -0.000 0.000 -0.172) 0.172 2.452 ( 0.000 -0.000 1.996) 1.996 2.581 ( -0.000 0.000 -1.262) 1.262 2.767 ( 0.000 -0.000 4.971) 4.971 2.782 ( 0.000 -0.000 2.907) 2.907 2.899 ( -0.000 0.000 -5.352) 5.352 2.979 ( 0.000 -0.000 1.796) 1.796 3.080 ( 0.000 -0.000 2.443) 2.443 3.294 ( 0.000 -0.000 2.626) 2.626 3.318 ( -0.000 0.000 -1.161) 1.161 3.357 ( 0.000 -0.000 2.350) 2.350 3.436 ( 0.000 -0.000 6.370) 6.370 3.573 ( -0.000 0.000 -7.790) 7.790 4.030 ( 0.000 -0.000 0.479) 0.479 4.219 ( -0.000 0.000 -3.599) 3.599 4.267 ( -0.000 0.000 -1.548) 1.548 4.984 ( 0.000 -0.000 3.175) 3.175 4.997 ( -0.000 0.000 -4.298) 4.298 5.498 ( -0.000 0.000 -0.982) 0.982 5.531 ( 0.000 -0.000 6.035) 6.035 ======================= Grid point 60 (47/80) ======================= q-point: (-0.29 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 5.508 0.000 -9.764) 11.211 0.965 ( 6.220 0.000 -10.371) 12.093 1.461 ( 0.227 -0.000 6.146) 6.150 1.507 ( -0.924 -0.000 6.485) 6.550 1.658 ( -1.493 -0.000 2.999) 3.350 1.692 ( -0.517 0.000 -5.154) 5.180 1.733 ( -0.024 0.000 -13.787) 13.787 1.944 ( -1.675 -0.000 10.128) 10.266 2.262 ( 1.759 0.000 -1.181) 2.118 2.270 ( -1.331 0.000 -0.585) 1.454 2.374 ( -1.124 -0.000 1.202) 1.646 2.483 ( 2.654 0.000 -1.866) 3.244 2.584 ( -1.944 0.000 -0.988) 2.181 2.649 ( -1.425 -0.000 1.904) 2.378 2.814 ( 3.016 -0.000 0.872) 3.140 2.927 ( -3.713 0.000 -0.829) 3.804 2.933 ( -0.612 -0.000 0.477) 0.776 3.011 ( -0.387 -0.000 0.863) 0.945 3.191 ( -2.253 -0.000 2.581) 3.426 3.317 ( 0.813 -0.000 3.213) 3.314 3.388 ( 7.471 -0.000 3.702) 8.337 3.416 ( 3.288 -0.000 -1.398) 3.573 3.750 ( -0.252 0.000 -8.790) 8.793 3.946 ( -3.454 -0.000 4.183) 5.425 4.268 ( -0.536 0.000 -1.929) 2.002 4.322 ( 1.899 -0.000 -0.573) 1.983 4.963 ( 3.123 -0.000 1.409) 3.426 5.105 ( 0.909 0.000 -5.140) 5.219 5.389 ( 0.433 -0.000 8.479) 8.490 5.484 ( -3.902 0.000 -2.835) 4.824 ======================= Grid point 61 (48/80) ======================= q-point: (-0.43 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 6.646 -0.000 0.186) 6.649 1.230 ( 2.253 0.000 -2.937) 3.702 1.346 ( 3.316 -0.000 5.923) 6.788 1.463 ( 2.165 0.000 -2.365) 3.206 1.538 ( -1.443 -0.000 0.932) 1.718 1.615 ( -3.408 -0.000 10.147) 10.704 1.807 ( -1.830 0.000 -2.021) 2.726 1.957 ( -3.121 0.000 -10.118) 10.588 2.279 ( -1.456 -0.000 2.125) 2.576 2.282 ( -0.198 0.000 -1.473) 1.486 2.321 ( 2.131 -0.000 2.056) 2.961 2.528 ( -1.643 -0.000 4.236) 4.544 2.570 ( -1.588 0.000 0.768) 1.764 2.602 ( 3.107 0.000 -4.299) 5.304 2.843 ( 0.594 -0.000 0.312) 0.671 2.903 ( -0.134 0.000 -1.567) 1.573 2.990 ( -2.112 0.000 0.106) 2.114 2.993 ( 1.006 0.000 -1.601) 1.891 3.153 ( 0.790 0.000 -3.320) 3.412 3.286 ( -0.204 -0.000 1.003) 1.024 3.474 ( 7.249 -0.000 2.744) 7.751 3.480 ( 0.631 0.000 -1.294) 1.440 3.761 ( -3.364 -0.000 6.069) 6.940 3.923 ( 1.171 0.000 -6.440) 6.546 4.295 ( 0.476 0.000 -0.879) 1.000 4.314 ( -0.517 -0.000 2.988) 3.032 5.034 ( 4.966 -0.000 0.315) 4.976 5.184 ( -0.330 -0.000 11.440) 11.444 5.201 ( -0.266 0.000 -1.715) 1.736 5.506 ( -2.443 0.000 -6.413) 6.862 ======================= Grid point 62 (49/80) ======================= q-point: ( 0.43 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -5.893 -0.000 4.672) 7.520 1.156 ( 9.433 -0.000 2.432) 9.742 1.275 ( -4.651 -0.000 10.447) 11.436 1.321 ( 4.957 -0.000 4.602) 6.764 1.633 ( 1.691 0.000 -6.241) 6.466 1.679 ( 3.719 0.000 -7.855) 8.691 1.786 ( -5.072 0.000 -2.462) 5.638 2.080 ( -0.743 0.000 -6.093) 6.138 2.192 ( 0.181 -0.000 4.472) 4.476 2.291 ( -1.523 0.000 -0.218) 1.539 2.341 ( 2.395 -0.000 0.936) 2.572 2.429 ( 1.126 -0.000 4.558) 4.695 2.564 ( -1.727 0.000 -3.981) 4.340 2.738 ( -0.275 0.000 -2.855) 2.868 2.817 ( -1.130 -0.000 1.284) 1.711 2.916 ( 0.376 -0.000 2.435) 2.464 2.962 ( 0.811 0.000 -2.456) 2.587 2.974 ( -0.043 -0.000 1.761) 1.762 3.271 ( -4.094 0.000 -4.655) 6.199 3.312 ( 2.268 0.000 -4.851) 5.355 3.529 ( 2.000 -0.000 1.768) 2.670 3.541 ( 2.922 -0.000 -1.277) 3.189 3.605 ( -0.357 -0.000 4.512) 4.526 4.030 ( -0.860 0.000 -3.630) 3.730 4.205 ( -1.436 -0.000 4.296) 4.530 4.312 ( 1.397 -0.000 1.493) 2.044 4.919 ( 0.752 -0.000 13.677) 13.697 5.113 ( 3.539 -0.000 0.859) 3.642 5.160 ( -2.736 0.000 1.391) 3.069 5.633 ( -0.630 0.000 -7.239) 7.266 ======================= Grid point 63 (50/80) ======================= q-point: ( 0.29 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -11.600 0.000 5.062) 12.656 0.900 ( -6.460 -0.000 11.092) 12.836 1.338 ( -1.636 0.000 -3.184) 3.580 1.382 ( 6.226 -0.000 1.731) 6.462 1.692 ( -5.553 0.000 -0.898) 5.625 1.786 ( 1.337 0.000 -5.960) 6.108 1.913 ( 3.425 0.000 -5.806) 6.741 2.090 ( 1.291 -0.000 5.231) 5.388 2.165 ( -0.361 -0.000 0.981) 1.045 2.236 ( -1.806 0.000 -1.505) 2.351 2.357 ( 0.574 -0.000 4.011) 4.052 2.379 ( 2.655 -0.000 -0.219) 2.664 2.655 ( -1.698 0.000 -7.093) 7.293 2.680 ( -0.526 -0.000 3.030) 3.075 2.771 ( -1.418 0.000 0.342) 1.459 2.935 ( 1.444 -0.000 4.206) 4.447 2.964 ( 2.699 -0.000 -0.295) 2.715 3.020 ( -1.015 0.000 -3.178) 3.336 3.330 ( -2.561 0.000 -6.417) 6.910 3.405 ( 0.293 0.000 -2.472) 2.489 3.503 ( 0.196 -0.000 1.344) 1.358 3.537 ( -0.517 -0.000 2.059) 2.122 3.626 ( 2.457 0.000 -1.895) 3.103 4.081 ( -0.958 0.000 -4.227) 4.334 4.121 ( -0.114 -0.000 2.295) 2.298 4.281 ( 0.651 -0.000 3.075) 3.144 4.670 ( 2.448 -0.000 13.469) 13.690 5.086 ( -1.729 0.000 0.719) 1.873 5.137 ( 1.781 -0.000 1.614) 2.403 5.735 ( -1.568 0.000 -4.093) 4.384 ======================= Grid point 64 (51/80) ======================= q-point: ( 0.14 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -13.331 -0.000 0.000) 13.331 0.581 ( -12.118 -0.000 0.000) 12.118 1.077 ( -22.425 -0.000 0.000) 22.425 1.434 ( 0.581 0.000 -0.000) 0.581 1.665 ( -0.323 -0.000 0.000) 0.323 1.920 ( 3.100 0.000 -0.000) 3.100 2.051 ( -3.905 -0.000 0.000) 3.905 2.059 ( 2.881 0.000 -0.000) 2.881 2.064 ( 2.219 0.000 -0.000) 2.219 2.255 ( -1.134 -0.000 0.000) 1.134 2.351 ( 4.125 0.000 -0.000) 4.125 2.464 ( 5.060 0.000 -0.000) 5.060 2.653 ( 1.622 0.000 -0.000) 1.622 2.720 ( -1.361 -0.000 0.000) 1.361 2.745 ( -3.944 -0.000 0.000) 3.944 2.881 ( 2.953 0.000 -0.000) 2.953 2.992 ( 0.087 0.000 -0.000) 0.087 3.028 ( -2.462 -0.000 0.000) 2.462 3.361 ( -1.586 -0.000 0.000) 1.586 3.416 ( -4.202 -0.000 0.000) 4.202 3.458 ( 0.893 0.000 -0.000) 0.893 3.566 ( 2.908 0.000 -0.000) 2.908 3.761 ( 6.327 0.000 -0.000) 6.327 4.092 ( -0.328 -0.000 0.000) 0.328 4.179 ( -0.595 -0.000 0.000) 0.595 4.225 ( 0.310 0.000 -0.000) 0.310 4.479 ( -0.703 -0.000 0.000) 0.703 5.068 ( 0.010 0.000 -0.000) 0.010 5.135 ( 0.631 0.000 -0.000) 0.631 5.734 ( -2.579 -0.000 0.000) 2.579 ======================= Grid point 66 (52/80) ======================= q-point: ( 0.59 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.000 -2.944 2.817) 4.074 1.112 ( -0.000 1.012 -6.846) 6.921 1.339 ( 0.000 -4.184 5.859) 7.199 1.470 ( -0.000 -3.684 -0.618) 3.735 1.522 ( 0.000 4.171 2.747) 4.994 1.672 ( 0.000 -1.279 13.848) 13.907 1.767 ( 0.000 5.775 -3.130) 6.568 2.042 ( -0.000 2.144 -11.944) 12.135 2.302 ( -0.000 -3.154 1.547) 3.513 2.305 ( -0.000 -2.096 -3.002) 3.662 2.371 ( 0.000 0.502 2.780) 2.824 2.417 ( 0.000 5.445 -0.312) 5.454 2.613 ( -0.000 -2.335 0.805) 2.470 2.674 ( 0.000 0.849 0.478) 0.974 2.773 ( -0.000 -2.348 0.912) 2.519 2.913 ( 0.000 -0.073 0.717) 0.721 2.941 ( 0.000 4.753 -0.070) 4.753 2.987 ( -0.000 2.300 -4.076) 4.680 3.230 ( -0.000 -2.972 -0.769) 3.070 3.250 ( -0.000 -0.116 -0.518) 0.531 3.311 ( -0.000 -4.104 2.116) 4.617 3.451 ( -0.000 -1.260 -3.982) 4.177 3.830 ( 0.000 3.343 7.570) 8.275 3.899 ( -0.000 0.415 -5.071) 5.088 4.291 ( -0.000 -0.606 0.730) 0.949 4.304 ( 0.000 -0.087 0.828) 0.833 4.938 ( -0.000 -2.639 0.290) 2.655 5.114 ( 0.000 4.704 0.716) 4.758 5.289 ( -0.000 -5.608 4.251) 7.037 5.542 ( 0.000 2.498 -2.868) 3.804 ======================= Grid point 67 (53/80) ======================= q-point: ( 0.45 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 4.751 1.171 7.514) 8.967 1.157 ( 0.624 2.236 7.980) 8.311 1.210 ( 1.824 -0.949 5.014) 5.419 1.300 ( 1.945 -1.068 12.866) 13.056 1.597 ( 2.004 -3.594 -5.667) 7.003 1.604 ( 1.053 -0.983 -6.556) 6.713 1.848 ( -0.658 5.483 -3.893) 6.757 2.157 ( -3.159 0.238 -0.099) 3.170 2.243 ( -1.672 -2.205 5.602) 6.248 2.289 ( 0.028 3.071 -2.844) 4.186 2.383 ( -1.014 -1.496 -4.320) 4.682 2.425 ( -0.791 1.836 2.438) 3.152 2.579 ( -0.234 0.642 -1.553) 1.697 2.662 ( 0.417 -1.094 -1.884) 2.219 2.800 ( 2.448 -0.618 1.328) 2.853 2.911 ( -0.241 4.930 1.787) 5.249 2.929 ( 0.261 -1.297 -1.034) 1.679 3.064 ( -1.616 -1.705 -0.337) 2.373 3.262 ( 0.948 -3.277 -3.618) 4.973 3.298 ( 0.596 0.924 -3.780) 3.937 3.358 ( 3.167 -1.319 -2.407) 4.191 3.553 ( -0.152 -1.015 -3.474) 3.623 3.650 ( -0.674 1.887 6.901) 7.186 3.974 ( 1.227 0.882 -2.311) 2.761 4.250 ( -0.698 0.197 3.954) 4.020 4.274 ( 0.865 -0.445 1.774) 2.024 4.939 ( -0.518 -1.022 7.759) 7.843 4.995 ( 2.169 -1.446 3.854) 4.653 5.266 ( -2.348 -0.731 -1.862) 3.085 5.613 ( 0.889 1.066 -3.973) 4.208 ======================= Grid point 68 (54/80) ======================= q-point: ( 0.30 -0.16 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 8.161 1.922 8.472) 11.919 1.030 ( 7.379 5.028 5.587) 10.533 1.099 ( 3.961 -4.576 5.661) 8.287 1.270 ( -0.123 -0.214 -0.813) 0.849 1.720 ( -0.009 0.689 -4.974) 5.022 1.808 ( 4.422 -5.464 -5.517) 8.936 1.886 ( -2.967 4.221 -3.001) 5.969 2.060 ( 0.162 -1.138 5.120) 5.247 2.106 ( 2.129 -1.585 5.546) 6.149 2.324 ( -2.414 -0.654 1.553) 2.944 2.343 ( -2.870 4.757 -3.653) 6.649 2.445 ( -2.701 -0.589 -2.509) 3.734 2.646 ( 0.151 2.502 -3.708) 4.476 2.742 ( 0.018 2.960 -2.274) 3.733 2.790 ( -0.122 1.240 1.278) 1.785 2.869 ( 0.315 -2.430 1.043) 2.663 2.953 ( -0.012 -1.730 1.686) 2.415 2.992 ( 1.233 -1.077 0.943) 1.890 3.348 ( 1.956 -1.445 -0.941) 2.608 3.412 ( 2.245 -0.718 -3.869) 4.531 3.477 ( -0.152 1.643 -2.954) 3.384 3.515 ( -0.497 1.004 1.317) 1.729 3.622 ( -1.147 -3.030 -2.214) 3.925 4.055 ( 2.159 0.901 -1.693) 2.888 4.140 ( -0.712 -0.276 3.909) 3.983 4.244 ( 0.514 -0.209 2.490) 2.551 4.650 ( -0.772 -1.133 12.787) 12.860 5.042 ( 2.298 0.903 0.026) 2.469 5.222 ( -3.961 -0.894 -0.439) 4.084 5.727 ( 1.702 0.535 -3.430) 3.867 ======================= Grid point 69 (55/80) ======================= q-point: ( 0.16 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 2.135 0.477 0.000) 2.187 1.029 ( -6.899 -0.753 0.000) 6.940 1.156 ( 8.551 2.830 0.000) 9.007 1.378 ( 7.515 -5.447 -0.000) 9.281 1.775 ( -0.919 3.011 0.000) 3.148 1.857 ( -4.680 2.407 0.000) 5.263 1.965 ( 0.629 -0.108 -0.000) 0.638 1.977 ( 4.741 -6.211 -0.000) 7.814 2.121 ( 3.354 -0.245 -0.000) 3.363 2.256 ( -1.649 -0.693 -0.000) 1.789 2.339 ( -3.882 5.544 0.000) 6.768 2.390 ( -1.886 0.189 0.000) 1.896 2.636 ( -2.597 2.775 0.000) 3.800 2.779 ( -0.859 0.901 0.000) 1.244 2.780 ( 0.732 -0.549 -0.000) 0.915 2.848 ( -0.433 0.306 0.000) 0.530 2.944 ( 1.721 -2.477 -0.000) 3.016 3.042 ( 1.737 -0.030 -0.000) 1.737 3.400 ( 1.961 0.752 0.000) 2.100 3.449 ( -0.756 0.043 0.000) 0.757 3.494 ( -0.357 -2.957 -0.000) 2.979 3.525 ( 0.026 1.075 0.000) 1.076 3.636 ( 0.384 -2.326 -0.000) 2.358 4.095 ( 0.279 -0.020 -0.000) 0.279 4.113 ( 1.276 1.537 0.000) 1.998 4.214 ( 0.130 -0.107 -0.000) 0.169 4.495 ( 0.029 0.095 0.000) 0.099 5.060 ( -0.144 2.086 0.000) 2.091 5.167 ( -1.360 -2.571 -0.000) 2.909 5.787 ( 0.333 0.397 0.000) 0.518 ======================= Grid point 74 (56/80) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 7.010 8.453) 10.982 0.689 ( 0.000 4.430 22.942) 23.365 1.022 ( 0.000 19.502 1.570) 19.565 1.174 ( -0.000 -10.778 5.708) 12.196 1.679 ( 0.000 2.374 -3.144) 3.939 1.833 ( -0.000 -7.888 -6.658) 10.322 1.875 ( -0.000 2.184 -5.123) 5.569 2.056 ( 0.000 -0.546 7.228) 7.249 2.133 ( 0.000 -3.059 5.903) 6.648 2.359 ( 0.000 5.643 -3.859) 6.836 2.418 ( -0.000 -2.021 0.447) 2.069 2.551 ( -0.000 0.813 -7.404) 7.448 2.623 ( -0.000 -1.233 -0.625) 1.382 2.644 ( 0.000 1.434 0.169) 1.444 2.803 ( -0.000 -2.108 0.412) 2.147 2.847 ( -0.000 0.217 -2.039) 2.050 2.968 ( -0.000 -1.744 1.026) 2.024 3.051 ( 0.000 -0.770 6.106) 6.155 3.303 ( 0.000 -0.100 1.227) 1.231 3.369 ( -0.000 -0.064 -1.805) 1.806 3.398 ( -0.000 2.825 -4.680) 5.466 3.501 ( 0.000 1.295 1.576) 2.039 3.703 ( -0.000 -0.357 -9.605) 9.612 3.984 ( -0.000 -0.360 -1.194) 1.247 4.166 ( 0.000 0.129 4.422) 4.424 4.234 ( 0.000 -0.314 1.229) 1.268 4.764 ( 0.000 -6.600 16.459) 17.733 4.951 ( 0.000 1.030 0.389) 1.101 5.376 ( -0.000 -1.376 -2.650) 2.986 5.642 ( -0.000 0.542 -2.416) 2.476 ======================= Grid point 75 (57/80) ======================= q-point: ( 0.18 -0.18 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 9.752 5.659 0.000) 11.275 0.614 ( 13.595 7.554 0.000) 15.552 1.011 ( 1.888 10.001 0.000) 10.178 1.185 ( 5.076 -2.551 -0.000) 5.680 1.719 ( 0.803 3.339 0.000) 3.434 1.940 ( -1.433 -1.515 -0.000) 2.086 1.962 ( 1.707 -7.209 -0.000) 7.408 1.975 ( 2.487 -0.533 -0.000) 2.544 2.025 ( -0.570 -2.862 -0.000) 2.919 2.358 ( -1.239 -2.699 -0.000) 2.970 2.361 ( -3.576 6.826 0.000) 7.706 2.571 ( -6.071 0.568 0.000) 6.098 2.653 ( -0.320 0.748 0.000) 0.814 2.721 ( 0.429 0.180 0.000) 0.465 2.765 ( 2.389 3.328 0.000) 4.097 2.913 ( -2.313 -1.485 -0.000) 2.749 2.931 ( 3.634 -1.730 -0.000) 4.025 2.955 ( 0.257 -1.834 -0.000) 1.851 3.316 ( 2.884 -0.548 -0.000) 2.936 3.426 ( 2.588 -0.088 -0.000) 2.589 3.476 ( 2.650 2.330 0.000) 3.529 3.490 ( -0.926 0.637 0.000) 1.124 3.804 ( -4.743 -4.793 -0.000) 6.743 4.079 ( 0.383 -0.272 -0.000) 0.470 4.083 ( 0.824 -1.606 -0.000) 1.805 4.220 ( -0.083 -0.442 -0.000) 0.450 4.477 ( 0.381 0.482 0.000) 0.615 4.975 ( 2.294 1.293 0.000) 2.633 5.339 ( -5.455 0.069 0.000) 5.455 5.706 ( 2.721 0.348 -0.000) 2.743 ======================= Grid point 78 (58/80) ======================= q-point: (-0.25 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -3.669 -2.373 -5.628) 7.126 1.271 ( -4.720 1.152 1.861) 5.203 1.430 ( 1.658 3.226 -4.667) 5.911 1.479 ( 3.911 -1.778 -2.825) 5.141 1.513 ( -0.488 -1.597 -0.415) 1.721 1.616 ( -1.255 1.219 7.705) 7.901 1.664 ( 1.218 0.695 -5.600) 5.773 1.865 ( 1.473 -0.976 10.222) 10.374 2.263 ( 0.226 0.057 -2.359) 2.371 2.296 ( 0.370 0.209 0.789) 0.896 2.459 ( -1.267 1.576 -2.822) 3.472 2.495 ( -3.047 -1.838 0.192) 3.563 2.551 ( 1.980 0.472 -1.324) 2.428 2.591 ( 0.928 0.016 1.887) 2.103 2.802 ( 0.538 -0.220 -0.955) 1.118 2.842 ( 0.064 -0.110 3.156) 3.158 2.969 ( 0.016 0.256 -1.377) 1.400 2.996 ( 0.383 -0.183 1.180) 1.254 3.305 ( -4.830 -5.900 -1.014) 7.692 3.359 ( -4.657 5.729 3.513) 8.176 3.435 ( 4.664 5.608 -1.163) 7.386 3.457 ( 3.910 -5.285 0.853) 6.629 3.790 ( -1.517 0.744 -6.990) 7.192 3.935 ( -1.640 -1.030 6.210) 6.505 4.267 ( 0.656 -0.710 -3.209) 3.352 4.314 ( 0.312 0.748 1.121) 1.383 5.136 ( -1.666 0.289 -2.023) 2.637 5.153 ( -2.734 -1.075 -1.737) 3.413 5.233 ( 3.199 1.743 -9.036) 9.743 5.442 ( 0.561 -0.746 9.652) 9.697 ======================= Grid point 89 (59/80) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -0.000 0.000 -10.886) 10.886 0.898 ( -0.000 0.000 -11.809) 11.809 1.458 ( 0.000 -0.000 6.119) 6.119 1.517 ( 0.000 -0.000 7.386) 7.386 1.674 ( 0.000 -0.000 7.113) 7.113 1.695 ( -0.000 0.000 -5.819) 5.819 1.731 ( -0.000 0.000 -19.946) 19.946 1.963 ( 0.000 -0.000 10.615) 10.615 2.241 ( -0.000 0.000 -1.322) 1.322 2.286 ( 0.000 -0.000 0.412) 0.412 2.400 ( -0.000 0.000 -0.830) 0.830 2.442 ( -0.000 0.000 -0.814) 0.814 2.596 ( -0.000 0.000 -0.235) 0.235 2.696 ( 0.000 -0.000 1.645) 1.645 2.759 ( -0.000 0.000 -0.059) 0.059 2.945 ( 0.000 -0.000 0.930) 0.930 2.986 ( 0.000 -0.000 5.060) 5.060 3.000 ( -0.000 0.000 -4.193) 4.193 3.229 ( 0.000 -0.000 3.428) 3.428 3.289 ( 0.000 -0.000 3.544) 3.544 3.321 ( 0.000 -0.000 4.279) 4.279 3.361 ( -0.000 0.000 -2.843) 2.843 3.757 ( -0.000 0.000 -8.813) 8.813 3.986 ( 0.000 -0.000 3.987) 3.987 4.273 ( -0.000 0.000 -1.519) 1.519 4.297 ( -0.000 0.000 -1.109) 1.109 4.930 ( 0.000 -0.000 1.833) 1.833 5.096 ( -0.000 0.000 -4.969) 4.969 5.385 ( 0.000 -0.000 7.980) 7.980 5.525 ( -0.000 0.000 -1.648) 1.648 ======================= Grid point 90 (60/80) ======================= q-point: (-0.36 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 4.037 -0.000 -0.250) 4.044 1.157 ( 3.809 0.000 -7.552) 8.458 1.312 ( 0.616 -0.000 8.138) 8.161 1.438 ( 0.531 0.000 -0.838) 0.992 1.561 ( -0.718 -0.000 2.040) 2.163 1.651 ( -0.519 -0.000 13.877) 13.887 1.828 ( -0.402 0.000 -3.452) 3.475 2.024 ( -3.265 0.000 -11.095) 11.565 2.278 ( 0.663 -0.000 -0.320) 0.737 2.287 ( 0.334 0.000 -1.794) 1.825 2.332 ( -2.800 -0.000 3.334) 4.354 2.531 ( 3.722 0.000 -3.023) 4.795 2.570 ( -1.598 -0.000 5.068) 5.314 2.609 ( -3.463 0.000 -0.641) 3.522 2.811 ( 2.794 -0.000 0.018) 2.794 2.908 ( -0.424 -0.000 0.580) 0.718 2.974 ( 0.622 0.000 -3.447) 3.502 3.037 ( -1.971 0.000 -0.959) 2.192 3.155 ( -0.611 0.000 0.044) 0.612 3.272 ( 0.417 -0.000 0.288) 0.507 3.325 ( 6.817 -0.000 1.687) 7.023 3.465 ( 1.707 0.000 -2.952) 3.410 3.830 ( -3.111 -0.000 6.904) 7.572 3.904 ( 0.318 0.000 -5.668) 5.677 4.288 ( 0.329 -0.000 -0.033) 0.330 4.311 ( 0.597 -0.000 1.660) 1.765 4.948 ( 3.353 -0.000 -0.023) 3.353 5.194 ( -0.477 -0.000 10.541) 10.552 5.199 ( 0.267 0.000 -3.746) 3.756 5.548 ( -1.669 0.000 -3.453) 3.835 ======================= Grid point 91 (61/80) ======================= q-point: ( 0.50 -0.21 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 8.489 -0.000 4.461) 9.590 1.171 ( 2.105 -0.000 6.705) 7.027 1.276 ( 0.007 -0.000 1.215) 1.215 1.312 ( 0.685 -0.000 13.925) 13.942 1.607 ( 0.616 0.000 -6.261) 6.291 1.608 ( 3.377 0.000 -6.854) 7.641 1.873 ( -3.295 0.000 -3.310) 4.670 2.104 ( -1.839 0.000 -3.023) 3.539 2.188 ( -0.411 -0.000 5.836) 5.850 2.324 ( -1.399 0.000 -2.739) 3.075 2.324 ( -0.783 0.000 -2.079) 2.222 2.414 ( 0.028 -0.000 4.351) 4.351 2.596 ( -1.632 0.000 -2.354) 2.864 2.699 ( 3.853 0.000 -4.844) 6.189 2.827 ( 0.395 -0.000 1.377) 1.432 2.928 ( 0.147 -0.000 1.299) 1.307 2.963 ( -2.251 0.000 0.615) 2.334 2.982 ( -0.588 -0.000 1.959) 2.046 3.265 ( 2.355 0.000 -5.532) 6.013 3.316 ( -0.086 0.000 -3.580) 3.581 3.444 ( 5.398 -0.000 -0.607) 5.432 3.518 ( -0.800 0.000 -2.448) 2.576 3.635 ( -2.009 -0.000 5.933) 6.264 4.019 ( 1.690 0.000 -3.012) 3.454 4.234 ( -1.247 -0.000 4.561) 4.729 4.288 ( 1.001 -0.000 1.480) 1.787 4.916 ( -0.387 -0.000 13.273) 13.278 5.042 ( 3.548 -0.000 -0.049) 3.548 5.214 ( -2.668 0.000 -0.002) 2.668 5.636 ( 0.350 0.000 -5.769) 5.780 ======================= Grid point 93 (62/80) ======================= q-point: ( 0.36 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 1.749 -0.000 11.177) 11.313 1.049 ( -7.276 0.000 3.562) 8.101 1.242 ( 5.876 -0.000 2.801) 6.510 1.259 ( 7.263 -0.000 -3.434) 8.034 1.763 ( 1.228 0.000 -5.789) 5.918 1.803 ( -1.108 0.000 -3.374) 3.552 1.854 ( -0.769 0.000 -4.309) 4.377 2.073 ( 0.726 -0.000 6.481) 6.521 2.137 ( 2.687 -0.000 0.380) 2.714 2.276 ( -2.028 -0.000 1.857) 2.750 2.355 ( -0.403 0.000 -2.144) 2.182 2.380 ( -2.638 0.000 -0.259) 2.651 2.674 ( -0.266 0.000 -6.312) 6.318 2.722 ( -3.628 -0.000 3.799) 5.253 2.796 ( -0.840 -0.000 0.520) 0.988 2.896 ( 3.814 -0.000 -0.810) 3.899 2.922 ( -0.006 -0.000 3.428) 3.428 3.018 ( 1.167 0.000 -2.236) 2.523 3.384 ( 2.035 0.000 -2.172) 2.977 3.388 ( -2.633 0.000 -5.563) 6.155 3.490 ( 0.292 -0.000 2.412) 2.430 3.549 ( 0.002 -0.000 0.629) 0.629 3.575 ( 1.926 0.000 -1.873) 2.686 4.089 ( 0.329 0.000 -2.537) 2.558 4.127 ( -0.445 -0.000 2.957) 2.990 4.261 ( 1.144 -0.000 3.083) 3.288 4.641 ( 0.604 -0.000 12.041) 12.056 5.100 ( 2.125 -0.000 0.334) 2.151 5.134 ( -3.217 0.000 0.971) 3.360 5.750 ( 0.046 0.000 -3.909) 3.910 ======================= Grid point 94 (63/80) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -6.468 -0.000 0.000) 6.468 0.793 ( -12.444 -0.000 0.000) 12.444 1.363 ( 6.690 0.000 -0.000) 6.690 1.383 ( -5.398 -0.000 0.000) 5.398 1.702 ( -5.718 -0.000 0.000) 5.718 1.865 ( 1.955 0.000 -0.000) 1.955 1.991 ( 3.838 0.000 -0.000) 3.838 2.010 ( 2.899 0.000 -0.000) 2.899 2.124 ( -2.855 -0.000 0.000) 2.855 2.271 ( 3.592 0.000 -0.000) 3.592 2.307 ( -3.785 -0.000 0.000) 3.785 2.392 ( 1.903 0.000 -0.000) 1.903 2.633 ( 0.048 0.000 -0.000) 0.048 2.756 ( -2.084 -0.000 0.000) 2.084 2.813 ( -2.779 -0.000 0.000) 2.779 2.823 ( 2.671 0.000 -0.000) 2.671 2.966 ( 2.344 0.000 -0.000) 2.344 3.057 ( -0.431 -0.000 0.000) 0.431 3.406 ( -2.714 -0.000 0.000) 2.714 3.445 ( 0.344 0.000 -0.000) 0.344 3.475 ( 0.452 0.000 -0.000) 0.452 3.518 ( -0.071 -0.000 0.000) 0.071 3.657 ( 4.101 0.000 -0.000) 4.101 4.097 ( -0.093 -0.000 0.000) 0.093 4.167 ( 1.475 0.000 -0.000) 1.475 4.218 ( 0.306 0.000 -0.000) 0.306 4.491 ( -0.471 -0.000 0.000) 0.471 5.078 ( -1.262 -0.000 0.000) 1.262 5.120 ( 0.873 0.000 -0.000) 0.873 5.777 ( -1.577 -0.000 0.000) 1.577 ======================= Grid point 97 (64/80) ======================= q-point: ( 0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 1.632 8.156) 8.318 1.164 ( 0.000 6.811 6.361) 9.319 1.176 ( 0.000 -6.253 8.907) 10.883 1.278 ( 0.000 -0.734 13.291) 13.311 1.568 ( -0.000 -5.075 -6.673) 8.384 1.599 ( -0.000 1.205 -5.811) 5.935 1.853 ( 0.000 5.113 -3.884) 6.421 2.219 ( 0.000 2.257 -0.059) 2.258 2.225 ( 0.000 -0.938 6.488) 6.555 2.297 ( -0.000 -0.888 -2.481) 2.635 2.409 ( -0.000 -0.423 -6.282) 6.296 2.418 ( 0.000 4.418 0.280) 4.427 2.594 ( -0.000 -2.747 0.303) 2.763 2.657 ( 0.000 0.165 0.939) 0.953 2.762 ( -0.000 -1.780 -0.101) 1.783 2.914 ( 0.000 5.549 1.911) 5.868 2.927 ( -0.000 -1.768 -1.041) 2.052 3.079 ( -0.000 -1.553 -1.340) 2.051 3.250 ( -0.000 -3.987 -2.538) 4.726 3.307 ( -0.000 0.203 -4.997) 5.001 3.317 ( -0.000 -0.138 -2.177) 2.181 3.549 ( -0.000 -1.036 -5.454) 5.552 3.658 ( 0.000 2.857 8.417) 8.889 3.964 ( -0.000 0.481 -1.576) 1.648 4.257 ( 0.000 -0.088 3.704) 3.705 4.263 ( 0.000 -0.233 1.704) 1.720 4.945 ( -0.000 -0.977 -0.868) 1.307 4.971 ( 0.000 -1.546 11.672) 11.773 5.293 ( -0.000 -1.303 -2.951) 3.226 5.602 ( -0.000 1.232 -2.782) 3.042 ======================= Grid point 98 (65/80) ======================= q-point: ( 0.38 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 5.491 2.840 7.917) 10.045 0.863 ( 8.872 3.304 14.690) 17.476 1.024 ( 2.236 -6.306 6.776) 9.522 1.282 ( -0.273 6.571 -3.033) 7.243 1.718 ( 0.485 -0.965 -5.182) 5.293 1.739 ( 2.182 -3.134 -5.670) 6.836 1.919 ( -0.778 3.733 -2.997) 4.850 2.058 ( 0.419 -0.757 6.321) 6.380 2.085 ( -0.104 -1.747 8.086) 8.274 2.362 ( -1.661 -1.466 2.963) 3.700 2.409 ( -3.095 4.955 -5.587) 8.084 2.509 ( -3.534 -0.599 -6.114) 7.087 2.639 ( 0.347 1.514 -3.518) 3.846 2.702 ( 3.490 1.319 -2.135) 4.299 2.781 ( 0.827 0.165 -0.060) 0.845 2.872 ( -0.269 0.238 1.307) 1.355 2.936 ( 1.338 -1.784 1.124) 2.497 2.999 ( -1.359 -2.975 5.533) 6.428 3.317 ( 1.081 -0.897 -0.775) 1.604 3.374 ( 0.960 0.107 -3.326) 3.463 3.463 ( 1.471 1.555 -5.883) 6.261 3.522 ( -0.323 1.157 3.152) 3.373 3.658 ( -1.696 -2.253 -4.904) 5.657 4.010 ( 2.035 0.720 -1.751) 2.780 4.153 ( -0.519 -0.582 4.958) 5.019 4.234 ( 0.445 -0.306 1.818) 1.896 4.670 ( -1.075 -2.138 14.043) 14.245 4.993 ( 2.280 0.590 -0.658) 2.445 5.309 ( -4.273 -0.417 -1.840) 4.671 5.683 ( 2.511 0.385 -2.537) 3.590 ======================= Grid point 99 (66/80) ======================= q-point: ( 0.23 -0.23 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 7.878 2.029 0.000) 8.135 0.980 ( 10.318 5.707 0.000) 11.791 1.038 ( 6.266 -4.414 -0.000) 7.664 1.287 ( -0.997 -0.654 -0.000) 1.193 1.777 ( 0.151 1.492 0.000) 1.499 1.883 ( 4.059 -6.353 -0.000) 7.539 1.933 ( -2.243 3.586 0.000) 4.229 1.967 ( -0.520 -1.247 -0.000) 1.351 2.039 ( 4.238 -0.498 -0.000) 4.267 2.294 ( -1.683 -1.157 -0.000) 2.042 2.410 ( -3.453 6.511 0.000) 7.370 2.461 ( -5.099 0.211 0.000) 5.104 2.683 ( -1.382 4.304 0.000) 4.520 2.763 ( 1.038 0.623 0.000) 1.211 2.814 ( -2.471 -2.483 -0.000) 3.503 2.842 ( 0.823 1.387 0.000) 1.613 2.914 ( 1.174 -3.729 -0.000) 3.909 2.986 ( 3.869 -0.660 -0.000) 3.925 3.352 ( 2.448 -0.907 -0.000) 2.611 3.464 ( 2.939 -2.006 -0.000) 3.558 3.472 ( -1.475 0.221 0.000) 1.492 3.538 ( -0.694 2.258 0.000) 2.362 3.657 ( -2.654 -2.826 -0.000) 3.877 4.086 ( 0.563 -0.098 -0.000) 0.571 4.087 ( 1.476 0.049 -0.000) 1.476 4.213 ( 0.027 -0.241 -0.000) 0.243 4.491 ( 0.322 0.238 0.000) 0.400 5.042 ( 1.795 1.530 0.000) 2.359 5.228 ( -4.549 -1.366 -0.000) 4.750 5.764 ( 2.042 0.406 0.000) 2.082 ======================= Grid point 105 (67/80) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 7.821 0.000) 7.821 0.434 ( 0.000 9.485 0.000) 9.485 1.023 ( 0.000 23.404 0.000) 23.404 1.111 ( -0.000 -11.475 -0.000) 11.475 1.712 ( 0.000 3.277 0.000) 3.277 1.937 ( -0.000 -9.316 -0.000) 9.316 1.948 ( -0.000 -0.517 -0.000) 0.517 1.963 ( 0.000 0.307 0.000) 0.307 2.031 ( -0.000 -3.053 -0.000) 3.053 2.370 ( -0.000 -3.195 -0.000) 3.195 2.401 ( 0.000 7.299 0.000) 7.299 2.642 ( 0.000 1.950 0.000) 1.950 2.660 ( 0.000 1.528 0.000) 1.528 2.720 ( 0.000 2.821 0.000) 2.821 2.732 ( -0.000 -2.936 -0.000) 2.936 2.887 ( -0.000 -1.863 -0.000) 1.863 2.940 ( -0.000 -1.122 -0.000) 1.122 2.948 ( -0.000 -1.987 -0.000) 1.987 3.284 ( 0.000 0.094 0.000) 0.094 3.382 ( 0.000 0.700 0.000) 0.700 3.453 ( 0.000 4.569 0.000) 4.569 3.500 ( 0.000 0.768 0.000) 0.768 3.856 ( -0.000 -5.860 -0.000) 5.860 4.075 ( -0.000 -1.787 -0.000) 1.787 4.075 ( -0.000 -0.328 -0.000) 0.328 4.221 ( -0.000 -0.487 -0.000) 0.487 4.473 ( 0.000 0.541 0.000) 0.541 4.948 ( 0.000 1.976 0.000) 1.976 5.411 ( -0.000 -1.113 -0.000) 1.113 5.668 ( 0.000 0.120 0.000) 0.120 ======================= Grid point 120 (68/80) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.000 0.000 -0.693) 0.693 1.115 ( -0.000 0.000 -8.701) 8.701 1.307 ( 0.000 -0.000 8.408) 8.408 1.435 ( -0.000 0.000 -0.558) 0.558 1.567 ( 0.000 -0.000 2.177) 2.177 1.652 ( 0.000 -0.000 15.939) 15.939 1.830 ( -0.000 0.000 -3.495) 3.495 2.063 ( -0.000 0.000 -12.534) 12.534 2.267 ( 0.000 -0.000 1.500) 1.500 2.285 ( -0.000 0.000 -3.126) 3.126 2.375 ( 0.000 -0.000 3.254) 3.254 2.481 ( -0.000 0.000 -2.831) 2.831 2.582 ( 0.000 -0.000 2.349) 2.349 2.682 ( 0.000 -0.000 0.612) 0.612 2.752 ( 0.000 -0.000 0.784) 0.784 2.914 ( 0.000 -0.000 1.574) 1.574 2.969 ( -0.000 0.000 -3.298) 3.298 3.055 ( -0.000 0.000 -0.793) 0.793 3.166 ( 0.000 -0.000 1.972) 1.972 3.247 ( -0.000 0.000 -0.215) 0.215 3.277 ( -0.000 0.000 -0.250) 0.250 3.435 ( -0.000 0.000 -4.237) 4.237 3.864 ( 0.000 -0.000 7.631) 7.631 3.905 ( -0.000 0.000 -5.105) 5.105 4.283 ( 0.000 -0.000 0.420) 0.420 4.303 ( 0.000 -0.000 0.805) 0.805 4.914 ( -0.000 0.000 -0.258) 0.258 5.195 ( -0.000 0.000 -4.560) 4.560 5.199 ( 0.000 -0.000 10.193) 10.193 5.565 ( -0.000 0.000 -2.236) 2.236 ======================= Grid point 121 (69/80) ======================= q-point: ( 0.57 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 4.400 -0.000 6.337) 7.714 1.131 ( 1.358 -0.000 8.971) 9.073 1.263 ( 1.267 0.000 -3.357) 3.588 1.273 ( 2.469 -0.000 19.027) 19.187 1.548 ( 2.517 0.000 -5.976) 6.485 1.607 ( -0.317 0.000 -5.790) 5.799 1.907 ( -0.404 0.000 -3.417) 3.440 2.156 ( -3.320 0.000 0.323) 3.335 2.218 ( -2.109 -0.000 6.918) 7.233 2.321 ( 1.757 0.000 -5.708) 5.972 2.364 ( -2.854 0.000 -5.142) 5.880 2.445 ( -2.879 -0.000 5.822) 6.495 2.612 ( 4.386 0.000 -4.749) 6.465 2.630 ( -1.785 0.000 -1.090) 2.092 2.793 ( 2.978 -0.000 1.631) 3.396 2.914 ( 0.675 0.000 -0.546) 0.868 2.992 ( -0.377 -0.000 2.004) 2.039 3.017 ( -2.129 -0.000 2.619) 3.375 3.225 ( 1.535 0.000 -5.477) 5.688 3.308 ( -0.051 0.000 -3.163) 3.163 3.348 ( 3.805 0.000 -4.287) 5.732 3.538 ( -0.382 0.000 -4.175) 4.192 3.671 ( -1.435 -0.000 7.995) 8.123 3.984 ( 1.429 0.000 -2.277) 2.688 4.251 ( -0.523 -0.000 4.158) 4.190 4.270 ( 0.816 -0.000 1.610) 1.805 4.928 ( -0.630 -0.000 9.598) 9.619 4.981 ( 2.410 -0.000 2.551) 3.509 5.262 ( -2.001 0.000 -2.486) 3.192 5.623 ( 0.777 0.000 -3.578) 3.661 ======================= Grid point 123 (70/80) ======================= q-point: ( 0.43 -0.29 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 7.849 -0.000 8.257) 11.393 1.039 ( 4.981 -0.000 5.233) 7.225 1.092 ( 9.508 -0.000 5.412) 10.941 1.267 ( -5.251 0.000 -0.278) 5.258 1.739 ( 3.951 0.000 -5.245) 6.567 1.740 ( 0.838 0.000 -5.601) 5.664 1.930 ( -3.340 0.000 -2.022) 3.904 2.058 ( 0.519 -0.000 6.168) 6.190 2.082 ( 2.416 -0.000 3.472) 4.229 2.313 ( -1.704 -0.000 2.386) 2.932 2.397 ( -3.756 0.000 -4.547) 5.898 2.440 ( -2.829 0.000 -3.847) 4.775 2.670 ( 0.454 0.000 -4.861) 4.882 2.788 ( 0.168 0.000 -2.319) 2.325 2.796 ( 1.018 -0.000 1.107) 1.504 2.840 ( -0.844 -0.000 3.708) 3.803 2.926 ( -0.145 -0.000 3.464) 3.467 2.982 ( 2.221 -0.000 -0.504) 2.277 3.334 ( 2.358 -0.000 -1.382) 2.733 3.401 ( 1.277 0.000 -3.744) 3.955 3.494 ( -0.151 0.000 -1.241) 1.250 3.537 ( 0.807 -0.000 1.317) 1.544 3.581 ( -2.450 0.000 -3.348) 4.148 4.064 ( 2.085 0.000 -1.733) 2.711 4.137 ( -0.521 -0.000 4.304) 4.335 4.242 ( 0.707 -0.000 2.494) 2.592 4.640 ( -0.373 -0.000 12.116) 12.121 5.051 ( 2.750 -0.000 -0.594) 2.813 5.212 ( -4.574 0.000 0.056) 4.575 5.732 ( 1.754 0.000 -3.317) 3.753 ======================= Grid point 125 (71/80) ======================= q-point: ( 0.29 -0.29 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 1.350 0.000 -0.000) 1.350 1.009 ( -7.750 -0.000 0.000) 7.750 1.213 ( 5.931 0.000 -0.000) 5.931 1.307 ( 9.983 0.000 -0.000) 9.983 1.835 ( 1.495 0.000 -0.000) 1.495 1.837 ( -3.190 -0.000 0.000) 3.190 1.931 ( 0.308 0.000 -0.000) 0.308 1.965 ( 1.320 0.000 -0.000) 1.320 2.118 ( 3.514 0.000 -0.000) 3.514 2.249 ( -1.486 -0.000 0.000) 1.486 2.392 ( -4.615 -0.000 0.000) 4.615 2.392 ( -1.869 -0.000 0.000) 1.869 2.663 ( -3.220 -0.000 0.000) 3.220 2.778 ( 1.746 0.000 -0.000) 1.746 2.795 ( -1.515 -0.000 0.000) 1.515 2.850 ( -0.950 -0.000 0.000) 0.950 2.910 ( 3.041 0.000 -0.000) 3.041 3.042 ( 1.977 0.000 -0.000) 1.977 3.413 ( 3.935 0.000 -0.000) 3.935 3.449 ( -0.826 -0.000 0.000) 0.826 3.454 ( -1.518 -0.000 0.000) 1.518 3.550 ( -1.375 -0.000 0.000) 1.375 3.601 ( 1.281 0.000 -0.000) 1.281 4.095 ( 0.311 0.000 -0.000) 0.311 4.131 ( 2.001 0.000 -0.000) 2.001 4.213 ( 0.203 0.000 -0.000) 0.203 4.496 ( -0.045 -0.000 0.000) 0.045 5.097 ( 1.537 0.000 -0.000) 1.537 5.124 ( -3.425 -0.000 0.000) 3.425 5.791 ( 0.243 0.000 -0.000) 0.243 ======================= Grid point 129 (72/80) ======================= q-point: ( 0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 3.824 6.080) 7.183 0.751 ( 0.000 2.532 22.146) 22.290 1.006 ( -0.000 -7.227 6.687) 9.846 1.282 ( 0.000 8.873 -4.040) 9.750 1.705 ( -0.000 -5.680 -6.170) 8.387 1.725 ( -0.000 2.610 -5.125) 5.751 1.926 ( 0.000 3.154 -3.229) 4.514 2.053 ( 0.000 0.220 8.657) 8.660 2.088 ( 0.000 -1.799 7.582) 7.793 2.382 ( 0.000 -1.515 3.535) 3.847 2.443 ( -0.000 3.394 -6.580) 7.404 2.564 ( -0.000 0.662 -8.153) 8.179 2.629 ( -0.000 1.703 -3.878) 4.236 2.649 ( -0.000 -0.463 -0.532) 0.706 2.772 ( -0.000 -1.779 -0.380) 1.819 2.874 ( 0.000 2.684 1.830) 3.249 2.921 ( -0.000 -3.072 1.861) 3.592 3.014 ( 0.000 -3.212 6.066) 6.864 3.307 ( -0.000 0.428 -0.666) 0.791 3.370 ( -0.000 0.075 -2.294) 2.295 3.442 ( -0.000 1.882 -7.029) 7.276 3.526 ( 0.000 1.206 3.076) 3.304 3.675 ( -0.000 -1.930 -6.485) 6.766 3.988 ( -0.000 0.495 -1.456) 1.538 4.159 ( 0.000 -0.745 5.362) 5.414 4.229 ( 0.000 -0.249 1.416) 1.437 4.683 ( 0.000 -2.766 14.839) 15.094 4.967 ( -0.000 0.685 -1.017) 1.226 5.360 ( -0.000 -0.524 -2.905) 2.952 5.651 ( -0.000 0.365 -1.755) 1.792 ======================= Grid point 130 (73/80) ======================= q-point: ( 0.30 -0.30 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 7.833 3.485 0.000) 8.573 0.721 ( 13.337 4.216 0.000) 13.988 0.950 ( 2.260 -6.507 -0.000) 6.888 1.327 ( -1.590 8.230 0.000) 8.383 1.777 ( -0.213 2.113 0.000) 2.124 1.817 ( 2.397 -5.354 -0.000) 5.866 1.964 ( -1.023 1.640 0.000) 1.933 1.965 ( 2.182 -0.494 -0.000) 2.238 1.981 ( 0.097 -1.898 -0.000) 1.900 2.318 ( -0.686 -1.619 -0.000) 1.758 2.476 ( -3.071 5.884 0.000) 6.638 2.581 ( -6.639 0.441 0.000) 6.654 2.683 ( 1.005 2.228 0.000) 2.444 2.730 ( 1.932 1.219 0.000) 2.284 2.817 ( 2.010 2.499 0.000) 3.207 2.867 ( -2.132 -3.632 -0.000) 4.211 2.899 ( 4.268 -1.736 -0.000) 4.607 2.902 ( 0.061 -3.995 -0.000) 3.995 3.312 ( 1.508 0.033 -0.000) 1.508 3.411 ( 1.983 -0.666 -0.000) 2.092 3.500 ( -1.124 0.425 0.000) 1.202 3.537 ( 0.494 3.052 0.000) 3.092 3.726 ( -3.443 -3.434 -0.000) 4.863 4.055 ( 1.580 -1.348 -0.000) 2.077 4.075 ( 0.469 -0.187 -0.000) 0.505 4.213 ( -0.016 -0.325 -0.000) 0.325 4.484 ( 0.292 0.340 0.000) 0.449 5.001 ( 1.968 1.274 0.000) 2.345 5.330 ( -5.170 -0.723 0.000) 5.221 5.710 ( 3.078 0.125 -0.000) 3.081 ======================= Grid point 152 (74/80) ======================= q-point: ( 0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 -0.000 6.752) 6.752 1.118 ( 0.000 -0.000 9.496) 9.496 1.244 ( 0.000 -0.000 22.253) 22.253 1.247 ( -0.000 0.000 -4.736) 4.736 1.521 ( -0.000 0.000 -6.214) 6.214 1.611 ( -0.000 0.000 -5.830) 5.830 1.908 ( -0.000 0.000 -3.312) 3.312 2.208 ( 0.000 -0.000 4.926) 4.926 2.244 ( 0.000 -0.000 7.482) 7.482 2.285 ( -0.000 0.000 -9.722) 9.722 2.405 ( -0.000 0.000 -6.789) 6.789 2.485 ( 0.000 -0.000 6.053) 6.053 2.556 ( -0.000 0.000 -4.444) 4.444 2.658 ( 0.000 -0.000 1.409) 1.409 2.743 ( 0.000 -0.000 0.139) 0.139 2.907 ( -0.000 0.000 -0.196) 0.196 2.996 ( 0.000 -0.000 2.046) 2.046 3.037 ( 0.000 -0.000 2.326) 2.326 3.210 ( -0.000 0.000 -6.056) 6.056 3.308 ( -0.000 0.000 -5.557) 5.557 3.315 ( -0.000 0.000 -2.776) 2.776 3.536 ( -0.000 0.000 -5.485) 5.485 3.686 ( 0.000 -0.000 8.989) 8.989 3.970 ( -0.000 0.000 -1.583) 1.583 4.256 ( 0.000 -0.000 3.804) 3.804 4.261 ( 0.000 -0.000 1.595) 1.595 4.936 ( -0.000 0.000 -1.718) 1.718 4.955 ( 0.000 -0.000 13.481) 13.481 5.284 ( -0.000 0.000 -3.952) 3.952 5.614 ( -0.000 0.000 -2.289) 2.289 ======================= Grid point 154 (75/80) ======================= q-point: ( 0.50 -0.36 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 5.006 -0.000 7.346) 8.889 0.895 ( 9.620 -0.000 14.644) 17.521 0.961 ( 2.495 -0.000 6.641) 7.094 1.340 ( -1.844 0.000 -4.213) 4.599 1.675 ( 2.347 0.000 -5.715) 6.178 1.741 ( -0.778 0.000 -5.897) 5.948 1.963 ( -0.287 0.000 -1.899) 1.920 2.054 ( 0.347 -0.000 6.992) 7.000 2.062 ( -0.738 -0.000 7.418) 7.455 2.347 ( -1.732 -0.000 3.550) 3.950 2.474 ( -0.496 0.000 -6.620) 6.638 2.493 ( -5.397 0.000 -6.665) 8.576 2.659 ( 0.861 0.000 -2.186) 2.349 2.725 ( 4.017 0.000 -6.013) 7.231 2.760 ( 2.047 -0.000 1.081) 2.315 2.890 ( -0.993 -0.000 3.520) 3.658 2.924 ( 0.228 -0.000 4.233) 4.239 2.951 ( 0.038 -0.000 3.355) 3.355 3.309 ( 0.175 0.000 -1.876) 1.884 3.375 ( 0.740 0.000 -2.722) 2.821 3.478 ( 1.440 0.000 -6.799) 6.950 3.534 ( -0.287 -0.000 4.071) 4.081 3.634 ( -2.143 0.000 -4.699) 5.164 4.018 ( 2.199 0.000 -1.486) 2.654 4.146 ( -0.366 -0.000 5.474) 5.487 4.231 ( 0.442 -0.000 1.829) 1.882 4.652 ( -0.645 -0.000 13.118) 13.134 4.999 ( 2.297 -0.000 -1.271) 2.625 5.305 ( -4.332 0.000 -1.589) 4.614 5.686 ( 2.563 0.000 -2.311) 3.451 ======================= Grid point 156 (76/80) ======================= q-point: ( 0.36 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 7.173 0.000 -0.000) 7.173 0.980 ( 6.028 0.000 -0.000) 6.028 1.052 ( 14.952 0.000 -0.000) 14.952 1.274 ( -7.806 -0.000 0.000) 7.806 1.805 ( 3.138 0.000 -0.000) 3.138 1.806 ( 1.062 0.000 -0.000) 1.062 1.956 ( -0.122 -0.000 0.000) 0.122 1.973 ( -1.697 -0.000 0.000) 1.697 2.034 ( 4.332 0.000 -0.000) 4.332 2.284 ( -1.463 -0.000 0.000) 1.463 2.463 ( -5.134 -0.000 0.000) 5.134 2.481 ( -4.129 -0.000 0.000) 4.129 2.744 ( 1.842 0.000 -0.000) 1.842 2.749 ( -4.859 -0.000 0.000) 4.859 2.805 ( 0.918 0.000 -0.000) 0.918 2.855 ( 0.276 0.000 -0.000) 0.276 2.856 ( 2.184 0.000 -0.000) 2.184 2.980 ( 4.293 0.000 -0.000) 4.293 3.344 ( 2.650 0.000 -0.000) 2.650 3.444 ( 2.113 0.000 -0.000) 2.113 3.474 ( -1.574 -0.000 0.000) 1.574 3.564 ( -0.204 -0.000 0.000) 0.204 3.625 ( -3.254 -0.000 0.000) 3.254 4.085 ( 0.605 0.000 -0.000) 0.605 4.089 ( 2.287 0.000 -0.000) 2.287 4.210 ( 0.079 0.000 -0.000) 0.079 4.493 ( 0.262 0.000 -0.000) 0.262 5.059 ( 2.301 0.000 -0.000) 2.301 5.212 ( -5.340 -0.000 0.000) 5.340 5.767 ( 2.152 0.000 -0.000) 2.152 ======================= Grid point 162 (77/80) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 4.400 0.000) 4.400 0.564 ( 0.000 4.964 0.000) 4.964 0.931 ( -0.000 -7.797 -0.000) 7.797 1.342 ( 0.000 11.441 0.000) 11.441 1.782 ( 0.000 4.540 0.000) 4.540 1.791 ( -0.000 -6.279 -0.000) 6.279 1.939 ( -0.000 -0.474 -0.000) 0.474 1.975 ( 0.000 0.793 0.000) 0.793 1.983 ( -0.000 -2.090 -0.000) 2.090 2.324 ( -0.000 -1.814 -0.000) 1.814 2.512 ( 0.000 4.568 0.000) 4.568 2.668 ( 0.000 1.360 0.000) 1.360 2.684 ( 0.000 1.141 0.000) 1.141 2.707 ( 0.000 0.525 0.000) 0.525 2.761 ( 0.000 1.595 0.000) 1.595 2.856 ( -0.000 -1.443 -0.000) 1.443 2.884 ( -0.000 -5.064 -0.000) 5.064 2.906 ( -0.000 -2.423 -0.000) 2.423 3.296 ( 0.000 1.012 0.000) 1.012 3.392 ( 0.000 0.403 0.000) 0.403 3.512 ( 0.000 0.519 0.000) 0.519 3.530 ( 0.000 3.757 0.000) 3.757 3.764 ( -0.000 -4.007 -0.000) 4.007 4.037 ( -0.000 -2.091 -0.000) 2.091 4.070 ( -0.000 -0.230 -0.000) 0.230 4.213 ( -0.000 -0.352 -0.000) 0.352 4.481 ( 0.000 0.378 0.000) 0.378 4.979 ( 0.000 1.352 0.000) 1.352 5.393 ( -0.000 -0.793 -0.000) 0.793 5.670 ( 0.000 0.057 0.000) 0.057 ======================= Grid point 186 (78/80) ======================= q-point: ( 0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 -0.000 5.240) 5.240 0.775 ( 0.000 -0.000 21.496) 21.496 0.938 ( 0.000 -0.000 7.132) 7.132 1.354 ( -0.000 0.000 -5.815) 5.815 1.651 ( -0.000 0.000 -5.936) 5.936 1.752 ( -0.000 0.000 -6.565) 6.565 1.962 ( -0.000 0.000 -1.891) 1.891 2.056 ( 0.000 -0.000 8.744) 8.744 2.072 ( 0.000 -0.000 8.173) 8.173 2.369 ( 0.000 -0.000 4.900) 4.900 2.473 ( -0.000 0.000 -7.803) 7.803 2.571 ( -0.000 0.000 -8.534) 8.534 2.642 ( -0.000 0.000 -0.592) 0.592 2.663 ( -0.000 0.000 -5.806) 5.806 2.740 ( 0.000 -0.000 0.172) 0.172 2.888 ( 0.000 -0.000 2.699) 2.699 2.922 ( 0.000 -0.000 4.638) 4.638 2.961 ( 0.000 -0.000 4.910) 4.910 3.312 ( -0.000 0.000 -1.842) 1.842 3.371 ( -0.000 0.000 -2.213) 2.213 3.460 ( -0.000 0.000 -8.136) 8.136 3.537 ( 0.000 -0.000 3.860) 3.860 3.655 ( -0.000 0.000 -5.583) 5.583 3.994 ( -0.000 0.000 -1.169) 1.169 4.150 ( 0.000 -0.000 5.909) 5.909 4.226 ( 0.000 -0.000 1.474) 1.474 4.659 ( 0.000 -0.000 13.782) 13.782 4.974 ( -0.000 0.000 -1.599) 1.599 5.355 ( -0.000 0.000 -2.735) 2.735 5.654 ( -0.000 0.000 -1.478) 1.478 ======================= Grid point 188 (79/80) ======================= q-point: ( 0.43 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 7.184 0.000 -0.000) 7.184 0.759 ( 13.230 0.000 -0.000) 13.230 0.887 ( 3.069 0.000 -0.000) 3.069 1.399 ( -4.114 -0.000 0.000) 4.114 1.752 ( 1.962 0.000 -0.000) 1.962 1.810 ( -1.560 -0.000 0.000) 1.560 1.961 ( -0.230 -0.000 0.000) 0.230 1.962 ( 2.694 0.000 -0.000) 2.694 1.985 ( 0.058 0.000 -0.000) 0.058 2.303 ( -0.524 -0.000 0.000) 0.524 2.543 ( -1.734 -0.000 0.000) 1.734 2.585 ( -6.849 -0.000 0.000) 6.849 2.703 ( 1.936 0.000 -0.000) 1.936 2.766 ( 2.328 0.000 -0.000) 2.328 2.812 ( 0.008 0.000 -0.000) 0.008 2.847 ( 0.420 0.000 -0.000) 0.420 2.847 ( -2.340 -0.000 0.000) 2.340 2.877 ( 5.995 0.000 -0.000) 5.995 3.313 ( 0.661 0.000 -0.000) 0.661 3.405 ( 1.239 0.000 -0.000) 1.239 3.504 ( -1.207 -0.000 0.000) 1.207 3.566 ( -0.143 -0.000 0.000) 0.143 3.694 ( -2.996 -0.000 0.000) 2.996 4.042 ( 2.292 0.000 -0.000) 2.292 4.073 ( 0.507 0.000 -0.000) 0.507 4.210 ( 0.010 0.000 -0.000) 0.010 4.488 ( 0.258 0.000 -0.000) 0.258 5.013 ( 1.997 0.000 -0.000) 1.997 5.322 ( -5.300 -0.000 0.000) 5.300 5.711 ( 3.182 0.000 -0.000) 3.182 ======================= Grid point 220 (80/80) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 0.000 0.000) 0.000 0.609 ( -0.000 0.000 -0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 1.437 ( -0.000 0.000 -0.000) 0.000 1.732 ( 0.000 0.000 -0.000) 0.000 1.836 ( -0.000 0.000 -0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.983 ( -0.000 0.000 -0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 -0.000) 0.000 2.686 ( -0.000 0.000 -0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.738 ( -0.000 0.000 -0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 -0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.877 ( -0.000 0.000 -0.000) 0.000 3.308 ( 0.000 0.000 -0.000) 0.000 3.395 ( -0.000 0.000 -0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 -0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 -0.000) 0.000 5.386 ( 0.000 0.000 -0.000) 0.000 5.670 ( -0.000 0.000 -0.000) 0.000 =================== 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 3/11760 10.0 101.021 77.913 107.635 0.000 0.000 0.000 3/11760 20.0 28.791 18.878 35.725 0.000 0.000 0.000 3/11760 30.0 11.750 7.676 15.860 0.000 0.000 0.000 3/11760 40.0 6.650 4.451 9.598 0.000 0.000 0.000 3/11760 50.0 4.532 3.095 6.859 0.000 0.000 0.000 3/11760 60.0 3.429 2.376 5.371 0.000 0.000 0.000 3/11760 70.0 2.765 1.935 4.442 0.000 0.000 0.000 3/11760 80.0 2.323 1.637 3.805 0.000 0.000 0.000 3/11760 90.0 2.007 1.422 3.338 0.000 0.000 0.000 3/11760 100.0 1.770 1.259 2.979 0.000 0.000 0.000 3/11760 110.0 1.586 1.131 2.694 0.000 0.000 0.000 3/11760 120.0 1.437 1.027 2.461 0.000 0.000 0.000 3/11760 130.0 1.315 0.942 2.267 0.000 0.000 0.000 3/11760 140.0 1.213 0.870 2.102 0.000 0.000 0.000 3/11760 150.0 1.126 0.808 1.960 0.000 0.000 0.000 3/11760 160.0 1.051 0.755 1.836 0.000 0.000 0.000 3/11760 170.0 0.986 0.709 1.728 0.000 0.000 0.000 3/11760 180.0 0.928 0.668 1.632 0.000 0.000 0.000 3/11760 190.0 0.877 0.632 1.546 0.000 0.000 0.000 3/11760 200.0 0.832 0.599 1.469 0.000 0.000 0.000 3/11760 210.0 0.791 0.570 1.399 0.000 0.000 0.000 3/11760 220.0 0.753 0.543 1.336 0.000 0.000 0.000 3/11760 230.0 0.720 0.519 1.278 0.000 0.000 0.000 3/11760 240.0 0.689 0.497 1.225 0.000 0.000 0.000 3/11760 250.0 0.661 0.477 1.176 0.000 0.000 0.000 3/11760 260.0 0.635 0.458 1.131 0.000 0.000 0.000 3/11760 270.0 0.611 0.441 1.090 0.000 0.000 0.000 3/11760 280.0 0.589 0.425 1.051 0.000 0.000 0.000 3/11760 290.0 0.568 0.410 1.015 0.000 0.000 0.000 3/11760 300.0 0.549 0.396 0.982 0.000 0.000 0.000 3/11760 310.0 0.531 0.383 0.950 0.000 0.000 0.000 3/11760 320.0 0.514 0.371 0.921 0.000 0.000 0.000 3/11760 330.0 0.498 0.360 0.893 0.000 0.000 0.000 3/11760 340.0 0.484 0.349 0.867 0.000 0.000 0.000 3/11760 350.0 0.470 0.339 0.842 0.000 0.000 0.000 3/11760 360.0 0.456 0.330 0.819 0.000 0.000 0.000 3/11760 370.0 0.444 0.321 0.797 0.000 0.000 0.000 3/11760 380.0 0.432 0.312 0.776 0.000 0.000 0.000 3/11760 390.0 0.421 0.304 0.757 0.000 0.000 0.000 3/11760 400.0 0.410 0.297 0.738 0.000 0.000 0.000 3/11760 410.0 0.400 0.289 0.720 0.000 0.000 0.000 3/11760 420.0 0.391 0.282 0.703 0.000 0.000 0.000 3/11760 430.0 0.382 0.276 0.687 0.000 0.000 0.000 3/11760 440.0 0.373 0.270 0.671 0.000 0.000 0.000 3/11760 450.0 0.365 0.264 0.656 0.000 0.000 0.000 3/11760 460.0 0.357 0.258 0.642 0.000 0.000 0.000 3/11760 470.0 0.349 0.252 0.629 0.000 0.000 0.000 3/11760 480.0 0.342 0.247 0.616 0.000 0.000 0.000 3/11760 490.0 0.335 0.242 0.603 0.000 0.000 0.000 3/11760 500.0 0.328 0.237 0.591 0.000 0.000 0.000 3/11760 510.0 0.322 0.232 0.580 0.000 0.000 0.000 3/11760 520.0 0.315 0.228 0.569 0.000 0.000 0.000 3/11760 530.0 0.309 0.224 0.558 0.000 0.000 0.000 3/11760 540.0 0.304 0.219 0.548 0.000 0.000 0.000 3/11760 550.0 0.298 0.215 0.538 0.000 0.000 0.000 3/11760 560.0 0.293 0.212 0.528 0.000 0.000 0.000 3/11760 570.0 0.288 0.208 0.519 0.000 0.000 0.000 3/11760 580.0 0.283 0.204 0.510 0.000 0.000 0.000 3/11760 590.0 0.278 0.201 0.501 0.000 0.000 0.000 3/11760 600.0 0.273 0.198 0.493 0.000 0.000 0.000 3/11760 610.0 0.269 0.194 0.485 0.000 0.000 0.000 3/11760 620.0 0.264 0.191 0.477 0.000 0.000 0.000 3/11760 630.0 0.260 0.188 0.470 0.000 0.000 0.000 3/11760 640.0 0.256 0.185 0.463 0.000 0.000 0.000 3/11760 650.0 0.252 0.182 0.455 0.000 0.000 0.000 3/11760 660.0 0.248 0.180 0.449 0.000 0.000 0.000 3/11760 670.0 0.245 0.177 0.442 0.000 0.000 0.000 3/11760 680.0 0.241 0.174 0.435 0.000 0.000 0.000 3/11760 690.0 0.237 0.172 0.429 0.000 0.000 0.000 3/11760 700.0 0.234 0.169 0.423 0.000 0.000 0.000 3/11760 710.0 0.231 0.167 0.417 0.000 0.000 0.000 3/11760 720.0 0.228 0.165 0.411 0.000 0.000 0.000 3/11760 730.0 0.224 0.162 0.406 0.000 0.000 0.000 3/11760 740.0 0.221 0.160 0.400 0.000 0.000 0.000 3/11760 750.0 0.218 0.158 0.395 0.000 0.000 0.000 3/11760 760.0 0.216 0.156 0.390 0.000 0.000 0.000 3/11760 770.0 0.213 0.154 0.385 0.000 0.000 0.000 3/11760 780.0 0.210 0.152 0.380 0.000 0.000 0.000 3/11760 790.0 0.207 0.150 0.375 0.000 0.000 0.000 3/11760 800.0 0.205 0.148 0.370 0.000 0.000 0.000 3/11760 810.0 0.202 0.146 0.366 0.000 0.000 0.000 3/11760 820.0 0.200 0.145 0.361 0.000 0.000 0.000 3/11760 830.0 0.197 0.143 0.357 0.000 0.000 0.000 3/11760 840.0 0.195 0.141 0.353 0.000 0.000 0.000 3/11760 850.0 0.193 0.139 0.349 0.000 0.000 0.000 3/11760 860.0 0.191 0.138 0.345 0.000 0.000 0.000 3/11760 870.0 0.188 0.136 0.341 0.000 0.000 0.000 3/11760 880.0 0.186 0.135 0.337 0.000 0.000 0.000 3/11760 890.0 0.184 0.133 0.333 0.000 0.000 0.000 3/11760 900.0 0.182 0.132 0.329 0.000 0.000 0.000 3/11760 910.0 0.180 0.130 0.326 0.000 0.000 0.000 3/11760 920.0 0.178 0.129 0.322 0.000 0.000 0.000 3/11760 930.0 0.176 0.127 0.319 0.000 0.000 0.000 3/11760 940.0 0.174 0.126 0.316 0.000 0.000 0.000 3/11760 950.0 0.172 0.125 0.312 0.000 0.000 0.000 3/11760 960.0 0.171 0.123 0.309 0.000 0.000 0.000 3/11760 970.0 0.169 0.122 0.306 0.000 0.000 0.000 3/11760 980.0 0.167 0.121 0.303 0.000 0.000 0.000 3/11760 990.0 0.166 0.120 0.300 0.000 0.000 0.000 3/11760 1000.0 0.164 0.119 0.297 0.000 0.000 0.000 3/11760 Thermal conductivity related properties were written into "kappa-m1756.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:08:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|