----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:08:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 -3.618533695000000 6.903406065000000 3.189021734999999 b 3.618533695000000 -6.903406065000000 3.189021734999999 c 3.618533695000000 6.903406065000000 -3.189021734999999 Atomic positions (fractional): *1 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 *3 As 0.40185066081191 0.15831127044424 0.56016193125615 74.922 4 As 0.59814933918809 0.84168872955576 0.43983806874385 74.922 5 As 0.90185066081191 0.34168872955576 0.24353939036768 74.922 6 As 0.09814933918809 0.65831127044424 0.75646060963232 74.922 *7 Rb 0.64400321308228 0.33628648356115 0.98028969664344 85.468 8 Rb 0.35599678691772 0.66371351643885 0.01971030335656 85.468 9 Rb 0.85599678691772 0.83628648356115 0.69228327047887 85.468 10 Rb 0.14400321308228 0.16371351643884 0.30771672952113 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.237067390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.806812130000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.378043469999999 Atomic positions (fractional): *1 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 1 2 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 2 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 4 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 2 *5 As 0.15831127044424 0.40185066081191 0.00000000000000 74.922 > 3 6 As 0.34168872955576 0.09814933918809 0.50000000000000 74.922 > 4 7 As 0.84168872955576 0.40185066081191 0.50000000000000 74.922 > 5 8 As 0.65831127044424 0.09814933918809 0.00000000000000 74.922 > 6 9 As 0.65831127044424 0.90185066081191 0.50000000000000 74.922 > 3 10 As 0.84168872955576 0.59814933918809 0.00000000000000 74.922 > 4 11 As 0.34168872955576 0.90185066081191 0.00000000000000 74.922 > 5 12 As 0.15831127044424 0.59814933918809 0.50000000000000 74.922 > 6 *13 Rb 0.83628648356115 0.14400321308228 0.50000000000000 85.468 > 7 14 Rb 0.66371351643885 0.35599678691772 0.00000000000000 85.468 > 8 15 Rb 0.33628648356115 0.35599678691772 0.50000000000000 85.468 > 9 16 Rb 0.16371351643884 0.14400321308228 0.00000000000000 85.468 > 10 17 Rb 0.33628648356115 0.64400321308228 0.00000000000000 85.468 > 7 18 Rb 0.16371351643884 0.85599678691772 0.50000000000000 85.468 > 8 19 Rb 0.83628648356115 0.85599678691772 0.00000000000000 85.468 > 9 20 Rb 0.66371351643885 0.64400321308228 0.50000000000000 85.468 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.474134780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.806812130000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.134130409999997 Atomic positions (fractional): *1 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 2 8 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 2 9 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 2 10 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 2 11 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 2 12 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 2 13 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 2 20 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 2 21 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 2 22 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 2 23 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 2 24 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 2 *25 As 0.07915563522212 0.40185066081191 0.00000000000000 74.922 > 3 26 As 0.57915563522212 0.40185066081191 0.00000000000000 74.922 > 3 27 As 0.07915563522212 0.40185066081191 0.33333333333333 74.922 > 3 28 As 0.57915563522212 0.40185066081191 0.33333333333333 74.922 > 3 29 As 0.07915563522212 0.40185066081191 0.66666666666667 74.922 > 3 30 As 0.57915563522212 0.40185066081191 0.66666666666667 74.922 > 3 31 As 0.17084436477788 0.09814933918809 0.16666666666667 74.922 > 4 32 As 0.67084436477788 0.09814933918809 0.16666666666667 74.922 > 4 33 As 0.17084436477788 0.09814933918809 0.50000000000000 74.922 > 4 34 As 0.67084436477788 0.09814933918809 0.50000000000000 74.922 > 4 35 As 0.17084436477788 0.09814933918809 0.83333333333333 74.922 > 4 36 As 0.67084436477788 0.09814933918809 0.83333333333333 74.922 > 4 37 As 0.42084436477788 0.40185066081191 0.16666666666667 74.922 > 5 38 As 0.92084436477788 0.40185066081191 0.16666666666667 74.922 > 5 39 As 0.42084436477788 0.40185066081191 0.50000000000000 74.922 > 5 40 As 0.92084436477788 0.40185066081191 0.50000000000000 74.922 > 5 41 As 0.42084436477788 0.40185066081191 0.83333333333333 74.922 > 5 42 As 0.92084436477788 0.40185066081191 0.83333333333333 74.922 > 5 43 As 0.32915563522212 0.09814933918809 0.00000000000000 74.922 > 6 44 As 0.82915563522212 0.09814933918809 0.00000000000000 74.922 > 6 45 As 0.32915563522212 0.09814933918809 0.33333333333333 74.922 > 6 46 As 0.82915563522212 0.09814933918809 0.33333333333333 74.922 > 6 47 As 0.32915563522212 0.09814933918809 0.66666666666667 74.922 > 6 48 As 0.82915563522212 0.09814933918809 0.66666666666667 74.922 > 6 49 As 0.32915563522212 0.90185066081191 0.16666666666667 74.922 > 3 50 As 0.82915563522212 0.90185066081191 0.16666666666667 74.922 > 3 51 As 0.32915563522212 0.90185066081191 0.50000000000000 74.922 > 3 52 As 0.82915563522212 0.90185066081191 0.50000000000000 74.922 > 3 53 As 0.32915563522212 0.90185066081191 0.83333333333333 74.922 > 3 54 As 0.82915563522212 0.90185066081191 0.83333333333333 74.922 > 3 55 As 0.42084436477788 0.59814933918809 0.00000000000000 74.922 > 4 56 As 0.92084436477788 0.59814933918809 0.00000000000000 74.922 > 4 57 As 0.42084436477788 0.59814933918809 0.33333333333333 74.922 > 4 58 As 0.92084436477788 0.59814933918809 0.33333333333333 74.922 > 4 59 As 0.42084436477788 0.59814933918809 0.66666666666667 74.922 > 4 60 As 0.92084436477788 0.59814933918809 0.66666666666667 74.922 > 4 61 As 0.17084436477788 0.90185066081191 0.00000000000000 74.922 > 5 62 As 0.67084436477788 0.90185066081191 0.00000000000000 74.922 > 5 63 As 0.17084436477788 0.90185066081191 0.33333333333333 74.922 > 5 64 As 0.67084436477788 0.90185066081191 0.33333333333333 74.922 > 5 65 As 0.17084436477788 0.90185066081191 0.66666666666667 74.922 > 5 66 As 0.67084436477788 0.90185066081191 0.66666666666667 74.922 > 5 67 As 0.07915563522212 0.59814933918809 0.16666666666667 74.922 > 6 68 As 0.57915563522212 0.59814933918809 0.16666666666667 74.922 > 6 69 As 0.07915563522212 0.59814933918809 0.50000000000000 74.922 > 6 70 As 0.57915563522212 0.59814933918809 0.50000000000000 74.922 > 6 71 As 0.07915563522212 0.59814933918809 0.83333333333333 74.922 > 6 72 As 0.57915563522212 0.59814933918809 0.83333333333333 74.922 > 6 *73 Rb 0.41814324178058 0.14400321308228 0.16666666666667 85.468 > 7 74 Rb 0.91814324178058 0.14400321308228 0.16666666666667 85.468 > 7 75 Rb 0.41814324178058 0.14400321308228 0.50000000000000 85.468 > 7 76 Rb 0.91814324178058 0.14400321308228 0.50000000000000 85.468 > 7 77 Rb 0.41814324178058 0.14400321308228 0.83333333333333 85.468 > 7 78 Rb 0.91814324178058 0.14400321308228 0.83333333333333 85.468 > 7 79 Rb 0.33185675821942 0.35599678691772 0.00000000000000 85.468 > 8 80 Rb 0.83185675821942 0.35599678691772 0.00000000000000 85.468 > 8 81 Rb 0.33185675821942 0.35599678691772 0.33333333333333 85.468 > 8 82 Rb 0.83185675821942 0.35599678691772 0.33333333333333 85.468 > 8 83 Rb 0.33185675821942 0.35599678691772 0.66666666666667 85.468 > 8 84 Rb 0.83185675821942 0.35599678691772 0.66666666666667 85.468 > 8 85 Rb 0.16814324178058 0.35599678691772 0.16666666666667 85.468 > 9 86 Rb 0.66814324178058 0.35599678691772 0.16666666666667 85.468 > 9 87 Rb 0.16814324178058 0.35599678691772 0.50000000000000 85.468 > 9 88 Rb 0.66814324178058 0.35599678691772 0.50000000000000 85.468 > 9 89 Rb 0.16814324178058 0.35599678691772 0.83333333333333 85.468 > 9 90 Rb 0.66814324178058 0.35599678691772 0.83333333333333 85.468 > 9 91 Rb 0.08185675821942 0.14400321308228 0.00000000000000 85.468 > 10 92 Rb 0.58185675821942 0.14400321308228 0.00000000000000 85.468 > 10 93 Rb 0.08185675821942 0.14400321308228 0.33333333333333 85.468 > 10 94 Rb 0.58185675821942 0.14400321308228 0.33333333333333 85.468 > 10 95 Rb 0.08185675821942 0.14400321308228 0.66666666666667 85.468 > 10 96 Rb 0.58185675821942 0.14400321308228 0.66666666666667 85.468 > 10 97 Rb 0.16814324178058 0.64400321308228 0.00000000000000 85.468 > 7 98 Rb 0.66814324178058 0.64400321308228 0.00000000000000 85.468 > 7 99 Rb 0.16814324178058 0.64400321308228 0.33333333333333 85.468 > 7 100 Rb 0.66814324178058 0.64400321308228 0.33333333333333 85.468 > 7 101 Rb 0.16814324178058 0.64400321308228 0.66666666666667 85.468 > 7 102 Rb 0.66814324178058 0.64400321308228 0.66666666666667 85.468 > 7 103 Rb 0.08185675821942 0.85599678691772 0.16666666666667 85.468 > 8 104 Rb 0.58185675821942 0.85599678691772 0.16666666666667 85.468 > 8 105 Rb 0.08185675821942 0.85599678691772 0.50000000000000 85.468 > 8 106 Rb 0.58185675821942 0.85599678691772 0.50000000000000 85.468 > 8 107 Rb 0.08185675821942 0.85599678691772 0.83333333333333 85.468 > 8 108 Rb 0.58185675821942 0.85599678691772 0.83333333333333 85.468 > 8 109 Rb 0.41814324178058 0.85599678691772 0.00000000000000 85.468 > 9 110 Rb 0.91814324178058 0.85599678691772 0.00000000000000 85.468 > 9 111 Rb 0.41814324178058 0.85599678691772 0.33333333333333 85.468 > 9 112 Rb 0.91814324178058 0.85599678691772 0.33333333333333 85.468 > 9 113 Rb 0.41814324178058 0.85599678691772 0.66666666666667 85.468 > 9 114 Rb 0.91814324178058 0.85599678691772 0.66666666666667 85.468 > 9 115 Rb 0.33185675821942 0.64400321308228 0.16666666666667 85.468 > 10 116 Rb 0.83185675821942 0.64400321308228 0.16666666666667 85.468 > 10 117 Rb 0.33185675821942 0.64400321308228 0.50000000000000 85.468 > 10 118 Rb 0.83185675821942 0.64400321308228 0.50000000000000 85.468 > 10 119 Rb 0.33185675821942 0.64400321308228 0.83333333333333 85.468 > 10 120 Rb 0.83185675821942 0.64400321308228 0.83333333333333 85.468 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3738170 0.0000000 0.0000000 0.0000000 5.4660839 0.0000000 0.0000000 0.0000000 8.9064725 -------------------------- Born effective charges -------------------------- 1 Si 0.3741500 0.0000000 0.0000000 0.0000000 0.6857129 0.0000000 0.0000000 0.0000000 4.0093761 2 Si 0.3741500 0.0000000 0.0000000 0.0000000 0.6857129 0.0000000 0.0000000 0.0000000 4.0093761 3 As -1.4521615 0.4365410 0.0000000 0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 4 As -1.4521615 0.4365410 0.0000000 0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 5 As -1.4521615 -0.4365410 0.0000000 -0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 6 As -1.4521615 -0.4365410 0.0000000 -0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 7 Rb 1.2650865 0.3233027 0.0000000 0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 8 Rb 1.2650865 0.3233027 0.0000000 0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 9 Rb 1.2650865 -0.3233027 0.0000000 -0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 10 Rb 1.2650865 -0.3233027 0.0000000 -0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 ---------------------------------------------------------------------------- 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): 0.006 Solver_block: 100 / 160 - Time: 0.870 Solver_block: 160 / 160 - Time: 0.563 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.562 --------------------------------- 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 (yx) 0.00000000 (yx) 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 2026-01-07 22:09:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:09:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 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 -3.618533695000000 6.903406065000000 3.189021734999999 b 3.618533695000000 -6.903406065000000 3.189021734999999 c 3.618533695000000 6.903406065000000 -3.189021734999999 Atomic positions (fractional): 1 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 3 As 0.40185066081191 0.15831127044424 0.56016193125615 74.922 4 As 0.59814933918809 0.84168872955576 0.43983806874385 74.922 5 As 0.90185066081191 0.34168872955576 0.24353939036768 74.922 6 As 0.09814933918809 0.65831127044424 0.75646060963232 74.922 7 Rb 0.64400321308228 0.33628648356115 0.98028969664344 85.468 8 Rb 0.35599678691772 0.66371351643885 0.01971030335656 85.468 9 Rb 0.85599678691772 0.83628648356115 0.69228327047887 85.468 10 Rb 0.14400321308228 0.16371351643884 0.30771672952113 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.474134780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.806812130000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.134130409999997 Atomic positions (fractional): 1 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 7 9 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 7 10 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 7 11 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 7 12 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 7 13 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 7 20 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 7 21 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 7 22 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 7 23 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 7 24 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 7 25 As 0.07915563522212 0.40185066081191 0.00000000000000 74.922 > 25 26 As 0.57915563522212 0.40185066081191 0.00000000000000 74.922 > 25 27 As 0.07915563522212 0.40185066081191 0.33333333333333 74.922 > 25 28 As 0.57915563522212 0.40185066081191 0.33333333333333 74.922 > 25 29 As 0.07915563522212 0.40185066081191 0.66666666666667 74.922 > 25 30 As 0.57915563522212 0.40185066081191 0.66666666666667 74.922 > 25 31 As 0.17084436477788 0.09814933918809 0.16666666666667 74.922 > 31 32 As 0.67084436477788 0.09814933918809 0.16666666666667 74.922 > 31 33 As 0.17084436477788 0.09814933918809 0.50000000000000 74.922 > 31 34 As 0.67084436477788 0.09814933918809 0.50000000000000 74.922 > 31 35 As 0.17084436477788 0.09814933918809 0.83333333333333 74.922 > 31 36 As 0.67084436477788 0.09814933918809 0.83333333333333 74.922 > 31 37 As 0.42084436477788 0.40185066081191 0.16666666666667 74.922 > 37 38 As 0.92084436477788 0.40185066081191 0.16666666666667 74.922 > 37 39 As 0.42084436477788 0.40185066081191 0.50000000000000 74.922 > 37 40 As 0.92084436477788 0.40185066081191 0.50000000000000 74.922 > 37 41 As 0.42084436477788 0.40185066081191 0.83333333333333 74.922 > 37 42 As 0.92084436477788 0.40185066081191 0.83333333333333 74.922 > 37 43 As 0.32915563522212 0.09814933918809 0.00000000000000 74.922 > 43 44 As 0.82915563522212 0.09814933918809 0.00000000000000 74.922 > 43 45 As 0.32915563522212 0.09814933918809 0.33333333333333 74.922 > 43 46 As 0.82915563522212 0.09814933918809 0.33333333333333 74.922 > 43 47 As 0.32915563522212 0.09814933918809 0.66666666666667 74.922 > 43 48 As 0.82915563522212 0.09814933918809 0.66666666666667 74.922 > 43 49 As 0.32915563522212 0.90185066081191 0.16666666666667 74.922 > 25 50 As 0.82915563522212 0.90185066081191 0.16666666666667 74.922 > 25 51 As 0.32915563522212 0.90185066081191 0.50000000000000 74.922 > 25 52 As 0.82915563522212 0.90185066081191 0.50000000000000 74.922 > 25 53 As 0.32915563522212 0.90185066081191 0.83333333333333 74.922 > 25 54 As 0.82915563522212 0.90185066081191 0.83333333333333 74.922 > 25 55 As 0.42084436477788 0.59814933918809 0.00000000000000 74.922 > 31 56 As 0.92084436477788 0.59814933918809 0.00000000000000 74.922 > 31 57 As 0.42084436477788 0.59814933918809 0.33333333333333 74.922 > 31 58 As 0.92084436477788 0.59814933918809 0.33333333333333 74.922 > 31 59 As 0.42084436477788 0.59814933918809 0.66666666666667 74.922 > 31 60 As 0.92084436477788 0.59814933918809 0.66666666666667 74.922 > 31 61 As 0.17084436477788 0.90185066081191 0.00000000000000 74.922 > 37 62 As 0.67084436477788 0.90185066081191 0.00000000000000 74.922 > 37 63 As 0.17084436477788 0.90185066081191 0.33333333333333 74.922 > 37 64 As 0.67084436477788 0.90185066081191 0.33333333333333 74.922 > 37 65 As 0.17084436477788 0.90185066081191 0.66666666666667 74.922 > 37 66 As 0.67084436477788 0.90185066081191 0.66666666666667 74.922 > 37 67 As 0.07915563522212 0.59814933918809 0.16666666666667 74.922 > 43 68 As 0.57915563522212 0.59814933918809 0.16666666666667 74.922 > 43 69 As 0.07915563522212 0.59814933918809 0.50000000000000 74.922 > 43 70 As 0.57915563522212 0.59814933918809 0.50000000000000 74.922 > 43 71 As 0.07915563522212 0.59814933918809 0.83333333333333 74.922 > 43 72 As 0.57915563522212 0.59814933918809 0.83333333333333 74.922 > 43 73 Rb 0.41814324178058 0.14400321308228 0.16666666666667 85.468 > 73 74 Rb 0.91814324178058 0.14400321308228 0.16666666666667 85.468 > 73 75 Rb 0.41814324178058 0.14400321308228 0.50000000000000 85.468 > 73 76 Rb 0.91814324178058 0.14400321308228 0.50000000000000 85.468 > 73 77 Rb 0.41814324178058 0.14400321308228 0.83333333333333 85.468 > 73 78 Rb 0.91814324178058 0.14400321308228 0.83333333333333 85.468 > 73 79 Rb 0.33185675821942 0.35599678691772 0.00000000000000 85.468 > 79 80 Rb 0.83185675821942 0.35599678691772 0.00000000000000 85.468 > 79 81 Rb 0.33185675821942 0.35599678691772 0.33333333333333 85.468 > 79 82 Rb 0.83185675821942 0.35599678691772 0.33333333333333 85.468 > 79 83 Rb 0.33185675821942 0.35599678691772 0.66666666666667 85.468 > 79 84 Rb 0.83185675821942 0.35599678691772 0.66666666666667 85.468 > 79 85 Rb 0.16814324178058 0.35599678691772 0.16666666666667 85.468 > 85 86 Rb 0.66814324178058 0.35599678691772 0.16666666666667 85.468 > 85 87 Rb 0.16814324178058 0.35599678691772 0.50000000000000 85.468 > 85 88 Rb 0.66814324178058 0.35599678691772 0.50000000000000 85.468 > 85 89 Rb 0.16814324178058 0.35599678691772 0.83333333333333 85.468 > 85 90 Rb 0.66814324178058 0.35599678691772 0.83333333333333 85.468 > 85 91 Rb 0.08185675821942 0.14400321308228 0.00000000000000 85.468 > 91 92 Rb 0.58185675821942 0.14400321308228 0.00000000000000 85.468 > 91 93 Rb 0.08185675821942 0.14400321308228 0.33333333333333 85.468 > 91 94 Rb 0.58185675821942 0.14400321308228 0.33333333333333 85.468 > 91 95 Rb 0.08185675821942 0.14400321308228 0.66666666666667 85.468 > 91 96 Rb 0.58185675821942 0.14400321308228 0.66666666666667 85.468 > 91 97 Rb 0.16814324178058 0.64400321308228 0.00000000000000 85.468 > 73 98 Rb 0.66814324178058 0.64400321308228 0.00000000000000 85.468 > 73 99 Rb 0.16814324178058 0.64400321308228 0.33333333333333 85.468 > 73 100 Rb 0.66814324178058 0.64400321308228 0.33333333333333 85.468 > 73 101 Rb 0.16814324178058 0.64400321308228 0.66666666666667 85.468 > 73 102 Rb 0.66814324178058 0.64400321308228 0.66666666666667 85.468 > 73 103 Rb 0.08185675821942 0.85599678691772 0.16666666666667 85.468 > 79 104 Rb 0.58185675821942 0.85599678691772 0.16666666666667 85.468 > 79 105 Rb 0.08185675821942 0.85599678691772 0.50000000000000 85.468 > 79 106 Rb 0.58185675821942 0.85599678691772 0.50000000000000 85.468 > 79 107 Rb 0.08185675821942 0.85599678691772 0.83333333333333 85.468 > 79 108 Rb 0.58185675821942 0.85599678691772 0.83333333333333 85.468 > 79 109 Rb 0.41814324178058 0.85599678691772 0.00000000000000 85.468 > 85 110 Rb 0.91814324178058 0.85599678691772 0.00000000000000 85.468 > 85 111 Rb 0.41814324178058 0.85599678691772 0.33333333333333 85.468 > 85 112 Rb 0.91814324178058 0.85599678691772 0.33333333333333 85.468 > 85 113 Rb 0.41814324178058 0.85599678691772 0.66666666666667 85.468 > 85 114 Rb 0.91814324178058 0.85599678691772 0.66666666666667 85.468 > 85 115 Rb 0.33185675821942 0.64400321308228 0.16666666666667 85.468 > 91 116 Rb 0.83185675821942 0.64400321308228 0.16666666666667 85.468 > 91 117 Rb 0.33185675821942 0.64400321308228 0.50000000000000 85.468 > 91 118 Rb 0.83185675821942 0.64400321308228 0.50000000000000 85.468 > 91 119 Rb 0.33185675821942 0.64400321308228 0.83333333333333 85.468 > 91 120 Rb 0.83185675821942 0.64400321308228 0.83333333333333 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3738170 0.0000000 0.0000000 0.0000000 5.4660839 0.0000000 0.0000000 0.0000000 8.9064725 -------------------------- Born effective charges -------------------------- 1 Si 0.3741500 0.0000000 0.0000000 0.0000000 0.6857129 0.0000000 0.0000000 0.0000000 4.0093761 2 Si 0.3741500 0.0000000 0.0000000 0.0000000 0.6857129 0.0000000 0.0000000 0.0000000 4.0093761 3 As -1.4521615 0.4365410 0.0000000 0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 4 As -1.4521615 0.4365410 0.0000000 0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 5 As -1.4521615 -0.4365410 0.0000000 -0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 6 As -1.4521615 -0.4365410 0.0000000 -0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 7 Rb 1.2650865 0.3233027 0.0000000 0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 8 Rb 1.2650865 0.3233027 0.0000000 0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 9 Rb 1.2650865 -0.3233027 0.0000000 -0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 10 Rb 1.2650865 -0.3233027 0.0000000 -0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 ---------------------------------------------------------------------------- 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[ 25, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 2026-01-07 22:09:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:09:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 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 -3.618533695000000 6.903406065000000 3.189021734999999 b 3.618533695000000 -6.903406065000000 3.189021734999999 c 3.618533695000000 6.903406065000000 -3.189021734999999 Atomic positions (fractional): 1 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 3 As 0.40185066081191 0.15831127044424 0.56016193125615 74.922 4 As 0.59814933918809 0.84168872955576 0.43983806874385 74.922 5 As 0.90185066081191 0.34168872955576 0.24353939036768 74.922 6 As 0.09814933918809 0.65831127044424 0.75646060963232 74.922 7 Rb 0.64400321308228 0.33628648356115 0.98028969664344 85.468 8 Rb 0.35599678691772 0.66371351643885 0.01971030335656 85.468 9 Rb 0.85599678691772 0.83628648356115 0.69228327047887 85.468 10 Rb 0.14400321308228 0.16371351643884 0.30771672952113 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.474134780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.806812130000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.134130409999997 Atomic positions (fractional): 1 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 7 9 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 7 10 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 7 11 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 7 12 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 7 13 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 7 20 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 7 21 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 7 22 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 7 23 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 7 24 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 7 25 As 0.07915563522212 0.40185066081191 0.00000000000000 74.922 > 25 26 As 0.57915563522212 0.40185066081191 0.00000000000000 74.922 > 25 27 As 0.07915563522212 0.40185066081191 0.33333333333333 74.922 > 25 28 As 0.57915563522212 0.40185066081191 0.33333333333333 74.922 > 25 29 As 0.07915563522212 0.40185066081191 0.66666666666667 74.922 > 25 30 As 0.57915563522212 0.40185066081191 0.66666666666667 74.922 > 25 31 As 0.17084436477788 0.09814933918809 0.16666666666667 74.922 > 31 32 As 0.67084436477788 0.09814933918809 0.16666666666667 74.922 > 31 33 As 0.17084436477788 0.09814933918809 0.50000000000000 74.922 > 31 34 As 0.67084436477788 0.09814933918809 0.50000000000000 74.922 > 31 35 As 0.17084436477788 0.09814933918809 0.83333333333333 74.922 > 31 36 As 0.67084436477788 0.09814933918809 0.83333333333333 74.922 > 31 37 As 0.42084436477788 0.40185066081191 0.16666666666667 74.922 > 37 38 As 0.92084436477788 0.40185066081191 0.16666666666667 74.922 > 37 39 As 0.42084436477788 0.40185066081191 0.50000000000000 74.922 > 37 40 As 0.92084436477788 0.40185066081191 0.50000000000000 74.922 > 37 41 As 0.42084436477788 0.40185066081191 0.83333333333333 74.922 > 37 42 As 0.92084436477788 0.40185066081191 0.83333333333333 74.922 > 37 43 As 0.32915563522212 0.09814933918809 0.00000000000000 74.922 > 43 44 As 0.82915563522212 0.09814933918809 0.00000000000000 74.922 > 43 45 As 0.32915563522212 0.09814933918809 0.33333333333333 74.922 > 43 46 As 0.82915563522212 0.09814933918809 0.33333333333333 74.922 > 43 47 As 0.32915563522212 0.09814933918809 0.66666666666667 74.922 > 43 48 As 0.82915563522212 0.09814933918809 0.66666666666667 74.922 > 43 49 As 0.32915563522212 0.90185066081191 0.16666666666667 74.922 > 25 50 As 0.82915563522212 0.90185066081191 0.16666666666667 74.922 > 25 51 As 0.32915563522212 0.90185066081191 0.50000000000000 74.922 > 25 52 As 0.82915563522212 0.90185066081191 0.50000000000000 74.922 > 25 53 As 0.32915563522212 0.90185066081191 0.83333333333333 74.922 > 25 54 As 0.82915563522212 0.90185066081191 0.83333333333333 74.922 > 25 55 As 0.42084436477788 0.59814933918809 0.00000000000000 74.922 > 31 56 As 0.92084436477788 0.59814933918809 0.00000000000000 74.922 > 31 57 As 0.42084436477788 0.59814933918809 0.33333333333333 74.922 > 31 58 As 0.92084436477788 0.59814933918809 0.33333333333333 74.922 > 31 59 As 0.42084436477788 0.59814933918809 0.66666666666667 74.922 > 31 60 As 0.92084436477788 0.59814933918809 0.66666666666667 74.922 > 31 61 As 0.17084436477788 0.90185066081191 0.00000000000000 74.922 > 37 62 As 0.67084436477788 0.90185066081191 0.00000000000000 74.922 > 37 63 As 0.17084436477788 0.90185066081191 0.33333333333333 74.922 > 37 64 As 0.67084436477788 0.90185066081191 0.33333333333333 74.922 > 37 65 As 0.17084436477788 0.90185066081191 0.66666666666667 74.922 > 37 66 As 0.67084436477788 0.90185066081191 0.66666666666667 74.922 > 37 67 As 0.07915563522212 0.59814933918809 0.16666666666667 74.922 > 43 68 As 0.57915563522212 0.59814933918809 0.16666666666667 74.922 > 43 69 As 0.07915563522212 0.59814933918809 0.50000000000000 74.922 > 43 70 As 0.57915563522212 0.59814933918809 0.50000000000000 74.922 > 43 71 As 0.07915563522212 0.59814933918809 0.83333333333333 74.922 > 43 72 As 0.57915563522212 0.59814933918809 0.83333333333333 74.922 > 43 73 Rb 0.41814324178058 0.14400321308228 0.16666666666667 85.468 > 73 74 Rb 0.91814324178058 0.14400321308228 0.16666666666667 85.468 > 73 75 Rb 0.41814324178058 0.14400321308228 0.50000000000000 85.468 > 73 76 Rb 0.91814324178058 0.14400321308228 0.50000000000000 85.468 > 73 77 Rb 0.41814324178058 0.14400321308228 0.83333333333333 85.468 > 73 78 Rb 0.91814324178058 0.14400321308228 0.83333333333333 85.468 > 73 79 Rb 0.33185675821942 0.35599678691772 0.00000000000000 85.468 > 79 80 Rb 0.83185675821942 0.35599678691772 0.00000000000000 85.468 > 79 81 Rb 0.33185675821942 0.35599678691772 0.33333333333333 85.468 > 79 82 Rb 0.83185675821942 0.35599678691772 0.33333333333333 85.468 > 79 83 Rb 0.33185675821942 0.35599678691772 0.66666666666667 85.468 > 79 84 Rb 0.83185675821942 0.35599678691772 0.66666666666667 85.468 > 79 85 Rb 0.16814324178058 0.35599678691772 0.16666666666667 85.468 > 85 86 Rb 0.66814324178058 0.35599678691772 0.16666666666667 85.468 > 85 87 Rb 0.16814324178058 0.35599678691772 0.50000000000000 85.468 > 85 88 Rb 0.66814324178058 0.35599678691772 0.50000000000000 85.468 > 85 89 Rb 0.16814324178058 0.35599678691772 0.83333333333333 85.468 > 85 90 Rb 0.66814324178058 0.35599678691772 0.83333333333333 85.468 > 85 91 Rb 0.08185675821942 0.14400321308228 0.00000000000000 85.468 > 91 92 Rb 0.58185675821942 0.14400321308228 0.00000000000000 85.468 > 91 93 Rb 0.08185675821942 0.14400321308228 0.33333333333333 85.468 > 91 94 Rb 0.58185675821942 0.14400321308228 0.33333333333333 85.468 > 91 95 Rb 0.08185675821942 0.14400321308228 0.66666666666667 85.468 > 91 96 Rb 0.58185675821942 0.14400321308228 0.66666666666667 85.468 > 91 97 Rb 0.16814324178058 0.64400321308228 0.00000000000000 85.468 > 73 98 Rb 0.66814324178058 0.64400321308228 0.00000000000000 85.468 > 73 99 Rb 0.16814324178058 0.64400321308228 0.33333333333333 85.468 > 73 100 Rb 0.66814324178058 0.64400321308228 0.33333333333333 85.468 > 73 101 Rb 0.16814324178058 0.64400321308228 0.66666666666667 85.468 > 73 102 Rb 0.66814324178058 0.64400321308228 0.66666666666667 85.468 > 73 103 Rb 0.08185675821942 0.85599678691772 0.16666666666667 85.468 > 79 104 Rb 0.58185675821942 0.85599678691772 0.16666666666667 85.468 > 79 105 Rb 0.08185675821942 0.85599678691772 0.50000000000000 85.468 > 79 106 Rb 0.58185675821942 0.85599678691772 0.50000000000000 85.468 > 79 107 Rb 0.08185675821942 0.85599678691772 0.83333333333333 85.468 > 79 108 Rb 0.58185675821942 0.85599678691772 0.83333333333333 85.468 > 79 109 Rb 0.41814324178058 0.85599678691772 0.00000000000000 85.468 > 85 110 Rb 0.91814324178058 0.85599678691772 0.00000000000000 85.468 > 85 111 Rb 0.41814324178058 0.85599678691772 0.33333333333333 85.468 > 85 112 Rb 0.91814324178058 0.85599678691772 0.33333333333333 85.468 > 85 113 Rb 0.41814324178058 0.85599678691772 0.66666666666667 85.468 > 85 114 Rb 0.91814324178058 0.85599678691772 0.66666666666667 85.468 > 85 115 Rb 0.33185675821942 0.64400321308228 0.16666666666667 85.468 > 91 116 Rb 0.83185675821942 0.64400321308228 0.16666666666667 85.468 > 91 117 Rb 0.33185675821942 0.64400321308228 0.50000000000000 85.468 > 91 118 Rb 0.83185675821942 0.64400321308228 0.50000000000000 85.468 > 91 119 Rb 0.33185675821942 0.64400321308228 0.83333333333333 85.468 > 91 120 Rb 0.83185675821942 0.64400321308228 0.83333333333333 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3738170 0.0000000 0.0000000 0.0000000 5.4660839 0.0000000 0.0000000 0.0000000 8.9064725 -------------------------- Born effective charges -------------------------- 1 Si 0.3741500 0.0000000 0.0000000 0.0000000 0.6857129 0.0000000 0.0000000 0.0000000 4.0093761 2 Si 0.3741500 0.0000000 0.0000000 0.0000000 0.6857129 0.0000000 0.0000000 0.0000000 4.0093761 3 As -1.4521615 0.4365410 0.0000000 0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 4 As -1.4521615 0.4365410 0.0000000 0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 5 As -1.4521615 -0.4365410 0.0000000 -0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 6 As -1.4521615 -0.4365410 0.0000000 -0.4894250 -1.5217323 0.0000000 0.0000000 0.0000000 -3.2696751 7 Rb 1.2650865 0.3233027 0.0000000 0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 8 Rb 1.2650865 0.3233027 0.0000000 0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 9 Rb 1.2650865 -0.3233027 0.0000000 -0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 10 Rb 1.2650865 -0.3233027 0.0000000 -0.2321585 1.1788758 0.0000000 0.0000000 0.0000000 1.2649870 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) --------------------------- 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 4 112 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 8 8 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: 0.61, Number of G-points: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/92) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 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 1.565 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.539 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 9.403 ( 0.000 0.000 0.000) 0.000 9.438 ( 0.000 0.000 0.000) 0.000 10.124 ( 0.000 0.000 0.000) 0.000 10.844 ( 0.000 0.000 0.000) 0.000 11.745 ( 0.000 0.000 0.000) 0.000 12.198 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/92) ======================= q-point: ( 0.00 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.000 -21.973 9.276) 23.851 0.727 ( -0.000 -3.664 15.133) 15.570 1.441 ( 0.000 1.640 3.002) 3.421 1.473 ( 0.000 8.779 4.563) 9.894 1.561 ( -0.000 -2.522 17.315) 17.498 1.603 ( 0.000 2.042 -3.231) 3.822 1.677 ( 0.000 1.590 -1.758) 2.370 1.971 ( -0.000 -1.681 0.740) 1.836 2.019 ( 0.000 2.100 -4.723) 5.169 2.117 ( -0.000 -2.302 0.350) 2.328 2.136 ( -0.000 -5.659 4.370) 7.150 2.339 ( -0.000 -0.908 1.381) 1.653 2.487 ( 0.000 3.866 2.177) 4.437 2.649 ( 0.000 4.154 0.333) 4.167 2.803 ( -0.000 1.221 10.669) 10.739 2.804 ( -0.000 -4.927 -1.843) 5.260 2.830 ( -0.000 -0.052 2.138) 2.138 3.022 ( 0.000 1.038 -5.245) 5.347 3.350 ( 0.000 1.245 -8.628) 8.718 3.863 ( -0.000 0.562 3.232) 3.280 3.916 ( -0.000 -1.141 3.390) 3.577 4.808 ( 0.000 0.162 -20.714) 20.715 5.882 ( -0.000 -0.258 8.960) 8.963 6.350 ( 0.000 0.090 -2.675) 2.677 9.479 ( -0.000 -0.115 4.099) 4.100 9.529 ( -0.000 0.268 4.395) 4.403 11.105 ( -0.000 -0.594 10.432) 10.449 11.387 ( 0.000 14.260 14.278) 20.180 11.724 ( -0.000 -2.437 -4.123) 4.789 11.997 ( 0.000 -2.600 -9.750) 10.090 ======================= Grid point 2 (3/92) ======================= q-point: ( 0.00 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.000 -3.521 -4.044) 5.362 1.210 ( 0.000 3.521 4.044) 5.362 1.437 ( -0.000 -2.479 1.312) 2.805 1.437 ( 0.000 2.479 -1.312) 2.805 1.532 ( -0.000 -6.902 -2.089) 7.211 1.532 ( 0.000 6.902 2.089) 7.211 1.770 ( -0.000 -1.642 -1.419) 2.171 1.770 ( 0.000 1.642 1.419) 2.171 2.060 ( -0.000 -5.716 -0.464) 5.735 2.060 ( 0.000 5.716 0.464) 5.735 2.441 ( -0.000 -4.744 1.845) 5.090 2.441 ( 0.000 4.744 -1.845) 5.090 2.487 ( -0.000 -1.535 0.312) 1.566 2.487 ( 0.000 1.535 -0.312) 1.566 2.849 ( -0.000 -5.213 0.024) 5.213 2.849 ( 0.000 5.213 -0.024) 5.213 2.992 ( 0.000 0.380 -7.040) 7.050 2.992 ( -0.000 -0.380 7.040) 7.050 3.776 ( 0.000 0.873 -28.851) 28.864 3.776 ( -0.000 -0.873 28.851) 28.864 3.962 ( -0.000 -0.284 -0.069) 0.293 3.962 ( 0.000 0.284 0.069) 0.293 6.184 ( 0.000 0.208 -5.887) 5.891 6.184 ( -0.000 -0.208 5.887) 5.891 9.632 ( 0.000 0.590 -0.882) 1.061 9.632 ( -0.000 -0.590 0.882) 1.061 11.488 ( 0.000 -1.119 -7.880) 7.959 11.488 ( -0.000 1.119 7.880) 7.959 11.687 ( -0.000 -7.489 -9.639) 12.206 11.687 ( 0.000 7.489 9.639) 12.206 ======================= Grid point 5 (4/92) ======================= q-point: (-0.01 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 8.442 12.231 -6.685) 16.296 0.674 ( 10.026 14.893 -7.451) 19.438 0.992 ( 11.929 3.773 -31.413) 33.813 1.399 ( 0.949 -11.596 -2.423) 11.885 1.553 ( -0.729 0.176 3.867) 3.939 1.670 ( 0.058 -0.901 3.537) 3.651 1.752 ( 2.041 -3.522 -0.853) 4.159 1.892 ( -2.476 3.123 -1.081) 4.129 2.019 ( -5.233 -2.840 -3.228) 6.773 2.059 ( 0.742 6.965 -2.610) 7.475 2.143 ( -1.863 2.045 1.007) 2.944 2.305 ( 2.224 -0.774 -2.061) 3.129 2.443 ( -0.437 -3.076 -1.734) 3.558 2.536 ( -2.759 2.017 -3.667) 5.012 2.674 ( -2.493 -1.798 1.041) 3.245 2.835 ( 1.814 -0.207 -0.059) 1.827 2.949 ( 4.943 -0.941 4.644) 6.847 3.139 ( -3.202 2.482 10.329) 11.095 3.513 ( 1.545 -3.262 5.911) 6.926 3.806 ( 0.147 -0.937 -2.158) 2.357 3.844 ( 0.111 1.376 -4.105) 4.331 5.163 ( -0.148 0.082 15.609) 15.610 5.695 ( -0.226 0.443 -9.628) 9.641 6.389 ( -0.077 -0.044 1.414) 1.416 9.420 ( 0.100 -0.109 -1.950) 1.955 9.464 ( 0.324 -0.154 -2.544) 2.569 10.730 ( -14.665 -11.687 -32.206) 37.267 10.980 ( 0.467 -3.768 -10.319) 10.995 11.764 ( -2.385 2.724 1.712) 4.005 12.155 ( 0.142 1.616 6.100) 6.312 ======================= Grid point 6 (5/92) ======================= q-point: (-0.01 0.13 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 13.427 0.000 6.834) 15.066 0.571 ( 16.100 0.000 10.333) 19.130 0.961 ( 11.504 0.000 34.508) 36.375 1.549 ( -0.304 -0.000 -4.532) 4.542 1.565 ( -1.811 0.000 0.156) 1.818 1.638 ( 2.848 -0.000 -1.365) 3.158 1.789 ( 2.663 -0.000 -2.465) 3.628 1.846 ( -2.986 0.000 2.257) 3.743 1.985 ( 1.234 0.000 4.633) 4.795 2.087 ( -9.336 0.000 0.524) 9.351 2.097 ( 0.906 0.000 1.544) 1.790 2.321 ( 0.447 0.000 2.661) 2.698 2.466 ( -1.449 0.000 1.364) 1.990 2.516 ( -3.418 0.000 4.915) 5.986 2.707 ( -2.437 -0.000 -2.755) 3.678 2.831 ( 2.302 -0.000 0.056) 2.302 2.972 ( 7.204 -0.000 -10.007) 12.331 3.085 ( -2.694 -0.000 -3.801) 4.659 3.549 ( 2.697 -0.000 -7.565) 8.031 3.818 ( 0.882 0.000 4.377) 4.465 3.821 ( 0.367 0.000 1.577) 1.619 5.162 ( -0.224 -0.000 -15.404) 15.405 5.691 ( -0.374 0.000 9.726) 9.733 6.389 ( -0.095 -0.000 -1.400) 1.403 9.421 ( 0.092 0.000 1.860) 1.862 9.465 ( 0.312 0.000 2.577) 2.596 10.830 ( -13.857 0.000 21.350) 25.453 11.073 ( -12.934 0.000 18.704) 22.740 11.725 ( -0.770 -0.000 -0.817) 1.123 12.140 ( 0.327 -0.000 -6.310) 6.319 ======================= Grid point 7 (6/92) ======================= q-point: (-0.01 0.38 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 4.453 -11.277 11.940) 17.017 1.075 ( 5.969 -3.398 11.508) 13.402 1.423 ( 0.940 0.441 -0.832) 1.330 1.508 ( -0.168 1.726 -3.130) 3.578 1.537 ( -0.938 2.817 0.227) 2.978 1.672 ( 3.114 4.716 0.212) 5.655 1.800 ( -1.752 2.846 -0.509) 3.380 1.899 ( 0.303 0.858 -6.107) 6.174 1.975 ( 1.192 -4.875 2.187) 5.475 2.146 ( -0.050 3.700 1.914) 4.166 2.229 ( 0.332 -7.128 3.514) 7.954 2.376 ( -1.702 -1.750 2.087) 3.212 2.470 ( -3.730 3.518 0.435) 5.145 2.605 ( -1.946 3.002 -1.358) 3.826 2.780 ( 1.259 -3.743 -2.092) 4.469 2.880 ( -0.710 -1.037 2.024) 2.382 2.938 ( 0.061 2.610 -0.979) 2.789 3.149 ( -1.372 0.595 0.423) 1.554 3.213 ( 1.123 0.126 17.225) 17.262 3.913 ( -0.448 0.181 2.144) 2.198 3.962 ( -0.082 -0.018 1.022) 1.026 4.356 ( 0.409 0.432 -25.583) 25.590 6.043 ( -0.270 -0.227 7.794) 7.802 6.283 ( -0.116 0.098 -4.100) 4.103 9.572 ( 0.449 -0.289 4.440) 4.472 9.620 ( 0.666 0.344 3.454) 3.534 11.326 ( 0.853 0.108 11.038) 11.072 11.545 ( -4.971 6.672 9.088) 12.322 11.637 ( -0.393 -1.209 -3.604) 3.822 11.772 ( -1.416 -3.471 -11.849) 12.428 ======================= Grid point 8 (7/92) ======================= q-point: (-0.01 -0.37 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 3.319 2.176 -10.885) 11.586 1.216 ( 4.040 10.067 -6.143) 12.466 1.393 ( -1.898 -3.675 -2.454) 4.810 1.477 ( 1.119 0.344 0.099) 1.175 1.488 ( 1.143 -1.771 0.402) 2.146 1.615 ( 3.383 -1.097 3.330) 4.872 1.755 ( -1.727 -1.800 0.470) 2.538 1.881 ( 0.942 -1.021 5.165) 5.349 2.058 ( 0.586 -0.613 -1.040) 1.342 2.082 ( 1.020 2.075 -0.868) 2.469 2.356 ( -2.591 5.889 -2.703) 6.979 2.388 ( -4.821 -1.404 -1.813) 5.339 2.466 ( 0.360 4.040 -0.510) 4.088 2.512 ( 0.070 -6.177 1.955) 6.480 2.856 ( -0.789 3.235 1.151) 3.523 2.866 ( 0.370 -5.014 1.394) 5.217 2.890 ( -0.299 0.114 -2.506) 2.527 3.136 ( -0.885 -0.689 2.938) 3.145 3.212 ( 0.805 0.211 -22.466) 22.482 3.910 ( -0.439 -0.169 -2.602) 2.645 3.959 ( -0.113 -0.392 -0.643) 0.761 4.346 ( 0.474 -0.623 25.910) 25.922 6.048 ( -0.258 0.323 -7.686) 7.697 6.281 ( -0.099 -0.148 4.127) 4.130 9.578 ( 0.375 0.409 -4.606) 4.639 9.612 ( 0.756 -0.488 -3.361) 3.480 11.322 ( 0.305 -0.636 -10.589) 10.613 11.396 ( -3.501 -8.595 -13.284) 16.205 11.666 ( 0.549 1.738 5.956) 6.229 11.852 ( -2.407 4.867 10.275) 11.621 ======================= Grid point 9 (8/92) ======================= q-point: (-0.02 -0.23 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 7.425 4.039 -6.721) 10.799 1.190 ( 5.606 10.635 -5.379) 13.171 1.307 ( -0.250 -5.681 -3.153) 6.503 1.511 ( 3.332 -0.866 -0.622) 3.498 1.542 ( 0.714 -1.768 0.854) 2.089 1.703 ( 1.228 -0.580 -4.998) 5.179 1.744 ( 3.538 -1.472 0.046) 3.832 1.861 ( -4.482 -0.796 -5.595) 7.213 2.017 ( -0.123 3.487 -3.175) 4.718 2.074 ( -0.194 -1.651 2.682) 3.155 2.201 ( -5.523 3.128 -4.297) 7.665 2.317 ( -1.611 0.746 1.024) 2.050 2.519 ( 4.363 3.514 -1.020) 5.694 2.559 ( 1.111 -2.909 0.367) 3.136 2.709 ( -1.524 1.999 -14.073) 14.296 2.839 ( -1.499 -0.190 1.035) 1.831 2.899 ( -3.354 -3.980 4.823) 7.096 2.931 ( 1.793 -0.022 1.936) 2.638 3.324 ( -0.166 -2.101 8.411) 8.671 3.840 ( -0.398 -0.654 -3.120) 3.212 3.925 ( -0.149 -0.133 -2.770) 2.777 4.808 ( 0.111 -0.174 20.384) 20.385 5.878 ( -0.403 0.416 -8.798) 8.817 6.345 ( -0.089 -0.093 2.728) 2.731 9.488 ( 0.238 0.088 -4.606) 4.613 9.544 ( 0.749 -0.249 -4.685) 4.751 10.888 ( -6.943 -6.176 -22.186) 24.053 11.173 ( 1.365 -0.393 -10.748) 10.841 11.744 ( -0.520 1.483 1.456) 2.143 12.017 ( -1.475 2.273 10.487) 10.831 ======================= Grid point 10 (9/92) ======================= q-point: (-0.02 0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 15.086 2.189 0.000) 15.244 0.700 ( 10.615 13.937 0.000) 17.519 1.131 ( 21.057 5.475 0.000) 21.757 1.409 ( 0.572 -9.982 -0.000) 9.998 1.581 ( -0.728 -1.719 -0.000) 1.867 1.695 ( -1.116 -0.176 -0.000) 1.130 1.731 ( 0.360 -4.703 -0.000) 4.717 1.742 ( -10.104 -1.710 -0.000) 10.248 1.902 ( -0.276 5.054 0.000) 5.061 2.027 ( -3.022 6.659 0.000) 7.312 2.135 ( 1.373 2.276 0.000) 2.658 2.378 ( 3.462 -0.043 0.000) 3.462 2.382 ( -2.590 -3.736 -0.000) 4.546 2.521 ( 2.451 3.505 0.000) 4.277 2.657 ( -0.915 -2.049 -0.000) 2.244 2.873 ( 1.498 -0.472 -0.000) 1.570 3.033 ( -1.618 -1.065 -0.000) 1.937 3.200 ( -5.541 0.590 0.000) 5.572 3.573 ( -2.674 -5.574 -0.000) 6.182 3.770 ( -0.261 -1.019 -0.000) 1.051 3.799 ( 1.267 0.123 0.000) 1.273 5.369 ( -0.702 0.780 0.000) 1.050 5.537 ( -0.194 0.240 0.000) 0.308 6.403 ( -0.044 -0.023 -0.000) 0.049 9.404 ( 0.069 -0.159 -0.000) 0.173 9.443 ( 0.218 -0.064 -0.000) 0.227 10.132 ( 0.232 0.167 0.000) 0.286 10.907 ( 0.680 -0.303 -0.000) 0.745 11.722 ( -2.296 1.648 0.000) 2.826 12.228 ( 0.685 0.946 0.000) 1.168 ======================= Grid point 11 (10/92) ======================= q-point: (-0.02 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 13.299 0.000 10.966) 17.238 0.996 ( 9.323 0.000 6.700) 11.481 1.491 ( 1.137 -0.000 -1.595) 1.959 1.529 ( -2.399 0.000 0.372) 2.428 1.638 ( 3.066 -0.000 -4.590) 5.520 1.703 ( 6.245 0.000 18.437) 19.466 1.781 ( 1.527 -0.000 -1.956) 2.481 1.858 ( -0.664 0.000 2.247) 2.343 1.926 ( -4.801 0.000 -0.358) 4.814 2.050 ( -5.764 0.000 5.359) 7.870 2.134 ( 1.028 -0.000 0.466) 1.128 2.359 ( 1.358 -0.000 -1.487) 2.014 2.480 ( 1.621 -0.000 0.327) 1.654 2.591 ( -2.437 -0.000 -3.109) 3.950 2.654 ( -1.812 0.000 17.849) 17.941 2.844 ( -1.338 -0.000 -1.784) 2.230 2.918 ( 1.415 -0.000 -4.021) 4.263 2.967 ( -1.818 -0.000 -1.261) 2.212 3.387 ( -0.666 -0.000 -10.479) 10.500 3.856 ( -0.743 0.000 2.407) 2.519 3.916 ( 0.391 0.000 3.467) 3.489 4.812 ( 0.032 -0.000 -20.061) 20.061 5.867 ( -0.307 0.000 9.061) 9.067 6.347 ( -0.153 -0.000 -2.681) 2.685 9.486 ( 0.294 0.000 4.346) 4.356 9.550 ( 0.590 0.000 4.790) 4.827 11.009 ( -9.326 0.000 19.312) 21.446 11.226 ( -3.410 0.000 13.023) 13.462 11.700 ( 0.700 -0.000 -1.480) 1.638 11.967 ( 0.155 -0.000 -11.434) 11.435 ======================= Grid point 12 (11/92) ======================= q-point: (-0.02 0.52 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 5.446 -5.417 2.288) 8.015 1.353 ( 3.130 -2.556 4.914) 6.362 1.429 ( 1.916 3.099 -2.923) 4.671 1.477 ( 1.626 1.103 2.011) 2.812 1.525 ( 1.286 -0.959 -0.901) 1.840 1.688 ( -0.722 6.592 -1.668) 6.838 1.751 ( 1.321 -1.382 -1.639) 2.518 1.826 ( 1.664 1.382 -0.743) 2.288 2.019 ( -0.816 -3.603 -0.535) 3.733 2.167 ( -1.780 3.162 1.734) 4.021 2.248 ( -3.779 -2.270 0.862) 4.491 2.325 ( -4.201 -1.020 0.130) 4.325 2.436 ( 1.580 1.015 0.609) 1.974 2.566 ( 0.256 0.651 0.210) 0.730 2.747 ( -1.745 -0.712 -0.882) 2.081 2.827 ( -3.669 0.270 0.159) 3.682 2.994 ( 0.618 -0.576 -4.920) 4.992 3.017 ( 0.878 0.263 3.154) 3.284 3.797 ( 1.251 -0.240 29.489) 29.517 3.818 ( 0.727 0.735 -28.802) 28.820 3.940 ( -0.423 -0.452 0.658) 0.903 3.950 ( -0.608 -0.010 -1.704) 1.809 6.176 ( -0.164 -0.119 6.087) 6.091 6.181 ( -0.275 0.123 -5.938) 5.946 9.647 ( 0.931 -0.261 1.251) 1.581 9.659 ( 0.586 0.252 -1.293) 1.442 11.465 ( -2.037 -2.889 -13.305) 13.767 11.536 ( 1.866 -0.028 -4.195) 4.591 11.558 ( 0.518 -0.086 6.525) 6.546 11.642 ( -5.730 3.025 9.803) 11.751 ======================= Grid point 13 (12/92) ======================= q-point: (-0.03 -0.35 0.78) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 1.588 -2.010 -6.268) 6.771 1.324 ( -1.120 -2.567 -4.771) 5.532 1.423 ( 0.537 3.415 -2.550) 4.296 1.581 ( 2.440 0.669 1.060) 2.743 1.592 ( 0.325 2.801 2.177) 3.563 1.699 ( 0.908 -0.404 3.328) 3.473 1.765 ( 5.224 0.628 -4.634) 7.011 1.868 ( -0.047 0.756 -0.048) 0.758 1.932 ( -2.972 -3.289 0.903) 4.524 2.110 ( -5.267 -0.234 -0.043) 5.273 2.203 ( -0.898 2.105 -0.820) 2.430 2.272 ( -1.252 0.466 1.221) 1.810 2.528 ( 3.867 -2.124 1.745) 4.745 2.604 ( -1.643 -3.019 1.986) 3.969 2.715 ( -0.799 2.312 1.291) 2.766 2.784 ( -1.664 2.762 3.316) 4.625 2.947 ( 1.700 -1.652 -1.947) 3.068 3.142 ( -0.258 -0.798 6.408) 6.463 3.220 ( 0.288 0.779 -29.916) 29.928 3.889 ( -0.169 -0.106 -2.941) 2.947 3.948 ( 0.166 -0.241 -0.279) 0.404 4.364 ( 0.554 -0.122 25.310) 25.316 6.038 ( -0.356 0.081 -7.834) 7.843 6.275 ( 0.012 -0.041 4.225) 4.226 9.596 ( 0.044 0.052 -5.163) 5.164 9.642 ( 0.591 -0.097 -3.341) 3.394 11.135 ( 0.464 -1.588 -17.457) 17.536 11.408 ( 1.240 0.167 -10.024) 10.101 11.708 ( -0.429 0.238 3.819) 3.850 11.766 ( -3.205 0.959 13.197) 13.614 ======================= Grid point 15 (13/92) ======================= q-point: (-0.03 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 7.162 6.624 -0.843) 9.792 1.228 ( 9.621 5.175 -10.853) 15.399 1.254 ( -1.606 -5.940 -1.256) 6.280 1.405 ( -5.927 -2.142 -4.934) 8.004 1.577 ( 3.830 0.622 -2.157) 4.439 1.624 ( -0.314 -3.589 -3.750) 5.200 1.664 ( -1.004 -0.304 0.725) 1.275 1.738 ( -0.372 0.593 -6.067) 6.107 1.994 ( -2.965 1.645 -3.719) 5.032 2.022 ( 0.258 1.239 1.395) 1.883 2.157 ( -0.018 1.165 2.514) 2.771 2.271 ( -2.943 -0.575 -0.473) 3.036 2.440 ( 0.902 0.223 -2.745) 2.898 2.602 ( 0.745 -0.067 0.303) 0.808 2.718 ( 5.659 3.734 1.798) 7.014 2.861 ( 0.004 -0.662 1.541) 1.677 2.886 ( -6.464 -3.401 3.856) 8.259 3.028 ( 0.583 -0.782 4.179) 4.292 3.445 ( -0.273 -1.052 4.100) 4.242 3.782 ( -0.198 -0.460 -2.286) 2.340 3.857 ( 0.315 -0.034 -3.411) 3.426 5.155 ( -0.173 0.028 15.335) 15.336 5.691 ( -0.244 0.183 -9.637) 9.642 6.386 ( -0.014 -0.028 1.536) 1.536 9.423 ( 0.072 -0.044 -2.196) 2.198 9.475 ( 0.182 -0.059 -2.957) 2.963 10.356 ( -1.498 -0.996 -19.689) 19.772 10.998 ( 0.331 0.043 -7.899) 7.906 11.720 ( -0.881 0.442 -1.337) 1.661 12.181 ( -0.171 0.598 6.931) 6.959 ======================= Grid point 16 (14/92) ======================= q-point: (-0.03 0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 11.107 6.633 3.339) 13.360 1.159 ( 11.927 2.583 7.175) 14.156 1.381 ( -4.168 -6.279 0.245) 7.540 1.426 ( -1.311 -1.042 9.400) 9.548 1.558 ( 0.866 1.519 0.166) 1.756 1.675 ( -1.628 -2.480 3.406) 4.517 1.702 ( -3.699 -2.714 2.123) 5.055 1.741 ( 0.028 -1.441 4.573) 4.795 1.931 ( 1.876 4.151 2.896) 5.398 1.968 ( 0.156 4.568 -1.236) 4.735 2.156 ( 1.531 -0.712 -1.126) 2.030 2.330 ( -2.643 -4.714 0.185) 5.407 2.434 ( 1.213 0.403 2.364) 2.687 2.580 ( 2.272 2.705 -0.400) 3.555 2.651 ( 2.983 2.541 -1.877) 4.344 2.869 ( -0.659 -0.269 -2.389) 2.493 2.922 ( -5.318 -0.555 -1.646) 5.594 3.047 ( -0.688 -0.954 -5.956) 6.071 3.478 ( -2.213 -2.154 -4.397) 5.373 3.790 ( -0.952 -0.390 2.133) 2.368 3.856 ( 0.331 0.172 3.369) 3.390 5.153 ( -0.115 0.098 -15.127) 15.128 5.686 ( 0.062 0.334 9.615) 9.621 6.386 ( -0.061 0.027 -1.531) 1.533 9.424 ( 0.001 -0.027 2.131) 2.131 9.476 ( 0.086 -0.038 2.989) 2.990 10.373 ( -3.416 -0.760 20.907) 21.198 11.000 ( 0.301 -0.268 8.096) 8.106 11.709 ( -0.086 0.638 1.290) 1.442 12.173 ( 0.811 0.277 -7.018) 7.070 ======================= Grid point 17 (15/92) ======================= q-point: (-0.03 0.40 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 7.889 0.000 7.862) 11.137 1.212 ( 0.451 0.000 6.635) 6.651 1.495 ( -1.115 0.000 0.494) 1.220 1.546 ( 3.120 0.000 1.752) 3.578 1.602 ( 3.414 -0.000 -4.087) 5.325 1.706 ( -2.935 -0.000 -2.055) 3.583 1.853 ( 1.431 -0.000 -3.474) 3.758 1.898 ( -2.696 0.000 1.756) 3.218 1.969 ( 5.557 -0.000 -0.442) 5.574 1.987 ( -9.544 0.000 5.278) 10.907 2.180 ( 1.690 0.000 1.811) 2.477 2.309 ( -1.421 -0.000 -2.814) 3.152 2.523 ( 1.434 -0.000 -2.154) 2.588 2.526 ( 1.284 -0.000 -0.152) 1.293 2.744 ( -2.382 -0.000 -1.270) 2.699 2.828 ( -0.142 -0.000 -4.247) 4.249 2.960 ( -1.144 0.000 1.943) 2.255 3.116 ( 0.464 0.000 3.376) 3.407 3.240 ( -0.320 0.000 18.725) 18.728 3.891 ( -0.457 0.000 2.540) 2.581 3.953 ( -0.358 0.000 0.365) 0.511 4.371 ( -0.138 -0.000 -25.070) 25.070 6.034 ( 0.102 0.000 7.986) 7.986 6.277 ( -0.158 -0.000 -4.187) 4.190 9.592 ( 0.426 0.000 5.065) 5.083 9.646 ( 0.120 0.000 3.386) 3.389 11.204 ( -6.513 0.000 16.951) 18.159 11.426 ( -0.429 0.000 10.269) 10.278 11.676 ( 2.046 -0.000 -5.109) 5.503 11.729 ( 1.104 -0.000 -12.567) 12.615 ======================= Grid point 18 (16/92) ======================= q-point: (-0.04 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -4.332 0.000 0.697) 4.388 1.331 ( 1.685 -0.000 -2.965) 3.410 1.507 ( -1.242 -0.000 -1.682) 2.091 1.524 ( 0.390 0.000 2.522) 2.552 1.578 ( -6.863 0.000 -0.678) 6.897 1.693 ( 3.935 -0.000 -0.937) 4.045 1.814 ( -2.932 0.000 -0.555) 2.984 1.897 ( 1.920 0.000 1.260) 2.297 1.915 ( -3.689 0.000 4.663) 5.945 2.076 ( 8.540 -0.000 -3.258) 9.141 2.223 ( -1.346 -0.000 -2.506) 2.844 2.258 ( 1.781 0.000 2.027) 2.698 2.498 ( -1.761 0.000 0.288) 1.785 2.533 ( 0.349 -0.000 -0.958) 1.019 2.753 ( 1.350 -0.000 -2.160) 2.547 2.761 ( 1.136 0.000 2.429) 2.681 3.002 ( -0.979 0.000 5.415) 5.503 3.019 ( 0.520 -0.000 -4.367) 4.398 3.818 ( -0.982 -0.000 -29.903) 29.919 3.830 ( 0.138 0.000 29.581) 29.581 3.933 ( -0.037 -0.000 -1.551) 1.551 3.938 ( 0.483 0.000 2.087) 2.142 6.173 ( -0.051 -0.000 -6.195) 6.195 6.177 ( 0.256 0.000 6.103) 6.108 9.661 ( -0.625 -0.000 -1.470) 1.597 9.667 ( -0.035 0.000 1.491) 1.492 11.435 ( -1.692 0.000 14.939) 15.034 11.506 ( 5.042 -0.000 -14.299) 15.161 11.579 ( -1.722 0.000 7.252) 7.453 11.600 ( 0.762 -0.000 -7.368) 7.408 ======================= Grid point 19 (17/92) ======================= q-point: (-0.04 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -8.269 -3.514 -6.070) 10.843 1.180 ( -4.860 -4.792 -2.117) 7.146 1.392 ( 1.714 6.110 -1.234) 6.465 1.568 ( -2.272 -2.373 -0.534) 3.329 1.629 ( -1.072 4.992 2.414) 5.648 1.738 ( 4.015 0.258 -10.485) 11.230 1.772 ( 2.683 0.858 -0.728) 2.909 1.810 ( -0.764 2.436 -2.217) 3.382 1.959 ( -0.672 -3.335 -2.167) 4.034 2.015 ( 0.212 -5.631 -1.564) 5.848 2.144 ( -1.623 2.025 -1.316) 2.910 2.318 ( 1.775 3.329 1.442) 4.039 2.559 ( -4.161 -2.522 0.343) 4.878 2.589 ( -0.131 -0.963 -1.648) 1.913 2.662 ( -1.057 -1.836 -15.905) 16.045 2.791 ( 2.540 0.532 4.141) 4.887 2.890 ( 2.829 2.759 3.533) 5.300 2.957 ( -0.232 -0.880 1.440) 1.703 3.342 ( 1.584 1.336 8.991) 9.227 3.837 ( 0.703 0.165 -2.730) 2.824 3.922 ( 0.032 -0.166 -2.797) 2.803 4.810 ( 0.067 0.061 19.907) 19.907 5.868 ( -0.073 -0.214 -8.943) 8.946 6.344 ( 0.093 -0.007 2.739) 2.741 9.491 ( -0.153 -0.042 -4.655) 4.658 9.557 ( -0.177 0.057 -4.942) 4.946 10.816 ( 6.101 1.146 -21.895) 22.757 11.200 ( -0.260 0.588 -11.411) 11.429 11.725 ( -0.722 -0.679 0.167) 1.005 11.983 ( -0.683 -0.359 11.783) 11.809 ======================= Grid point 20 (18/92) ======================= q-point: (-0.04 0.04 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -8.116 -1.500 -0.000) 8.253 1.100 ( -6.108 -10.011 -0.000) 11.727 1.242 ( 1.808 7.288 0.000) 7.509 1.505 ( -9.012 -0.310 -0.000) 9.018 1.529 ( 6.648 1.143 0.000) 6.746 1.550 ( -0.304 0.981 0.000) 1.027 1.644 ( 0.616 1.850 0.000) 1.950 1.684 ( 0.965 -1.435 -0.000) 1.730 1.958 ( 3.761 -2.246 -0.000) 4.380 2.041 ( -0.441 -0.635 -0.000) 0.773 2.183 ( 0.038 -1.029 -0.000) 1.030 2.268 ( 2.935 0.218 0.000) 2.943 2.423 ( -1.220 0.064 -0.000) 1.222 2.605 ( -0.519 0.032 -0.000) 0.520 2.736 ( -6.982 -3.576 -0.000) 7.845 2.871 ( 1.246 1.395 0.000) 1.870 2.938 ( 6.383 2.234 0.000) 6.762 3.078 ( 0.090 1.937 0.000) 1.940 3.483 ( 0.313 0.934 0.000) 0.985 3.752 ( -0.028 0.359 0.000) 0.360 3.820 ( -0.679 0.092 0.000) 0.685 5.366 ( 0.384 -0.100 -0.000) 0.397 5.537 ( 0.160 -0.121 -0.000) 0.200 6.402 ( 0.006 0.029 0.000) 0.030 9.403 ( -0.073 0.075 0.000) 0.104 9.446 ( -0.121 0.038 0.000) 0.127 10.138 ( -0.053 -0.085 -0.000) 0.100 10.915 ( -0.220 -0.083 -0.000) 0.235 11.704 ( 1.200 -0.396 -0.000) 1.264 12.251 ( 0.001 -0.525 -0.000) 0.525 ======================= Grid point 21 (19/92) ======================= q-point: (-0.04 0.29 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -1.783 0.102 0.741) 1.934 1.230 ( 1.127 3.601 3.738) 5.312 1.373 ( -0.079 -5.035 2.007) 5.421 1.570 ( -4.347 2.107 3.005) 5.689 1.620 ( -2.303 -5.326 -0.639) 5.838 1.657 ( -1.002 0.674 5.233) 5.371 1.739 ( 0.552 1.802 1.626) 2.489 1.813 ( 0.259 0.193 5.338) 5.348 1.989 ( 2.682 1.716 -2.973) 4.356 2.062 ( 2.454 0.881 4.418) 5.131 2.188 ( 2.433 -3.257 0.482) 4.094 2.294 ( 0.408 -1.709 -0.960) 2.002 2.564 ( -2.210 1.433 -1.339) 2.955 2.611 ( 0.012 0.937 8.292) 8.345 2.715 ( 3.471 2.142 8.601) 9.520 2.768 ( 0.473 -1.004 -3.461) 3.634 2.841 ( -1.581 -2.022 -1.152) 2.813 2.946 ( -1.150 1.466 -2.432) 3.064 3.312 ( -1.227 -0.027 -8.350) 8.440 3.828 ( -0.176 0.242 3.096) 3.110 3.920 ( -0.167 0.256 2.642) 2.660 4.808 ( -0.151 0.036 -20.078) 20.079 5.874 ( 0.494 -0.051 8.864) 8.878 6.343 ( -0.019 0.057 -2.753) 2.754 9.492 ( -0.056 0.000 4.788) 4.788 9.554 ( -0.470 0.071 4.891) 4.914 10.752 ( -0.383 1.527 21.411) 21.468 11.197 ( -0.705 -0.335 11.108) 11.135 11.743 ( 1.056 -0.122 -0.007) 1.063 12.010 ( 1.941 -0.771 -11.341) 11.532 ======================= Grid point 23 (20/92) ======================= q-point: (-0.04 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -4.146 2.468 6.729) 8.280 1.332 ( 0.099 1.060 4.775) 4.892 1.394 ( -2.724 -3.515 1.545) 4.708 1.500 ( -4.202 1.842 0.329) 4.600 1.556 ( -2.357 -1.592 -1.682) 3.305 1.670 ( -2.378 -1.327 0.833) 2.848 1.726 ( 1.173 -2.230 -1.766) 3.077 1.872 ( 0.500 1.104 -2.638) 2.903 2.004 ( 2.382 2.194 0.051) 3.239 2.171 ( 0.659 -3.290 1.973) 3.892 2.252 ( 4.379 0.448 0.229) 4.408 2.333 ( 4.068 0.601 -0.400) 4.132 2.462 ( -2.242 0.212 -2.047) 3.044 2.584 ( -1.844 -1.822 -1.423) 2.958 2.754 ( 1.831 2.170 -1.658) 3.288 2.843 ( 3.110 -0.995 -0.719) 3.344 2.907 ( -1.840 1.716 2.351) 3.443 3.133 ( -0.766 0.020 -6.331) 6.377 3.223 ( 0.258 -0.393 28.840) 28.844 3.897 ( 0.558 0.116 3.125) 3.176 3.947 ( 0.036 0.489 0.429) 0.652 4.350 ( -0.780 0.333 -25.810) 25.824 6.047 ( 0.430 -0.204 7.674) 7.689 6.276 ( 0.086 0.092 -4.190) 4.192 9.592 ( -0.325 -0.190 5.015) 5.029 9.624 ( -1.070 0.245 3.302) 3.479 11.168 ( 3.292 4.121 17.030) 17.828 11.372 ( -2.212 0.092 9.476) 9.731 11.705 ( -0.508 -0.918 -5.210) 5.315 11.848 ( 4.655 -2.366 -10.918) 12.103 ======================= Grid point 24 (21/92) ======================= q-point: (-0.04 -0.33 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -10.189 -0.000 -11.499) 15.363 1.159 ( -4.832 -0.000 -9.418) 10.585 1.474 ( -3.207 0.000 0.623) 3.267 1.523 ( 1.748 0.000 1.325) 2.193 1.558 ( -1.940 0.000 2.993) 3.567 1.735 ( 0.406 0.000 1.175) 1.243 1.845 ( 0.580 0.000 3.437) 3.486 1.874 ( -2.046 0.000 1.227) 2.386 1.954 ( 0.335 -0.000 -3.788) 3.802 2.136 ( 4.252 -0.000 -3.643) 5.599 2.171 ( 0.692 -0.000 -3.050) 3.128 2.327 ( 1.042 0.000 1.659) 1.960 2.490 ( -0.708 -0.000 -0.832) 1.093 2.537 ( 2.608 0.000 2.325) 3.494 2.809 ( -2.094 0.000 2.562) 3.308 2.814 ( 3.790 -0.000 0.937) 3.904 2.968 ( -0.277 -0.000 -1.232) 1.263 3.125 ( 1.277 -0.000 -4.988) 5.149 3.235 ( -0.755 -0.000 -13.965) 13.985 3.903 ( 0.677 -0.000 -2.147) 2.251 3.959 ( 0.222 -0.000 -0.753) 0.785 4.369 ( -0.340 0.000 25.180) 25.182 6.035 ( 0.242 -0.000 -7.973) 7.977 6.281 ( 0.190 0.000 4.123) 4.128 9.580 ( -0.643 -0.000 -4.733) 4.776 9.638 ( -0.684 -0.000 -3.441) 3.509 11.323 ( 2.891 -0.000 -13.664) 13.967 11.470 ( 6.081 -0.000 -11.337) 12.865 11.639 ( -1.797 0.000 5.097) 5.404 11.723 ( 0.416 0.000 12.926) 12.933 ======================= Grid point 25 (22/92) ======================= q-point: (-0.04 -0.08 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -10.936 -11.850 -4.177) 16.657 0.911 ( -12.848 -4.395 -9.724) 16.702 1.275 ( -14.420 -2.978 -18.868) 23.933 1.411 ( 0.043 9.142 -0.675) 9.167 1.546 ( -0.012 0.116 2.490) 2.493 1.681 ( -0.751 2.658 2.697) 3.861 1.755 ( 2.168 4.233 -3.929) 6.169 1.829 ( 5.740 0.763 -3.062) 6.550 1.917 ( 1.344 -4.210 -2.202) 4.938 2.024 ( 3.944 -6.161 -1.621) 7.493 2.135 ( -0.567 -0.780 0.777) 1.239 2.358 ( -1.606 1.936 1.134) 2.759 2.422 ( 1.241 1.344 -4.284) 4.658 2.520 ( -1.979 -3.390 -0.098) 3.927 2.639 ( 0.975 0.929 1.543) 2.048 2.867 ( -0.990 0.434 0.614) 1.243 2.995 ( 0.671 0.986 3.263) 3.474 3.070 ( 2.774 -0.592 8.898) 9.339 3.516 ( 1.224 3.734 5.256) 6.563 3.806 ( 0.457 0.973 -1.926) 2.206 3.846 ( -0.374 -0.522 -4.132) 4.182 5.158 ( 0.295 -0.149 15.342) 15.345 5.689 ( 0.339 -0.545 -9.574) 9.595 6.387 ( 0.074 0.012 1.487) 1.489 9.423 ( -0.108 0.079 -2.031) 2.035 9.471 ( -0.353 0.111 -2.812) 2.836 10.489 ( 8.832 3.747 -27.764) 29.375 10.991 ( -0.576 0.746 -8.155) 8.209 11.725 ( 1.464 -1.561 -0.174) 2.147 12.161 ( -0.408 -1.071 6.663) 6.761 ======================= Grid point 26 (23/92) ======================= q-point: (-0.04 0.17 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -11.556 -5.099 4.769) 13.502 1.062 ( -6.909 -10.798 10.951) 16.860 1.255 ( -1.912 7.115 2.703) 7.848 1.341 ( -10.186 -3.606 11.205) 15.566 1.538 ( 0.496 0.944 -1.879) 2.160 1.648 ( 0.634 1.418 0.890) 1.790 1.681 ( 0.699 1.786 1.862) 2.673 1.793 ( 5.117 2.754 3.568) 6.819 2.002 ( -0.163 -4.266 -0.334) 4.282 2.095 ( 5.039 -0.088 0.987) 5.135 2.165 ( 0.939 -3.551 -1.335) 3.908 2.334 ( 1.709 -0.412 -0.613) 1.862 2.413 ( -1.365 -0.022 4.420) 4.626 2.572 ( -1.956 -1.004 -0.431) 2.240 2.639 ( -1.340 -1.688 -0.349) 2.183 2.851 ( -1.252 1.306 -0.493) 1.875 2.984 ( 0.229 0.399 -3.256) 3.288 3.037 ( 4.214 4.226 -7.975) 9.961 3.453 ( 0.413 2.595 -4.330) 5.065 3.786 ( 0.126 1.152 2.326) 2.598 3.850 ( -0.226 0.152 4.465) 4.473 5.160 ( 0.279 -0.039 -15.635) 15.637 5.698 ( 0.403 -0.398 9.617) 9.634 6.387 ( 0.043 0.068 -1.500) 1.503 9.421 ( -0.160 0.122 2.183) 2.192 9.468 ( -0.422 0.160 2.742) 2.778 10.415 ( 4.373 3.943 23.717) 24.437 10.985 ( -0.907 -0.139 7.554) 7.610 11.752 ( 2.264 -1.228 0.241) 2.587 12.186 ( 0.365 -1.644 -6.335) 6.555 ======================= Grid point 27 (24/92) ======================= q-point: (-0.05 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -5.483 -3.940 10.619) 12.584 1.094 ( -3.599 -15.353 4.863) 16.502 1.307 ( -0.014 7.394 5.684) 9.326 1.448 ( -2.901 0.868 3.943) 4.971 1.544 ( 0.887 2.289 -1.927) 3.121 1.657 ( -2.888 -4.553 7.324) 9.094 1.680 ( -2.563 2.331 0.620) 3.520 1.931 ( 2.614 2.637 0.698) 3.778 2.017 ( -0.123 -2.658 1.913) 3.278 2.088 ( 0.708 1.654 -2.766) 3.300 2.288 ( 2.260 -6.154 4.537) 7.973 2.349 ( 2.196 -1.458 1.406) 2.988 2.452 ( -2.192 -2.076 1.659) 3.445 2.554 ( 0.314 4.979 -1.901) 5.339 2.755 ( 2.715 -0.778 12.919) 13.224 2.829 ( -1.767 1.688 1.609) 2.926 2.905 ( -1.126 -1.982 -1.812) 2.912 2.958 ( 2.271 3.492 -6.132) 7.413 3.323 ( -0.179 2.121 -8.349) 8.616 3.847 ( 0.295 0.737 3.502) 3.591 3.928 ( 0.146 0.008 2.593) 2.597 4.805 ( -0.114 0.222 -20.824) 20.826 5.885 ( 0.243 -0.423 8.858) 8.872 6.347 ( 0.079 0.129 -2.701) 2.705 9.484 ( -0.189 -0.136 4.456) 4.462 9.530 ( -0.624 0.351 4.387) 4.445 11.029 ( 6.429 9.933 21.003) 24.107 11.145 ( -1.316 1.443 10.874) 11.048 11.757 ( 0.649 -1.978 -3.288) 3.892 12.045 ( 1.163 -3.280 -9.110) 9.752 ======================= Grid point 28 (25/92) ======================= q-point: (-0.05 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -3.797 7.586 -3.781) 9.288 1.265 ( -4.323 1.113 -6.932) 8.245 1.413 ( -0.168 -0.548 1.198) 1.328 1.466 ( 0.162 -0.896 1.292) 1.581 1.497 ( -1.457 0.472 1.761) 2.334 1.703 ( 0.912 -8.762 1.232) 8.895 1.742 ( -0.052 1.418 2.567) 2.933 1.805 ( -0.854 -1.484 0.026) 1.712 1.997 ( -1.790 3.082 -0.557) 3.608 2.177 ( -0.621 -4.940 -1.055) 5.089 2.292 ( 0.739 6.807 -2.845) 7.415 2.400 ( 3.473 1.838 -0.293) 3.941 2.473 ( 3.771 -3.765 0.243) 5.334 2.581 ( 1.131 -3.546 1.150) 3.896 2.750 ( -1.030 4.775 0.725) 4.938 2.889 ( 2.300 -0.722 0.016) 2.410 2.990 ( -0.021 -0.068 2.830) 2.831 2.997 ( -0.798 -0.256 -0.993) 1.299 3.775 ( -0.839 0.250 -29.480) 29.493 3.803 ( -0.620 -1.113 28.775) 28.803 3.948 ( 0.336 0.648 -0.018) 0.730 3.959 ( 0.350 0.053 1.165) 1.218 6.179 ( 0.156 0.147 -5.996) 5.999 6.186 ( 0.171 -0.145 5.840) 5.844 9.630 ( -0.719 0.372 -0.974) 1.267 9.647 ( -0.523 -0.378 1.033) 1.218 11.485 ( -1.047 1.038 7.814) 7.952 11.510 ( -0.185 0.844 1.913) 2.099 11.552 ( 0.671 2.874 1.174) 3.176 11.758 ( 4.871 -4.747 -8.951) 11.242 ======================= Grid point 29 (26/92) ======================= q-point: (-0.05 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -10.107 -0.000 -14.208) 17.436 0.798 ( -9.433 -0.000 -12.636) 15.768 1.470 ( -0.855 0.000 3.230) 3.341 1.569 ( -1.254 -0.000 -12.584) 12.646 1.584 ( -2.067 0.000 3.474) 4.042 1.599 ( -0.341 -0.000 -13.242) 13.246 1.738 ( -2.868 0.000 1.965) 3.477 1.896 ( 3.102 -0.000 -1.689) 3.532 2.017 ( 3.307 0.000 5.262) 6.215 2.077 ( -2.944 -0.000 -4.153) 5.091 2.130 ( 0.708 -0.000 -2.084) 2.200 2.335 ( -0.592 0.000 -0.110) 0.602 2.497 ( 2.780 -0.000 -1.686) 3.251 2.654 ( 3.525 0.000 2.532) 4.340 2.702 ( 2.651 -0.000 -11.587) 11.887 2.838 ( -1.504 -0.000 -0.858) 1.731 2.874 ( -3.022 0.000 -0.462) 3.057 3.008 ( 1.894 0.000 3.593) 4.062 3.379 ( -1.223 0.000 9.960) 10.034 3.866 ( 0.275 -0.000 -2.767) 2.780 3.907 ( -0.413 -0.000 -4.081) 4.101 4.810 ( -0.090 0.000 20.419) 20.419 5.875 ( 0.385 -0.000 -9.007) 9.015 6.350 ( 0.121 0.000 2.661) 2.664 9.480 ( -0.225 -0.000 -4.088) 4.094 9.538 ( -0.544 -0.000 -4.561) 4.593 11.097 ( 0.722 -0.000 -11.840) 11.862 11.405 ( 11.896 -0.000 -13.495) 17.990 11.690 ( -0.319 0.000 2.916) 2.933 11.970 ( 0.241 0.000 10.659) 10.662 ======================= Grid point 30 (27/92) ======================= q-point: (-0.05 0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -15.671 -3.889 -0.000) 16.146 0.502 ( -12.039 -13.422 -0.000) 18.030 0.720 ( -16.439 -18.856 -0.000) 25.016 1.382 ( -1.969 13.427 0.000) 13.571 1.590 ( 0.247 2.892 0.000) 2.903 1.704 ( 0.409 -0.643 -0.000) 0.762 1.731 ( 0.070 3.471 0.000) 3.472 1.909 ( 1.519 -5.639 -0.000) 5.840 1.930 ( 8.568 1.915 0.000) 8.779 2.057 ( -0.942 -8.094 -0.000) 8.148 2.113 ( -0.869 -3.256 -0.000) 3.370 2.293 ( -4.918 -0.319 -0.000) 4.928 2.416 ( 0.901 4.176 0.000) 4.272 2.516 ( 1.278 -2.429 -0.000) 2.744 2.686 ( 2.000 2.632 0.000) 3.306 2.835 ( -1.766 0.201 0.000) 1.777 3.004 ( -4.873 4.069 0.000) 6.348 3.335 ( 8.118 -3.830 -0.000) 8.976 3.605 ( -0.161 7.982 0.000) 7.983 3.764 ( -0.851 0.431 0.000) 0.953 3.784 ( -0.100 0.853 0.000) 0.859 5.379 ( 0.189 -0.364 -0.000) 0.411 5.541 ( 0.186 -0.347 -0.000) 0.394 6.403 ( 0.025 0.043 0.000) 0.050 9.402 ( -0.079 0.219 0.000) 0.233 9.439 ( -0.187 0.105 0.000) 0.215 10.128 ( -0.159 -0.244 -0.000) 0.292 10.885 ( -1.652 0.709 0.000) 1.798 11.783 ( 4.083 -2.994 -0.000) 5.063 12.217 ( -0.391 -1.401 -0.000) 1.455 ======================= Grid point 31 (28/92) ======================= q-point: (-0.06 0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -0.000 -7.419 14.118) 15.949 0.573 ( -0.000 -27.927 2.065) 28.003 0.867 ( -0.000 -3.116 38.540) 38.666 1.387 ( 0.000 12.319 3.606) 12.836 1.565 ( 0.000 -0.410 -4.692) 4.710 1.674 ( 0.000 -0.166 -3.279) 3.283 1.719 ( 0.000 3.597 -0.824) 3.690 1.931 ( -0.000 -2.139 2.025) 2.946 2.031 ( -0.000 -6.842 2.267) 7.208 2.060 ( -0.000 0.071 1.946) 1.947 2.176 ( 0.000 -1.064 -4.011) 4.150 2.302 ( 0.000 4.349 5.084) 6.690 2.439 ( 0.000 4.416 2.399) 5.026 2.574 ( -0.000 -0.375 4.526) 4.542 2.728 ( 0.000 2.999 -0.222) 3.007 2.829 ( -0.000 -4.340 -0.654) 4.389 2.838 ( 0.000 -0.387 -1.911) 1.949 3.174 ( 0.000 -2.892 -11.930) 12.276 3.486 ( 0.000 1.416 -4.856) 5.058 3.806 ( 0.000 0.955 2.248) 2.442 3.841 ( -0.000 -2.254 4.000) 4.591 5.164 ( 0.000 0.007 -15.607) 15.607 5.697 ( -0.000 -0.271 9.771) 9.775 6.390 ( 0.000 0.068 -1.388) 1.389 9.419 ( -0.000 0.118 1.917) 1.921 9.460 ( -0.000 0.164 2.419) 2.425 10.927 ( -0.000 -0.943 7.074) 7.137 10.973 ( 0.000 29.415 33.087) 44.272 11.799 ( -0.000 -2.609 -3.798) 4.608 12.154 ( 0.000 -1.794 -5.824) 6.094 ======================= Grid point 32 (29/92) ======================= q-point: (-0.06 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -0.000 -1.351 11.376) 11.456 1.172 ( -0.000 -12.222 6.298) 13.749 1.432 ( -0.000 -2.112 -0.538) 2.179 1.445 ( 0.000 7.980 6.144) 10.071 1.485 ( 0.000 1.764 -3.153) 3.612 1.573 ( 0.000 -1.160 -2.957) 3.176 1.781 ( 0.000 1.183 0.521) 1.293 1.862 ( 0.000 1.984 -6.186) 6.496 2.060 ( 0.000 4.137 -0.645) 4.187 2.062 ( -0.000 -5.768 0.948) 5.845 2.385 ( -0.000 -7.749 3.677) 8.577 2.434 ( -0.000 -2.573 2.376) 3.502 2.473 ( 0.000 0.788 1.314) 1.533 2.510 ( 0.000 7.229 -2.172) 7.548 2.846 ( 0.000 4.599 1.995) 5.013 2.861 ( -0.000 -4.393 -1.196) 4.553 2.907 ( 0.000 1.292 -0.372) 1.344 3.150 ( 0.000 1.146 -8.762) 8.837 3.200 ( -0.000 -0.552 27.515) 27.520 3.915 ( -0.000 0.156 2.552) 2.557 3.960 ( 0.000 0.383 0.736) 0.829 4.341 ( 0.000 0.660 -26.074) 26.082 6.051 ( -0.000 -0.310 7.654) 7.660 6.282 ( 0.000 0.156 -4.109) 4.112 9.574 ( -0.000 -0.458 4.475) 4.499 9.604 ( -0.000 0.542 3.366) 3.409 11.312 ( -0.000 0.127 9.623) 9.624 11.438 ( 0.000 9.976 12.896) 16.304 11.661 ( 0.000 -1.494 -6.116) 6.296 11.877 ( -0.000 -5.441 -9.581) 11.018 ======================= Grid point 33 (30/92) ======================= q-point: (-0.06 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.000 14.594 -12.127) 18.975 1.007 ( 0.000 2.148 -13.010) 13.186 1.413 ( -0.000 0.306 1.048) 1.092 1.501 ( -0.000 -0.885 1.820) 2.024 1.577 ( -0.000 -0.807 4.782) 4.850 1.618 ( -0.000 -8.952 -4.960) 10.234 1.826 ( -0.000 -3.091 -2.134) 3.756 1.887 ( -0.000 -1.128 7.878) 7.958 1.965 ( 0.000 4.762 -0.011) 4.762 2.138 ( -0.000 -3.163 -1.426) 3.469 2.228 ( 0.000 7.930 -4.307) 9.024 2.394 ( 0.000 1.634 -3.456) 3.823 2.517 ( -0.000 -3.615 -0.845) 3.713 2.628 ( -0.000 -5.290 1.651) 5.541 2.764 ( 0.000 6.005 2.027) 6.338 2.877 ( 0.000 0.375 -4.040) 4.057 2.944 ( -0.000 -2.181 2.577) 3.376 3.167 ( -0.000 -0.642 9.538) 9.559 3.197 ( 0.000 -0.069 -26.493) 26.493 3.918 ( 0.000 -0.188 -2.096) 2.104 3.963 ( 0.000 0.040 -1.222) 1.222 4.352 ( -0.000 -0.456 25.733) 25.737 6.046 ( 0.000 0.214 -7.733) 7.736 6.284 ( -0.000 -0.106 4.089) 4.090 9.567 ( 0.000 0.319 -4.292) 4.303 9.613 ( 0.000 -0.384 -3.472) 3.493 11.315 ( 0.000 -0.146 -10.656) 10.657 11.581 ( -0.000 -3.370 -0.673) 3.436 11.661 ( -0.000 -2.966 -3.083) 4.278 11.788 ( -0.000 3.931 11.349) 12.011 ======================= Grid point 34 (31/92) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.132 ( 0.000 -0.000 -11.115) 11.115 0.355 ( 0.000 -0.000 -17.808) 17.808 0.844 ( 0.000 -0.000 -40.867) 40.867 1.555 ( -0.000 0.000 5.259) 5.259 1.582 ( 0.000 -0.000 -1.745) 1.745 1.606 ( -0.000 0.000 1.147) 1.147 1.756 ( -0.000 0.000 2.631) 2.631 1.909 ( 0.000 -0.000 -4.242) 4.242 1.932 ( 0.000 -0.000 -2.597) 2.597 2.089 ( 0.000 -0.000 -2.089) 2.089 2.159 ( -0.000 0.000 4.404) 4.404 2.379 ( -0.000 0.000 3.859) 3.859 2.490 ( 0.000 -0.000 -2.020) 2.020 2.600 ( 0.000 -0.000 -6.237) 6.237 2.757 ( -0.000 0.000 0.271) 0.271 2.779 ( -0.000 0.000 0.856) 0.856 2.802 ( 0.000 -0.000 -0.149) 0.149 3.113 ( -0.000 0.000 4.054) 4.054 3.499 ( -0.000 0.000 4.830) 4.830 3.808 ( 0.000 -0.000 -4.611) 4.611 3.815 ( 0.000 -0.000 -2.046) 2.046 5.164 ( -0.000 0.000 15.581) 15.581 5.695 ( 0.000 -0.000 -9.784) 9.784 6.391 ( -0.000 0.000 1.378) 1.378 9.420 ( 0.000 -0.000 -1.822) 1.822 9.462 ( 0.000 -0.000 -2.457) 2.457 10.918 ( 0.000 -0.000 -7.165) 7.165 11.402 ( 0.000 -0.000 -5.650) 5.650 11.733 ( -0.000 0.000 1.294) 1.294 12.137 ( -0.000 0.000 6.082) 6.082 ======================= Grid point 35 (32/92) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 13.713 -0.000 0.000) 13.713 0.349 ( 17.332 -0.000 0.000) 17.332 0.569 ( 27.909 -0.000 0.000) 27.909 1.591 ( -3.345 0.000 -0.000) 3.345 1.619 ( -0.725 0.000 -0.000) 0.725 1.633 ( 2.031 -0.000 0.000) 2.031 1.823 ( -1.109 0.000 -0.000) 1.109 1.829 ( 3.284 -0.000 0.000) 3.284 1.932 ( 0.324 -0.000 0.000) 0.324 1.951 ( -8.864 0.000 -0.000) 8.864 2.078 ( 1.240 -0.000 0.000) 1.240 2.289 ( 5.318 -0.000 0.000) 5.318 2.451 ( -0.876 0.000 -0.000) 0.876 2.489 ( -2.165 0.000 -0.000) 2.165 2.739 ( -2.153 0.000 -0.000) 2.153 2.831 ( 2.417 -0.000 0.000) 2.417 3.129 ( -2.978 0.000 -0.000) 2.978 3.201 ( -0.797 0.000 -0.000) 0.797 3.712 ( -2.845 0.000 -0.000) 2.845 3.768 ( 1.154 -0.000 0.000) 1.154 3.792 ( -0.334 0.000 -0.000) 0.334 5.370 ( -0.560 0.000 -0.000) 0.560 5.538 ( -0.150 0.000 -0.000) 0.150 6.404 ( -0.029 0.000 -0.000) 0.029 9.404 ( 0.060 -0.000 0.000) 0.060 9.440 ( 0.171 -0.000 0.000) 0.171 10.126 ( 0.186 -0.000 0.000) 0.186 10.906 ( 0.213 -0.000 0.000) 0.213 11.731 ( -1.247 0.000 -0.000) 1.247 12.204 ( 0.542 -0.000 0.000) 0.542 ======================= Grid point 36 (33/92) ======================= q-point: (-0.07 0.32 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 5.170 -14.745 10.578) 18.869 0.847 ( 9.334 -6.582 10.962) 15.831 1.443 ( -0.233 4.654 0.927) 4.751 1.485 ( 1.323 5.062 2.963) 6.013 1.584 ( -0.338 1.796 -0.155) 1.834 1.600 ( 3.710 -1.853 15.294) 15.846 1.723 ( 3.270 1.594 -2.359) 4.335 1.934 ( -2.786 -2.376 1.813) 4.086 2.003 ( -2.141 1.078 -3.785) 4.480 2.117 ( -0.666 1.165 0.341) 1.385 2.152 ( 1.079 -7.073 4.682) 8.550 2.337 ( -0.065 -0.303 1.393) 1.427 2.460 ( -1.536 2.457 0.481) 2.937 2.629 ( -1.760 3.184 -0.323) 3.652 2.726 ( -3.676 -2.284 11.499) 12.286 2.844 ( 1.249 -0.072 0.947) 1.569 2.876 ( 2.853 -0.686 -0.707) 3.018 3.001 ( -2.039 1.131 -4.799) 5.335 3.361 ( 0.787 1.804 -9.322) 9.528 3.860 ( -0.301 0.597 3.044) 3.117 3.918 ( 0.182 -0.916 3.289) 3.419 4.809 ( 0.096 0.156 -20.542) 20.543 5.878 ( -0.327 -0.328 8.943) 8.955 6.349 ( -0.106 0.074 -2.675) 2.679 9.481 ( 0.216 -0.104 4.194) 4.200 9.535 ( 0.567 0.244 4.510) 4.552 11.099 ( -1.449 0.067 12.266) 12.351 11.289 ( -8.082 10.753 16.228) 21.078 11.717 ( -0.389 -2.241 -3.243) 3.961 11.991 ( -0.534 -2.303 -10.202) 10.472 ======================= Grid point 37 (34/92) ======================= q-point: (-0.07 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 3.317 -3.466 -3.977) 6.231 1.244 ( 3.317 3.466 3.977) 6.231 1.431 ( -0.320 -2.177 -1.888) 2.899 1.431 ( -0.320 2.177 1.888) 2.899 1.548 ( 1.293 -4.309 -2.694) 5.244 1.548 ( 1.293 4.309 2.694) 5.244 1.775 ( 0.385 -1.168 -4.054) 4.237 1.775 ( 0.385 1.168 4.054) 4.237 2.077 ( 1.498 -5.370 -0.701) 5.619 2.077 ( 1.498 5.370 0.701) 5.619 2.395 ( -4.252 -3.715 1.055) 5.744 2.395 ( -4.252 3.715 -1.055) 5.744 2.482 ( -0.246 -5.529 0.912) 5.609 2.482 ( -0.246 5.529 -0.912) 5.609 2.842 ( -1.064 -4.386 0.169) 4.516 2.842 ( -1.064 4.386 -0.169) 4.516 2.993 ( 0.297 0.090 -6.739) 6.746 2.993 ( 0.297 -0.090 6.739) 6.746 3.784 ( 0.808 0.817 -28.852) 28.875 3.784 ( 0.808 -0.817 28.852) 28.875 3.958 ( -0.385 -0.001 -0.131) 0.407 3.958 ( -0.385 0.001 0.131) 0.407 6.183 ( -0.165 0.205 -5.937) 5.943 6.183 ( -0.165 -0.205 5.937) 5.943 9.638 ( 0.625 0.528 -1.005) 1.296 9.638 ( 0.625 -0.528 1.005) 1.296 11.503 ( 1.323 -0.916 -7.495) 7.666 11.503 ( 1.323 0.916 7.495) 7.666 11.649 ( -3.484 -6.576 -9.921) 12.402 11.649 ( -3.484 6.576 9.921) 12.402 ======================= Grid point 41 (35/92) ======================= q-point: (-0.08 0.21 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 15.250 -0.000 5.729) 16.290 0.875 ( 14.235 0.000 8.622) 16.643 1.247 ( 14.992 0.000 21.029) 25.826 1.523 ( -2.053 0.000 -0.042) 2.054 1.542 ( -0.587 -0.000 -3.467) 3.516 1.708 ( 3.757 -0.000 -1.003) 3.888 1.804 ( -1.271 0.000 1.240) 1.776 1.816 ( -2.285 0.000 0.499) 2.339 1.892 ( -6.677 0.000 3.143) 7.380 1.943 ( -4.890 0.000 4.800) 6.852 2.125 ( 1.833 -0.000 0.831) 2.013 2.374 ( 3.217 -0.000 -0.085) 3.219 2.453 ( -3.133 0.000 3.149) 4.442 2.473 ( 2.442 -0.000 0.390) 2.473 2.654 ( -2.434 -0.000 -3.034) 3.890 2.869 ( 1.193 -0.000 -0.659) 1.364 3.013 ( -4.364 -0.000 -2.892) 5.235 3.049 ( 1.613 -0.000 -8.815) 8.961 3.556 ( -1.753 -0.000 -6.387) 6.623 3.817 ( -0.844 0.000 1.740) 1.934 3.838 ( 1.055 0.000 3.818) 3.961 5.156 ( -0.285 -0.000 -15.062) 15.065 5.683 ( -0.290 0.000 9.629) 9.633 6.387 ( -0.092 -0.000 -1.485) 1.487 9.423 ( 0.088 0.000 1.961) 1.963 9.472 ( 0.323 0.000 2.841) 2.859 10.527 ( -11.451 0.000 29.105) 31.277 11.001 ( -0.268 0.000 8.771) 8.775 11.708 ( -0.744 0.000 0.295) 0.800 12.151 ( 0.755 -0.000 -6.785) 6.826 ======================= Grid point 42 (36/92) ======================= q-point: (-0.08 0.46 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 7.448 -6.407 10.411) 14.315 1.199 ( 5.587 -4.381 9.189) 11.612 1.440 ( 0.219 3.624 1.317) 3.862 1.494 ( 0.578 1.844 -3.549) 4.041 1.563 ( 2.176 0.502 -0.750) 2.356 1.718 ( 1.391 1.939 -1.899) 3.050 1.781 ( 0.282 3.064 -1.906) 3.619 1.895 ( -0.526 1.001 -3.586) 3.759 1.997 ( 0.416 -5.010 3.381) 6.058 2.115 ( -3.304 2.308 3.025) 5.039 2.216 ( -2.208 -3.977 2.564) 5.222 2.326 ( -2.863 1.091 -0.130) 3.067 2.444 ( 2.199 0.394 -1.391) 2.631 2.574 ( -0.682 -0.028 -0.959) 1.177 2.783 ( -1.951 -0.132 -2.516) 3.186 2.844 ( -1.875 -0.691 -1.748) 2.655 2.953 ( 0.962 1.393 1.664) 2.374 3.125 ( -0.706 -0.124 3.855) 3.921 3.231 ( 0.537 0.481 16.078) 16.094 3.902 ( -0.621 0.115 2.298) 2.383 3.959 ( -0.241 0.029 0.618) 0.664 4.365 ( 0.412 0.334 -25.275) 25.281 6.037 ( -0.272 -0.209 7.910) 7.917 6.280 ( -0.172 0.072 -4.143) 4.147 9.582 ( 0.594 -0.206 4.778) 4.819 9.635 ( 0.754 0.232 3.416) 3.506 11.314 ( -4.012 1.244 14.068) 14.682 11.431 ( -3.348 3.541 11.248) 12.258 11.654 ( 1.469 -1.446 -4.938) 5.351 11.742 ( -1.257 -2.145 -12.684) 12.926 ======================= Grid point 43 (37/92) ======================= q-point: (-0.08 -0.29 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 4.620 2.366 -9.734) 11.031 1.306 ( 3.877 5.552 -4.967) 8.398 1.374 ( 0.474 -2.359 -4.200) 4.841 1.485 ( 0.202 2.184 3.181) 3.864 1.537 ( 3.347 -2.015 -0.746) 3.978 1.678 ( 2.671 -1.978 4.492) 5.588 1.738 ( 0.450 -1.928 -0.080) 1.981 1.881 ( -0.966 -0.333 3.575) 3.718 2.057 ( -1.769 -3.149 -1.689) 3.988 2.094 ( 0.101 4.762 -2.068) 5.193 2.271 ( -5.593 -0.231 -2.316) 6.058 2.302 ( -2.980 1.481 0.375) 3.349 2.495 ( 2.839 3.152 1.121) 4.388 2.530 ( 2.191 -2.341 2.036) 3.798 2.805 ( -4.273 0.077 1.629) 4.574 2.827 ( -2.864 -1.254 2.696) 4.129 2.930 ( 2.447 -1.018 -2.606) 3.717 3.130 ( 0.380 0.312 0.895) 1.022 3.222 ( 0.028 -0.349 -22.491) 22.494 3.900 ( -0.548 -0.164 -2.690) 2.750 3.956 ( -0.206 -0.348 -0.441) 0.598 4.358 ( 0.593 -0.474 25.529) 25.541 6.042 ( -0.348 0.290 -7.778) 7.791 6.278 ( -0.129 -0.114 4.176) 4.180 9.587 ( 0.466 0.278 -4.893) 4.923 9.630 ( 0.916 -0.336 -3.358) 3.496 11.258 ( -5.578 -4.920 -15.873) 17.529 11.382 ( 1.481 -1.328 -10.199) 10.391 11.682 ( 1.015 1.500 5.063) 5.377 11.794 ( -3.065 3.257 11.825) 12.642 ======================= Grid point 44 (38/92) ======================= q-point: (-0.09 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 4.298 2.612 -2.831) 5.771 1.278 ( 1.519 3.644 -2.473) 4.659 1.298 ( 0.417 -2.329 -3.604) 4.311 1.557 ( 0.713 -0.989 1.267) 1.759 1.595 ( 5.066 0.270 -1.883) 5.411 1.699 ( -2.734 -3.331 -4.677) 6.359 1.766 ( -2.791 -0.390 -5.680) 6.341 1.797 ( 0.912 0.734 -0.870) 1.458 2.003 ( -0.901 0.937 0.796) 1.524 2.095 ( 1.334 -2.126 -1.088) 2.736 2.113 ( -2.393 4.268 -3.083) 5.783 2.278 ( -1.716 -0.526 0.240) 1.811 2.589 ( 1.549 -0.856 -0.528) 1.847 2.603 ( 2.900 1.683 -7.656) 8.358 2.707 ( 1.641 2.747 -8.207) 8.809 2.779 ( -3.813 -1.225 4.178) 5.787 2.838 ( -2.359 -2.198 3.333) 4.637 2.962 ( 0.965 -0.285 1.464) 1.776 3.319 ( -0.171 -0.898 8.316) 8.366 3.833 ( -0.249 -0.283 -2.935) 2.959 3.923 ( -0.003 -0.074 -2.693) 2.694 4.809 ( 0.039 -0.069 19.994) 19.994 5.872 ( -0.210 0.183 -8.835) 8.840 6.344 ( -0.036 -0.035 2.760) 2.760 9.492 ( 0.107 0.029 -4.724) 4.725 9.556 ( 0.324 -0.091 -4.922) 4.933 10.786 ( -2.838 -1.956 -21.831) 22.101 11.193 ( 0.600 -0.083 -11.179) 11.196 11.738 ( -0.173 0.538 0.093) 0.573 11.994 ( -0.663 0.811 11.597) 11.644 ======================= Grid point 45 (39/92) ======================= q-point: (-0.09 0.09 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 11.735 7.815 0.000) 14.099 0.956 ( 9.898 1.164 0.000) 9.966 1.395 ( -2.469 -8.376 -0.000) 8.732 1.463 ( 10.245 2.957 0.000) 10.663 1.551 ( -6.516 -1.060 -0.000) 6.601 1.564 ( -2.671 -0.474 -0.000) 2.712 1.645 ( -3.704 0.626 0.000) 3.757 1.736 ( -0.167 -4.883 -0.000) 4.886 1.899 ( 1.573 3.341 0.000) 3.693 1.993 ( 0.275 4.487 0.000) 4.495 2.166 ( 1.697 0.752 0.000) 1.856 2.328 ( -2.216 -4.922 -0.000) 5.398 2.424 ( 1.138 -0.053 0.000) 1.140 2.583 ( 2.229 2.648 0.000) 3.461 2.671 ( 3.381 2.299 0.000) 4.089 2.883 ( -0.790 -0.249 -0.000) 0.828 2.952 ( -5.450 0.322 -0.000) 5.460 3.122 ( -2.776 -1.866 -0.000) 3.345 3.518 ( -2.506 -2.575 -0.000) 3.593 3.761 ( -0.563 -0.551 -0.000) 0.788 3.819 ( 0.539 0.225 0.000) 0.584 5.359 ( -0.162 0.541 0.000) 0.564 5.535 ( 0.037 0.084 0.000) 0.092 6.402 ( -0.058 0.025 0.000) 0.063 9.404 ( -0.047 -0.068 -0.000) 0.083 9.446 ( 0.058 -0.010 -0.000) 0.059 10.136 ( 0.191 0.058 0.000) 0.200 10.916 ( 0.288 -0.111 -0.000) 0.309 11.694 ( -0.450 0.636 0.000) 0.779 12.243 ( 0.859 0.258 0.000) 0.897 ======================= Grid point 46 (40/92) ======================= q-point: (-0.09 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 11.373 0.000 8.118) 13.973 1.133 ( 4.064 -0.000 0.665) 4.118 1.483 ( -2.471 0.000 0.552) 2.532 1.513 ( 1.099 0.000 0.896) 1.418 1.691 ( 1.977 -0.000 -4.351) 4.779 1.727 ( -2.602 0.000 5.063) 5.693 1.799 ( -1.478 0.000 6.038) 6.216 1.842 ( -4.690 0.000 5.126) 6.948 1.925 ( -2.070 0.000 0.952) 2.279 1.935 ( 6.439 0.000 3.603) 7.378 2.163 ( 2.058 -0.000 -0.123) 2.061 2.359 ( -1.688 -0.000 -2.235) 2.801 2.533 ( 2.608 -0.000 -0.442) 2.645 2.572 ( 0.636 -0.000 -1.592) 1.714 2.646 ( 1.093 0.000 19.708) 19.738 2.797 ( -2.507 -0.000 -3.905) 4.641 2.931 ( -0.058 -0.000 -5.663) 5.663 2.932 ( -2.162 0.000 1.061) 2.408 3.356 ( -2.189 -0.000 -9.509) 9.758 3.839 ( -0.907 0.000 2.626) 2.778 3.920 ( 0.013 0.000 2.867) 2.867 4.811 ( -0.109 -0.000 -19.870) 19.870 5.866 ( 0.194 0.000 9.033) 9.035 6.344 ( -0.117 -0.000 -2.723) 2.726 9.491 ( 0.172 0.000 4.625) 4.629 9.557 ( 0.115 0.000 4.948) 4.949 10.826 ( -7.384 0.000 21.791) 23.008 11.207 ( -0.065 0.000 11.567) 11.568 11.718 ( 1.127 -0.000 -0.193) 1.144 11.980 ( 1.250 -0.000 -11.838) 11.904 ======================= Grid point 47 (41/92) ======================= q-point: (-0.09 0.59 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 3.760 -3.707 -0.167) 5.283 1.360 ( -1.629 -3.066 1.485) 3.776 1.478 ( 1.965 3.305 0.685) 3.906 1.501 ( -0.274 2.652 -0.787) 2.780 1.581 ( 4.748 -0.716 2.513) 5.420 1.660 ( -2.605 3.158 -2.428) 4.759 1.805 ( 4.023 -0.382 0.498) 4.072 1.872 ( 0.632 2.312 -0.837) 2.539 1.969 ( -0.457 -4.307 -3.255) 5.418 2.074 ( -7.266 0.705 3.264) 7.997 2.216 ( 0.903 0.141 0.043) 0.915 2.254 ( -2.786 0.915 -0.084) 2.933 2.507 ( 4.625 -2.177 0.249) 5.117 2.578 ( -0.978 -2.889 0.645) 3.117 2.705 ( -0.424 3.150 0.071) 3.179 2.753 ( -3.757 1.960 -0.796) 4.312 3.012 ( 0.991 -0.903 -3.704) 3.939 3.025 ( -0.147 -0.396 3.143) 3.172 3.819 ( 0.884 -0.114 29.712) 29.725 3.827 ( 0.109 0.239 -29.450) 29.451 3.934 ( -0.106 -0.164 1.440) 1.453 3.938 ( -0.468 -0.002 -1.856) 1.914 6.174 ( 0.005 -0.044 6.136) 6.137 6.176 ( -0.212 0.053 -6.072) 6.076 9.662 ( 0.541 -0.103 1.470) 1.570 9.667 ( 0.124 0.078 -1.485) 1.492 11.447 ( 0.643 -1.161 -14.680) 14.740 11.497 ( -4.174 0.996 14.151) 14.788 11.581 ( 1.391 -0.230 -7.256) 7.391 11.595 ( -0.261 0.449 7.414) 7.433 ======================= Grid point 48 (42/92) ======================= q-point: (-0.10 -0.28 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -3.877 -1.826 -7.921) 9.006 1.280 ( -3.017 -5.626 -6.405) 9.043 1.431 ( 0.566 4.471 -2.416) 5.114 1.542 ( -3.513 3.243 1.991) 5.179 1.598 ( -0.971 -0.993 2.002) 2.436 1.725 ( 0.762 -1.264 2.987) 3.332 1.815 ( -2.734 2.926 1.781) 4.383 1.863 ( 3.016 2.375 -2.453) 4.555 1.995 ( 5.944 -0.718 -1.818) 6.257 2.022 ( -1.591 -3.579 -0.405) 3.937 2.190 ( -0.056 -0.775 -2.199) 2.332 2.283 ( 1.643 2.284 2.021) 3.464 2.524 ( -4.939 -2.352 1.885) 5.786 2.577 ( 0.149 -2.434 0.475) 2.484 2.723 ( 2.376 1.601 2.194) 3.609 2.805 ( 2.398 2.506 4.000) 5.295 2.965 ( 0.016 -0.369 -1.835) 1.872 3.127 ( -0.769 -1.103 -1.665) 2.140 3.231 ( 0.479 0.889 -20.981) 21.005 3.891 ( 0.395 0.001 -2.606) 2.636 3.953 ( 0.292 -0.030 -0.313) 0.429 4.370 ( 0.022 0.133 25.112) 25.112 6.034 ( -0.024 -0.094 -7.942) 7.943 6.277 ( 0.129 0.023 4.204) 4.206 9.592 ( -0.363 -0.087 -5.078) 5.092 9.646 ( -0.203 0.072 -3.379) 3.386 11.196 ( 5.507 0.950 -16.989) 17.884 11.418 ( -0.105 0.706 -10.328) 10.353 11.685 ( -1.566 -0.827 4.781) 5.098 11.733 ( -0.374 -0.418 12.794) 12.806 ======================= Grid point 50 (43/92) ======================= q-point: (-0.10 0.22 -0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 3.454 2.111 1.248) 4.236 1.213 ( -10.012 -0.817 2.823) 10.434 1.352 ( -1.689 -4.994 15.354) 16.234 1.366 ( 4.389 -1.001 -1.831) 4.860 1.561 ( -1.233 3.301 1.839) 3.975 1.578 ( -5.172 0.803 4.331) 6.793 1.653 ( 0.177 0.974 2.933) 3.096 1.770 ( 0.536 -2.422 1.245) 2.775 1.991 ( 3.823 0.475 2.032) 4.356 2.026 ( 3.760 0.701 -0.950) 3.941 2.191 ( 1.811 -2.021 -0.613) 2.782 2.309 ( 1.184 -3.554 -0.649) 3.802 2.442 ( -0.484 -0.029 3.088) 3.126 2.590 ( -0.670 0.793 -0.634) 1.216 2.729 ( 1.880 3.569 -2.194) 4.592 2.830 ( -2.207 0.364 0.048) 2.237 2.859 ( 0.464 0.309 -3.571) 3.615 3.023 ( -1.719 -0.096 -4.122) 4.467 3.441 ( -1.352 -0.349 -4.338) 4.557 3.775 ( -0.531 0.277 2.218) 2.298 3.855 ( -0.414 0.200 3.411) 3.442 5.155 ( 0.208 0.040 -15.301) 15.303 5.692 ( 0.521 0.041 9.687) 9.701 6.385 ( -0.027 0.068 -1.534) 1.536 9.422 ( -0.144 0.035 2.229) 2.234 9.474 ( -0.276 0.046 2.935) 2.948 10.340 ( -0.144 0.658 18.400) 18.412 11.001 ( -0.228 -0.262 7.938) 7.945 11.724 ( 1.577 -0.037 1.422) 2.124 12.192 ( 1.115 -0.559 -6.776) 6.890 ======================= Grid point 52 (44/92) ======================= q-point: (-0.10 0.47 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -2.425 0.000 5.217) 5.754 1.292 ( 2.898 0.000 5.150) 5.909 1.475 ( -1.164 0.000 2.313) 2.590 1.556 ( -1.867 -0.000 -1.146) 2.191 1.623 ( -4.700 -0.000 -3.234) 5.705 1.709 ( 5.331 -0.000 0.052) 5.331 1.805 ( -7.244 0.000 5.587) 9.149 1.840 ( -2.495 0.000 -0.673) 2.584 1.905 ( 3.739 -0.000 -2.794) 4.667 2.105 ( 6.941 -0.000 0.459) 6.956 2.232 ( 3.272 -0.000 0.867) 3.385 2.273 ( -1.716 -0.000 -2.359) 2.917 2.511 ( -1.996 -0.000 -1.546) 2.525 2.564 ( 1.499 -0.000 -2.111) 2.589 2.740 ( 1.317 -0.000 -0.390) 1.373 2.821 ( 0.282 -0.000 -4.556) 4.565 2.923 ( -2.429 0.000 2.980) 3.845 3.132 ( 0.724 -0.000 -4.101) 4.164 3.229 ( -0.482 0.000 27.505) 27.510 3.888 ( 0.137 0.000 3.012) 3.016 3.946 ( -0.295 0.000 0.312) 0.429 4.363 ( -0.675 -0.000 -25.348) 25.357 6.039 ( 0.436 0.000 7.832) 7.845 6.275 ( -0.042 -0.000 -4.218) 4.218 9.596 ( 0.026 0.000 5.185) 5.185 9.641 ( -0.670 0.000 3.332) 3.399 11.120 ( -1.736 0.000 17.597) 17.682 11.410 ( -1.407 0.000 9.855) 9.955 11.710 ( 0.893 -0.000 -3.712) 3.818 11.775 ( 3.870 -0.000 -13.170) 13.726 ======================= Grid point 53 (45/92) ======================= q-point: (-0.11 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -6.675 -0.000 -3.157) 7.384 1.326 ( -2.506 -0.000 -5.848) 6.363 1.463 ( -3.854 0.000 0.024) 3.854 1.479 ( -1.136 0.000 2.348) 2.608 1.523 ( -0.802 0.000 0.956) 1.248 1.729 ( 0.082 0.000 0.408) 0.416 1.781 ( -0.548 0.000 1.365) 1.471 1.826 ( -0.864 0.000 2.185) 2.350 1.983 ( 1.470 -0.000 0.047) 1.470 2.199 ( 2.195 -0.000 -2.374) 3.233 2.223 ( 1.853 -0.000 -2.064) 2.773 2.299 ( 3.146 -0.000 0.934) 3.281 2.503 ( 2.124 0.000 1.175) 2.427 2.518 ( -0.269 -0.000 -2.028) 2.045 2.764 ( -1.219 0.000 1.629) 2.035 2.816 ( 4.147 -0.000 -1.168) 4.309 2.989 ( -0.212 0.000 7.010) 7.014 3.019 ( -0.553 -0.000 -4.126) 4.163 3.795 ( -1.264 -0.000 -29.983) 30.010 3.826 ( -0.454 0.000 29.354) 29.358 3.935 ( 0.258 -0.000 -1.054) 1.085 3.949 ( 0.580 0.000 2.183) 2.259 6.175 ( 0.140 -0.000 -6.153) 6.155 6.182 ( 0.296 0.000 5.942) 5.949 9.645 ( -0.997 -0.000 -1.243) 1.594 9.661 ( -0.509 0.000 1.302) 1.398 11.437 ( 1.462 0.000 14.300) 14.375 11.534 ( -2.554 0.000 7.457) 7.882 11.560 ( -0.459 -0.000 -10.358) 10.368 11.672 ( 6.912 -0.000 -9.741) 11.944 ======================= Grid point 54 (46/92) ======================= q-point: (-0.11 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -9.702 -8.936 -9.116) 16.034 1.038 ( -9.099 -4.924 -6.594) 12.269 1.425 ( 1.442 6.383 -0.575) 6.569 1.522 ( -2.209 0.550 -0.471) 2.325 1.598 ( -1.587 3.456 2.990) 4.838 1.702 ( -5.676 -0.099 -13.845) 14.963 1.776 ( -1.664 1.126 2.466) 3.181 1.866 ( 4.437 -0.365 -3.399) 5.601 1.955 ( 1.444 -2.874 -1.004) 3.369 2.084 ( 3.473 -1.841 -0.430) 3.954 2.139 ( 1.372 -1.765 -4.308) 4.853 2.337 ( 0.094 2.172 0.980) 2.385 2.476 ( -3.216 -0.828 1.145) 3.513 2.597 ( 1.135 0.855 0.223) 1.438 2.670 ( 1.775 -2.017 -16.073) 16.296 2.841 ( 1.724 0.174 2.043) 2.678 2.922 ( -1.146 -0.287 3.847) 4.024 2.955 ( 1.781 1.514 1.948) 3.043 3.365 ( 0.556 2.146 9.651) 9.902 3.851 ( 0.605 0.500 -2.666) 2.780 3.921 ( -0.104 -0.424 -3.118) 3.148 4.811 ( -0.054 0.129 20.159) 20.159 5.871 ( 0.328 -0.373 -8.946) 8.960 6.346 ( 0.133 0.039 2.699) 2.703 9.486 ( -0.280 -0.077 -4.421) 4.431 9.548 ( -0.637 0.171 -4.760) 4.806 10.981 ( 9.596 3.410 -20.767) 23.130 11.197 ( 0.667 2.231 -12.039) 12.262 11.716 ( -0.225 -1.485 1.526) 2.141 11.981 ( 0.351 -1.480 11.164) 11.267 ======================= Grid point 55 (47/92) ======================= q-point: (-0.11 0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -13.942 -3.081 -0.000) 14.278 0.944 ( -9.818 -11.284 -0.000) 14.957 1.203 ( -7.912 4.962 0.000) 9.339 1.303 ( -6.415 -5.604 -0.000) 8.518 1.539 ( -0.684 2.676 0.000) 2.762 1.664 ( 0.974 3.119 0.000) 3.267 1.690 ( -0.232 -0.700 -0.000) 0.738 1.708 ( 9.947 1.843 0.000) 10.117 2.005 ( -0.100 -5.405 -0.000) 5.406 2.089 ( 5.572 -0.157 0.000) 5.574 2.183 ( -0.012 -2.801 -0.000) 2.801 2.340 ( 2.799 -0.211 0.000) 2.807 2.377 ( -3.388 0.139 -0.000) 3.391 2.573 ( -2.523 -1.169 -0.000) 2.781 2.644 ( -1.315 -1.148 -0.000) 1.746 2.857 ( -1.627 1.013 0.000) 1.916 3.020 ( -0.620 0.377 0.000) 0.726 3.147 ( 7.795 6.573 0.000) 10.197 3.493 ( 0.660 2.441 0.000) 2.528 3.751 ( -0.065 0.965 0.000) 0.967 3.797 ( -1.520 0.294 0.000) 1.548 5.376 ( 0.530 -0.050 0.000) 0.533 5.542 ( 0.349 -0.335 -0.000) 0.483 6.402 ( 0.017 0.065 0.000) 0.067 9.400 ( -0.163 0.210 0.000) 0.266 9.441 ( -0.272 0.106 0.000) 0.292 10.136 ( -0.120 -0.237 -0.000) 0.266 10.906 ( -0.689 -0.292 -0.000) 0.748 11.748 ( 3.108 -1.081 -0.000) 3.291 12.251 ( -0.023 -1.435 -0.000) 1.435 ======================= Grid point 56 (48/92) ======================= q-point: (-0.11 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -7.105 -0.139 4.590) 8.460 1.233 ( -0.908 2.446 5.006) 5.645 1.350 ( -3.118 -6.236 2.382) 7.368 1.482 ( -2.146 1.936 0.054) 2.890 1.553 ( -3.861 -1.929 3.357) 5.468 1.658 ( -1.077 3.383 2.039) 4.094 1.764 ( 2.149 -2.999 -1.444) 3.962 1.847 ( 2.499 0.599 7.071) 7.524 2.041 ( 2.066 0.627 -3.137) 3.808 2.075 ( -0.615 -1.638 5.315) 5.595 2.247 ( 3.753 -2.525 0.667) 4.572 2.340 ( 3.271 -0.148 -0.625) 3.333 2.514 ( -2.442 0.909 -2.373) 3.525 2.577 ( -2.790 -1.895 5.430) 6.392 2.742 ( 0.122 -1.615 9.819) 9.951 2.814 ( 0.895 3.977 -0.245) 4.084 2.835 ( 2.210 0.755 -1.511) 2.781 2.928 ( -0.325 0.513 -2.756) 2.822 3.296 ( -0.431 0.885 -8.022) 8.082 3.830 ( 0.268 0.467 3.519) 3.560 3.917 ( -0.006 0.507 2.721) 2.768 4.805 ( -0.178 0.118 -20.596) 20.597 5.885 ( 0.510 -0.233 8.791) 8.809 6.343 ( 0.054 0.095 -2.736) 2.739 9.489 ( -0.187 -0.048 4.793) 4.797 9.540 ( -0.858 0.182 4.605) 4.688 10.787 ( 3.400 4.287 21.745) 22.422 11.174 ( -1.436 -0.323 10.347) 10.451 11.766 ( 1.152 -0.803 -1.225) 1.864 12.055 ( 2.464 -1.707 -9.798) 10.247 ======================= Grid point 57 (49/92) ======================= q-point: (-0.12 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -3.306 2.385 7.226) 8.297 1.319 ( -2.764 -1.088 1.538) 3.345 1.343 ( -0.121 -0.137 5.047) 5.051 1.454 ( -0.646 1.533 -0.056) 1.665 1.509 ( -2.523 -0.487 -1.322) 2.890 1.629 ( -1.602 -0.932 2.184) 2.865 1.767 ( 2.724 -3.160 -3.467) 5.425 1.873 ( -0.918 -1.251 -3.674) 3.988 2.015 ( -0.552 1.255 -1.463) 2.005 2.169 ( -0.488 -4.405 2.701) 5.190 2.336 ( 2.946 4.989 -1.183) 5.913 2.397 ( 2.462 2.491 0.029) 3.503 2.461 ( 2.220 -4.052 0.542) 4.652 2.561 ( -0.820 -4.422 0.910) 4.589 2.754 ( -1.595 6.285 -0.819) 6.536 2.880 ( 0.711 0.384 3.101) 3.205 2.903 ( 1.093 -0.798 -0.804) 1.574 3.126 ( 0.155 0.399 -6.031) 6.046 3.222 ( -0.349 -0.692 26.810) 26.821 3.908 ( 0.471 0.059 3.163) 3.198 3.949 ( 0.082 0.630 0.551) 0.841 4.336 ( -0.545 0.443 -26.308) 26.317 6.054 ( 0.250 -0.232 7.582) 7.590 6.278 ( 0.086 0.114 -4.142) 4.145 9.585 ( -0.292 -0.294 4.778) 4.796 9.604 ( -0.842 0.347 3.275) 3.399 11.240 ( 3.256 6.012 16.267) 17.645 11.331 ( -1.764 0.259 8.993) 9.168 11.694 ( -0.498 -1.208 -6.545) 6.674 11.931 ( 3.302 -3.411 -8.777) 9.979 ======================= Grid point 58 (50/92) ======================= q-point: (-0.12 -0.26 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -7.005 -0.000 -14.435) 16.045 1.046 ( -5.509 -0.000 -12.142) 13.333 1.427 ( -1.570 0.000 1.244) 2.003 1.524 ( -1.397 0.000 2.305) 2.695 1.562 ( 1.966 0.000 3.282) 3.825 1.730 ( -0.908 -0.000 -1.799) 2.015 1.862 ( 0.591 -0.000 -1.055) 1.209 1.872 ( 1.898 0.000 4.041) 4.465 1.933 ( -1.845 0.000 0.137) 1.850 2.149 ( -2.390 -0.000 -3.501) 4.239 2.182 ( 0.781 -0.000 -2.843) 2.948 2.359 ( 1.758 -0.000 -1.932) 2.613 2.529 ( 3.588 -0.000 -1.485) 3.883 2.605 ( 3.905 0.000 2.459) 4.615 2.754 ( -3.296 0.000 2.074) 3.894 2.865 ( 1.006 -0.000 -1.682) 1.960 2.961 ( 0.010 0.000 0.683) 0.683 3.155 ( 1.470 -0.000 -1.355) 1.999 3.214 ( -1.207 -0.000 -15.350) 15.398 3.915 ( 0.466 -0.000 -1.984) 2.038 3.961 ( 0.057 -0.000 -1.285) 1.286 4.361 ( -0.384 0.000 25.472) 25.475 6.041 ( 0.278 -0.000 -7.840) 7.845 6.284 ( 0.123 0.000 4.085) 4.087 9.569 ( -0.477 -0.000 -4.373) 4.399 9.623 ( -0.628 -0.000 -3.494) 3.550 11.327 ( -0.830 -0.000 -11.441) 11.471 11.607 ( -1.291 0.000 5.541) 5.689 11.629 ( 7.498 -0.000 -9.843) 12.374 11.739 ( 0.954 0.000 12.532) 12.569 ======================= Grid point 60 (51/92) ======================= q-point: (-0.12 0.24 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -9.324 -5.701 7.943) 13.510 0.940 ( -5.998 -8.115 21.047) 23.341 1.145 ( -5.587 -9.673 10.084) 15.049 1.217 ( -3.062 4.224 2.240) 5.677 1.554 ( 1.067 -0.085 -0.183) 1.086 1.642 ( -0.498 0.461 -2.517) 2.607 1.676 ( -1.356 4.303 0.961) 4.613 1.902 ( 5.168 1.975 0.926) 5.610 2.011 ( 0.371 -2.132 -0.451) 2.211 2.159 ( 1.538 0.474 -3.179) 3.563 2.201 ( 2.229 -6.648 3.329) 7.762 2.316 ( -2.293 -2.367 2.300) 4.018 2.391 ( -1.247 1.246 3.577) 3.988 2.565 ( 1.014 0.699 0.328) 1.274 2.651 ( 1.898 -0.159 0.319) 1.931 2.820 ( -1.216 1.214 -0.320) 1.748 2.948 ( -2.878 -0.575 -2.071) 3.592 3.126 ( 3.491 3.807 -11.127) 12.268 3.457 ( -0.102 2.560 -4.798) 5.440 3.785 ( -0.125 1.286 2.514) 2.827 3.852 ( 0.322 0.459 5.355) 5.384 5.164 ( 0.066 0.008 -15.767) 15.767 5.703 ( 0.089 -0.398 9.657) 9.665 6.388 ( 0.050 0.089 -1.450) 1.454 9.418 ( -0.125 0.172 2.166) 2.176 9.460 ( -0.353 0.219 2.456) 2.491 10.518 ( 5.376 9.523 29.400) 31.368 10.964 ( -1.174 -0.552 7.169) 7.285 11.801 ( 2.388 -1.443 -1.472) 3.155 12.193 ( 0.250 -2.306 -5.571) 6.035 ======================= Grid point 61 (52/92) ======================= q-point: (-0.12 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -0.000 -3.997 12.639) 13.256 1.057 ( -0.000 -17.608 3.906) 18.036 1.308 ( 0.000 8.342 7.248) 11.051 1.414 ( -0.000 1.117 7.201) 7.287 1.561 ( 0.000 2.560 -4.322) 5.024 1.624 ( -0.000 -2.325 1.647) 2.849 1.649 ( -0.000 -1.822 7.726) 7.938 1.961 ( 0.000 3.904 -3.247) 5.077 2.012 ( -0.000 -2.686 3.297) 4.253 2.095 ( 0.000 1.586 -3.206) 3.577 2.303 ( -0.000 -8.602 4.371) 9.649 2.377 ( -0.000 -3.445 3.137) 4.659 2.434 ( 0.000 1.266 2.580) 2.873 2.558 ( 0.000 6.149 -2.215) 6.535 2.791 ( -0.000 0.482 12.608) 12.617 2.807 ( 0.000 2.098 0.883) 2.276 2.887 ( -0.000 -3.696 -1.172) 3.878 2.981 ( 0.000 3.394 -6.324) 7.177 3.320 ( 0.000 1.814 -8.207) 8.405 3.851 ( -0.000 0.748 3.679) 3.754 3.929 ( -0.000 -0.119 2.455) 2.458 4.804 ( 0.000 0.233 -21.002) 21.004 5.888 ( -0.000 -0.379 8.934) 8.942 6.348 ( 0.000 0.142 -2.694) 2.698 9.482 ( -0.000 -0.156 4.389) 4.392 9.523 ( -0.000 0.385 4.253) 4.270 11.111 ( 0.000 14.551 21.120) 25.648 11.119 ( -0.000 -0.861 9.811) 9.848 11.765 ( -0.000 -2.000 -4.185) 4.639 12.057 ( -0.000 -3.639 -8.494) 9.241 ======================= Grid point 62 (53/92) ======================= q-point: (-0.12 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 8.678 -3.981) 9.547 1.218 ( 0.000 0.997 -7.830) 7.893 1.413 ( 0.000 -0.023 -0.405) 0.406 1.470 ( -0.000 -1.195 0.823) 1.451 1.479 ( -0.000 0.745 4.678) 4.737 1.716 ( -0.000 -9.249 2.779) 9.657 1.743 ( -0.000 -0.435 -1.012) 1.102 1.792 ( -0.000 -0.621 1.833) 1.935 1.978 ( 0.000 3.114 -0.909) 3.244 2.165 ( -0.000 -5.021 -1.206) 5.163 2.300 ( 0.000 8.047 -3.086) 8.618 2.440 ( 0.000 0.915 -0.976) 1.338 2.521 ( -0.000 -3.283 0.422) 3.310 2.591 ( -0.000 -5.576 2.202) 5.995 2.734 ( 0.000 7.037 0.840) 7.087 2.911 ( -0.000 -1.460 0.501) 1.544 2.985 ( 0.000 -0.002 -6.503) 6.503 2.994 ( -0.000 0.055 7.629) 7.629 3.766 ( 0.000 0.233 -29.539) 29.540 3.797 ( -0.000 -1.248 28.922) 28.949 3.952 ( 0.000 0.712 0.208) 0.742 3.963 ( -0.000 0.068 0.889) 0.892 6.181 ( 0.000 0.149 -5.955) 5.957 6.188 ( -0.000 -0.145 5.814) 5.816 9.622 ( 0.000 0.412 -0.848) 0.943 9.641 ( -0.000 -0.424 0.911) 1.005 11.470 ( -0.000 0.811 7.550) 7.593 11.505 ( 0.000 -0.530 -4.856) 4.885 11.566 ( 0.000 5.048 7.716) 9.221 11.809 ( -0.000 -5.308 -8.113) 9.696 ======================= Grid point 63 (54/92) ======================= q-point: (-0.12 -0.12 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 0.000 -0.000 -16.860) 16.860 0.691 ( 0.000 -0.000 -16.282) 16.282 1.461 ( -0.000 0.000 3.865) 3.865 1.533 ( 0.000 -0.000 -26.115) 26.115 1.563 ( -0.000 0.000 2.932) 2.932 1.633 ( 0.000 -0.000 -3.503) 3.503 1.693 ( -0.000 0.000 2.661) 2.661 1.955 ( -0.000 0.000 0.193) 0.193 2.014 ( 0.000 -0.000 -5.183) 5.183 2.047 ( -0.000 0.000 6.725) 6.725 2.137 ( 0.000 -0.000 -2.730) 2.730 2.333 ( -0.000 0.000 0.158) 0.158 2.536 ( 0.000 -0.000 -2.355) 2.355 2.697 ( 0.000 -0.000 -0.902) 0.902 2.745 ( -0.000 0.000 2.609) 2.609 2.816 ( 0.000 -0.000 -1.519) 1.519 2.823 ( 0.000 -0.000 -11.112) 11.112 3.028 ( -0.000 0.000 4.095) 4.095 3.361 ( -0.000 0.000 8.847) 8.847 3.869 ( 0.000 -0.000 -3.051) 3.051 3.902 ( 0.000 -0.000 -4.332) 4.332 4.809 ( -0.000 0.000 20.590) 20.590 5.879 ( 0.000 -0.000 -8.970) 8.970 6.351 ( -0.000 0.000 2.666) 2.666 9.478 ( 0.000 -0.000 -3.983) 3.983 9.532 ( 0.000 -0.000 -4.454) 4.454 11.100 ( 0.000 -0.000 -10.696) 10.696 11.545 ( 0.000 -0.000 -8.317) 8.317 11.687 ( -0.000 0.000 3.540) 3.540 11.973 ( -0.000 0.000 10.280) 10.280 ======================= Grid point 64 (55/92) ======================= q-point: (-0.12 0.13 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.167 ( -0.000 -8.870 -0.000) 8.870 0.256 ( -0.000 -13.508 -0.000) 13.508 0.589 ( -0.000 -31.706 -0.000) 31.706 1.349 ( 0.000 13.494 0.000) 13.494 1.592 ( 0.000 3.342 0.000) 3.342 1.710 ( -0.000 -0.957 -0.000) 0.957 1.737 ( 0.000 3.920 0.000) 3.920 1.974 ( -0.000 -3.849 -0.000) 3.849 2.003 ( -0.000 -9.586 -0.000) 9.586 2.042 ( 0.000 2.247 0.000) 2.247 2.099 ( -0.000 -2.800 -0.000) 2.800 2.222 ( -0.000 -1.555 -0.000) 1.555 2.410 ( 0.000 5.284 0.000) 5.284 2.537 ( -0.000 -2.671 -0.000) 2.671 2.733 ( 0.000 3.048 0.000) 3.048 2.834 ( -0.000 -4.232 -0.000) 4.232 2.871 ( 0.000 1.583 0.000) 1.583 3.506 ( 0.000 5.144 0.000) 5.144 3.533 ( 0.000 1.305 0.000) 1.305 3.754 ( 0.000 0.191 0.000) 0.191 3.784 ( 0.000 1.230 0.000) 1.230 5.376 ( 0.000 0.090 0.000) 0.090 5.543 ( -0.000 -0.384 -0.000) 0.384 6.404 ( 0.000 0.046 0.000) 0.046 9.401 ( 0.000 0.239 0.000) 0.239 9.437 ( 0.000 0.121 0.000) 0.121 10.126 ( -0.000 -0.272 -0.000) 0.272 10.853 ( -0.000 -1.024 -0.000) 1.024 11.855 ( -0.000 -0.077 -0.000) 0.077 12.213 ( -0.000 -1.534 -0.000) 1.534 ======================= Grid point 69 (56/92) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 15.573 -0.000 0.000) 15.573 0.676 ( 15.587 -0.000 0.000) 15.587 1.080 ( 23.140 -0.000 0.000) 23.140 1.529 ( -2.570 0.000 -0.000) 2.570 1.597 ( -1.445 0.000 -0.000) 1.445 1.683 ( 2.045 -0.000 0.000) 2.045 1.760 ( -10.245 0.000 -0.000) 10.245 1.813 ( -0.187 0.000 -0.000) 0.187 1.877 ( 1.179 -0.000 0.000) 1.179 1.891 ( -3.491 0.000 -0.000) 3.491 2.112 ( 2.129 -0.000 0.000) 2.129 2.378 ( 3.520 -0.000 0.000) 3.520 2.436 ( -2.845 0.000 -0.000) 2.845 2.469 ( 2.828 -0.000 0.000) 2.828 2.689 ( -2.574 0.000 -0.000) 2.574 2.875 ( 1.606 -0.000 0.000) 1.606 3.048 ( -4.955 0.000 -0.000) 4.955 3.178 ( -1.593 0.000 -0.000) 1.593 3.636 ( -4.524 0.000 -0.000) 4.524 3.782 ( -0.639 0.000 -0.000) 0.639 3.795 ( 1.406 -0.000 0.000) 1.406 5.358 ( -0.561 0.000 -0.000) 0.561 5.534 ( -0.127 0.000 -0.000) 0.127 6.403 ( -0.067 0.000 -0.000) 0.067 9.405 ( 0.032 -0.000 0.000) 0.032 9.444 ( 0.193 -0.000 0.000) 0.193 10.130 ( 0.279 -0.000 0.000) 0.279 10.911 ( 0.318 -0.000 0.000) 0.318 11.703 ( -1.380 0.000 -0.000) 1.380 12.219 ( 0.982 -0.000 0.000) 0.982 ======================= Grid point 71 (57/92) ======================= q-point: (-0.14 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 4.223 -3.504 -3.218) 6.361 1.325 ( 4.223 3.504 3.218) 6.361 1.433 ( 0.444 -3.282 -2.350) 4.061 1.433 ( 0.444 3.282 2.350) 4.061 1.576 ( 1.530 -0.875 -4.185) 4.541 1.576 ( 1.530 0.875 4.185) 4.541 1.788 ( 1.198 -1.008 -4.500) 4.764 1.788 ( 1.198 1.008 4.500) 4.764 2.095 ( -0.581 -4.372 -1.335) 4.608 2.095 ( -0.581 4.372 1.335) 4.608 2.296 ( -5.052 -2.760 -0.347) 5.767 2.296 ( -5.052 2.760 0.347) 5.767 2.496 ( 2.181 -5.138 0.322) 5.591 2.496 ( 2.181 5.138 -0.322) 5.591 2.794 ( -3.810 -2.908 -0.199) 4.797 2.794 ( -3.810 2.908 0.199) 4.797 3.008 ( 1.075 -0.427 -5.427) 5.549 3.008 ( 1.075 0.427 5.427) 5.549 3.804 ( 1.105 0.613 -29.068) 29.096 3.804 ( 1.105 -0.613 29.068) 29.096 3.948 ( -0.599 0.274 -0.851) 1.076 3.948 ( -0.599 -0.274 0.851) 1.076 6.178 ( -0.222 0.169 -6.056) 6.062 6.178 ( -0.222 -0.169 6.056) 6.062 9.653 ( 0.764 0.361 -1.273) 1.528 9.653 ( 0.764 -0.361 1.273) 1.528 11.519 ( -1.040 -2.099 -8.597) 8.910 11.519 ( -1.040 2.099 8.597) 8.910 11.582 ( -1.663 -2.713 -7.006) 7.695 11.582 ( -1.663 2.713 7.006) 7.695 ======================= Grid point 75 (58/92) ======================= q-point: (-0.15 0.28 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 13.796 -0.000 4.414) 14.485 1.135 ( 12.101 -0.000 5.556) 13.316 1.409 ( -2.731 0.000 10.585) 10.931 1.492 ( -0.379 0.000 1.149) 1.210 1.522 ( -1.481 -0.000 -1.812) 2.340 1.704 ( -6.500 0.000 4.711) 8.028 1.719 ( -3.323 0.000 7.986) 8.650 1.788 ( -0.169 -0.000 -1.343) 1.354 1.882 ( 3.716 -0.000 0.184) 3.720 1.902 ( 3.454 -0.000 0.542) 3.496 2.165 ( 2.220 -0.000 0.265) 2.236 2.387 ( -2.570 0.000 -0.154) 2.574 2.429 ( 1.374 0.000 2.097) 2.507 2.540 ( 3.532 -0.000 -0.240) 3.540 2.631 ( 0.414 -0.000 -2.313) 2.350 2.871 ( -0.862 -0.000 -2.410) 2.560 2.923 ( -4.572 0.000 -0.749) 4.633 3.055 ( -0.748 -0.000 -6.564) 6.607 3.502 ( -3.237 -0.000 -4.820) 5.806 3.794 ( -1.289 0.000 1.996) 2.376 3.854 ( 0.401 0.000 3.336) 3.360 5.152 ( -0.071 -0.000 -14.949) 14.949 5.682 ( 0.220 0.000 9.622) 9.624 6.386 ( -0.084 -0.000 -1.528) 1.531 9.424 ( -0.027 0.000 2.095) 2.095 9.476 ( 0.046 0.000 3.005) 3.005 10.380 ( -4.304 0.000 21.376) 21.805 11.004 ( 0.192 0.000 8.264) 8.266 11.702 ( 0.314 0.000 1.289) 1.327 12.170 ( 1.224 -0.000 -7.033) 7.139 ======================= Grid point 77 (59/92) ======================= q-point: (-0.15 -0.22 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 2.023 0.949 -8.490) 8.779 1.333 ( 0.046 -0.242 -3.080) 3.090 1.416 ( 1.992 1.149 -7.197) 7.555 1.486 ( -0.015 1.154 4.112) 4.270 1.606 ( 2.670 -0.431 2.807) 3.898 1.724 ( 2.210 -1.417 4.480) 5.193 1.774 ( 2.371 -1.415 -2.747) 3.895 1.847 ( -1.991 0.763 -0.745) 2.258 1.983 ( -4.451 -1.931 -0.862) 4.927 2.088 ( -0.320 3.016 0.926) 3.171 2.190 ( -2.279 -0.625 -2.560) 3.484 2.261 ( -1.045 0.259 1.371) 1.743 2.572 ( 3.988 -1.108 0.856) 4.227 2.598 ( 4.089 2.938 2.009) 5.421 2.709 ( -4.893 -0.737 1.993) 5.335 2.757 ( -3.480 -1.130 3.992) 5.415 2.966 ( 1.027 -0.379 -1.691) 2.014 3.146 ( 0.861 0.637 5.551) 5.653 3.215 ( -0.502 -0.517 -28.964) 28.973 3.891 ( -0.267 -0.075 -2.771) 2.784 3.952 ( -0.094 -0.145 -0.254) 0.308 4.367 ( 0.264 -0.181 25.213) 25.215 6.036 ( -0.164 0.122 -7.868) 7.871 6.276 ( -0.059 -0.044 4.226) 4.227 9.594 ( 0.207 0.097 -5.117) 5.122 9.644 ( 0.399 -0.119 -3.361) 3.386 11.169 ( -2.640 -1.890 -17.171) 17.475 11.408 ( 0.835 -0.270 -10.292) 10.330 11.700 ( 0.604 0.675 4.088) 4.187 11.746 ( -1.487 1.038 13.225) 13.349 ======================= Grid point 79 (60/92) ======================= q-point: (-0.16 0.16 -0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -5.977 -0.941 -0.000) 6.050 1.118 ( 5.726 4.203 0.000) 7.103 1.296 ( -7.251 -9.009 -0.000) 11.565 1.480 ( -6.155 1.855 0.000) 6.428 1.514 ( 4.566 0.439 0.000) 4.587 1.531 ( -1.254 1.016 0.000) 1.614 1.583 ( -0.851 4.361 0.000) 4.443 1.760 ( 1.389 -4.642 -0.000) 4.845 1.972 ( 4.706 0.037 0.000) 4.706 2.038 ( 3.419 0.468 0.000) 3.451 2.199 ( 1.636 -0.705 -0.000) 1.782 2.318 ( 1.536 -4.229 -0.000) 4.499 2.422 ( -1.341 0.037 -0.000) 1.341 2.595 ( -0.543 0.553 0.000) 0.775 2.752 ( 0.065 3.259 0.000) 3.260 2.825 ( -0.753 1.656 0.000) 1.819 2.905 ( 1.031 0.733 0.000) 1.265 3.070 ( -2.699 -0.491 -0.000) 2.744 3.482 ( -1.110 -0.504 -0.000) 1.219 3.749 ( -0.634 0.012 -0.000) 0.634 3.816 ( -0.805 0.299 0.000) 0.859 5.363 ( 0.508 0.281 0.000) 0.580 5.539 ( 0.354 -0.086 -0.000) 0.364 6.401 ( -0.035 0.071 0.000) 0.079 9.402 ( -0.196 0.039 0.000) 0.200 9.445 ( -0.180 0.043 0.000) 0.185 10.139 ( 0.084 -0.061 -0.000) 0.104 10.918 ( -0.047 -0.190 -0.000) 0.196 11.707 ( 1.805 0.013 0.000) 1.805 12.260 ( 0.830 -0.477 -0.000) 0.958 ======================= Grid point 81 (61/92) ======================= q-point: (-0.16 0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -3.512 0.000 -1.260) 3.731 1.183 ( 4.547 0.000 5.225) 6.927 1.440 ( -1.160 0.000 1.343) 1.775 1.526 ( -1.120 0.000 2.896) 3.105 1.662 ( -5.422 0.000 5.387) 7.643 1.672 ( -3.494 0.000 -1.170) 3.684 1.760 ( 1.758 -0.000 -1.671) 2.425 1.772 ( -0.036 0.000 10.556) 10.556 1.971 ( 3.708 -0.000 -2.771) 4.629 2.056 ( 4.362 0.000 3.898) 5.850 2.219 ( 3.616 -0.000 0.426) 3.641 2.315 ( -1.798 -0.000 -2.047) 2.724 2.552 ( -0.789 -0.000 -2.248) 2.383 2.590 ( 0.342 0.000 3.454) 3.471 2.695 ( 3.609 0.000 14.705) 15.142 2.777 ( 0.591 -0.000 -3.307) 3.359 2.874 ( -3.712 0.000 2.261) 4.347 2.922 ( -0.545 -0.000 -5.365) 5.392 3.314 ( -1.819 -0.000 -8.517) 8.709 3.826 ( -0.347 0.000 3.152) 3.171 3.917 ( -0.271 0.000 2.630) 2.644 4.808 ( -0.198 -0.000 -20.113) 20.114 5.874 ( 0.616 0.000 8.913) 8.934 6.342 ( -0.041 -0.000 -2.743) 2.743 9.492 ( -0.033 0.000 4.813) 4.813 9.553 ( -0.530 0.000 4.875) 4.903 10.738 ( -1.654 0.000 21.163) 21.227 11.201 ( -0.758 0.000 11.104) 11.130 11.744 ( 1.437 -0.000 0.037) 1.437 12.017 ( 2.445 -0.000 -11.222) 11.486 ======================= Grid point 85 (62/92) ======================= q-point: (-0.17 0.29 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -11.766 -2.055 5.097) 12.986 1.139 ( -4.266 2.721 4.435) 6.728 1.242 ( -8.186 -5.210 15.574) 18.350 1.388 ( -3.101 -1.847 1.722) 3.999 1.511 ( 0.950 1.689 -1.887) 2.704 1.585 ( 1.561 3.663 3.249) 5.139 1.725 ( 5.360 0.382 2.816) 6.067 1.774 ( 0.730 -4.662 0.405) 4.736 2.042 ( 1.085 -0.085 -0.233) 1.113 2.094 ( 3.204 -1.181 -1.768) 3.845 2.229 ( 2.214 -3.005 0.570) 3.776 2.359 ( 2.666 -0.829 -1.084) 2.994 2.417 ( -1.796 -0.338 5.047) 5.368 2.558 ( -2.602 0.776 -0.461) 2.755 2.694 ( -2.034 -3.298 0.079) 3.875 2.821 ( -0.566 2.287 -1.163) 2.627 2.930 ( 5.389 5.303 -5.775) 9.514 2.986 ( -1.761 0.384 -2.694) 3.242 3.426 ( -0.320 0.696 -4.701) 4.763 3.768 ( -0.217 0.769 2.587) 2.708 3.843 ( -0.579 0.440 4.350) 4.411 5.160 ( 0.257 0.036 -15.652) 15.654 5.703 ( 0.497 -0.133 9.733) 9.746 6.385 ( 0.030 0.087 -1.515) 1.517 9.419 ( -0.215 0.092 2.312) 2.324 9.466 ( -0.489 0.116 2.674) 2.721 10.358 ( 1.727 2.149 19.679) 19.872 10.992 ( -0.670 -0.434 7.434) 7.477 11.768 ( 2.687 -0.511 0.526) 2.785 12.214 ( 1.048 -1.238 -5.965) 6.182 ======================= Grid point 86 (63/92) ======================= q-point: ( 0.83 -0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -4.329 0.000 5.296) 6.840 1.319 ( 0.277 0.000 4.852) 4.860 1.446 ( -1.360 0.000 1.277) 1.866 1.471 ( -6.112 0.000 0.475) 6.130 1.551 ( -2.498 -0.000 -3.110) 3.989 1.677 ( -3.196 0.000 3.577) 4.796 1.803 ( -1.215 -0.000 -2.402) 2.692 1.835 ( 4.574 -0.000 -1.531) 4.824 1.984 ( 3.417 -0.000 -1.088) 3.586 2.201 ( 2.006 0.000 2.829) 3.468 2.262 ( 0.708 -0.000 -2.103) 2.219 2.298 ( 3.499 -0.000 -0.611) 3.552 2.492 ( 0.672 -0.000 -0.372) 0.768 2.568 ( -0.242 -0.000 -2.870) 2.881 2.751 ( -1.157 0.000 -0.371) 1.215 2.856 ( 2.773 -0.000 -2.739) 3.897 2.880 ( -1.324 0.000 4.303) 4.502 3.132 ( -0.607 -0.000 -7.181) 7.206 3.228 ( 0.250 0.000 29.962) 29.964 3.896 ( 0.589 0.000 3.319) 3.371 3.942 ( -0.086 0.000 0.461) 0.469 4.347 ( -0.860 -0.000 -25.931) 25.945 6.049 ( 0.466 0.000 7.639) 7.653 6.275 ( 0.068 -0.000 -4.191) 4.192 9.593 ( -0.262 0.000 5.068) 5.075 9.622 ( -1.132 0.000 3.279) 3.469 11.129 ( 2.167 0.000 17.400) 17.535 11.372 ( -2.301 0.000 9.196) 9.479 11.714 ( -0.279 -0.000 -5.242) 5.250 11.871 ( 5.277 -0.000 -10.559) 11.805 ======================= Grid point 88 (64/92) ======================= q-point: (-0.18 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -4.929 -0.000 -6.065) 7.816 1.250 ( -3.994 -0.000 -7.893) 8.846 1.421 ( -0.786 -0.000 -0.566) 0.968 1.472 ( 0.156 0.000 5.543) 5.545 1.499 ( -1.398 0.000 0.349) 1.441 1.725 ( -0.224 0.000 4.665) 4.670 1.785 ( 0.739 0.000 3.061) 3.149 1.837 ( 1.057 -0.000 -2.584) 2.792 1.970 ( -1.652 -0.000 -1.902) 2.519 2.212 ( -1.523 -0.000 -2.849) 3.230 2.228 ( 0.266 -0.000 -1.438) 1.462 2.382 ( 4.323 -0.000 -0.228) 4.329 2.554 ( 3.001 -0.000 -1.177) 3.224 2.561 ( 3.416 0.000 1.901) 3.909 2.714 ( -3.504 0.000 1.697) 3.893 2.888 ( 2.781 -0.000 -0.727) 2.874 2.991 ( 0.195 0.000 7.819) 7.822 3.001 ( -1.007 -0.000 -4.662) 4.770 3.773 ( -0.822 -0.000 -29.970) 29.982 3.816 ( -0.457 0.000 29.550) 29.554 3.941 ( 0.242 -0.000 -0.653) 0.696 3.959 ( 0.337 0.000 1.695) 1.728 6.178 ( 0.151 -0.000 -6.041) 6.042 6.187 ( 0.173 0.000 5.821) 5.824 9.626 ( -0.757 -0.000 -0.961) 1.223 9.651 ( -0.479 0.000 1.043) 1.148 11.470 ( 0.733 0.000 10.735) 10.760 11.493 ( -0.737 0.000 10.286) 10.312 11.539 ( -1.099 -0.000 -9.970) 10.030 11.803 ( 5.400 -0.000 -8.290) 9.894 ======================= Grid point 90 (65/92) ======================= q-point: (-0.18 0.18 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -12.977 -4.904 -0.000) 13.873 0.678 ( -15.726 -7.851 -0.000) 17.577 1.088 ( -1.259 -7.040 -0.000) 7.152 1.215 ( -4.464 -5.619 -0.000) 7.177 1.526 ( -0.547 3.795 0.000) 3.835 1.671 ( -0.004 2.064 0.000) 2.064 1.684 ( -0.373 2.419 0.000) 2.448 1.893 ( 8.348 2.000 0.000) 8.585 2.017 ( 1.669 -5.290 -0.000) 5.547 2.175 ( 2.153 -3.490 -0.000) 4.101 2.178 ( -0.719 -3.661 -0.000) 3.731 2.298 ( -4.064 -0.203 -0.000) 4.069 2.344 ( -1.640 0.984 0.000) 1.913 2.562 ( 1.266 -0.745 -0.000) 1.469 2.653 ( 1.531 0.453 0.000) 1.597 2.826 ( -0.891 0.609 0.000) 1.079 2.971 ( -3.837 0.452 0.000) 3.863 3.299 ( 6.566 7.224 0.000) 9.762 3.504 ( 0.279 2.741 0.000) 2.755 3.750 ( -0.059 1.127 0.000) 1.129 3.768 ( -1.208 0.684 0.000) 1.388 5.380 ( -0.272 0.229 0.000) 0.356 5.549 ( 0.270 -0.478 -0.000) 0.549 6.402 ( 0.023 0.066 0.000) 0.070 9.397 ( -0.130 0.304 0.000) 0.330 9.436 ( -0.219 0.154 0.000) 0.268 10.134 ( -0.096 -0.344 -0.000) 0.358 10.889 ( -0.963 -0.826 -0.000) 1.269 11.817 ( 3.407 -0.970 -0.000) 3.542 12.249 ( -0.082 -1.986 -0.000) 1.988 ======================= Grid point 91 (66/92) ======================= q-point: (-0.18 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -4.797 -0.856 8.411) 9.721 1.208 ( -1.206 3.143 7.546) 8.263 1.283 ( -2.697 -5.167 1.324) 5.977 1.442 ( -3.152 0.021 5.932) 6.717 1.509 ( 0.102 1.467 -0.358) 1.513 1.619 ( -2.168 2.793 0.407) 3.559 1.812 ( 2.056 -9.681 0.959) 9.944 1.883 ( 1.133 1.179 2.318) 2.837 2.058 ( -0.033 -0.333 1.391) 1.431 2.071 ( 0.120 -0.824 0.218) 0.861 2.326 ( 3.943 0.186 1.881) 4.373 2.397 ( 2.206 0.745 0.239) 2.340 2.475 ( -1.369 -0.135 -1.059) 1.736 2.523 ( -2.563 -4.136 4.017) 6.310 2.732 ( -1.037 3.908 5.619) 6.923 2.813 ( 0.330 -0.729 5.662) 5.718 2.891 ( 2.225 3.257 -4.091) 5.683 2.929 ( 0.162 -0.554 -1.397) 1.512 3.292 ( -0.082 1.194 -7.929) 8.019 3.836 ( 0.283 0.487 3.945) 3.985 3.919 ( 0.146 0.726 2.702) 2.801 4.802 ( -0.137 0.158 -21.088) 21.089 5.892 ( 0.223 -0.281 8.842) 8.849 6.345 ( 0.066 0.110 -2.718) 2.721 9.486 ( -0.154 -0.090 4.732) 4.735 9.524 ( -0.679 0.253 4.265) 4.327 10.862 ( 3.437 6.958 22.384) 23.691 11.146 ( -1.210 -0.458 9.553) 9.640 11.786 ( 0.830 -1.169 -2.951) 3.281 12.098 ( 1.705 -2.328 -8.041) 8.543 ======================= Grid point 92 (67/92) ======================= q-point: (-0.19 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -0.000 2.307 7.305) 7.661 1.286 ( -0.000 -1.768 0.739) 1.916 1.347 ( -0.000 2.277 6.597) 6.979 1.459 ( 0.000 1.197 -1.965) 2.301 1.469 ( -0.000 -1.191 -0.114) 1.197 1.613 ( -0.000 -1.088 2.790) 2.995 1.817 ( 0.000 2.431 -3.830) 4.537 1.840 ( -0.000 -8.476 -3.717) 9.256 2.008 ( 0.000 1.622 -2.342) 2.849 2.163 ( -0.000 -4.820 2.482) 5.422 2.358 ( 0.000 8.301 -3.098) 8.860 2.432 ( -0.000 0.324 1.720) 1.750 2.503 ( -0.000 -4.114 1.262) 4.303 2.541 ( -0.000 -5.562 2.815) 6.234 2.730 ( 0.000 7.446 -0.198) 7.449 2.888 ( -0.000 0.911 2.605) 2.759 2.915 ( -0.000 -1.461 -0.689) 1.615 3.131 ( 0.000 0.813 -8.097) 8.137 3.216 ( -0.000 -0.964 28.062) 28.078 3.913 ( -0.000 0.043 3.157) 3.158 3.950 ( 0.000 0.648 0.580) 0.870 4.331 ( 0.000 0.471 -26.508) 26.512 6.056 ( -0.000 -0.224 7.564) 7.568 6.279 ( 0.000 0.117 -4.123) 4.124 9.582 ( -0.000 -0.332 4.665) 4.677 9.595 ( -0.000 0.382 3.266) 3.289 11.276 ( 0.000 6.971 16.017) 17.469 11.311 ( -0.000 0.055 8.656) 8.656 11.689 ( 0.000 -1.255 -7.098) 7.208 11.965 ( -0.000 -3.787 -7.893) 8.755 ======================= Grid point 93 (68/92) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 -0.000 -15.841) 15.841 0.985 ( 0.000 -0.000 -13.509) 13.509 1.411 ( -0.000 0.000 1.143) 1.143 1.509 ( -0.000 0.000 2.225) 2.225 1.586 ( -0.000 0.000 5.034) 5.034 1.715 ( 0.000 -0.000 -4.488) 4.488 1.878 ( 0.000 -0.000 -7.289) 7.289 1.899 ( -0.000 0.000 5.110) 5.110 1.905 ( -0.000 0.000 7.442) 7.442 2.111 ( 0.000 -0.000 -4.377) 4.377 2.192 ( 0.000 -0.000 -2.756) 2.756 2.379 ( 0.000 -0.000 -3.690) 3.690 2.574 ( 0.000 -0.000 -1.362) 1.362 2.682 ( -0.000 0.000 1.461) 1.461 2.684 ( -0.000 0.000 3.391) 3.391 2.867 ( 0.000 -0.000 -3.628) 3.628 2.965 ( -0.000 0.000 2.041) 2.041 3.173 ( -0.000 0.000 9.901) 9.901 3.198 ( 0.000 -0.000 -26.013) 26.013 3.920 ( 0.000 -0.000 -1.956) 1.956 3.962 ( 0.000 -0.000 -1.537) 1.537 4.356 ( -0.000 0.000 25.624) 25.624 6.044 ( 0.000 -0.000 -7.763) 7.763 6.285 ( -0.000 0.000 4.079) 4.079 9.564 ( 0.000 -0.000 -4.217) 4.217 9.617 ( 0.000 -0.000 -3.518) 3.518 11.317 ( 0.000 -0.000 -11.126) 11.126 11.593 ( -0.000 0.000 5.928) 5.928 11.709 ( 0.000 -0.000 -8.121) 8.121 11.750 ( -0.000 0.000 12.129) 12.129 ======================= Grid point 95 (69/92) ======================= q-point: (-0.19 0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.000 -7.714 9.375) 12.141 0.864 ( -0.000 -4.314 31.579) 31.872 1.104 ( -0.000 -20.830 1.972) 20.923 1.179 ( 0.000 9.988 5.314) 11.314 1.570 ( -0.000 -1.066 1.440) 1.792 1.640 ( 0.000 3.197 -3.304) 4.598 1.651 ( 0.000 2.758 -0.750) 2.858 1.979 ( -0.000 -2.849 -1.135) 3.067 1.993 ( 0.000 3.202 -0.564) 3.251 2.174 ( 0.000 0.270 -3.756) 3.766 2.229 ( -0.000 -8.556 2.324) 8.866 2.286 ( -0.000 -1.839 6.858) 7.100 2.374 ( 0.000 1.627 3.413) 3.781 2.579 ( 0.000 2.596 -0.168) 2.601 2.678 ( -0.000 0.369 0.968) 1.036 2.817 ( 0.000 1.986 -1.323) 2.386 2.902 ( -0.000 -3.240 -0.397) 3.264 3.162 ( 0.000 3.852 -12.470) 13.052 3.454 ( 0.000 1.887 -4.999) 5.343 3.784 ( 0.000 1.318 2.746) 3.046 3.856 ( -0.000 0.554 5.407) 5.435 5.164 ( 0.000 0.027 -15.668) 15.668 5.704 ( -0.000 -0.389 9.749) 9.757 6.388 ( 0.000 0.099 -1.429) 1.433 9.416 ( -0.000 0.189 2.158) 2.166 9.456 ( -0.000 0.236 2.323) 2.335 10.582 ( 0.000 14.045 32.206) 35.136 10.949 ( -0.000 -1.338 6.861) 6.990 11.829 ( -0.000 -1.101 -2.510) 2.741 12.195 ( -0.000 -2.523 -5.210) 5.789 ======================= Grid point 104 (70/92) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 14.658 -0.000 0.000) 14.658 0.945 ( 10.551 -0.000 0.000) 10.551 1.431 ( 10.385 -0.000 0.000) 10.385 1.493 ( -1.372 0.000 -0.000) 1.372 1.562 ( -2.047 0.000 -0.000) 2.047 1.567 ( -8.291 0.000 -0.000) 8.291 1.628 ( -7.887 0.000 -0.000) 7.887 1.799 ( -0.118 0.000 -0.000) 0.118 1.888 ( 1.612 -0.000 0.000) 1.612 1.908 ( 4.933 -0.000 0.000) 4.933 2.158 ( 2.467 -0.000 0.000) 2.467 2.388 ( -1.895 0.000 -0.000) 1.895 2.425 ( 1.115 -0.000 0.000) 1.115 2.542 ( 3.933 -0.000 0.000) 3.933 2.657 ( -0.210 0.000 -0.000) 0.210 2.884 ( -0.941 0.000 -0.000) 0.941 2.946 ( -4.856 0.000 -0.000) 4.856 3.137 ( -2.590 0.000 -0.000) 2.590 3.548 ( -4.025 0.000 -0.000) 4.025 3.767 ( -0.858 0.000 -0.000) 0.858 3.816 ( 0.532 -0.000 0.000) 0.532 5.352 ( 0.049 -0.000 0.000) 0.049 5.534 ( 0.120 -0.000 0.000) 0.120 6.401 ( -0.086 0.000 -0.000) 0.086 9.405 ( -0.096 0.000 -0.000) 0.096 9.446 ( 0.031 -0.000 0.000) 0.031 10.136 ( 0.248 -0.000 0.000) 0.248 10.917 ( 0.251 -0.000 0.000) 0.251 11.687 ( -0.042 0.000 -0.000) 0.042 12.241 ( 1.220 -0.000 0.000) 1.220 ======================= Grid point 106 (71/92) ======================= q-point: (-0.21 -0.29 0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 2.235 -4.714 1.422) 5.407 1.391 ( 2.235 4.714 -1.422) 5.407 1.435 ( -0.500 -1.512 -4.853) 5.107 1.435 ( -0.500 1.512 4.853) 5.107 1.608 ( 1.301 1.066 -6.211) 6.435 1.608 ( 1.301 -1.066 6.211) 6.435 1.830 ( 2.602 -0.765 -1.832) 3.273 1.830 ( 2.602 0.765 1.832) 3.273 2.039 ( -3.820 -2.936 -3.541) 5.979 2.039 ( -3.820 2.936 3.541) 5.979 2.229 ( -1.494 -1.182 -1.695) 2.550 2.229 ( -1.494 1.182 1.695) 2.550 2.569 ( 4.521 -3.592 -0.460) 5.792 2.569 ( 4.521 3.592 0.460) 5.792 2.702 ( -4.845 -2.261 -0.679) 5.389 2.702 ( -4.845 2.261 0.679) 5.389 3.026 ( 0.557 -0.229 -4.560) 4.600 3.026 ( 0.557 0.229 4.560) 4.600 3.822 ( 0.568 0.237 -29.794) 29.801 3.822 ( 0.568 -0.237 29.794) 29.801 3.937 ( -0.348 0.107 -1.591) 1.632 3.937 ( -0.348 -0.107 1.591) 1.632 6.175 ( -0.104 0.068 -6.155) 6.157 6.175 ( -0.104 -0.068 6.155) 6.157 9.665 ( 0.336 0.127 -1.478) 1.521 9.665 ( 0.336 -0.127 1.478) 1.521 11.473 ( -1.849 -1.560 -14.223) 14.427 11.473 ( -1.849 1.560 14.223) 14.427 11.587 ( 0.643 -0.427 -7.599) 7.638 11.587 ( 0.643 0.427 7.599) 7.638 ======================= Grid point 111 (72/92) ======================= q-point: (-0.22 0.35 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 6.029 -0.000 2.679) 6.597 1.219 ( -11.707 0.000 -0.173) 11.708 1.346 ( 6.973 0.000 11.071) 13.084 1.482 ( -3.037 0.000 1.352) 3.324 1.486 ( -2.163 0.000 5.215) 5.646 1.562 ( -4.735 0.000 4.112) 6.272 1.645 ( -2.102 0.000 4.460) 4.930 1.796 ( 0.988 -0.000 -1.254) 1.596 1.997 ( 5.109 -0.000 1.976) 5.478 2.009 ( 5.909 -0.000 -1.518) 6.101 2.212 ( 2.505 -0.000 0.413) 2.539 2.351 ( -0.752 -0.000 -1.438) 1.622 2.442 ( -0.187 0.000 3.276) 3.281 2.586 ( 0.642 -0.000 -1.092) 1.267 2.672 ( 3.635 -0.000 -1.638) 3.987 2.833 ( -4.637 0.000 1.222) 4.795 2.856 ( 0.100 -0.000 -3.600) 3.602 3.025 ( -2.129 -0.000 -4.628) 5.094 3.446 ( -2.103 -0.000 -4.497) 4.964 3.772 ( -0.836 0.000 2.125) 2.283 3.852 ( -0.477 0.000 3.405) 3.438 5.154 ( 0.225 -0.000 -15.227) 15.228 5.691 ( 0.646 0.000 9.710) 9.731 6.384 ( -0.043 -0.000 -1.530) 1.531 9.422 ( -0.174 0.000 2.234) 2.240 9.473 ( -0.315 0.000 2.929) 2.946 10.334 ( -0.756 0.000 17.856) 17.872 11.004 ( -0.184 0.000 8.009) 8.011 11.724 ( 1.864 0.000 1.465) 2.371 12.198 ( 1.491 -0.000 -6.693) 6.857 ======================= Grid point 116 (73/92) ======================= q-point: (-0.23 0.23 -0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -12.841 -2.222 -0.000) 13.032 1.083 ( -10.285 -2.091 -0.000) 10.495 1.109 ( -9.384 1.131 0.000) 9.452 1.416 ( 1.059 -4.267 -0.000) 4.397 1.494 ( -1.726 2.060 0.000) 2.687 1.596 ( 1.142 4.062 0.000) 4.219 1.681 ( 9.736 1.082 0.000) 9.796 1.767 ( -0.284 -6.619 -0.000) 6.625 2.046 ( 2.313 0.634 0.000) 2.398 2.109 ( 3.993 -3.090 -0.000) 5.050 2.227 ( 1.151 -1.872 -0.000) 2.198 2.372 ( 2.835 -1.473 -0.000) 3.195 2.373 ( -3.489 0.200 -0.000) 3.495 2.557 ( -3.513 1.250 0.000) 3.729 2.695 ( -1.622 -3.417 -0.000) 3.782 2.838 ( -0.304 1.538 0.000) 1.567 3.002 ( 7.071 7.537 0.000) 10.335 3.016 ( -2.574 0.400 0.000) 2.605 3.472 ( 0.027 0.392 0.000) 0.393 3.737 ( -0.532 0.535 0.000) 0.755 3.790 ( -1.634 0.349 0.000) 1.671 5.373 ( 0.386 0.262 0.000) 0.466 5.548 ( 0.498 -0.233 -0.000) 0.550 6.401 ( 0.016 0.082 0.000) 0.084 9.397 ( -0.265 0.139 0.000) 0.299 9.440 ( -0.318 0.085 0.000) 0.329 10.140 ( -0.010 -0.168 -0.000) 0.169 10.914 ( -0.364 -0.428 -0.000) 0.562 11.760 ( 3.375 -0.343 -0.000) 3.392 12.275 ( 0.564 -1.071 -0.000) 1.210 ======================= Grid point 117 (74/92) ======================= q-point: (-0.23 0.48 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -6.967 0.000 3.376) 7.742 1.211 ( -0.832 0.000 5.559) 5.621 1.426 ( -6.587 0.000 2.684) 7.113 1.444 ( 0.988 -0.000 -1.146) 1.513 1.578 ( -5.542 0.000 2.946) 6.277 1.617 ( -0.957 0.000 3.163) 3.305 1.802 ( 2.436 0.000 4.939) 5.507 1.842 ( 5.720 -0.000 0.258) 5.726 2.038 ( 2.776 -0.000 -3.697) 4.623 2.089 ( -0.455 0.000 6.265) 6.281 2.296 ( 3.849 -0.000 1.164) 4.022 2.306 ( 0.409 -0.000 -2.378) 2.413 2.527 ( -1.011 -0.000 -2.779) 2.957 2.578 ( -1.171 0.000 6.024) 6.137 2.764 ( -4.069 0.000 0.282) 4.079 2.771 ( 3.679 0.000 9.528) 10.213 2.829 ( 0.911 -0.000 -0.199) 0.932 2.920 ( 0.378 -0.000 -3.285) 3.307 3.289 ( -0.725 -0.000 -8.005) 8.038 3.825 ( 0.231 0.000 3.683) 3.690 3.912 ( -0.167 0.000 2.737) 2.743 4.804 ( -0.209 -0.000 -20.681) 20.682 5.887 ( 0.565 0.000 8.819) 8.837 6.342 ( 0.042 -0.000 -2.734) 2.735 9.490 ( -0.162 0.000 4.872) 4.874 9.538 ( -0.903 0.000 4.570) 4.658 10.747 ( 2.082 0.000 21.318) 21.419 11.178 ( -1.408 0.000 10.233) 10.329 11.773 ( 1.422 -0.000 -1.096) 1.795 12.072 ( 2.839 -0.000 -9.515) 9.930 ======================= Grid point 122 (75/92) ======================= q-point: (-0.24 0.37 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -7.337 -2.966 6.927) 10.517 1.026 ( -8.632 -2.625 23.383) 25.063 1.075 ( -4.234 4.075 9.209) 10.924 1.344 ( -1.458 -3.632 -4.238) 5.768 1.541 ( 1.534 1.150 0.410) 1.961 1.592 ( -0.638 3.827 0.620) 3.929 1.765 ( 0.267 -12.080 1.042) 12.128 1.864 ( 6.048 1.469 0.243) 6.228 2.047 ( -0.744 -0.777 -1.923) 2.204 2.138 ( 1.221 0.656 -3.361) 3.636 2.277 ( 2.379 -2.243 2.655) 4.212 2.362 ( -1.901 -1.651 5.522) 6.069 2.411 ( 1.004 -0.589 1.411) 1.829 2.498 ( -2.984 3.359 0.465) 4.517 2.687 ( 0.836 -2.055 -0.746) 2.340 2.811 ( -0.266 -1.093 -1.613) 1.966 2.955 ( -1.373 0.082 -1.059) 1.736 3.022 ( 3.410 6.804 -8.106) 11.119 3.424 ( 0.060 1.094 -5.085) 5.202 3.764 ( -0.147 0.900 3.027) 3.161 3.836 ( -0.145 0.966 5.561) 5.646 5.163 ( 0.057 0.043 -15.775) 15.775 5.709 ( 0.133 -0.224 9.738) 9.741 6.386 ( 0.050 0.080 -1.492) 1.495 9.415 ( -0.155 0.130 2.371) 2.380 9.456 ( -0.383 0.157 2.363) 2.399 10.397 ( 1.868 4.052 22.492) 22.930 10.978 ( -0.651 -0.741 6.890) 6.960 11.820 ( 2.246 -0.640 -0.816) 2.473 12.231 ( 0.583 -1.643 -5.032) 5.325 ======================= Grid point 123 (76/92) ======================= q-point: ( 0.76 -0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -3.380 0.000 4.978) 6.017 1.314 ( -0.831 0.000 3.120) 3.228 1.363 ( -3.741 0.000 3.838) 5.360 1.436 ( 0.303 -0.000 -0.882) 0.933 1.508 ( -2.083 0.000 -0.976) 2.300 1.631 ( -1.643 0.000 3.277) 3.666 1.791 ( -0.068 -0.000 -3.055) 3.056 1.915 ( 3.576 -0.000 -3.963) 5.338 2.014 ( -0.330 -0.000 -2.586) 2.607 2.214 ( -0.017 0.000 3.795) 3.795 2.262 ( -0.773 -0.000 -2.353) 2.476 2.377 ( 4.177 -0.000 0.456) 4.202 2.531 ( 2.757 -0.000 1.126) 2.978 2.582 ( 1.367 -0.000 -1.665) 2.154 2.689 ( -4.517 0.000 1.051) 4.638 2.875 ( 0.274 0.000 3.738) 3.748 2.906 ( 1.880 -0.000 -1.148) 2.203 3.123 ( -0.133 -0.000 -6.638) 6.639 3.230 ( -0.157 0.000 27.853) 27.854 3.907 ( 0.493 0.000 3.428) 3.463 3.942 ( 0.044 0.000 0.572) 0.574 4.332 ( -0.575 -0.000 -26.489) 26.495 6.056 ( 0.248 0.000 7.540) 7.544 6.277 ( 0.081 -0.000 -4.146) 4.147 9.588 ( -0.255 0.000 4.852) 4.859 9.601 ( -0.876 0.000 3.240) 3.356 11.181 ( 2.553 0.000 17.032) 17.222 11.329 ( -1.774 0.000 8.558) 8.740 11.705 ( -0.424 -0.000 -6.699) 6.713 11.963 ( 3.655 -0.000 -8.172) 8.952 ======================= Grid point 125 (77/92) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 -0.000 -7.046) 7.046 1.206 ( 0.000 -0.000 -8.478) 8.478 1.416 ( 0.000 -0.000 -1.348) 1.348 1.475 ( -0.000 0.000 6.335) 6.335 1.482 ( -0.000 0.000 0.568) 0.568 1.722 ( -0.000 0.000 6.272) 6.272 1.796 ( -0.000 0.000 3.818) 3.818 1.850 ( 0.000 -0.000 -4.747) 4.747 1.950 ( 0.000 -0.000 -2.040) 2.040 2.184 ( 0.000 -0.000 -3.183) 3.183 2.237 ( 0.000 -0.000 -1.442) 1.442 2.431 ( 0.000 -0.000 -1.280) 1.280 2.590 ( 0.000 -0.000 -0.411) 0.411 2.625 ( -0.000 0.000 2.311) 2.311 2.646 ( -0.000 0.000 2.164) 2.164 2.916 ( 0.000 -0.000 -0.393) 0.393 2.989 ( 0.000 -0.000 -5.347) 5.347 2.993 ( -0.000 0.000 7.947) 7.947 3.765 ( 0.000 -0.000 -29.930) 29.930 3.811 ( -0.000 0.000 29.699) 29.699 3.943 ( 0.000 -0.000 -0.500) 0.500 3.962 ( -0.000 0.000 1.411) 1.411 6.179 ( 0.000 -0.000 -5.982) 5.982 6.189 ( -0.000 0.000 5.782) 5.782 9.618 ( 0.000 -0.000 -0.833) 0.833 9.645 ( -0.000 0.000 0.921) 0.921 11.462 ( -0.000 0.000 7.281) 7.281 11.501 ( -0.000 0.000 13.397) 13.397 11.527 ( 0.000 -0.000 -10.105) 10.105 11.860 ( 0.000 -0.000 -7.320) 7.320 ======================= Grid point 127 (78/92) ======================= q-point: (-0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( -0.000 -7.248 -0.000) 7.248 0.477 ( -0.000 -10.505 -0.000) 10.505 1.123 ( 0.000 10.881 0.000) 10.881 1.127 ( -0.000 -26.751 -0.000) 26.751 1.521 ( 0.000 4.178 0.000) 4.178 1.675 ( 0.000 2.014 0.000) 2.014 1.675 ( 0.000 3.597 0.000) 3.597 1.997 ( 0.000 2.462 0.000) 2.462 2.045 ( -0.000 -3.681 -0.000) 3.681 2.157 ( -0.000 -3.233 -0.000) 3.233 2.184 ( -0.000 -7.840 -0.000) 7.840 2.251 ( -0.000 -1.471 -0.000) 1.471 2.322 ( 0.000 2.617 0.000) 2.617 2.581 ( 0.000 0.540 0.000) 0.540 2.676 ( 0.000 0.789 0.000) 0.789 2.834 ( 0.000 2.140 0.000) 2.140 2.905 ( -0.000 -3.107 -0.000) 3.107 3.373 ( 0.000 9.292 0.000) 9.292 3.504 ( 0.000 1.642 0.000) 1.642 3.749 ( 0.000 0.275 0.000) 0.275 3.755 ( 0.000 1.731 0.000) 1.731 5.374 ( 0.000 0.133 0.000) 0.133 5.552 ( -0.000 -0.527 -0.000) 0.527 6.403 ( 0.000 0.064 0.000) 0.064 9.396 ( 0.000 0.337 0.000) 0.337 9.434 ( 0.000 0.171 0.000) 0.171 10.132 ( -0.000 -0.383 -0.000) 0.383 10.877 ( -0.000 -1.448 -0.000) 1.448 11.857 ( -0.000 -0.108 -0.000) 0.108 12.248 ( -0.000 -2.161 -0.000) 2.161 ======================= Grid point 128 (79/92) ======================= q-point: (-0.25 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 -1.420 9.793) 9.896 1.196 ( -0.000 3.823 8.404) 9.233 1.256 ( -0.000 -4.824 0.744) 4.881 1.403 ( -0.000 0.228 10.414) 10.416 1.516 ( 0.000 2.123 -3.462) 4.061 1.594 ( -0.000 1.872 0.395) 1.913 1.832 ( -0.000 -13.877 4.674) 14.643 1.895 ( -0.000 2.851 -3.426) 4.457 2.058 ( 0.000 -1.904 5.779) 6.085 2.070 ( -0.000 1.071 -3.860) 4.006 2.378 ( -0.000 -0.306 3.531) 3.544 2.416 ( -0.000 7.371 -2.056) 7.652 2.469 ( -0.000 -4.570 2.854) 5.388 2.483 ( -0.000 -5.276 3.070) 6.104 2.719 ( -0.000 5.892 2.634) 6.454 2.819 ( 0.000 -1.885 7.343) 7.582 2.914 ( -0.000 3.565 -4.374) 5.642 2.930 ( -0.000 -1.125 -0.707) 1.329 3.291 ( -0.000 1.210 -7.935) 8.027 3.839 ( -0.000 0.495 4.136) 4.165 3.921 ( -0.000 0.776 2.630) 2.742 4.800 ( -0.000 0.168 -21.274) 21.274 5.894 ( -0.000 -0.278 8.909) 8.914 6.345 ( -0.000 0.111 -2.712) 2.715 9.484 ( 0.000 -0.107 4.696) 4.697 9.517 ( -0.000 0.276 4.114) 4.124 10.899 ( -0.000 8.242 22.643) 24.097 11.133 ( 0.000 -0.621 9.208) 9.229 11.795 ( -0.000 -1.243 -3.770) 3.969 12.116 ( -0.000 -2.548 -7.270) 7.704 ======================= Grid point 141 (80/92) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -4.965 0.000 -0.000) 4.965 1.078 ( 6.365 -0.000 0.000) 6.365 1.402 ( -9.830 0.000 -0.000) 9.830 1.471 ( -5.426 0.000 -0.000) 5.426 1.511 ( 1.553 -0.000 0.000) 1.553 1.513 ( 4.301 -0.000 0.000) 4.301 1.518 ( -2.329 0.000 -0.000) 2.329 1.806 ( 0.751 -0.000 0.000) 0.751 1.978 ( 5.404 -0.000 0.000) 5.404 2.028 ( 6.462 -0.000 0.000) 6.462 2.206 ( 2.267 -0.000 0.000) 2.267 2.367 ( -0.154 0.000 -0.000) 0.154 2.422 ( -1.404 0.000 -0.000) 1.404 2.596 ( 0.727 -0.000 0.000) 0.727 2.691 ( 3.664 -0.000 0.000) 3.664 2.819 ( -4.497 0.000 -0.000) 4.497 2.900 ( -0.039 0.000 -0.000) 0.039 3.077 ( -3.377 0.000 -0.000) 3.377 3.489 ( -1.872 0.000 -0.000) 1.872 3.750 ( -0.920 0.000 -0.000) 0.920 3.813 ( -0.823 0.000 -0.000) 0.823 5.360 ( 0.589 -0.000 0.000) 0.589 5.540 ( 0.433 -0.000 0.000) 0.433 6.400 ( -0.051 0.000 -0.000) 0.051 9.401 ( -0.248 0.000 -0.000) 0.248 9.444 ( -0.204 0.000 -0.000) 0.204 10.140 ( 0.140 -0.000 0.000) 0.140 10.920 ( 0.032 -0.000 0.000) 0.032 11.706 ( 2.049 -0.000 0.000) 2.049 12.265 ( 1.161 -0.000 0.000) 1.161 ======================= Grid point 149 (81/92) ======================= q-point: (-0.29 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -11.758 0.000 4.426) 12.563 1.110 ( -3.845 0.000 4.377) 5.826 1.290 ( -11.107 0.000 19.880) 22.773 1.412 ( -3.023 -0.000 -1.503) 3.376 1.492 ( 3.177 -0.000 -3.329) 4.602 1.544 ( 0.742 0.000 3.990) 4.059 1.708 ( 6.493 -0.000 2.610) 6.998 1.839 ( 3.725 -0.000 0.046) 3.726 2.046 ( 0.486 -0.000 -0.080) 0.492 2.107 ( 3.629 -0.000 -3.059) 4.747 2.264 ( 2.664 0.000 1.661) 3.139 2.350 ( 0.166 -0.000 -1.880) 1.888 2.421 ( -1.859 0.000 5.499) 5.805 2.562 ( -2.739 0.000 -0.194) 2.746 2.748 ( -3.593 0.000 0.156) 3.596 2.763 ( 5.110 -0.000 -2.299) 5.603 2.883 ( 2.177 -0.000 -3.779) 4.361 2.983 ( -1.876 -0.000 -2.761) 3.338 3.420 ( -0.658 -0.000 -4.896) 4.940 3.761 ( -0.370 0.000 2.641) 2.667 3.839 ( -0.785 0.000 4.215) 4.288 5.159 ( 0.252 -0.000 -15.615) 15.617 5.704 ( 0.557 0.000 9.779) 9.795 6.384 ( 0.030 -0.000 -1.519) 1.520 9.418 ( -0.239 0.000 2.359) 2.371 9.465 ( -0.516 0.000 2.647) 2.697 10.339 ( 0.959 0.000 18.111) 18.137 10.996 ( -0.551 0.000 7.438) 7.459 11.772 ( 2.844 -0.000 0.673) 2.922 12.226 ( 1.307 -0.000 -5.801) 5.947 ======================= Grid point 154 (82/92) ======================= q-point: (-0.30 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -11.212 -3.296 -0.000) 11.687 0.791 ( -14.360 -4.399 -0.000) 15.019 1.003 ( -3.387 4.893 0.000) 5.951 1.447 ( 1.191 -6.553 -0.000) 6.661 1.465 ( -1.076 2.640 0.000) 2.851 1.608 ( 0.121 3.626 0.000) 3.628 1.759 ( -0.350 -11.175 -0.000) 11.180 1.863 ( 8.110 1.251 0.000) 8.206 2.080 ( 1.418 -1.099 -0.000) 1.794 2.176 ( 2.307 0.379 0.000) 2.338 2.238 ( -0.651 -2.764 -0.000) 2.840 2.297 ( -3.379 0.416 0.000) 3.405 2.399 ( -0.145 -3.333 -0.000) 3.336 2.491 ( -2.112 5.739 0.000) 6.115 2.700 ( 1.407 -3.291 -0.000) 3.579 2.832 ( -0.098 -2.149 -0.000) 2.151 2.966 ( -2.255 0.381 0.000) 2.287 3.130 ( 5.078 10.151 0.000) 11.350 3.477 ( 0.288 0.774 0.000) 0.826 3.729 ( -0.256 0.954 0.000) 0.988 3.759 ( -1.330 0.323 0.000) 1.369 5.375 ( -0.201 0.231 0.000) 0.306 5.556 ( 0.349 -0.329 -0.000) 0.480 6.401 ( 0.040 0.061 0.000) 0.073 9.392 ( -0.188 0.211 0.000) 0.283 9.434 ( -0.243 0.112 0.000) 0.268 10.139 ( -0.035 -0.243 -0.000) 0.245 10.905 ( -0.422 -0.796 -0.000) 0.901 11.827 ( 2.918 -0.283 0.000) 2.932 12.282 ( 0.189 -1.413 -0.000) 1.425 ======================= Grid point 155 (83/92) ======================= q-point: ( 0.70 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -4.374 0.000 7.034) 8.283 1.181 ( -1.577 0.000 8.128) 8.280 1.324 ( -3.479 0.000 0.378) 3.499 1.442 ( -2.607 0.000 5.308) 5.913 1.495 ( -1.054 0.000 0.852) 1.355 1.591 ( -1.360 0.000 1.714) 2.188 1.848 ( 1.893 -0.000 -1.057) 2.168 1.957 ( 5.340 -0.000 0.053) 5.340 2.069 ( -1.061 0.000 8.130) 8.199 2.071 ( 0.430 -0.000 -3.442) 3.468 2.307 ( -0.380 -0.000 -2.279) 2.310 2.357 ( 2.103 0.000 1.988) 2.894 2.525 ( 0.696 -0.000 -0.124) 0.707 2.561 ( -0.384 0.000 7.161) 7.171 2.672 ( -4.233 0.000 0.092) 4.234 2.830 ( 2.228 0.000 6.446) 6.821 2.854 ( 1.063 -0.000 -1.657) 1.969 2.931 ( 0.571 -0.000 -1.249) 1.374 3.281 ( -0.152 -0.000 -7.845) 7.846 3.831 ( 0.285 0.000 4.134) 4.144 3.911 ( 0.060 0.000 2.860) 2.861 4.800 ( -0.147 -0.000 -21.192) 21.193 5.895 ( 0.229 0.000 8.849) 8.852 6.344 ( 0.064 -0.000 -2.723) 2.724 9.487 ( -0.138 0.000 4.850) 4.852 9.522 ( -0.702 0.000 4.215) 4.273 10.797 ( 2.415 0.000 22.064) 22.196 11.151 ( -1.129 0.000 9.339) 9.407 11.797 ( 0.927 -0.000 -2.766) 2.918 12.121 ( 1.909 -0.000 -7.605) 7.841 ======================= Grid point 160 (84/92) ======================= q-point: (-0.31 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -0.000 -4.190 6.278) 7.547 0.918 ( -0.000 -2.121 32.947) 33.016 1.041 ( 0.000 5.062 6.585) 8.306 1.329 ( -0.000 -3.717 -5.411) 6.565 1.560 ( 0.000 2.197 3.552) 4.177 1.580 ( 0.000 2.900 -2.665) 3.938 1.767 ( -0.000 -15.109 1.293) 15.165 1.944 ( 0.000 1.967 -1.589) 2.529 2.022 ( -0.000 -1.533 -2.269) 2.738 2.149 ( 0.000 1.619 -3.847) 4.174 2.309 ( -0.000 -0.665 3.103) 3.174 2.335 ( -0.000 -2.791 8.121) 8.587 2.424 ( -0.000 -5.429 2.762) 6.091 2.462 ( 0.000 8.687 -1.141) 8.762 2.700 ( 0.000 -0.179 -1.359) 1.371 2.809 ( -0.000 -2.828 -1.778) 3.340 2.938 ( -0.000 -0.832 -0.151) 0.846 3.057 ( 0.000 7.167 -9.139) 11.614 3.425 ( 0.000 1.156 -5.261) 5.386 3.763 ( -0.000 0.903 3.261) 3.384 3.835 ( -0.000 1.279 6.053) 6.187 5.163 ( 0.000 0.031 -15.725) 15.725 5.710 ( -0.000 -0.279 9.739) 9.743 6.387 ( 0.000 0.073 -1.483) 1.485 9.413 ( -0.000 0.144 2.393) 2.398 9.452 ( -0.000 0.170 2.222) 2.229 10.418 ( -0.000 5.128 23.934) 24.477 10.970 ( -0.000 -0.949 6.655) 6.723 11.844 ( 0.000 -0.568 -1.500) 1.604 12.236 ( 0.000 -1.775 -4.604) 4.934 ======================= Grid point 161 (85/92) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -0.000 0.000 4.609) 4.609 1.296 ( 0.000 -0.000 -0.728) 0.728 1.335 ( -0.000 0.000 8.016) 8.016 1.447 ( 0.000 -0.000 -1.828) 1.828 1.479 ( -0.000 0.000 0.297) 0.297 1.614 ( -0.000 0.000 3.426) 3.426 1.792 ( 0.000 -0.000 -3.064) 3.064 1.965 ( 0.000 -0.000 -5.598) 5.598 1.994 ( 0.000 -0.000 -2.778) 2.778 2.210 ( -0.000 0.000 3.241) 3.241 2.253 ( 0.000 -0.000 -2.026) 2.026 2.428 ( -0.000 0.000 1.519) 1.519 2.597 ( -0.000 0.000 2.831) 2.831 2.598 ( -0.000 0.000 0.323) 0.323 2.599 ( 0.000 -0.000 -0.605) 0.605 2.878 ( -0.000 0.000 3.390) 3.390 2.924 ( 0.000 -0.000 -0.631) 0.631 3.123 ( 0.000 -0.000 -7.774) 7.774 3.226 ( -0.000 0.000 28.150) 28.150 3.913 ( -0.000 0.000 3.446) 3.446 3.943 ( -0.000 0.000 0.592) 0.592 4.326 ( 0.000 -0.000 -26.710) 26.710 6.058 ( -0.000 0.000 7.524) 7.524 6.278 ( 0.000 -0.000 -4.127) 4.127 9.585 ( -0.000 0.000 4.745) 4.745 9.592 ( -0.000 0.000 3.227) 3.227 11.210 ( -0.000 0.000 16.888) 16.888 11.310 ( -0.000 0.000 8.263) 8.263 11.701 ( 0.000 -0.000 -7.300) 7.300 12.001 ( 0.000 -0.000 -7.206) 7.206 ======================= Grid point 181 (86/92) ======================= q-point: (-0.36 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -12.384 0.000 -0.000) 12.384 1.062 ( -5.478 0.000 -0.000) 5.478 1.137 ( -15.695 0.000 -0.000) 15.695 1.462 ( 2.306 -0.000 0.000) 2.306 1.474 ( -2.088 0.000 -0.000) 2.088 1.544 ( 1.662 -0.000 0.000) 1.662 1.671 ( 9.618 -0.000 0.000) 9.618 1.839 ( 2.866 -0.000 0.000) 2.866 2.047 ( 1.942 -0.000 0.000) 1.942 2.142 ( 4.566 -0.000 0.000) 4.566 2.245 ( 1.683 -0.000 0.000) 1.683 2.371 ( 0.101 -0.000 0.000) 0.101 2.371 ( -3.642 0.000 -0.000) 3.642 2.556 ( -4.238 0.000 -0.000) 4.238 2.752 ( -2.085 0.000 -0.000) 2.085 2.790 ( 5.816 -0.000 0.000) 5.816 2.929 ( 2.719 -0.000 0.000) 2.719 3.013 ( -2.883 0.000 -0.000) 2.883 3.470 ( -0.260 0.000 -0.000) 0.260 3.732 ( -0.779 0.000 -0.000) 0.779 3.787 ( -1.629 0.000 -0.000) 1.629 5.371 ( 0.379 -0.000 0.000) 0.379 5.550 ( 0.557 -0.000 0.000) 0.557 6.400 ( 0.023 -0.000 0.000) 0.023 9.395 ( -0.309 0.000 -0.000) 0.309 9.439 ( -0.334 0.000 -0.000) 0.334 10.141 ( 0.035 -0.000 0.000) 0.035 10.918 ( -0.210 0.000 -0.000) 0.210 11.763 ( 3.458 -0.000 0.000) 3.458 12.285 ( 0.787 -0.000 0.000) 0.787 ======================= Grid point 188 (87/92) ======================= q-point: (-0.37 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -6.637 0.000 6.208) 9.088 1.029 ( -3.289 0.000 6.547) 7.327 1.060 ( -10.616 0.000 26.381) 28.436 1.365 ( -1.718 -0.000 -4.205) 4.543 1.538 ( 1.430 -0.000 -2.737) 3.088 1.545 ( -0.534 0.000 3.040) 3.087 1.841 ( 6.329 -0.000 -0.298) 6.336 1.933 ( 5.087 -0.000 1.583) 5.328 2.035 ( -1.589 -0.000 -2.398) 2.877 2.144 ( 0.106 -0.000 -3.594) 3.596 2.305 ( 1.141 0.000 2.775) 3.000 2.347 ( -0.350 -0.000 -1.555) 1.594 2.382 ( -1.666 0.000 8.132) 8.301 2.503 ( -2.442 0.000 2.099) 3.220 2.701 ( -1.199 -0.000 -2.315) 2.607 2.853 ( 3.504 -0.000 -3.587) 5.014 2.925 ( 1.734 -0.000 -4.756) 5.062 2.954 ( -1.020 -0.000 -1.038) 1.455 3.415 ( -0.056 -0.000 -5.270) 5.270 3.756 ( -0.154 0.000 3.235) 3.238 3.826 ( -0.421 0.000 5.354) 5.371 5.162 ( 0.063 -0.000 -15.765) 15.765 5.711 ( 0.181 0.000 9.765) 9.767 6.385 ( 0.058 -0.000 -1.510) 1.512 9.413 ( -0.168 0.000 2.452) 2.458 9.455 ( -0.395 0.000 2.324) 2.357 10.362 ( 1.114 0.000 19.904) 19.936 10.985 ( -0.506 0.000 6.831) 6.850 11.825 ( 2.235 -0.000 -0.527) 2.296 12.246 ( 0.707 -0.000 -4.807) 4.859 ======================= Grid point 193 (88/92) ======================= q-point: (-0.38 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -0.000 -4.253 -0.000) 4.253 0.625 ( -0.000 -5.625 -0.000) 5.625 0.970 ( 0.000 5.719 0.000) 5.719 1.454 ( 0.000 2.831 0.000) 2.831 1.458 ( -0.000 -6.472 -0.000) 6.472 1.608 ( 0.000 3.195 0.000) 3.195 1.756 ( -0.000 -13.682 -0.000) 13.682 1.959 ( 0.000 1.521 0.000) 1.521 2.096 ( -0.000 -1.492 -0.000) 1.492 2.197 ( 0.000 2.538 0.000) 2.538 2.206 ( -0.000 -1.993 -0.000) 1.993 2.272 ( -0.000 -0.813 -0.000) 0.813 2.392 ( -0.000 -6.105 -0.000) 6.105 2.474 ( 0.000 8.659 0.000) 8.659 2.720 ( -0.000 -1.698 -0.000) 1.698 2.832 ( -0.000 -3.903 -0.000) 3.903 2.939 ( -0.000 -0.724 -0.000) 0.724 3.183 ( 0.000 11.147 0.000) 11.147 3.480 ( 0.000 0.917 0.000) 0.917 3.727 ( 0.000 1.219 0.000) 1.219 3.745 ( 0.000 0.198 0.000) 0.198 5.371 ( 0.000 0.099 0.000) 0.099 5.560 ( -0.000 -0.362 -0.000) 0.362 6.402 ( 0.000 0.045 0.000) 0.045 9.390 ( 0.000 0.238 0.000) 0.238 9.431 ( 0.000 0.121 0.000) 0.121 10.139 ( -0.000 -0.269 -0.000) 0.269 10.901 ( -0.000 -1.023 -0.000) 1.023 11.859 ( -0.000 -0.076 -0.000) 0.076 12.283 ( -0.000 -1.522 -0.000) 1.522 ======================= Grid point 194 (89/92) ======================= q-point: ( 0.62 -0.38 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -0.000 0.000 8.194) 8.194 1.164 ( -0.000 0.000 9.145) 9.145 1.290 ( 0.000 -0.000 -0.563) 0.563 1.401 ( -0.000 0.000 11.400) 11.400 1.495 ( 0.000 -0.000 -2.983) 2.983 1.576 ( -0.000 0.000 1.426) 1.426 1.868 ( 0.000 -0.000 -3.781) 3.781 2.028 ( 0.000 -0.000 -0.378) 0.378 2.057 ( -0.000 0.000 9.437) 9.437 2.060 ( 0.000 -0.000 -3.747) 3.747 2.301 ( 0.000 -0.000 -2.430) 2.430 2.378 ( -0.000 0.000 3.332) 3.332 2.538 ( -0.000 0.000 3.107) 3.107 2.559 ( -0.000 0.000 7.704) 7.704 2.623 ( 0.000 -0.000 -2.960) 2.960 2.854 ( -0.000 0.000 5.480) 5.480 2.865 ( 0.000 -0.000 -1.913) 1.913 2.937 ( 0.000 -0.000 -0.557) 0.557 3.280 ( 0.000 -0.000 -7.850) 7.850 3.834 ( -0.000 0.000 4.326) 4.326 3.912 ( -0.000 0.000 2.874) 2.874 4.799 ( 0.000 -0.000 -21.381) 21.381 5.897 ( -0.000 0.000 8.899) 8.899 6.344 ( 0.000 -0.000 -2.721) 2.721 9.485 ( -0.000 0.000 4.829) 4.829 9.514 ( -0.000 0.000 4.058) 4.058 10.824 ( -0.000 0.000 22.448) 22.448 11.139 ( -0.000 0.000 8.963) 8.963 11.806 ( 0.000 -0.000 -3.557) 3.557 12.140 ( 0.000 -0.000 -6.771) 6.771 ======================= Grid point 221 (90/92) ======================= q-point: (-0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -10.629 0.000 -0.000) 10.629 0.831 ( -13.724 0.000 -0.000) 13.724 0.959 ( -3.983 0.000 -0.000) 3.983 1.440 ( -1.251 0.000 -0.000) 1.251 1.489 ( 0.266 -0.000 0.000) 0.266 1.569 ( 0.821 -0.000 0.000) 0.821 1.851 ( 8.001 -0.000 0.000) 8.001 1.915 ( 4.301 -0.000 0.000) 4.301 2.074 ( 0.983 -0.000 0.000) 0.983 2.188 ( -0.101 0.000 -0.000) 0.101 2.271 ( 0.886 -0.000 0.000) 0.886 2.285 ( -4.640 0.000 -0.000) 4.640 2.365 ( -0.450 0.000 -0.000) 0.450 2.476 ( -2.786 0.000 -0.000) 2.786 2.728 ( -0.533 0.000 -0.000) 0.533 2.893 ( 4.075 -0.000 0.000) 4.075 2.967 ( -1.685 0.000 -0.000) 1.685 2.987 ( 2.618 -0.000 0.000) 2.618 3.470 ( 0.156 -0.000 0.000) 0.156 3.720 ( -0.448 0.000 -0.000) 0.448 3.756 ( -1.271 0.000 -0.000) 1.271 5.373 ( -0.121 0.000 -0.000) 0.121 5.560 ( 0.380 -0.000 0.000) 0.380 6.401 ( 0.055 -0.000 0.000) 0.055 9.390 ( -0.214 0.000 -0.000) 0.214 9.433 ( -0.251 0.000 -0.000) 0.251 10.141 ( -0.010 0.000 -0.000) 0.010 10.913 ( -0.252 0.000 -0.000) 0.252 11.829 ( 2.815 -0.000 0.000) 2.815 12.295 ( 0.292 -0.000 0.000) 0.292 ======================= Grid point 228 (91/92) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -0.000 0.000 5.049) 5.049 0.938 ( -0.000 0.000 32.428) 32.428 0.996 ( -0.000 0.000 7.171) 7.171 1.348 ( 0.000 -0.000 -4.891) 4.891 1.537 ( -0.000 0.000 2.615) 2.615 1.551 ( 0.000 -0.000 -2.389) 2.389 1.926 ( 0.000 -0.000 -1.985) 1.985 1.999 ( -0.000 0.000 2.369) 2.369 1.999 ( 0.000 -0.000 -3.392) 3.392 2.132 ( 0.000 -0.000 -3.322) 3.322 2.312 ( -0.000 0.000 2.922) 2.922 2.343 ( 0.000 -0.000 -1.626) 1.626 2.365 ( -0.000 0.000 9.847) 9.847 2.481 ( -0.000 0.000 2.526) 2.526 2.691 ( 0.000 -0.000 -3.111) 3.111 2.890 ( 0.000 -0.000 -4.435) 4.435 2.943 ( 0.000 -0.000 -5.382) 5.382 2.943 ( 0.000 -0.000 -0.051) 0.051 3.414 ( 0.000 -0.000 -5.399) 5.399 3.754 ( -0.000 0.000 3.480) 3.480 3.822 ( -0.000 0.000 5.905) 5.905 5.163 ( 0.000 -0.000 -15.747) 15.747 5.713 ( -0.000 0.000 9.738) 9.738 6.386 ( 0.000 -0.000 -1.508) 1.508 9.412 ( -0.000 0.000 2.488) 2.488 9.451 ( -0.000 0.000 2.179) 2.179 10.374 ( -0.000 0.000 20.868) 20.868 10.980 ( -0.000 0.000 6.572) 6.572 11.849 ( 0.000 -0.000 -1.123) 1.123 12.253 ( 0.000 -0.000 -4.356) 4.356 ======================= Grid point 262 (92/92) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -0.000 0.000 0.000) 0.000 0.676 ( -0.000 0.000 0.000) 0.000 0.919 ( -0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.577 ( -0.000 0.000 0.000) 0.000 1.945 ( -0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.085 ( -0.000 -0.000 0.000) 0.000 2.170 ( -0.000 0.000 0.000) 0.000 2.225 ( -0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.360 ( -0.000 -0.000 0.000) 0.000 2.452 ( -0.000 0.000 0.000) 0.000 2.724 ( -0.000 0.000 -0.000) 0.000 2.943 ( -1.226 0.000 0.000) 1.226 2.943 ( 1.226 0.000 0.000) 1.226 3.015 ( -0.000 -0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.716 ( -0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 5.370 ( -0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 6.401 ( -0.000 0.000 -0.000) 0.000 9.388 ( -0.000 0.000 -0.000) 0.000 9.430 ( 0.000 0.000 -0.000) 0.000 10.141 ( -0.000 0.000 0.000) 0.000 10.910 ( 0.000 0.000 0.000) 0.000 11.859 ( -0.000 0.000 0.000) 0.000 12.298 ( 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 3/13440 10.0 82.540 64.640 90.016 0.000 -0.000 0.000 3/13440 20.0 16.727 12.447 26.460 0.000 -0.000 0.000 3/13440 30.0 7.796 5.865 13.438 0.000 -0.000 0.000 3/13440 40.0 5.012 3.841 9.156 0.000 -0.000 0.000 3/13440 50.0 3.711 2.883 7.198 0.000 -0.000 0.000 3/13440 60.0 2.960 2.322 6.076 0.000 -0.000 0.000 3/13440 70.0 2.471 1.950 5.324 0.000 -0.000 0.000 3/13440 80.0 2.125 1.685 4.769 0.000 -0.000 0.000 3/13440 90.0 1.867 1.486 4.335 0.000 -0.000 0.000 3/13440 100.0 1.668 1.330 3.983 0.000 -0.000 0.000 3/13440 110.0 1.508 1.205 3.691 0.000 -0.000 0.000 3/13440 120.0 1.377 1.103 3.443 0.000 -0.000 0.000 3/13440 130.0 1.268 1.017 3.229 0.000 -0.000 0.000 3/13440 140.0 1.175 0.944 3.042 0.000 -0.000 0.000 3/13440 150.0 1.095 0.881 2.877 0.000 -0.000 0.000 3/13440 160.0 1.026 0.826 2.729 0.000 -0.000 0.000 3/13440 170.0 0.965 0.778 2.597 0.000 -0.000 0.000 3/13440 180.0 0.911 0.735 2.477 0.000 -0.000 0.000 3/13440 190.0 0.863 0.696 2.368 0.000 -0.000 0.000 3/13440 200.0 0.820 0.662 2.269 0.000 -0.000 0.000 3/13440 210.0 0.781 0.631 2.177 0.000 -0.000 0.000 3/13440 220.0 0.745 0.603 2.092 0.000 -0.000 0.000 3/13440 230.0 0.713 0.577 2.014 0.000 -0.000 0.000 3/13440 240.0 0.683 0.553 1.941 0.000 -0.000 0.000 3/13440 250.0 0.656 0.531 1.874 0.000 -0.000 0.000 3/13440 260.0 0.631 0.511 1.810 0.000 -0.000 0.000 3/13440 270.0 0.608 0.493 1.751 0.000 -0.000 0.000 3/13440 280.0 0.586 0.475 1.696 0.000 -0.000 0.000 3/13440 290.0 0.566 0.459 1.643 0.000 -0.000 0.000 3/13440 300.0 0.547 0.444 1.594 0.000 -0.000 0.000 3/13440 310.0 0.530 0.430 1.548 0.000 -0.000 0.000 3/13440 320.0 0.513 0.417 1.504 0.000 -0.000 0.000 3/13440 330.0 0.498 0.404 1.463 0.000 -0.000 0.000 3/13440 340.0 0.483 0.392 1.423 0.000 -0.000 0.000 3/13440 350.0 0.470 0.381 1.386 0.000 -0.000 0.000 3/13440 360.0 0.457 0.371 1.351 0.000 -0.000 0.000 3/13440 370.0 0.444 0.361 1.317 0.000 -0.000 0.000 3/13440 380.0 0.433 0.352 1.285 0.000 -0.000 0.000 3/13440 390.0 0.422 0.343 1.255 0.000 -0.000 0.000 3/13440 400.0 0.411 0.334 1.225 0.000 -0.000 0.000 3/13440 410.0 0.401 0.326 1.198 0.000 -0.000 0.000 3/13440 420.0 0.392 0.318 1.171 0.000 -0.000 0.000 3/13440 430.0 0.383 0.311 1.145 0.000 -0.000 0.000 3/13440 440.0 0.374 0.304 1.121 0.000 -0.000 0.000 3/13440 450.0 0.366 0.297 1.097 0.000 -0.000 0.000 3/13440 460.0 0.358 0.291 1.075 0.000 -0.000 0.000 3/13440 470.0 0.350 0.285 1.053 0.000 -0.000 0.000 3/13440 480.0 0.343 0.279 1.033 0.000 -0.000 0.000 3/13440 490.0 0.336 0.273 1.013 0.000 -0.000 0.000 3/13440 500.0 0.329 0.268 0.993 0.000 -0.000 0.000 3/13440 510.0 0.323 0.263 0.975 0.000 -0.000 0.000 3/13440 520.0 0.317 0.258 0.957 0.000 -0.000 0.000 3/13440 530.0 0.311 0.253 0.940 0.000 -0.000 0.000 3/13440 540.0 0.305 0.248 0.923 0.000 -0.000 0.000 3/13440 550.0 0.300 0.244 0.907 0.000 -0.000 0.000 3/13440 560.0 0.294 0.239 0.892 0.000 -0.000 0.000 3/13440 570.0 0.289 0.235 0.877 0.000 -0.000 0.000 3/13440 580.0 0.284 0.231 0.862 0.000 -0.000 0.000 3/13440 590.0 0.279 0.227 0.848 0.000 -0.000 0.000 3/13440 600.0 0.275 0.224 0.835 0.000 -0.000 0.000 3/13440 610.0 0.270 0.220 0.821 0.000 -0.000 0.000 3/13440 620.0 0.266 0.216 0.809 0.000 -0.000 0.000 3/13440 630.0 0.262 0.213 0.796 0.000 -0.000 0.000 3/13440 640.0 0.258 0.210 0.784 0.000 -0.000 0.000 3/13440 650.0 0.254 0.207 0.773 0.000 -0.000 0.000 3/13440 660.0 0.250 0.203 0.761 0.000 -0.000 0.000 3/13440 670.0 0.246 0.200 0.750 0.000 -0.000 0.000 3/13440 680.0 0.243 0.197 0.740 0.000 -0.000 0.000 3/13440 690.0 0.239 0.195 0.729 0.000 -0.000 0.000 3/13440 700.0 0.236 0.192 0.719 0.000 -0.000 0.000 3/13440 710.0 0.232 0.189 0.709 0.000 -0.000 0.000 3/13440 720.0 0.229 0.187 0.700 0.000 -0.000 0.000 3/13440 730.0 0.226 0.184 0.691 0.000 -0.000 0.000 3/13440 740.0 0.223 0.182 0.681 0.000 -0.000 0.000 3/13440 750.0 0.220 0.179 0.673 0.000 -0.000 0.000 3/13440 760.0 0.217 0.177 0.664 0.000 -0.000 0.000 3/13440 770.0 0.214 0.175 0.656 0.000 -0.000 0.000 3/13440 780.0 0.212 0.172 0.647 0.000 -0.000 0.000 3/13440 790.0 0.209 0.170 0.639 0.000 -0.000 0.000 3/13440 800.0 0.206 0.168 0.632 0.000 -0.000 0.000 3/13440 810.0 0.204 0.166 0.624 0.000 -0.000 0.000 3/13440 820.0 0.201 0.164 0.617 0.000 -0.000 0.000 3/13440 830.0 0.199 0.162 0.609 0.000 -0.000 0.000 3/13440 840.0 0.196 0.160 0.602 0.000 -0.000 0.000 3/13440 850.0 0.194 0.158 0.595 0.000 -0.000 0.000 3/13440 860.0 0.192 0.156 0.589 0.000 -0.000 0.000 3/13440 870.0 0.190 0.155 0.582 0.000 -0.000 0.000 3/13440 880.0 0.188 0.153 0.576 0.000 -0.000 0.000 3/13440 890.0 0.185 0.151 0.569 0.000 -0.000 0.000 3/13440 900.0 0.183 0.149 0.563 0.000 -0.000 0.000 3/13440 910.0 0.181 0.148 0.557 0.000 -0.000 0.000 3/13440 920.0 0.179 0.146 0.551 0.000 -0.000 0.000 3/13440 930.0 0.178 0.145 0.545 0.000 -0.000 0.000 3/13440 940.0 0.176 0.143 0.540 0.000 -0.000 0.000 3/13440 950.0 0.174 0.142 0.534 0.000 -0.000 0.000 3/13440 960.0 0.172 0.140 0.529 0.000 -0.000 0.000 3/13440 970.0 0.170 0.139 0.523 0.000 -0.000 0.000 3/13440 980.0 0.168 0.137 0.518 0.000 -0.000 0.000 3/13440 990.0 0.167 0.136 0.513 0.000 -0.000 0.000 3/13440 1000.0 0.165 0.135 0.508 0.000 -0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m14112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:10:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|