----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:35:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.345029400797118 0.000000000000000 0.000000000000000 b -3.172514700398559 5.494956648849459 0.000000000000000 c 0.000000000000000 0.000000000000000 4.971578509999999 Atomic positions (fractional): *1 F 0.84669673884666 0.15330326115334 0.77691972562267 18.998 2 F 0.84669673884666 0.69339347769332 0.77691972562267 18.998 3 F 0.30660652230668 0.15330326115334 0.77691972562267 18.998 4 F 0.15330326115334 0.84669673884666 0.22308027437733 18.998 5 F 0.15330326115334 0.30660652230668 0.22308027437733 18.998 6 F 0.69339347769332 0.84669673884666 0.22308027437733 18.998 *7 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 *8 Cs 0.66666666666667 0.33333333333333 0.30323263924444 132.905 9 Cs 0.33333333333333 0.66666666666667 0.69676736075556 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.345029400797118 0.000000000000000 0.000000000000000 b -3.172514700398559 5.494956648849459 0.000000000000000 c 0.000000000000000 0.000000000000000 4.971578509999999 Atomic positions (fractional): *1 F 0.84669673884666 0.15330326115334 0.77691972562267 18.998 > 1 2 F 0.84669673884666 0.69339347769332 0.77691972562267 18.998 > 2 3 F 0.30660652230668 0.15330326115334 0.77691972562267 18.998 > 3 4 F 0.15330326115334 0.84669673884666 0.22308027437733 18.998 > 4 5 F 0.15330326115334 0.30660652230668 0.22308027437733 18.998 > 5 6 F 0.69339347769332 0.84669673884666 0.22308027437733 18.998 > 6 *7 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 7 *8 Cs 0.66666666666667 0.33333333333333 0.30323263924444 132.905 > 8 9 Cs 0.33333333333333 0.66666666666667 0.69676736075556 132.905 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.690058801594237 0.000000000000000 0.000000000000000 b -6.345029400797118 10.989913297698918 0.000000000000000 c 0.000000000000000 0.000000000000000 14.914735529999996 Atomic positions (fractional): *1 F 0.42334836942333 0.07665163057667 0.25897324187422 18.998 > 1 2 F 0.92334836942333 0.07665163057667 0.25897324187422 18.998 > 1 3 F 0.42334836942333 0.57665163057667 0.25897324187422 18.998 > 1 4 F 0.92334836942333 0.57665163057667 0.25897324187422 18.998 > 1 5 F 0.42334836942333 0.07665163057667 0.59230657520756 18.998 > 1 6 F 0.92334836942333 0.07665163057667 0.59230657520756 18.998 > 1 7 F 0.42334836942333 0.57665163057667 0.59230657520756 18.998 > 1 8 F 0.92334836942333 0.57665163057667 0.59230657520756 18.998 > 1 9 F 0.42334836942333 0.07665163057667 0.92563990854089 18.998 > 1 10 F 0.92334836942333 0.07665163057667 0.92563990854089 18.998 > 1 11 F 0.42334836942333 0.57665163057667 0.92563990854089 18.998 > 1 12 F 0.92334836942333 0.57665163057667 0.92563990854089 18.998 > 1 13 F 0.42334836942333 0.34669673884666 0.25897324187422 18.998 > 2 14 F 0.92334836942333 0.34669673884666 0.25897324187422 18.998 > 2 15 F 0.42334836942333 0.84669673884666 0.25897324187422 18.998 > 2 16 F 0.92334836942333 0.84669673884666 0.25897324187422 18.998 > 2 17 F 0.42334836942333 0.34669673884666 0.59230657520756 18.998 > 2 18 F 0.92334836942333 0.34669673884666 0.59230657520756 18.998 > 2 19 F 0.42334836942333 0.84669673884666 0.59230657520756 18.998 > 2 20 F 0.92334836942333 0.84669673884666 0.59230657520756 18.998 > 2 21 F 0.42334836942333 0.34669673884666 0.92563990854089 18.998 > 2 22 F 0.92334836942333 0.34669673884666 0.92563990854089 18.998 > 2 23 F 0.42334836942333 0.84669673884666 0.92563990854089 18.998 > 2 24 F 0.92334836942333 0.84669673884666 0.92563990854089 18.998 > 2 25 F 0.15330326115334 0.07665163057667 0.25897324187422 18.998 > 3 26 F 0.65330326115334 0.07665163057667 0.25897324187422 18.998 > 3 27 F 0.15330326115334 0.57665163057667 0.25897324187422 18.998 > 3 28 F 0.65330326115334 0.57665163057667 0.25897324187422 18.998 > 3 29 F 0.15330326115334 0.07665163057667 0.59230657520756 18.998 > 3 30 F 0.65330326115334 0.07665163057667 0.59230657520756 18.998 > 3 31 F 0.15330326115334 0.57665163057667 0.59230657520756 18.998 > 3 32 F 0.65330326115334 0.57665163057667 0.59230657520756 18.998 > 3 33 F 0.15330326115334 0.07665163057667 0.92563990854089 18.998 > 3 34 F 0.65330326115334 0.07665163057667 0.92563990854089 18.998 > 3 35 F 0.15330326115334 0.57665163057667 0.92563990854089 18.998 > 3 36 F 0.65330326115334 0.57665163057667 0.92563990854089 18.998 > 3 37 F 0.07665163057667 0.42334836942333 0.07436009145911 18.998 > 4 38 F 0.57665163057667 0.42334836942333 0.07436009145911 18.998 > 4 39 F 0.07665163057667 0.92334836942333 0.07436009145911 18.998 > 4 40 F 0.57665163057667 0.92334836942333 0.07436009145911 18.998 > 4 41 F 0.07665163057667 0.42334836942333 0.40769342479244 18.998 > 4 42 F 0.57665163057667 0.42334836942333 0.40769342479244 18.998 > 4 43 F 0.07665163057667 0.92334836942333 0.40769342479244 18.998 > 4 44 F 0.57665163057667 0.92334836942333 0.40769342479244 18.998 > 4 45 F 0.07665163057667 0.42334836942333 0.74102675812578 18.998 > 4 46 F 0.57665163057667 0.42334836942333 0.74102675812578 18.998 > 4 47 F 0.07665163057667 0.92334836942333 0.74102675812578 18.998 > 4 48 F 0.57665163057667 0.92334836942333 0.74102675812578 18.998 > 4 49 F 0.07665163057667 0.15330326115334 0.07436009145911 18.998 > 5 50 F 0.57665163057667 0.15330326115334 0.07436009145911 18.998 > 5 51 F 0.07665163057667 0.65330326115334 0.07436009145911 18.998 > 5 52 F 0.57665163057667 0.65330326115334 0.07436009145911 18.998 > 5 53 F 0.07665163057667 0.15330326115334 0.40769342479244 18.998 > 5 54 F 0.57665163057667 0.15330326115334 0.40769342479244 18.998 > 5 55 F 0.07665163057667 0.65330326115334 0.40769342479244 18.998 > 5 56 F 0.57665163057667 0.65330326115334 0.40769342479244 18.998 > 5 57 F 0.07665163057667 0.15330326115334 0.74102675812578 18.998 > 5 58 F 0.57665163057667 0.15330326115334 0.74102675812578 18.998 > 5 59 F 0.07665163057667 0.65330326115334 0.74102675812578 18.998 > 5 60 F 0.57665163057667 0.65330326115334 0.74102675812578 18.998 > 5 61 F 0.34669673884666 0.42334836942333 0.07436009145911 18.998 > 6 62 F 0.84669673884666 0.42334836942333 0.07436009145911 18.998 > 6 63 F 0.34669673884666 0.92334836942333 0.07436009145911 18.998 > 6 64 F 0.84669673884666 0.92334836942333 0.07436009145911 18.998 > 6 65 F 0.34669673884666 0.42334836942333 0.40769342479244 18.998 > 6 66 F 0.84669673884666 0.42334836942333 0.40769342479244 18.998 > 6 67 F 0.34669673884666 0.92334836942333 0.40769342479244 18.998 > 6 68 F 0.84669673884666 0.92334836942333 0.40769342479244 18.998 > 6 69 F 0.34669673884666 0.42334836942333 0.74102675812578 18.998 > 6 70 F 0.84669673884666 0.42334836942333 0.74102675812578 18.998 > 6 71 F 0.34669673884666 0.92334836942333 0.74102675812578 18.998 > 6 72 F 0.84669673884666 0.92334836942333 0.74102675812578 18.998 > 6 *73 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 7 74 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 7 75 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 7 76 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 7 77 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 7 78 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 7 79 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 7 80 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 7 81 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 7 82 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 7 83 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 7 84 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 7 *85 Cs 0.33333333333333 0.16666666666667 0.10107754641481 132.905 > 8 86 Cs 0.83333333333333 0.16666666666667 0.10107754641481 132.905 > 8 87 Cs 0.33333333333333 0.66666666666667 0.10107754641481 132.905 > 8 88 Cs 0.83333333333333 0.66666666666667 0.10107754641481 132.905 > 8 89 Cs 0.33333333333333 0.16666666666667 0.43441087974815 132.905 > 8 90 Cs 0.83333333333333 0.16666666666667 0.43441087974815 132.905 > 8 91 Cs 0.33333333333333 0.66666666666667 0.43441087974815 132.905 > 8 92 Cs 0.83333333333333 0.66666666666667 0.43441087974815 132.905 > 8 93 Cs 0.33333333333333 0.16666666666667 0.76774421308148 132.905 > 8 94 Cs 0.83333333333333 0.16666666666667 0.76774421308148 132.905 > 8 95 Cs 0.33333333333333 0.66666666666667 0.76774421308148 132.905 > 8 96 Cs 0.83333333333333 0.66666666666667 0.76774421308148 132.905 > 8 97 Cs 0.16666666666667 0.33333333333333 0.23225578691852 132.905 > 9 98 Cs 0.66666666666667 0.33333333333333 0.23225578691852 132.905 > 9 99 Cs 0.16666666666667 0.83333333333333 0.23225578691852 132.905 > 9 100 Cs 0.66666666666667 0.83333333333333 0.23225578691852 132.905 > 9 101 Cs 0.16666666666667 0.33333333333333 0.56558912025185 132.905 > 9 102 Cs 0.66666666666667 0.33333333333333 0.56558912025185 132.905 > 9 103 Cs 0.16666666666667 0.83333333333333 0.56558912025185 132.905 > 9 104 Cs 0.66666666666667 0.83333333333333 0.56558912025185 132.905 > 9 105 Cs 0.16666666666667 0.33333333333333 0.89892245358518 132.905 > 9 106 Cs 0.66666666666667 0.33333333333333 0.89892245358518 132.905 > 9 107 Cs 0.16666666666667 0.83333333333333 0.89892245358518 132.905 > 9 108 Cs 0.66666666666667 0.83333333333333 0.89892245358518 132.905 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4043426 0.0000000 0.0000000 0.0000000 2.4043426 0.0000000 0.0000000 0.0000000 2.3193303 -------------------------- Born effective charges -------------------------- 1 F -1.3862003 0.2855417 -0.4665949 0.2855417 -1.0564852 0.2693887 -0.4636143 0.2676678 -1.1426442 2 F -0.8916276 0.0000000 0.0000000 -0.0000000 -1.5510579 -0.5387774 0.0000000 -0.5353357 -1.1426442 3 F -1.3862003 -0.2855417 0.4665949 -0.2855417 -1.0564852 0.2693887 0.4636143 0.2676678 -1.1426442 4 F -1.3862003 0.2855417 -0.4665949 0.2855417 -1.0564852 0.2693887 -0.4636143 0.2676678 -1.1426442 5 F -0.8916276 0.0000000 0.0000000 -0.0000000 -1.5510579 -0.5387774 0.0000000 -0.5353357 -1.1426442 6 F -1.3862003 -0.2855417 0.4665949 -0.2855417 -1.0564852 0.2693887 0.4636143 0.2676678 -1.1426442 7 Zr 4.5292976 0.0000000 0.0000000 0.0000000 4.5292976 0.0000000 0.0000000 0.0000000 4.1240753 8 Cs 1.3993795 0.0000000 0.0000000 -0.0000000 1.3993795 0.0000000 0.0000000 0.0000000 1.3658950 9 Cs 1.3993795 0.0000000 0.0000000 -0.0000000 1.3993795 0.0000000 0.0000000 0.0000000 1.3658950 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 430 Number of blocks in projector: 267 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (430, 421), data: False |-- (78, 75), data: True |-- (158, 156), data: True |-- (194, 190), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.018 Solver_block: 100 / 160 - Time: 0.308 Solver_block: 160 / 160 - Time: 0.222 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.551 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 430 Number of blocks in projector: 267 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (430, 421), data: False |-- (78, 75), data: True |-- (158, 156), data: True |-- (194, 190), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 22:35:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.345029400797118 0.000000000000000 0.000000000000000 b -3.172514700398559 5.494956648849459 0.000000000000000 c 0.000000000000000 0.000000000000000 4.971578509999999 Atomic positions (fractional): 1 F 0.84669673884666 0.15330326115334 0.77691972562267 18.998 2 F 0.84669673884666 0.69339347769332 0.77691972562267 18.998 3 F 0.30660652230668 0.15330326115334 0.77691972562267 18.998 4 F 0.15330326115334 0.84669673884666 0.22308027437733 18.998 5 F 0.15330326115334 0.30660652230668 0.22308027437733 18.998 6 F 0.69339347769332 0.84669673884666 0.22308027437733 18.998 7 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 8 Cs 0.66666666666667 0.33333333333333 0.30323263924444 132.905 9 Cs 0.33333333333333 0.66666666666667 0.69676736075556 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.690058801594237 0.000000000000000 0.000000000000000 b -6.345029400797118 10.989913297698918 0.000000000000000 c 0.000000000000000 0.000000000000000 14.914735529999996 Atomic positions (fractional): 1 F 0.42334836942333 0.07665163057667 0.25897324187422 18.998 > 1 2 F 0.92334836942333 0.07665163057667 0.25897324187422 18.998 > 1 3 F 0.42334836942333 0.57665163057667 0.25897324187422 18.998 > 1 4 F 0.92334836942333 0.57665163057667 0.25897324187422 18.998 > 1 5 F 0.42334836942333 0.07665163057667 0.59230657520756 18.998 > 1 6 F 0.92334836942333 0.07665163057667 0.59230657520756 18.998 > 1 7 F 0.42334836942333 0.57665163057667 0.59230657520756 18.998 > 1 8 F 0.92334836942333 0.57665163057667 0.59230657520756 18.998 > 1 9 F 0.42334836942333 0.07665163057667 0.92563990854089 18.998 > 1 10 F 0.92334836942333 0.07665163057667 0.92563990854089 18.998 > 1 11 F 0.42334836942333 0.57665163057667 0.92563990854089 18.998 > 1 12 F 0.92334836942333 0.57665163057667 0.92563990854089 18.998 > 1 13 F 0.42334836942333 0.34669673884666 0.25897324187422 18.998 > 13 14 F 0.92334836942333 0.34669673884666 0.25897324187422 18.998 > 13 15 F 0.42334836942333 0.84669673884666 0.25897324187422 18.998 > 13 16 F 0.92334836942333 0.84669673884666 0.25897324187422 18.998 > 13 17 F 0.42334836942333 0.34669673884666 0.59230657520756 18.998 > 13 18 F 0.92334836942333 0.34669673884666 0.59230657520756 18.998 > 13 19 F 0.42334836942333 0.84669673884666 0.59230657520756 18.998 > 13 20 F 0.92334836942333 0.84669673884666 0.59230657520756 18.998 > 13 21 F 0.42334836942333 0.34669673884666 0.92563990854089 18.998 > 13 22 F 0.92334836942333 0.34669673884666 0.92563990854089 18.998 > 13 23 F 0.42334836942333 0.84669673884666 0.92563990854089 18.998 > 13 24 F 0.92334836942333 0.84669673884666 0.92563990854089 18.998 > 13 25 F 0.15330326115334 0.07665163057667 0.25897324187422 18.998 > 25 26 F 0.65330326115334 0.07665163057667 0.25897324187422 18.998 > 25 27 F 0.15330326115334 0.57665163057667 0.25897324187422 18.998 > 25 28 F 0.65330326115334 0.57665163057667 0.25897324187422 18.998 > 25 29 F 0.15330326115334 0.07665163057667 0.59230657520756 18.998 > 25 30 F 0.65330326115334 0.07665163057667 0.59230657520756 18.998 > 25 31 F 0.15330326115334 0.57665163057667 0.59230657520756 18.998 > 25 32 F 0.65330326115334 0.57665163057667 0.59230657520756 18.998 > 25 33 F 0.15330326115334 0.07665163057667 0.92563990854089 18.998 > 25 34 F 0.65330326115334 0.07665163057667 0.92563990854089 18.998 > 25 35 F 0.15330326115334 0.57665163057667 0.92563990854089 18.998 > 25 36 F 0.65330326115334 0.57665163057667 0.92563990854089 18.998 > 25 37 F 0.07665163057667 0.42334836942333 0.07436009145911 18.998 > 37 38 F 0.57665163057667 0.42334836942333 0.07436009145911 18.998 > 37 39 F 0.07665163057667 0.92334836942333 0.07436009145911 18.998 > 37 40 F 0.57665163057667 0.92334836942333 0.07436009145911 18.998 > 37 41 F 0.07665163057667 0.42334836942333 0.40769342479244 18.998 > 37 42 F 0.57665163057667 0.42334836942333 0.40769342479244 18.998 > 37 43 F 0.07665163057667 0.92334836942333 0.40769342479244 18.998 > 37 44 F 0.57665163057667 0.92334836942333 0.40769342479244 18.998 > 37 45 F 0.07665163057667 0.42334836942333 0.74102675812578 18.998 > 37 46 F 0.57665163057667 0.42334836942333 0.74102675812578 18.998 > 37 47 F 0.07665163057667 0.92334836942333 0.74102675812578 18.998 > 37 48 F 0.57665163057667 0.92334836942333 0.74102675812578 18.998 > 37 49 F 0.07665163057667 0.15330326115334 0.07436009145911 18.998 > 49 50 F 0.57665163057667 0.15330326115334 0.07436009145911 18.998 > 49 51 F 0.07665163057667 0.65330326115334 0.07436009145911 18.998 > 49 52 F 0.57665163057667 0.65330326115334 0.07436009145911 18.998 > 49 53 F 0.07665163057667 0.15330326115334 0.40769342479244 18.998 > 49 54 F 0.57665163057667 0.15330326115334 0.40769342479244 18.998 > 49 55 F 0.07665163057667 0.65330326115334 0.40769342479244 18.998 > 49 56 F 0.57665163057667 0.65330326115334 0.40769342479244 18.998 > 49 57 F 0.07665163057667 0.15330326115334 0.74102675812578 18.998 > 49 58 F 0.57665163057667 0.15330326115334 0.74102675812578 18.998 > 49 59 F 0.07665163057667 0.65330326115334 0.74102675812578 18.998 > 49 60 F 0.57665163057667 0.65330326115334 0.74102675812578 18.998 > 49 61 F 0.34669673884666 0.42334836942333 0.07436009145911 18.998 > 61 62 F 0.84669673884666 0.42334836942333 0.07436009145911 18.998 > 61 63 F 0.34669673884666 0.92334836942333 0.07436009145911 18.998 > 61 64 F 0.84669673884666 0.92334836942333 0.07436009145911 18.998 > 61 65 F 0.34669673884666 0.42334836942333 0.40769342479244 18.998 > 61 66 F 0.84669673884666 0.42334836942333 0.40769342479244 18.998 > 61 67 F 0.34669673884666 0.92334836942333 0.40769342479244 18.998 > 61 68 F 0.84669673884666 0.92334836942333 0.40769342479244 18.998 > 61 69 F 0.34669673884666 0.42334836942333 0.74102675812578 18.998 > 61 70 F 0.84669673884666 0.42334836942333 0.74102675812578 18.998 > 61 71 F 0.34669673884666 0.92334836942333 0.74102675812578 18.998 > 61 72 F 0.84669673884666 0.92334836942333 0.74102675812578 18.998 > 61 73 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 73 74 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 73 75 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 73 76 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 73 77 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 73 78 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 73 79 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 73 80 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 73 81 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 73 82 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 73 83 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 73 84 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 73 85 Cs 0.33333333333333 0.16666666666667 0.10107754641481 132.905 > 85 86 Cs 0.83333333333333 0.16666666666667 0.10107754641481 132.905 > 85 87 Cs 0.33333333333333 0.66666666666667 0.10107754641481 132.905 > 85 88 Cs 0.83333333333333 0.66666666666667 0.10107754641481 132.905 > 85 89 Cs 0.33333333333333 0.16666666666667 0.43441087974815 132.905 > 85 90 Cs 0.83333333333333 0.16666666666667 0.43441087974815 132.905 > 85 91 Cs 0.33333333333333 0.66666666666667 0.43441087974815 132.905 > 85 92 Cs 0.83333333333333 0.66666666666667 0.43441087974815 132.905 > 85 93 Cs 0.33333333333333 0.16666666666667 0.76774421308148 132.905 > 85 94 Cs 0.83333333333333 0.16666666666667 0.76774421308148 132.905 > 85 95 Cs 0.33333333333333 0.66666666666667 0.76774421308148 132.905 > 85 96 Cs 0.83333333333333 0.66666666666667 0.76774421308148 132.905 > 85 97 Cs 0.16666666666667 0.33333333333333 0.23225578691852 132.905 > 97 98 Cs 0.66666666666667 0.33333333333333 0.23225578691852 132.905 > 97 99 Cs 0.16666666666667 0.83333333333333 0.23225578691852 132.905 > 97 100 Cs 0.66666666666667 0.83333333333333 0.23225578691852 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.56558912025185 132.905 > 97 102 Cs 0.66666666666667 0.33333333333333 0.56558912025185 132.905 > 97 103 Cs 0.16666666666667 0.83333333333333 0.56558912025185 132.905 > 97 104 Cs 0.66666666666667 0.83333333333333 0.56558912025185 132.905 > 97 105 Cs 0.16666666666667 0.33333333333333 0.89892245358518 132.905 > 97 106 Cs 0.66666666666667 0.33333333333333 0.89892245358518 132.905 > 97 107 Cs 0.16666666666667 0.83333333333333 0.89892245358518 132.905 > 97 108 Cs 0.66666666666667 0.83333333333333 0.89892245358518 132.905 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4043426 0.0000000 0.0000000 0.0000000 2.4043426 0.0000000 0.0000000 0.0000000 2.3193303 -------------------------- Born effective charges -------------------------- 1 F -1.3862003 0.2855417 -0.4665949 0.2855417 -1.0564852 0.2693887 -0.4636143 0.2676678 -1.1426442 2 F -0.8916276 0.0000000 0.0000000 -0.0000000 -1.5510579 -0.5387774 0.0000000 -0.5353357 -1.1426442 3 F -1.3862003 -0.2855417 0.4665949 -0.2855417 -1.0564852 0.2693887 0.4636143 0.2676678 -1.1426442 4 F -1.3862003 0.2855417 -0.4665949 0.2855417 -1.0564852 0.2693887 -0.4636143 0.2676678 -1.1426442 5 F -0.8916276 0.0000000 0.0000000 -0.0000000 -1.5510579 -0.5387774 0.0000000 -0.5353357 -1.1426442 6 F -1.3862003 -0.2855417 0.4665949 -0.2855417 -1.0564852 0.2693887 0.4636143 0.2676678 -1.1426442 7 Zr 4.5292976 0.0000000 0.0000000 0.0000000 4.5292976 0.0000000 0.0000000 0.0000000 4.1240753 8 Cs 1.3993795 0.0000000 0.0000000 -0.0000000 1.3993795 0.0000000 0.0000000 0.0000000 1.3658950 9 Cs 1.3993795 0.0000000 0.0000000 -0.0000000 1.3993795 0.0000000 0.0000000 0.0000000 1.3658950 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 22:35:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.345029400797118 0.000000000000000 0.000000000000000 b -3.172514700398559 5.494956648849459 0.000000000000000 c 0.000000000000000 0.000000000000000 4.971578509999999 Atomic positions (fractional): 1 F 0.84669673884666 0.15330326115334 0.77691972562267 18.998 2 F 0.84669673884666 0.69339347769332 0.77691972562267 18.998 3 F 0.30660652230668 0.15330326115334 0.77691972562267 18.998 4 F 0.15330326115334 0.84669673884666 0.22308027437733 18.998 5 F 0.15330326115334 0.30660652230668 0.22308027437733 18.998 6 F 0.69339347769332 0.84669673884666 0.22308027437733 18.998 7 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 8 Cs 0.66666666666667 0.33333333333333 0.30323263924444 132.905 9 Cs 0.33333333333333 0.66666666666667 0.69676736075556 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.690058801594237 0.000000000000000 0.000000000000000 b -6.345029400797118 10.989913297698918 0.000000000000000 c 0.000000000000000 0.000000000000000 14.914735529999996 Atomic positions (fractional): 1 F 0.42334836942333 0.07665163057667 0.25897324187422 18.998 > 1 2 F 0.92334836942333 0.07665163057667 0.25897324187422 18.998 > 1 3 F 0.42334836942333 0.57665163057667 0.25897324187422 18.998 > 1 4 F 0.92334836942333 0.57665163057667 0.25897324187422 18.998 > 1 5 F 0.42334836942333 0.07665163057667 0.59230657520756 18.998 > 1 6 F 0.92334836942333 0.07665163057667 0.59230657520756 18.998 > 1 7 F 0.42334836942333 0.57665163057667 0.59230657520756 18.998 > 1 8 F 0.92334836942333 0.57665163057667 0.59230657520756 18.998 > 1 9 F 0.42334836942333 0.07665163057667 0.92563990854089 18.998 > 1 10 F 0.92334836942333 0.07665163057667 0.92563990854089 18.998 > 1 11 F 0.42334836942333 0.57665163057667 0.92563990854089 18.998 > 1 12 F 0.92334836942333 0.57665163057667 0.92563990854089 18.998 > 1 13 F 0.42334836942333 0.34669673884666 0.25897324187422 18.998 > 13 14 F 0.92334836942333 0.34669673884666 0.25897324187422 18.998 > 13 15 F 0.42334836942333 0.84669673884666 0.25897324187422 18.998 > 13 16 F 0.92334836942333 0.84669673884666 0.25897324187422 18.998 > 13 17 F 0.42334836942333 0.34669673884666 0.59230657520756 18.998 > 13 18 F 0.92334836942333 0.34669673884666 0.59230657520756 18.998 > 13 19 F 0.42334836942333 0.84669673884666 0.59230657520756 18.998 > 13 20 F 0.92334836942333 0.84669673884666 0.59230657520756 18.998 > 13 21 F 0.42334836942333 0.34669673884666 0.92563990854089 18.998 > 13 22 F 0.92334836942333 0.34669673884666 0.92563990854089 18.998 > 13 23 F 0.42334836942333 0.84669673884666 0.92563990854089 18.998 > 13 24 F 0.92334836942333 0.84669673884666 0.92563990854089 18.998 > 13 25 F 0.15330326115334 0.07665163057667 0.25897324187422 18.998 > 25 26 F 0.65330326115334 0.07665163057667 0.25897324187422 18.998 > 25 27 F 0.15330326115334 0.57665163057667 0.25897324187422 18.998 > 25 28 F 0.65330326115334 0.57665163057667 0.25897324187422 18.998 > 25 29 F 0.15330326115334 0.07665163057667 0.59230657520756 18.998 > 25 30 F 0.65330326115334 0.07665163057667 0.59230657520756 18.998 > 25 31 F 0.15330326115334 0.57665163057667 0.59230657520756 18.998 > 25 32 F 0.65330326115334 0.57665163057667 0.59230657520756 18.998 > 25 33 F 0.15330326115334 0.07665163057667 0.92563990854089 18.998 > 25 34 F 0.65330326115334 0.07665163057667 0.92563990854089 18.998 > 25 35 F 0.15330326115334 0.57665163057667 0.92563990854089 18.998 > 25 36 F 0.65330326115334 0.57665163057667 0.92563990854089 18.998 > 25 37 F 0.07665163057667 0.42334836942333 0.07436009145911 18.998 > 37 38 F 0.57665163057667 0.42334836942333 0.07436009145911 18.998 > 37 39 F 0.07665163057667 0.92334836942333 0.07436009145911 18.998 > 37 40 F 0.57665163057667 0.92334836942333 0.07436009145911 18.998 > 37 41 F 0.07665163057667 0.42334836942333 0.40769342479244 18.998 > 37 42 F 0.57665163057667 0.42334836942333 0.40769342479244 18.998 > 37 43 F 0.07665163057667 0.92334836942333 0.40769342479244 18.998 > 37 44 F 0.57665163057667 0.92334836942333 0.40769342479244 18.998 > 37 45 F 0.07665163057667 0.42334836942333 0.74102675812578 18.998 > 37 46 F 0.57665163057667 0.42334836942333 0.74102675812578 18.998 > 37 47 F 0.07665163057667 0.92334836942333 0.74102675812578 18.998 > 37 48 F 0.57665163057667 0.92334836942333 0.74102675812578 18.998 > 37 49 F 0.07665163057667 0.15330326115334 0.07436009145911 18.998 > 49 50 F 0.57665163057667 0.15330326115334 0.07436009145911 18.998 > 49 51 F 0.07665163057667 0.65330326115334 0.07436009145911 18.998 > 49 52 F 0.57665163057667 0.65330326115334 0.07436009145911 18.998 > 49 53 F 0.07665163057667 0.15330326115334 0.40769342479244 18.998 > 49 54 F 0.57665163057667 0.15330326115334 0.40769342479244 18.998 > 49 55 F 0.07665163057667 0.65330326115334 0.40769342479244 18.998 > 49 56 F 0.57665163057667 0.65330326115334 0.40769342479244 18.998 > 49 57 F 0.07665163057667 0.15330326115334 0.74102675812578 18.998 > 49 58 F 0.57665163057667 0.15330326115334 0.74102675812578 18.998 > 49 59 F 0.07665163057667 0.65330326115334 0.74102675812578 18.998 > 49 60 F 0.57665163057667 0.65330326115334 0.74102675812578 18.998 > 49 61 F 0.34669673884666 0.42334836942333 0.07436009145911 18.998 > 61 62 F 0.84669673884666 0.42334836942333 0.07436009145911 18.998 > 61 63 F 0.34669673884666 0.92334836942333 0.07436009145911 18.998 > 61 64 F 0.84669673884666 0.92334836942333 0.07436009145911 18.998 > 61 65 F 0.34669673884666 0.42334836942333 0.40769342479244 18.998 > 61 66 F 0.84669673884666 0.42334836942333 0.40769342479244 18.998 > 61 67 F 0.34669673884666 0.92334836942333 0.40769342479244 18.998 > 61 68 F 0.84669673884666 0.92334836942333 0.40769342479244 18.998 > 61 69 F 0.34669673884666 0.42334836942333 0.74102675812578 18.998 > 61 70 F 0.84669673884666 0.42334836942333 0.74102675812578 18.998 > 61 71 F 0.34669673884666 0.92334836942333 0.74102675812578 18.998 > 61 72 F 0.84669673884666 0.92334836942333 0.74102675812578 18.998 > 61 73 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 73 74 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 73 75 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 73 76 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 73 77 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 73 78 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 73 79 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 73 80 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 73 81 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 73 82 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 73 83 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 73 84 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 73 85 Cs 0.33333333333333 0.16666666666667 0.10107754641481 132.905 > 85 86 Cs 0.83333333333333 0.16666666666667 0.10107754641481 132.905 > 85 87 Cs 0.33333333333333 0.66666666666667 0.10107754641481 132.905 > 85 88 Cs 0.83333333333333 0.66666666666667 0.10107754641481 132.905 > 85 89 Cs 0.33333333333333 0.16666666666667 0.43441087974815 132.905 > 85 90 Cs 0.83333333333333 0.16666666666667 0.43441087974815 132.905 > 85 91 Cs 0.33333333333333 0.66666666666667 0.43441087974815 132.905 > 85 92 Cs 0.83333333333333 0.66666666666667 0.43441087974815 132.905 > 85 93 Cs 0.33333333333333 0.16666666666667 0.76774421308148 132.905 > 85 94 Cs 0.83333333333333 0.16666666666667 0.76774421308148 132.905 > 85 95 Cs 0.33333333333333 0.66666666666667 0.76774421308148 132.905 > 85 96 Cs 0.83333333333333 0.66666666666667 0.76774421308148 132.905 > 85 97 Cs 0.16666666666667 0.33333333333333 0.23225578691852 132.905 > 97 98 Cs 0.66666666666667 0.33333333333333 0.23225578691852 132.905 > 97 99 Cs 0.16666666666667 0.83333333333333 0.23225578691852 132.905 > 97 100 Cs 0.66666666666667 0.83333333333333 0.23225578691852 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.56558912025185 132.905 > 97 102 Cs 0.66666666666667 0.33333333333333 0.56558912025185 132.905 > 97 103 Cs 0.16666666666667 0.83333333333333 0.56558912025185 132.905 > 97 104 Cs 0.66666666666667 0.83333333333333 0.56558912025185 132.905 > 97 105 Cs 0.16666666666667 0.33333333333333 0.89892245358518 132.905 > 97 106 Cs 0.66666666666667 0.33333333333333 0.89892245358518 132.905 > 97 107 Cs 0.16666666666667 0.83333333333333 0.89892245358518 132.905 > 97 108 Cs 0.66666666666667 0.83333333333333 0.89892245358518 132.905 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4043426 0.0000000 0.0000000 0.0000000 2.4043426 0.0000000 0.0000000 0.0000000 2.3193303 -------------------------- Born effective charges -------------------------- 1 F -1.3862003 0.2855417 -0.4665949 0.2855417 -1.0564852 0.2693887 -0.4636143 0.2676678 -1.1426442 2 F -0.8916276 0.0000000 0.0000000 -0.0000000 -1.5510579 -0.5387774 0.0000000 -0.5353357 -1.1426442 3 F -1.3862003 -0.2855417 0.4665949 -0.2855417 -1.0564852 0.2693887 0.4636143 0.2676678 -1.1426442 4 F -1.3862003 0.2855417 -0.4665949 0.2855417 -1.0564852 0.2693887 -0.4636143 0.2676678 -1.1426442 5 F -0.8916276 0.0000000 0.0000000 -0.0000000 -1.5510579 -0.5387774 0.0000000 -0.5353357 -1.1426442 6 F -1.3862003 -0.2855417 0.4665949 -0.2855417 -1.0564852 0.2693887 0.4636143 0.2676678 -1.1426442 7 Zr 4.5292976 0.0000000 0.0000000 0.0000000 4.5292976 0.0000000 0.0000000 0.0000000 4.1240753 8 Cs 1.3993795 0.0000000 0.0000000 -0.0000000 1.3993795 0.0000000 0.0000000 0.0000000 1.3658950 9 Cs 1.3993795 0.0000000 0.0000000 -0.0000000 1.3993795 0.0000000 0.0000000 0.0000000 1.3658950 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 9 9 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 283, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 100 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 1.598 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 13.614 ( 0.000 0.000 0.000) 0.000 13.614 ( 0.000 0.000 0.000) 0.000 14.407 ( 0.000 0.000 0.000) 0.000 14.754 ( 0.000 0.000 0.000) 0.000 14.754 ( 0.000 0.000 0.000) 0.000 16.897 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 13.171 7.604 -1.496) 15.282 0.332 ( 14.023 8.096 -1.966) 16.311 0.643 ( 26.981 15.577 1.551) 31.193 1.588 ( -0.902 -0.521 -0.069) 1.043 1.842 ( 1.946 1.123 0.030) 2.247 1.892 ( -1.311 -0.757 0.873) 1.747 1.894 ( -2.979 -1.720 1.390) 3.710 1.951 ( -1.432 -0.827 -1.131) 2.004 2.145 ( -0.186 -0.107 0.342) 0.404 2.199 ( 3.531 2.038 -0.386) 4.095 2.366 ( 1.865 1.077 -0.698) 2.264 3.359 ( -3.846 -2.221 1.460) 4.675 3.788 ( -0.900 -0.519 0.491) 1.149 3.838 ( 1.326 0.766 -0.855) 1.754 4.304 ( 3.037 1.753 0.019) 3.507 4.911 ( -1.955 -1.128 -0.636) 2.345 6.161 ( 0.468 0.270 0.477) 0.721 6.556 ( -1.349 -0.779 -0.431) 1.617 6.608 ( 2.956 1.707 -0.341) 3.430 6.902 ( 0.539 0.311 0.050) 0.624 6.946 ( -0.455 -0.263 -0.021) 0.525 13.610 ( -0.304 -0.176 -0.037) 0.353 13.640 ( 2.225 1.285 -0.084) 2.571 14.376 ( -2.505 -1.446 -2.440) 3.784 14.758 ( 0.298 0.172 -0.020) 0.344 16.889 ( -0.785 -0.453 0.553) 1.062 16.931 ( -1.272 -0.734 1.715) 2.258 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 12.727 7.348 -1.963) 14.827 0.650 ( 13.197 7.619 -1.799) 15.345 1.246 ( 24.215 13.981 1.005) 27.979 1.555 ( -1.843 -1.064 -0.391) 2.164 1.780 ( -5.892 -3.401 1.608) 6.990 1.785 ( -5.151 -2.974 1.529) 6.141 1.926 ( -1.312 -0.757 -1.280) 1.983 1.948 ( 4.039 2.332 0.844) 4.739 2.162 ( 1.893 1.093 -0.622) 2.273 2.305 ( 5.331 3.078 0.246) 6.161 2.409 ( 1.609 0.929 -0.537) 1.934 3.223 ( -7.756 -4.478 1.969) 9.170 3.759 ( -1.577 -0.911 0.703) 1.952 3.882 ( 2.305 1.331 -1.271) 2.950 4.400 ( 4.845 2.798 0.085) 5.596 4.850 ( -3.017 -1.742 -0.851) 3.587 6.178 ( 0.971 0.561 0.793) 1.374 6.511 ( -2.419 -1.397 -0.741) 2.890 6.695 ( 4.106 2.371 -0.441) 4.762 6.921 ( 1.090 0.629 0.063) 1.260 6.932 ( -0.751 -0.433 -0.130) 0.877 13.602 ( -0.315 -0.182 -0.057) 0.369 13.714 ( 3.978 2.297 0.446) 4.615 14.297 ( -4.108 -2.372 -4.604) 6.610 14.766 ( 0.299 0.173 -0.030) 0.347 16.848 ( -2.737 -1.580 3.716) 4.878 16.906 ( -0.683 -0.394 0.023) 0.789 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 11.638 6.719 -2.427) 13.656 0.943 ( 11.711 6.761 -1.408) 13.596 1.481 ( -3.076 -1.776 -1.629) 3.908 1.630 ( -5.439 -3.140 1.506) 6.459 1.639 ( -7.160 -4.134 2.303) 8.583 1.762 ( 12.794 7.387 -0.923) 14.802 1.922 ( 5.604 3.236 1.680) 6.686 2.028 ( 2.542 1.468 1.072) 3.125 2.231 ( 3.698 2.135 -1.445) 4.508 2.430 ( 4.881 2.818 0.499) 5.658 2.434 ( 0.421 0.243 -0.023) 0.486 3.000 ( -11.204 -6.469 1.378) 13.011 3.720 ( -1.584 -0.915 0.590) 1.922 3.936 ( 2.097 1.211 -1.127) 2.671 4.513 ( 4.455 2.572 0.115) 5.145 4.781 ( -2.712 -1.566 -0.624) 3.193 6.206 ( 1.384 0.799 0.851) 1.810 6.448 ( -2.787 -1.609 -0.827) 3.323 6.782 ( 3.006 1.735 -0.079) 3.472 6.913 ( -0.805 -0.465 -0.404) 1.013 6.952 ( 1.525 0.881 0.017) 1.761 13.597 ( -0.128 -0.074 -0.049) 0.156 13.817 ( 4.602 2.657 1.936) 5.655 14.195 ( -4.368 -2.522 -5.935) 7.788 14.770 ( 0.107 0.062 -0.026) 0.127 16.777 ( -2.980 -1.721 4.121) 5.369 16.895 ( -0.340 -0.196 -0.520) 0.652 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 8.107 4.681 -2.102) 9.594 1.186 ( 8.536 4.928 -0.540) 9.871 1.395 ( -4.207 -2.429 -1.399) 5.055 1.467 ( -6.604 -3.813 2.073) 7.903 1.504 ( -3.882 -2.241 1.091) 4.613 1.814 ( -0.580 -0.335 -0.212) 0.703 2.066 ( 0.771 0.445 0.454) 1.000 2.280 ( 16.103 9.297 0.705) 18.607 2.310 ( 2.331 1.346 -0.909) 2.840 2.430 ( -0.489 -0.282 0.293) 0.636 2.514 ( 2.044 1.180 0.717) 2.466 2.709 ( -13.081 -7.553 0.043) 15.105 3.692 ( -0.682 -0.394 0.229) 0.821 3.972 ( 0.818 0.472 -0.461) 1.050 4.590 ( 1.815 1.048 0.054) 2.097 4.734 ( -1.090 -0.629 -0.211) 1.276 6.237 ( 0.984 0.568 0.477) 1.232 6.393 ( -1.581 -0.913 -0.474) 1.886 6.830 ( 1.075 0.621 0.210) 1.259 6.897 ( -0.470 -0.271 -0.347) 0.645 6.983 ( 0.824 0.476 -0.049) 0.953 13.595 ( -0.012 -0.007 -0.019) 0.023 13.913 ( 2.965 1.712 2.532) 4.258 14.106 ( -2.769 -1.599 -4.213) 5.289 14.771 ( 0.002 0.001 -0.010) 0.011 16.724 ( -1.287 -0.743 1.755) 2.299 16.889 ( -0.118 -0.068 -0.238) 0.274 ======================= Grid point 10 (6/100) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 7.129 12.347 0.000) 14.257 0.595 ( 8.386 14.525 0.000) 16.772 1.086 ( 14.406 24.951 0.000) 28.811 1.566 ( -1.012 -1.753 0.000) 2.024 1.781 ( -3.649 -6.320 0.000) 7.298 1.874 ( -1.135 -1.966 0.000) 2.271 1.903 ( -0.139 -0.241 0.000) 0.279 1.940 ( 1.482 2.568 0.000) 2.965 2.151 ( 0.253 0.438 0.000) 0.505 2.270 ( 2.980 5.162 0.000) 5.960 2.396 ( 0.950 1.646 0.000) 1.900 3.269 ( -3.837 -6.645 0.000) 7.673 3.773 ( -0.595 -1.031 0.000) 1.190 3.864 ( 1.021 1.768 0.000) 2.042 4.372 ( 2.708 4.691 0.000) 5.417 4.868 ( -1.682 -2.913 0.000) 3.364 6.172 ( 0.445 0.771 0.000) 0.890 6.519 ( -1.397 -2.420 0.000) 2.794 6.680 ( 2.685 4.650 0.000) 5.370 6.909 ( 0.270 0.468 0.000) 0.540 6.936 ( -0.398 -0.690 0.000) 0.796 13.637 ( 0.502 0.870 0.000) 1.004 13.649 ( 0.873 1.512 0.000) 1.746 14.306 ( -2.930 -5.074 0.000) 5.859 14.801 ( 2.160 3.742 0.000) 4.321 16.855 ( -2.006 -3.474 0.000) 4.011 16.907 ( -0.520 -0.901 0.000) 1.040 ======================= Grid point 11 (7/100) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 9.790 9.187 -0.974) 13.461 0.887 ( 8.406 13.523 -1.273) 15.974 1.503 ( -0.744 -0.516 -0.829) 1.227 1.591 ( 11.843 13.217 0.948) 17.772 1.646 ( -1.104 -4.604 0.226) 4.739 1.784 ( -7.204 -0.170 2.058) 7.494 1.877 ( 0.914 -3.770 -0.731) 3.948 2.029 ( 1.957 5.301 0.739) 5.699 2.184 ( 2.996 1.048 -0.850) 3.285 2.383 ( 3.895 4.045 0.217) 5.619 2.424 ( 0.875 0.531 -0.129) 1.031 3.092 ( -7.582 -8.287 0.921) 11.269 3.748 ( -1.485 0.007 0.435) 1.547 3.906 ( 2.028 0.949 -0.745) 2.360 4.480 ( 3.646 4.812 0.068) 6.038 4.802 ( -2.250 -2.856 -0.409) 3.659 6.193 ( 0.998 0.913 0.468) 1.431 6.462 ( -1.829 -3.043 -0.444) 3.578 6.775 ( 2.105 4.829 -0.165) 5.270 6.920 ( -0.532 -0.685 -0.355) 0.937 6.925 ( 1.363 -0.200 0.238) 1.398 13.625 ( -2.103 2.094 -0.046) 2.968 13.723 ( 5.875 -0.928 0.538) 5.972 14.188 ( -3.071 -7.249 -2.401) 8.231 14.890 ( -1.067 11.140 -0.589) 11.206 16.759 ( -2.087 -7.501 2.435) 8.158 16.896 ( -0.208 -0.383 -0.216) 0.486 ======================= Grid point 12 (8/100) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 9.822 6.770 -1.096) 11.980 1.152 ( 6.641 12.047 -1.936) 13.891 1.431 ( -3.158 -3.357 -0.940) 4.704 1.487 ( -4.225 -6.090 0.978) 7.476 1.634 ( -9.161 -0.580 2.181) 9.435 1.812 ( -0.185 -1.324 -0.862) 1.591 2.077 ( 16.038 9.966 1.573) 18.947 2.093 ( 0.233 5.048 0.662) 5.097 2.268 ( 4.207 1.658 -1.412) 4.738 2.434 ( 0.236 0.029 -0.032) 0.240 2.473 ( 3.129 0.831 0.593) 3.292 2.841 ( -10.964 -9.065 0.540) 14.236 3.725 ( -1.913 1.579 0.371) 2.508 3.946 ( 1.933 -0.347 -0.659) 2.072 4.579 ( 2.262 3.636 0.086) 4.283 4.743 ( -1.421 -2.055 -0.309) 2.518 6.223 ( 1.296 0.947 0.548) 1.696 6.399 ( -1.590 -2.970 -0.540) 3.412 6.838 ( 0.306 3.295 0.190) 3.315 6.903 ( -0.584 -0.468 -0.421) 0.859 6.955 ( 2.148 -0.472 -0.015) 2.199 13.613 ( -1.309 1.449 -0.031) 1.953 13.825 ( 6.969 -1.478 1.727) 7.330 14.061 ( -2.216 -8.496 -3.297) 9.379 14.975 ( -6.452 18.038 -0.829) 19.176 16.652 ( 1.241 -10.848 2.388) 11.177 16.890 ( -0.125 -0.171 -0.209) 0.298 ======================= Grid point 13 (9/100) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -1.347 2.333 0.000) 2.694 1.247 ( 0.148 -0.256 0.000) 0.295 1.386 ( 1.143 -1.980 -0.000) 2.286 1.409 ( -3.112 5.391 0.000) 6.225 1.500 ( -0.400 0.693 -0.000) 0.800 1.799 ( 0.643 -1.114 0.000) 1.286 2.111 ( -2.219 3.843 -0.000) 4.437 2.325 ( -0.042 0.072 0.000) 0.084 2.341 ( 1.527 -2.645 -0.000) 3.055 2.477 ( -0.249 0.432 -0.000) 0.499 2.521 ( -0.123 0.213 -0.000) 0.246 2.575 ( 1.278 -2.214 0.000) 2.556 3.716 ( -1.534 2.657 0.000) 3.068 3.962 ( 0.835 -1.447 -0.000) 1.670 4.619 ( -0.944 1.635 0.000) 1.888 4.719 ( 0.481 -0.833 -0.000) 0.962 6.245 ( -0.120 0.208 -0.000) 0.240 6.365 ( 0.949 -1.644 0.000) 1.898 6.857 ( -1.058 1.832 0.000) 2.116 6.894 ( -0.003 0.005 0.000) 0.006 6.974 ( 0.690 -1.196 -0.000) 1.380 13.609 ( -0.750 1.299 -0.000) 1.499 13.922 ( 0.544 -0.942 0.000) 1.087 13.956 ( 5.439 -9.421 -0.000) 10.878 15.013 ( -11.428 19.794 -0.000) 22.856 16.605 ( 6.201 -10.741 -0.000) 12.402 16.888 ( 0.017 -0.030 -0.000) 0.034 ======================= Grid point 21 (10/100) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 5.774 10.000 0.000) 11.547 1.159 ( 7.387 12.795 0.000) 14.775 1.442 ( -2.207 -3.822 0.000) 4.414 1.497 ( -3.867 -6.697 0.000) 7.733 1.761 ( -2.786 -4.826 0.000) 5.573 1.779 ( -1.141 -1.977 0.000) 2.282 1.961 ( 9.839 17.041 0.000) 19.678 2.144 ( 2.974 5.150 0.000) 5.947 2.218 ( 1.648 2.854 0.000) 3.295 2.430 ( 0.080 0.139 0.000) 0.160 2.446 ( 0.977 1.691 0.000) 1.953 2.893 ( -6.512 -11.279 0.000) 13.024 3.760 ( 0.588 1.019 0.000) 1.176 3.919 ( 0.181 0.313 0.000) 0.362 4.579 ( 2.612 4.524 0.000) 5.223 4.744 ( -1.516 -2.626 0.000) 3.032 6.216 ( 0.797 1.380 0.000) 1.594 6.397 ( -1.911 -3.310 0.000) 3.822 6.866 ( 2.066 3.578 0.000) 4.131 6.906 ( -0.369 -0.640 0.000) 0.739 6.920 ( 0.019 0.033 0.000) 0.038 13.663 ( 0.218 0.378 0.000) 0.437 13.713 ( 0.807 1.399 0.000) 1.615 14.042 ( -3.959 -6.857 0.000) 7.918 15.160 ( 8.318 14.408 0.000) 16.636 16.560 ( -6.613 -11.454 0.000) 13.226 16.890 ( -0.110 -0.190 0.000) 0.219 ======================= Grid point 22 (11/100) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 6.703 6.658 -0.278) 9.452 1.336 ( -6.277 -2.703 -0.300) 6.841 1.354 ( 1.370 1.069 -0.210) 1.751 1.435 ( 4.673 3.329 -0.353) 5.748 1.618 ( -9.146 -0.149 1.220) 9.228 1.761 ( 1.410 -3.407 -0.359) 3.705 2.205 ( -1.901 5.940 0.730) 6.279 2.273 ( 8.203 8.628 0.556) 11.918 2.303 ( 3.682 1.869 -1.206) 4.301 2.434 ( 1.305 -0.990 -1.177) 2.017 2.458 ( 2.314 -1.249 1.415) 2.986 2.644 ( -9.118 -10.024 -0.013) 13.551 3.781 ( -1.211 3.652 0.120) 3.850 3.920 ( 1.164 -2.208 -0.167) 2.502 4.647 ( 0.588 2.708 0.037) 2.771 4.705 ( -0.384 -1.470 -0.068) 1.521 6.246 ( 0.792 1.396 0.153) 1.612 6.337 ( -0.783 -3.021 -0.152) 3.125 6.895 ( -0.403 0.440 1.179) 1.321 6.898 ( -0.947 1.647 -1.202) 2.248 6.940 ( 1.864 -0.816 -0.017) 2.035 13.651 ( -1.974 2.256 -0.031) 2.998 13.772 ( 5.585 -3.417 0.421) 6.561 13.923 ( -2.455 -4.530 -0.588) 5.186 15.414 ( -4.003 24.020 -0.439) 24.355 16.346 ( 2.298 -19.008 0.619) 19.157 16.888 ( -0.032 -0.074 -0.023) 0.083 ======================= Grid point 31 (12/100) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -0.000 -0.000 0.000) 0.000 1.305 ( -1.368 -2.370 0.000) 2.736 1.305 ( 1.368 2.370 0.000) 2.736 1.497 ( -0.000 -0.000 0.000) 0.000 1.675 ( -2.454 -4.250 0.000) 4.907 1.675 ( 2.454 4.250 0.000) 4.907 2.281 ( -0.000 -0.000 0.000) 0.000 2.361 ( -2.210 -3.827 0.000) 4.419 2.361 ( 2.210 3.827 0.000) 4.419 2.434 ( -0.000 -0.000 0.000) 0.000 2.460 ( -1.217 -2.108 0.000) 2.434 2.460 ( 1.217 2.108 0.000) 2.434 3.859 ( -1.855 -3.213 0.000) 3.710 3.859 ( 1.855 3.213 0.000) 3.710 4.676 ( -0.000 -0.000 0.000) 0.000 4.689 ( -0.000 -0.000 0.000) 0.000 6.283 ( -1.124 -1.947 0.000) 2.249 6.283 ( 1.124 1.947 0.000) 2.249 6.894 ( -0.000 -0.000 0.000) 0.000 6.926 ( -0.355 -0.614 0.000) 0.709 6.926 ( 0.355 0.614 0.000) 0.709 13.704 ( -1.522 -2.637 0.000) 3.045 13.704 ( 1.522 2.637 0.000) 3.045 13.879 ( -0.000 -0.000 0.000) 0.000 15.906 ( -11.887 -20.590 0.000) 23.775 15.906 ( 11.887 20.590 0.000) 23.775 16.887 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/100) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 0.000 16.294) 16.294 0.330 ( 0.000 -0.000 16.294) 16.294 0.532 ( 0.000 0.000 25.965) 25.965 1.608 ( 0.000 0.000 0.965) 0.965 1.848 ( 0.000 0.000 3.759) 3.759 1.895 ( 0.000 -0.000 -1.902) 1.902 1.895 ( 0.000 0.000 -1.902) 1.902 2.116 ( -0.000 0.000 -3.170) 3.170 2.116 ( 0.000 -0.000 -3.170) 3.170 2.341 ( 0.000 0.000 -0.014) 0.014 2.341 ( -0.000 0.000 -0.014) 0.014 2.784 ( 0.000 0.000 -1.607) 1.607 3.738 ( 0.000 0.000 -6.002) 6.002 3.738 ( 0.000 -0.000 -6.002) 6.002 4.253 ( 0.000 0.000 -1.459) 1.459 5.994 ( 0.000 0.000 1.429) 1.429 6.163 ( 0.000 0.000 0.730) 0.730 6.163 ( 0.000 0.000 0.730) 0.730 6.593 ( 0.000 0.000 2.050) 2.050 6.593 ( 0.000 -0.000 2.050) 2.050 6.939 ( 0.000 0.000 -1.381) 1.381 13.625 ( -0.000 -0.000 1.038) 1.038 13.625 ( 0.000 -0.000 1.038) 1.038 14.731 ( 0.000 -0.000 -2.196) 2.196 14.731 ( 0.000 -0.000 -2.196) 2.196 16.423 ( 0.000 0.000 -4.021) 4.021 16.908 ( 0.000 0.000 0.917) 0.917 ======================= Grid point 92 (14/100) ======================= q-point: ( 0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 7.742 4.470 9.341) 12.929 0.425 ( 8.098 4.676 10.823) 14.303 0.870 ( 20.546 11.862 16.796) 29.068 1.578 ( -1.688 -0.975 0.213) 1.961 1.869 ( -0.010 -0.006 1.452) 1.452 1.875 ( -1.262 -0.729 -2.131) 2.581 1.904 ( 1.818 1.050 1.369) 2.507 2.117 ( -0.403 -0.233 -2.747) 2.787 2.131 ( -7.500 -4.330 8.906) 12.422 2.164 ( 3.207 1.851 -1.465) 3.982 2.353 ( 1.570 0.906 -0.671) 1.933 3.052 ( 8.091 4.671 -17.426) 19.773 3.736 ( -0.649 -0.375 -5.643) 5.693 3.749 ( 1.242 0.717 -6.815) 6.964 4.290 ( 3.062 1.768 -1.461) 3.825 5.317 ( -19.527 -11.274 22.431) 31.805 6.178 ( 0.788 0.455 1.076) 1.409 6.570 ( -1.636 -0.944 1.756) 2.579 6.574 ( 4.666 2.694 -4.457) 6.992 6.756 ( 10.537 6.084 -5.546) 13.372 6.932 ( -0.522 -0.301 -1.296) 1.429 13.620 ( -0.312 -0.180 1.028) 1.089 13.644 ( 1.918 1.108 0.847) 2.372 14.570 ( -8.798 -5.080 11.446) 15.304 14.735 ( 0.269 0.155 -2.228) 2.250 16.615 ( 7.619 4.399 -20.377) 22.195 16.903 ( -0.327 -0.189 0.702) 0.797 ======================= Grid point 93 (15/100) ======================= q-point: ( 0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 12.533 7.236 1.045) 14.510 0.650 ( 10.460 6.039 5.236) 13.164 1.354 ( 18.763 10.833 8.752) 23.366 1.542 ( -0.503 -0.290 0.094) 0.588 1.809 ( -4.554 -2.629 0.005) 5.259 1.815 ( -3.966 -2.290 1.372) 4.781 1.987 ( 3.882 2.241 2.891) 5.334 2.003 ( -3.118 -1.800 7.748) 8.543 2.121 ( 1.399 0.808 -3.047) 3.448 2.277 ( 5.524 3.189 -2.754) 6.947 2.398 ( 1.994 1.151 -0.641) 2.390 3.087 ( -3.711 -2.143 -12.697) 13.401 3.708 ( -1.637 -0.945 -5.616) 5.926 3.791 ( 2.313 1.336 -7.205) 7.684 4.386 ( 4.848 2.799 -1.489) 5.793 5.033 ( -7.420 -4.284 15.515) 17.724 6.200 ( 1.109 0.640 1.279) 1.810 6.520 ( -2.548 -1.471 1.591) 3.345 6.670 ( 4.178 2.412 -2.257) 5.326 6.902 ( 2.440 1.409 -1.324) 3.113 6.922 ( 0.609 0.352 -0.581) 0.912 13.612 ( -0.303 -0.175 1.052) 1.109 13.721 ( 4.654 2.687 0.430) 5.392 14.379 ( -7.795 -4.501 10.529) 13.852 14.742 ( 0.280 0.162 -2.273) 2.296 16.695 ( 0.249 0.144 -17.783) 17.786 16.896 ( -0.252 -0.146 0.331) 0.441 ======================= Grid point 94 (16/100) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 10.402 6.006 1.988) 12.175 0.925 ( 12.389 7.153 -0.420) 14.312 1.447 ( -2.944 -1.700 -0.989) 3.541 1.668 ( -4.990 -2.881 1.788) 6.033 1.693 ( -6.335 -3.658 3.079) 7.937 1.812 ( 10.227 5.905 5.605) 13.072 1.989 ( 4.857 2.804 4.646) 7.283 2.046 ( 1.157 0.668 -0.041) 1.336 2.197 ( 4.622 2.668 -0.918) 5.415 2.402 ( 4.679 2.701 -3.161) 6.259 2.435 ( 1.019 0.589 0.010) 1.177 2.926 ( -9.434 -5.447 -7.919) 13.468 3.665 ( -1.905 -1.100 -5.940) 6.334 3.849 ( 2.392 1.381 -7.248) 7.757 4.498 ( 4.377 2.527 -1.604) 5.303 4.910 ( -3.623 -2.092 12.223) 12.919 6.228 ( 1.245 0.719 1.245) 1.901 6.457 ( -2.640 -1.524 1.664) 3.474 6.760 ( 3.206 1.851 -2.233) 4.323 6.899 ( -0.431 -0.249 -0.750) 0.900 6.975 ( 2.087 1.205 2.082) 3.185 13.607 ( -0.104 -0.060 1.084) 1.090 13.858 ( 7.002 4.043 1.311) 8.191 14.203 ( -7.156 -4.132 6.984) 10.819 14.746 ( 0.109 0.063 -2.295) 2.298 16.660 ( -2.824 -1.630 -14.903) 15.256 16.891 ( -0.139 -0.080 0.100) 0.189 ======================= Grid point 95 (17/100) ======================= q-point: ( 0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 8.688 5.016 0.408) 10.040 1.197 ( 10.599 6.119 0.714) 12.260 1.375 ( -3.260 -1.882 -0.221) 3.771 1.529 ( -7.290 -4.209 4.042) 9.338 1.536 ( -5.195 -3.000 2.001) 6.324 1.866 ( -0.413 -0.239 5.204) 5.226 2.056 ( -0.135 -0.078 -1.727) 1.734 2.268 ( 12.294 7.098 -1.297) 14.255 2.299 ( 3.495 2.018 0.534) 4.071 2.442 ( -0.423 -0.244 0.602) 0.775 2.469 ( -0.050 -0.029 -5.270) 5.271 2.682 ( -9.518 -5.495 -2.216) 11.212 3.628 ( -1.108 -0.640 -6.470) 6.596 3.895 ( 1.416 0.818 -7.002) 7.191 4.573 ( 1.707 0.985 -1.762) 2.644 4.856 ( -1.021 -0.589 11.482) 11.542 6.250 ( 0.278 0.160 0.765) 0.829 6.411 ( -0.867 -0.501 2.182) 2.401 6.806 ( 0.686 0.396 -2.859) 2.967 6.899 ( 0.491 0.284 0.854) 1.025 7.010 ( 0.833 0.481 2.614) 2.785 13.607 ( 0.019 0.011 1.115) 1.115 14.035 ( 4.902 2.830 8.575) 10.274 14.053 ( -2.730 -1.576 -0.418) 3.180 14.748 ( 0.016 0.009 -2.291) 2.291 16.583 ( -3.302 -1.907 -14.824) 15.307 16.890 ( 0.048 0.027 -0.058) 0.080 ======================= Grid point 96 (18/100) ======================= q-point: (-0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -5.022 -2.899 4.322) 7.232 1.228 ( -8.475 -4.893 3.092) 10.263 1.417 ( 5.729 3.308 0.642) 6.647 1.447 ( 3.694 2.133 0.124) 4.267 1.495 ( 3.072 1.773 0.190) 3.552 1.873 ( 1.396 0.806 5.442) 5.676 2.041 ( -1.085 -0.626 -2.075) 2.423 2.224 ( -14.873 -8.587 -4.667) 17.797 2.331 ( -1.335 -0.771 1.837) 2.398 2.431 ( 0.070 0.040 0.068) 0.105 2.461 ( -0.629 -0.363 -3.929) 3.996 2.682 ( 8.348 4.820 -2.086) 9.862 3.619 ( 0.364 0.210 -6.903) 6.916 3.909 ( -0.234 -0.135 -6.579) 6.585 4.571 ( -1.856 -1.072 -1.831) 2.819 4.863 ( 1.584 0.914 11.648) 11.791 6.233 ( -1.429 -0.825 0.214) 1.664 6.427 ( 1.997 1.153 2.716) 3.563 6.801 ( -0.897 -0.518 -2.838) 3.021 6.913 ( 0.515 0.297 1.504) 1.617 7.008 ( -1.021 -0.589 2.300) 2.584 13.607 ( 0.042 0.024 1.149) 1.150 13.920 ( -4.995 -2.884 2.508) 6.289 14.230 ( 7.822 4.516 8.228) 12.218 14.748 ( 0.012 0.007 -2.281) 2.281 16.524 ( -1.446 -0.835 -17.106) 17.187 16.893 ( 0.135 0.078 -0.196) 0.251 ======================= Grid point 97 (19/100) ======================= q-point: (-0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -11.887 -6.863 2.515) 13.955 0.995 ( -11.003 -6.352 6.979) 14.496 1.492 ( 2.056 1.187 -0.149) 2.379 1.598 ( 7.132 4.117 -1.881) 8.447 1.626 ( 5.269 3.042 0.996) 6.165 1.808 ( -16.567 -9.565 1.820) 19.217 1.952 ( 2.436 1.407 5.431) 6.116 2.006 ( -1.935 -1.117 -1.397) 2.635 2.254 ( -4.462 -2.576 1.521) 5.373 2.388 ( -4.679 -2.701 -3.275) 6.318 2.436 ( -0.160 -0.093 -0.057) 0.194 2.889 ( 8.054 4.650 -8.307) 12.470 3.642 ( 1.485 0.857 -7.029) 7.235 3.884 ( -1.859 -1.073 -6.228) 6.587 4.494 ( -4.398 -2.539 -1.748) 5.370 4.928 ( 3.982 2.299 12.559) 13.375 6.198 ( -1.440 -0.831 0.065) 1.664 6.486 ( 2.783 1.607 2.781) 4.250 6.766 ( -2.227 -1.285 -1.826) 3.154 6.918 ( -0.132 -0.076 0.481) 0.504 6.967 ( -2.231 -1.288 1.292) 2.881 13.609 ( 0.138 0.080 1.170) 1.180 13.811 ( -4.394 -2.537 1.345) 5.249 14.396 ( 6.331 3.655 12.787) 14.729 14.747 ( -0.094 -0.054 -2.268) 2.271 16.522 ( 1.230 0.710 -20.040) 20.090 16.895 ( 0.090 0.052 -0.281) 0.300 ======================= Grid point 98 (20/100) ======================= q-point: (-0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -13.276 -7.665 2.327) 15.506 0.727 ( -11.576 -6.683 8.944) 16.083 1.312 ( -20.266 -11.700 6.865) 24.387 1.548 ( 1.025 0.592 -0.070) 1.186 1.750 ( 5.682 3.281 -2.109) 6.892 1.789 ( 5.850 3.378 1.164) 6.855 1.950 ( -2.845 -1.643 0.703) 3.360 2.026 ( 2.659 1.535 7.273) 7.895 2.154 ( -3.528 -2.037 -0.625) 4.121 2.273 ( -4.512 -2.605 -2.313) 5.700 2.417 ( -1.373 -0.793 0.088) 1.588 3.035 ( 3.961 2.287 -13.493) 14.247 3.681 ( 1.720 0.993 -6.873) 7.155 3.830 ( -2.615 -1.510 -6.149) 6.850 4.383 ( -4.750 -2.742 -1.592) 5.711 5.053 ( 7.166 4.137 15.577) 17.638 6.171 ( -0.810 -0.467 0.118) 0.942 6.546 ( 2.224 1.284 2.645) 3.686 6.695 ( -3.679 -2.124 -0.510) 4.279 6.885 ( -3.486 -2.013 -2.689) 4.841 6.932 ( -0.293 -0.169 -0.187) 0.387 13.614 ( 0.292 0.169 1.149) 1.197 13.716 ( -3.668 -2.118 0.958) 4.342 14.524 ( 4.657 2.689 14.636) 15.592 14.743 ( -0.284 -0.164 -2.240) 2.264 16.566 ( 1.868 1.078 -21.876) 21.983 16.897 ( 0.065 0.037 -0.066) 0.100 ======================= Grid point 99 (21/100) ======================= q-point: (-0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( -10.350 -5.975 7.253) 13.980 0.473 ( -9.588 -5.536 12.560) 16.743 0.839 ( -19.024 -10.984 16.521) 27.487 1.579 ( 1.531 0.884 0.299) 1.793 1.854 ( 3.004 1.734 -1.749) 3.885 1.882 ( -2.543 -1.468 2.675) 3.972 1.891 ( 1.870 1.079 -0.408) 2.197 2.095 ( 4.503 2.600 4.549) 6.908 2.107 ( -0.480 -0.277 -2.882) 2.935 2.201 ( -0.887 -0.512 2.579) 2.775 2.377 ( -1.911 -1.103 0.205) 2.216 3.027 ( -6.362 -3.673 -17.477) 18.958 3.717 ( 1.277 0.737 -6.495) 6.660 3.771 ( -2.200 -1.270 -6.140) 6.645 4.289 ( -2.990 -1.726 -1.483) 3.758 5.324 ( 18.874 10.897 22.196) 31.107 6.160 ( -0.132 -0.076 0.365) 0.396 6.585 ( 1.032 0.596 2.378) 2.660 6.606 ( -4.263 -2.461 -1.700) 5.207 6.731 ( -11.283 -6.514 -8.236) 15.413 6.934 ( 0.280 0.162 -1.178) 1.222 13.621 ( 0.262 0.151 1.090) 1.131 13.647 ( -2.084 -1.203 0.924) 2.578 14.625 ( 4.612 2.663 11.580) 12.746 14.735 ( -0.293 -0.169 -2.205) 2.230 16.562 ( -3.696 -2.134 -20.644) 21.080 16.901 ( 0.375 0.217 0.610) 0.749 ======================= Grid point 101 (22/100) ======================= q-point: ( 0.11 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 4.755 12.463 4.152) 13.971 0.637 ( 4.514 14.125 6.319) 16.119 1.204 ( 13.580 19.429 10.421) 25.894 1.551 ( -1.147 -1.473 -0.373) 1.904 1.790 ( -2.218 -6.726 -0.236) 7.087 1.856 ( 0.238 -2.347 -0.710) 2.464 1.953 ( 3.440 2.880 3.060) 5.431 2.027 ( -2.457 -2.315 6.521) 7.343 2.125 ( -0.664 0.470 -1.436) 1.651 2.244 ( 2.717 5.046 -2.052) 6.087 2.396 ( 0.173 2.222 -0.221) 2.239 3.078 ( 0.803 -2.783 -14.571) 14.856 3.707 ( 0.432 -1.637 -6.364) 6.585 3.794 ( -0.261 2.728 -6.478) 7.034 4.356 ( 2.739 4.547 -1.551) 5.530 5.094 ( -5.889 -8.669 17.148) 20.097 6.179 ( 1.432 0.197 0.676) 1.595 6.540 ( -2.281 -1.878 2.034) 3.587 6.670 ( 1.538 5.201 -1.396) 5.600 6.865 ( 3.284 3.892 -2.893) 5.857 6.926 ( -0.536 -0.195 -0.864) 1.035 13.638 ( 0.540 0.815 0.485) 1.091 13.664 ( 0.822 1.812 1.465) 2.471 14.467 ( -8.378 -5.385 12.212) 15.759 14.779 ( 1.420 4.049 -2.049) 4.755 16.625 ( 3.849 -3.216 -20.159) 20.773 16.897 ( -0.133 -0.233 0.230) 0.354 ======================= Grid point 102 (23/100) ======================= q-point: ( 0.22 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 7.947 9.474 2.674) 12.651 0.886 ( 6.561 14.446 1.462) 15.933 1.477 ( -1.868 -0.825 -0.906) 2.234 1.646 ( 3.973 3.350 3.077) 6.040 1.676 ( 6.510 1.756 3.556) 7.623 1.823 ( -3.631 0.059 1.334) 3.868 1.940 ( -0.362 -4.206 6.289) 7.575 2.066 ( 1.112 5.314 2.409) 5.939 2.138 ( 3.095 0.765 -2.831) 4.263 2.356 ( 3.900 4.036 -2.561) 6.169 2.424 ( 0.928 1.091 -0.030) 1.433 2.989 ( -4.859 -7.051 -9.806) 13.019 3.691 ( -1.079 -0.496 -6.036) 6.152 3.825 ( 1.318 1.598 -7.031) 7.330 4.463 ( 3.713 4.527 -1.701) 6.097 4.948 ( -3.954 -3.932 13.088) 14.226 6.209 ( 1.571 0.486 1.057) 1.955 6.476 ( -2.315 -2.634 1.779) 3.932 6.753 ( 1.802 4.772 -2.179) 5.547 6.908 ( -0.630 0.190 -0.613) 0.899 6.941 ( 2.439 0.694 1.387) 2.891 13.634 ( -1.826 1.972 0.972) 2.858 13.741 ( 6.491 -0.404 1.193) 6.612 14.270 ( -7.147 -6.252 9.462) 13.405 14.852 ( -1.636 10.341 -3.118) 10.924 16.610 ( 1.372 -8.044 -16.116) 18.064 16.892 ( -0.178 -0.238 -0.006) 0.297 ======================= Grid point 103 (24/100) ======================= q-point: ( 0.33 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 8.901 7.267 1.010) 11.535 1.142 ( 6.584 12.552 0.415) 14.180 1.411 ( -2.826 -1.854 -0.716) 3.455 1.516 ( -3.714 -7.575 1.789) 8.624 1.703 ( -9.096 0.262 4.022) 9.949 1.850 ( 0.890 -2.056 4.734) 5.237 2.096 ( -0.468 4.459 -1.307) 4.670 2.101 ( 12.923 7.489 1.198) 14.985 2.242 ( 5.277 1.822 -0.099) 5.583 2.433 ( 0.893 -0.115 -1.597) 1.833 2.451 ( 2.138 1.041 -1.339) 2.729 2.786 ( -9.018 -7.897 -5.329) 13.118 3.665 ( -2.142 1.238 -6.285) 6.754 3.865 ( 2.101 0.057 -7.130) 7.433 4.559 ( 2.321 3.223 -1.890) 4.399 4.868 ( -1.816 -1.945 11.715) 12.013 6.241 ( 1.217 0.681 1.110) 1.783 6.413 ( -1.481 -2.655 1.853) 3.560 6.813 ( 0.450 2.666 -2.990) 4.031 6.902 ( -0.290 0.752 0.716) 1.079 6.984 ( 2.086 -0.181 2.699) 3.416 13.624 ( -1.268 1.522 1.157) 2.294 13.870 ( 9.466 -2.490 1.805) 9.953 14.097 ( -5.510 -5.634 7.282) 10.730 14.925 ( -5.681 16.523 -4.010) 17.927 16.528 ( 1.036 -11.201 -14.031) 17.984 16.888 ( 0.015 -0.233 -0.141) 0.273 ======================= Grid point 104 (25/100) ======================= q-point: ( 0.44 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 3.217 4.040 0.165) 5.167 1.281 ( 0.146 -1.178 3.009) 3.234 1.402 ( 1.908 7.991 -0.561) 8.234 1.408 ( -1.393 -3.427 1.593) 4.028 1.538 ( -6.600 -0.552 3.603) 7.539 1.845 ( 1.496 -1.628 4.530) 5.041 2.092 ( -2.901 3.352 -2.179) 4.940 2.306 ( -0.998 -2.816 -2.264) 3.749 2.337 ( 1.290 0.413 0.174) 1.366 2.425 ( 2.680 -1.176 -4.563) 5.422 2.477 ( -3.148 1.160 -1.947) 3.879 2.601 ( 1.568 -1.648 1.005) 2.487 3.647 ( -1.872 2.423 -6.738) 7.401 3.892 ( 1.400 -1.188 -6.839) 7.081 4.596 ( -0.796 1.218 -2.003) 2.476 4.845 ( 0.565 -0.479 11.532) 11.556 6.251 ( -0.873 0.074 0.647) 1.089 6.390 ( 1.662 -1.452 2.372) 3.240 6.825 ( -1.018 1.178 -3.372) 3.714 6.912 ( 0.204 1.009 1.931) 2.188 7.003 ( 0.537 -1.146 2.639) 2.927 13.621 ( -0.776 1.390 1.211) 2.000 13.934 ( -0.991 -7.809 1.201) 7.963 14.045 ( 8.222 -1.478 8.396) 11.844 14.974 ( -9.740 19.025 -3.745) 21.699 16.448 ( 3.374 -10.984 -14.853) 18.778 16.888 ( 0.235 -0.215 -0.225) 0.390 ======================= Grid point 106 (26/100) ======================= q-point: (-0.44 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -9.524 -6.057 3.379) 11.782 1.221 ( -14.011 -0.440 4.465) 14.712 1.437 ( 5.984 0.310 -0.324) 6.000 1.478 ( 5.579 1.360 0.016) 5.743 1.620 ( 4.597 8.081 0.360) 9.304 1.879 ( 3.231 -0.316 5.545) 6.425 2.035 ( -13.113 -6.188 -2.299) 14.681 2.076 ( -6.655 1.512 -1.442) 6.975 2.292 ( -3.681 -3.493 1.580) 5.315 2.429 ( -1.557 -1.666 -3.223) 3.948 2.441 ( -0.719 0.191 0.247) 0.784 2.773 ( 10.010 3.755 -5.264) 11.916 3.651 ( -0.597 2.501 -6.950) 7.410 3.886 ( -0.182 -1.980 -6.480) 6.778 4.556 ( -4.052 -0.355 -1.968) 4.519 4.877 ( 3.089 0.432 11.909) 12.311 6.221 ( -1.837 -0.255 0.391) 1.896 6.432 ( 3.641 -0.503 2.544) 4.470 6.809 ( -2.159 1.076 -2.932) 3.797 6.922 ( -0.105 0.645 1.789) 1.904 6.978 ( -1.165 -2.246 2.033) 3.246 13.625 ( -0.641 1.840 1.167) 2.271 13.826 ( -2.458 -5.933 1.731) 6.652 14.196 ( 11.025 -3.795 9.514) 15.049 14.958 ( -11.356 14.292 -2.459) 18.419 16.444 ( 5.808 -5.458 -17.372) 19.113 16.891 ( 0.311 -0.202 -0.264) 0.456 ======================= Grid point 107 (27/100) ======================= q-point: (-0.33 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -11.713 -5.273 3.888) 13.421 0.939 ( -15.666 -2.696 4.228) 16.449 1.496 ( 1.199 -0.604 -0.708) 1.518 1.611 ( -5.643 0.315 2.197) 6.063 1.659 ( -5.457 -2.403 1.437) 6.134 1.769 ( 3.069 6.124 0.049) 6.850 1.953 ( 3.782 -1.224 5.751) 6.991 2.034 ( -3.693 3.063 1.106) 4.924 2.179 ( -3.312 -4.405 -0.345) 5.522 2.350 ( -5.410 -0.749 -2.558) 6.031 2.429 ( -0.907 -0.535 0.160) 1.065 2.963 ( 7.601 2.745 -10.201) 13.014 3.674 ( 0.679 1.873 -6.796) 7.082 3.848 ( -1.646 -2.117 -6.331) 6.875 4.460 ( -5.786 -0.761 -1.774) 6.099 4.959 ( 5.669 0.530 13.242) 14.414 6.192 ( -1.471 0.336 0.389) 1.559 6.492 ( 3.657 -0.697 2.397) 4.427 6.762 ( -4.257 0.285 -1.712) 4.598 6.919 ( -1.366 0.166 0.169) 1.386 6.932 ( -0.846 -1.665 0.630) 1.971 13.635 ( -0.799 2.490 0.945) 2.781 13.731 ( -2.302 -4.510 1.477) 5.275 14.344 ( 10.397 -4.425 11.334) 16.004 14.876 ( -8.868 5.477 -1.787) 10.575 16.528 ( 5.226 1.587 -19.155) 19.919 16.894 ( 0.246 -0.148 -0.198) 0.349 ======================= Grid point 112 (28/100) ======================= q-point: ( 0.22 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 4.368 10.077 2.360) 11.234 1.184 ( 5.079 14.248 2.137) 15.276 1.433 ( -2.521 -2.948 -0.633) 3.931 1.505 ( -3.065 -7.064 0.713) 7.734 1.770 ( 3.274 -4.797 0.779) 5.859 1.843 ( -6.041 -2.982 6.007) 9.026 1.969 ( 10.459 13.418 0.851) 17.034 2.155 ( 6.263 1.669 -1.383) 6.627 2.195 ( -2.449 6.521 0.502) 6.984 2.415 ( 1.215 1.293 -2.677) 3.212 2.440 ( 0.222 0.542 0.668) 0.889 2.820 ( -4.801 -9.383 -6.410) 12.336 3.692 ( 1.094 0.583 -6.597) 6.712 3.849 ( -0.610 0.693 -6.802) 6.864 4.554 ( 2.497 4.148 -2.088) 5.273 4.878 ( -1.999 -2.846 11.984) 12.478 6.225 ( 1.410 1.212 0.935) 2.081 6.418 ( -2.441 -3.031 2.047) 4.397 6.827 ( 1.320 1.984 -3.610) 4.325 6.929 ( -1.257 2.054 1.741) 2.972 6.945 ( 1.795 -0.173 2.543) 3.117 13.670 ( 0.230 0.691 0.789) 1.074 13.737 ( 1.552 1.077 2.169) 2.877 14.137 ( -6.355 -6.578 8.897) 12.760 15.114 ( 6.154 14.216 -4.443) 16.116 16.402 ( -3.068 -11.628 -14.994) 19.221 16.887 ( -0.222 -0.199 -0.295) 0.420 ======================= Grid point 113 (29/100) ======================= q-point: ( 0.33 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 5.976 6.853 0.881) 9.135 1.338 ( -3.706 0.378 0.914) 3.835 1.370 ( -0.249 -3.007 1.219) 3.254 1.444 ( 3.277 7.149 0.678) 7.894 1.682 ( -9.284 -2.157 4.998) 10.762 1.778 ( 3.047 -4.302 2.160) 5.697 2.196 ( -3.344 5.181 -2.845) 6.791 2.253 ( 9.429 5.994 -2.231) 11.394 2.283 ( 3.488 3.179 0.937) 4.811 2.403 ( -1.839 -3.124 -2.590) 4.455 2.466 ( 3.183 0.738 -0.052) 3.268 2.622 ( -6.759 -8.039 -1.748) 10.647 3.714 ( -1.295 3.356 -6.679) 7.586 3.846 ( 1.225 -1.960 -6.995) 7.367 4.616 ( 0.627 2.154 -2.262) 3.186 4.836 ( -0.486 -1.108 11.551) 11.614 6.261 ( 0.712 1.404 1.252) 2.011 6.356 ( -0.698 -2.901 1.940) 3.560 6.847 ( -0.183 0.751 -4.000) 4.074 6.931 ( -0.732 1.747 2.493) 3.131 6.973 ( 1.497 -0.771 3.014) 3.452 13.664 ( -1.819 2.373 1.336) 3.275 13.794 ( 5.161 -4.124 1.648) 6.809 14.003 ( -2.379 -3.426 8.241) 9.237 15.340 ( -3.703 22.966 -6.664) 24.199 16.223 ( 2.134 -18.494 -12.438) 22.390 16.883 ( 0.006 -0.159 -0.418) 0.447 ======================= Grid point 114 (30/100) ======================= q-point: (-0.56 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -8.537 -3.045 1.971) 9.276 1.332 ( 5.953 2.534 -0.257) 6.475 1.378 ( 1.359 -0.257 1.153) 1.800 1.478 ( -9.869 -2.488 3.559) 10.782 1.622 ( 4.737 9.361 1.304) 10.572 1.798 ( 3.778 -3.473 3.483) 6.202 2.169 ( -5.421 3.586 -3.187) 7.239 2.246 ( -9.900 -0.911 -2.357) 10.217 2.315 ( -2.748 -3.396 1.429) 4.596 2.399 ( 3.601 -0.311 -3.736) 5.198 2.462 ( -2.357 -1.679 0.824) 3.009 2.621 ( 10.091 1.740 -1.816) 10.400 3.709 ( -2.647 2.927 -6.868) 7.921 3.852 ( 1.614 -2.249 -6.805) 7.346 4.616 ( -2.240 0.568 -2.270) 3.240 4.838 ( 1.385 -0.232 11.578) 11.663 6.256 ( -1.988 0.394 1.062) 2.288 6.361 ( 3.273 -1.153 2.128) 4.071 6.845 ( -0.783 0.668 -3.933) 4.066 6.938 ( -0.370 1.459 2.826) 3.202 6.970 ( -0.437 -1.879 2.692) 3.312 13.665 ( -1.116 2.809 1.311) 3.295 13.786 ( 0.149 -5.686 1.729) 5.945 14.018 ( 5.884 -1.079 8.460) 10.361 15.357 ( -16.801 14.185 -5.930) 22.774 16.200 ( 12.904 -10.114 -13.400) 21.175 16.884 ( 0.198 -0.122 -0.420) 0.480 ======================= Grid point 122 (31/100) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 0.000 -0.000 1.349) 1.349 1.308 ( -1.206 -2.411 0.332) 2.716 1.308 ( 1.206 2.411 0.332) 2.716 1.578 ( -0.000 -0.000 7.281) 7.281 1.681 ( -2.294 -4.588 0.531) 5.157 1.681 ( 2.294 4.588 0.531) 5.157 2.294 ( -1.812 -3.625 -4.954) 6.400 2.294 ( 1.812 3.625 -4.954) 6.400 2.318 ( 0.000 -0.000 3.372) 3.372 2.379 ( -0.000 -0.000 -4.674) 4.674 2.489 ( -1.359 -2.717 1.545) 3.408 2.489 ( 1.359 2.717 1.545) 3.408 3.788 ( -1.640 -3.280 -6.897) 7.811 3.788 ( 1.640 3.280 -6.897) 7.811 4.639 ( -0.000 -0.000 -2.289) 2.289 4.825 ( -0.000 -0.000 11.373) 11.373 6.300 ( -1.119 -2.239 1.673) 3.011 6.300 ( 1.119 2.239 1.673) 3.011 6.854 ( -0.000 -0.000 -3.950) 3.950 6.957 ( -0.357 -0.714 2.907) 3.015 6.957 ( 0.357 0.714 2.907) 3.015 13.720 ( -1.414 -2.829 1.565) 3.528 13.720 ( 1.414 2.829 1.565) 3.528 13.965 ( -0.000 -0.000 8.251) 8.251 15.806 ( -9.873 -19.745 -9.675) 24.103 15.806 ( 9.873 19.745 -9.675) 24.103 16.882 ( -0.000 -0.000 -0.522) 0.522 ======================= Grid point 182 (32/100) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 0.000 15.891) 15.891 0.654 ( 0.000 -0.000 15.891) 15.891 1.035 ( 0.000 0.000 23.770) 23.770 1.636 ( 0.000 0.000 1.756) 1.756 1.844 ( 0.000 -0.000 -2.955) 2.955 1.844 ( -0.000 0.000 -2.955) 2.955 1.950 ( 0.000 0.000 6.058) 6.058 2.046 ( 0.000 0.000 -3.273) 3.273 2.046 ( 0.000 0.000 -3.273) 3.273 2.332 ( 0.000 0.000 -0.931) 0.931 2.332 ( 0.000 -0.000 -0.931) 0.931 2.732 ( 0.000 0.000 -3.617) 3.617 3.564 ( -0.000 -0.000 -11.051) 11.051 3.564 ( 0.000 -0.000 -11.051) 11.051 4.212 ( 0.000 0.000 -2.520) 2.520 6.043 ( 0.000 0.000 3.507) 3.507 6.183 ( 0.000 0.000 1.096) 1.096 6.183 ( 0.000 0.000 1.096) 1.096 6.648 ( 0.000 -0.000 3.179) 3.179 6.648 ( -0.000 0.000 3.179) 3.179 6.891 ( 0.000 0.000 -3.476) 3.476 13.654 ( 0.000 0.000 1.849) 1.849 13.654 ( 0.000 -0.000 1.849) 1.849 14.670 ( 0.000 0.000 -3.715) 3.715 14.670 ( -0.000 0.000 -3.715) 3.715 16.323 ( -0.000 0.000 -5.505) 5.505 16.925 ( 0.000 0.000 0.551) 0.551 ======================= Grid point 183 (33/100) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.335 0.193 16.156) 16.161 0.676 ( 3.442 1.987 13.272) 13.855 1.233 ( 13.952 8.055 18.315) 24.393 1.597 ( -2.551 -1.473 1.509) 3.310 1.822 ( -0.699 -0.404 -3.062) 3.166 1.855 ( -0.128 -0.074 -1.721) 1.727 1.987 ( 3.089 1.784 5.545) 6.594 2.056 ( -0.278 -0.161 -2.744) 2.763 2.089 ( 3.739 2.159 -3.142) 5.339 2.276 ( -4.541 -2.622 3.673) 6.402 2.334 ( 1.229 0.710 -1.256) 1.895 2.792 ( 3.313 1.913 -9.677) 10.406 3.565 ( 0.890 0.514 -11.282) 11.329 3.568 ( -0.512 -0.296 -10.841) 10.857 4.248 ( 3.012 1.739 -2.577) 4.328 5.653 ( -16.373 -9.453 12.544) 22.688 6.201 ( 0.941 0.543 1.179) 1.603 6.472 ( 8.917 5.148 -3.869) 10.999 6.621 ( -1.748 -1.009 3.135) 3.728 6.739 ( 7.077 4.086 1.433) 8.296 6.891 ( 0.004 0.002 -2.853) 2.853 13.650 ( -0.290 -0.168 1.862) 1.892 13.674 ( 1.698 0.980 1.975) 2.782 14.673 ( 0.227 0.131 -3.740) 3.749 14.691 ( -0.368 -0.212 1.248) 1.319 16.293 ( -1.387 -0.801 -11.951) 12.058 16.916 ( -0.586 -0.338 0.472) 0.825 ======================= Grid point 184 (34/100) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 6.771 3.909 9.302) 12.152 0.797 ( 6.553 3.783 8.780) 11.590 1.500 ( 0.088 0.051 2.794) 2.796 1.619 ( 11.579 6.685 9.250) 16.258 1.797 ( -1.201 -0.693 -0.740) 1.571 1.835 ( -1.844 -1.065 0.491) 2.185 2.028 ( -0.779 -0.450 -0.584) 1.073 2.096 ( 4.986 2.879 2.603) 6.319 2.139 ( -2.067 -1.193 3.279) 4.056 2.228 ( 3.194 1.844 -0.092) 3.689 2.380 ( 2.394 1.382 -1.121) 2.983 2.819 ( -1.390 -0.802 -12.633) 12.735 3.540 ( -1.793 -1.035 -10.850) 11.046 3.602 ( 2.133 1.231 -11.419) 11.681 4.342 ( 4.727 2.729 -2.744) 6.109 5.359 ( -9.038 -5.218 15.694) 18.848 6.226 ( 1.148 0.663 1.211) 1.796 6.569 ( -2.543 -1.468 3.157) 4.312 6.611 ( 4.320 2.494 -3.370) 6.020 6.870 ( 1.553 0.897 -1.978) 2.670 6.927 ( 4.636 2.676 1.159) 5.477 13.643 ( -0.270 -0.156 1.904) 1.929 13.742 ( 4.348 2.510 1.747) 5.316 14.605 ( -6.666 -3.848 9.884) 12.527 14.679 ( 0.243 0.140 -3.791) 3.801 16.276 ( -0.421 -0.243 -21.241) 21.247 16.902 ( -0.585 -0.338 0.149) 0.692 ======================= Grid point 185 (35/100) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 10.434 6.024 2.662) 12.339 0.967 ( 7.755 4.478 4.711) 10.119 1.442 ( -2.896 -1.672 0.068) 3.345 1.698 ( -3.879 -2.240 1.156) 4.626 1.760 ( -4.580 -2.645 3.399) 6.287 1.958 ( 10.109 5.836 8.174) 14.251 2.013 ( -0.386 -0.223 -2.221) 2.266 2.089 ( 0.171 0.099 4.604) 4.609 2.222 ( 5.367 3.098 2.526) 6.692 2.321 ( 3.217 1.857 -3.997) 5.457 2.432 ( 1.849 1.067 -0.082) 2.136 2.738 ( -4.986 -2.879 -9.565) 11.164 3.490 ( -2.347 -1.355 -11.206) 11.529 3.656 ( 2.303 1.329 -11.608) 11.909 4.451 ( 4.210 2.431 -2.969) 5.696 5.209 ( -4.261 -2.460 16.195) 16.926 6.253 ( 1.084 0.626 1.154) 1.702 6.509 ( -2.426 -1.401 3.283) 4.316 6.687 ( 2.115 1.221 -5.049) 5.609 6.895 ( 1.476 0.852 0.544) 1.790 7.026 ( 3.225 1.862 2.745) 4.626 13.639 ( -0.081 -0.047 1.933) 1.935 13.879 ( 7.220 4.168 1.231) 8.427 14.419 ( -8.312 -4.799 12.590) 15.831 14.683 ( 0.099 0.057 -3.820) 3.822 16.250 ( -2.089 -1.206 -23.874) 23.995 16.890 ( -0.434 -0.250 -0.266) 0.567 ======================= Grid point 186 (36/100) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 7.682 4.435 1.902) 9.071 1.195 ( 10.823 6.249 -0.553) 12.510 1.388 ( -1.740 -1.004 1.107) 2.294 1.576 ( -6.015 -3.473 1.735) 7.159 1.626 ( -6.636 -3.831 5.489) 9.426 2.003 ( -0.905 -0.523 7.535) 7.607 2.006 ( -0.398 -0.230 -2.512) 2.554 2.238 ( 4.859 2.806 -1.982) 5.951 2.332 ( 3.851 2.223 1.675) 4.752 2.345 ( -0.269 -0.155 -4.880) 4.890 2.456 ( -0.031 -0.018 1.404) 1.404 2.632 ( -2.801 -1.617 -2.677) 4.198 3.441 ( -1.596 -0.921 -11.817) 11.960 3.702 ( 1.493 0.862 -11.777) 11.903 4.522 ( 1.604 0.926 -3.139) 3.644 5.148 ( -1.092 -0.630 16.372) 16.421 6.267 ( -0.094 -0.054 0.983) 0.989 6.471 ( -0.476 -0.275 3.508) 3.551 6.712 ( 0.246 0.142 -6.367) 6.373 6.936 ( 1.694 0.978 2.687) 3.324 7.074 ( 0.901 0.520 3.429) 3.584 13.638 ( 0.041 0.024 1.947) 1.947 14.041 ( 3.853 2.225 0.395) 4.467 14.275 ( -1.103 -0.637 13.252) 13.313 14.684 ( 0.018 0.010 -3.827) 3.827 16.178 ( -3.931 -2.270 -24.078) 24.502 16.883 ( -0.143 -0.083 -0.605) 0.627 ======================= Grid point 187 (37/100) ======================= q-point: (-0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -8.130 -4.694 2.175) 9.637 1.292 ( 2.020 1.166 3.284) 4.028 1.422 ( 6.159 3.556 -0.091) 7.113 1.483 ( -3.122 -1.803 3.940) 5.340 1.502 ( 2.601 1.502 0.055) 3.004 1.992 ( -0.763 -0.440 -2.236) 2.403 2.006 ( 1.129 0.652 6.152) 6.288 2.129 ( -9.399 -5.426 -2.815) 11.212 2.386 ( -0.159 -0.092 -2.747) 2.753 2.393 ( 0.734 0.424 2.973) 3.091 2.426 ( -1.963 -1.133 0.459) 2.313 2.637 ( 2.852 1.647 -2.366) 4.055 3.424 ( 0.194 0.112 -12.191) 12.193 3.720 ( -0.006 -0.003 -11.757) 11.757 4.520 ( -1.802 -1.040 -3.133) 3.761 5.155 ( 1.636 0.944 16.268) 16.377 6.246 ( -1.542 -0.890 0.940) 2.014 6.492 ( 2.052 1.185 3.527) 4.249 6.709 ( -0.369 -0.213 -6.290) 6.304 6.961 ( 0.260 0.150 3.074) 3.089 7.065 ( -1.679 -0.969 3.120) 3.674 13.640 ( 0.066 0.038 1.967) 1.968 13.983 ( -5.404 -3.120 3.309) 7.063 14.432 ( 10.594 6.117 11.443) 16.751 14.685 ( 0.011 0.006 -3.837) 3.837 16.085 ( -3.536 -2.041 -25.196) 25.525 16.883 ( 0.125 0.072 -0.688) 0.703 ======================= Grid point 188 (38/100) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -11.840 -6.836 2.854) 13.966 1.168 ( -9.052 -5.226 9.872) 14.378 1.493 ( 1.763 1.018 0.402) 2.074 1.559 ( 6.121 3.534 -2.078) 7.367 1.647 ( 6.776 3.912 0.276) 7.830 1.843 ( -12.401 -7.159 2.678) 14.567 1.972 ( -0.880 -0.508 -1.560) 1.862 2.096 ( 3.716 2.146 7.243) 8.419 2.313 ( -5.457 -3.150 4.206) 7.576 2.324 ( -3.987 -2.302 -2.235) 5.117 2.424 ( -0.027 -0.016 -1.094) 1.094 2.715 ( 3.060 1.767 -8.249) 8.974 3.447 ( 1.627 0.940 -12.053) 12.199 3.701 ( -1.584 -0.915 -11.493) 11.637 4.446 ( -4.234 -2.444 -2.953) 5.711 5.225 ( 4.455 2.572 15.867) 16.680 6.208 ( -1.469 -0.848 0.932) 1.935 6.551 ( 2.721 1.571 3.443) 4.661 6.696 ( -0.848 -0.489 -5.268) 5.358 6.943 ( -1.992 -1.150 1.860) 2.958 7.000 ( -3.602 -2.080 1.949) 4.594 13.642 ( 0.137 0.079 1.981) 1.987 13.858 ( -5.069 -2.927 2.963) 6.561 14.664 ( 8.134 4.696 12.966) 16.010 14.684 ( -0.080 -0.046 -3.841) 3.842 16.040 ( 0.267 0.154 -26.100) 26.102 16.888 ( 0.326 0.188 -0.428) 0.570 ======================= Grid point 189 (39/100) ======================= q-point: (-0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -10.154 -5.862 6.327) 13.322 0.948 ( -9.247 -5.339 12.461) 16.410 1.472 ( -8.138 -4.698 6.861) 11.635 1.588 ( -3.735 -2.157 5.297) 6.831 1.697 ( 5.292 3.055 -3.255) 6.923 1.801 ( 5.566 3.213 0.049) 6.427 1.956 ( -0.386 -0.223 -0.245) 0.508 2.120 ( -2.469 -1.425 0.317) 2.868 2.176 ( -5.849 -3.377 3.129) 7.444 2.274 ( 0.412 0.238 3.658) 3.689 2.408 ( -1.284 -0.741 -1.022) 1.801 2.768 ( 1.352 0.781 -12.282) 12.381 3.491 ( 2.005 1.158 -11.710) 11.937 3.652 ( -2.402 -1.387 -11.116) 11.457 4.338 ( -4.597 -2.654 -2.728) 5.968 5.373 ( 8.650 4.994 15.286) 18.260 6.182 ( -0.727 -0.420 0.933) 1.256 6.609 ( 2.089 1.206 3.357) 4.134 6.659 ( -2.748 -1.586 -3.441) 4.680 6.849 ( -6.079 -3.510 -0.543) 7.040 6.927 ( -2.240 -1.293 -0.074) 2.588 13.646 ( 0.248 0.143 1.954) 1.975 13.751 ( -4.020 -2.321 2.323) 5.190 14.680 ( -0.243 -0.141 -3.809) 3.820 14.774 ( 0.950 0.549 8.690) 8.759 16.110 ( 5.481 3.164 -20.907) 21.844 16.898 ( 0.563 0.325 0.084) 0.656 ======================= Grid point 190 (40/100) ======================= q-point: (-0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -1.814 -1.047 13.661) 13.820 0.757 ( -6.709 -3.873 14.971) 16.856 1.202 ( -11.369 -6.564 18.429) 22.626 1.602 ( 2.025 1.169 1.860) 2.988 1.796 ( 3.082 1.779 -3.570) 5.040 1.870 ( -0.221 -0.128 -1.516) 1.537 1.956 ( 0.155 0.089 2.986) 2.991 2.063 ( -3.133 -1.809 0.007) 3.618 2.076 ( -0.577 -0.333 -2.599) 2.683 2.287 ( 0.919 0.530 2.813) 3.006 2.369 ( -1.846 -1.066 -0.930) 2.326 2.769 ( -1.411 -0.815 -9.436) 9.575 3.535 ( 1.639 0.946 -11.363) 11.520 3.598 ( -2.045 -1.181 -10.895) 11.148 4.247 ( -2.921 -1.686 -2.572) 4.241 5.656 ( 16.085 9.287 12.452) 22.361 6.174 ( 0.052 0.030 0.997) 0.999 6.518 ( -11.295 -6.521 -4.331) 13.742 6.644 ( 0.854 0.493 3.262) 3.408 6.699 ( -4.987 -2.879 1.679) 5.998 6.895 ( -0.563 -0.325 -2.695) 2.772 13.652 ( 0.204 0.118 1.892) 1.906 13.677 ( -2.144 -1.238 1.977) 3.168 14.674 ( -0.254 -0.147 -3.749) 3.761 14.728 ( -3.787 -2.186 -0.069) 4.373 16.254 ( 5.618 3.243 -10.807) 12.605 16.914 ( 0.732 0.423 0.494) 0.979 ======================= Grid point 192 (41/100) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 3.381 7.453 9.331) 12.412 0.832 ( -0.482 10.360 11.832) 15.734 1.443 ( 9.135 10.265 11.447) 17.884 1.569 ( -0.101 0.383 2.899) 2.926 1.763 ( 0.292 -5.451 -2.209) 5.889 1.846 ( -0.105 -1.755 -0.438) 1.812 2.004 ( 4.527 -1.392 0.170) 4.739 2.060 ( -1.170 3.469 0.860) 3.761 2.149 ( 1.539 2.856 0.667) 3.313 2.253 ( -2.146 1.025 3.925) 4.589 2.383 ( -0.075 2.804 -1.002) 2.979 2.798 ( 1.555 -1.530 -12.464) 12.654 3.526 ( 1.005 -2.122 -11.387) 11.627 3.615 ( -0.752 2.644 -11.036) 11.373 4.312 ( 2.667 4.369 -2.695) 5.785 5.427 ( -6.506 -10.338 15.121) 19.438 6.197 ( 1.950 -0.061 1.094) 2.237 6.594 ( -2.589 -0.906 2.817) 3.932 6.619 ( 0.692 5.452 -3.094) 6.307 6.835 ( 5.070 4.977 -0.423) 7.117 6.906 ( 0.346 1.733 -0.832) 1.953 13.660 ( 0.345 0.624 1.603) 1.754 13.704 ( 0.761 2.428 2.428) 3.517 14.649 ( -3.385 -2.530 2.621) 4.973 14.745 ( -2.084 4.475 0.470) 4.959 16.211 ( 2.766 -6.584 -18.640) 19.962 16.903 ( -0.257 -0.743 0.253) 0.826 ======================= Grid point 193 (42/100) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 5.980 8.979 5.149) 11.954 0.963 ( 2.625 11.687 6.124) 13.453 1.470 ( -2.617 -2.162 -0.005) 3.394 1.674 ( -1.796 -6.910 0.704) 7.174 1.798 ( 7.690 6.159 6.123) 11.600 1.856 ( 4.513 2.748 2.938) 6.046 2.023 ( -0.044 -0.899 -1.383) 1.650 2.103 ( -3.899 -0.748 4.969) 6.361 2.147 ( 5.222 2.366 2.008) 6.075 2.309 ( 2.220 4.522 -0.921) 5.121 2.420 ( 1.141 1.974 -0.312) 2.301 2.765 ( -2.058 -4.003 -11.267) 12.132 3.513 ( -0.755 -1.091 -11.309) 11.386 3.636 ( 0.819 1.623 -11.420) 11.564 4.415 ( 3.630 4.210 -2.939) 6.288 5.253 ( -4.614 -4.826 15.970) 17.310 6.233 ( 1.834 0.444 1.273) 2.276 6.529 ( -2.461 -2.442 3.218) 4.730 6.683 ( 1.113 3.278 -4.814) 5.929 6.901 ( 0.073 2.705 0.028) 2.706 6.980 ( 3.954 2.152 2.353) 5.080 13.663 ( -1.328 1.791 1.785) 2.857 13.776 ( 5.583 0.764 2.237) 6.063 14.498 ( -7.290 -6.258 11.368) 14.884 14.773 ( -2.497 8.631 -4.209) 9.922 16.194 ( 2.619 -7.418 -23.102) 24.405 16.891 ( -0.310 -0.632 -0.121) 0.715 ======================= Grid point 194 (43/100) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 6.920 6.613 2.653) 9.932 1.159 ( 5.341 12.691 1.385) 13.838 1.406 ( -1.937 -1.719 0.098) 2.592 1.557 ( -2.650 -8.211 2.208) 8.906 1.777 ( -6.786 1.166 3.331) 7.649 1.982 ( -0.198 -3.843 6.171) 7.273 2.046 ( -1.586 2.886 -1.497) 3.618 2.132 ( 10.371 4.776 1.818) 11.561 2.259 ( 4.422 0.833 -0.104) 4.501 2.367 ( 0.332 1.940 -2.087) 2.869 2.453 ( 0.875 0.879 0.789) 1.470 2.666 ( -3.833 -3.836 -5.854) 7.980 3.482 ( -2.419 0.815 -11.596) 11.873 3.672 ( 2.045 0.026 -11.721) 11.898 4.507 ( 2.315 2.872 -3.186) 4.874 5.161 ( -1.985 -2.128 16.266) 16.524 6.266 ( 0.929 0.887 1.332) 1.851 6.468 ( -1.206 -2.580 3.333) 4.384 6.717 ( 0.166 1.269 -6.408) 6.534 6.936 ( 0.543 2.892 2.408) 3.802 7.049 ( 2.354 0.464 3.445) 4.198 13.657 ( -1.227 1.686 2.012) 2.898 13.902 ( 8.565 -1.801 1.779) 8.931 14.314 ( -5.778 -5.152 12.842) 14.995 14.823 ( -4.622 13.221 -5.884) 15.191 16.139 ( 0.974 -9.551 -23.141) 25.054 16.881 ( -0.107 -0.510 -0.477) 0.706 ======================= Grid point 195 (44/100) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 5.567 4.064 0.461) 6.908 1.350 ( -0.929 -1.978 3.373) 4.019 1.386 ( 3.069 9.959 -0.858) 10.456 1.441 ( -0.436 -4.911 1.670) 5.205 1.623 ( -9.554 -0.573 4.111) 10.416 1.965 ( 2.438 -2.749 6.160) 7.173 2.035 ( -2.670 2.693 -2.459) 4.520 2.221 ( -5.279 -2.866 -4.330) 7.404 2.337 ( 5.582 0.166 -1.996) 5.930 2.387 ( 0.650 1.482 1.839) 2.450 2.460 ( -1.811 0.285 0.765) 1.987 2.602 ( 1.152 -1.283 -0.826) 1.912 3.455 ( -2.168 2.255 -12.013) 12.413 3.700 ( 1.582 -1.149 -11.809) 11.969 4.542 ( -0.672 0.964 -3.283) 3.487 5.136 ( 0.589 -0.527 16.340) 16.359 6.271 ( -1.375 0.482 1.260) 1.926 6.451 ( 1.977 -1.578 3.463) 4.288 6.722 ( -0.541 0.663 -6.765) 6.819 6.968 ( 0.128 1.973 3.401) 3.933 7.068 ( 0.064 -1.032 3.594) 3.740 13.655 ( -0.886 1.581 2.073) 2.754 13.967 ( 1.881 -6.881 2.101) 7.436 14.264 ( 5.513 -1.211 12.524) 13.737 14.872 ( -6.996 16.081 -6.040) 18.548 16.051 ( 0.853 -9.662 -23.274) 25.214 16.878 ( 0.211 -0.336 -0.679) 0.787 ======================= Grid point 197 (45/100) ======================= q-point: (-0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -8.929 -6.175 3.907) 11.538 1.320 ( -11.325 -1.627 5.219) 12.575 1.425 ( 5.968 -0.548 -0.478) 6.012 1.484 ( 3.940 2.020 0.567) 4.464 1.625 ( 3.924 8.005 -0.379) 8.923 1.979 ( -5.304 -1.823 0.615) 5.642 2.025 ( 1.347 2.323 0.706) 2.777 2.050 ( -5.765 -1.633 3.558) 6.969 2.328 ( -3.168 -4.915 -0.056) 5.848 2.389 ( -2.265 -0.591 1.928) 3.032 2.434 ( -0.456 1.158 -1.080) 1.648 2.664 ( 4.331 1.004 -5.011) 6.700 3.455 ( -0.607 2.641 -12.094) 12.394 3.699 ( 0.118 -1.926 -11.647) 11.806 4.504 ( -3.781 -0.500 -3.174) 4.962 5.170 ( 3.275 0.471 16.115) 16.451 6.238 ( -2.224 0.214 1.219) 2.545 6.494 ( 3.747 -0.818 3.385) 5.116 6.715 ( -0.935 0.621 -6.306) 6.405 6.974 ( -1.384 1.099 3.054) 3.528 7.030 ( -2.381 -2.407 2.917) 4.469 13.658 ( -0.762 1.779 2.002) 2.784 13.879 ( -2.587 -6.132 3.160) 7.368 14.414 ( 11.558 -3.127 11.088) 16.319 14.888 ( -7.940 12.298 -3.886) 15.145 16.005 ( 2.645 -4.032 -24.758) 25.224 16.881 ( 0.441 -0.149 -0.591) 0.753 ======================= Grid point 198 (46/100) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -11.386 -4.639 4.606) 13.129 1.069 ( -11.406 -5.540 8.558) 15.297 1.491 ( 2.619 -0.790 0.085) 2.737 1.621 ( 6.825 3.356 -0.753) 7.643 1.748 ( -12.840 -0.381 6.621) 14.451 1.767 ( 1.832 5.474 -0.315) 5.781 1.995 ( -2.236 2.159 -0.963) 3.254 2.114 ( 2.816 0.018 4.819) 5.581 2.202 ( -3.235 -5.639 2.607) 7.005 2.317 ( -4.949 -0.208 0.487) 4.977 2.425 ( -1.337 -0.155 -0.573) 1.463 2.744 ( 3.223 1.353 -10.725) 11.281 3.484 ( 0.836 2.311 -11.804) 12.057 3.667 ( -1.333 -2.200 -11.313) 11.602 4.412 ( -5.476 -0.791 -2.928) 6.260 5.262 ( 6.623 0.801 15.756) 17.110 6.208 ( -1.717 0.790 1.120) 2.197 6.552 ( 3.691 -1.090 3.300) 5.070 6.695 ( -2.121 -0.111 -4.992) 5.425 6.931 ( -4.402 -0.546 0.777) 4.504 6.956 ( -2.796 -1.248 1.961) 3.636 13.663 ( -0.810 1.813 1.778) 2.666 13.777 ( -2.899 -4.086 2.845) 5.761 14.564 ( 9.099 -3.832 8.334) 12.920 14.838 ( -5.988 2.246 -0.953) 6.466 16.072 ( 4.403 4.265 -23.995) 24.766 16.890 ( 0.603 0.049 -0.210) 0.640 ======================= Grid point 203 (47/100) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 2.800 9.506 4.076) 10.715 1.236 ( 2.325 14.278 3.147) 14.805 1.420 ( -2.267 -2.947 -0.713) 3.786 1.523 ( -2.064 -6.851 1.102) 7.239 1.786 ( 4.243 -4.867 0.535) 6.479 1.974 ( -0.381 -1.041 3.399) 3.575 2.014 ( 4.166 5.503 6.166) 9.256 2.093 ( 2.713 1.384 -2.923) 4.221 2.234 ( 0.002 5.331 1.167) 5.457 2.377 ( 0.594 2.049 0.304) 2.154 2.448 ( 0.726 0.756 0.233) 1.074 2.677 ( -2.349 -4.464 -6.919) 8.562 3.503 ( 1.387 0.144 -11.815) 11.897 3.660 ( -1.002 0.616 -11.588) 11.647 4.500 ( 2.340 3.843 -3.250) 5.550 5.172 ( -2.136 -3.137 16.104) 16.546 6.252 ( 1.877 1.437 1.582) 2.844 6.473 ( -2.693 -2.948 3.240) 5.142 6.723 ( 0.567 0.937 -6.579) 6.670 6.973 ( -0.624 3.663 2.434) 4.442 7.010 ( 2.580 0.898 3.602) 4.521 13.696 ( 0.659 0.975 1.739) 2.100 13.792 ( 1.053 1.485 3.191) 3.674 14.361 ( -6.639 -6.973 12.225) 15.561 14.994 ( 3.121 12.007 -6.942) 14.216 16.007 ( -0.034 -10.087 -22.718) 24.857 16.879 ( -0.295 -0.496 -0.482) 0.752 ======================= Grid point 204 (48/100) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 3.869 6.514 1.860) 7.802 1.363 ( -0.622 -0.862 1.191) 1.596 1.400 ( -1.268 -4.148 1.813) 4.701 1.451 ( 1.809 10.929 0.103) 11.078 1.767 ( -6.247 -2.355 2.411) 7.098 1.864 ( 2.057 -7.042 5.464) 9.147 2.118 ( -1.524 4.040 -3.493) 5.554 2.221 ( 6.793 3.129 -0.482) 7.494 2.270 ( -0.855 0.216 -2.942) 3.071 2.394 ( 0.146 1.259 2.818) 3.090 2.470 ( 1.226 0.922 0.762) 1.713 2.585 ( -2.405 -4.216 -1.879) 5.205 3.523 ( -1.373 3.096 -11.867) 12.341 3.653 ( 1.201 -1.956 -11.826) 12.046 4.558 ( 0.656 1.959 -3.469) 4.037 5.126 ( -0.507 -1.266 16.275) 16.332 6.294 ( 0.490 1.968 1.958) 2.819 6.409 ( -0.502 -3.101 3.182) 4.471 6.734 ( -0.091 0.487 -7.176) 7.193 6.995 ( -0.424 2.592 3.642) 4.490 7.047 ( 1.286 -0.546 4.031) 4.267 13.702 ( -1.644 2.666 2.295) 3.883 13.838 ( 4.299 -3.787 2.648) 6.311 14.223 ( -2.024 -3.536 12.768) 13.402 15.163 ( -3.110 18.982 -10.409) 21.871 15.882 ( 1.821 -15.342 -20.272) 25.488 16.872 ( -0.009 -0.366 -0.692) 0.783 ======================= Grid point 205 (49/100) ======================= q-point: (-0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -7.101 -3.616 3.099) 8.550 1.331 ( 4.853 2.380 0.143) 5.407 1.400 ( 2.725 -0.548 1.223) 3.037 1.537 ( -10.792 -2.257 1.918) 11.191 1.650 ( 2.984 8.972 0.736) 9.484 1.898 ( 6.318 -3.866 5.454) 9.198 2.100 ( -4.444 3.353 -2.922) 6.287 2.192 ( -7.082 -0.024 -1.668) 7.275 2.305 ( 1.616 -2.704 -2.758) 4.186 2.404 ( -0.647 -0.017 4.830) 4.873 2.461 ( -1.864 0.060 -0.848) 2.049 2.587 ( 4.847 -0.213 -1.487) 5.075 3.516 ( -2.673 2.980 -11.978) 12.629 3.660 ( 1.805 -2.280 -11.786) 12.139 4.557 ( -2.095 0.452 -3.465) 4.074 5.127 ( 1.522 -0.290 16.252) 16.326 6.287 ( -2.558 0.959 1.932) 3.346 6.416 ( 3.522 -1.503 3.195) 4.988 6.733 ( -0.459 0.378 -7.133) 7.158 7.007 ( -0.752 1.592 3.798) 4.186 7.039 ( -1.016 -1.568 3.876) 4.302 13.701 ( -1.516 2.750 2.251) 3.864 13.834 ( 0.745 -5.202 2.937) 6.020 14.237 ( 5.756 -1.178 12.518) 13.828 15.192 ( -12.664 11.278 -9.911) 19.641 15.844 ( 9.069 -7.689 -20.762) 23.925 16.872 ( 0.337 -0.184 -0.713) 0.810 ======================= Grid point 213 (50/100) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 0.000 -0.000 2.074) 2.074 1.321 ( -1.145 -2.290 1.000) 2.749 1.321 ( 1.145 2.291 1.000) 2.749 1.690 ( -2.509 -5.018 0.247) 5.616 1.690 ( 2.509 5.018 0.247) 5.616 1.735 ( 0.000 0.000 6.531) 6.531 2.204 ( -1.849 -3.699 -3.312) 5.298 2.204 ( 1.849 3.699 -3.312) 5.298 2.283 ( -0.000 0.000 -2.963) 2.963 2.417 ( -0.000 -0.000 5.812) 5.812 2.504 ( -1.404 -2.807 -0.034) 3.139 2.504 ( 1.404 2.807 -0.034) 3.139 3.594 ( -1.629 -3.259 -11.887) 12.433 3.594 ( 1.629 3.259 -11.887) 12.433 4.579 ( -0.000 -0.000 -3.582) 3.582 5.113 ( -0.000 -0.000 16.259) 16.259 6.346 ( -1.382 -2.764 2.696) 4.101 6.346 ( 1.382 2.764 2.696) 4.101 6.739 ( -0.000 -0.000 -7.354) 7.354 7.031 ( -0.433 -0.866 4.124) 4.236 7.031 ( 0.433 0.866 4.124) 4.236 13.764 ( -1.537 -3.075 2.668) 4.351 13.764 ( 1.537 3.075 2.668) 4.351 14.184 ( -0.000 -0.000 12.676) 12.676 15.543 ( -7.875 -15.750 -15.620) 23.538 15.543 ( 7.875 15.750 -15.620) 23.538 16.868 ( -0.000 -0.000 -0.788) 0.788 ======================= Grid point 273 (51/100) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -0.000 -0.000 15.025) 15.025 0.966 ( 0.000 -0.000 15.025) 15.025 1.475 ( 0.000 0.000 19.270) 19.270 1.680 ( 0.000 0.000 3.128) 3.128 1.781 ( 0.000 0.000 -3.488) 3.488 1.781 ( 0.000 -0.000 -3.488) 3.488 2.001 ( 0.000 0.000 -0.807) 0.807 2.001 ( 0.000 -0.000 -0.807) 0.807 2.076 ( 0.000 0.000 6.100) 6.100 2.307 ( 0.000 -0.000 -1.482) 1.482 2.307 ( 0.000 -0.000 -1.482) 1.482 2.635 ( 0.000 0.000 -6.136) 6.136 3.309 ( 0.000 0.000 -13.706) 13.706 3.309 ( 0.000 0.000 -13.706) 13.706 4.157 ( 0.000 0.000 -2.758) 2.758 6.139 ( 0.000 0.000 6.105) 6.105 6.204 ( 0.000 -0.000 0.965) 0.965 6.204 ( 0.000 0.000 0.965) 0.965 6.712 ( 0.000 -0.000 3.043) 3.043 6.712 ( 0.000 0.000 3.043) 3.043 6.795 ( 0.000 0.000 -6.132) 6.132 13.695 ( 0.000 -0.000 2.136) 2.136 13.695 ( 0.000 0.000 2.136) 2.136 14.590 ( -0.000 0.000 -3.993) 3.993 14.590 ( -0.000 0.000 -3.993) 3.993 16.217 ( 0.000 0.000 -4.774) 4.774 16.929 ( 0.000 0.000 -0.089) 0.089 ======================= Grid point 274 (52/100) ======================= q-point: ( 0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.565 0.326 13.194) 13.210 0.986 ( -0.504 -0.291 16.824) 16.834 1.564 ( 4.438 2.562 10.792) 11.947 1.647 ( 0.431 0.249 6.180) 6.200 1.758 ( 0.204 0.118 -2.935) 2.945 1.823 ( 1.339 0.773 -1.516) 2.166 2.009 ( 0.571 0.329 -1.284) 1.444 2.051 ( 3.818 2.205 -0.298) 4.419 2.104 ( 1.770 1.022 5.247) 5.631 2.306 ( -1.068 -0.617 -0.141) 1.241 2.308 ( 1.361 0.786 -1.043) 1.887 2.623 ( -0.818 -0.472 -7.719) 7.777 3.310 ( 0.951 0.549 -13.515) 13.559 3.316 ( -0.414 -0.239 -13.649) 13.657 4.192 ( 2.876 1.660 -2.852) 4.377 5.869 ( -11.429 -6.599 9.607) 16.324 6.222 ( 0.903 0.521 0.802) 1.315 6.425 ( 7.580 4.376 -1.193) 8.833 6.687 ( -1.679 -0.970 3.208) 3.748 6.754 ( 2.935 1.695 -1.703) 3.793 6.835 ( 3.652 2.109 -1.246) 4.398 13.691 ( -0.257 -0.148 2.163) 2.183 13.718 ( 1.859 1.074 2.310) 3.154 14.593 ( 0.194 0.112 -4.003) 4.009 14.661 ( 4.747 2.741 -3.288) 6.392 16.110 ( -8.020 -4.630 -6.619) 11.383 16.920 ( -0.676 -0.390 -0.058) 0.783 ======================= Grid point 275 (53/100) ======================= q-point: ( 0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.812 0.469 14.484) 14.514 0.987 ( 2.951 1.704 9.817) 10.392 1.517 ( -3.798 -2.193 -0.434) 4.407 1.753 ( -0.483 -0.279 0.006) 0.557 1.843 ( 0.334 0.193 0.623) 0.732 1.855 ( 11.319 6.535 9.006) 15.872 2.013 ( -0.487 -0.281 -0.217) 0.603 2.136 ( 2.649 1.529 -0.532) 3.104 2.162 ( 3.267 1.886 2.383) 4.462 2.281 ( -0.557 -0.322 2.635) 2.713 2.367 ( 3.412 1.970 0.343) 3.955 2.596 ( -1.407 -0.812 -9.367) 9.507 3.289 ( -1.875 -1.083 -13.566) 13.738 3.348 ( 2.106 1.216 -13.285) 13.505 4.281 ( 4.507 2.602 -3.097) 6.057 5.652 ( -7.139 -4.122 13.422) 15.752 6.245 ( 1.122 0.648 0.702) 1.473 6.532 ( 2.290 1.322 -4.724) 5.414 6.637 ( -2.462 -1.422 3.348) 4.392 6.829 ( 3.539 2.043 -1.728) 4.437 6.958 ( 5.932 3.425 1.726) 7.064 13.685 ( -0.243 -0.140 2.197) 2.214 13.787 ( 4.152 2.397 2.508) 5.411 14.598 ( 0.210 0.121 -4.035) 4.043 14.734 ( 0.130 0.075 2.683) 2.687 15.910 ( -7.813 -4.511 -14.211) 16.833 16.901 ( -0.864 -0.499 -0.190) 1.015 ======================= Grid point 276 (54/100) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 4.796 2.769 7.523) 9.341 1.075 ( 4.542 2.623 5.907) 7.900 1.438 ( -2.626 -1.516 -0.664) 3.104 1.711 ( -3.263 -1.884 -0.008) 3.768 1.827 ( -2.006 -1.158 3.320) 4.049 1.995 ( -0.684 -0.395 0.804) 1.127 2.102 ( 7.840 4.527 3.412) 9.675 2.149 ( -0.086 -0.050 3.250) 3.251 2.247 ( 3.677 2.123 -0.813) 4.324 2.289 ( 0.651 0.376 1.347) 1.543 2.453 ( 3.673 2.120 2.414) 4.880 2.572 ( -0.338 -0.195 -6.421) 6.432 3.232 ( -2.787 -1.609 -13.772) 14.143 3.399 ( 2.145 1.239 -13.315) 13.544 4.385 ( 4.015 2.318 -3.362) 5.726 5.530 ( -3.483 -2.011 15.376) 15.894 6.272 ( 1.055 0.609 0.700) 1.405 6.558 ( 0.255 0.147 -7.781) 7.787 6.579 ( -2.335 -1.348 3.420) 4.355 6.919 ( 3.911 2.258 1.679) 4.818 7.078 ( 4.021 2.322 2.353) 5.206 13.681 ( -0.080 -0.046 2.199) 2.201 13.915 ( 6.691 3.863 2.318) 8.066 14.601 ( 0.090 0.052 -4.051) 4.053 14.654 ( -6.084 -3.513 9.786) 12.047 15.771 ( -4.385 -2.532 -22.159) 22.730 16.882 ( -0.738 -0.426 -0.457) 0.967 ======================= Grid point 277 (55/100) ======================= q-point: ( 0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 5.517 3.185 2.399) 6.807 1.197 ( 7.801 4.504 1.024) 9.066 1.405 ( -0.161 -0.093 0.496) 0.529 1.591 ( -6.870 -3.966 -0.547) 7.951 1.745 ( -4.925 -2.843 6.187) 8.404 1.985 ( -0.320 -0.185 0.891) 0.964 2.092 ( -2.098 -1.211 -0.340) 2.446 2.233 ( -0.340 -0.196 4.061) 4.080 2.322 ( 2.643 1.526 -2.585) 3.999 2.325 ( 3.570 2.061 1.867) 4.525 2.522 ( 1.774 1.024 4.604) 5.039 2.579 ( 0.579 0.334 -2.410) 2.501 3.171 ( -2.162 -1.248 -14.468) 14.682 3.442 ( 1.367 0.789 -13.489) 13.581 4.453 ( 1.542 0.890 -3.506) 3.932 5.481 ( -0.882 -0.509 16.201) 16.233 6.287 ( -0.031 -0.018 0.846) 0.847 6.542 ( -0.518 -0.299 3.330) 3.383 6.556 ( -0.205 -0.118 -8.999) 9.002 6.997 ( 2.478 1.431 3.100) 4.219 7.139 ( 1.095 0.632 2.878) 3.144 13.681 ( 0.041 0.023 2.179) 2.180 14.065 ( 4.384 2.531 2.033) 5.455 14.534 ( -1.551 -0.896 11.625) 11.762 14.602 ( 0.011 0.006 -4.054) 4.054 15.675 ( -4.321 -2.495 -24.385) 24.890 16.869 ( -0.310 -0.179 -0.677) 0.766 ======================= Grid point 278 (56/100) ======================= q-point: (-0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -5.462 -3.154 1.586) 6.503 1.325 ( 5.356 3.092 0.275) 6.190 1.414 ( 5.072 2.928 -1.055) 5.951 1.485 ( 1.548 0.894 -1.315) 2.219 1.607 ( -6.446 -3.722 7.885) 10.843 1.976 ( -0.425 -0.245 1.108) 1.212 2.036 ( -3.219 -1.858 -0.009) 3.717 2.199 ( -0.896 -0.517 6.233) 6.318 2.366 ( 1.096 0.633 -3.144) 3.389 2.369 ( -0.540 -0.312 1.196) 1.349 2.518 ( -2.226 -1.285 5.778) 6.324 2.587 ( -0.070 -0.040 -2.582) 2.583 3.146 ( 0.244 0.141 -14.791) 14.794 3.459 ( 0.053 0.031 -13.593) 13.593 4.451 ( -1.689 -0.975 -3.457) 3.969 5.485 ( 1.273 0.735 16.156) 16.223 6.268 ( -1.430 -0.825 1.138) 2.005 6.553 ( 0.019 0.011 -9.062) 9.062 6.560 ( 1.893 1.093 3.033) 3.739 7.025 ( -0.235 -0.136 2.963) 2.975 7.127 ( -2.148 -1.240 2.870) 3.793 13.683 ( 0.080 0.046 2.174) 2.176 14.048 ( -4.671 -2.697 3.252) 6.298 14.603 ( -0.006 -0.004 -4.070) 4.070 14.662 ( 10.833 6.254 10.681) 16.448 15.568 ( -4.371 -2.524 -24.803) 25.312 16.868 ( 0.229 0.132 -0.687) 0.736 ======================= Grid point 279 (57/100) ======================= q-point: (-0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -9.172 -5.295 4.678) 11.578 1.369 ( -4.588 -2.649 8.687) 10.176 1.510 ( 2.486 1.435 1.246) 3.130 1.523 ( 2.300 1.328 -0.395) 2.685 1.623 ( 7.762 4.481 -2.517) 9.309 1.924 ( -6.235 -3.600 4.876) 8.695 1.966 ( -0.400 -0.231 1.385) 1.460 2.200 ( -0.974 -0.562 3.087) 3.286 2.331 ( -0.599 -0.346 2.866) 2.948 2.364 ( -2.048 -1.182 -1.622) 2.867 2.436 ( -3.707 -2.140 4.174) 5.979 2.568 ( -1.521 -0.878 -6.256) 6.498 3.176 ( 2.023 1.168 -14.194) 14.385 3.443 ( -1.356 -0.783 -13.525) 13.615 4.381 ( -4.028 -2.326 -3.257) 5.679 5.541 ( 3.577 2.065 15.257) 15.806 6.231 ( -1.464 -0.845 1.270) 2.115 6.558 ( 0.352 0.203 -8.254) 8.264 6.616 ( 2.646 1.528 2.850) 4.179 6.979 ( -3.918 -2.262 1.394) 4.734 7.046 ( -4.353 -2.513 2.587) 5.653 13.685 ( 0.139 0.080 2.183) 2.189 13.920 ( -5.589 -3.227 3.068) 7.146 14.602 ( -0.080 -0.046 -4.091) 4.092 14.889 ( 5.097 2.943 8.742) 10.539 15.538 ( 4.290 2.477 -22.210) 22.756 16.879 ( 0.669 0.386 -0.442) 0.890 ======================= Grid point 280 (58/100) ======================= q-point: (-0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -4.660 -2.690 10.343) 11.659 1.211 ( -7.210 -4.163 13.267) 15.663 1.554 ( 1.374 0.793 2.832) 3.247 1.621 ( 4.518 2.608 -4.192) 6.692 1.761 ( -5.510 -3.181 8.643) 10.732 1.791 ( 4.292 2.478 -0.041) 4.956 1.962 ( 0.199 0.115 1.505) 1.522 2.109 ( -4.886 -2.821 0.167) 5.644 2.256 ( -5.863 -3.385 3.637) 7.685 2.354 ( -0.454 -0.262 2.987) 3.033 2.383 ( -1.599 -0.923 -0.942) 2.073 2.548 ( 1.154 0.666 -9.548) 9.641 3.229 ( 2.270 1.311 -13.756) 14.004 3.400 ( -2.224 -1.284 -13.429) 13.673 4.279 ( -4.410 -2.546 -3.020) 5.921 5.660 ( 6.888 3.977 13.347) 15.537 6.205 ( -0.750 -0.433 1.242) 1.514 6.560 ( -0.803 -0.463 -6.238) 6.307 6.673 ( 2.066 1.193 2.826) 3.698 6.845 ( -6.873 -3.968 -0.425) 7.948 6.940 ( -4.690 -2.708 1.395) 5.592 13.689 ( 0.215 0.124 2.176) 2.190 13.802 ( -4.419 -2.552 2.538) 5.699 14.598 ( -0.203 -0.117 -4.078) 4.084 14.848 ( -6.613 -3.818 -1.202) 7.730 15.786 ( 14.309 8.261 -10.659) 19.663 16.898 ( 0.910 0.526 -0.121) 1.058 ======================= Grid point 281 (59/100) ======================= q-point: (-0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 1.379 0.796 14.542) 14.628 1.060 ( -5.434 -3.137 14.899) 16.166 1.540 ( -3.554 -2.052 12.997) 13.629 1.664 ( -0.282 -0.163 6.019) 6.028 1.715 ( 3.420 1.975 -4.546) 6.022 1.835 ( -1.575 -0.909 -2.084) 2.766 1.978 ( 1.120 0.647 0.930) 1.593 2.039 ( -1.522 -0.879 -0.683) 1.886 2.131 ( -4.325 -2.497 4.912) 7.005 2.301 ( -1.804 -1.042 -0.876) 2.260 2.343 ( -1.806 -1.043 -1.513) 2.577 2.608 ( 2.471 1.427 -7.234) 7.776 3.277 ( 1.793 1.035 -13.682) 13.838 3.347 ( -2.135 -1.232 -13.546) 13.768 4.191 ( -2.812 -1.624 -2.835) 4.311 5.873 ( 11.306 6.528 9.662) 16.242 6.197 ( 0.024 0.014 1.128) 1.129 6.457 ( -9.139 -5.276 -2.053) 10.750 6.708 ( 0.867 0.501 2.902) 3.070 6.726 ( -2.166 -1.250 -0.285) 2.517 6.838 ( -3.549 -2.049 -2.043) 4.578 13.694 ( 0.164 0.094 2.148) 2.156 13.721 ( -2.330 -1.345 2.257) 3.512 14.593 ( -0.204 -0.118 -4.029) 4.036 14.675 ( -6.654 -3.842 -4.108) 8.713 16.092 ( 10.260 5.924 -5.809) 13.195 16.919 ( 0.780 0.450 -0.021) 0.900 ======================= Grid point 283 (60/100) ======================= q-point: ( 0.11 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 2.080 1.512 12.346) 12.611 1.092 ( -3.507 7.602 13.691) 16.048 1.549 ( -2.606 -2.635 0.897) 3.813 1.712 ( 4.199 -3.369 -1.757) 5.663 1.744 ( 5.804 6.443 10.841) 13.883 1.836 ( 0.581 -1.156 -0.741) 1.491 1.991 ( 1.629 -1.246 0.128) 2.055 2.077 ( 2.418 2.307 0.671) 3.409 2.195 ( 0.193 5.726 3.272) 6.597 2.318 ( -1.556 2.144 1.692) 3.143 2.362 ( 0.598 3.484 -0.675) 3.598 2.581 ( 0.465 -3.161 -9.163) 9.704 3.268 ( 1.210 -2.418 -13.652) 13.917 3.364 ( -0.782 2.626 -13.362) 13.640 4.253 ( 2.516 4.179 -2.998) 5.726 5.703 ( -4.996 -8.052 12.585) 15.754 6.219 ( 1.908 0.083 1.051) 2.180 6.536 ( 0.366 3.741 -4.653) 5.982 6.660 ( -2.438 -1.665 2.955) 4.177 6.816 ( 3.034 5.122 -1.647) 6.177 6.911 ( 3.335 4.739 1.298) 5.938 13.698 ( 0.178 0.489 2.028) 2.094 13.757 ( 0.990 2.926 2.659) 4.076 14.605 ( 0.637 0.857 -3.869) 4.014 14.760 ( -0.314 6.254 -1.338) 6.403 15.919 ( -3.456 -13.294 -10.164) 17.087 16.905 ( -0.423 -0.976 -0.090) 1.067 ======================= Grid point 284 (61/100) ======================= q-point: ( 0.22 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 3.633 5.003 8.296) 10.347 1.119 ( -2.143 8.321 9.174) 12.569 1.465 ( -2.989 -2.796 -0.791) 4.169 1.685 ( -0.152 -6.009 0.430) 6.026 1.852 ( 1.468 -0.333 0.765) 1.689 1.960 ( 8.127 2.197 3.726) 9.206 2.011 ( 2.425 2.866 2.662) 4.602 2.144 ( 1.501 -0.276 -0.290) 1.554 2.212 ( -0.878 2.172 3.725) 4.400 2.332 ( -0.584 4.248 1.959) 4.715 2.426 ( 2.381 3.090 1.393) 4.142 2.563 ( 0.423 -1.468 -8.335) 8.474 3.255 ( -0.623 -1.560 -13.756) 13.858 3.382 ( 0.585 1.574 -13.226) 13.332 4.350 ( 3.443 3.954 -3.283) 6.186 5.565 ( -3.696 -4.029 14.801) 15.778 6.257 ( 1.719 0.810 1.004) 2.149 6.560 ( 0.053 0.778 -7.394) 7.435 6.596 ( -2.316 -2.477 3.266) 4.708 6.910 ( 1.828 5.442 0.762) 5.791 7.028 ( 4.491 3.191 2.293) 5.967 13.702 ( -0.928 1.620 2.073) 2.790 13.828 ( 4.766 1.618 2.894) 5.806 14.624 ( -0.185 0.964 -1.566) 1.848 14.747 ( -5.729 2.334 3.745) 7.231 15.756 ( -1.185 -9.878 -18.896) 21.355 16.886 ( -0.553 -0.888 -0.325) 1.095 ======================= Grid point 285 (62/100) ======================= q-point: ( 0.33 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 3.937 5.590 4.452) 8.159 1.203 ( 2.004 9.757 3.007) 10.404 1.406 ( -0.841 -1.499 -0.206) 1.731 1.598 ( -2.089 -7.391 1.670) 7.861 1.837 ( -4.387 0.194 2.598) 5.102 1.994 ( 0.051 0.140 0.019) 0.150 2.076 ( -0.334 -4.179 -1.222) 4.367 2.206 ( 6.806 3.433 5.558) 9.434 2.247 ( 1.050 0.340 1.070) 1.537 2.359 ( -0.793 3.518 -0.069) 3.606 2.497 ( 2.767 1.881 3.140) 4.589 2.568 ( 0.512 -0.092 -3.353) 3.393 3.217 ( -2.737 0.518 -14.053) 14.326 3.413 ( 1.853 -0.068 -13.366) 13.494 4.437 ( 2.248 2.609 -3.535) 4.935 5.490 ( -1.551 -1.815 15.989) 16.166 6.291 ( 0.654 1.455 1.074) 1.923 6.537 ( -1.071 -2.677 3.334) 4.408 6.561 ( -0.261 0.130 -8.945) 8.949 6.990 ( 1.537 4.166 2.759) 5.227 7.114 ( 2.596 1.174 2.892) 4.059 13.701 ( -1.177 1.865 2.251) 3.151 13.947 ( 7.497 -0.835 2.716) 8.018 14.563 ( -4.075 -4.377 10.741) 12.294 14.704 ( -4.304 9.153 -5.269) 11.405 15.660 ( -0.250 -8.146 -23.016) 24.417 16.870 ( -0.324 -0.675 -0.578) 0.946 ======================= Grid point 286 (63/100) ======================= q-point: ( 0.44 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 4.401 3.370 1.012) 5.634 1.368 ( 2.659 8.567 -0.888) 9.014 1.406 ( 0.881 1.647 2.039) 2.765 1.471 ( -2.603 -5.681 0.883) 6.311 1.699 ( -8.298 -3.489 3.925) 9.820 1.997 ( -0.228 0.791 0.312) 0.881 2.046 ( 0.171 -2.106 0.267) 2.130 2.220 ( -2.686 -0.337 4.124) 4.933 2.329 ( 3.977 -0.594 1.359) 4.244 2.379 ( -0.377 2.457 -1.732) 3.029 2.535 ( -1.031 -0.362 5.063) 5.180 2.575 ( 1.494 -0.357 -1.456) 2.117 3.183 ( -2.559 2.402 -14.456) 14.876 3.438 ( 1.546 -1.148 -13.526) 13.662 4.471 ( -0.535 0.779 -3.609) 3.730 5.470 ( 0.513 -0.528 16.348) 16.365 6.297 ( -1.604 1.128 1.286) 2.345 6.519 ( 1.780 -1.782 2.794) 3.762 6.559 ( -0.116 0.245 -9.014) 9.018 7.038 ( 0.041 2.351 3.298) 4.050 7.138 ( -0.286 -0.730 3.137) 3.234 13.700 ( -1.033 1.827 2.311) 3.122 14.018 ( 2.740 -5.650 2.941) 6.934 14.509 ( 2.899 -1.478 10.645) 11.131 14.750 ( -3.024 12.385 -5.446) 13.864 15.567 ( -1.028 -7.641 -23.440) 24.675 16.863 ( 0.170 -0.351 -0.703) 0.803 ======================= Grid point 288 (64/100) ======================= q-point: (-0.44 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -8.878 -4.602 3.549) 10.611 1.371 ( 2.810 0.962 -1.009) 3.137 1.477 ( -0.640 -4.384 5.117) 6.769 1.508 ( 0.679 2.512 2.982) 3.958 1.593 ( 2.971 7.160 -2.577) 8.169 1.988 ( -2.998 1.208 1.330) 3.495 2.021 ( -2.518 0.793 0.967) 2.811 2.179 ( 0.267 -1.680 5.597) 5.850 2.329 ( -1.100 -3.119 1.734) 3.734 2.391 ( -0.953 1.421 -2.546) 3.068 2.481 ( -2.893 -1.810 4.665) 5.779 2.581 ( -0.792 -0.604 -2.926) 3.091 3.183 ( -0.517 2.982 -14.346) 14.662 3.440 ( 0.263 -1.766 -13.510) 13.627 4.435 ( -3.484 -0.589 -3.472) 4.954 5.496 ( 2.647 0.296 15.927) 16.148 6.266 ( -2.520 0.625 1.426) 2.962 6.548 ( 1.750 -0.479 -3.602) 4.033 6.572 ( 1.981 0.036 -2.474) 3.169 7.032 ( -2.746 0.615 2.419) 3.711 7.091 ( -3.202 -1.992 3.070) 4.863 13.702 ( -0.920 1.786 2.247) 3.014 13.946 ( -2.613 -6.084 3.365) 7.427 14.582 ( 3.959 -0.355 3.665) 5.407 14.849 ( 1.672 7.325 1.739) 7.712 15.505 ( 1.399 -1.999 -23.799) 23.924 16.869 ( 0.664 -0.027 -0.592) 0.890 ======================= Grid point 289 (65/100) ======================= q-point: (-0.33 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -8.033 -2.627 7.094) 11.034 1.266 ( -6.364 -7.191 10.402) 14.157 1.490 ( 4.435 -1.361 -0.441) 4.660 1.608 ( 3.959 4.777 -0.070) 6.205 1.742 ( 3.829 6.888 -2.058) 8.145 1.892 ( -8.191 0.813 6.789) 10.670 1.991 ( -2.279 1.917 1.374) 3.280 2.153 ( -2.595 -2.859 0.738) 3.931 2.281 ( -0.193 -3.658 3.697) 5.204 2.366 ( -2.717 -0.221 2.632) 3.789 2.419 ( -2.630 0.301 0.761) 2.755 2.550 ( -0.915 -0.400 -8.226) 8.286 3.219 ( 1.122 2.596 -13.900) 14.185 3.412 ( -1.137 -2.015 -13.371) 13.570 4.348 ( -5.155 -0.824 -3.227) 6.138 5.571 ( 5.403 0.661 14.733) 15.707 6.233 ( -1.956 0.903 1.310) 2.521 6.562 ( 0.211 0.148 -7.507) 7.512 6.619 ( 3.367 -1.073 2.667) 4.427 6.944 ( -6.393 -1.628 0.474) 6.614 7.006 ( -4.699 -0.675 2.681) 5.452 13.703 ( -0.824 1.392 2.091) 2.644 13.838 ( -3.487 -3.838 3.036) 6.009 14.614 ( -0.330 1.061 -2.141) 2.412 14.872 ( -1.185 -4.720 2.630) 5.532 15.637 ( 10.421 6.697 -17.593) 21.516 16.885 ( 0.989 0.181 -0.309) 1.052 ======================= Grid point 294 (66/100) ======================= q-point: ( 0.22 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 2.242 8.351 4.940) 9.958 1.315 ( -1.792 10.569 4.472) 11.615 1.406 ( -1.973 -2.768 -0.289) 3.412 1.552 ( -0.894 -6.185 1.828) 6.512 1.782 ( 6.495 -6.079 -1.164) 8.972 2.007 ( 0.788 2.412 1.451) 2.923 2.051 ( 0.549 -2.123 -1.418) 2.611 2.145 ( 1.682 2.953 4.803) 5.883 2.270 ( -0.975 2.930 3.848) 4.934 2.400 ( 0.018 2.257 0.242) 2.270 2.469 ( 1.880 1.441 1.584) 2.850 2.567 ( 0.127 1.190 -3.036) 3.264 3.237 ( 1.518 -0.112 -14.025) 14.108 3.403 ( -1.089 0.410 -13.316) 13.367 4.429 ( 2.140 3.554 -3.548) 5.459 5.497 ( -1.724 -2.593 15.845) 16.148 6.284 ( 2.077 1.909 1.542) 3.215 6.536 ( -2.155 -2.886 1.811) 4.032 6.568 ( -0.510 -0.262 -7.806) 7.827 7.021 ( 0.642 4.873 2.227) 5.397 7.081 ( 2.628 1.959 3.267) 4.628 13.736 ( 0.907 1.318 2.137) 2.669 13.860 ( 0.725 1.831 3.495) 4.012 14.579 ( -2.959 -4.606 7.849) 9.570 14.865 ( -1.861 7.829 -4.658) 9.298 15.548 ( 1.011 -9.719 -21.572) 23.682 16.869 ( -0.405 -0.775 -0.526) 1.021 ======================= Grid point 295 (67/100) ======================= q-point: ( 0.33 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 1.072 5.562 3.125) 6.469 1.377 ( 1.412 -1.005 -0.011) 1.733 1.432 ( 0.970 4.621 1.056) 4.838 1.471 ( -1.690 2.219 2.381) 3.667 1.793 ( -3.312 -4.237 0.444) 5.396 1.913 ( 0.894 -7.451 -0.919) 7.561 2.081 ( -0.786 4.094 -0.091) 4.170 2.235 ( 3.338 -1.030 1.218) 3.699 2.277 ( -0.472 2.020 4.599) 5.045 2.421 ( -0.752 3.248 -0.411) 3.359 2.523 ( 3.186 0.410 1.916) 3.741 2.557 ( -1.499 -1.153 1.218) 2.250 3.257 ( -1.434 3.185 -13.956) 14.387 3.392 ( 1.092 -2.060 -13.441) 13.642 4.483 ( 0.647 1.730 -3.783) 4.210 5.460 ( -0.375 -1.109 16.426) 16.468 6.334 ( 0.283 2.772 1.834) 3.336 6.474 ( -0.358 -3.454 3.060) 4.628 6.563 ( -0.142 0.036 -9.722) 9.723 7.068 ( -0.002 3.202 3.357) 4.639 7.125 ( 1.133 -0.115 3.488) 3.669 13.752 ( -1.505 3.098 2.599) 4.314 13.899 ( 3.791 -3.409 3.322) 6.085 14.479 ( -1.665 -3.499 11.760) 12.382 14.947 ( -2.580 13.659 -10.376) 17.346 15.458 ( 1.256 -11.426 -20.633) 23.619 16.858 ( -0.074 -0.496 -0.679) 0.844 ======================= Grid point 296 (68/100) ======================= q-point: (-0.56 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -3.255 -0.810 2.798) 4.368 1.339 ( -0.037 -0.586 0.881) 1.059 1.429 ( 3.557 0.249 1.572) 3.897 1.574 ( -7.921 -3.188 2.512) 8.900 1.638 ( 1.173 8.711 -1.834) 8.979 1.951 ( 7.159 -4.004 -0.404) 8.213 2.075 ( -3.956 3.053 0.631) 5.036 2.214 ( -2.812 -0.834 2.914) 4.135 2.300 ( 0.982 -1.264 2.913) 3.324 2.432 ( -1.723 2.120 -1.658) 3.195 2.504 ( -1.981 -1.622 3.176) 4.080 2.571 ( 1.645 -0.421 1.060) 2.001 3.248 ( -2.888 3.178 -14.000) 14.644 3.400 ( 1.933 -2.228 -13.475) 13.794 4.482 ( -1.873 0.334 -3.771) 4.224 5.461 ( 1.271 -0.299 16.416) 16.468 6.327 ( -3.104 1.481 1.933) 3.945 6.480 ( 3.593 -1.689 2.808) 4.862 6.563 ( 0.082 0.130 -9.577) 9.578 7.080 ( -1.555 1.310 3.216) 3.805 7.116 ( -1.280 -0.980 3.592) 3.937 13.751 ( -1.986 2.823 2.591) 4.316 13.899 ( 1.101 -4.886 3.440) 6.076 14.485 ( 4.492 -0.800 11.137) 12.035 14.987 ( -7.115 7.640 -9.639) 14.209 15.414 ( 5.362 -5.033 -20.888) 22.145 16.857 ( 0.449 -0.175 -0.685) 0.838 ======================= Grid point 304 (69/100) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -1.063 -2.127 2.034) 3.129 1.351 ( 1.063 2.127 2.034) 3.129 1.359 ( -0.000 0.000 2.179) 2.179 1.691 ( -2.479 -4.958 -0.022) 5.543 1.691 ( 2.479 4.958 -0.022) 5.543 1.784 ( 0.000 0.000 -1.544) 1.544 2.174 ( -1.991 -3.982 0.320) 4.464 2.174 ( 1.991 3.982 0.320) 4.464 2.300 ( 0.000 -0.000 4.272) 4.272 2.493 ( -1.366 -2.732 -0.942) 3.196 2.493 ( 1.366 2.732 -0.942) 3.196 2.542 ( 0.000 0.000 6.171) 6.171 3.332 ( -1.705 -3.409 -13.619) 14.142 3.332 ( 1.705 3.409 -13.619) 14.142 4.501 ( -0.000 -0.000 -3.909) 3.909 5.448 ( -0.000 -0.000 16.586) 16.586 6.401 ( -1.669 -3.338 2.565) 4.529 6.401 ( 1.669 3.338 2.565) 4.529 6.563 ( -0.000 -0.000 -9.973) 9.973 7.112 ( -0.503 -1.006 3.647) 3.817 7.112 ( 0.503 1.006 3.647) 3.817 13.823 ( -1.716 -3.432 3.142) 4.959 13.823 ( 1.716 3.432 3.142) 4.959 14.440 ( -0.000 -0.000 11.920) 11.920 15.216 ( -5.411 -10.821 -15.922) 19.997 15.216 ( 5.411 10.821 -15.922) 19.997 16.852 ( -0.000 -0.000 -0.722) 0.722 ======================= Grid point 364 (70/100) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.000 0.000 12.686) 12.686 1.249 ( 0.000 0.000 12.686) 12.686 1.677 ( 0.000 0.000 2.215) 2.215 1.688 ( -0.000 -0.000 -5.876) 5.876 1.688 ( 0.000 0.000 -5.876) 5.876 1.881 ( 0.000 0.000 14.897) 14.897 2.025 ( 0.000 -0.000 2.878) 2.878 2.025 ( 0.000 -0.000 2.878) 2.878 2.180 ( 0.000 0.000 3.832) 3.832 2.278 ( 0.000 0.000 -1.222) 1.222 2.278 ( 0.000 0.000 -1.222) 1.222 2.486 ( 0.000 0.000 -8.427) 8.427 3.046 ( 0.000 0.000 -11.294) 11.294 3.046 ( 0.000 -0.000 -11.294) 11.294 4.109 ( 0.000 0.000 -1.853) 1.853 6.219 ( 0.000 0.000 0.527) 0.527 6.219 ( 0.000 0.000 0.527) 0.527 6.286 ( 0.000 0.000 8.356) 8.356 6.647 ( 0.000 0.000 -8.400) 8.400 6.763 ( 0.000 -0.000 1.823) 1.823 6.763 ( 0.000 0.000 1.823) 1.823 13.734 ( 0.000 0.000 1.530) 1.530 13.734 ( 0.000 -0.000 1.530) 1.530 14.521 ( 0.000 0.000 -2.673) 2.673 14.521 ( 0.000 -0.000 -2.673) 2.673 16.140 ( 0.000 0.000 -2.690) 2.690 16.924 ( 0.000 0.000 -0.268) 0.268 ======================= Grid point 365 (71/100) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -1.363 -0.787 11.738) 11.843 1.308 ( 1.122 0.648 14.592) 14.650 1.583 ( -4.745 -2.739 -4.038) 6.806 1.703 ( 1.635 0.944 -0.784) 2.044 1.766 ( 3.310 1.911 -4.904) 6.218 1.901 ( 2.394 1.382 11.746) 12.067 2.023 ( 0.178 0.102 2.775) 2.782 2.078 ( 3.488 2.014 2.531) 4.757 2.181 ( -0.140 -0.081 2.073) 2.080 2.290 ( 0.465 0.269 -1.004) 1.139 2.303 ( 2.846 1.643 0.647) 3.349 2.469 ( -1.214 -0.701 -7.581) 7.710 3.051 ( -0.364 -0.210 -11.572) 11.580 3.055 ( 1.418 0.819 -10.592) 10.718 4.142 ( 2.725 1.573 -1.926) 3.689 6.045 ( -7.642 -4.412 7.558) 11.618 6.232 ( 0.718 0.414 0.202) 0.853 6.412 ( 2.855 1.648 -0.399) 3.321 6.668 ( 3.788 2.187 -5.102) 6.720 6.742 ( -1.495 -0.863 2.105) 2.722 6.846 ( 5.510 3.181 1.012) 6.443 13.731 ( -0.224 -0.129 1.570) 1.591 13.760 ( 2.152 1.243 1.675) 2.997 14.523 ( 0.176 0.102 -2.677) 2.685 14.590 ( 5.388 3.111 -3.121) 6.960 16.016 ( -10.056 -5.806 -2.969) 11.986 16.916 ( -0.660 -0.381 -0.231) 0.796 ======================= Grid point 366 (72/100) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.022 0.013 9.404) 9.404 1.283 ( -2.747 -1.586 14.751) 15.088 1.478 ( -4.015 -2.318 -3.709) 5.937 1.729 ( -0.022 -0.013 -1.753) 1.753 1.839 ( 2.778 1.604 -2.471) 4.050 2.013 ( 6.362 3.673 5.240) 9.024 2.032 ( 0.457 0.264 2.608) 2.661 2.154 ( 2.754 1.590 2.112) 3.817 2.184 ( 0.595 0.343 0.557) 0.884 2.307 ( 0.938 0.542 0.184) 1.099 2.393 ( 4.473 2.582 1.468) 5.369 2.451 ( 0.297 0.171 -4.815) 4.827 3.026 ( -1.751 -1.011 -11.428) 11.606 3.101 ( 2.294 1.325 -10.026) 10.370 4.227 ( 4.283 2.473 -2.117) 5.380 5.899 ( -4.765 -2.751 11.003) 12.302 6.253 ( 1.058 0.611 0.011) 1.222 6.414 ( -1.315 -0.759 -6.839) 7.006 6.696 ( -2.356 -1.360 2.306) 3.566 6.808 ( 6.837 3.948 -0.316) 7.902 6.988 ( 6.165 3.559 1.006) 7.189 13.725 ( -0.232 -0.134 1.595) 1.617 13.836 ( 4.406 2.544 2.150) 5.524 14.528 ( 0.195 0.112 -2.691) 2.701 14.729 ( 5.378 3.105 -2.066) 6.545 15.716 ( -14.340 -8.279 -5.525) 17.456 16.896 ( -0.989 -0.571 -0.256) 1.170 ======================= Grid point 367 (73/100) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 1.272 0.734 6.049) 6.224 1.223 ( -1.542 -0.890 9.457) 9.623 1.408 ( -1.673 -0.966 -2.418) 3.095 1.689 ( -3.645 -2.104 -2.233) 4.765 1.884 ( 0.835 0.482 1.286) 1.608 2.039 ( 0.115 0.066 3.188) 3.191 2.093 ( 0.066 0.038 -1.148) 1.150 2.210 ( 1.572 0.907 -1.588) 2.411 2.257 ( 6.179 3.568 5.016) 8.722 2.326 ( 0.572 0.330 1.236) 1.402 2.491 ( 2.627 1.517 -1.683) 3.469 2.503 ( 4.837 2.793 1.690) 5.836 2.969 ( -3.061 -1.767 -11.224) 11.767 3.153 ( 2.021 1.167 -10.006) 10.275 4.326 ( 3.846 2.220 -2.310) 5.006 5.819 ( -2.263 -1.307 13.122) 13.380 6.280 ( 1.152 0.665 0.035) 1.331 6.380 ( -1.340 -0.774 -9.549) 9.674 6.638 ( -2.372 -1.369 2.336) 3.600 6.955 ( 5.433 3.136 1.723) 6.505 7.115 ( 4.468 2.579 1.224) 5.302 13.721 ( -0.105 -0.060 1.577) 1.582 13.967 ( 6.691 3.863 2.575) 8.143 14.531 ( 0.092 0.053 -2.691) 2.693 14.789 ( -1.068 -0.616 3.593) 3.798 15.414 ( -10.130 -5.849 -12.462) 17.092 16.873 ( -0.895 -0.517 -0.355) 1.093 ======================= Grid point 368 (74/100) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 2.746 1.585 2.468) 4.018 1.242 ( 2.568 1.482 2.314) 3.761 1.407 ( 1.477 0.853 -0.334) 1.738 1.559 ( -7.082 -4.089 -2.226) 8.475 1.867 ( -2.433 -1.405 5.302) 6.001 2.039 ( -0.044 -0.026 3.949) 3.950 2.080 ( -0.735 -0.424 0.121) 0.858 2.252 ( 1.881 1.086 -3.675) 4.269 2.319 ( -0.451 -0.261 3.031) 3.075 2.387 ( 3.549 2.049 3.727) 5.539 2.542 ( 1.271 0.734 -1.140) 1.858 2.605 ( 3.346 1.932 2.933) 4.851 2.892 ( -3.100 -1.790 -11.953) 12.477 3.191 ( 1.147 0.662 -10.352) 10.437 4.391 ( 1.512 0.873 -2.398) 2.966 5.788 ( -0.504 -0.291 14.108) 14.120 6.299 ( 0.294 0.170 0.346) 0.485 6.356 ( -0.658 -0.380 -10.635) 10.663 6.598 ( -0.811 -0.468 2.082) 2.283 7.051 ( 2.617 1.511 2.120) 3.692 7.185 ( 1.376 0.795 1.617) 2.267 13.720 ( 0.011 0.006 1.529) 1.529 14.120 ( 4.879 2.817 3.063) 6.412 14.532 ( 0.011 0.007 -2.680) 2.680 14.717 ( -2.056 -1.187 6.233) 6.670 15.255 ( -4.667 -2.695 -16.124) 17.001 16.858 ( -0.380 -0.219 -0.426) 0.611 ======================= Grid point 369 (75/100) ======================= q-point: (-0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 3.564 2.058 -1.098) 4.259 1.344 ( 4.516 2.608 -0.925) 5.297 1.374 ( -5.077 -2.931 -0.756) 5.911 1.482 ( 3.310 1.911 1.042) 3.961 1.777 ( -5.030 -2.904 8.321) 10.147 2.036 ( -0.266 -0.153 4.222) 4.233 2.058 ( -1.243 -0.718 1.706) 2.230 2.290 ( 1.246 0.720 -4.186) 4.426 2.300 ( -1.043 -0.602 3.731) 3.921 2.418 ( -0.902 -0.521 2.761) 2.951 2.541 ( -1.409 -0.813 -1.676) 2.336 2.619 ( -2.664 -1.538 3.641) 4.766 2.863 ( 1.093 0.631 -12.079) 12.145 3.204 ( -0.072 -0.042 -10.733) 10.734 4.390 ( -1.579 -0.912 -2.350) 2.974 5.792 ( 0.876 0.506 14.108) 14.145 6.288 ( -1.136 -0.656 0.841) 1.559 6.352 ( 0.334 0.193 -10.676) 10.683 6.608 ( 1.590 0.918 1.613) 2.444 7.070 ( -1.157 -0.668 1.355) 1.903 7.177 ( -2.077 -1.199 1.969) 3.103 13.721 ( 0.073 0.042 1.490) 1.493 14.116 ( -4.696 -2.711 3.353) 6.376 14.532 ( -0.023 -0.013 -2.681) 2.681 14.831 ( 11.754 6.786 5.055) 14.483 15.145 ( -5.112 -2.951 -15.331) 16.428 16.857 ( 0.322 0.186 -0.398) 0.545 ======================= Grid point 370 (76/100) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -4.680 -2.702 6.061) 8.120 1.401 ( 3.540 2.044 -3.300) 5.254 1.517 ( 6.515 3.761 -2.878) 8.054 1.578 ( 5.104 2.947 0.478) 5.913 1.646 ( -5.760 -3.326 10.030) 12.035 2.017 ( -2.382 -1.375 3.917) 4.786 2.028 ( -0.371 -0.214 4.210) 4.232 2.258 ( -3.475 -2.006 3.183) 5.121 2.303 ( -0.244 -0.141 -3.702) 3.713 2.379 ( -0.801 -0.462 0.337) 0.984 2.478 ( -3.946 -2.278 -1.944) 4.954 2.513 ( -5.478 -3.163 2.213) 6.701 2.916 ( 2.751 1.588 -10.147) 10.632 3.187 ( -1.395 -0.805 -10.987) 11.105 4.324 ( -3.850 -2.223 -2.210) 4.965 5.829 ( 2.341 1.352 13.094) 13.370 6.256 ( -1.406 -0.811 1.101) 1.961 6.373 ( 1.474 0.851 -9.771) 9.918 6.660 ( 2.562 1.479 1.357) 3.254 6.994 ( -5.365 -3.097 0.068) 6.195 7.096 ( -4.575 -2.641 2.110) 5.688 13.723 ( 0.144 0.083 1.480) 1.490 13.977 ( -6.234 -3.599 2.345) 7.571 14.531 ( -0.092 -0.053 -2.696) 2.698 14.959 ( -6.794 -3.923 -3.884) 8.754 15.236 ( 17.516 10.113 -4.944) 20.821 16.871 ( 0.869 0.502 -0.276) 1.041 ======================= Grid point 371 (77/100) ======================= q-point: (-0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.445 -0.257 11.009) 11.021 1.438 ( -2.301 -1.328 4.779) 5.468 1.556 ( 0.096 0.056 1.802) 1.806 1.610 ( 2.415 1.394 2.481) 3.732 1.725 ( 5.549 3.203 -4.727) 7.962 1.950 ( -3.183 -1.837 7.432) 8.291 2.022 ( -0.043 -0.025 3.991) 3.992 2.143 ( -5.095 -2.942 2.903) 6.561 2.273 ( -2.427 -1.401 -1.886) 3.378 2.363 ( -4.837 -2.793 -3.546) 6.616 2.394 ( -4.228 -2.441 1.458) 5.095 2.410 ( 2.167 1.251 -2.048) 3.234 2.975 ( 2.240 1.293 -10.066) 10.393 3.142 ( -2.356 -1.360 -11.212) 11.538 4.225 ( -4.239 -2.447 -2.048) 5.306 5.908 ( 4.574 2.641 10.964) 12.169 6.229 ( -0.845 -0.488 1.079) 1.455 6.416 ( 1.950 1.126 -7.628) 7.954 6.716 ( 2.132 1.231 1.367) 2.816 6.830 ( -8.162 -4.712 -0.906) 9.468 6.973 ( -5.774 -3.334 1.593) 6.855 13.728 ( 0.212 0.122 1.488) 1.508 13.846 ( -4.736 -2.734 1.738) 5.738 14.527 ( -0.186 -0.107 -2.703) 2.711 14.769 ( -8.493 -4.904 -4.906) 10.966 15.666 ( 17.685 10.210 -2.374) 20.558 16.894 ( 1.026 0.592 -0.172) 1.197 ======================= Grid point 372 (78/100) ======================= q-point: (-0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 2.101 1.213 13.042) 13.265 1.339 ( -4.561 -2.634 11.991) 13.097 1.612 ( 3.215 1.856 -5.305) 6.475 1.654 ( 1.511 0.872 1.999) 2.653 1.765 ( -2.141 -1.236 -5.211) 5.768 1.893 ( -1.229 -0.709 12.056) 12.139 2.025 ( 0.227 0.131 3.446) 3.456 2.060 ( -2.366 -1.366 2.607) 3.776 2.207 ( -2.470 -1.426 1.860) 3.405 2.276 ( -1.598 -0.923 -0.989) 2.094 2.319 ( -2.455 -1.418 -0.572) 2.892 2.464 ( 1.852 1.069 -7.052) 7.369 3.019 ( 1.514 0.874 -10.672) 10.814 3.084 ( -2.334 -1.348 -11.449) 11.762 4.141 ( -2.698 -1.558 -1.912) 3.656 6.049 ( 7.542 4.354 7.553) 11.528 6.217 ( -0.172 -0.099 0.860) 0.883 6.424 ( -3.121 -1.802 -1.382) 3.859 6.664 ( -4.032 -2.328 -4.504) 6.478 6.754 ( 1.027 0.593 1.549) 1.950 6.839 ( -5.328 -3.076 1.146) 6.258 13.732 ( 0.161 0.093 1.503) 1.514 13.762 ( -2.441 -1.410 1.599) 3.241 14.523 ( -0.173 -0.100 -2.688) 2.696 14.594 ( -5.900 -3.406 -3.412) 7.620 16.010 ( 10.837 6.257 -2.574) 12.776 16.916 ( 0.706 0.407 -0.205) 0.840 ======================= Grid point 374 (79/100) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.170 -1.113 11.404) 11.459 1.366 ( -3.262 4.243 12.456) 13.558 1.523 ( -4.242 -2.818 -3.018) 5.920 1.686 ( 3.670 -2.007 -0.179) 4.187 1.787 ( 2.271 -2.008 -4.528) 5.449 1.945 ( 3.449 2.889 7.534) 8.776 2.033 ( 0.881 0.891 3.913) 4.109 2.110 ( 2.129 2.094 2.437) 3.854 2.231 ( -1.074 4.158 0.281) 4.304 2.316 ( 0.505 3.358 -1.544) 3.730 2.371 ( 2.223 4.243 1.116) 4.918 2.436 ( 0.023 -2.254 -4.980) 5.467 3.011 ( 0.984 -2.221 -10.601) 10.876 3.109 ( -0.270 2.795 -10.944) 11.299 4.200 ( 2.357 4.005 -2.036) 5.074 5.935 ( -3.434 -5.334 10.198) 12.010 6.237 ( 1.395 0.504 0.611) 1.604 6.425 ( -0.957 -1.100 -6.225) 6.393 6.706 ( -1.474 -1.045 1.442) 2.312 6.787 ( 3.441 7.253 -0.899) 8.078 6.940 ( 3.866 5.604 1.249) 6.922 13.735 ( 0.130 0.390 1.480) 1.536 13.805 ( 1.445 3.263 1.924) 4.054 14.534 ( 0.587 0.932 -2.772) 2.983 14.699 ( 2.929 7.207 -3.576) 8.562 15.789 ( -7.582 -15.886 -3.415) 17.931 16.901 ( -0.517 -1.011 -0.200) 1.153 ======================= Grid point 375 (80/100) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 1.018 0.983 7.907) 8.032 1.323 ( -5.540 4.113 10.419) 12.497 1.431 ( -3.006 -1.945 -2.462) 4.345 1.689 ( -0.165 -3.855 -0.357) 3.875 1.834 ( 5.359 -2.655 -3.113) 6.742 2.014 ( 1.324 0.505 3.222) 3.520 2.075 ( 1.087 0.084 1.660) 1.986 2.170 ( 3.420 1.705 2.692) 4.675 2.255 ( -0.367 4.560 1.294) 4.755 2.354 ( -0.549 4.020 -0.351) 4.072 2.435 ( 2.964 -0.588 -1.483) 3.366 2.482 ( 3.390 4.880 0.886) 6.008 2.995 ( -0.893 -1.551 -10.939) 11.084 3.136 ( 0.856 1.532 -10.185) 10.335 4.292 ( 3.253 3.757 -2.245) 5.453 5.842 ( -2.471 -2.622 12.536) 13.044 6.271 ( 1.343 1.357 0.364) 1.944 6.391 ( -1.110 -1.424 -9.054) 9.233 6.652 ( -1.967 -2.697 2.120) 3.954 6.928 ( 3.600 6.860 0.917) 7.801 7.066 ( 4.493 3.874 1.309) 6.076 13.740 ( -0.707 1.503 1.501) 2.238 13.885 ( 4.725 2.169 2.496) 5.767 14.559 ( -0.039 2.870 -3.028) 4.172 14.796 ( 0.637 3.233 0.015) 3.295 15.480 ( -8.390 -14.102 -8.215) 18.350 16.880 ( -0.711 -0.984 -0.287) 1.248 ======================= Grid point 376 (81/100) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 1.718 3.578 3.727) 5.444 1.284 ( -3.338 5.020 5.246) 7.991 1.395 ( 0.274 -0.000 -0.922) 0.962 1.612 ( -3.593 -4.918 -0.570) 6.117 1.874 ( 0.488 -2.300 0.464) 2.396 2.014 ( 1.393 -4.262 0.440) 4.506 2.056 ( -0.337 -0.133 1.649) 1.688 2.256 ( 1.811 3.052 0.639) 3.606 2.318 ( 3.104 2.211 3.554) 5.211 2.370 ( -1.535 2.706 1.150) 3.317 2.500 ( 3.815 0.222 -1.084) 3.972 2.583 ( 2.570 3.891 2.412) 5.250 2.951 ( -3.243 0.442 -11.263) 11.729 3.166 ( 1.653 -0.126 -10.144) 10.279 4.375 ( 2.182 2.419 -2.416) 4.056 5.794 ( -0.983 -1.131 13.943) 14.023 6.306 ( 0.497 2.060 0.383) 2.154 6.363 ( -0.741 -0.852 -10.526) 10.587 6.594 ( -1.035 -2.906 2.161) 3.767 7.039 ( 2.270 4.598 2.007) 5.507 7.160 ( 2.744 1.723 1.560) 3.596 13.741 ( -1.147 2.021 1.591) 2.817 14.006 ( 7.286 -0.246 2.899) 7.845 14.593 ( -0.952 5.923 -3.542) 6.966 14.754 ( -4.907 -2.632 6.096) 8.256 15.267 ( -2.905 -8.127 -14.952) 17.264 16.860 ( -0.452 -0.737 -0.387) 0.947 ======================= Grid point 377 (82/100) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 1.129 2.450 1.231) 2.965 1.346 ( 2.316 7.283 -1.325) 7.757 1.437 ( 1.266 2.689 1.114) 3.174 1.473 ( -5.195 -3.696 -0.331) 6.384 1.796 ( -3.290 -6.000 5.419) 8.729 2.020 ( 3.446 -3.789 0.178) 5.125 2.058 ( -0.859 1.427 2.464) 2.974 2.286 ( -1.021 2.095 1.035) 2.550 2.354 ( -2.231 2.405 0.961) 3.418 2.385 ( 2.710 -1.699 2.487) 4.052 2.539 ( 0.560 -0.915 -1.229) 1.632 2.637 ( 0.269 0.805 3.898) 3.989 2.907 ( -3.200 3.149 -11.835) 12.657 3.187 ( 1.331 -1.144 -10.482) 10.628 4.407 ( -0.409 0.642 -2.455) 2.570 5.782 ( 0.386 -0.319 14.405) 14.414 6.318 ( -1.519 1.717 0.702) 2.398 6.350 ( -0.100 -0.226 -10.948) 10.951 6.572 ( 1.662 -1.943 1.833) 3.146 7.092 ( -0.369 2.234 1.880) 2.943 7.190 ( -0.280 -0.363 1.900) 1.954 13.742 ( -1.193 2.090 1.625) 2.904 14.083 ( 2.981 -5.243 3.273) 6.863 14.607 ( -5.287 4.415 -1.518) 7.053 14.724 ( 6.183 3.587 3.329) 7.885 15.166 ( -2.041 -5.794 -14.949) 16.162 16.852 ( 0.165 -0.335 -0.419) 0.561 ======================= Grid point 379 (83/100) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -6.464 -3.019 2.738) 7.641 1.338 ( 3.417 1.140 -1.392) 3.861 1.500 ( 4.803 7.310 -3.420) 9.391 1.536 ( 2.708 4.922 1.170) 5.738 1.666 ( -3.294 -7.307 8.521) 11.698 2.042 ( 0.625 0.200 2.664) 2.744 2.045 ( -1.239 0.022 1.715) 2.116 2.263 ( -1.751 -2.023 2.874) 3.926 2.338 ( -2.015 1.836 -1.546) 3.134 2.384 ( -0.508 -1.403 1.894) 2.412 2.504 ( -2.238 -2.632 -1.121) 3.632 2.595 ( -4.773 -0.734 2.547) 5.459 2.916 ( -0.005 3.692 -10.805) 11.418 3.186 ( 0.137 -1.592 -10.736) 10.854 4.374 ( -3.231 -0.656 -2.356) 4.052 5.799 ( 1.748 0.149 13.939) 14.049 6.292 ( -2.602 0.859 1.056) 2.937 6.357 ( 0.953 0.316 -10.581) 10.628 6.608 ( 3.511 -0.757 1.507) 3.895 7.065 ( -4.160 0.046 0.855) 4.247 7.146 ( -3.316 -1.521 2.213) 4.267 13.742 ( -1.097 1.892 1.578) 2.697 14.011 ( -3.062 -6.180 2.864) 7.468 14.574 ( -2.859 2.950 -2.110) 4.618 14.947 ( 7.993 0.969 5.909) 9.987 15.091 ( 3.111 1.048 -16.317) 16.644 16.859 ( 0.815 0.043 -0.351) 0.888 ======================= Grid point 380 (84/100) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -2.971 -1.106 7.901) 8.513 1.407 ( 3.068 -1.029 -0.631) 3.297 1.525 ( -1.001 -7.131 7.706) 10.547 1.631 ( 1.311 4.167 2.308) 4.941 1.674 ( 4.674 7.717 -4.941) 10.287 2.004 ( -3.201 0.373 4.339) 5.405 2.050 ( -1.356 1.597 3.485) 4.066 2.186 ( -3.323 -3.565 2.377) 5.423 2.304 ( -2.422 -1.194 -0.840) 2.828 2.381 ( 0.252 1.218 -3.025) 3.271 2.417 ( -3.517 -3.031 0.204) 4.647 2.482 ( -6.557 -0.491 1.344) 6.711 2.963 ( 1.424 2.565 -10.179) 10.593 3.159 ( -1.321 -1.727 -10.849) 11.065 4.291 ( -4.884 -0.858 -2.192) 5.422 5.848 ( 3.571 0.340 12.514) 13.018 6.257 ( -2.080 0.679 0.982) 2.399 6.388 ( 1.964 0.535 -9.231) 9.453 6.665 ( 3.475 -0.698 1.537) 3.864 6.949 ( -7.890 -1.472 -0.009) 8.026 7.054 ( -5.540 -1.021 1.893) 5.943 13.741 ( -0.867 1.227 1.489) 2.116 13.893 ( -4.132 -3.569 2.220) 5.894 14.555 ( -2.059 1.575 -2.748) 3.778 14.860 ( -6.449 -4.908 -3.723) 8.919 15.415 ( 19.158 6.566 -4.627) 20.774 16.879 ( 1.188 0.209 -0.240) 1.229 ======================= Grid point 385 (85/100) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 1.286 5.564 3.769) 6.842 1.358 ( -0.466 -1.344 -0.381) 1.472 1.464 ( -6.110 5.338 5.871) 10.015 1.592 ( -0.697 -4.835 1.702) 5.173 1.738 ( 8.260 -6.110 -2.945) 10.688 2.011 ( -4.321 -3.598 -1.202) 5.750 2.068 ( 1.508 2.168 3.266) 4.201 2.225 ( 1.910 3.126 3.440) 5.025 2.339 ( 0.217 3.556 1.427) 3.838 2.408 ( 1.529 -0.742 1.407) 2.207 2.451 ( 0.732 3.771 -1.805) 4.244 2.585 ( 2.187 4.438 2.314) 5.462 2.975 ( 1.339 -0.211 -10.751) 10.836 3.155 ( -0.834 0.284 -10.358) 10.396 4.367 ( 1.958 3.323 -2.412) 4.549 5.799 ( -1.159 -1.636 13.897) 14.041 6.309 ( 1.952 2.397 0.860) 3.209 6.363 ( -0.460 -1.184 -10.561) 10.637 6.591 ( -2.461 -3.250 1.793) 4.453 7.057 ( 1.962 5.439 1.294) 5.925 7.134 ( 2.339 2.754 1.946) 4.104 13.775 ( 1.044 1.660 1.593) 2.526 13.927 ( 0.882 2.112 2.849) 3.654 14.620 ( 2.660 2.446 -2.117) 4.188 14.856 ( -6.087 2.447 2.029) 6.867 15.193 ( -0.996 -12.816 -12.356) 17.830 16.860 ( -0.492 -0.909 -0.342) 1.089 ======================= Grid point 386 (86/100) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.585 4.477 2.411) 5.118 1.369 ( 1.701 1.725 0.040) 2.423 1.455 ( -0.607 4.294 1.205) 4.501 1.525 ( -2.877 -0.279 2.299) 3.693 1.791 ( 0.362 -5.093 -0.683) 5.151 1.877 ( 1.013 -8.012 -1.420) 8.199 2.111 ( -0.844 4.270 2.674) 5.108 2.278 ( 2.571 -1.917 2.559) 4.103 2.370 ( -0.498 2.898 2.900) 4.130 2.413 ( -1.361 2.301 0.407) 2.704 2.505 ( 2.224 -0.195 -1.070) 2.476 2.638 ( 0.675 1.434 3.766) 4.086 2.995 ( -1.574 3.680 -10.979) 11.686 3.143 ( 0.969 -2.168 -10.267) 10.538 4.416 ( 0.635 1.539 -2.570) 3.062 5.775 ( -0.233 -0.688 14.659) 14.677 6.347 ( -0.178 -0.183 -10.463) 10.467 6.365 ( 0.134 3.172 0.099) 3.176 6.525 ( -0.311 -3.830 1.844) 4.262 7.123 ( 0.319 3.417 2.018) 3.982 7.181 ( 1.036 0.275 1.977) 2.249 13.799 ( -1.448 3.638 1.914) 4.358 13.966 ( 3.722 -3.396 3.034) 5.881 14.665 ( 0.472 -1.972 5.580) 5.937 14.777 ( -4.438 7.832 -5.150) 10.371 15.100 ( 0.917 -8.200 -13.806) 16.083 16.846 ( -0.118 -0.541 -0.406) 0.687 ======================= Grid point 387 (87/100) ======================= q-point: (-0.56 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.762 2.338 -0.017) 2.459 1.378 ( -5.022 -2.714 2.110) 6.085 1.459 ( 4.112 1.683 1.295) 4.628 1.591 ( 0.069 8.795 -2.424) 9.123 1.650 ( -3.450 -5.502 4.800) 8.075 1.924 ( 7.679 -4.970 -1.818) 9.326 2.113 ( -3.223 2.858 2.721) 5.095 2.274 ( -0.015 -2.843 2.885) 4.051 2.383 ( -0.429 0.933 3.765) 3.902 2.402 ( -2.743 2.644 -1.125) 3.972 2.507 ( -0.611 -1.943 -0.799) 2.188 2.642 ( -1.223 -0.116 3.690) 3.889 2.986 ( -3.240 3.600 -10.852) 11.883 3.149 ( 1.916 -2.116 -10.435) 10.818 4.416 ( -1.673 0.233 -2.558) 3.066 5.776 ( 0.832 -0.210 14.661) 14.686 6.347 ( 0.399 0.008 -11.341) 11.348 6.360 ( -3.427 1.793 1.182) 4.044 6.529 ( 3.811 -1.842 1.634) 4.538 7.130 ( -2.437 1.164 1.682) 3.181 7.176 ( -1.187 -0.636 2.223) 2.599 13.799 ( -2.465 3.052 1.939) 4.376 13.967 ( 1.212 -4.927 3.005) 5.897 14.644 ( -0.900 0.723 3.637) 3.816 14.847 ( 2.452 4.156 -3.069) 5.718 15.051 ( 1.963 -3.414 -13.969) 14.513 16.846 ( 0.511 -0.160 -0.401) 0.669 ======================= Grid point 395 (88/100) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.736 -1.472 1.902) 2.515 1.394 ( 0.736 1.472 1.902) 2.515 1.398 ( -0.000 0.000 1.576) 1.576 1.695 ( -1.761 -3.521 0.429) 3.960 1.695 ( 1.760 3.521 0.429) 3.960 1.725 ( 0.000 0.000 -3.103) 3.103 2.205 ( -2.035 -4.070 2.164) 5.039 2.205 ( 2.035 4.070 2.164) 5.039 2.397 ( 0.000 -0.000 4.142) 4.142 2.475 ( -1.275 -2.550 -0.647) 2.924 2.475 ( 1.275 2.550 -0.647) 2.924 2.650 ( -0.000 -0.000 4.138) 4.138 3.079 ( -1.841 -3.683 -10.464) 11.245 3.079 ( 1.841 3.683 -10.464) 11.245 4.432 ( -0.000 -0.000 -2.653) 2.653 5.767 ( -0.000 -0.000 14.941) 14.941 6.344 ( -0.000 -0.000 -11.675) 11.675 6.443 ( -1.884 -3.768 1.489) 4.468 6.443 ( 1.884 3.768 1.489) 4.468 7.171 ( -0.571 -1.141 2.098) 2.455 7.171 ( 0.571 1.141 2.098) 2.455 13.883 ( -1.982 -3.965 2.555) 5.117 13.883 ( 1.982 3.965 2.555) 5.117 14.636 ( 0.000 -0.000 7.024) 7.024 14.941 ( -3.234 -6.468 -10.386) 12.655 14.941 ( 3.234 6.468 -10.386) 12.655 16.840 ( -0.000 -0.000 -0.415) 0.415 ======================= Grid point 455 (89/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 0.000 -0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 -0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 2.068 ( -0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.264 ( -0.000 -0.000 0.000) 0.000 2.264 ( 0.000 -0.000 0.000) 0.000 2.355 ( -0.000 -0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 4.089 ( -0.000 0.000 0.000) 0.000 6.225 ( -0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 -0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 -0.000 0.000) 0.000 6.782 ( 0.000 -0.000 0.000) 0.000 13.750 ( 0.000 0.000 0.000) 0.000 13.750 ( 0.000 -0.000 0.000) 0.000 14.492 ( 0.000 0.000 0.000) 0.000 14.492 ( -0.000 -0.000 0.000) 0.000 16.112 ( 0.000 0.000 0.000) 0.000 16.921 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 457 (90/100) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -1.664 -0.961 7.314) 7.562 1.413 ( -1.512 -0.873 -8.441) 8.620 1.593 ( 0.372 0.215 9.107) 9.117 1.627 ( 3.260 1.882 -7.817) 8.676 1.696 ( -0.010 -0.006 -0.187) 0.188 2.041 ( -1.886 -1.089 -0.105) 2.180 2.072 ( 0.261 0.151 0.256) 0.395 2.107 ( 2.789 1.610 -0.847) 3.330 2.205 ( -0.229 -0.132 1.050) 1.082 2.280 ( 0.945 0.546 -0.695) 1.294 2.316 ( 3.387 1.956 0.237) 3.919 2.363 ( 0.798 0.461 0.122) 0.929 2.910 ( -0.714 -0.412 -1.002) 1.298 2.945 ( 2.126 1.228 0.932) 2.626 4.121 ( 2.653 1.531 -0.005) 3.063 6.137 ( -4.881 -2.818 0.214) 5.640 6.230 ( 0.449 0.259 -0.385) 0.646 6.405 ( -3.907 -2.256 0.133) 4.514 6.606 ( 8.695 5.020 0.024) 10.040 6.767 ( -1.258 -0.726 0.317) 1.487 6.855 ( 5.327 3.075 -0.225) 6.155 13.748 ( -0.189 -0.109 0.047) 0.224 13.778 ( 2.401 1.386 0.037) 2.773 14.494 ( 0.168 0.097 -0.003) 0.194 14.556 ( 5.138 2.966 0.059) 5.933 15.985 ( -10.489 -6.056 -0.126) 12.113 16.913 ( -0.653 -0.377 -0.010) 0.754 ======================= Grid point 459 (91/100) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -1.970 -1.138 7.541) 7.877 1.359 ( -2.293 -1.324 -8.031) 8.456 1.545 ( -4.992 -2.882 10.356) 11.852 1.687 ( -1.108 -0.640 -2.152) 2.504 1.721 ( 4.538 2.620 -8.681) 10.140 2.046 ( 1.618 0.934 -1.842) 2.624 2.079 ( 0.315 0.182 -0.148) 0.393 2.186 ( 4.478 2.585 -0.136) 5.172 2.215 ( 0.760 0.439 2.950) 3.077 2.307 ( 1.390 0.803 0.674) 1.741 2.402 ( 2.715 1.567 -0.502) 3.174 2.407 ( 4.328 2.498 0.084) 4.998 2.882 ( -1.672 -0.965 -1.649) 2.539 3.002 ( 2.489 1.437 1.290) 3.150 4.204 ( 4.176 2.411 -0.026) 4.822 6.046 ( -2.725 -1.573 0.448) 3.178 6.246 ( 0.961 0.555 -0.624) 1.273 6.310 ( -3.956 -2.284 -0.252) 4.575 6.725 ( -2.240 -1.293 0.534) 2.641 6.813 ( 8.458 4.883 0.651) 9.788 6.994 ( 6.110 3.527 -0.387) 7.066 13.743 ( -0.225 -0.130 0.076) 0.271 13.863 ( 4.798 2.770 0.295) 5.548 14.499 ( 0.188 0.109 -0.010) 0.218 14.705 ( 6.951 4.013 0.773) 8.063 15.656 ( -16.743 -9.666 -1.066) 19.362 16.893 ( -1.028 -0.593 -0.039) 1.187 ======================= Grid point 461 (92/100) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -1.619 -0.934 5.220) 5.545 1.334 ( 0.463 0.268 -4.601) 4.632 1.401 ( -6.095 -3.519 7.502) 10.286 1.629 ( -3.933 -2.271 -3.338) 5.636 1.827 ( 4.242 2.449 -6.873) 8.440 2.071 ( 0.626 0.362 -1.532) 1.694 2.088 ( 0.412 0.238 -0.212) 0.521 2.226 ( 0.073 0.042 3.316) 3.317 2.311 ( 4.012 2.316 -0.884) 4.717 2.347 ( 3.210 1.853 2.070) 4.245 2.477 ( 3.133 1.809 -0.506) 3.653 2.517 ( 5.019 2.898 0.528) 5.820 2.830 ( -2.863 -1.653 -1.846) 3.786 3.052 ( 1.698 0.981 1.075) 2.236 4.301 ( 3.776 2.180 -0.039) 4.361 6.005 ( -0.939 -0.542 0.679) 1.279 6.230 ( -2.782 -1.606 -0.624) 3.272 6.274 ( 1.292 0.746 -0.617) 1.614 6.668 ( -2.465 -1.423 0.554) 2.900 6.984 ( 5.876 3.393 1.020) 6.862 7.123 ( 4.648 2.683 -0.493) 5.389 13.739 ( -0.135 -0.078 0.071) 0.171 14.000 ( 6.870 3.966 0.318) 7.939 14.502 ( 0.099 0.057 -0.013) 0.115 14.845 ( 3.964 2.289 3.973) 6.061 15.259 ( -15.664 -9.043 -4.250) 18.580 16.869 ( -0.930 -0.537 -0.045) 1.075 ======================= Grid point 463 (93/100) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -0.639 -0.369 1.857) 1.998 1.288 ( -2.588 -1.494 2.881) 4.151 1.393 ( 3.870 2.234 -1.040) 4.588 1.515 ( -5.330 -3.077 -2.017) 6.477 1.903 ( 1.913 1.104 -2.871) 3.623 2.083 ( 0.337 0.195 -0.389) 0.551 2.096 ( 0.220 0.127 -0.067) 0.262 2.220 ( -0.354 -0.205 1.615) 1.666 2.345 ( 0.470 0.272 -0.515) 0.749 2.442 ( 2.708 1.564 0.992) 3.281 2.529 ( 1.091 0.630 -0.332) 1.303 2.634 ( 4.746 2.740 1.145) 5.598 2.749 ( -3.874 -2.237 -1.611) 4.754 3.079 ( 0.577 0.333 0.420) 0.788 4.366 ( 1.518 0.876 -0.019) 1.753 5.994 ( -0.170 -0.098 0.373) 0.421 6.185 ( -1.008 -0.582 -0.369) 1.221 6.300 ( 0.726 0.419 -0.282) 0.884 6.622 ( -1.204 -0.695 0.262) 1.415 7.078 ( 2.099 1.212 0.495) 2.474 7.200 ( 1.733 1.001 -0.234) 2.015 13.737 ( -0.037 -0.022 0.029) 0.052 14.159 ( 5.341 3.084 -0.061) 6.168 14.504 ( 0.022 0.013 -0.006) 0.026 14.809 ( -5.870 -3.389 4.482) 8.126 15.052 ( -1.485 -0.857 -4.396) 4.719 16.853 ( -0.375 -0.216 -0.019) 0.433 ======================= Grid point 475 (94/100) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -1.694 -2.934 0.000) 3.388 1.395 ( -1.082 -1.873 -0.000) 2.163 1.612 ( 0.597 1.034 0.000) 1.194 1.653 ( 0.021 0.036 -0.000) 0.041 1.693 ( -0.235 -0.407 0.000) 0.471 2.026 ( 0.490 0.849 0.000) 0.981 2.092 ( 0.623 1.080 0.000) 1.247 2.143 ( 1.174 2.034 0.000) 2.348 2.232 ( 1.556 2.695 0.000) 3.112 2.288 ( 0.494 0.856 0.000) 0.988 2.378 ( 1.556 2.696 0.000) 3.113 2.391 ( 1.975 3.422 0.000) 3.951 2.895 ( -0.601 -1.041 0.000) 1.202 2.984 ( 1.334 2.311 0.000) 2.668 4.179 ( 2.274 3.938 0.000) 4.547 6.065 ( -1.949 -3.376 0.000) 3.898 6.243 ( 0.592 1.026 0.000) 1.185 6.335 ( -2.397 -4.151 0.000) 4.793 6.719 ( 0.168 0.291 0.000) 0.336 6.780 ( 3.793 6.569 0.000) 7.585 6.954 ( 3.464 5.999 0.000) 6.927 13.751 ( 0.184 0.319 0.000) 0.368 13.826 ( 1.912 3.311 0.000) 3.824 14.505 ( 0.499 0.863 0.000) 0.997 14.657 ( 3.754 6.502 0.000) 7.508 15.758 ( -9.044 -15.665 0.000) 18.088 16.899 ( -0.569 -0.985 0.000) 1.138 ======================= Grid point 477 (95/100) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -0.566 -2.083 1.132) 2.438 1.353 ( -1.270 -0.895 -1.075) 1.889 1.535 ( -8.701 1.821 8.769) 12.486 1.659 ( -1.304 -2.439 -2.950) 4.044 1.724 ( 6.484 -1.882 -7.142) 9.828 2.053 ( 0.537 0.148 -0.202) 0.592 2.096 ( -0.643 -0.009 -0.331) 0.724 2.206 ( 3.624 1.664 0.906) 4.089 2.287 ( 1.115 3.969 1.160) 4.282 2.336 ( 1.849 3.182 -0.078) 3.681 2.428 ( 2.940 0.863 -0.037) 3.064 2.492 ( 3.493 5.431 0.074) 6.457 2.865 ( -1.910 -0.627 -1.072) 2.278 3.029 ( 1.694 0.991 0.747) 2.100 4.268 ( 3.157 3.686 -0.020) 4.854 6.015 ( -1.059 -1.258 0.341) 1.679 6.253 ( -2.489 -3.048 -0.293) 3.946 6.271 ( 0.867 1.858 -0.363) 2.082 6.677 ( -1.531 -3.028 0.332) 3.409 6.943 ( 4.809 6.954 0.564) 8.474 7.077 ( 4.203 4.253 -0.305) 5.988 13.756 ( -0.615 1.422 0.018) 1.549 13.916 ( 5.116 2.305 0.228) 5.615 14.525 ( -0.141 2.497 -0.077) 2.503 14.794 ( 4.764 4.344 1.350) 6.587 15.394 ( -13.113 -15.346 -1.467) 20.239 16.876 ( -0.778 -0.984 -0.025) 1.255 ======================= Grid point 479 (96/100) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.238 0.078 2.223) 2.237 1.359 ( 1.744 1.197 -1.407) 2.541 1.405 ( -7.623 3.149 4.978) 9.633 1.579 ( -4.744 -2.498 -2.300) 5.834 1.820 ( 6.452 -2.765 -5.888) 9.162 2.030 ( 0.579 -4.958 1.493) 5.210 2.098 ( -0.132 1.335 -0.110) 1.346 2.269 ( -0.201 4.010 1.101) 4.163 2.349 ( 2.294 1.514 -0.897) 2.891 2.388 ( 1.180 1.596 0.794) 2.138 2.495 ( 3.271 0.398 0.174) 3.299 2.608 ( 3.303 5.013 0.585) 6.031 2.816 ( -3.679 0.692 -1.368) 3.985 3.059 ( 1.413 -0.455 0.651) 1.620 4.349 ( 2.154 2.356 -0.024) 3.193 5.997 ( -0.310 -0.233 0.450) 0.594 6.193 ( -1.380 -1.866 -0.442) 2.363 6.307 ( 0.469 2.533 -0.381) 2.604 6.620 ( -1.057 -3.182 0.360) 3.372 7.067 ( 2.471 4.357 0.683) 5.056 7.173 ( 2.851 2.042 -0.364) 3.526 13.759 ( -1.128 2.056 0.012) 2.345 14.043 ( 7.468 -0.119 0.148) 7.470 14.551 ( -0.912 4.746 -0.376) 4.847 14.862 ( -2.151 -1.154 6.590) 7.028 15.066 ( -6.057 -8.915 -6.315) 12.492 16.856 ( -0.486 -0.731 -0.024) 0.878 ======================= Grid point 481 (97/100) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -1.077 1.866 0.000) 2.155 1.327 ( -2.272 3.934 0.000) 4.543 1.449 ( -1.062 1.839 0.000) 2.123 1.469 ( -0.117 0.203 0.000) 0.234 1.870 ( 2.482 -4.298 0.000) 4.963 2.004 ( 3.663 -6.344 -0.000) 7.326 2.105 ( -0.776 1.344 0.000) 1.552 2.286 ( -2.797 4.845 0.000) 5.595 2.379 ( -1.419 2.458 0.000) 2.839 2.409 ( 2.255 -3.906 0.000) 4.511 2.528 ( 0.382 -0.662 0.000) 0.764 2.680 ( -0.247 0.427 -0.000) 0.494 2.771 ( -2.688 4.656 0.000) 5.376 3.069 ( 0.776 -1.345 0.000) 1.553 4.381 ( -0.344 0.597 0.000) 0.689 5.994 ( -0.041 0.071 0.000) 0.082 6.171 ( 0.394 -0.683 0.000) 0.789 6.326 ( -1.228 2.127 0.000) 2.456 6.591 ( 1.268 -2.196 0.000) 2.536 7.111 ( -1.075 1.862 0.000) 2.150 7.210 ( 0.039 -0.067 0.000) 0.077 13.759 ( -1.282 2.221 0.000) 2.564 14.124 ( 3.155 -5.465 -0.000) 6.310 14.583 ( -3.688 6.388 -0.000) 7.376 14.754 ( 0.750 -1.299 0.000) 1.500 15.016 ( 1.705 -2.953 0.000) 3.409 16.847 ( 0.183 -0.316 0.000) 0.365 ======================= Grid point 497 (98/100) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 0.532 0.922 0.000) 1.065 1.349 ( 0.624 1.080 -0.000) 1.247 1.562 ( -1.859 -3.219 0.000) 3.717 1.593 ( -0.614 -1.064 0.000) 1.228 1.695 ( 0.122 0.212 0.000) 0.244 1.996 ( -3.066 -5.310 0.000) 6.131 2.116 ( 1.128 1.953 0.000) 2.256 2.262 ( 1.857 3.216 0.000) 3.714 2.348 ( 1.354 2.346 0.000) 2.709 2.428 ( 2.404 4.164 -0.000) 4.808 2.434 ( 0.218 0.377 0.000) 0.436 2.605 ( 2.981 5.162 0.000) 5.961 2.859 ( 0.062 0.108 0.000) 0.125 3.038 ( -0.034 -0.059 0.000) 0.068 4.341 ( 1.870 3.238 0.000) 3.739 5.999 ( -0.219 -0.379 0.000) 0.437 6.196 ( -1.417 -2.455 0.000) 2.835 6.319 ( 1.604 2.778 0.000) 3.208 6.609 ( -2.040 -3.533 0.000) 4.079 7.071 ( 3.046 5.276 0.000) 6.093 7.155 ( 1.865 3.231 0.000) 3.731 13.792 ( 1.067 1.848 0.000) 2.134 13.959 ( 1.262 2.186 0.000) 2.525 14.590 ( 2.054 3.557 0.000) 4.107 14.869 ( 1.532 2.654 0.000) 3.064 15.077 ( -8.524 -14.764 -0.000) 17.048 16.856 ( -0.538 -0.931 0.000) 1.075 ======================= Grid point 499 (99/100) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 0.720 3.841 -0.136) 3.910 1.392 ( 0.798 1.855 0.910) 2.215 1.472 ( -3.348 0.638 0.224) 3.415 1.555 ( -5.108 2.706 1.114) 5.887 1.745 ( 6.146 -3.745 -3.979) 8.224 1.884 ( -0.390 -8.851 1.799) 9.041 2.151 ( -0.817 3.590 0.063) 3.682 2.308 ( 2.540 -2.334 -0.059) 3.450 2.388 ( -0.779 4.210 0.333) 4.294 2.426 ( -1.390 1.708 -0.473) 2.252 2.499 ( 2.239 -0.277 0.204) 2.265 2.679 ( 1.137 1.759 0.170) 2.102 2.869 ( -1.807 4.316 -0.354) 4.692 3.031 ( 0.868 -2.408 0.197) 2.567 4.389 ( 0.629 1.468 -0.004) 1.597 5.996 ( -0.053 0.053 0.093) 0.119 6.160 ( -0.359 -1.249 -0.094) 1.303 6.373 ( 0.107 3.877 -0.107) 3.880 6.545 ( -0.285 -4.111 0.106) 4.123 7.146 ( 0.401 3.236 0.191) 3.266 7.200 ( 1.037 0.548 -0.134) 1.180 13.820 ( -1.441 3.957 -0.021) 4.211 14.001 ( 3.859 -3.606 0.047) 5.281 14.667 ( 1.988 5.535 -1.126) 5.988 14.800 ( -8.478 -3.270 3.948) 9.907 14.931 ( 3.260 -4.937 -2.838) 6.562 16.842 ( -0.131 -0.542 -0.004) 0.558 ======================= Grid point 517 (100/100) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 0.00e+00 0.00e+00 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -0.039 -0.067 0.000) 0.077 1.415 ( 0.036 0.069 0.000) 0.078 1.416 ( 0.003 -0.002 0.000) 0.003 1.690 ( -0.000 -0.000 0.000) 0.000 1.702 ( -0.744 -1.489 0.000) 1.664 1.702 ( 0.744 1.489 0.000) 1.665 2.233 ( -1.915 -3.830 0.000) 4.282 2.233 ( 1.915 3.830 0.000) 4.282 2.441 ( -0.000 -0.000 0.000) 0.000 2.469 ( -1.245 -2.490 0.000) 2.784 2.469 ( 1.245 2.490 0.000) 2.784 2.693 ( -0.000 -0.000 0.000) 0.000 2.962 ( -1.918 -3.836 0.000) 4.289 2.962 ( 1.918 3.836 0.000) 4.289 4.404 ( -0.000 -0.000 0.000) 0.000 5.997 ( -0.000 -0.000 0.000) 0.000 6.147 ( -0.000 -0.000 0.000) 0.000 6.458 ( -1.964 -3.928 0.000) 4.391 6.458 ( 1.964 3.928 0.000) 4.391 7.193 ( -0.604 -1.208 0.000) 1.350 7.193 ( 0.604 1.208 0.000) 1.350 13.912 ( -2.168 -4.336 0.000) 4.848 13.912 ( 2.168 4.336 0.000) 4.848 14.708 ( -0.000 0.000 0.000) 0.000 14.831 ( -2.224 -4.449 0.000) 4.974 14.831 ( 2.224 4.449 0.000) 4.974 16.836 ( -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 3/21870 10.0 43.360 43.360 31.505 -0.000 -0.000 0.000 3/21870 20.0 9.805 9.805 7.093 -0.000 0.000 0.000 3/21870 30.0 5.500 5.500 4.096 -0.000 0.000 0.000 3/21870 40.0 3.845 3.845 2.991 -0.000 0.000 0.000 3/21870 50.0 2.959 2.959 2.408 -0.000 0.000 0.000 3/21870 60.0 2.411 2.411 2.045 -0.000 0.000 0.000 3/21870 70.0 2.040 2.040 1.795 -0.000 0.000 0.000 3/21870 80.0 1.774 1.774 1.611 -0.000 0.000 0.000 3/21870 90.0 1.574 1.574 1.471 -0.000 0.000 0.000 3/21870 100.0 1.419 1.419 1.360 -0.000 0.000 0.000 3/21870 110.0 1.295 1.295 1.270 -0.000 0.000 0.000 3/21870 120.0 1.194 1.194 1.197 -0.000 0.000 0.000 3/21870 130.0 1.110 1.110 1.135 -0.000 0.000 0.000 3/21870 140.0 1.040 1.040 1.082 -0.000 0.000 0.000 3/21870 150.0 0.979 0.979 1.036 -0.000 0.000 0.000 3/21870 160.0 0.926 0.926 0.996 -0.000 0.000 0.000 3/21870 170.0 0.879 0.879 0.959 -0.000 0.000 0.000 3/21870 180.0 0.837 0.837 0.926 -0.000 0.000 0.000 3/21870 190.0 0.800 0.800 0.896 -0.000 0.000 0.000 3/21870 200.0 0.766 0.766 0.868 -0.000 0.000 0.000 3/21870 210.0 0.735 0.735 0.841 -0.000 0.000 0.000 3/21870 220.0 0.707 0.707 0.817 -0.000 0.000 0.000 3/21870 230.0 0.681 0.681 0.793 -0.000 0.000 0.000 3/21870 240.0 0.657 0.657 0.772 -0.000 0.000 0.000 3/21870 250.0 0.634 0.634 0.751 -0.000 0.000 0.000 3/21870 260.0 0.614 0.614 0.731 -0.000 0.000 0.000 3/21870 270.0 0.594 0.594 0.712 -0.000 0.000 0.000 3/21870 280.0 0.576 0.576 0.694 -0.000 0.000 0.000 3/21870 290.0 0.558 0.558 0.677 -0.000 0.000 0.000 3/21870 300.0 0.542 0.542 0.660 -0.000 0.000 0.000 3/21870 310.0 0.527 0.527 0.644 -0.000 0.000 0.000 3/21870 320.0 0.512 0.512 0.629 -0.000 0.000 0.000 3/21870 330.0 0.498 0.498 0.615 -0.000 0.000 0.000 3/21870 340.0 0.485 0.485 0.601 -0.000 0.000 0.000 3/21870 350.0 0.473 0.473 0.587 -0.000 0.000 0.000 3/21870 360.0 0.461 0.461 0.574 -0.000 0.000 0.000 3/21870 370.0 0.450 0.450 0.562 -0.000 0.000 0.000 3/21870 380.0 0.439 0.439 0.550 -0.000 0.000 0.000 3/21870 390.0 0.429 0.429 0.539 -0.000 0.000 0.000 3/21870 400.0 0.419 0.419 0.528 -0.000 0.000 0.000 3/21870 410.0 0.410 0.410 0.517 -0.000 0.000 0.000 3/21870 420.0 0.401 0.401 0.507 -0.000 0.000 0.000 3/21870 430.0 0.392 0.392 0.497 -0.000 0.000 0.000 3/21870 440.0 0.384 0.384 0.487 -0.000 0.000 0.000 3/21870 450.0 0.376 0.376 0.478 -0.000 0.000 0.000 3/21870 460.0 0.369 0.369 0.469 -0.000 0.000 0.000 3/21870 470.0 0.361 0.361 0.461 -0.000 0.000 0.000 3/21870 480.0 0.354 0.354 0.453 -0.000 0.000 0.000 3/21870 490.0 0.348 0.348 0.445 -0.000 0.000 0.000 3/21870 500.0 0.341 0.341 0.437 -0.000 0.000 0.000 3/21870 510.0 0.335 0.335 0.429 -0.000 0.000 0.000 3/21870 520.0 0.329 0.329 0.422 -0.000 0.000 0.000 3/21870 530.0 0.323 0.323 0.415 -0.000 0.000 0.000 3/21870 540.0 0.317 0.317 0.408 -0.000 0.000 0.000 3/21870 550.0 0.312 0.312 0.402 -0.000 0.000 0.000 3/21870 560.0 0.307 0.307 0.395 -0.000 0.000 0.000 3/21870 570.0 0.302 0.302 0.389 -0.000 0.000 0.000 3/21870 580.0 0.297 0.297 0.383 -0.000 0.000 0.000 3/21870 590.0 0.292 0.292 0.377 -0.000 0.000 0.000 3/21870 600.0 0.287 0.287 0.371 -0.000 0.000 0.000 3/21870 610.0 0.283 0.283 0.366 -0.000 0.000 0.000 3/21870 620.0 0.278 0.278 0.360 -0.000 0.000 0.000 3/21870 630.0 0.274 0.274 0.355 -0.000 0.000 0.000 3/21870 640.0 0.270 0.270 0.350 -0.000 0.000 0.000 3/21870 650.0 0.266 0.266 0.345 -0.000 0.000 0.000 3/21870 660.0 0.262 0.262 0.340 -0.000 0.000 0.000 3/21870 670.0 0.258 0.258 0.336 -0.000 0.000 0.000 3/21870 680.0 0.255 0.255 0.331 -0.000 0.000 0.000 3/21870 690.0 0.251 0.251 0.327 -0.000 0.000 0.000 3/21870 700.0 0.248 0.248 0.322 -0.000 0.000 0.000 3/21870 710.0 0.244 0.244 0.318 -0.000 0.000 0.000 3/21870 720.0 0.241 0.241 0.314 -0.000 0.000 0.000 3/21870 730.0 0.238 0.238 0.310 -0.000 0.000 0.000 3/21870 740.0 0.235 0.235 0.306 -0.000 0.000 0.000 3/21870 750.0 0.232 0.232 0.302 -0.000 0.000 0.000 3/21870 760.0 0.229 0.229 0.298 -0.000 0.000 0.000 3/21870 770.0 0.226 0.226 0.295 -0.000 0.000 0.000 3/21870 780.0 0.223 0.223 0.291 -0.000 0.000 0.000 3/21870 790.0 0.220 0.220 0.288 -0.000 0.000 0.000 3/21870 800.0 0.218 0.218 0.284 -0.000 0.000 0.000 3/21870 810.0 0.215 0.215 0.281 -0.000 0.000 0.000 3/21870 820.0 0.213 0.213 0.278 -0.000 0.000 0.000 3/21870 830.0 0.210 0.210 0.275 -0.000 0.000 0.000 3/21870 840.0 0.208 0.208 0.272 -0.000 0.000 0.000 3/21870 850.0 0.205 0.205 0.269 -0.000 0.000 0.000 3/21870 860.0 0.203 0.203 0.266 -0.000 0.000 0.000 3/21870 870.0 0.201 0.201 0.263 -0.000 0.000 0.000 3/21870 880.0 0.198 0.198 0.260 -0.000 0.000 0.000 3/21870 890.0 0.196 0.196 0.257 -0.000 0.000 0.000 3/21870 900.0 0.194 0.194 0.254 -0.000 0.000 0.000 3/21870 910.0 0.192 0.192 0.252 -0.000 0.000 0.000 3/21870 920.0 0.190 0.190 0.249 -0.000 0.000 0.000 3/21870 930.0 0.188 0.188 0.246 -0.000 0.000 0.000 3/21870 940.0 0.186 0.186 0.244 -0.000 0.000 0.000 3/21870 950.0 0.184 0.184 0.242 -0.000 0.000 0.000 3/21870 960.0 0.182 0.182 0.239 -0.000 0.000 0.000 3/21870 970.0 0.180 0.180 0.237 -0.000 0.000 0.000 3/21870 980.0 0.179 0.179 0.234 -0.000 0.000 0.000 3/21870 990.0 0.177 0.177 0.232 -0.000 0.000 0.000 3/21870 1000.0 0.175 0.175 0.230 -0.000 0.000 0.000 3/21870 Thermal conductivity related properties were written into "kappa-m9910.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:36:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|