----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:32:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.242064433564542 0.000000000000000 0.000000000000000 b -2.621032216782271 4.539760967741776 0.000000000000000 c 0.000000000000000 0.000000000000000 6.485810960000000 Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.23563323702248 32.065 2 S 0.33333333333333 0.66666666666667 0.76436676297752 32.065 *3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 5 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 *6 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.242064433564542 0.000000000000000 0.000000000000000 b -2.621032216782271 4.539760967741776 0.000000000000000 c 0.000000000000000 0.000000000000000 6.485810960000000 Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.23563323702248 32.065 > 1 2 S 0.33333333333333 0.66666666666667 0.76436676297752 32.065 > 2 *3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 4 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 4 5 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 5 *6 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.726193300693625 0.000000000000000 0.000000000000000 b -7.863096650346812 13.619282903225328 0.000000000000000 c 0.000000000000000 0.000000000000000 12.971621920000000 Atomic positions (fractional): *1 S 0.22222222222222 0.11111111111111 0.11781661851124 32.065 > 1 2 S 0.55555555555556 0.11111111111111 0.11781661851124 32.065 > 1 3 S 0.88888888888889 0.11111111111111 0.11781661851124 32.065 > 1 4 S 0.22222222222222 0.44444444444444 0.11781661851124 32.065 > 1 5 S 0.55555555555556 0.44444444444444 0.11781661851124 32.065 > 1 6 S 0.88888888888889 0.44444444444444 0.11781661851124 32.065 > 1 7 S 0.22222222222222 0.77777777777778 0.11781661851124 32.065 > 1 8 S 0.55555555555556 0.77777777777778 0.11781661851124 32.065 > 1 9 S 0.88888888888889 0.77777777777778 0.11781661851124 32.065 > 1 10 S 0.22222222222222 0.11111111111111 0.61781661851124 32.065 > 1 11 S 0.55555555555556 0.11111111111111 0.61781661851124 32.065 > 1 12 S 0.88888888888889 0.11111111111111 0.61781661851124 32.065 > 1 13 S 0.22222222222222 0.44444444444444 0.61781661851124 32.065 > 1 14 S 0.55555555555556 0.44444444444444 0.61781661851124 32.065 > 1 15 S 0.88888888888889 0.44444444444444 0.61781661851124 32.065 > 1 16 S 0.22222222222222 0.77777777777778 0.61781661851124 32.065 > 1 17 S 0.55555555555556 0.77777777777778 0.61781661851124 32.065 > 1 18 S 0.88888888888889 0.77777777777778 0.61781661851124 32.065 > 1 19 S 0.11111111111111 0.22222222222222 0.38218338148876 32.065 > 2 20 S 0.44444444444444 0.22222222222222 0.38218338148876 32.065 > 2 21 S 0.77777777777778 0.22222222222222 0.38218338148876 32.065 > 2 22 S 0.11111111111111 0.55555555555556 0.38218338148876 32.065 > 2 23 S 0.44444444444444 0.55555555555556 0.38218338148876 32.065 > 2 24 S 0.77777777777778 0.55555555555556 0.38218338148876 32.065 > 2 25 S 0.11111111111111 0.88888888888889 0.38218338148876 32.065 > 2 26 S 0.44444444444444 0.88888888888889 0.38218338148876 32.065 > 2 27 S 0.77777777777778 0.88888888888889 0.38218338148876 32.065 > 2 28 S 0.11111111111111 0.22222222222222 0.88218338148876 32.065 > 2 29 S 0.44444444444444 0.22222222222222 0.88218338148876 32.065 > 2 30 S 0.77777777777778 0.22222222222222 0.88218338148876 32.065 > 2 31 S 0.11111111111111 0.55555555555556 0.88218338148876 32.065 > 2 32 S 0.44444444444444 0.55555555555556 0.88218338148876 32.065 > 2 33 S 0.77777777777778 0.55555555555556 0.88218338148876 32.065 > 2 34 S 0.11111111111111 0.88888888888889 0.88218338148876 32.065 > 2 35 S 0.44444444444444 0.88888888888889 0.88218338148876 32.065 > 2 36 S 0.77777777777778 0.88888888888889 0.88218338148876 32.065 > 2 *37 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 3 38 Cu 0.33333333333333 0.16666666666667 0.00000000000000 63.546 > 3 39 Cu 0.66666666666667 0.16666666666667 0.00000000000000 63.546 > 3 40 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 41 Cu 0.33333333333333 0.50000000000000 0.00000000000000 63.546 > 3 42 Cu 0.66666666666667 0.50000000000000 0.00000000000000 63.546 > 3 43 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 3 44 Cu 0.33333333333333 0.83333333333333 0.00000000000000 63.546 > 3 45 Cu 0.66666666666667 0.83333333333333 0.00000000000000 63.546 > 3 46 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 3 47 Cu 0.33333333333333 0.16666666666667 0.50000000000000 63.546 > 3 48 Cu 0.66666666666667 0.16666666666667 0.50000000000000 63.546 > 3 49 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 3 50 Cu 0.33333333333333 0.50000000000000 0.50000000000000 63.546 > 3 51 Cu 0.66666666666667 0.50000000000000 0.50000000000000 63.546 > 3 52 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 3 53 Cu 0.33333333333333 0.83333333333333 0.50000000000000 63.546 > 3 54 Cu 0.66666666666667 0.83333333333333 0.50000000000000 63.546 > 3 55 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 4 56 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 4 57 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 4 58 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 4 59 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 4 60 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 4 61 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 4 62 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 4 63 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 4 64 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 4 65 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 4 66 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 4 67 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 4 68 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 4 69 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 4 70 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 4 71 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 4 72 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 4 73 Cu 0.16666666666667 0.00000000000000 0.00000000000000 63.546 > 5 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 5 75 Cu 0.83333333333333 0.00000000000000 0.00000000000000 63.546 > 5 76 Cu 0.16666666666667 0.33333333333333 0.00000000000000 63.546 > 5 77 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 5 78 Cu 0.83333333333333 0.33333333333333 0.00000000000000 63.546 > 5 79 Cu 0.16666666666667 0.66666666666667 0.00000000000000 63.546 > 5 80 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 5 81 Cu 0.83333333333333 0.66666666666667 0.00000000000000 63.546 > 5 82 Cu 0.16666666666667 0.00000000000000 0.50000000000000 63.546 > 5 83 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 5 84 Cu 0.83333333333333 0.00000000000000 0.50000000000000 63.546 > 5 85 Cu 0.16666666666667 0.33333333333333 0.50000000000000 63.546 > 5 86 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 5 87 Cu 0.83333333333333 0.33333333333333 0.50000000000000 63.546 > 5 88 Cu 0.16666666666667 0.66666666666667 0.50000000000000 63.546 > 5 89 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 5 90 Cu 0.83333333333333 0.66666666666667 0.50000000000000 63.546 > 5 *91 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 6 92 Cs 0.33333333333333 0.00000000000000 0.25000000000000 132.905 > 6 93 Cs 0.66666666666667 0.00000000000000 0.25000000000000 132.905 > 6 94 Cs 0.00000000000000 0.33333333333333 0.25000000000000 132.905 > 6 95 Cs 0.33333333333333 0.33333333333333 0.25000000000000 132.905 > 6 96 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 6 97 Cs 0.00000000000000 0.66666666666667 0.25000000000000 132.905 > 6 98 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 6 99 Cs 0.66666666666667 0.66666666666667 0.25000000000000 132.905 > 6 100 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 6 101 Cs 0.33333333333333 0.00000000000000 0.75000000000000 132.905 > 6 102 Cs 0.66666666666667 0.00000000000000 0.75000000000000 132.905 > 6 103 Cs 0.00000000000000 0.33333333333333 0.75000000000000 132.905 > 6 104 Cs 0.33333333333333 0.33333333333333 0.75000000000000 132.905 > 6 105 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 6 106 Cs 0.00000000000000 0.66666666666667 0.75000000000000 132.905 > 6 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 6 108 Cs 0.66666666666667 0.66666666666667 0.75000000000000 132.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4457783 -0.0000000 0.0000000 0.0000000 7.4457783 0.0000000 0.0000000 0.0000000 3.8023153 -------------------------- Born effective charges -------------------------- 1 S -1.3871172 0.0000000 0.0000000 0.0000000 -1.3871172 0.0000000 0.0000000 0.0000000 -1.0387987 2 S -1.3871172 0.0000000 0.0000000 0.0000000 -1.3871172 0.0000000 0.0000000 0.0000000 -1.0387987 3 Cu 0.6734817 0.3334077 -0.4532218 0.3334077 0.2884957 -0.2616678 -0.2071394 -0.1195920 0.1537984 4 Cu 0.6734817 -0.3334077 0.4532218 -0.3334077 0.2884957 -0.2616678 0.2071394 -0.1195920 0.1537984 5 Cu 0.0960027 -0.0000000 -0.0000000 0.0000000 0.8659747 0.5233355 0.0000000 0.2391840 0.1537984 6 Cs 1.3312683 0.0000000 0.0000000 0.0000000 1.3312683 0.0000000 0.0000000 0.0000000 1.6162021 ---------------------------------------------------------------------------- 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: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 306 Number of blocks in projector: 198 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (306, 297), data: False |-- (58, 55), data: True |-- (108, 106), data: True |-- (140, 136), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.015 Solver_block: 80 / 80 - Time: 0.204 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.221 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 306 Number of blocks in projector: 198 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 58 Use standard eigh solver. Tree of FC basis block matrices: - (306, 297), data: False |-- (58, 55), data: True |-- (108, 106), data: True |-- (140, 136), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:32:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.242064433564542 0.000000000000000 0.000000000000000 b -2.621032216782271 4.539760967741776 0.000000000000000 c 0.000000000000000 0.000000000000000 6.485810960000000 Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.23563323702248 32.065 2 S 0.33333333333333 0.66666666666667 0.76436676297752 32.065 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 5 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 6 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.726193300693625 0.000000000000000 0.000000000000000 b -7.863096650346812 13.619282903225328 0.000000000000000 c 0.000000000000000 0.000000000000000 12.971621920000000 Atomic positions (fractional): 1 S 0.22222222222222 0.11111111111111 0.11781661851124 32.065 > 1 2 S 0.55555555555556 0.11111111111111 0.11781661851124 32.065 > 1 3 S 0.88888888888889 0.11111111111111 0.11781661851124 32.065 > 1 4 S 0.22222222222222 0.44444444444444 0.11781661851124 32.065 > 1 5 S 0.55555555555556 0.44444444444444 0.11781661851124 32.065 > 1 6 S 0.88888888888889 0.44444444444444 0.11781661851124 32.065 > 1 7 S 0.22222222222222 0.77777777777778 0.11781661851124 32.065 > 1 8 S 0.55555555555556 0.77777777777778 0.11781661851124 32.065 > 1 9 S 0.88888888888889 0.77777777777778 0.11781661851124 32.065 > 1 10 S 0.22222222222222 0.11111111111111 0.61781661851124 32.065 > 1 11 S 0.55555555555556 0.11111111111111 0.61781661851124 32.065 > 1 12 S 0.88888888888889 0.11111111111111 0.61781661851124 32.065 > 1 13 S 0.22222222222222 0.44444444444444 0.61781661851124 32.065 > 1 14 S 0.55555555555556 0.44444444444444 0.61781661851124 32.065 > 1 15 S 0.88888888888889 0.44444444444444 0.61781661851124 32.065 > 1 16 S 0.22222222222222 0.77777777777778 0.61781661851124 32.065 > 1 17 S 0.55555555555556 0.77777777777778 0.61781661851124 32.065 > 1 18 S 0.88888888888889 0.77777777777778 0.61781661851124 32.065 > 1 19 S 0.11111111111111 0.22222222222222 0.38218338148876 32.065 > 19 20 S 0.44444444444444 0.22222222222222 0.38218338148876 32.065 > 19 21 S 0.77777777777778 0.22222222222222 0.38218338148876 32.065 > 19 22 S 0.11111111111111 0.55555555555556 0.38218338148876 32.065 > 19 23 S 0.44444444444444 0.55555555555556 0.38218338148876 32.065 > 19 24 S 0.77777777777778 0.55555555555556 0.38218338148876 32.065 > 19 25 S 0.11111111111111 0.88888888888889 0.38218338148876 32.065 > 19 26 S 0.44444444444444 0.88888888888889 0.38218338148876 32.065 > 19 27 S 0.77777777777778 0.88888888888889 0.38218338148876 32.065 > 19 28 S 0.11111111111111 0.22222222222222 0.88218338148876 32.065 > 19 29 S 0.44444444444444 0.22222222222222 0.88218338148876 32.065 > 19 30 S 0.77777777777778 0.22222222222222 0.88218338148876 32.065 > 19 31 S 0.11111111111111 0.55555555555556 0.88218338148876 32.065 > 19 32 S 0.44444444444444 0.55555555555556 0.88218338148876 32.065 > 19 33 S 0.77777777777778 0.55555555555556 0.88218338148876 32.065 > 19 34 S 0.11111111111111 0.88888888888889 0.88218338148876 32.065 > 19 35 S 0.44444444444444 0.88888888888889 0.88218338148876 32.065 > 19 36 S 0.77777777777778 0.88888888888889 0.88218338148876 32.065 > 19 37 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 37 38 Cu 0.33333333333333 0.16666666666667 0.00000000000000 63.546 > 37 39 Cu 0.66666666666667 0.16666666666667 0.00000000000000 63.546 > 37 40 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 37 41 Cu 0.33333333333333 0.50000000000000 0.00000000000000 63.546 > 37 42 Cu 0.66666666666667 0.50000000000000 0.00000000000000 63.546 > 37 43 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 37 44 Cu 0.33333333333333 0.83333333333333 0.00000000000000 63.546 > 37 45 Cu 0.66666666666667 0.83333333333333 0.00000000000000 63.546 > 37 46 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 37 47 Cu 0.33333333333333 0.16666666666667 0.50000000000000 63.546 > 37 48 Cu 0.66666666666667 0.16666666666667 0.50000000000000 63.546 > 37 49 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 37 50 Cu 0.33333333333333 0.50000000000000 0.50000000000000 63.546 > 37 51 Cu 0.66666666666667 0.50000000000000 0.50000000000000 63.546 > 37 52 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 37 53 Cu 0.33333333333333 0.83333333333333 0.50000000000000 63.546 > 37 54 Cu 0.66666666666667 0.83333333333333 0.50000000000000 63.546 > 37 55 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 55 56 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 55 57 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 55 58 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 55 59 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 55 60 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 55 61 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 55 62 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 55 63 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 55 64 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 55 65 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 55 66 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 55 67 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 55 68 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 55 69 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 55 70 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 55 71 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 55 72 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 55 73 Cu 0.16666666666667 0.00000000000000 0.00000000000000 63.546 > 73 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 73 75 Cu 0.83333333333333 0.00000000000000 0.00000000000000 63.546 > 73 76 Cu 0.16666666666667 0.33333333333333 0.00000000000000 63.546 > 73 77 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 73 78 Cu 0.83333333333333 0.33333333333333 0.00000000000000 63.546 > 73 79 Cu 0.16666666666667 0.66666666666667 0.00000000000000 63.546 > 73 80 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 73 81 Cu 0.83333333333333 0.66666666666667 0.00000000000000 63.546 > 73 82 Cu 0.16666666666667 0.00000000000000 0.50000000000000 63.546 > 73 83 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 73 84 Cu 0.83333333333333 0.00000000000000 0.50000000000000 63.546 > 73 85 Cu 0.16666666666667 0.33333333333333 0.50000000000000 63.546 > 73 86 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 73 87 Cu 0.83333333333333 0.33333333333333 0.50000000000000 63.546 > 73 88 Cu 0.16666666666667 0.66666666666667 0.50000000000000 63.546 > 73 89 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 73 90 Cu 0.83333333333333 0.66666666666667 0.50000000000000 63.546 > 73 91 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 91 92 Cs 0.33333333333333 0.00000000000000 0.25000000000000 132.905 > 91 93 Cs 0.66666666666667 0.00000000000000 0.25000000000000 132.905 > 91 94 Cs 0.00000000000000 0.33333333333333 0.25000000000000 132.905 > 91 95 Cs 0.33333333333333 0.33333333333333 0.25000000000000 132.905 > 91 96 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 91 97 Cs 0.00000000000000 0.66666666666667 0.25000000000000 132.905 > 91 98 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 91 99 Cs 0.66666666666667 0.66666666666667 0.25000000000000 132.905 > 91 100 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 91 101 Cs 0.33333333333333 0.00000000000000 0.75000000000000 132.905 > 91 102 Cs 0.66666666666667 0.00000000000000 0.75000000000000 132.905 > 91 103 Cs 0.00000000000000 0.33333333333333 0.75000000000000 132.905 > 91 104 Cs 0.33333333333333 0.33333333333333 0.75000000000000 132.905 > 91 105 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 91 106 Cs 0.00000000000000 0.66666666666667 0.75000000000000 132.905 > 91 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 91 108 Cs 0.66666666666667 0.66666666666667 0.75000000000000 132.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4457783 -0.0000000 0.0000000 0.0000000 7.4457783 0.0000000 0.0000000 0.0000000 3.8023153 -------------------------- Born effective charges -------------------------- 1 S -1.3871172 0.0000000 0.0000000 0.0000000 -1.3871172 0.0000000 0.0000000 0.0000000 -1.0387987 2 S -1.3871172 0.0000000 0.0000000 0.0000000 -1.3871172 0.0000000 0.0000000 0.0000000 -1.0387987 3 Cu 0.6734817 0.3334077 -0.4532218 0.3334077 0.2884957 -0.2616678 -0.2071394 -0.1195920 0.1537984 4 Cu 0.6734817 -0.3334077 0.4532218 -0.3334077 0.2884957 -0.2616678 0.2071394 -0.1195920 0.1537984 5 Cu 0.0960027 -0.0000000 -0.0000000 0.0000000 0.8659747 0.5233355 0.0000000 0.2391840 0.1537984 6 Cs 1.3312683 0.0000000 0.0000000 0.0000000 1.3312683 0.0000000 0.0000000 0.0000000 1.6162021 ---------------------------------------------------------------------------- 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[ 37, 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[ 91, 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: -0.00000003 (zy) -0.00000003 (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 22:32:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.242064433564542 0.000000000000000 0.000000000000000 b -2.621032216782271 4.539760967741776 0.000000000000000 c 0.000000000000000 0.000000000000000 6.485810960000000 Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.23563323702248 32.065 2 S 0.33333333333333 0.66666666666667 0.76436676297752 32.065 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 5 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 6 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.726193300693625 0.000000000000000 0.000000000000000 b -7.863096650346812 13.619282903225328 0.000000000000000 c 0.000000000000000 0.000000000000000 12.971621920000000 Atomic positions (fractional): 1 S 0.22222222222222 0.11111111111111 0.11781661851124 32.065 > 1 2 S 0.55555555555556 0.11111111111111 0.11781661851124 32.065 > 1 3 S 0.88888888888889 0.11111111111111 0.11781661851124 32.065 > 1 4 S 0.22222222222222 0.44444444444444 0.11781661851124 32.065 > 1 5 S 0.55555555555556 0.44444444444444 0.11781661851124 32.065 > 1 6 S 0.88888888888889 0.44444444444444 0.11781661851124 32.065 > 1 7 S 0.22222222222222 0.77777777777778 0.11781661851124 32.065 > 1 8 S 0.55555555555556 0.77777777777778 0.11781661851124 32.065 > 1 9 S 0.88888888888889 0.77777777777778 0.11781661851124 32.065 > 1 10 S 0.22222222222222 0.11111111111111 0.61781661851124 32.065 > 1 11 S 0.55555555555556 0.11111111111111 0.61781661851124 32.065 > 1 12 S 0.88888888888889 0.11111111111111 0.61781661851124 32.065 > 1 13 S 0.22222222222222 0.44444444444444 0.61781661851124 32.065 > 1 14 S 0.55555555555556 0.44444444444444 0.61781661851124 32.065 > 1 15 S 0.88888888888889 0.44444444444444 0.61781661851124 32.065 > 1 16 S 0.22222222222222 0.77777777777778 0.61781661851124 32.065 > 1 17 S 0.55555555555556 0.77777777777778 0.61781661851124 32.065 > 1 18 S 0.88888888888889 0.77777777777778 0.61781661851124 32.065 > 1 19 S 0.11111111111111 0.22222222222222 0.38218338148876 32.065 > 19 20 S 0.44444444444444 0.22222222222222 0.38218338148876 32.065 > 19 21 S 0.77777777777778 0.22222222222222 0.38218338148876 32.065 > 19 22 S 0.11111111111111 0.55555555555556 0.38218338148876 32.065 > 19 23 S 0.44444444444444 0.55555555555556 0.38218338148876 32.065 > 19 24 S 0.77777777777778 0.55555555555556 0.38218338148876 32.065 > 19 25 S 0.11111111111111 0.88888888888889 0.38218338148876 32.065 > 19 26 S 0.44444444444444 0.88888888888889 0.38218338148876 32.065 > 19 27 S 0.77777777777778 0.88888888888889 0.38218338148876 32.065 > 19 28 S 0.11111111111111 0.22222222222222 0.88218338148876 32.065 > 19 29 S 0.44444444444444 0.22222222222222 0.88218338148876 32.065 > 19 30 S 0.77777777777778 0.22222222222222 0.88218338148876 32.065 > 19 31 S 0.11111111111111 0.55555555555556 0.88218338148876 32.065 > 19 32 S 0.44444444444444 0.55555555555556 0.88218338148876 32.065 > 19 33 S 0.77777777777778 0.55555555555556 0.88218338148876 32.065 > 19 34 S 0.11111111111111 0.88888888888889 0.88218338148876 32.065 > 19 35 S 0.44444444444444 0.88888888888889 0.88218338148876 32.065 > 19 36 S 0.77777777777778 0.88888888888889 0.88218338148876 32.065 > 19 37 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 37 38 Cu 0.33333333333333 0.16666666666667 0.00000000000000 63.546 > 37 39 Cu 0.66666666666667 0.16666666666667 0.00000000000000 63.546 > 37 40 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 37 41 Cu 0.33333333333333 0.50000000000000 0.00000000000000 63.546 > 37 42 Cu 0.66666666666667 0.50000000000000 0.00000000000000 63.546 > 37 43 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 37 44 Cu 0.33333333333333 0.83333333333333 0.00000000000000 63.546 > 37 45 Cu 0.66666666666667 0.83333333333333 0.00000000000000 63.546 > 37 46 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 37 47 Cu 0.33333333333333 0.16666666666667 0.50000000000000 63.546 > 37 48 Cu 0.66666666666667 0.16666666666667 0.50000000000000 63.546 > 37 49 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 37 50 Cu 0.33333333333333 0.50000000000000 0.50000000000000 63.546 > 37 51 Cu 0.66666666666667 0.50000000000000 0.50000000000000 63.546 > 37 52 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 37 53 Cu 0.33333333333333 0.83333333333333 0.50000000000000 63.546 > 37 54 Cu 0.66666666666667 0.83333333333333 0.50000000000000 63.546 > 37 55 Cu 0.16666666666667 0.16666666666667 0.00000000000000 63.546 > 55 56 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 55 57 Cu 0.83333333333333 0.16666666666667 0.00000000000000 63.546 > 55 58 Cu 0.16666666666667 0.50000000000000 0.00000000000000 63.546 > 55 59 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 55 60 Cu 0.83333333333333 0.50000000000000 0.00000000000000 63.546 > 55 61 Cu 0.16666666666667 0.83333333333333 0.00000000000000 63.546 > 55 62 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 55 63 Cu 0.83333333333333 0.83333333333333 0.00000000000000 63.546 > 55 64 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 55 65 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 55 66 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 55 67 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 55 68 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 55 69 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 55 70 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 55 71 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 55 72 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 55 73 Cu 0.16666666666667 0.00000000000000 0.00000000000000 63.546 > 73 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 73 75 Cu 0.83333333333333 0.00000000000000 0.00000000000000 63.546 > 73 76 Cu 0.16666666666667 0.33333333333333 0.00000000000000 63.546 > 73 77 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 73 78 Cu 0.83333333333333 0.33333333333333 0.00000000000000 63.546 > 73 79 Cu 0.16666666666667 0.66666666666667 0.00000000000000 63.546 > 73 80 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 73 81 Cu 0.83333333333333 0.66666666666667 0.00000000000000 63.546 > 73 82 Cu 0.16666666666667 0.00000000000000 0.50000000000000 63.546 > 73 83 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 73 84 Cu 0.83333333333333 0.00000000000000 0.50000000000000 63.546 > 73 85 Cu 0.16666666666667 0.33333333333333 0.50000000000000 63.546 > 73 86 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 73 87 Cu 0.83333333333333 0.33333333333333 0.50000000000000 63.546 > 73 88 Cu 0.16666666666667 0.66666666666667 0.50000000000000 63.546 > 73 89 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 73 90 Cu 0.83333333333333 0.66666666666667 0.50000000000000 63.546 > 73 91 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 91 92 Cs 0.33333333333333 0.00000000000000 0.25000000000000 132.905 > 91 93 Cs 0.66666666666667 0.00000000000000 0.25000000000000 132.905 > 91 94 Cs 0.00000000000000 0.33333333333333 0.25000000000000 132.905 > 91 95 Cs 0.33333333333333 0.33333333333333 0.25000000000000 132.905 > 91 96 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 91 97 Cs 0.00000000000000 0.66666666666667 0.25000000000000 132.905 > 91 98 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 91 99 Cs 0.66666666666667 0.66666666666667 0.25000000000000 132.905 > 91 100 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 91 101 Cs 0.33333333333333 0.00000000000000 0.75000000000000 132.905 > 91 102 Cs 0.66666666666667 0.00000000000000 0.75000000000000 132.905 > 91 103 Cs 0.00000000000000 0.33333333333333 0.75000000000000 132.905 > 91 104 Cs 0.33333333333333 0.33333333333333 0.75000000000000 132.905 > 91 105 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 91 106 Cs 0.00000000000000 0.66666666666667 0.75000000000000 132.905 > 91 107 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 91 108 Cs 0.66666666666667 0.66666666666667 0.75000000000000 132.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4457783 -0.0000000 0.0000000 0.0000000 7.4457783 0.0000000 0.0000000 0.0000000 3.8023153 -------------------------- Born effective charges -------------------------- 1 S -1.3871172 0.0000000 0.0000000 0.0000000 -1.3871172 0.0000000 0.0000000 0.0000000 -1.0387987 2 S -1.3871172 0.0000000 0.0000000 0.0000000 -1.3871172 0.0000000 0.0000000 0.0000000 -1.0387987 3 Cu 0.6734817 0.3334077 -0.4532218 0.3334077 0.2884957 -0.2616678 -0.2071394 -0.1195920 0.1537984 4 Cu 0.6734817 -0.3334077 0.4532218 -0.3334077 0.2884957 -0.2616678 0.2071394 -0.1195920 0.1537984 5 Cu 0.0960027 -0.0000000 -0.0000000 0.0000000 0.8659747 0.5233355 0.0000000 0.2391840 0.1537984 6 Cs 1.3312683 0.0000000 0.0000000 0.0000000 1.3312683 0.0000000 0.0000000 0.0000000 1.6162021 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 8 ] 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: 0.77, Number of G-points: 293, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/110) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 110 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 1.849 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 10.668 ( 0.000 0.000 0.000) 0.000 10.668 ( 0.000 0.000 0.000) 0.000 10.991 ( 0.000 0.000 0.000) 0.000 13.229 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/110) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 14.495 8.369 11.952) 20.567 0.368 ( 15.574 8.992 13.796) 22.666 0.665 ( 28.069 16.205 -12.922) 34.892 1.815 ( -2.993 -1.728 -1.107) 3.629 1.866 ( 0.179 0.103 -1.608) 1.621 1.958 ( 2.725 1.573 2.126) 3.797 2.177 ( 2.167 1.251 0.001) 2.502 2.841 ( -0.718 -0.415 -0.508) 0.973 2.906 ( -2.854 -1.648 0.879) 3.411 3.990 ( -3.202 -1.848 -0.136) 3.699 4.057 ( -2.391 -1.380 0.423) 2.793 4.933 ( -3.801 -2.195 0.161) 4.392 7.683 ( 1.607 0.928 -0.146) 1.862 7.728 ( 5.406 3.121 -0.528) 6.265 10.623 ( -13.843 -7.992 0.012) 15.984 10.661 ( -0.644 -0.372 0.097) 0.749 11.238 ( 11.932 6.889 0.023) 13.777 13.206 ( -1.992 -1.150 0.077) 2.301 ======================= Grid point 2 (3/110) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 13.907 8.029 12.307) 20.232 0.713 ( 14.079 8.128 13.827) 21.341 1.282 ( 24.967 14.415 -11.329) 30.976 1.711 ( -5.892 -3.402 1.268) 6.920 1.863 ( -0.628 -0.362 -3.316) 3.394 2.046 ( 4.593 2.651 1.232) 5.444 2.258 ( 4.931 2.847 -0.053) 5.694 2.809 ( -5.426 -3.133 1.118) 6.364 2.818 ( -1.253 -0.723 -0.867) 1.687 3.882 ( -6.062 -3.500 -0.263) 7.004 3.974 ( -4.769 -2.753 0.560) 5.535 4.813 ( -6.191 -3.574 0.156) 7.150 7.736 ( 2.947 1.702 -0.228) 3.411 7.905 ( 9.716 5.609 -0.889) 11.254 10.295 ( -14.432 -8.332 -0.016) 16.664 10.639 ( -1.192 -0.688 0.157) 1.385 11.503 ( 10.987 6.343 -0.015) 12.687 13.138 ( -3.858 -2.227 0.218) 4.460 ======================= Grid point 3 (4/110) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 13.313 7.686 12.356) 19.722 1.013 ( 11.842 6.837 13.466) 19.192 1.546 ( -7.638 -4.410 2.772) 9.244 1.803 ( 18.675 10.782 -8.807) 23.293 1.831 ( -2.149 -1.241 -5.047) 5.624 2.155 ( 4.554 2.629 0.883) 5.332 2.404 ( 7.586 4.380 -0.168) 8.762 2.672 ( -5.531 -3.193 0.349) 6.397 2.787 ( -1.357 -0.784 -0.971) 1.844 3.715 ( -8.224 -4.748 -0.345) 9.502 3.836 ( -7.222 -4.169 0.324) 8.345 4.664 ( -6.334 -3.657 0.071) 7.315 7.813 ( 3.559 2.055 -0.224) 4.116 8.165 ( 12.464 7.196 -1.038) 14.429 9.960 ( -14.491 -8.366 0.009) 16.733 10.608 ( -1.470 -0.849 0.163) 1.705 11.745 ( 9.858 5.692 -0.165) 11.385 13.031 ( -5.299 -3.060 0.412) 6.133 ======================= Grid point 4 (5/110) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 9.277 5.356 12.187) 16.226 1.279 ( 10.988 6.344 11.152) 16.892 1.372 ( -5.316 -3.069 3.937) 7.293 1.763 ( -3.697 -2.134 -6.639) 7.893 2.044 ( -0.640 -0.369 -4.895) 4.951 2.268 ( 5.424 3.131 -2.535) 6.756 2.596 ( 8.396 4.848 -0.093) 9.695 2.643 ( 5.308 3.064 -0.054) 6.129 2.762 ( -0.480 -0.277 -0.832) 0.999 3.512 ( -9.099 -5.253 -0.323) 10.511 3.642 ( -9.347 -5.396 -0.028) 10.793 4.537 ( -4.403 -2.542 0.040) 5.085 7.891 ( 2.972 1.716 -0.155) 3.436 8.467 ( 13.338 7.701 -0.978) 15.432 9.630 ( -13.881 -8.014 0.159) 16.030 10.575 ( -1.260 -0.728 0.120) 1.460 11.954 ( 8.007 4.623 -0.324) 9.251 12.902 ( -5.562 -3.211 0.525) 6.444 ======================= Grid point 5 (6/110) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -3.110 -1.795 1.892) 4.059 1.435 ( 5.427 3.133 7.853) 10.046 1.587 ( 12.216 7.053 8.791) 16.620 1.670 ( -3.645 -2.105 -5.910) 7.256 1.880 ( -10.496 -6.060 -5.776) 13.425 2.349 ( 1.592 0.919 -1.482) 2.361 2.712 ( 0.788 0.455 -0.067) 0.912 2.816 ( 4.688 2.707 -0.269) 5.420 2.847 ( 8.166 4.714 -0.082) 9.429 3.324 ( -5.847 -3.376 -0.146) 6.753 3.433 ( -7.185 -4.148 -0.100) 8.297 4.467 ( -1.517 -0.876 0.020) 1.751 7.941 ( 1.167 0.674 -0.054) 1.348 8.747 ( 9.141 5.277 -0.564) 10.570 9.345 ( -9.192 -5.307 0.251) 10.617 10.554 ( -0.504 -0.291 0.043) 0.583 12.096 ( 3.605 2.082 -0.214) 4.169 12.797 ( -2.849 -1.645 0.291) 3.303 ======================= Grid point 12 (7/110) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 4.904 8.493 0.000) 9.807 0.846 ( 11.664 20.203 0.000) 23.329 1.072 ( 14.103 24.428 0.000) 28.207 1.731 ( -3.333 -5.773 0.000) 6.667 1.905 ( 1.257 2.177 0.000) 2.514 1.989 ( 1.101 1.906 0.000) 2.201 2.234 ( 2.693 4.664 0.000) 5.386 2.826 ( -0.605 -1.048 0.000) 1.211 2.839 ( -2.836 -4.912 0.000) 5.672 3.912 ( -3.397 -5.884 0.000) 6.794 4.009 ( -1.990 -3.447 0.000) 3.980 4.849 ( -3.420 -5.923 0.000) 6.840 7.727 ( 1.761 3.051 0.000) 3.523 7.841 ( 4.811 8.333 0.000) 9.623 10.385 ( -8.266 -14.316 0.000) 16.531 10.646 ( -0.640 -1.108 0.000) 1.279 11.435 ( 6.528 11.307 0.000) 13.056 13.160 ( -1.966 -3.405 0.000) 3.931 ======================= Grid point 13 (8/110) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 16.409 -0.312 8.706) 18.578 1.185 ( 3.500 23.243 9.272) 25.268 1.568 ( 13.222 9.691 -7.089) 17.861 1.599 ( 1.314 -2.968 0.302) 3.260 1.910 ( -4.454 4.020 -2.661) 6.563 2.053 ( 6.056 -2.092 1.112) 6.503 2.367 ( 5.165 8.049 -0.047) 9.564 2.718 ( -4.549 -5.479 0.362) 7.130 2.800 ( -1.127 -1.027 -0.496) 1.603 3.759 ( -5.758 -8.582 -0.116) 10.335 3.919 ( -4.722 -2.751 0.181) 5.468 4.709 ( -4.970 -6.591 0.051) 8.255 7.798 ( 2.225 4.184 -0.103) 4.740 8.053 ( 9.208 9.189 -0.568) 13.021 10.080 ( -10.981 -12.591 -0.007) 16.707 10.618 ( -1.063 -1.425 0.091) 1.781 11.665 ( 7.795 9.251 -0.055) 12.097 13.071 ( -3.702 -4.417 0.185) 5.766 ======================= Grid point 14 (9/110) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 18.395 -3.289 11.393) 21.886 1.417 ( -5.443 -6.069 2.769) 8.610 1.449 ( 0.724 20.014 9.215) 22.045 1.836 ( -6.095 -0.193 -4.058) 7.324 1.976 ( 11.480 6.058 -7.008) 14.751 2.142 ( 7.999 -2.262 0.131) 8.314 2.545 ( 3.074 5.711 -0.166) 6.488 2.629 ( 1.529 2.571 -0.043) 2.991 2.771 ( -1.011 -0.787 -0.686) 1.453 3.546 ( -7.032 -11.347 -0.194) 13.350 3.790 ( -8.060 -0.763 0.005) 8.096 4.562 ( -4.009 -6.444 0.033) 7.589 7.881 ( 2.052 4.457 -0.115) 4.908 8.331 ( 11.722 9.241 -0.793) 14.947 9.760 ( -11.919 -11.252 0.063) 16.392 10.583 ( -1.077 -1.540 0.107) 1.883 11.884 ( 7.329 7.949 -0.209) 10.814 12.948 ( -4.704 -5.166 0.382) 6.997 ======================= Grid point 15 (10/110) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 16.318 -3.999 11.645) 20.442 1.269 ( -2.286 -5.263 1.849) 6.029 1.612 ( -3.975 5.641 -0.596) 6.927 1.733 ( -1.758 4.517 2.799) 5.597 2.014 ( -5.804 0.193 -4.178) 7.154 2.303 ( 6.038 1.355 -2.839) 6.809 2.627 ( 8.491 0.390 -0.044) 8.500 2.740 ( 0.147 0.136 -0.344) 0.398 2.836 ( 5.975 10.019 -0.192) 11.667 3.301 ( -6.219 -13.481 -0.174) 14.847 3.633 ( -10.556 2.831 -0.137) 10.930 4.455 ( -1.077 -5.605 0.031) 5.707 7.949 ( 0.725 3.846 -0.069) 3.914 8.627 ( 11.643 8.006 -0.711) 14.148 9.451 ( -11.036 -9.488 0.220) 14.556 10.554 ( -0.527 -1.319 0.068) 1.422 12.066 ( 4.800 6.486 -0.287) 8.075 12.819 ( -3.671 -5.078 0.404) 6.279 ======================= Grid point 16 (11/110) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 1.346 -2.332 0.000) 2.693 1.424 ( 6.993 -12.113 0.000) 13.987 1.440 ( 1.738 -3.011 -0.000) 3.477 1.851 ( -3.901 6.757 0.000) 7.802 1.895 ( -5.777 10.007 -0.000) 11.555 2.355 ( 0.169 -0.292 -0.000) 0.337 2.715 ( 0.046 -0.079 -0.000) 0.092 2.780 ( 2.450 -4.244 -0.000) 4.900 2.966 ( -2.367 4.101 0.000) 4.735 3.136 ( 5.398 -9.349 -0.000) 10.796 3.537 ( -5.366 9.294 -0.000) 10.732 4.417 ( 2.343 -4.058 0.000) 4.686 7.976 ( -1.504 2.605 0.000) 3.008 8.811 ( -0.348 0.602 0.000) 0.695 9.266 ( 1.149 -1.990 -0.000) 2.298 10.542 ( 0.457 -0.791 -0.000) 0.913 12.148 ( -1.769 3.063 0.000) 3.537 12.753 ( 1.502 -2.602 -0.000) 3.005 ======================= Grid point 25 (12/110) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 4.426 7.667 0.000) 8.853 1.428 ( -4.785 -8.288 0.000) 9.570 1.595 ( 9.715 16.826 0.000) 19.429 1.847 ( 7.366 12.758 0.000) 14.732 1.933 ( -3.595 -6.227 0.000) 7.191 2.023 ( 2.056 3.561 0.000) 4.111 2.552 ( 3.798 6.578 0.000) 7.595 2.630 ( 0.425 0.736 0.000) 0.850 2.777 ( -0.763 -1.321 0.000) 1.525 3.550 ( -6.956 -12.049 0.000) 13.912 3.861 ( -1.782 -3.086 0.000) 3.563 4.561 ( -4.522 -7.833 0.000) 9.045 7.891 ( 2.746 4.755 0.000) 5.491 8.270 ( 7.042 12.198 0.000) 14.084 9.808 ( -8.193 -14.191 0.000) 16.387 10.584 ( -1.050 -1.818 0.000) 2.100 11.860 ( 5.773 9.999 0.000) 11.546 12.963 ( -3.640 -6.304 0.000) 7.279 ======================= Grid point 26 (13/110) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 11.824 2.236 6.148) 13.513 1.268 ( -4.143 -7.153 0.521) 8.283 1.715 ( -8.875 -10.211 -3.076) 13.874 1.858 ( 0.602 17.419 7.148) 18.839 2.067 ( 2.147 4.535 -3.350) 6.033 2.151 ( 11.609 2.659 -2.208) 12.112 2.546 ( 0.809 -1.102 -0.064) 1.369 2.749 ( -0.941 -0.710 -0.163) 1.190 2.831 ( 6.800 11.289 -0.085) 13.179 3.287 ( -7.905 -14.232 -0.079) 16.280 3.795 ( -4.708 1.307 -0.060) 4.887 4.412 ( -2.839 -8.318 0.018) 8.789 7.979 ( 1.528 4.950 -0.017) 5.180 8.530 ( 9.444 10.575 -0.335) 14.182 9.521 ( -9.303 -12.352 0.076) 15.464 10.549 ( -0.807 -1.758 0.034) 1.935 12.056 ( 5.481 9.088 -0.133) 10.614 12.826 ( -4.195 -7.035 0.191) 8.193 ======================= Grid point 27 (14/110) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 11.847 -1.224 8.901) 14.869 1.169 ( 1.774 -4.463 -2.104) 5.243 1.442 ( -7.750 -12.624 -4.415) 15.457 2.000 ( -2.273 13.935 5.310) 15.084 2.083 ( -4.774 5.484 -3.086) 7.898 2.330 ( 3.988 1.428 -1.748) 4.583 2.632 ( 9.185 0.051 0.018) 9.185 2.727 ( -0.675 -1.219 -0.092) 1.397 3.008 ( -0.822 -2.660 -0.173) 2.790 3.023 ( -1.571 -4.801 0.112) 5.053 3.734 ( -6.574 7.130 -0.064) 9.698 4.315 ( 1.703 -8.217 0.018) 8.392 8.033 ( -0.724 4.192 -0.007) 4.254 8.781 ( 7.217 7.248 -0.291) 10.232 9.262 ( -6.322 -9.129 0.151) 11.105 10.526 ( 0.043 -1.344 0.018) 1.345 12.209 ( 1.336 7.670 -0.136) 7.786 12.700 ( -1.112 -6.692 0.166) 6.786 ======================= Grid point 37 (15/110) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 3.957 6.854 0.000) 7.914 1.147 ( -2.631 -4.557 0.000) 5.262 1.447 ( -8.213 -14.226 0.000) 16.426 2.133 ( 3.307 5.728 0.000) 6.614 2.181 ( 2.361 4.089 0.000) 4.721 2.240 ( 6.409 11.101 0.000) 12.819 2.537 ( 0.366 0.633 0.000) 0.731 2.728 ( -0.734 -1.271 0.000) 1.468 2.991 ( -8.514 -14.746 0.000) 17.027 3.027 ( 4.225 7.318 0.000) 8.450 3.846 ( 2.090 3.620 0.000) 4.180 4.242 ( -4.699 -8.139 0.000) 9.398 8.065 ( 1.891 3.275 0.000) 3.782 8.748 ( 6.295 10.904 0.000) 12.591 9.275 ( -6.890 -11.933 0.000) 13.779 10.518 ( -0.692 -1.198 0.000) 1.383 12.239 ( 5.145 8.912 0.000) 10.290 12.673 ( -4.548 -7.877 0.000) 9.096 ======================= Grid point 38 (16/110) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 0.819 -1.419 -0.000) 1.639 1.105 ( 0.229 -0.396 -0.000) 0.458 1.234 ( 3.719 -6.442 0.000) 7.439 2.184 ( -2.286 3.959 0.000) 4.572 2.208 ( -2.418 4.188 -0.000) 4.836 2.402 ( -4.471 7.744 0.000) 8.942 2.620 ( 1.961 -3.397 -0.000) 3.922 2.660 ( 3.126 -5.414 0.000) 6.252 2.792 ( 2.855 -4.945 0.000) 5.710 3.102 ( -1.176 2.037 0.000) 2.353 3.903 ( -5.093 8.822 -0.000) 10.187 4.137 ( 5.120 -8.868 0.000) 10.240 8.099 ( -1.104 1.913 -0.000) 2.209 8.912 ( -3.172 5.494 -0.000) 6.344 9.100 ( 3.716 -6.437 0.000) 7.433 10.506 ( 0.333 -0.577 -0.000) 0.666 12.364 ( -4.100 7.101 0.000) 8.199 12.559 ( 3.902 -6.759 -0.000) 7.805 ======================= Grid point 133 (17/110) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 -0.000 19.578) 19.578 0.386 ( 0.000 0.000 19.578) 19.578 0.426 ( 0.000 0.000 21.696) 21.696 1.842 ( 0.000 -0.000 -2.159) 2.159 1.842 ( 0.000 0.000 -2.159) 2.159 2.152 ( 0.000 0.000 -0.042) 0.042 2.289 ( -0.000 0.000 -3.900) 3.900 2.845 ( 0.000 0.000 -0.476) 0.476 2.845 ( -0.000 -0.000 -0.476) 0.476 4.026 ( 0.000 0.000 -0.166) 0.166 4.026 ( 0.000 -0.000 -0.166) 0.166 5.035 ( 0.000 0.000 -0.235) 0.235 7.662 ( 0.000 0.000 -0.224) 0.224 7.662 ( 0.000 -0.000 -0.224) 0.224 10.670 ( 0.000 -0.000 0.144) 0.144 10.670 ( 0.000 -0.000 0.144) 0.144 10.992 ( -0.000 -0.000 0.147) 0.147 13.389 ( -0.000 -0.000 -0.006) 0.006 ======================= Grid point 134 (18/110) ======================= q-point: ( 0.09 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 19.035 10.990 -2.586) 22.131 0.680 ( 13.699 7.909 16.915) 23.158 0.713 ( 15.756 9.097 16.225) 24.378 1.813 ( -1.294 -0.747 -3.899) 4.176 1.895 ( -1.984 -1.146 4.334) 4.903 1.983 ( -4.929 -2.846 0.961) 5.772 2.176 ( 2.146 1.239 -0.057) 2.478 2.828 ( -1.003 -0.579 -0.774) 1.393 2.884 ( -0.952 -0.549 -2.337) 2.582 3.987 ( -3.284 -1.896 -0.242) 3.800 4.040 ( -1.045 -0.603 -1.492) 1.919 4.949 ( -4.826 -2.786 0.976) 5.658 7.678 ( 1.539 0.889 -0.301) 1.803 7.731 ( 5.194 2.999 0.584) 6.026 10.592 ( -10.937 -6.315 -2.318) 12.840 10.664 ( -0.606 -0.350 0.182) 0.723 11.191 ( 13.135 7.584 -3.095) 15.480 13.263 ( -4.948 -2.857 3.821) 6.873 ======================= Grid point 135 (19/110) ======================= q-point: ( 0.18 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 16.570 9.567 1.343) 19.181 0.992 ( 12.900 7.448 14.345) 20.680 1.150 ( 21.438 12.377 2.019) 24.837 1.745 ( -6.809 -3.931 1.626) 8.029 1.775 ( -2.115 -1.221 -5.738) 6.236 2.052 ( 4.960 2.863 -0.463) 5.746 2.256 ( 4.820 2.783 -0.153) 5.567 2.801 ( -1.315 -0.759 -0.819) 1.725 2.813 ( -4.937 -2.851 -0.653) 5.738 3.877 ( -6.098 -3.520 -0.257) 7.046 3.975 ( -4.398 -2.539 -0.434) 5.097 4.818 ( -6.430 -3.712 0.290) 7.430 7.731 ( 2.967 1.713 -0.277) 3.437 7.901 ( 9.343 5.394 0.415) 10.796 10.290 ( -14.089 -8.135 -0.454) 16.275 10.642 ( -1.201 -0.693 0.152) 1.395 11.477 ( 11.511 6.646 -2.434) 13.513 13.162 ( -4.463 -2.577 1.916) 5.498 ======================= Grid point 136 (20/110) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 13.550 7.823 7.027) 17.151 1.263 ( 10.245 5.915 11.644) 16.599 1.561 ( -2.793 -1.612 -1.321) 3.485 1.657 ( 14.330 8.274 -4.887) 17.254 1.712 ( -3.274 -1.890 -6.982) 7.940 2.169 ( 4.714 2.722 0.693) 5.488 2.400 ( 7.541 4.354 -0.267) 8.712 2.675 ( -5.951 -3.436 0.006) 6.872 2.771 ( -1.182 -0.682 -0.573) 1.480 3.710 ( -8.166 -4.715 -0.162) 9.431 3.839 ( -7.321 -4.227 0.016) 8.453 4.665 ( -6.452 -3.725 0.013) 7.450 7.810 ( 3.655 2.110 -0.144) 4.223 8.153 ( 12.207 7.048 -0.124) 14.096 9.959 ( -14.371 -8.297 -0.099) 16.595 10.610 ( -1.512 -0.873 0.085) 1.748 11.726 ( 10.100 5.831 -1.650) 11.779 13.047 ( -5.480 -3.164 1.101) 6.423 ======================= Grid point 137 (21/110) ======================= q-point: ( 0.36 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -7.000 -4.042 0.030) 8.083 1.441 ( 3.844 2.220 3.603) 5.717 1.484 ( 11.534 6.659 7.295) 15.185 1.643 ( -1.302 -0.752 -2.762) 3.145 1.939 ( 3.443 1.988 -5.140) 6.498 2.230 ( 1.188 0.686 -1.111) 1.765 2.593 ( 8.613 4.973 -0.174) 9.947 2.643 ( 5.438 3.140 0.043) 6.280 2.752 ( -0.247 -0.143 -0.179) 0.337 3.509 ( -8.903 -5.140 0.094) 10.281 3.641 ( -9.561 -5.520 -0.065) 11.040 4.536 ( -4.442 -2.564 -0.119) 5.130 7.890 ( 3.097 1.788 0.049) 3.577 8.452 ( 13.260 7.656 -0.572) 15.322 9.632 ( -13.681 -7.899 0.102) 15.797 10.576 ( -1.321 -0.762 0.009) 1.525 11.941 ( 8.265 4.772 -0.998) 9.596 12.913 ( -5.793 -3.345 0.609) 6.717 ======================= Grid point 138 (22/110) ======================= q-point: ( 0.45 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -5.193 -2.998 -1.008) 6.080 1.396 ( -5.905 -3.409 -9.820) 11.955 1.701 ( 4.544 2.624 7.015) 8.760 1.705 ( 0.236 0.137 0.696) 0.748 1.821 ( -2.603 -1.503 2.785) 4.098 2.301 ( 3.528 2.037 -3.342) 5.269 2.715 ( 0.948 0.547 0.382) 1.159 2.811 ( 4.981 2.876 -0.246) 5.756 2.847 ( 8.220 4.746 0.010) 9.492 3.328 ( -5.505 -3.178 0.546) 6.380 3.429 ( -7.171 -4.140 -0.257) 8.284 4.466 ( -1.548 -0.894 -0.169) 1.796 7.943 ( 1.271 0.734 0.217) 1.483 8.734 ( 9.515 5.493 -0.784) 11.015 9.351 ( -9.172 -5.295 0.413) 10.599 10.554 ( -0.571 -0.330 -0.061) 0.662 12.090 ( 4.035 2.330 -0.328) 4.671 12.800 ( -3.347 -1.932 0.020) 3.865 ======================= Grid point 139 (23/110) ======================= q-point: (-0.45 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.710 -0.410 -4.326) 4.403 1.227 ( -8.354 -4.823 -12.113) 15.484 1.430 ( -14.116 -8.150 -6.085) 17.398 1.800 ( 3.734 2.156 6.180) 7.536 1.989 ( 8.145 4.703 5.144) 10.720 2.356 ( 1.025 0.592 -0.771) 1.412 2.717 ( -1.024 -0.591 0.428) 1.257 2.820 ( -3.912 -2.258 0.157) 4.520 2.849 ( -8.063 -4.655 0.125) 9.312 3.333 ( 5.902 3.408 0.768) 6.858 3.432 ( 7.365 4.252 -0.124) 8.505 4.465 ( 1.497 0.864 -0.196) 1.739 7.945 ( -1.109 -0.640 0.294) 1.314 8.753 ( -8.303 -4.794 -0.009) 9.587 9.343 ( 8.864 5.117 0.076) 10.235 10.552 ( 0.443 0.256 -0.123) 0.526 12.098 ( -3.523 -2.034 -0.024) 4.069 12.790 ( 2.613 1.509 -0.391) 3.043 ======================= Grid point 140 (24/110) ======================= q-point: (-0.36 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -9.890 -5.710 -12.332) 16.808 1.053 ( -12.697 -7.330 -11.518) 18.644 1.288 ( 4.599 2.655 -4.416) 6.906 1.869 ( 2.269 1.310 4.319) 5.052 2.115 ( 1.714 0.989 2.480) 3.172 2.318 ( -6.286 -3.629 2.404) 7.646 2.596 ( -8.268 -4.774 -0.022) 9.547 2.645 ( -5.246 -3.029 0.111) 6.058 2.780 ( 0.577 0.333 0.945) 1.156 3.521 ( 9.039 5.219 0.561) 10.452 3.642 ( 9.179 5.300 -0.010) 10.600 4.535 ( 4.429 2.557 -0.167) 5.117 7.896 ( -2.963 -1.710 0.268) 3.431 8.485 ( -12.999 -7.505 0.785) 15.030 9.627 ( 13.970 8.066 -0.127) 16.132 10.572 ( 1.225 0.707 -0.160) 1.424 11.952 ( -8.397 -4.848 -0.563) 9.712 12.895 ( 5.791 3.343 -0.105) 6.687 ======================= Grid point 141 (25/110) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -12.448 -7.187 -10.145) 17.593 0.771 ( -11.183 -6.456 -10.789) 16.827 1.460 ( 9.002 5.197 -6.045) 12.024 1.904 ( 0.726 0.419 2.564) 2.697 1.965 ( -16.297 -9.409 7.651) 20.314 2.134 ( -5.224 -3.016 -1.246) 6.159 2.406 ( -7.642 -4.412 -0.019) 8.824 2.665 ( 4.449 2.569 -0.313) 5.147 2.804 ( 1.242 0.717 0.776) 1.630 3.722 ( 8.103 4.678 0.324) 9.362 3.829 ( 6.812 3.933 -0.350) 7.874 4.662 ( 6.365 3.675 -0.061) 7.350 7.817 ( -3.592 -2.074 0.173) 4.151 8.188 ( -12.326 -7.116 1.232) 14.286 9.959 ( 14.505 8.375 -0.110) 16.749 10.605 ( 1.481 0.855 -0.147) 1.716 11.732 ( -10.375 -5.990 -1.442) 12.067 13.033 ( 5.764 3.328 0.563) 6.680 ======================= Grid point 142 (26/110) ======================= q-point: (-0.18 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -10.372 -5.989 -3.940) 12.608 0.506 ( -11.355 -6.556 -5.824) 14.347 1.496 ( -21.188 -12.233 8.991) 26.066 1.692 ( 8.916 5.148 -0.710) 10.320 1.903 ( -0.739 -0.427 0.959) 1.284 2.012 ( -5.558 -3.209 -1.796) 6.664 2.258 ( -4.988 -2.880 -0.080) 5.761 2.777 ( 4.574 2.641 -1.848) 5.596 2.831 ( 0.958 0.553 0.408) 1.179 3.886 ( 5.927 3.422 0.109) 6.845 3.958 ( 4.373 2.525 -0.974) 5.142 4.813 ( 6.346 3.664 0.156) 7.329 7.739 ( -3.024 -1.746 0.045) 3.492 7.929 ( -9.843 -5.683 1.317) 11.442 10.291 ( 14.072 8.125 -0.401) 16.254 10.637 ( 1.253 0.723 -0.070) 1.448 11.477 ( -11.640 -6.721 -2.407) 13.655 13.154 ( 4.739 2.736 1.665) 5.719 ======================= Grid point 143 (27/110) ======================= q-point: (-0.09 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -4.490 -2.592 8.869) 10.273 0.316 ( -2.699 -1.558 11.923) 12.324 0.953 ( -24.703 -14.262 15.266) 32.353 1.875 ( -1.503 -0.868 -0.603) 1.837 1.888 ( -3.961 -2.287 -4.303) 6.280 1.943 ( 12.687 7.325 6.628) 16.079 2.176 ( -2.155 -1.244 -0.058) 2.489 2.846 ( 0.317 0.183 -0.043) 0.368 2.858 ( 2.006 1.158 -3.114) 3.881 3.991 ( 3.083 1.780 -0.053) 3.560 4.029 ( 1.594 0.920 -1.685) 2.495 4.945 ( 5.008 2.892 0.942) 5.859 7.683 ( -1.722 -0.994 -0.095) 1.991 7.743 ( -6.084 -3.513 0.595) 7.051 10.592 ( 10.945 6.319 -2.244) 12.836 10.660 ( 0.732 0.422 0.046) 0.846 11.190 ( -13.102 -7.564 -3.074) 15.438 13.261 ( 5.115 2.953 3.787) 7.016 ======================= Grid point 145 (28/110) ======================= q-point: ( 0.09 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 17.745 -2.600 13.446) 22.415 0.697 ( 23.859 12.839 -7.944) 28.235 1.249 ( 1.982 26.387 11.798) 28.972 1.743 ( -4.637 -8.605 -0.342) 9.781 1.885 ( -3.159 3.559 -1.371) 4.952 1.981 ( 4.269 1.588 -0.755) 4.617 2.233 ( 2.634 4.630 -0.134) 5.329 2.806 ( -1.450 -2.951 -1.590) 3.652 2.838 ( -1.158 -2.368 -0.299) 2.653 3.911 ( -3.597 -5.689 -0.106) 6.731 3.998 ( -1.154 -3.334 -0.920) 3.646 4.853 ( -3.390 -6.314 0.365) 7.176 7.723 ( 1.514 3.192 -0.281) 3.543 7.853 ( 3.831 8.848 1.012) 9.695 10.377 ( -7.953 -13.722 -0.676) 15.875 10.646 ( -0.464 -1.241 0.074) 1.327 11.404 ( 6.948 12.028 -2.690) 14.149 13.186 ( -2.350 -4.546 2.204) 5.572 ======================= Grid point 146 (29/110) ======================= q-point: ( 0.18 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 20.210 -4.446 12.789) 24.326 1.216 ( 18.990 13.341 -6.108) 23.998 1.519 ( 1.780 8.864 0.076) 9.041 1.608 ( -0.137 1.845 2.748) 3.313 1.849 ( -6.494 5.529 -3.525) 9.228 2.070 ( 5.850 -1.268 0.709) 6.028 2.364 ( 5.112 8.132 -0.180) 9.607 2.717 ( -3.792 -5.515 -0.373) 6.703 2.793 ( -1.889 -0.604 -0.262) 2.001 3.758 ( -5.885 -8.350 -0.045) 10.216 3.918 ( -4.403 -2.899 -0.263) 5.279 4.711 ( -5.024 -6.710 0.115) 8.383 7.794 ( 2.217 4.241 -0.294) 4.795 8.053 ( 8.327 9.597 0.496) 12.715 10.077 ( -10.898 -12.512 -0.198) 16.593 10.620 ( -0.987 -1.508 0.092) 1.805 11.644 ( 8.001 9.597 -1.885) 12.636 13.086 ( -3.738 -4.862 1.233) 6.255 ======================= Grid point 147 (30/110) ======================= q-point: ( 0.27 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 19.317 -4.822 12.182) 23.341 1.401 ( -3.812 -9.698 -4.538) 11.365 1.566 ( 3.492 13.873 1.220) 14.358 1.773 ( -5.662 5.328 -3.773) 8.641 1.857 ( 8.644 9.091 -2.316) 12.757 2.149 ( 5.732 -3.564 0.693) 6.786 2.542 ( 2.858 5.765 -0.092) 6.435 2.629 ( 1.503 2.613 0.011) 3.015 2.761 ( -1.120 -0.413 -0.257) 1.221 3.545 ( -7.093 -11.172 0.066) 13.233 3.790 ( -8.099 -0.898 -0.063) 8.148 4.562 ( -4.070 -6.459 -0.035) 7.634 7.878 ( 2.156 4.471 -0.159) 4.966 8.321 ( 11.180 9.539 -0.126) 14.697 9.760 ( -11.765 -11.246 -0.068) 16.276 10.585 ( -1.089 -1.560 0.078) 1.904 11.869 ( 7.456 8.203 -1.240) 11.154 12.960 ( -4.702 -5.434 0.758) 7.226 ======================= Grid point 148 (31/110) ======================= q-point: ( 0.36 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -3.331 -8.747 -4.590) 10.425 1.385 ( 17.140 -4.625 10.938) 20.852 1.535 ( -9.939 -0.946 -3.820) 10.690 1.849 ( 0.427 13.485 4.808) 14.323 1.926 ( -6.499 -0.930 -3.445) 7.414 2.239 ( 6.279 1.222 -3.554) 7.318 2.627 ( 8.570 0.469 -0.010) 8.583 2.738 ( 0.147 0.202 0.161) 0.297 2.833 ( 6.093 10.292 -0.102) 11.961 3.302 ( -6.109 -13.365 0.209) 14.697 3.631 ( -10.573 2.863 -0.075) 10.954 4.454 ( -1.122 -5.586 -0.109) 5.698 7.948 ( 0.872 3.801 0.004) 3.900 8.614 ( 11.465 8.279 -0.562) 14.153 9.455 ( -10.776 -9.505 0.152) 14.369 10.555 ( -0.600 -1.289 0.049) 1.422 12.057 ( 5.068 6.743 -0.627) 8.458 12.826 ( -3.927 -5.336 0.320) 6.633 ======================= Grid point 149 (32/110) ======================= q-point: ( 0.45 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -1.714 -8.357 -7.408) 11.299 1.321 ( -8.470 -6.473 -1.857) 10.821 1.603 ( 8.904 -0.680 6.887) 11.278 1.742 ( -10.811 1.723 -5.009) 12.039 1.982 ( 1.249 9.504 4.376) 10.538 2.333 ( 2.691 1.151 -2.279) 3.710 2.719 ( 0.164 -0.094 0.438) 0.477 2.779 ( 2.793 -3.981 -0.059) 4.863 2.965 ( -2.241 4.149 -0.036) 4.716 3.141 ( 5.564 -9.325 0.425) 10.867 3.537 ( -5.194 9.403 0.041) 10.742 4.416 ( 2.291 -4.040 -0.146) 4.647 7.977 ( -1.361 2.485 0.108) 2.835 8.806 ( 0.480 1.184 -0.482) 1.366 9.268 ( 0.738 -2.368 0.266) 2.495 10.542 ( 0.349 -0.730 0.004) 0.809 12.148 ( -1.437 3.252 -0.075) 3.556 12.751 ( 1.051 -2.803 -0.218) 3.002 ======================= Grid point 151 (33/110) ======================= q-point: (-0.45 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -6.025 -12.849 -9.099) 16.858 1.222 ( 2.139 -0.249 -2.435) 3.250 1.477 ( -18.760 9.127 -10.085) 23.172 1.809 ( 7.831 0.030 6.061) 9.903 2.076 ( 2.204 2.435 2.144) 3.922 2.342 ( -1.960 -3.062 1.033) 3.779 2.628 ( -4.548 -7.136 0.050) 8.462 2.749 ( -0.385 -0.227 0.583) 0.734 2.840 ( -11.051 -0.182 0.183) 11.054 3.308 ( 14.891 -1.455 0.462) 14.969 3.636 ( 2.817 10.536 0.122) 10.907 4.453 ( 5.378 -1.824 -0.150) 5.681 7.951 ( -3.571 1.095 0.110) 3.737 8.639 ( -12.237 -5.993 0.426) 13.633 9.447 ( 13.747 4.781 -0.161) 14.555 10.553 ( 1.298 -0.121 -0.047) 1.305 12.067 ( -8.203 -1.094 -0.232) 8.279 12.812 ( 6.218 0.821 -0.238) 6.276 ======================= Grid point 152 (34/110) ======================= q-point: (-0.36 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -7.422 -8.732 -4.883) 12.457 1.230 ( -20.928 11.610 -11.944) 26.747 1.341 ( 8.324 2.203 -5.543) 10.241 1.912 ( 2.005 3.360 3.450) 5.216 2.080 ( -2.822 -4.228 2.715) 5.763 2.151 ( -8.476 -11.565 1.891) 14.463 2.548 ( -6.952 0.136 0.193) 6.956 2.630 ( -2.815 -0.074 0.082) 2.817 2.785 ( 1.305 0.004 0.685) 1.474 3.552 ( 13.302 0.239 0.347) 13.309 3.790 ( 4.413 6.530 -0.044) 7.882 4.561 ( 7.600 0.332 -0.073) 7.608 7.882 ( -4.789 0.177 0.020) 4.792 8.348 ( -13.525 -5.783 0.948) 14.740 9.758 ( 15.805 4.708 -0.163) 16.492 10.582 ( 1.799 0.275 -0.073) 1.821 11.876 ( -10.980 -2.658 -0.967) 11.339 12.947 ( 7.079 1.848 0.247) 7.320 ======================= Grid point 153 (35/110) ======================= q-point: (-0.27 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -7.927 2.763 4.163) 9.371 0.969 ( -22.829 12.506 -11.539) 28.473 1.533 ( 9.838 1.929 -5.337) 11.357 1.750 ( -18.121 -10.900 9.245) 23.079 1.943 ( -2.208 2.488 0.458) 3.358 2.032 ( -1.327 -5.524 -0.797) 5.737 2.366 ( -9.607 -0.558 -0.104) 9.624 2.706 ( 5.817 1.433 -0.709) 6.033 2.810 ( 1.550 -0.235 0.402) 1.618 3.762 ( 10.240 0.483 0.125) 10.252 3.913 ( 4.314 2.888 -0.450) 5.211 4.709 ( 8.222 1.127 0.064) 8.299 7.798 ( -4.676 -0.169 -0.126) 4.681 8.072 ( -12.338 -4.027 1.182) 13.032 10.078 ( 16.328 3.166 -0.183) 16.633 10.616 ( 1.746 0.373 -0.036) 1.786 11.646 ( -12.431 -2.318 -1.817) 12.775 13.080 ( 6.164 1.382 0.996) 6.395 ======================= Grid point 158 (36/110) ======================= q-point: ( 0.18 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 15.075 0.062 8.915) 17.514 1.373 ( -3.795 -9.296 -5.412) 11.407 1.472 ( 19.773 11.965 -9.855) 25.124 1.915 ( -4.290 12.793 2.185) 13.669 1.952 ( -5.101 3.287 3.355) 6.934 2.020 ( 4.996 -0.402 0.239) 5.018 2.554 ( 3.867 6.958 0.125) 7.961 2.630 ( 0.345 0.661 0.059) 0.748 2.778 ( -1.357 -0.941 0.104) 1.654 3.552 ( -7.075 -11.904 0.196) 13.849 3.860 ( -1.716 -2.997 -0.124) 3.456 4.562 ( -4.513 -7.879 0.028) 9.080 7.887 ( 2.653 4.785 -0.313) 5.480 8.276 ( 6.233 12.446 0.649) 13.935 9.806 ( -8.167 -14.240 -0.186) 16.417 10.585 ( -0.932 -1.841 0.072) 2.065 11.847 ( 5.793 10.414 -1.239) 11.981 12.970 ( -3.445 -6.702 0.618) 7.561 ======================= Grid point 159 (37/110) ======================= q-point: ( 0.27 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 16.763 -2.741 10.051) 19.737 1.222 ( -3.535 -7.325 -4.538) 9.314 1.696 ( -9.598 -3.698 0.297) 10.290 1.914 ( 9.397 8.822 -4.300) 13.588 2.021 ( -2.731 9.244 2.212) 9.889 2.118 ( 6.319 1.756 -1.425) 6.712 2.546 ( 0.780 -0.973 0.031) 1.248 2.748 ( -1.059 -0.564 0.104) 1.205 2.830 ( 6.744 11.473 -0.018) 13.308 3.288 ( -7.981 -14.156 0.192) 16.252 3.794 ( -4.775 1.353 -0.047) 4.963 4.412 ( -2.852 -8.316 -0.020) 8.791 7.975 ( 1.599 4.879 -0.323) 5.144 8.527 ( 8.860 10.857 0.045) 14.013 9.520 ( -9.122 -12.433 -0.160) 15.421 10.551 ( -0.780 -1.715 0.174) 1.892 12.047 ( 5.505 9.412 -0.743) 10.929 12.832 ( -4.095 -7.319 0.394) 8.396 ======================= Grid point 160 (38/110) ======================= q-point: ( 0.36 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -2.883 -5.347 -5.194) 7.992 1.295 ( 12.565 -4.398 10.120) 16.722 1.440 ( -7.242 -7.461 3.658) 11.023 1.988 ( -8.041 6.638 -5.687) 11.876 2.089 ( -1.812 10.017 3.014) 10.616 2.277 ( 6.436 2.652 -3.674) 7.872 2.633 ( 8.986 0.128 0.089) 8.987 2.728 ( -0.587 -1.080 0.255) 1.255 3.005 ( -0.378 -1.652 -0.109) 1.699 3.027 ( -1.886 -5.773 0.260) 6.079 3.733 ( -6.521 7.199 -0.025) 9.714 4.315 ( 1.658 -8.200 -0.053) 8.366 8.031 ( -0.603 4.041 -0.269) 4.094 8.774 ( 7.126 7.563 -0.363) 10.398 9.264 ( -6.169 -9.293 0.031) 11.154 10.528 ( -0.018 -1.256 0.225) 1.276 12.205 ( 1.577 7.912 -0.265) 8.072 12.703 ( -1.368 -6.901 0.076) 7.036 ======================= Grid point 161 (39/110) ======================= q-point: (-0.55 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -6.305 -3.689 -3.791) 8.231 1.196 ( -2.375 -4.961 1.633) 5.737 1.580 ( 15.117 -2.318 8.607) 17.549 1.871 ( -14.374 9.828 -7.796) 19.078 2.121 ( -2.552 4.286 0.771) 5.048 2.342 ( -0.553 -0.676 -0.435) 0.976 2.632 ( -4.744 -8.157 0.059) 9.436 2.731 ( 1.661 -0.104 0.352) 1.701 3.011 ( -0.128 -0.058 0.112) 0.180 3.023 ( 8.008 -1.722 0.126) 8.191 3.735 ( -2.788 9.246 0.064) 9.658 4.314 ( 6.229 -5.554 -0.078) 8.346 8.031 ( -3.153 2.522 -0.252) 4.046 8.784 ( -9.371 -2.491 0.036) 9.696 9.259 ( 10.897 0.775 -0.179) 10.926 10.528 ( 1.030 -0.608 0.201) 1.213 12.210 ( -7.294 2.605 -0.075) 7.746 12.697 ( 6.199 -2.271 -0.157) 6.604 ======================= Grid point 162 (40/110) ======================= q-point: (-0.45 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -8.337 2.776 2.054) 9.024 1.218 ( 6.307 -0.086 -3.731) 7.328 1.691 ( -16.907 10.028 -9.577) 21.866 1.809 ( 11.032 0.432 5.720) 12.435 2.087 ( -3.572 -0.534 -1.012) 3.751 2.205 ( -8.312 -9.403 2.833) 12.865 2.548 ( 0.913 -1.261 0.096) 1.560 2.753 ( 0.954 0.158 0.302) 1.013 2.833 ( -12.889 -0.388 0.106) 12.896 3.291 ( 16.335 -0.421 0.306) 16.344 3.796 ( 1.174 4.617 0.040) 4.764 4.411 ( 8.637 -1.637 -0.044) 8.791 7.976 ( -4.969 0.970 -0.284) 5.070 8.539 ( -13.570 -3.289 0.503) 13.972 9.518 ( 15.412 1.951 -0.272) 15.538 10.550 ( 1.824 -0.076 0.126) 1.830 12.052 ( -10.900 -0.482 -0.564) 10.926 12.825 ( 8.300 0.486 0.135) 8.316 ======================= Grid point 170 (41/110) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 10.828 2.247 6.122) 12.640 1.128 ( -2.588 -1.655 -0.794) 3.173 1.518 ( -10.972 -11.460 6.218) 17.041 2.059 ( 9.587 5.518 -6.168) 12.665 2.169 ( 3.976 2.531 -1.991) 5.117 2.261 ( -1.421 12.616 1.443) 12.778 2.536 ( 0.766 0.422 -0.066) 0.877 2.730 ( -0.814 -1.212 0.234) 1.479 2.992 ( -8.610 -14.604 0.083) 16.953 3.027 ( 4.178 7.079 -0.007) 8.220 3.846 ( 2.007 3.664 0.005) 4.177 4.242 ( -4.664 -8.157 -0.020) 9.397 8.060 ( 1.855 3.216 -0.482) 3.744 8.748 ( 5.913 10.947 0.048) 12.442 9.272 ( -6.731 -12.004 -0.260) 13.765 10.522 ( -0.630 -1.136 0.323) 1.339 12.237 ( 5.071 9.171 -0.279) 10.484 12.674 ( -4.391 -8.069 0.105) 9.187 ======================= Grid point 171 (42/110) ======================= q-point: ( 0.36 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -4.186 4.251 1.470) 6.145 1.198 ( -2.065 -5.447 6.160) 8.478 1.302 ( 8.926 -5.189 6.756) 12.338 2.130 ( -4.702 5.989 -4.702) 8.949 2.201 ( -1.139 0.700 -1.611) 2.094 2.395 ( -3.205 9.487 -0.632) 10.034 2.622 ( 1.559 -3.596 0.143) 3.922 2.661 ( 3.271 -5.558 0.105) 6.450 2.792 ( 2.899 -4.948 0.039) 5.735 3.102 ( -1.176 2.034 -0.054) 2.350 3.903 ( -5.052 8.837 -0.000) 10.179 4.137 ( 5.090 -8.867 -0.020) 10.224 8.093 ( -1.055 1.826 -0.541) 2.178 8.911 ( -2.997 5.627 -0.174) 6.378 9.098 ( 3.597 -6.571 -0.163) 7.493 10.510 ( 0.295 -0.523 0.400) 0.721 12.363 ( -4.001 7.179 -0.059) 8.219 12.559 ( 3.774 -6.806 -0.024) 7.782 ======================= Grid point 266 (43/110) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 0.000 0.000 17.422) 17.422 0.745 ( 0.000 0.000 17.422) 17.422 0.827 ( -0.000 0.000 19.679) 19.679 1.778 ( 0.000 0.000 -4.449) 4.449 1.778 ( 0.000 0.000 -4.449) 4.449 2.151 ( 0.000 0.000 -0.060) 0.060 2.180 ( 0.000 0.000 -7.277) 7.277 2.833 ( 0.000 -0.000 -0.685) 0.685 2.833 ( 0.000 0.000 -0.685) 0.685 4.022 ( 0.000 -0.000 -0.232) 0.232 4.022 ( 0.000 0.000 -0.232) 0.232 5.029 ( 0.000 -0.000 -0.327) 0.327 7.656 ( 0.000 0.000 -0.316) 0.316 7.656 ( 0.000 0.000 -0.316) 0.316 10.673 ( 0.000 0.000 0.204) 0.204 10.673 ( 0.000 -0.000 0.204) 0.204 10.996 ( -0.000 0.000 0.207) 0.207 13.389 ( 0.000 -0.000 -0.009) 0.009 ======================= Grid point 267 (44/110) ======================= q-point: ( 0.09 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.072 0.042 12.480) 12.480 0.988 ( 11.081 6.398 14.472) 19.317 1.033 ( 11.215 6.475 15.577) 20.256 1.717 ( -2.712 -1.566 -5.897) 6.677 1.889 ( 5.513 3.183 -3.960) 7.497 1.993 ( -11.144 -6.434 -0.899) 12.900 2.175 ( 2.105 1.215 -0.080) 2.432 2.814 ( -0.995 -0.575 -0.586) 1.290 2.842 ( -0.515 -0.297 -1.761) 1.859 3.982 ( -3.281 -1.894 -0.204) 3.794 4.016 ( -1.001 -0.578 -0.896) 1.462 4.961 ( -4.986 -2.879 0.305) 5.766 7.672 ( 1.558 0.899 -0.278) 1.820 7.739 ( 5.993 3.460 0.156) 6.921 10.558 ( -9.574 -5.527 -1.087) 11.108 10.667 ( -0.642 -0.371 0.160) 0.758 11.149 ( 11.224 6.480 -1.319) 13.027 13.317 ( -4.816 -2.781 1.745) 5.829 ======================= Grid point 268 (45/110) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 17.396 10.044 -4.412) 20.566 1.236 ( 9.735 5.621 9.777) 14.898 1.319 ( 13.170 7.604 10.441) 18.447 1.652 ( -2.699 -1.558 -6.089) 6.840 1.740 ( -9.190 -5.306 -2.459) 10.893 2.042 ( 6.355 3.669 -0.201) 7.341 2.253 ( 4.714 2.722 -0.165) 5.446 2.790 ( -1.092 -0.630 -0.277) 1.291 2.792 ( -3.883 -2.242 -1.229) 4.649 3.873 ( -6.017 -3.474 -0.103) 6.949 3.962 ( -3.813 -2.202 -0.772) 4.471 4.823 ( -6.709 -3.874 0.185) 7.749 7.727 ( 3.070 1.773 -0.164) 3.549 7.915 ( 9.197 5.310 0.909) 10.658 10.281 ( -13.523 -7.808 -0.434) 15.621 10.644 ( -1.274 -0.736 0.058) 1.472 11.426 ( 11.933 6.889 -2.469) 13.998 13.199 ( -5.308 -3.064 1.726) 6.367 ======================= Grid point 269 (46/110) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 17.270 9.971 -6.592) 21.003 1.387 ( 1.652 0.954 -2.629) 3.248 1.505 ( -5.430 -3.135 -5.384) 8.264 1.627 ( 1.964 1.134 1.937) 2.982 1.667 ( 10.440 6.028 6.095) 13.509 2.186 ( 5.642 3.257 1.095) 6.606 2.395 ( 7.537 4.351 -0.207) 8.705 2.674 ( -5.539 -3.198 -0.150) 6.397 2.767 ( -0.816 -0.471 0.167) 0.957 3.710 ( -7.972 -4.603 0.108) 9.206 3.837 ( -7.065 -4.079 -0.252) 8.162 4.664 ( -6.625 -3.825 -0.041) 7.650 7.808 ( 3.823 2.207 0.020) 4.414 8.159 ( 11.748 6.783 0.723) 13.585 9.957 ( -14.228 -8.215 -0.135) 16.430 10.611 ( -1.583 -0.914 -0.043) 1.828 11.689 ( 10.772 6.219 -1.957) 12.591 13.068 ( -6.048 -3.492 0.990) 7.053 ======================= Grid point 270 (47/110) ======================= q-point: ( 0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -5.393 -3.114 -11.302) 12.904 1.330 ( -7.461 -4.307 -6.840) 11.000 1.540 ( 12.847 7.417 -2.334) 15.017 1.727 ( 5.044 2.912 7.109) 9.191 1.899 ( 6.252 3.609 1.992) 7.489 2.232 ( -2.701 -1.560 1.262) 3.365 2.590 ( 8.760 5.058 -0.138) 10.116 2.645 ( 5.575 3.219 0.120) 6.439 2.756 ( 0.018 0.010 0.570) 0.571 3.515 ( -8.571 -4.949 0.448) 9.907 3.640 ( -9.676 -5.587 -0.071) 11.173 4.533 ( -4.520 -2.610 -0.200) 5.223 7.893 ( 3.264 1.885 0.224) 3.776 8.447 ( 12.810 7.396 0.136) 14.793 9.633 ( -13.484 -7.785 -0.008) 15.570 10.575 ( -1.371 -0.792 -0.106) 1.587 11.920 ( 8.965 5.176 -1.055) 10.405 12.923 ( -6.300 -3.637 0.315) 7.282 ======================= Grid point 271 (48/110) ======================= q-point: ( 0.45 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -6.199 -3.579 -6.941) 9.971 1.175 ( -7.229 -4.173 -12.141) 14.733 1.687 ( -6.125 -3.536 -0.444) 7.087 1.829 ( 3.664 2.116 5.676) 7.080 1.928 ( 3.529 2.037 6.019) 7.269 2.229 ( 3.460 1.997 -3.819) 5.527 2.725 ( 1.417 0.818 0.563) 1.731 2.808 ( 4.585 2.647 -0.053) 5.294 2.848 ( 8.194 4.731 0.101) 9.462 3.343 ( -5.069 -2.927 0.921) 5.925 3.424 ( -7.319 -4.226 -0.260) 8.456 4.462 ( -1.572 -0.907 -0.255) 1.833 7.949 ( 1.361 0.786 0.361) 1.613 8.720 ( 9.237 5.333 -0.554) 10.680 9.359 ( -8.852 -5.111 0.335) 10.227 10.552 ( -0.605 -0.349 -0.131) 0.711 12.084 ( 4.558 2.632 -0.248) 5.269 12.797 ( -3.812 -2.201 -0.262) 4.410 ======================= Grid point 272 (49/110) ======================= q-point: (-0.45 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -7.995 -4.616 -11.019) 14.375 1.046 ( -4.966 -2.867 -8.412) 10.180 1.395 ( -13.691 -7.905 2.109) 15.949 1.896 ( 2.154 1.244 3.764) 4.512 2.072 ( 5.581 3.222 3.374) 7.274 2.320 ( 3.739 2.158 -2.939) 5.223 2.726 ( -1.628 -0.940 0.489) 1.942 2.822 ( -3.011 -1.738 -0.016) 3.477 2.852 ( -7.977 -4.605 0.099) 9.211 3.350 ( 5.649 3.262 0.939) 6.590 3.428 ( 7.593 4.384 -0.271) 8.772 4.461 ( 1.503 0.868 -0.253) 1.754 7.951 ( -1.132 -0.654 0.362) 1.357 8.747 ( -7.516 -4.339 -0.584) 8.698 9.347 ( 8.395 4.847 0.358) 9.700 10.549 ( 0.424 0.245 -0.131) 0.507 12.095 ( -3.847 -2.221 -0.247) 4.449 12.783 ( 2.791 1.611 -0.261) 3.233 ======================= Grid point 273 (50/110) ======================= q-point: (-0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -7.958 -4.595 -7.937) 12.142 0.865 ( -10.954 -6.324 -7.085) 14.497 1.220 ( -0.131 -0.076 -2.252) 2.257 1.930 ( 0.773 0.446 1.962) 2.155 2.141 ( 0.288 0.166 0.259) 0.421 2.352 ( -3.867 -2.233 1.009) 4.578 2.595 ( -8.294 -4.789 -0.115) 9.578 2.647 ( -5.307 -3.064 0.108) 6.129 2.795 ( 0.492 0.284 0.505) 0.760 3.531 ( 8.748 5.051 0.463) 10.112 3.642 ( 9.182 5.301 -0.050) 10.603 4.531 ( 4.512 2.605 -0.189) 5.213 7.901 ( -3.074 -1.775 0.225) 3.557 8.494 ( -12.478 -7.204 0.102) 14.409 9.625 ( 13.889 8.019 -0.014) 16.038 10.569 ( 1.236 0.714 -0.107) 1.432 11.935 ( -9.169 -5.294 -1.084) 10.643 12.898 ( 6.321 3.649 0.352) 7.307 ======================= Grid point 274 (51/110) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -7.149 -4.127 -1.019) 8.317 0.641 ( -6.414 -3.703 -1.586) 7.574 1.322 ( 7.619 4.399 -7.769) 11.737 1.931 ( -0.633 -0.366 0.294) 0.788 2.085 ( -8.144 -4.702 3.005) 9.872 2.112 ( -10.581 -6.109 0.451) 12.226 2.403 ( -7.692 -4.441 -0.191) 8.885 2.662 ( 3.676 2.122 0.057) 4.245 2.814 ( 0.924 0.534 0.138) 1.076 3.727 ( 7.874 4.546 0.106) 9.093 3.824 ( 6.456 3.727 -0.138) 7.456 4.662 ( 6.533 3.772 -0.010) 7.543 7.819 ( -3.734 -2.156 0.020) 4.312 8.207 ( -12.060 -6.963 0.579) 13.938 9.956 ( 14.435 8.334 -0.131) 16.669 10.603 ( 1.539 0.889 -0.043) 1.778 11.697 ( -11.144 -6.434 -1.984) 13.020 13.049 ( 6.456 3.727 1.042) 7.527 ======================= Grid point 275 (52/110) ======================= q-point: (-0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -1.877 -1.084 8.656) 8.924 0.563 ( 0.515 0.298 10.559) 10.575 1.496 ( 2.445 1.412 -8.181) 8.654 1.770 ( -9.306 -5.373 7.923) 13.351 1.900 ( -2.071 -1.195 -1.358) 2.750 1.984 ( -4.841 -2.795 -1.498) 5.787 2.255 ( -4.958 -2.862 -0.170) 5.727 2.750 ( 3.465 2.001 -0.797) 4.080 2.832 ( 0.610 0.352 -0.277) 0.756 3.886 ( 5.777 3.335 -0.110) 6.671 3.943 ( 3.895 2.249 -0.528) 4.528 4.818 ( 6.660 3.845 0.272) 7.695 7.738 ( -3.151 -1.819 -0.165) 3.643 7.948 ( -10.149 -5.859 0.544) 11.732 10.283 ( 13.535 7.815 -0.397) 15.634 10.637 ( 1.347 0.778 0.059) 1.557 11.427 ( -12.075 -6.972 -2.457) 14.158 13.190 ( 5.703 3.292 1.778) 6.821 ======================= Grid point 276 (53/110) ======================= q-point: (-0.09 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 4.871 2.812 16.774) 17.692 0.637 ( 5.322 3.073 18.540) 19.532 1.217 ( -18.745 -10.823 11.126) 24.337 1.775 ( -0.626 -0.362 -6.510) 6.550 1.841 ( -2.778 -1.604 -2.951) 4.359 2.003 ( 9.364 5.406 -0.615) 10.830 2.175 ( -2.115 -1.221 -0.081) 2.444 2.812 ( 1.777 1.026 -1.461) 2.519 2.840 ( 0.023 0.013 -0.572) 0.573 3.989 ( 3.000 1.732 -0.208) 3.471 4.006 ( 1.597 0.922 -0.721) 1.980 4.958 ( 5.197 3.001 0.401) 6.015 7.679 ( -1.816 -1.049 -0.280) 2.116 7.746 ( -7.021 -4.054 -0.185) 8.109 10.560 ( 9.590 5.537 -1.030) 11.121 10.662 ( 0.819 0.473 0.161) 0.959 11.149 ( -11.206 -6.470 -1.300) 13.005 13.315 ( 5.017 2.897 1.775) 6.059 ======================= Grid point 278 (54/110) ======================= q-point: ( 0.09 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 11.493 6.709 1.673) 13.413 0.843 ( 20.577 -6.867 15.896) 26.893 1.418 ( 0.266 14.457 2.816) 14.732 1.704 ( -4.008 -0.778 -0.908) 4.182 1.851 ( -5.123 -0.681 -3.205) 6.081 1.972 ( 4.464 3.148 -0.049) 5.463 2.230 ( 2.562 4.538 -0.151) 5.214 2.779 ( -0.729 -3.200 -0.971) 3.423 2.828 ( -1.319 -0.704 -0.679) 1.642 3.909 ( -3.615 -5.505 -0.120) 6.587 3.980 ( -0.857 -2.884 -0.792) 3.111 4.860 ( -3.577 -6.630 0.321) 7.540 7.717 ( 1.368 3.245 -0.325) 3.536 7.871 ( 4.023 9.262 0.713) 10.124 10.364 ( -7.545 -12.912 -0.588) 14.966 10.648 ( -0.420 -1.345 0.102) 1.413 11.352 ( 7.031 12.207 -2.402) 14.290 13.228 ( -2.848 -5.508 1.912) 6.489 ======================= Grid point 279 (55/110) ======================= q-point: ( 0.18 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 18.135 6.543 -3.536) 19.601 1.176 ( 22.061 -1.222 8.088) 23.529 1.415 ( -2.753 -7.618 -9.192) 12.252 1.721 ( -4.496 8.007 2.387) 9.488 1.787 ( -3.808 11.395 0.347) 12.019 2.085 ( 6.105 0.176 0.870) 6.169 2.361 ( 5.141 8.296 -0.141) 9.761 2.710 ( -3.019 -4.719 -0.295) 5.610 2.789 ( -1.996 -0.254 -0.116) 2.016 3.758 ( -5.853 -8.096 0.049) 9.990 3.911 ( -4.020 -2.663 -0.439) 4.842 4.713 ( -5.195 -6.800 0.102) 8.558 7.788 ( 2.413 4.124 -0.271) 4.786 8.069 ( 7.752 9.691 0.999) 12.450 10.073 ( -10.746 -12.406 -0.239) 16.415 10.621 ( -1.010 -1.526 0.038) 1.830 11.602 ( 8.476 10.151 -2.239) 13.413 13.112 ( -4.180 -5.474 1.278) 7.005 ======================= Grid point 280 (56/110) ======================= q-point: ( 0.27 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 1.102 -9.320 -9.024) 13.019 1.304 ( 12.763 -0.417 3.124) 13.146 1.528 ( 7.338 7.219 -2.239) 10.534 1.658 ( -1.822 4.738 -5.749) 7.669 1.912 ( 0.790 11.189 4.855) 12.222 2.173 ( 5.059 -3.854 1.800) 6.609 2.542 ( 2.733 6.185 0.126) 6.763 2.629 ( 1.413 2.515 0.063) 2.886 2.762 ( -0.876 -0.194 0.326) 0.955 3.549 ( -7.002 -10.989 0.270) 13.033 3.788 ( -7.967 -0.858 -0.083) 8.013 4.561 ( -4.230 -6.450 -0.076) 7.713 7.875 ( 2.483 4.270 -0.098) 4.941 8.326 ( 10.490 9.547 0.556) 14.195 9.758 ( -11.603 -11.322 -0.160) 16.213 10.586 ( -1.164 -1.468 0.003) 1.873 11.841 ( 8.032 8.729 -1.462) 11.952 12.974 ( -5.085 -5.799 0.630) 7.738 ======================= Grid point 281 (57/110) ======================= q-point: ( 0.36 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -3.228 -9.010 -8.728) 12.953 1.452 ( -12.725 6.215 -6.077) 15.411 1.563 ( 14.035 -2.318 6.182) 15.510 1.818 ( 1.462 3.108 -2.338) 4.155 1.984 ( -2.279 5.519 4.842) 7.687 2.182 ( 2.949 -1.393 -1.962) 3.806 2.627 ( 8.587 0.572 0.040) 8.606 2.745 ( 0.333 0.284 0.571) 0.720 2.832 ( 6.018 10.217 0.039) 11.858 3.308 ( -5.923 -13.339 0.453) 14.602 3.631 ( -10.555 2.917 0.041) 10.951 4.451 ( -1.217 -5.524 -0.181) 5.660 7.949 ( 1.197 3.531 0.078) 3.730 8.607 ( 10.882 8.268 -0.101) 13.667 9.457 ( -10.391 -9.562 -0.003) 14.121 10.556 ( -0.720 -1.111 0.002) 1.324 12.045 ( 5.666 7.160 -0.594) 9.150 12.830 ( -4.413 -5.582 0.047) 7.116 ======================= Grid point 282 (58/110) ======================= q-point: ( 0.45 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -3.710 -6.134 -6.724) 9.829 1.283 ( -11.454 3.467 -4.383) 12.745 1.601 ( -13.868 -1.244 -1.579) 14.012 1.799 ( 8.356 -2.637 6.669) 11.011 2.046 ( 1.046 5.699 2.341) 6.249 2.270 ( 4.628 2.218 -4.088) 6.562 2.730 ( 0.227 -0.268 0.591) 0.687 2.778 ( 2.887 -3.757 -0.080) 4.738 2.964 ( -2.162 4.133 -0.045) 4.665 3.151 ( 5.688 -9.402 0.571) 11.004 3.538 ( -5.118 9.437 0.092) 10.736 4.412 ( 2.229 -3.961 -0.204) 4.550 7.979 ( -1.122 2.135 0.155) 2.417 8.795 ( 0.694 1.554 -0.667) 1.828 9.275 ( 0.721 -2.716 0.353) 2.833 10.542 ( 0.197 -0.519 0.007) 0.555 12.146 ( -1.293 3.326 -0.102) 3.570 12.746 ( 0.809 -2.797 -0.310) 2.928 ======================= Grid point 284 (59/110) ======================= q-point: (-0.45 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -6.467 -2.739 -1.844) 7.261 1.162 ( -6.612 4.505 -5.715) 9.833 1.313 ( -16.775 2.151 -4.249) 17.438 1.912 ( 4.206 0.958 4.271) 6.070 2.098 ( 2.034 -1.231 0.268) 2.392 2.341 ( 1.150 -1.108 -1.053) 1.913 2.629 ( -4.609 -7.140 0.036) 8.499 2.760 ( -0.742 -0.416 0.484) 0.979 2.842 ( -10.422 -0.177 0.061) 10.424 3.317 ( 14.890 -1.632 0.459) 14.986 3.638 ( 2.783 10.526 0.047) 10.888 4.450 ( 5.369 -1.713 -0.178) 5.638 7.953 ( -3.434 0.677 0.090) 3.502 8.642 ( -11.665 -5.582 -0.126) 12.932 9.446 ( 13.640 4.484 -0.004) 14.358 10.552 ( 1.155 0.075 0.002) 1.157 12.058 ( -8.817 -1.448 -0.607) 8.956 12.811 ( 6.550 1.168 0.065) 6.654 ======================= Grid point 285 (60/110) ======================= q-point: (-0.36 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -6.982 4.955 5.235) 10.035 1.010 ( -20.347 11.830 -10.128) 25.623 1.231 ( 5.260 0.775 -5.204) 7.440 1.958 ( -0.945 2.402 0.921) 2.741 2.084 ( 0.690 -6.078 -1.016) 6.200 2.208 ( -8.835 -9.703 2.816) 13.422 2.552 ( -7.529 0.334 0.195) 7.539 2.632 ( -2.441 -0.066 0.082) 2.444 2.795 ( 1.205 -0.374 0.288) 1.294 3.558 ( 13.132 0.122 0.278) 13.136 3.789 ( 4.192 6.407 -0.049) 7.657 4.559 ( 7.674 0.484 -0.066) 7.690 7.882 ( -4.718 -0.262 -0.078) 4.726 8.363 ( -13.119 -5.553 0.493) 14.255 9.754 ( 15.873 4.591 -0.167) 16.525 10.581 ( 1.716 0.434 0.004) 1.770 11.851 ( -11.790 -3.003 -1.489) 12.257 12.957 ( 7.610 2.183 0.666) 7.945 ======================= Grid point 286 (61/110) ======================= q-point: (-0.27 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -6.621 11.661 7.645) 15.436 0.799 ( -16.755 14.664 -1.867) 22.344 1.389 ( 9.667 2.089 -9.128) 13.459 1.898 ( -8.807 -8.785 2.530) 12.694 1.930 ( -7.184 -4.043 1.494) 8.378 2.029 ( -2.353 -1.428 0.247) 2.764 2.364 ( -9.785 -0.596 -0.134) 9.804 2.697 ( 4.579 1.291 -0.173) 4.761 2.813 ( 1.348 -0.604 -0.080) 1.480 3.764 ( 10.026 0.398 0.057) 10.034 3.904 ( 3.862 2.767 -0.361) 4.764 4.711 ( 8.380 1.247 0.126) 8.473 7.794 ( -4.634 -0.553 -0.251) 4.673 8.093 ( -12.226 -3.985 0.864) 12.888 10.073 ( 16.196 3.073 -0.232) 16.487 10.616 ( 1.751 0.496 0.039) 1.820 11.604 ( -13.184 -2.511 -2.248) 13.607 13.104 ( 6.962 1.650 1.307) 7.273 ======================= Grid point 291 (62/110) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 17.074 -2.823 8.765) 19.398 1.244 ( -3.316 -7.257 -6.827) 10.501 1.284 ( 22.637 9.833 -7.785) 25.878 1.876 ( -9.174 7.803 -4.726) 12.938 2.036 ( 0.407 7.978 2.940) 8.512 2.055 ( 1.823 0.123 3.508) 3.955 2.558 ( 4.229 7.773 0.319) 8.854 2.632 ( 0.079 0.261 0.113) 0.295 2.780 ( -1.519 -0.661 0.137) 1.662 3.557 ( -7.064 -11.728 0.249) 13.693 3.857 ( -1.611 -2.786 -0.148) 3.222 4.562 ( -4.548 -7.954 0.037) 9.162 7.880 ( 2.562 4.763 -0.401) 5.423 8.291 ( 5.800 12.266 0.822) 13.593 9.802 ( -8.187 -14.320 -0.268) 16.497 10.587 ( -0.845 -1.780 0.101) 1.973 11.818 ( 6.129 11.124 -1.639) 12.806 12.984 ( -3.590 -7.216 0.788) 8.098 ======================= Grid point 292 (63/110) ======================= q-point: ( 0.27 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -1.989 -4.048 -4.743) 6.545 1.266 ( 15.268 -2.979 9.440) 18.196 1.680 ( 1.575 5.233 -2.726) 6.107 1.783 ( 0.696 6.719 -7.369) 9.997 2.082 ( 1.846 -0.134 2.399) 3.030 2.105 ( -0.507 5.714 0.781) 5.790 2.547 ( 0.633 -1.096 0.091) 1.269 2.752 ( -0.924 -0.473 0.348) 1.095 2.830 ( 6.665 11.462 0.054) 13.259 3.293 ( -7.984 -14.165 0.331) 16.263 3.794 ( -4.749 1.405 -0.000) 4.952 4.411 ( -2.931 -8.292 -0.046) 8.795 7.968 ( 1.794 4.626 -0.417) 4.980 8.532 ( 8.248 10.786 0.373) 13.584 9.516 ( -8.952 -12.570 -0.310) 15.435 10.555 ( -0.780 -1.515 0.212) 1.717 12.030 ( 5.908 9.953 -0.890) 11.609 12.839 ( -4.315 -7.607 0.346) 8.752 ======================= Grid point 293 (64/110) ======================= q-point: ( 0.36 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -4.217 1.336 -1.762) 4.761 1.454 ( -2.034 -4.910 5.283) 7.494 1.555 ( 5.041 -1.506 7.491) 9.154 1.863 ( -7.961 5.138 -6.491) 11.486 2.127 ( -2.626 5.459 0.543) 6.081 2.197 ( 7.018 4.435 -3.906) 9.175 2.635 ( 8.921 0.205 0.117) 8.924 2.735 ( -0.550 -1.175 0.430) 1.367 3.004 ( 0.379 0.303 -0.020) 0.486 3.033 ( -2.471 -7.932 0.276) 8.313 3.733 ( -6.481 7.203 0.038) 9.689 4.313 ( 1.587 -8.129 -0.092) 8.283 8.024 ( -0.314 3.632 -0.367) 3.664 8.768 ( 6.640 7.632 -0.226) 10.118 9.263 ( -5.768 -9.450 -0.113) 11.072 10.534 ( -0.136 -0.985 0.301) 1.039 12.200 ( 1.964 8.202 -0.238) 8.437 12.703 ( -1.743 -7.004 -0.059) 7.218 ======================= Grid point 294 (65/110) ======================= q-point: (-0.55 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -5.943 6.854 3.378) 9.680 1.246 ( -7.654 -5.540 3.348) 10.024 1.706 ( -15.007 7.389 -7.574) 18.363 1.748 ( 11.122 -0.395 7.201) 13.255 2.112 ( -2.859 0.938 -1.734) 3.473 2.315 ( 1.681 1.689 -2.290) 3.305 2.634 ( -4.846 -8.246 0.111) 9.565 2.739 ( 1.852 -0.201 0.390) 1.903 3.011 ( -3.610 0.603 -0.055) 3.660 3.028 ( 11.711 -2.656 0.311) 12.013 3.736 ( -2.735 9.213 0.037) 9.611 4.313 ( 6.187 -5.464 -0.091) 8.255 8.025 ( -2.910 2.065 -0.357) 3.586 8.782 ( -8.889 -2.067 -0.243) 9.129 9.256 ( 10.724 0.365 -0.109) 10.731 10.533 ( 0.828 -0.368 0.302) 0.955 12.207 ( -7.606 2.412 -0.241) 7.983 12.695 ( 6.298 -1.992 -0.056) 6.606 ======================= Grid point 295 (66/110) ======================= q-point: (-0.45 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -7.715 11.352 8.453) 16.120 1.158 ( 1.737 -1.505 -1.893) 2.978 1.497 ( -19.566 12.165 -9.927) 25.087 1.917 ( 8.884 -2.667 4.915) 10.497 2.042 ( -4.266 -2.003 -3.350) 5.782 2.244 ( -5.639 -7.429 1.103) 9.392 2.549 ( 1.383 -1.185 0.052) 1.822 2.759 ( 0.757 -0.041 0.305) 0.817 2.834 ( -12.631 -0.454 0.060) 12.639 3.297 ( 16.388 -0.532 0.332) 16.400 3.797 ( 1.109 4.535 0.003) 4.668 4.410 ( 8.662 -1.538 -0.044) 8.798 7.969 ( -4.816 0.619 -0.398) 4.872 8.548 ( -13.113 -3.204 0.352) 13.503 9.512 ( 15.479 1.854 -0.316) 15.593 10.554 ( 1.629 0.067 0.213) 1.645 12.037 ( -11.576 -0.717 -0.902) 11.634 12.830 ( 8.633 0.761 0.360) 8.674 ======================= Grid point 303 (67/110) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -2.512 7.048 2.861) 8.010 1.203 ( 14.550 -3.042 9.059) 17.408 1.648 ( -10.733 -7.404 6.566) 14.598 1.917 ( 11.064 6.444 -8.178) 15.192 2.108 ( 1.936 2.735 -4.087) 5.285 2.279 ( -1.460 9.870 0.392) 9.985 2.535 ( 1.022 0.376 -0.082) 1.092 2.736 ( -0.820 -1.196 0.332) 1.488 2.994 ( -8.701 -14.558 0.130) 16.961 3.026 ( 4.060 6.722 -0.041) 7.853 3.846 ( 1.970 3.676 0.013) 4.171 4.241 ( -4.648 -8.160 -0.027) 9.391 8.048 ( 1.757 3.069 -0.669) 3.599 8.749 ( 5.613 10.704 0.059) 12.086 9.266 ( -6.643 -12.002 -0.374) 13.723 10.529 ( -0.522 -0.967 0.454) 1.189 12.230 ( 5.229 9.594 -0.386) 10.933 12.677 ( -4.415 -8.290 0.143) 9.394 ======================= Grid point 304 (68/110) ======================= q-point: ( 0.36 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -3.757 10.676 5.922) 12.774 1.331 ( -7.788 -6.762 7.466) 12.733 1.467 ( 11.658 -5.525 9.692) 16.136 2.012 ( -6.598 7.507 -7.337) 12.398 2.138 ( 1.086 -2.046 -4.828) 5.355 2.381 ( -3.664 10.844 -0.848) 11.477 2.625 ( 1.372 -3.639 0.193) 3.894 2.664 ( 3.556 -5.956 0.131) 6.938 2.793 ( 2.914 -4.944 0.064) 5.739 3.100 ( -1.173 2.026 -0.083) 2.343 3.903 ( -5.027 8.827 0.005) 10.158 4.136 ( 5.061 -8.838 -0.026) 10.184 8.080 ( -0.933 1.619 -0.760) 2.018 8.906 ( -2.956 5.723 -0.245) 6.446 9.094 ( 3.605 -6.717 -0.236) 7.627 10.519 ( 0.216 -0.390 0.560) 0.716 12.362 ( -3.980 7.243 -0.082) 8.265 12.558 ( 3.699 -6.784 -0.034) 7.726 ======================= Grid point 399 (69/110) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.000 -0.000 12.793) 12.793 1.043 ( -0.000 -0.000 12.793) 12.793 1.167 ( -0.000 0.000 14.726) 14.726 1.675 ( 0.000 0.000 -5.820) 5.820 1.675 ( 0.000 -0.000 -5.820) 5.820 2.022 ( 0.000 0.000 -8.358) 8.358 2.150 ( 0.000 -0.000 -0.042) 0.042 2.821 ( 0.000 0.000 -0.492) 0.492 2.821 ( 0.000 0.000 -0.492) 0.492 4.018 ( 0.000 0.000 -0.161) 0.161 4.018 ( 0.000 0.000 -0.161) 0.161 5.024 ( 0.000 0.000 -0.227) 0.227 7.651 ( 0.000 -0.000 -0.223) 0.223 7.651 ( 0.000 0.000 -0.223) 0.223 10.677 ( 0.000 -0.000 0.144) 0.144 10.677 ( 0.000 0.000 0.144) 0.144 11.000 ( -0.000 -0.000 0.146) 0.146 13.388 ( -0.000 0.000 -0.006) 0.006 ======================= Grid point 400 (70/110) ======================= q-point: ( 0.09 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -8.618 -4.976 16.417) 19.198 1.201 ( 5.997 3.462 5.724) 8.984 1.274 ( 6.604 3.813 7.932) 11.004 1.611 ( -1.712 -0.989 -3.350) 3.890 1.784 ( 2.786 1.609 -5.390) 6.277 1.945 ( -3.000 -1.732 -3.681) 5.055 2.173 ( 2.068 1.194 -0.057) 2.388 2.808 ( -0.690 -0.398 -0.046) 0.798 2.817 ( -0.909 -0.525 -0.986) 1.440 3.979 ( -3.198 -1.846 -0.050) 3.693 4.004 ( -1.360 -0.785 -0.438) 1.630 4.963 ( -4.759 -2.748 0.027) 5.495 7.668 ( 1.652 0.954 -0.094) 1.910 7.739 ( 6.718 3.879 -0.097) 7.758 10.546 ( -9.660 -5.577 -0.253) 11.157 10.669 ( -0.728 -0.421 0.045) 0.842 11.133 ( 9.688 5.593 -0.440) 11.195 13.337 ( -3.979 -2.297 0.582) 4.632 ======================= Grid point 401 (71/110) ======================= q-point: ( 0.18 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 5.839 3.371 4.337) 8.016 1.274 ( -0.314 -0.181 -7.001) 7.011 1.418 ( 3.332 1.924 -3.218) 5.016 1.628 ( 3.540 2.044 4.784) 6.292 1.717 ( -2.188 -1.263 3.251) 4.117 2.037 ( 7.203 4.159 -0.753) 8.351 2.250 ( 4.675 2.699 -0.084) 5.399 2.771 ( -3.204 -1.850 -0.928) 3.814 2.791 ( -0.724 -0.418 0.425) 0.938 3.873 ( -5.871 -3.390 0.107) 6.780 3.949 ( -3.579 -2.067 -0.579) 4.174 4.825 ( -6.840 -3.949 0.056) 7.898 7.725 ( 3.197 1.846 0.044) 3.692 7.932 ( 9.635 5.563 0.735) 11.150 10.275 ( -13.239 -7.643 -0.171) 15.288 10.644 ( -1.368 -0.790 -0.069) 1.581 11.389 ( 11.726 6.770 -1.315) 13.603 13.223 ( -5.646 -3.259 0.779) 6.565 ======================= Grid point 402 (72/110) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 14.515 8.380 -8.220) 18.668 1.208 ( -4.595 -2.653 -12.679) 13.744 1.355 ( -5.809 -3.354 -9.321) 11.483 1.741 ( 5.251 3.032 6.835) 9.137 1.817 ( 7.927 4.577 8.025) 12.173 2.207 ( 6.955 4.016 0.834) 8.074 2.393 ( 7.595 4.385 -0.015) 8.770 2.671 ( -4.853 -2.802 -0.083) 5.604 2.777 ( -0.493 -0.284 0.787) 0.971 3.714 ( -7.753 -4.476 0.313) 8.958 3.831 ( -6.721 -3.880 -0.295) 7.766 4.663 ( -6.764 -3.905 -0.049) 7.810 7.810 ( 3.965 2.289 0.172) 4.581 8.177 ( 11.524 6.653 1.055) 13.348 9.954 ( -14.173 -8.183 -0.091) 16.365 10.609 ( -1.641 -0.947 -0.146) 1.900 11.658 ( 11.336 6.545 -1.162) 13.141 13.081 ( -6.574 -3.795 0.356) 7.599 ======================= Grid point 403 (73/110) ======================= q-point: ( 0.36 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -5.686 -3.283 -12.721) 14.315 1.149 ( -5.678 -3.278 -11.152) 12.936 1.434 ( 13.828 7.983 -7.202) 17.516 1.847 ( 3.737 2.157 5.074) 6.661 1.981 ( 5.375 3.103 5.105) 8.037 2.272 ( -3.777 -2.181 2.680) 5.119 2.588 ( 8.751 5.052 -0.005) 10.104 2.647 ( 5.653 3.264 0.120) 6.528 2.771 ( 0.138 0.080 0.942) 0.955 3.525 ( -8.285 -4.783 0.551) 9.582 3.639 ( -9.653 -5.573 -0.020) 11.147 4.529 ( -4.601 -2.656 -0.156) 5.315 7.898 ( 3.376 1.949 0.268) 3.908 8.456 ( 12.288 7.095 0.741) 14.209 9.632 ( -13.401 -7.737 -0.118) 15.475 10.573 ( -1.383 -0.798 -0.160) 1.604 11.904 ( 9.666 5.581 -0.515) 11.173 12.925 ( -6.768 -3.907 -0.137) 7.816 ======================= Grid point 404 (74/110) ======================= q-point: ( 0.45 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -5.647 -3.261 -10.202) 12.108 1.011 ( -5.440 -3.141 -8.310) 10.418 1.672 ( 2.015 1.163 -2.092) 3.129 1.914 ( 2.088 1.206 3.150) 3.967 2.036 ( 0.577 0.333 5.211) 5.254 2.170 ( -0.217 -0.125 -1.899) 1.915 2.734 ( 2.088 1.206 0.347) 2.436 2.809 ( 3.578 2.066 0.212) 4.137 2.850 ( 8.108 4.681 0.131) 9.364 3.360 ( -4.807 -2.775 0.768) 5.603 3.420 ( -7.531 -4.348 -0.118) 8.697 4.457 ( -1.577 -0.910 -0.190) 1.830 7.955 ( 1.385 0.800 0.295) 1.626 8.714 ( 8.491 4.902 -0.020) 9.804 9.363 ( -8.430 -4.867 0.076) 9.735 10.549 ( -0.587 -0.339 -0.124) 0.688 12.082 ( 4.878 2.816 -0.022) 5.632 12.791 ( -3.986 -2.301 -0.390) 4.619 ======================= Grid point 405 (75/110) ======================= q-point: (-0.45 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -4.732 -2.732 -5.428) 7.702 0.907 ( -3.634 -2.098 -4.756) 6.343 1.478 ( -13.562 -7.830 5.790) 16.696 1.946 ( 0.681 0.393 1.427) 1.629 2.118 ( 2.838 1.639 1.505) 3.607 2.246 ( 6.133 3.541 -4.517) 8.399 2.734 ( -2.271 -1.311 0.303) 2.640 2.820 ( -2.461 -1.421 -0.193) 2.848 2.853 ( -7.957 -4.594 0.016) 9.188 3.365 ( 5.229 3.019 0.546) 6.063 3.423 ( 7.724 4.460 -0.252) 8.923 4.456 ( 1.531 0.884 -0.163) 1.775 7.957 ( -1.222 -0.706 0.218) 1.428 8.733 ( -7.272 -4.198 -0.794) 8.434 9.355 ( 8.096 4.674 0.414) 9.357 10.547 ( 0.458 0.264 -0.062) 0.532 12.089 ( -4.384 -2.531 -0.326) 5.073 12.781 ( 3.275 1.891 0.022) 3.782 ======================= Grid point 406 (76/110) ======================= q-point: (-0.36 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -2.576 -1.487 1.493) 3.328 0.813 ( -5.265 -3.040 2.162) 6.453 1.216 ( -6.584 -3.801 2.122) 7.893 1.946 ( -0.631 -0.364 -0.231) 0.764 2.126 ( -1.689 -0.975 -1.856) 2.693 2.354 ( -0.486 -0.281 -0.810) 0.985 2.592 ( -8.433 -4.869 -0.157) 9.739 2.649 ( -5.473 -3.160 0.052) 6.320 2.798 ( 0.253 0.146 -0.183) 0.345 3.537 ( 8.400 4.850 0.083) 9.700 3.641 ( 9.334 5.389 -0.075) 10.778 4.528 ( 4.601 2.656 -0.108) 5.314 7.903 ( -3.242 -1.872 0.049) 3.744 8.489 ( -12.079 -6.974 -0.617) 13.961 9.626 ( 13.684 7.900 0.111) 15.801 10.568 ( 1.287 0.743 0.009) 1.487 11.914 ( -9.820 -5.669 -0.951) 11.379 12.907 ( 6.797 3.924 0.578) 7.869 ======================= Grid point 407 (77/110) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -0.718 -0.414 7.880) 7.923 0.721 ( 0.715 0.413 9.147) 9.184 1.193 ( 3.161 1.825 -4.443) 5.750 1.915 ( -2.078 -1.200 -1.996) 3.122 2.048 ( -4.883 -2.819 -3.661) 6.722 2.176 ( -11.292 -6.519 2.897) 13.357 2.399 ( -7.714 -4.454 -0.264) 8.911 2.666 ( 3.675 2.122 0.239) 4.251 2.809 ( 0.583 0.337 -0.561) 0.876 3.726 ( 7.677 4.433 -0.173) 8.867 3.823 ( 6.352 3.667 0.072) 7.335 4.662 ( 6.715 3.877 0.025) 7.754 7.818 ( -3.903 -2.253 -0.145) 4.509 8.209 ( -11.830 -6.830 -0.301) 13.664 9.954 ( 14.331 8.274 -0.080) 16.548 10.603 ( 1.610 0.930 0.085) 1.861 11.663 ( -11.586 -6.689 -1.371) 13.448 13.069 ( 6.864 3.963 0.895) 7.976 ======================= Grid point 408 (78/110) ======================= q-point: (-0.18 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 3.845 2.220 14.440) 15.107 0.810 ( 7.479 4.318 12.589) 15.267 1.298 ( 4.428 2.556 -10.094) 11.315 1.850 ( -3.520 -2.032 -3.877) 5.617 1.910 ( -9.730 -5.618 5.572) 12.542 1.937 ( -4.888 -2.822 -3.273) 6.524 2.252 ( -4.849 -2.800 -0.157) 5.602 2.746 ( 2.935 1.694 0.268) 3.400 2.821 ( 0.396 0.229 -0.802) 0.923 3.882 ( 5.701 3.291 -0.260) 6.588 3.938 ( 3.661 2.114 -0.026) 4.228 4.823 ( 6.831 3.944 0.194) 7.890 7.733 ( -3.255 -1.879 -0.278) 3.768 7.951 ( -10.388 -5.998 -0.183) 11.997 10.277 ( 13.265 7.659 -0.224) 15.319 10.639 ( 1.420 0.820 0.153) 1.647 11.390 ( -11.809 -6.818 -1.343) 13.702 13.218 ( 5.920 3.418 1.034) 6.913 ======================= Grid point 409 (79/110) ======================= q-point: (-0.09 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 5.928 3.423 15.558) 16.997 0.984 ( 6.507 3.757 16.811) 18.414 1.311 ( -4.596 -2.653 -3.476) 6.344 1.700 ( -6.158 -3.555 0.656) 7.141 1.761 ( -3.935 -2.272 -5.359) 7.026 1.944 ( 4.364 2.519 -4.672) 6.871 2.173 ( -2.074 -1.197 -0.056) 2.395 2.798 ( 1.612 0.931 -0.149) 1.867 2.826 ( 0.002 0.001 -0.776) 0.776 3.984 ( 3.002 1.733 -0.238) 3.474 3.998 ( 1.673 0.966 -0.157) 1.938 4.962 ( 4.862 2.807 0.099) 5.615 7.673 ( -1.834 -1.059 -0.300) 2.139 7.741 ( -7.257 -4.190 -0.259) 8.384 10.548 ( 9.650 5.572 -0.313) 11.148 10.666 ( 0.853 0.493 0.181) 1.002 11.134 ( -9.693 -5.596 -0.447) 11.201 13.336 ( 4.101 2.368 0.632) 4.778 ======================= Grid point 411 (80/110) ======================= q-point: ( 0.09 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -1.878 -2.783 11.134) 11.629 1.130 ( 16.348 -6.695 12.686) 21.748 1.311 ( -2.061 -2.688 -10.777) 11.297 1.736 ( -5.045 6.937 -3.702) 9.342 1.797 ( -2.323 5.492 3.843) 7.094 1.960 ( 5.347 3.077 -1.722) 6.405 2.227 ( 2.532 4.450 -0.102) 5.121 2.770 ( -0.669 -2.850 -0.044) 2.928 2.815 ( -1.156 -0.158 -0.648) 1.335 3.907 ( -3.462 -5.453 -0.070) 6.460 3.969 ( -1.053 -2.603 -0.366) 2.832 4.865 ( -3.717 -6.655 0.153) 7.624 7.712 ( 1.465 3.173 -0.209) 3.501 7.879 ( 4.825 9.590 0.219) 10.738 10.356 ( -7.367 -12.605 -0.253) 14.602 10.650 ( -0.533 -1.359 0.071) 1.461 11.317 ( 6.677 11.606 -1.189) 13.442 13.255 ( -2.991 -5.543 0.911) 6.364 ======================= Grid point 412 (81/110) ======================= q-point: ( 0.18 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 12.736 5.485 -3.855) 14.392 1.209 ( -2.670 -6.978 -11.086) 13.369 1.364 ( 13.596 -1.260 6.857) 15.279 1.639 ( -6.523 1.491 -4.384) 7.999 1.893 ( -0.117 11.957 5.816) 13.297 2.098 ( 6.947 1.425 0.224) 7.095 2.359 ( 5.261 8.519 -0.021) 10.013 2.707 ( -2.898 -3.959 -0.074) 4.906 2.790 ( -1.270 -0.135 0.203) 1.294 3.759 ( -5.681 -7.986 0.118) 9.801 3.903 ( -3.837 -2.329 -0.315) 4.500 4.715 ( -5.355 -6.828 0.048) 8.678 7.785 ( 2.679 3.918 -0.085) 4.747 8.087 ( 7.898 9.631 0.857) 12.485 10.069 ( -10.648 -12.387 -0.138) 16.335 10.621 ( -1.117 -1.469 -0.038) 1.846 11.566 ( 8.779 10.420 -1.348) 13.692 13.131 ( -4.634 -5.786 0.644) 7.441 ======================= Grid point 413 (82/110) ======================= q-point: ( 0.27 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.761 -5.106 -10.548) 11.744 1.237 ( 13.104 7.671 -7.585) 16.974 1.432 ( -10.172 8.489 -9.158) 16.106 1.686 ( 12.659 -3.171 7.481) 15.043 1.996 ( 0.269 7.878 3.477) 8.615 2.212 ( 5.786 -2.825 2.013) 6.746 2.547 ( 2.695 6.714 0.318) 7.241 2.631 ( 1.228 2.225 0.093) 2.542 2.772 ( -0.452 -0.259 0.694) 0.868 3.555 ( -6.809 -10.915 0.322) 12.868 3.787 ( -7.768 -0.697 -0.030) 7.799 4.559 ( -4.392 -6.435 -0.066) 7.791 7.875 ( 2.820 3.990 0.034) 4.886 8.340 ( 10.122 9.315 0.870) 13.783 9.754 ( -11.530 -11.445 -0.164) 16.247 10.585 ( -1.259 -1.317 -0.072) 1.824 11.818 ( 8.656 9.179 -0.853) 12.646 12.982 ( -5.581 -6.025 0.163) 8.214 ======================= Grid point 414 (83/110) ======================= q-point: ( 0.36 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -3.344 -2.263 -5.713) 6.996 1.285 ( -14.140 9.976 -10.738) 20.365 1.570 ( 12.364 4.978 -4.619) 14.106 1.852 ( 6.362 -0.341 4.847) 8.005 2.057 ( -0.191 3.560 2.454) 4.329 2.178 ( -2.800 -5.247 1.769) 6.205 2.628 ( 8.543 0.637 0.063) 8.567 2.757 ( 0.596 0.364 0.584) 0.910 2.834 ( 5.767 9.790 0.174) 11.363 3.317 ( -5.774 -13.420 0.435) 14.616 3.633 ( -10.502 2.958 0.138) 10.911 4.448 ( -1.307 -5.461 -0.145) 5.617 7.951 ( 1.497 3.202 0.115) 3.536 8.610 ( 10.244 7.988 0.402) 12.997 9.455 ( -10.091 -9.629 -0.156) 13.949 10.555 ( -0.818 -0.889 -0.046) 1.209 12.036 ( 6.242 7.494 -0.222) 9.756 12.828 ( -4.844 -5.677 -0.241) 7.466 ======================= Grid point 415 (84/110) ======================= q-point: ( 0.45 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -3.823 3.662 0.069) 5.294 1.138 ( -13.757 9.566 -9.384) 19.205 1.626 ( -9.650 -4.494 2.878) 11.027 1.910 ( 4.943 -0.796 4.407) 6.670 2.077 ( 0.975 1.550 1.054) 2.113 2.184 ( 4.605 2.248 -4.441) 6.781 2.740 ( 0.253 -0.475 0.400) 0.671 2.777 ( 2.671 -3.693 -0.056) 4.558 2.964 ( -2.180 4.056 -0.028) 4.605 3.160 ( 5.681 -9.518 0.382) 11.091 3.540 ( -5.164 9.349 0.090) 10.681 4.409 ( 2.194 -3.869 -0.143) 4.450 7.982 ( -0.933 1.759 0.111) 1.994 8.783 ( 0.213 1.519 -0.462) 1.602 9.281 ( 1.073 -2.849 0.235) 3.054 10.543 ( 0.090 -0.280 0.006) 0.294 12.144 ( -1.423 3.241 -0.069) 3.540 12.740 ( 0.921 -2.586 -0.221) 2.754 ======================= Grid point 417 (85/110) ======================= q-point: (-0.45 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -5.341 9.261 6.773) 12.656 1.008 ( -12.340 9.354 -7.939) 17.401 1.333 ( -13.290 -6.113 4.528) 15.313 1.965 ( -0.115 1.762 0.967) 2.013 2.092 ( 2.148 -4.448 -0.673) 4.985 2.303 ( 4.322 0.728 -2.869) 5.238 2.629 ( -4.708 -7.109 0.003) 8.527 2.766 ( -0.966 -0.513 0.161) 1.105 2.842 ( -10.222 -0.154 -0.111) 10.223 3.324 ( 14.778 -1.775 0.182) 14.886 3.637 ( 2.725 10.521 -0.060) 10.868 4.447 ( 5.369 -1.602 -0.104) 5.604 7.954 ( -3.364 0.281 0.008) 3.376 8.634 ( -11.380 -5.085 -0.586) 12.478 9.447 ( 13.488 4.100 0.156) 14.099 10.553 ( 1.060 0.270 0.050) 1.095 12.046 ( -9.473 -1.752 -0.617) 9.653 12.814 ( 7.009 1.462 0.317) 7.167 ======================= Grid point 418 (86/110) ======================= q-point: (-0.36 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -12.257 5.231 0.883) 13.356 0.905 ( -8.150 15.148 6.038) 18.230 1.169 ( -0.642 -0.618 -0.328) 0.950 1.935 ( -2.854 -2.876 -3.430) 5.308 2.066 ( -0.390 -3.270 -0.806) 3.390 2.244 ( -5.639 -8.080 0.850) 9.890 2.555 ( -7.798 0.726 0.034) 7.832 2.633 ( -2.090 -0.006 0.021) 2.090 2.795 ( 0.909 -0.448 -0.248) 1.044 3.562 ( 12.939 0.124 0.041) 12.939 3.788 ( 4.141 6.323 -0.049) 7.559 4.558 ( 7.759 0.615 -0.028) 7.783 7.879 ( -4.714 -0.608 -0.145) 4.755 8.366 ( -12.893 -4.990 -0.204) 13.826 9.752 ( 15.871 4.408 -0.069) 16.472 10.582 ( 1.673 0.546 0.078) 1.762 11.824 ( -12.429 -3.189 -1.127) 12.881 12.970 ( 8.048 2.289 0.674) 8.395 ======================= Grid point 419 (87/110) ======================= q-point: (-0.27 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -5.668 4.072 2.343) 7.362 0.982 ( -2.875 18.123 10.297) 21.041 1.225 ( 4.731 1.300 -5.264) 7.197 1.825 ( -1.738 -8.639 -6.002) 10.662 2.011 ( -6.022 -1.739 1.127) 6.369 2.038 ( -7.763 -3.777 2.180) 8.904 2.361 ( -10.046 -0.506 -0.098) 10.059 2.699 ( 4.174 1.124 0.281) 4.332 2.808 ( 0.938 -0.525 -0.478) 1.176 3.764 ( 9.817 0.483 -0.053) 9.829 3.900 ( 3.668 2.522 -0.127) 4.453 4.714 ( 8.535 1.307 0.100) 8.636 7.789 ( -4.637 -0.735 -0.251) 4.701 8.103 ( -12.339 -3.415 0.169) 12.804 10.070 ( 16.119 3.001 -0.153) 16.397 10.618 ( 1.777 0.504 0.090) 1.849 11.568 ( -13.512 -2.557 -1.417) 13.825 13.126 ( 7.425 1.636 0.881) 7.654 ======================= Grid point 424 (88/110) ======================= q-point: ( 0.18 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 10.982 6.767 -4.839) 13.777 1.112 ( 3.702 -0.827 -5.983) 7.084 1.329 ( 18.643 -2.131 10.137) 21.328 1.751 ( -10.381 8.561 -8.017) 15.663 2.076 ( 1.438 2.056 1.506) 2.926 2.114 ( 0.640 4.683 2.151) 5.193 2.564 ( 4.732 8.558 0.308) 9.785 2.634 ( -0.320 -0.435 0.109) 0.551 2.783 ( -1.138 -0.596 0.100) 1.289 3.561 ( -6.925 -11.627 0.157) 13.534 3.855 ( -1.524 -2.610 -0.086) 3.023 4.563 ( -4.600 -8.014 0.024) 9.241 7.873 ( 2.552 4.682 -0.260) 5.339 8.305 ( 5.975 11.851 0.523) 13.282 9.797 ( -8.248 -14.392 -0.193) 16.589 10.589 ( -0.837 -1.672 0.071) 1.872 11.790 ( 6.528 11.648 -1.089) 13.397 12.997 ( -3.940 -7.503 0.505) 8.489 ======================= Grid point 425 (89/110) ======================= q-point: ( 0.27 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -3.314 4.501 -0.945) 5.669 1.369 ( 15.432 4.112 -1.570) 16.047 1.634 ( -12.976 10.348 -7.546) 18.232 1.657 ( 16.206 1.173 2.660) 16.465 2.095 ( 0.311 -1.826 -0.182) 1.861 2.155 ( -0.273 2.384 3.206) 4.004 2.549 ( 0.439 -1.434 0.075) 1.501 2.760 ( -0.686 -0.508 0.349) 0.922 2.831 ( 6.616 11.270 0.100) 13.069 3.299 ( -7.908 -14.258 0.276) 16.306 3.794 ( -4.649 1.425 0.049) 4.863 4.410 ( -3.028 -8.263 -0.044) 8.801 7.961 ( 1.993 4.332 -0.256) 4.775 8.540 ( 7.978 10.431 0.469) 13.141 9.509 ( -8.891 -12.683 -0.283) 15.491 10.559 ( -0.807 -1.275 0.127) 1.514 12.016 ( 6.427 10.385 -0.526) 12.224 12.844 ( -4.702 -7.726 0.107) 9.045 ======================= Grid point 426 (90/110) ======================= q-point: ( 0.36 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -3.786 9.759 3.812) 11.140 1.473 ( -13.050 5.980 -3.907) 14.877 1.643 ( 8.840 3.967 -0.530) 9.703 1.819 ( 0.348 -3.090 4.301) 5.307 2.080 ( 1.971 -2.394 -4.328) 5.325 2.173 ( -0.969 6.807 0.831) 6.926 2.637 ( 9.013 0.237 0.071) 9.016 2.743 ( -0.584 -1.418 0.327) 1.568 3.004 ( 0.951 1.965 0.078) 2.184 3.037 ( -2.925 -9.925 0.134) 10.348 3.734 ( -6.469 7.136 0.078) 9.632 4.312 ( 1.531 -8.047 -0.077) 8.191 8.018 ( -0.038 3.201 -0.243) 3.210 8.766 ( 6.053 7.426 0.031) 9.580 9.260 ( -5.351 -9.512 -0.189) 10.915 10.539 ( -0.240 -0.693 0.201) 0.760 12.197 ( 2.275 8.371 -0.073) 8.675 12.701 ( -2.023 -6.946 -0.156) 7.237 ======================= Grid point 427 (91/110) ======================= q-point: (-0.55 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -4.160 13.243 7.248) 15.659 1.293 ( -11.971 2.283 0.417) 12.194 1.580 ( -15.895 3.360 -3.135) 16.547 1.887 ( 9.904 -2.260 6.361) 11.986 2.053 ( -2.434 -2.748 -4.389) 5.721 2.261 ( 2.027 3.955 -3.110) 5.424 2.636 ( -4.861 -8.125 0.101) 9.469 2.745 ( 1.881 -0.259 0.229) 1.913 3.009 ( -4.109 0.666 -0.138) 4.165 3.034 ( 12.306 -2.981 0.263) 12.665 3.737 ( -2.760 9.170 -0.011) 9.577 4.311 ( 6.162 -5.367 -0.051) 8.172 8.018 ( -2.687 1.621 -0.260) 3.149 8.776 ( -8.729 -1.615 -0.368) 8.885 9.255 ( 10.663 -0.066 0.022) 10.663 10.538 ( 0.654 -0.133 0.225) 0.705 12.202 ( -8.056 2.218 -0.263) 8.360 12.695 ( 6.583 -1.716 0.076) 6.803 ======================= Grid point 428 (92/110) ======================= q-point: (-0.45 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -9.708 5.165 8.409) 13.844 1.140 ( -4.469 4.751 -1.500) 6.693 1.358 ( -16.081 12.931 -1.806) 20.714 1.925 ( -1.809 -11.398 -5.453) 12.764 2.026 ( 2.825 3.330 2.923) 5.255 2.246 ( -3.080 -5.319 -0.879) 6.209 2.550 ( 1.621 -1.126 0.011) 1.973 2.764 ( 0.677 -0.041 0.151) 0.694 2.835 ( -12.593 -0.396 -0.024) 12.599 3.302 ( 16.399 -0.540 0.163) 16.409 3.797 ( 1.062 4.537 -0.038) 4.660 4.410 ( 8.682 -1.463 -0.020) 8.805 7.962 ( -4.682 0.327 -0.294) 4.702 8.551 ( -12.785 -2.705 0.011) 13.068 9.507 ( 15.511 1.637 -0.171) 15.598 10.558 ( 1.457 0.165 0.174) 1.476 12.020 ( -12.213 -0.770 -0.705) 12.257 12.837 ( 8.968 0.781 0.365) 9.010 ======================= Grid point 436 (93/110) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -1.873 10.635 4.580) 11.729 1.384 ( 14.668 -1.170 8.699) 17.094 1.733 ( 9.778 4.138 -2.095) 10.822 1.773 ( -8.402 2.145 -2.328) 8.978 2.025 ( 0.158 -1.453 -3.944) 4.206 2.278 ( 0.325 7.758 -0.302) 7.771 2.533 ( 0.942 0.584 -0.047) 1.109 2.741 ( -0.779 -1.224 0.234) 1.470 2.996 ( -8.900 -14.976 0.110) 17.421 3.025 ( 4.101 6.801 -0.060) 7.942 3.846 ( 2.000 3.650 0.013) 4.162 4.241 ( -4.658 -8.145 -0.019) 9.383 8.036 ( 1.660 2.907 -0.464) 3.380 8.750 ( 5.568 10.327 0.036) 11.732 9.259 ( -6.678 -11.922 -0.269) 13.668 10.537 ( -0.432 -0.791 0.319) 0.956 12.223 ( 5.517 9.927 -0.268) 11.361 12.679 ( -4.598 -8.409 0.097) 9.585 ======================= Grid point 437 (94/110) ======================= q-point: ( 0.36 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -2.629 10.843 5.813) 12.580 1.481 ( -9.068 -1.686 8.135) 12.298 1.656 ( 10.034 -5.248 9.346) 14.683 1.855 ( -7.190 7.480 -8.407) 13.354 2.019 ( 2.816 -3.932 -7.434) 8.869 2.365 ( -4.878 11.077 -0.663) 12.121 2.629 ( 1.503 -3.516 0.132) 3.826 2.666 ( 3.800 -6.389 0.079) 7.434 2.794 ( 2.866 -4.892 0.054) 5.670 3.099 ( -1.170 2.019 -0.064) 2.334 3.903 ( -5.030 8.797 0.008) 10.133 4.136 ( 5.049 -8.797 -0.017) 10.143 8.067 ( -0.810 1.410 -0.534) 1.712 8.902 ( -3.066 5.727 -0.173) 6.498 9.090 ( 3.728 -6.786 -0.170) 7.745 10.529 ( 0.142 -0.258 0.393) 0.491 12.360 ( -4.047 7.255 -0.058) 8.308 12.558 ( 3.718 -6.706 -0.024) 7.668 ======================= Grid point 532 (95/110) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 -0.000 0.000) 0.000 1.600 ( 0.000 -0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 -0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 -0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( -0.000 -0.000 0.000) 0.000 5.022 ( 0.000 -0.000 0.000) 0.000 7.648 ( 0.000 0.000 0.000) 0.000 7.648 ( 0.000 0.000 0.000) 0.000 10.678 ( 0.000 -0.000 0.000) 0.000 10.678 ( 0.000 0.000 0.000) 0.000 11.001 ( 0.000 0.000 0.000) 0.000 13.388 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 534 (96/110) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -9.394 -5.424 13.468) 17.293 1.147 ( -3.110 -1.795 -9.993) 10.619 1.263 ( 0.079 0.045 -8.572) 8.572 1.646 ( 3.696 2.134 5.701) 7.122 1.741 ( 7.912 4.568 -0.575) 9.154 1.883 ( -1.294 -0.747 -0.763) 1.678 2.173 ( 2.055 1.186 -0.001) 2.372 2.802 ( -1.233 -0.712 -0.518) 1.515 2.813 ( -0.276 -0.159 0.522) 0.612 3.980 ( -3.084 -1.780 0.131) 3.563 3.998 ( -1.572 -0.908 -0.156) 1.822 4.963 ( -4.686 -2.705 -0.027) 5.411 7.669 ( 1.766 1.019 0.145) 2.044 7.738 ( 7.104 4.101 0.031) 8.203 10.545 ( -9.743 -5.625 0.058) 11.250 10.669 ( -0.816 -0.471 -0.096) 0.947 11.129 ( 9.215 5.320 0.009) 10.640 13.342 ( -3.737 -2.158 -0.028) 4.316 ======================= Grid point 536 (97/110) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -6.465 -3.732 5.972) 9.560 1.055 ( -4.541 -2.622 -13.875) 14.833 1.263 ( -1.772 -1.023 -8.161) 8.414 1.751 ( 4.855 2.803 6.297) 8.431 1.833 ( 3.294 1.902 6.539) 7.565 2.001 ( 8.939 5.161 -3.168) 10.797 2.250 ( 4.729 2.730 0.049) 5.461 2.756 ( -2.896 -1.672 -0.686) 3.414 2.804 ( -0.439 -0.253 0.868) 1.005 3.877 ( -5.741 -3.315 0.255) 6.634 3.940 ( -3.569 -2.061 -0.303) 4.132 4.825 ( -6.871 -3.967 -0.065) 7.935 7.728 ( 3.273 1.890 0.227) 3.786 7.943 ( 10.184 5.880 0.509) 11.771 10.274 ( -13.189 -7.615 0.053) 15.230 10.642 ( -1.429 -0.825 -0.156) 1.657 11.376 ( 11.582 6.687 0.026) 13.374 13.229 ( -5.807 -3.353 -0.162) 6.707 ======================= Grid point 538 (98/110) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 4.593 2.652 -7.756) 9.396 0.949 ( -4.415 -2.549 -13.444) 14.378 1.196 ( -2.171 -1.253 -5.319) 5.880 1.853 ( 3.744 2.162 4.535) 6.265 1.954 ( 6.055 3.496 6.058) 9.251 2.210 ( 8.768 5.062 -0.674) 10.147 2.394 ( 7.676 4.432 0.183) 8.866 2.669 ( -4.185 -2.416 -0.139) 4.835 2.794 ( -0.402 -0.232 0.942) 1.050 3.721 ( -7.630 -4.405 0.342) 8.817 3.826 ( -6.464 -3.732 -0.209) 7.467 4.663 ( -6.804 -3.928 -0.039) 7.856 7.814 ( 3.998 2.308 0.224) 4.622 8.197 ( 11.616 6.707 0.893) 13.443 9.953 ( -14.226 -8.213 -0.005) 16.427 10.606 ( -1.652 -0.954 -0.164) 1.915 11.648 ( 11.620 6.709 0.138) 13.418 13.081 ( -6.875 -3.970 -0.359) 7.947 ======================= Grid point 540 (99/110) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -3.064 -1.769 -9.801) 10.420 0.937 ( -1.372 -0.792 -9.781) 9.909 1.299 ( 11.712 6.762 -6.152) 14.857 1.920 ( 2.097 1.210 2.525) 3.498 2.070 ( 3.614 2.086 3.882) 5.699 2.323 ( -2.383 -1.376 2.306) 3.591 2.589 ( 8.614 4.973 0.116) 9.947 2.649 ( 5.619 3.244 0.043) 6.489 2.788 ( 0.017 0.010 0.766) 0.766 3.534 ( -8.209 -4.740 0.338) 9.485 3.639 ( -9.522 -5.498 0.049) 10.995 4.527 ( -4.637 -2.677 -0.030) 5.355 7.902 ( 3.367 1.944 0.156) 3.892 8.473 ( 11.999 6.928 0.943) 13.888 9.629 ( -13.481 -7.783 -0.165) 15.568 10.570 ( -1.348 -0.778 -0.120) 1.561 11.902 ( 10.007 5.777 0.295) 11.558 12.918 ( -6.965 -4.021 -0.488) 8.058 ======================= Grid point 542 (100/110) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -1.071 -0.618 -3.609) 3.815 0.891 ( -1.439 -0.831 -3.173) 3.581 1.594 ( 10.429 6.021 -5.632) 13.294 1.952 ( 0.669 0.386 0.800) 1.113 2.122 ( 0.978 0.565 2.320) 2.581 2.164 ( -7.459 -4.306 2.319) 8.919 2.737 ( 2.495 1.440 -0.005) 2.881 2.815 ( 2.651 1.531 0.304) 3.076 2.852 ( 8.012 4.626 0.080) 9.252 3.369 ( -4.878 -2.816 0.165) 5.635 3.419 ( -7.694 -4.442 0.089) 8.884 4.455 ( -1.561 -0.901 -0.018) 1.802 7.959 ( 1.327 0.766 0.055) 1.534 8.719 ( 7.687 4.438 0.533) 8.892 9.361 ( -8.123 -4.690 -0.228) 9.382 10.547 ( -0.526 -0.303 -0.044) 0.608 12.084 ( 4.810 2.777 0.216) 5.558 12.784 ( -3.769 -2.176 -0.290) 4.361 ======================= Grid point 556 (101/110) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -5.983 -10.363 0.000) 11.966 1.125 ( -1.803 -3.123 -0.000) 3.606 1.286 ( 1.769 3.063 0.000) 3.537 1.659 ( -0.554 -0.960 0.000) 1.108 1.895 ( 4.816 8.343 0.000) 9.633 1.902 ( 2.567 4.445 -0.000) 5.133 2.226 ( 2.542 4.402 0.000) 5.083 2.772 ( -1.388 -2.403 0.000) 2.775 2.807 ( -0.224 -0.388 0.000) 0.448 3.906 ( -3.206 -5.553 0.000) 6.413 3.966 ( -1.380 -2.390 0.000) 2.760 4.866 ( -3.810 -6.600 0.000) 7.621 7.710 ( 1.739 3.012 0.000) 3.478 7.881 ( 5.502 9.530 0.000) 11.005 10.353 ( -7.271 -12.593 0.000) 14.541 10.651 ( -0.736 -1.274 0.000) 1.472 11.306 ( 6.514 11.282 0.000) 13.028 13.264 ( -3.115 -5.395 0.000) 6.230 ======================= Grid point 558 (102/110) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 1.974 -1.213 -3.517) 4.211 1.052 ( -3.238 -0.204 -3.101) 4.488 1.313 ( -6.356 7.089 -9.390) 13.373 1.690 ( 8.933 -4.712 7.360) 12.497 1.980 ( -0.001 7.783 3.166) 8.403 2.086 ( 8.568 2.906 -1.603) 9.188 2.360 ( 5.408 8.619 0.053) 10.175 2.704 ( -2.997 -3.360 -0.221) 4.508 2.797 ( -0.404 -0.495 0.515) 0.821 3.762 ( -5.463 -8.062 0.124) 9.739 3.899 ( -3.851 -2.064 -0.102) 4.370 4.715 ( -5.429 -6.807 -0.027) 8.707 7.785 ( 2.897 3.728 0.124) 4.723 8.100 ( 8.492 9.404 0.431) 12.678 10.068 ( -10.625 -12.428 0.013) 16.351 10.620 ( -1.246 -1.370 -0.090) 1.855 11.553 ( 8.927 10.472 0.046) 13.761 13.136 ( -4.981 -5.802 -0.156) 7.648 ======================= Grid point 560 (103/110) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.421 4.619 -5.453) 7.159 1.082 ( 2.178 9.038 -8.514) 12.606 1.247 ( -5.358 6.624 -8.315) 11.905 1.833 ( 9.504 -1.996 6.835) 11.876 2.044 ( 0.863 3.493 1.663) 3.964 2.242 ( 7.527 -1.097 0.938) 7.664 2.553 ( 2.898 7.100 0.236) 7.673 2.632 ( 1.033 1.877 0.062) 2.143 2.786 ( -0.128 -0.600 0.648) 0.892 3.560 ( -6.632 -10.983 0.202) 12.831 3.787 ( -7.603 -0.528 0.030) 7.622 4.558 ( -4.467 -6.424 -0.022) 7.824 7.877 ( 2.978 3.794 0.136) 4.825 8.356 ( 10.260 8.974 0.730) 13.650 9.752 ( -11.592 -11.540 -0.070) 16.357 10.584 ( -1.319 -1.196 -0.106) 1.784 11.811 ( 9.023 9.345 0.183) 12.991 12.980 ( -5.944 -6.026 -0.345) 8.472 ======================= Grid point 562 (104/110) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -2.733 8.408 1.662) 8.996 1.066 ( -12.148 10.974 -11.225) 19.849 1.449 ( 13.606 7.836 -6.911) 17.155 1.940 ( 2.943 1.073 3.423) 4.640 2.081 ( 2.212 -1.447 0.502) 2.691 2.237 ( -4.794 -5.028 3.698) 7.870 2.629 ( 8.512 0.615 0.041) 8.534 2.765 ( 0.850 0.512 0.255) 1.024 2.838 ( 5.429 9.161 0.214) 10.651 3.324 ( -5.747 -13.563 0.181) 14.732 3.635 ( -10.463 2.948 0.143) 10.872 4.446 ( -1.341 -5.433 -0.027) 5.596 7.953 ( 1.592 3.007 0.081) 3.403 8.621 ( 9.920 7.597 0.686) 12.514 9.451 ( -10.044 -9.659 -0.221) 13.937 10.554 ( -0.836 -0.752 -0.067) 1.127 12.037 ( 6.483 7.563 0.273) 9.965 12.822 ( -4.992 -5.577 -0.386) 7.495 ======================= Grid point 564 (105/110) ======================= q-point: ( 0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -4.285 7.422 0.000) 8.571 0.977 ( -8.679 15.033 0.000) 17.359 1.662 ( -0.004 0.007 0.000) 0.008 1.956 ( 0.131 -0.226 0.000) 0.261 2.094 ( 2.035 -3.525 0.000) 4.071 2.125 ( -0.940 1.629 0.000) 1.881 2.744 ( 0.310 -0.537 0.000) 0.620 2.776 ( 2.231 -3.864 0.000) 4.462 2.963 ( -2.289 3.965 0.000) 4.578 3.164 ( 5.556 -9.624 0.000) 11.112 3.541 ( -5.322 9.217 0.000) 10.643 4.407 ( 2.204 -3.818 0.000) 4.408 7.983 ( -0.908 1.573 0.000) 1.817 8.778 ( -0.648 1.122 0.000) 1.296 9.283 ( 1.562 -2.706 0.000) 3.125 10.543 ( 0.090 -0.155 0.000) 0.179 12.143 ( -1.757 3.043 0.000) 3.514 12.738 ( 1.323 -2.292 0.000) 2.646 ======================= Grid point 582 (106/110) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 6.928 11.999 0.000) 13.855 1.050 ( 0.754 1.306 0.000) 1.508 1.498 ( 4.085 7.075 0.000) 8.169 1.611 ( -0.040 -0.069 0.000) 0.080 2.091 ( 1.133 1.962 0.000) 2.265 2.135 ( 2.109 3.652 0.000) 4.217 2.568 ( 5.095 8.825 0.000) 10.190 2.635 ( -0.485 -0.840 0.000) 0.970 2.784 ( -0.483 -0.837 0.000) 0.966 3.562 ( -6.734 -11.663 0.000) 13.467 3.854 ( -1.476 -2.556 0.000) 2.951 4.563 ( -4.636 -8.030 0.000) 9.273 7.871 ( 2.649 4.589 0.000) 5.298 8.310 ( 6.582 11.400 0.000) 13.163 9.795 ( -8.315 -14.403 0.000) 16.631 10.589 ( -0.913 -1.581 0.000) 1.826 11.779 ( 6.795 11.770 0.000) 13.590 13.002 ( -4.310 -7.465 0.000) 8.620 ======================= Grid point 584 (107/110) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -2.777 11.352 4.324) 12.461 1.258 ( 13.211 9.648 -7.373) 17.944 1.459 ( -12.394 12.992 -9.206) 20.178 1.788 ( 13.887 -2.376 8.008) 16.205 2.076 ( -2.503 -1.157 -1.878) 3.336 2.212 ( 2.992 -0.276 2.522) 3.923 2.550 ( 0.242 -1.806 0.025) 1.822 2.764 ( -0.453 -0.567 0.120) 0.736 2.833 ( 6.606 10.956 0.091) 12.794 3.303 ( -7.803 -14.386 0.081) 16.366 3.796 ( -4.530 1.399 0.063) 4.742 4.410 ( -3.086 -8.247 -0.016) 8.806 7.959 ( 2.100 4.160 0.036) 4.660 8.548 ( 8.184 9.999 0.314) 12.925 9.506 ( -8.982 -12.701 -0.083) 15.556 10.560 ( -0.844 -1.137 -0.033) 1.416 12.012 ( 6.775 10.479 0.121) 12.479 12.843 ( -5.044 -7.629 -0.177) 9.147 ======================= Grid point 586 (108/110) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -3.451 11.956 4.324) 13.173 1.340 ( -12.671 15.276 -7.338) 21.160 1.596 ( 9.831 6.329 -3.047) 12.083 1.943 ( 3.144 -1.764 6.492) 7.426 1.994 ( 0.778 -6.768 -4.566) 8.201 2.205 ( -4.017 3.215 2.413) 5.683 2.637 ( 9.231 0.212 -0.024) 9.233 2.747 ( -0.653 -1.648 0.052) 1.773 3.006 ( 1.310 3.194 0.143) 3.455 3.037 ( -3.282 -11.417 -0.082) 11.880 3.736 ( -6.500 7.041 0.062) 9.583 4.311 ( 1.523 -8.002 -0.018) 8.146 8.016 ( 0.063 2.994 0.017) 2.995 8.769 ( 5.694 7.068 0.274) 9.080 9.256 ( -5.146 -9.438 -0.147) 10.750 10.541 ( -0.271 -0.548 -0.017) 0.612 12.198 ( 2.336 8.324 0.133) 8.646 12.697 ( -2.051 -6.763 -0.163) 7.069 ======================= Grid point 606 (109/110) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 4.146 7.182 0.000) 8.293 1.489 ( 7.139 12.366 0.000) 14.278 1.650 ( 1.126 1.950 -0.000) 2.252 1.786 ( 2.817 4.879 0.000) 5.633 1.983 ( -4.143 -7.177 0.000) 8.287 2.274 ( 3.381 5.856 0.000) 6.762 2.533 ( 0.523 0.906 0.000) 1.047 2.744 ( -0.727 -1.259 0.000) 1.453 2.998 ( -8.928 -15.463 0.000) 17.855 3.024 ( 4.112 7.122 0.000) 8.224 3.846 ( 2.079 3.601 0.000) 4.158 4.240 ( -4.689 -8.122 0.000) 9.379 8.032 ( 1.633 2.829 0.000) 3.266 8.751 ( 5.793 10.034 0.000) 11.586 9.256 ( -6.821 -11.814 0.000) 13.641 10.541 ( -0.410 -0.711 0.000) 0.820 12.221 ( 5.766 9.987 0.000) 11.532 12.680 ( -4.830 -8.365 0.000) 9.659 ======================= Grid point 608 (110/110) ======================= q-point: ( 0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -3.903 6.761 0.000) 7.807 1.622 ( -6.510 11.276 0.000) 13.020 1.682 ( -1.173 2.032 0.000) 2.346 1.859 ( 2.628 -4.552 0.000) 5.256 1.861 ( 3.615 -6.262 -0.000) 7.230 2.358 ( -6.148 10.648 0.000) 12.296 2.630 ( 1.891 -3.275 0.000) 3.781 2.666 ( 3.820 -6.617 0.000) 7.640 2.795 ( 2.811 -4.868 0.000) 5.621 3.098 ( -1.165 2.018 0.000) 2.331 3.904 ( -5.061 8.766 0.000) 10.122 4.136 ( 5.062 -8.768 0.000) 10.125 8.062 ( -0.763 1.321 0.000) 1.526 8.900 ( -3.258 5.642 0.000) 6.515 9.088 ( 3.894 -6.745 0.000) 7.789 10.533 ( 0.117 -0.202 0.000) 0.233 12.359 ( -4.162 7.209 0.000) 8.324 12.558 ( 3.821 -6.619 0.000) 7.643 =================== 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 3/17424 10.0 62.684 62.684 67.815 0.000 0.000 0.000 3/17424 20.0 25.898 25.898 21.195 0.000 0.000 0.000 3/17424 30.0 15.594 15.594 11.691 0.000 0.000 0.000 3/17424 40.0 10.957 10.957 7.848 0.000 0.000 0.000 3/17424 50.0 8.422 8.422 5.852 0.000 0.000 0.000 3/17424 60.0 6.854 6.854 4.656 0.000 0.000 0.000 3/17424 70.0 5.795 5.795 3.864 0.000 0.000 0.000 3/17424 80.0 5.034 5.034 3.304 0.000 0.000 0.000 3/17424 90.0 4.460 4.460 2.887 0.000 0.000 0.000 3/17424 100.0 4.011 4.011 2.564 0.000 0.000 0.000 3/17424 110.0 3.649 3.649 2.307 0.000 0.000 0.000 3/17424 120.0 3.351 3.351 2.097 0.000 0.000 0.000 3/17424 130.0 3.100 3.100 1.923 0.000 0.000 0.000 3/17424 140.0 2.886 2.886 1.776 0.000 0.000 0.000 3/17424 150.0 2.701 2.701 1.650 0.000 0.000 0.000 3/17424 160.0 2.540 2.540 1.541 0.000 0.000 0.000 3/17424 170.0 2.397 2.397 1.445 0.000 0.000 0.000 3/17424 180.0 2.269 2.269 1.361 0.000 0.000 0.000 3/17424 190.0 2.155 2.155 1.286 0.000 0.000 0.000 3/17424 200.0 2.052 2.052 1.219 0.000 0.000 0.000 3/17424 210.0 1.959 1.959 1.159 0.000 0.000 0.000 3/17424 220.0 1.874 1.874 1.105 0.000 0.000 0.000 3/17424 230.0 1.796 1.796 1.055 0.000 0.000 0.000 3/17424 240.0 1.724 1.724 1.010 0.000 0.000 0.000 3/17424 250.0 1.657 1.657 0.968 0.000 0.000 0.000 3/17424 260.0 1.596 1.596 0.930 0.000 0.000 0.000 3/17424 270.0 1.539 1.539 0.895 0.000 0.000 0.000 3/17424 280.0 1.486 1.486 0.862 0.000 0.000 0.000 3/17424 290.0 1.437 1.437 0.832 0.000 0.000 0.000 3/17424 300.0 1.390 1.390 0.804 0.000 0.000 0.000 3/17424 310.0 1.347 1.347 0.777 0.000 0.000 0.000 3/17424 320.0 1.306 1.306 0.753 0.000 0.000 0.000 3/17424 330.0 1.268 1.268 0.729 0.000 0.000 0.000 3/17424 340.0 1.232 1.232 0.708 0.000 0.000 0.000 3/17424 350.0 1.197 1.197 0.687 0.000 0.000 0.000 3/17424 360.0 1.165 1.165 0.668 0.000 0.000 0.000 3/17424 370.0 1.134 1.134 0.650 0.000 0.000 0.000 3/17424 380.0 1.105 1.105 0.632 0.000 0.000 0.000 3/17424 390.0 1.078 1.078 0.616 0.000 0.000 0.000 3/17424 400.0 1.051 1.051 0.600 0.000 0.000 0.000 3/17424 410.0 1.026 1.026 0.585 0.000 0.000 0.000 3/17424 420.0 1.002 1.002 0.571 0.000 0.000 0.000 3/17424 430.0 0.979 0.979 0.558 0.000 0.000 0.000 3/17424 440.0 0.958 0.958 0.545 0.000 0.000 0.000 3/17424 450.0 0.937 0.937 0.533 0.000 0.000 0.000 3/17424 460.0 0.917 0.917 0.521 0.000 0.000 0.000 3/17424 470.0 0.898 0.898 0.510 0.000 0.000 0.000 3/17424 480.0 0.879 0.879 0.499 0.000 0.000 0.000 3/17424 490.0 0.862 0.862 0.489 0.000 0.000 0.000 3/17424 500.0 0.845 0.845 0.479 0.000 0.000 0.000 3/17424 510.0 0.828 0.828 0.470 0.000 0.000 0.000 3/17424 520.0 0.813 0.813 0.461 0.000 0.000 0.000 3/17424 530.0 0.798 0.798 0.452 0.000 0.000 0.000 3/17424 540.0 0.783 0.783 0.444 0.000 0.000 0.000 3/17424 550.0 0.769 0.769 0.435 0.000 0.000 0.000 3/17424 560.0 0.756 0.756 0.428 0.000 0.000 0.000 3/17424 570.0 0.742 0.742 0.420 0.000 0.000 0.000 3/17424 580.0 0.730 0.730 0.413 0.000 0.000 0.000 3/17424 590.0 0.718 0.718 0.406 0.000 0.000 0.000 3/17424 600.0 0.706 0.706 0.399 0.000 0.000 0.000 3/17424 610.0 0.694 0.694 0.392 0.000 0.000 0.000 3/17424 620.0 0.683 0.683 0.386 0.000 0.000 0.000 3/17424 630.0 0.673 0.673 0.380 0.000 0.000 0.000 3/17424 640.0 0.662 0.662 0.374 0.000 0.000 0.000 3/17424 650.0 0.652 0.652 0.368 0.000 0.000 0.000 3/17424 660.0 0.642 0.642 0.363 0.000 0.000 0.000 3/17424 670.0 0.633 0.633 0.357 0.000 0.000 0.000 3/17424 680.0 0.624 0.624 0.352 0.000 0.000 0.000 3/17424 690.0 0.615 0.615 0.347 0.000 0.000 0.000 3/17424 700.0 0.606 0.606 0.342 0.000 0.000 0.000 3/17424 710.0 0.598 0.598 0.337 0.000 0.000 0.000 3/17424 720.0 0.589 0.589 0.332 0.000 0.000 0.000 3/17424 730.0 0.581 0.581 0.328 0.000 0.000 0.000 3/17424 740.0 0.574 0.574 0.323 0.000 0.000 0.000 3/17424 750.0 0.566 0.566 0.319 0.000 0.000 0.000 3/17424 760.0 0.559 0.559 0.315 0.000 0.000 0.000 3/17424 770.0 0.551 0.551 0.311 0.000 0.000 0.000 3/17424 780.0 0.544 0.544 0.307 0.000 0.000 0.000 3/17424 790.0 0.538 0.538 0.303 0.000 0.000 0.000 3/17424 800.0 0.531 0.531 0.299 0.000 0.000 0.000 3/17424 810.0 0.524 0.524 0.295 0.000 0.000 0.000 3/17424 820.0 0.518 0.518 0.292 0.000 0.000 0.000 3/17424 830.0 0.512 0.512 0.288 0.000 0.000 0.000 3/17424 840.0 0.506 0.506 0.285 0.000 0.000 0.000 3/17424 850.0 0.500 0.500 0.281 0.000 0.000 0.000 3/17424 860.0 0.494 0.494 0.278 0.000 0.000 0.000 3/17424 870.0 0.489 0.489 0.275 0.000 0.000 0.000 3/17424 880.0 0.483 0.483 0.272 0.000 0.000 0.000 3/17424 890.0 0.478 0.478 0.269 0.000 0.000 0.000 3/17424 900.0 0.472 0.472 0.266 0.000 0.000 0.000 3/17424 910.0 0.467 0.467 0.263 0.000 0.000 0.000 3/17424 920.0 0.462 0.462 0.260 0.000 0.000 0.000 3/17424 930.0 0.457 0.457 0.257 0.000 0.000 0.000 3/17424 940.0 0.452 0.452 0.254 0.000 0.000 0.000 3/17424 950.0 0.448 0.448 0.252 0.000 0.000 0.000 3/17424 960.0 0.443 0.443 0.249 0.000 0.000 0.000 3/17424 970.0 0.438 0.438 0.246 0.000 0.000 0.000 3/17424 980.0 0.434 0.434 0.244 0.000 0.000 0.000 3/17424 990.0 0.430 0.430 0.241 0.000 0.000 0.000 3/17424 1000.0 0.425 0.425 0.239 0.000 0.000 0.000 3/17424 Thermal conductivity related properties were written into "kappa-m11118.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:33:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|