----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:52:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.931786750000000 -6.697581119999999 0.000000000000000 b 2.931786750000000 6.697581119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.747678219999999 Atomic positions (fractional): *1 Bi 0.57573133227464 0.42426866772536 0.75000000000000 208.980 2 Bi 0.42426866772536 0.57573133227464 0.25000000000000 208.980 *3 O 0.26709298594647 0.26709298594647 0.00000000000000 15.999 4 O 0.26709298594647 0.26709298594647 0.50000000000000 15.999 5 O 0.73290701405353 0.73290701405353 0.50000000000000 15.999 6 O 0.73290701405353 0.73290701405353 0.00000000000000 15.999 *7 Sr 0.90593760603515 0.09406239396485 0.75000000000000 87.620 8 Sr 0.09406239396485 0.90593760603515 0.25000000000000 87.620 *9 I 0.24481667599712 0.75518332400288 0.75000000000000 126.904 10 I 0.75518332400288 0.24481667599712 0.25000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.863573500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.395162239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.747678219999999 Atomic positions (fractional): *1 Bi 0.00000000000000 0.42426866772536 0.75000000000000 208.980 > 1 2 Bi 0.50000000000000 0.07573133227464 0.25000000000000 208.980 > 2 3 Bi 0.50000000000000 0.92426866772536 0.75000000000000 208.980 > 1 4 Bi 0.00000000000000 0.57573133227464 0.25000000000000 208.980 > 2 *5 O 0.26709298594647 0.00000000000000 0.00000000000000 15.999 > 3 6 O 0.26709298594647 0.00000000000000 0.50000000000000 15.999 > 4 7 O 0.73290701405353 0.00000000000000 0.50000000000000 15.999 > 5 8 O 0.73290701405353 0.00000000000000 0.00000000000000 15.999 > 6 9 O 0.76709298594647 0.50000000000000 0.00000000000000 15.999 > 3 10 O 0.76709298594647 0.50000000000000 0.50000000000000 15.999 > 4 11 O 0.23290701405353 0.50000000000000 0.50000000000000 15.999 > 5 12 O 0.23290701405353 0.50000000000000 0.00000000000000 15.999 > 6 *13 Sr 0.00000000000000 0.09406239396485 0.75000000000000 87.620 > 7 14 Sr 0.50000000000000 0.40593760603515 0.25000000000000 87.620 > 8 15 Sr 0.50000000000000 0.59406239396485 0.75000000000000 87.620 > 7 16 Sr 0.00000000000000 0.90593760603515 0.25000000000000 87.620 > 8 *17 I 0.50000000000000 0.25518332400288 0.75000000000000 126.904 > 9 18 I 0.00000000000000 0.24481667599712 0.25000000000000 126.904 > 10 19 I 0.00000000000000 0.75518332400288 0.75000000000000 126.904 > 9 20 I 0.50000000000000 0.74481667599712 0.25000000000000 126.904 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.727147000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.395162239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.243034659999999 Atomic positions (fractional): *1 Bi 0.00000000000000 0.42426866772536 0.25000000000000 208.980 > 1 2 Bi 0.50000000000000 0.42426866772536 0.25000000000000 208.980 > 1 3 Bi 0.00000000000000 0.42426866772536 0.58333333333333 208.980 > 1 4 Bi 0.50000000000000 0.42426866772536 0.58333333333333 208.980 > 1 5 Bi 0.00000000000000 0.42426866772536 0.91666666666667 208.980 > 1 6 Bi 0.50000000000000 0.42426866772536 0.91666666666667 208.980 > 1 7 Bi 0.25000000000000 0.07573133227464 0.08333333333333 208.980 > 2 8 Bi 0.75000000000000 0.07573133227464 0.08333333333333 208.980 > 2 9 Bi 0.25000000000000 0.07573133227464 0.41666666666667 208.980 > 2 10 Bi 0.75000000000000 0.07573133227464 0.41666666666667 208.980 > 2 11 Bi 0.25000000000000 0.07573133227464 0.75000000000000 208.980 > 2 12 Bi 0.75000000000000 0.07573133227464 0.75000000000000 208.980 > 2 13 Bi 0.25000000000000 0.92426866772536 0.25000000000000 208.980 > 1 14 Bi 0.75000000000000 0.92426866772536 0.25000000000000 208.980 > 1 15 Bi 0.25000000000000 0.92426866772536 0.58333333333333 208.980 > 1 16 Bi 0.75000000000000 0.92426866772536 0.58333333333333 208.980 > 1 17 Bi 0.25000000000000 0.92426866772536 0.91666666666667 208.980 > 1 18 Bi 0.75000000000000 0.92426866772536 0.91666666666667 208.980 > 1 19 Bi 0.00000000000000 0.57573133227464 0.08333333333333 208.980 > 2 20 Bi 0.50000000000000 0.57573133227464 0.08333333333333 208.980 > 2 21 Bi 0.00000000000000 0.57573133227464 0.41666666666667 208.980 > 2 22 Bi 0.50000000000000 0.57573133227464 0.41666666666667 208.980 > 2 23 Bi 0.00000000000000 0.57573133227464 0.75000000000000 208.980 > 2 24 Bi 0.50000000000000 0.57573133227464 0.75000000000000 208.980 > 2 *25 O 0.13354649297324 0.00000000000000 0.00000000000000 15.999 > 3 26 O 0.63354649297324 0.00000000000000 0.00000000000000 15.999 > 3 27 O 0.13354649297324 0.00000000000000 0.33333333333333 15.999 > 3 28 O 0.63354649297324 0.00000000000000 0.33333333333333 15.999 > 3 29 O 0.13354649297324 0.00000000000000 0.66666666666667 15.999 > 3 30 O 0.63354649297324 0.00000000000000 0.66666666666667 15.999 > 3 31 O 0.13354649297324 0.00000000000000 0.16666666666667 15.999 > 4 32 O 0.63354649297324 0.00000000000000 0.16666666666667 15.999 > 4 33 O 0.13354649297324 0.00000000000000 0.50000000000000 15.999 > 4 34 O 0.63354649297324 0.00000000000000 0.50000000000000 15.999 > 4 35 O 0.13354649297324 0.00000000000000 0.83333333333333 15.999 > 4 36 O 0.63354649297324 0.00000000000000 0.83333333333333 15.999 > 4 37 O 0.36645350702676 0.00000000000000 0.16666666666667 15.999 > 5 38 O 0.86645350702676 0.00000000000000 0.16666666666667 15.999 > 5 39 O 0.36645350702676 0.00000000000000 0.50000000000000 15.999 > 5 40 O 0.86645350702676 0.00000000000000 0.50000000000000 15.999 > 5 41 O 0.36645350702676 0.00000000000000 0.83333333333333 15.999 > 5 42 O 0.86645350702676 0.00000000000000 0.83333333333333 15.999 > 5 43 O 0.36645350702676 0.00000000000000 0.00000000000000 15.999 > 6 44 O 0.86645350702676 0.00000000000000 0.00000000000000 15.999 > 6 45 O 0.36645350702676 0.00000000000000 0.33333333333333 15.999 > 6 46 O 0.86645350702676 0.00000000000000 0.33333333333333 15.999 > 6 47 O 0.36645350702676 0.00000000000000 0.66666666666667 15.999 > 6 48 O 0.86645350702676 0.00000000000000 0.66666666666667 15.999 > 6 49 O 0.38354649297324 0.50000000000000 0.00000000000000 15.999 > 3 50 O 0.88354649297324 0.50000000000000 0.00000000000000 15.999 > 3 51 O 0.38354649297324 0.50000000000000 0.33333333333333 15.999 > 3 52 O 0.88354649297324 0.50000000000000 0.33333333333333 15.999 > 3 53 O 0.38354649297324 0.50000000000000 0.66666666666667 15.999 > 3 54 O 0.88354649297324 0.50000000000000 0.66666666666667 15.999 > 3 55 O 0.38354649297324 0.50000000000000 0.16666666666667 15.999 > 4 56 O 0.88354649297324 0.50000000000000 0.16666666666667 15.999 > 4 57 O 0.38354649297324 0.50000000000000 0.50000000000000 15.999 > 4 58 O 0.88354649297324 0.50000000000000 0.50000000000000 15.999 > 4 59 O 0.38354649297324 0.50000000000000 0.83333333333333 15.999 > 4 60 O 0.88354649297324 0.50000000000000 0.83333333333333 15.999 > 4 61 O 0.11645350702676 0.50000000000000 0.16666666666667 15.999 > 5 62 O 0.61645350702676 0.50000000000000 0.16666666666667 15.999 > 5 63 O 0.11645350702676 0.50000000000000 0.50000000000000 15.999 > 5 64 O 0.61645350702676 0.50000000000000 0.50000000000000 15.999 > 5 65 O 0.11645350702676 0.50000000000000 0.83333333333333 15.999 > 5 66 O 0.61645350702676 0.50000000000000 0.83333333333333 15.999 > 5 67 O 0.11645350702676 0.50000000000000 0.00000000000000 15.999 > 6 68 O 0.61645350702676 0.50000000000000 0.00000000000000 15.999 > 6 69 O 0.11645350702676 0.50000000000000 0.33333333333333 15.999 > 6 70 O 0.61645350702676 0.50000000000000 0.33333333333333 15.999 > 6 71 O 0.11645350702676 0.50000000000000 0.66666666666667 15.999 > 6 72 O 0.61645350702676 0.50000000000000 0.66666666666667 15.999 > 6 *73 Sr 0.00000000000000 0.09406239396485 0.25000000000000 87.620 > 7 74 Sr 0.50000000000000 0.09406239396485 0.25000000000000 87.620 > 7 75 Sr 0.00000000000000 0.09406239396485 0.58333333333333 87.620 > 7 76 Sr 0.50000000000000 0.09406239396485 0.58333333333333 87.620 > 7 77 Sr 0.00000000000000 0.09406239396485 0.91666666666667 87.620 > 7 78 Sr 0.50000000000000 0.09406239396485 0.91666666666667 87.620 > 7 79 Sr 0.25000000000000 0.40593760603515 0.08333333333333 87.620 > 8 80 Sr 0.75000000000000 0.40593760603515 0.08333333333333 87.620 > 8 81 Sr 0.25000000000000 0.40593760603515 0.41666666666667 87.620 > 8 82 Sr 0.75000000000000 0.40593760603515 0.41666666666667 87.620 > 8 83 Sr 0.25000000000000 0.40593760603515 0.75000000000000 87.620 > 8 84 Sr 0.75000000000000 0.40593760603515 0.75000000000000 87.620 > 8 85 Sr 0.25000000000000 0.59406239396485 0.25000000000000 87.620 > 7 86 Sr 0.75000000000000 0.59406239396485 0.25000000000000 87.620 > 7 87 Sr 0.25000000000000 0.59406239396485 0.58333333333333 87.620 > 7 88 Sr 0.75000000000000 0.59406239396485 0.58333333333333 87.620 > 7 89 Sr 0.25000000000000 0.59406239396485 0.91666666666667 87.620 > 7 90 Sr 0.75000000000000 0.59406239396485 0.91666666666667 87.620 > 7 91 Sr 0.00000000000000 0.90593760603515 0.08333333333333 87.620 > 8 92 Sr 0.50000000000000 0.90593760603515 0.08333333333333 87.620 > 8 93 Sr 0.00000000000000 0.90593760603515 0.41666666666667 87.620 > 8 94 Sr 0.50000000000000 0.90593760603515 0.41666666666667 87.620 > 8 95 Sr 0.00000000000000 0.90593760603515 0.75000000000000 87.620 > 8 96 Sr 0.50000000000000 0.90593760603515 0.75000000000000 87.620 > 8 *97 I 0.25000000000000 0.25518332400288 0.25000000000000 126.904 > 9 98 I 0.75000000000000 0.25518332400288 0.25000000000000 126.904 > 9 99 I 0.25000000000000 0.25518332400288 0.58333333333333 126.904 > 9 100 I 0.75000000000000 0.25518332400288 0.58333333333333 126.904 > 9 101 I 0.25000000000000 0.25518332400288 0.91666666666667 126.904 > 9 102 I 0.75000000000000 0.25518332400288 0.91666666666667 126.904 > 9 103 I 0.00000000000000 0.24481667599712 0.08333333333333 126.904 > 10 104 I 0.50000000000000 0.24481667599712 0.08333333333333 126.904 > 10 105 I 0.00000000000000 0.24481667599712 0.41666666666667 126.904 > 10 106 I 0.50000000000000 0.24481667599712 0.41666666666667 126.904 > 10 107 I 0.00000000000000 0.24481667599712 0.75000000000000 126.904 > 10 108 I 0.50000000000000 0.24481667599712 0.75000000000000 126.904 > 10 109 I 0.00000000000000 0.75518332400288 0.25000000000000 126.904 > 9 110 I 0.50000000000000 0.75518332400288 0.25000000000000 126.904 > 9 111 I 0.00000000000000 0.75518332400288 0.58333333333333 126.904 > 9 112 I 0.50000000000000 0.75518332400288 0.58333333333333 126.904 > 9 113 I 0.00000000000000 0.75518332400288 0.91666666666667 126.904 > 9 114 I 0.50000000000000 0.75518332400288 0.91666666666667 126.904 > 9 115 I 0.25000000000000 0.74481667599712 0.08333333333333 126.904 > 10 116 I 0.75000000000000 0.74481667599712 0.08333333333333 126.904 > 10 117 I 0.25000000000000 0.74481667599712 0.41666666666667 126.904 > 10 118 I 0.75000000000000 0.74481667599712 0.41666666666667 126.904 > 10 119 I 0.25000000000000 0.74481667599712 0.75000000000000 126.904 > 10 120 I 0.75000000000000 0.74481667599712 0.75000000000000 126.904 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0128540 0.0000000 0.0000000 0.0000000 4.7255601 0.0000000 0.0000000 0.0000000 5.4704044 -------------------------- Born effective charges -------------------------- 1 Bi 3.1631120 0.0000000 0.0000000 0.0000000 3.0800485 0.0000000 0.0000000 0.0000000 5.1181808 2 Bi 3.1631120 0.0000000 0.0000000 0.0000000 3.0800485 0.0000000 0.0000000 0.0000000 5.1181808 3 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 -0.4825148 0.0000000 -1.0522011 -3.1025883 4 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 0.4825148 0.0000000 1.0522011 -3.1025883 5 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 0.4825148 0.0000000 1.0522011 -3.1025883 6 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 -0.4825148 0.0000000 -1.0522011 -3.1025883 7 Sr 3.2650025 0.0000000 0.0000000 0.0000000 2.4257240 0.0000000 0.0000000 0.0000000 2.5684361 8 Sr 3.2650025 0.0000000 0.0000000 0.0000000 2.4257240 0.0000000 0.0000000 0.0000000 2.5684361 9 I -1.5169454 0.0000000 0.0000000 0.0000000 -1.3895322 0.0000000 0.0000000 0.0000000 -1.4814402 10 I -1.5169454 0.0000000 0.0000000 0.0000000 -1.3895322 0.0000000 0.0000000 0.0000000 -1.4814402 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 6366/6366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 796 Number of blocks in projector: 796 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 106 Use standard eigh solver. Tree of FC basis block matrices: - (796, 782), data: False |-- (106, 106), data: True |-- (124, 124), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (158, 156), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.820 Solver_block: 160 / 160 - Time: 0.629 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.543 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 6366/6366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 796 Number of blocks in projector: 796 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 106 Use standard eigh solver. Tree of FC basis block matrices: - (796, 782), data: False |-- (106, 106), data: True |-- (124, 124), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (158, 156), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:52:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.931786750000000 -6.697581119999999 0.000000000000000 b 2.931786750000000 6.697581119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.747678219999999 Atomic positions (fractional): 1 Bi 0.57573133227464 0.42426866772536 0.75000000000000 208.980 2 Bi 0.42426866772536 0.57573133227464 0.25000000000000 208.980 3 O 0.26709298594647 0.26709298594647 0.00000000000000 15.999 4 O 0.26709298594647 0.26709298594647 0.50000000000000 15.999 5 O 0.73290701405353 0.73290701405353 0.50000000000000 15.999 6 O 0.73290701405353 0.73290701405353 0.00000000000000 15.999 7 Sr 0.90593760603515 0.09406239396485 0.75000000000000 87.620 8 Sr 0.09406239396485 0.90593760603515 0.25000000000000 87.620 9 I 0.24481667599712 0.75518332400288 0.75000000000000 126.904 10 I 0.75518332400288 0.24481667599712 0.25000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.727147000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.395162239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.243034659999999 Atomic positions (fractional): 1 Bi 0.00000000000000 0.42426866772536 0.25000000000000 208.980 > 1 2 Bi 0.50000000000000 0.42426866772536 0.25000000000000 208.980 > 1 3 Bi 0.00000000000000 0.42426866772536 0.58333333333333 208.980 > 1 4 Bi 0.50000000000000 0.42426866772536 0.58333333333333 208.980 > 1 5 Bi 0.00000000000000 0.42426866772536 0.91666666666667 208.980 > 1 6 Bi 0.50000000000000 0.42426866772536 0.91666666666667 208.980 > 1 7 Bi 0.25000000000000 0.07573133227464 0.08333333333333 208.980 > 7 8 Bi 0.75000000000000 0.07573133227464 0.08333333333333 208.980 > 7 9 Bi 0.25000000000000 0.07573133227464 0.41666666666667 208.980 > 7 10 Bi 0.75000000000000 0.07573133227464 0.41666666666667 208.980 > 7 11 Bi 0.25000000000000 0.07573133227464 0.75000000000000 208.980 > 7 12 Bi 0.75000000000000 0.07573133227464 0.75000000000000 208.980 > 7 13 Bi 0.25000000000000 0.92426866772536 0.25000000000000 208.980 > 1 14 Bi 0.75000000000000 0.92426866772536 0.25000000000000 208.980 > 1 15 Bi 0.25000000000000 0.92426866772536 0.58333333333333 208.980 > 1 16 Bi 0.75000000000000 0.92426866772536 0.58333333333333 208.980 > 1 17 Bi 0.25000000000000 0.92426866772536 0.91666666666667 208.980 > 1 18 Bi 0.75000000000000 0.92426866772536 0.91666666666667 208.980 > 1 19 Bi 0.00000000000000 0.57573133227464 0.08333333333333 208.980 > 7 20 Bi 0.50000000000000 0.57573133227464 0.08333333333333 208.980 > 7 21 Bi 0.00000000000000 0.57573133227464 0.41666666666667 208.980 > 7 22 Bi 0.50000000000000 0.57573133227464 0.41666666666667 208.980 > 7 23 Bi 0.00000000000000 0.57573133227464 0.75000000000000 208.980 > 7 24 Bi 0.50000000000000 0.57573133227464 0.75000000000000 208.980 > 7 25 O 0.13354649297324 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.63354649297324 0.00000000000000 0.00000000000000 15.999 > 25 27 O 0.13354649297324 0.00000000000000 0.33333333333333 15.999 > 25 28 O 0.63354649297324 0.00000000000000 0.33333333333333 15.999 > 25 29 O 0.13354649297324 0.00000000000000 0.66666666666667 15.999 > 25 30 O 0.63354649297324 0.00000000000000 0.66666666666667 15.999 > 25 31 O 0.13354649297324 0.00000000000000 0.16666666666667 15.999 > 31 32 O 0.63354649297324 0.00000000000000 0.16666666666667 15.999 > 31 33 O 0.13354649297324 0.00000000000000 0.50000000000000 15.999 > 31 34 O 0.63354649297324 0.00000000000000 0.50000000000000 15.999 > 31 35 O 0.13354649297324 0.00000000000000 0.83333333333333 15.999 > 31 36 O 0.63354649297324 0.00000000000000 0.83333333333333 15.999 > 31 37 O 0.36645350702676 0.00000000000000 0.16666666666667 15.999 > 37 38 O 0.86645350702676 0.00000000000000 0.16666666666667 15.999 > 37 39 O 0.36645350702676 0.00000000000000 0.50000000000000 15.999 > 37 40 O 0.86645350702676 0.00000000000000 0.50000000000000 15.999 > 37 41 O 0.36645350702676 0.00000000000000 0.83333333333333 15.999 > 37 42 O 0.86645350702676 0.00000000000000 0.83333333333333 15.999 > 37 43 O 0.36645350702676 0.00000000000000 0.00000000000000 15.999 > 43 44 O 0.86645350702676 0.00000000000000 0.00000000000000 15.999 > 43 45 O 0.36645350702676 0.00000000000000 0.33333333333333 15.999 > 43 46 O 0.86645350702676 0.00000000000000 0.33333333333333 15.999 > 43 47 O 0.36645350702676 0.00000000000000 0.66666666666667 15.999 > 43 48 O 0.86645350702676 0.00000000000000 0.66666666666667 15.999 > 43 49 O 0.38354649297324 0.50000000000000 0.00000000000000 15.999 > 25 50 O 0.88354649297324 0.50000000000000 0.00000000000000 15.999 > 25 51 O 0.38354649297324 0.50000000000000 0.33333333333333 15.999 > 25 52 O 0.88354649297324 0.50000000000000 0.33333333333333 15.999 > 25 53 O 0.38354649297324 0.50000000000000 0.66666666666667 15.999 > 25 54 O 0.88354649297324 0.50000000000000 0.66666666666667 15.999 > 25 55 O 0.38354649297324 0.50000000000000 0.16666666666667 15.999 > 31 56 O 0.88354649297324 0.50000000000000 0.16666666666667 15.999 > 31 57 O 0.38354649297324 0.50000000000000 0.50000000000000 15.999 > 31 58 O 0.88354649297324 0.50000000000000 0.50000000000000 15.999 > 31 59 O 0.38354649297324 0.50000000000000 0.83333333333333 15.999 > 31 60 O 0.88354649297324 0.50000000000000 0.83333333333333 15.999 > 31 61 O 0.11645350702676 0.50000000000000 0.16666666666667 15.999 > 37 62 O 0.61645350702676 0.50000000000000 0.16666666666667 15.999 > 37 63 O 0.11645350702676 0.50000000000000 0.50000000000000 15.999 > 37 64 O 0.61645350702676 0.50000000000000 0.50000000000000 15.999 > 37 65 O 0.11645350702676 0.50000000000000 0.83333333333333 15.999 > 37 66 O 0.61645350702676 0.50000000000000 0.83333333333333 15.999 > 37 67 O 0.11645350702676 0.50000000000000 0.00000000000000 15.999 > 43 68 O 0.61645350702676 0.50000000000000 0.00000000000000 15.999 > 43 69 O 0.11645350702676 0.50000000000000 0.33333333333333 15.999 > 43 70 O 0.61645350702676 0.50000000000000 0.33333333333333 15.999 > 43 71 O 0.11645350702676 0.50000000000000 0.66666666666667 15.999 > 43 72 O 0.61645350702676 0.50000000000000 0.66666666666667 15.999 > 43 73 Sr 0.00000000000000 0.09406239396485 0.25000000000000 87.620 > 73 74 Sr 0.50000000000000 0.09406239396485 0.25000000000000 87.620 > 73 75 Sr 0.00000000000000 0.09406239396485 0.58333333333333 87.620 > 73 76 Sr 0.50000000000000 0.09406239396485 0.58333333333333 87.620 > 73 77 Sr 0.00000000000000 0.09406239396485 0.91666666666667 87.620 > 73 78 Sr 0.50000000000000 0.09406239396485 0.91666666666667 87.620 > 73 79 Sr 0.25000000000000 0.40593760603515 0.08333333333333 87.620 > 79 80 Sr 0.75000000000000 0.40593760603515 0.08333333333333 87.620 > 79 81 Sr 0.25000000000000 0.40593760603515 0.41666666666667 87.620 > 79 82 Sr 0.75000000000000 0.40593760603515 0.41666666666667 87.620 > 79 83 Sr 0.25000000000000 0.40593760603515 0.75000000000000 87.620 > 79 84 Sr 0.75000000000000 0.40593760603515 0.75000000000000 87.620 > 79 85 Sr 0.25000000000000 0.59406239396485 0.25000000000000 87.620 > 73 86 Sr 0.75000000000000 0.59406239396485 0.25000000000000 87.620 > 73 87 Sr 0.25000000000000 0.59406239396485 0.58333333333333 87.620 > 73 88 Sr 0.75000000000000 0.59406239396485 0.58333333333333 87.620 > 73 89 Sr 0.25000000000000 0.59406239396485 0.91666666666667 87.620 > 73 90 Sr 0.75000000000000 0.59406239396485 0.91666666666667 87.620 > 73 91 Sr 0.00000000000000 0.90593760603515 0.08333333333333 87.620 > 79 92 Sr 0.50000000000000 0.90593760603515 0.08333333333333 87.620 > 79 93 Sr 0.00000000000000 0.90593760603515 0.41666666666667 87.620 > 79 94 Sr 0.50000000000000 0.90593760603515 0.41666666666667 87.620 > 79 95 Sr 0.00000000000000 0.90593760603515 0.75000000000000 87.620 > 79 96 Sr 0.50000000000000 0.90593760603515 0.75000000000000 87.620 > 79 97 I 0.25000000000000 0.25518332400288 0.25000000000000 126.904 > 97 98 I 0.75000000000000 0.25518332400288 0.25000000000000 126.904 > 97 99 I 0.25000000000000 0.25518332400288 0.58333333333333 126.904 > 97 100 I 0.75000000000000 0.25518332400288 0.58333333333333 126.904 > 97 101 I 0.25000000000000 0.25518332400288 0.91666666666667 126.904 > 97 102 I 0.75000000000000 0.25518332400288 0.91666666666667 126.904 > 97 103 I 0.00000000000000 0.24481667599712 0.08333333333333 126.904 > 103 104 I 0.50000000000000 0.24481667599712 0.08333333333333 126.904 > 103 105 I 0.00000000000000 0.24481667599712 0.41666666666667 126.904 > 103 106 I 0.50000000000000 0.24481667599712 0.41666666666667 126.904 > 103 107 I 0.00000000000000 0.24481667599712 0.75000000000000 126.904 > 103 108 I 0.50000000000000 0.24481667599712 0.75000000000000 126.904 > 103 109 I 0.00000000000000 0.75518332400288 0.25000000000000 126.904 > 97 110 I 0.50000000000000 0.75518332400288 0.25000000000000 126.904 > 97 111 I 0.00000000000000 0.75518332400288 0.58333333333333 126.904 > 97 112 I 0.50000000000000 0.75518332400288 0.58333333333333 126.904 > 97 113 I 0.00000000000000 0.75518332400288 0.91666666666667 126.904 > 97 114 I 0.50000000000000 0.75518332400288 0.91666666666667 126.904 > 97 115 I 0.25000000000000 0.74481667599712 0.08333333333333 126.904 > 103 116 I 0.75000000000000 0.74481667599712 0.08333333333333 126.904 > 103 117 I 0.25000000000000 0.74481667599712 0.41666666666667 126.904 > 103 118 I 0.75000000000000 0.74481667599712 0.41666666666667 126.904 > 103 119 I 0.25000000000000 0.74481667599712 0.75000000000000 126.904 > 103 120 I 0.75000000000000 0.74481667599712 0.75000000000000 126.904 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0128540 0.0000000 0.0000000 0.0000000 4.7255601 0.0000000 0.0000000 0.0000000 5.4704044 -------------------------- Born effective charges -------------------------- 1 Bi 3.1631120 0.0000000 0.0000000 0.0000000 3.0800485 0.0000000 0.0000000 0.0000000 5.1181808 2 Bi 3.1631120 0.0000000 0.0000000 0.0000000 3.0800485 0.0000000 0.0000000 0.0000000 5.1181808 3 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 -0.4825148 0.0000000 -1.0522011 -3.1025883 4 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 0.4825148 0.0000000 1.0522011 -3.1025883 5 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 0.4825148 0.0000000 1.0522011 -3.1025883 6 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 -0.4825148 0.0000000 -1.0522011 -3.1025883 7 Sr 3.2650025 0.0000000 0.0000000 0.0000000 2.4257240 0.0000000 0.0000000 0.0000000 2.5684361 8 Sr 3.2650025 0.0000000 0.0000000 0.0000000 2.4257240 0.0000000 0.0000000 0.0000000 2.5684361 9 I -1.5169454 0.0000000 0.0000000 0.0000000 -1.3895322 0.0000000 0.0000000 0.0000000 -1.4814402 10 I -1.5169454 0.0000000 0.0000000 0.0000000 -1.3895322 0.0000000 0.0000000 0.0000000 -1.4814402 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:52:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.931786750000000 -6.697581119999999 0.000000000000000 b 2.931786750000000 6.697581119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.747678219999999 Atomic positions (fractional): 1 Bi 0.57573133227464 0.42426866772536 0.75000000000000 208.980 2 Bi 0.42426866772536 0.57573133227464 0.25000000000000 208.980 3 O 0.26709298594647 0.26709298594647 0.00000000000000 15.999 4 O 0.26709298594647 0.26709298594647 0.50000000000000 15.999 5 O 0.73290701405353 0.73290701405353 0.50000000000000 15.999 6 O 0.73290701405353 0.73290701405353 0.00000000000000 15.999 7 Sr 0.90593760603515 0.09406239396485 0.75000000000000 87.620 8 Sr 0.09406239396485 0.90593760603515 0.25000000000000 87.620 9 I 0.24481667599712 0.75518332400288 0.75000000000000 126.904 10 I 0.75518332400288 0.24481667599712 0.25000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.727147000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.395162239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.243034659999999 Atomic positions (fractional): 1 Bi 0.00000000000000 0.42426866772536 0.25000000000000 208.980 > 1 2 Bi 0.50000000000000 0.42426866772536 0.25000000000000 208.980 > 1 3 Bi 0.00000000000000 0.42426866772536 0.58333333333333 208.980 > 1 4 Bi 0.50000000000000 0.42426866772536 0.58333333333333 208.980 > 1 5 Bi 0.00000000000000 0.42426866772536 0.91666666666667 208.980 > 1 6 Bi 0.50000000000000 0.42426866772536 0.91666666666667 208.980 > 1 7 Bi 0.25000000000000 0.07573133227464 0.08333333333333 208.980 > 7 8 Bi 0.75000000000000 0.07573133227464 0.08333333333333 208.980 > 7 9 Bi 0.25000000000000 0.07573133227464 0.41666666666667 208.980 > 7 10 Bi 0.75000000000000 0.07573133227464 0.41666666666667 208.980 > 7 11 Bi 0.25000000000000 0.07573133227464 0.75000000000000 208.980 > 7 12 Bi 0.75000000000000 0.07573133227464 0.75000000000000 208.980 > 7 13 Bi 0.25000000000000 0.92426866772536 0.25000000000000 208.980 > 1 14 Bi 0.75000000000000 0.92426866772536 0.25000000000000 208.980 > 1 15 Bi 0.25000000000000 0.92426866772536 0.58333333333333 208.980 > 1 16 Bi 0.75000000000000 0.92426866772536 0.58333333333333 208.980 > 1 17 Bi 0.25000000000000 0.92426866772536 0.91666666666667 208.980 > 1 18 Bi 0.75000000000000 0.92426866772536 0.91666666666667 208.980 > 1 19 Bi 0.00000000000000 0.57573133227464 0.08333333333333 208.980 > 7 20 Bi 0.50000000000000 0.57573133227464 0.08333333333333 208.980 > 7 21 Bi 0.00000000000000 0.57573133227464 0.41666666666667 208.980 > 7 22 Bi 0.50000000000000 0.57573133227464 0.41666666666667 208.980 > 7 23 Bi 0.00000000000000 0.57573133227464 0.75000000000000 208.980 > 7 24 Bi 0.50000000000000 0.57573133227464 0.75000000000000 208.980 > 7 25 O 0.13354649297324 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.63354649297324 0.00000000000000 0.00000000000000 15.999 > 25 27 O 0.13354649297324 0.00000000000000 0.33333333333333 15.999 > 25 28 O 0.63354649297324 0.00000000000000 0.33333333333333 15.999 > 25 29 O 0.13354649297324 0.00000000000000 0.66666666666667 15.999 > 25 30 O 0.63354649297324 0.00000000000000 0.66666666666667 15.999 > 25 31 O 0.13354649297324 0.00000000000000 0.16666666666667 15.999 > 31 32 O 0.63354649297324 0.00000000000000 0.16666666666667 15.999 > 31 33 O 0.13354649297324 0.00000000000000 0.50000000000000 15.999 > 31 34 O 0.63354649297324 0.00000000000000 0.50000000000000 15.999 > 31 35 O 0.13354649297324 0.00000000000000 0.83333333333333 15.999 > 31 36 O 0.63354649297324 0.00000000000000 0.83333333333333 15.999 > 31 37 O 0.36645350702676 0.00000000000000 0.16666666666667 15.999 > 37 38 O 0.86645350702676 0.00000000000000 0.16666666666667 15.999 > 37 39 O 0.36645350702676 0.00000000000000 0.50000000000000 15.999 > 37 40 O 0.86645350702676 0.00000000000000 0.50000000000000 15.999 > 37 41 O 0.36645350702676 0.00000000000000 0.83333333333333 15.999 > 37 42 O 0.86645350702676 0.00000000000000 0.83333333333333 15.999 > 37 43 O 0.36645350702676 0.00000000000000 0.00000000000000 15.999 > 43 44 O 0.86645350702676 0.00000000000000 0.00000000000000 15.999 > 43 45 O 0.36645350702676 0.00000000000000 0.33333333333333 15.999 > 43 46 O 0.86645350702676 0.00000000000000 0.33333333333333 15.999 > 43 47 O 0.36645350702676 0.00000000000000 0.66666666666667 15.999 > 43 48 O 0.86645350702676 0.00000000000000 0.66666666666667 15.999 > 43 49 O 0.38354649297324 0.50000000000000 0.00000000000000 15.999 > 25 50 O 0.88354649297324 0.50000000000000 0.00000000000000 15.999 > 25 51 O 0.38354649297324 0.50000000000000 0.33333333333333 15.999 > 25 52 O 0.88354649297324 0.50000000000000 0.33333333333333 15.999 > 25 53 O 0.38354649297324 0.50000000000000 0.66666666666667 15.999 > 25 54 O 0.88354649297324 0.50000000000000 0.66666666666667 15.999 > 25 55 O 0.38354649297324 0.50000000000000 0.16666666666667 15.999 > 31 56 O 0.88354649297324 0.50000000000000 0.16666666666667 15.999 > 31 57 O 0.38354649297324 0.50000000000000 0.50000000000000 15.999 > 31 58 O 0.88354649297324 0.50000000000000 0.50000000000000 15.999 > 31 59 O 0.38354649297324 0.50000000000000 0.83333333333333 15.999 > 31 60 O 0.88354649297324 0.50000000000000 0.83333333333333 15.999 > 31 61 O 0.11645350702676 0.50000000000000 0.16666666666667 15.999 > 37 62 O 0.61645350702676 0.50000000000000 0.16666666666667 15.999 > 37 63 O 0.11645350702676 0.50000000000000 0.50000000000000 15.999 > 37 64 O 0.61645350702676 0.50000000000000 0.50000000000000 15.999 > 37 65 O 0.11645350702676 0.50000000000000 0.83333333333333 15.999 > 37 66 O 0.61645350702676 0.50000000000000 0.83333333333333 15.999 > 37 67 O 0.11645350702676 0.50000000000000 0.00000000000000 15.999 > 43 68 O 0.61645350702676 0.50000000000000 0.00000000000000 15.999 > 43 69 O 0.11645350702676 0.50000000000000 0.33333333333333 15.999 > 43 70 O 0.61645350702676 0.50000000000000 0.33333333333333 15.999 > 43 71 O 0.11645350702676 0.50000000000000 0.66666666666667 15.999 > 43 72 O 0.61645350702676 0.50000000000000 0.66666666666667 15.999 > 43 73 Sr 0.00000000000000 0.09406239396485 0.25000000000000 87.620 > 73 74 Sr 0.50000000000000 0.09406239396485 0.25000000000000 87.620 > 73 75 Sr 0.00000000000000 0.09406239396485 0.58333333333333 87.620 > 73 76 Sr 0.50000000000000 0.09406239396485 0.58333333333333 87.620 > 73 77 Sr 0.00000000000000 0.09406239396485 0.91666666666667 87.620 > 73 78 Sr 0.50000000000000 0.09406239396485 0.91666666666667 87.620 > 73 79 Sr 0.25000000000000 0.40593760603515 0.08333333333333 87.620 > 79 80 Sr 0.75000000000000 0.40593760603515 0.08333333333333 87.620 > 79 81 Sr 0.25000000000000 0.40593760603515 0.41666666666667 87.620 > 79 82 Sr 0.75000000000000 0.40593760603515 0.41666666666667 87.620 > 79 83 Sr 0.25000000000000 0.40593760603515 0.75000000000000 87.620 > 79 84 Sr 0.75000000000000 0.40593760603515 0.75000000000000 87.620 > 79 85 Sr 0.25000000000000 0.59406239396485 0.25000000000000 87.620 > 73 86 Sr 0.75000000000000 0.59406239396485 0.25000000000000 87.620 > 73 87 Sr 0.25000000000000 0.59406239396485 0.58333333333333 87.620 > 73 88 Sr 0.75000000000000 0.59406239396485 0.58333333333333 87.620 > 73 89 Sr 0.25000000000000 0.59406239396485 0.91666666666667 87.620 > 73 90 Sr 0.75000000000000 0.59406239396485 0.91666666666667 87.620 > 73 91 Sr 0.00000000000000 0.90593760603515 0.08333333333333 87.620 > 79 92 Sr 0.50000000000000 0.90593760603515 0.08333333333333 87.620 > 79 93 Sr 0.00000000000000 0.90593760603515 0.41666666666667 87.620 > 79 94 Sr 0.50000000000000 0.90593760603515 0.41666666666667 87.620 > 79 95 Sr 0.00000000000000 0.90593760603515 0.75000000000000 87.620 > 79 96 Sr 0.50000000000000 0.90593760603515 0.75000000000000 87.620 > 79 97 I 0.25000000000000 0.25518332400288 0.25000000000000 126.904 > 97 98 I 0.75000000000000 0.25518332400288 0.25000000000000 126.904 > 97 99 I 0.25000000000000 0.25518332400288 0.58333333333333 126.904 > 97 100 I 0.75000000000000 0.25518332400288 0.58333333333333 126.904 > 97 101 I 0.25000000000000 0.25518332400288 0.91666666666667 126.904 > 97 102 I 0.75000000000000 0.25518332400288 0.91666666666667 126.904 > 97 103 I 0.00000000000000 0.24481667599712 0.08333333333333 126.904 > 103 104 I 0.50000000000000 0.24481667599712 0.08333333333333 126.904 > 103 105 I 0.00000000000000 0.24481667599712 0.41666666666667 126.904 > 103 106 I 0.50000000000000 0.24481667599712 0.41666666666667 126.904 > 103 107 I 0.00000000000000 0.24481667599712 0.75000000000000 126.904 > 103 108 I 0.50000000000000 0.24481667599712 0.75000000000000 126.904 > 103 109 I 0.00000000000000 0.75518332400288 0.25000000000000 126.904 > 97 110 I 0.50000000000000 0.75518332400288 0.25000000000000 126.904 > 97 111 I 0.00000000000000 0.75518332400288 0.58333333333333 126.904 > 97 112 I 0.50000000000000 0.75518332400288 0.58333333333333 126.904 > 97 113 I 0.00000000000000 0.75518332400288 0.91666666666667 126.904 > 97 114 I 0.50000000000000 0.75518332400288 0.91666666666667 126.904 > 97 115 I 0.25000000000000 0.74481667599712 0.08333333333333 126.904 > 103 116 I 0.75000000000000 0.74481667599712 0.08333333333333 126.904 > 103 117 I 0.25000000000000 0.74481667599712 0.41666666666667 126.904 > 103 118 I 0.75000000000000 0.74481667599712 0.41666666666667 126.904 > 103 119 I 0.25000000000000 0.74481667599712 0.75000000000000 126.904 > 103 120 I 0.75000000000000 0.74481667599712 0.75000000000000 126.904 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0128540 0.0000000 0.0000000 0.0000000 4.7255601 0.0000000 0.0000000 0.0000000 5.4704044 -------------------------- Born effective charges -------------------------- 1 Bi 3.1631120 0.0000000 0.0000000 0.0000000 3.0800485 0.0000000 0.0000000 0.0000000 5.1181808 2 Bi 3.1631120 0.0000000 0.0000000 0.0000000 3.0800485 0.0000000 0.0000000 0.0000000 5.1181808 3 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 -0.4825148 0.0000000 -1.0522011 -3.1025883 4 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 0.4825148 0.0000000 1.0522011 -3.1025883 5 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 0.4825148 0.0000000 1.0522011 -3.1025883 6 O -2.4555846 0.0000000 0.0000000 0.0000000 -2.0581202 -0.4825148 0.0000000 -1.0522011 -3.1025883 7 Sr 3.2650025 0.0000000 0.0000000 0.0000000 2.4257240 0.0000000 0.0000000 0.0000000 2.5684361 8 Sr 3.2650025 0.0000000 0.0000000 0.0000000 2.4257240 0.0000000 0.0000000 0.0000000 2.5684361 9 I -1.5169454 0.0000000 0.0000000 0.0000000 -1.3895322 0.0000000 0.0000000 0.0000000 -1.4814402 10 I -1.5169454 0.0000000 0.0000000 0.0000000 -1.3895322 0.0000000 0.0000000 0.0000000 -1.4814402 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (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 ... [ 9 9 9 ] 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: 0.68, Number of G-points: 289, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 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 1.639 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 6.807 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 8.094 ( 0.000 0.000 0.000) 0.000 9.531 ( 0.000 0.000 0.000) 0.000 10.093 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 11.553 ( 0.000 0.000 0.000) 0.000 11.936 ( 0.000 0.000 0.000) 0.000 12.994 ( 0.000 0.000 0.000) 0.000 13.891 ( 0.000 0.000 0.000) 0.000 15.567 ( 0.000 0.000 0.000) 0.000 15.975 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 13.206 -8.886 0.000) 15.917 0.372 ( 16.557 -6.647 0.000) 17.841 0.725 ( 33.777 -4.984 0.000) 34.143 1.817 ( -0.471 1.414 0.000) 1.491 1.853 ( 1.871 1.042 0.000) 2.141 1.950 ( 11.225 13.615 0.000) 17.645 2.196 ( -5.465 -4.388 0.000) 7.009 2.229 ( -4.467 -7.043 0.000) 8.340 2.343 ( -1.396 0.260 0.000) 1.420 2.416 ( -2.740 -0.305 0.000) 2.757 2.941 ( -8.580 0.472 0.000) 8.593 3.494 ( -7.179 -2.821 0.000) 7.713 3.649 ( -0.216 -1.564 0.000) 1.579 3.728 ( 6.553 -0.019 0.000) 6.553 3.754 ( 4.666 -1.572 0.000) 4.924 4.962 ( -3.428 1.322 0.000) 3.674 5.378 ( -4.745 -0.265 0.000) 4.752 5.472 ( 1.692 9.718 0.000) 9.864 6.847 ( 4.019 0.070 0.000) 4.020 7.588 ( 0.375 0.063 0.000) 0.380 8.215 ( 12.243 -0.490 0.000) 12.253 9.497 ( -3.644 -0.343 0.000) 3.660 10.226 ( 13.483 -0.108 0.000) 13.483 11.457 ( -5.624 -0.121 0.000) 5.625 11.956 ( 2.050 0.058 0.000) 2.050 13.062 ( 7.228 0.925 0.000) 7.287 13.611 ( 26.829 51.837 0.000) 58.368 13.838 ( -5.612 -0.094 0.000) 5.613 15.525 ( -4.853 -1.012 0.000) 4.958 16.109 ( -16.681 -29.241 0.000) 33.664 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 12.577 -7.297 0.000) 14.540 0.736 ( 16.268 -5.887 0.000) 17.300 1.321 ( 24.441 -3.711 0.000) 24.721 1.798 ( -0.625 0.703 0.000) 0.941 1.890 ( 3.025 1.564 0.000) 3.406 2.064 ( 0.825 0.625 0.000) 1.035 2.110 ( 1.228 4.600 0.000) 4.761 2.194 ( -0.669 0.918 0.000) 1.136 2.294 ( -3.404 1.251 0.000) 3.627 2.346 ( -4.167 0.431 0.000) 4.190 2.720 ( -13.537 0.226 0.000) 13.538 3.396 ( -4.599 -1.481 0.000) 4.831 3.654 ( -1.939 -4.080 0.000) 4.517 3.860 ( 5.946 0.499 0.000) 5.967 3.905 ( 11.806 0.001 0.000) 11.806 4.863 ( -5.209 1.765 0.000) 5.500 5.249 ( -9.077 -0.433 0.000) 9.088 5.409 ( -2.064 3.962 0.000) 4.468 6.945 ( 5.943 0.118 0.000) 5.944 7.596 ( 0.529 0.116 0.000) 0.542 8.543 ( 20.913 -0.875 0.000) 20.931 9.410 ( -5.530 -0.525 0.000) 5.555 10.576 ( 22.237 -0.114 0.000) 22.237 11.291 ( -15.959 -8.900 0.000) 18.273 12.006 ( 2.973 0.074 0.000) 2.974 13.229 ( 10.042 0.210 0.000) 10.044 13.685 ( -10.451 -0.180 0.000) 10.453 13.741 ( 23.398 31.115 0.000) 38.931 15.402 ( -9.418 -2.129 0.000) 9.656 16.008 ( -11.423 -11.453 0.000) 16.176 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 11.948 -5.168 0.000) 13.018 1.087 ( 16.205 -4.872 0.000) 16.921 1.697 ( 12.912 -1.703 0.000) 13.024 1.771 ( -2.471 1.414 0.000) 2.847 1.919 ( -8.372 -0.328 0.000) 8.379 1.922 ( 0.143 1.174 0.000) 1.183 2.091 ( -3.976 -0.655 0.000) 4.029 2.181 ( -5.975 3.854 0.000) 7.110 2.234 ( -1.587 3.208 0.000) 3.579 2.354 ( 11.384 3.768 0.000) 11.992 2.478 ( -10.850 -1.457 0.000) 10.948 3.342 ( -2.487 -0.772 0.000) 2.604 3.647 ( -1.754 -3.261 0.000) 3.703 3.962 ( 4.869 0.217 0.000) 4.874 4.161 ( 14.842 0.081 0.000) 14.842 4.754 ( -4.548 1.260 0.000) 4.719 5.046 ( -12.490 -0.457 0.000) 12.498 5.340 ( -2.536 1.508 0.000) 2.951 7.053 ( 5.121 0.113 0.000) 5.122 7.604 ( 0.396 0.123 0.000) 0.415 8.982 ( 23.362 -0.757 0.000) 23.375 9.312 ( -4.855 -0.464 0.000) 4.878 11.011 ( -20.170 -8.095 0.000) 21.734 11.017 ( 22.562 -0.031 0.000) 22.562 12.059 ( 2.470 0.051 0.000) 2.471 13.407 ( 8.058 -0.249 0.000) 8.062 13.462 ( -12.450 -0.213 0.000) 12.452 13.974 ( 22.750 20.061 0.000) 30.332 15.212 ( -12.517 -3.284 0.000) 12.941 15.883 ( -8.297 -4.698 0.000) 9.534 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 8.591 -2.647 0.000) 8.990 1.428 ( 15.382 -3.679 0.000) 15.816 1.625 ( -8.098 1.884 0.000) 8.314 1.780 ( -12.754 2.362 0.000) 12.971 1.807 ( -0.030 -0.576 0.000) 0.577 1.928 ( 6.264 0.009 0.000) 6.264 2.021 ( -3.928 -0.633 0.000) 3.979 2.100 ( 0.629 2.256 0.000) 2.342 2.168 ( -2.010 1.286 0.000) 2.386 2.354 ( -3.782 -1.283 0.000) 3.994 2.520 ( 5.992 1.448 0.000) 6.165 3.307 ( -1.323 -0.099 0.000) 1.326 3.646 ( -0.455 -1.249 0.000) 1.329 4.028 ( 1.868 0.011 0.000) 1.868 4.443 ( 13.717 0.177 0.000) 13.718 4.684 ( -1.777 0.407 0.000) 1.823 4.799 ( -12.801 -0.325 0.000) 12.805 5.297 ( -1.081 0.320 0.000) 1.127 7.123 ( 2.022 0.047 0.000) 2.023 7.608 ( 0.129 0.054 0.000) 0.140 9.247 ( -1.926 -0.185 0.000) 1.935 9.362 ( 13.135 -0.120 0.000) 13.135 10.725 ( -12.042 -3.256 0.000) 12.474 11.353 ( 10.567 0.017 0.000) 10.567 12.092 ( 0.943 0.017 0.000) 0.943 13.266 ( -6.635 -0.110 0.000) 6.636 13.518 ( 3.124 -0.096 0.000) 3.125 14.213 ( 12.304 8.015 0.000) 14.684 15.020 ( -8.418 -2.594 0.000) 8.808 15.794 ( -3.202 -1.223 0.000) 3.428 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 15.066 -0.000 0.000) 15.066 0.684 ( 17.860 -0.000 0.000) 17.860 1.289 ( 25.956 -0.000 0.000) 25.956 1.804 ( -0.868 0.000 0.000) 0.868 1.903 ( 2.742 -0.000 0.000) 2.742 2.063 ( -5.216 0.000 0.000) 5.216 2.149 ( -4.097 0.000 0.000) 4.097 2.213 ( 10.518 -0.000 0.000) 10.518 2.305 ( -2.845 0.000 0.000) 2.845 2.349 ( -3.960 0.000 0.000) 3.960 2.722 ( -14.019 0.000 0.000) 14.019 3.381 ( -3.857 0.000 0.000) 3.857 3.614 ( -1.748 0.000 0.000) 1.748 3.864 ( 6.012 -0.000 0.000) 6.012 3.905 ( 11.829 -0.000 0.000) 11.829 4.879 ( -5.553 0.000 0.000) 5.553 5.245 ( -9.040 0.000 0.000) 9.040 5.448 ( -4.422 0.000 0.000) 4.422 6.946 ( 5.932 -0.000 0.000) 5.932 7.597 ( 0.525 -0.000 0.000) 0.525 8.534 ( 20.902 -0.000 0.000) 20.902 9.405 ( -5.460 0.000 0.000) 5.460 10.575 ( 22.283 -0.000 0.000) 22.283 11.211 ( -15.489 0.000 0.000) 15.489 12.006 ( 2.956 -0.000 0.000) 2.956 13.229 ( 9.633 -0.000 0.000) 9.633 13.683 ( -10.450 0.000 0.000) 10.450 14.055 ( 11.081 -0.000 0.000) 11.081 15.386 ( -9.385 0.000 0.000) 9.385 15.876 ( -4.436 0.000 0.000) 4.436 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 14.203 -1.857 0.000) 14.324 1.029 ( 17.590 -1.890 0.000) 17.691 1.675 ( 13.973 -0.722 0.000) 13.991 1.792 ( 0.157 0.862 0.000) 0.876 1.905 ( -10.608 -0.765 0.000) 10.635 1.936 ( -0.214 0.470 0.000) 0.516 2.081 ( -3.364 -0.351 0.000) 3.383 2.229 ( -4.675 1.656 0.000) 4.960 2.268 ( -3.973 0.960 0.000) 4.088 2.414 ( 10.872 2.447 0.000) 11.144 2.458 ( -12.221 -0.801 0.000) 12.247 3.338 ( -1.026 0.096 0.000) 1.031 3.591 ( -1.653 -2.439 0.000) 2.946 3.969 ( 5.032 0.352 0.000) 5.044 4.162 ( 14.902 0.034 0.000) 14.902 4.770 ( -5.188 0.566 0.000) 5.219 5.041 ( -12.400 -0.180 0.000) 12.401 5.360 ( -3.926 0.727 0.000) 3.993 7.054 ( 5.082 0.044 0.000) 5.082 7.605 ( 0.361 0.049 0.000) 0.364 8.970 ( 23.608 -0.489 0.000) 23.613 9.306 ( -4.681 -0.184 0.000) 4.684 10.913 ( -16.790 -3.218 0.000) 17.096 11.016 ( 22.623 -0.012 0.000) 22.623 12.059 ( 2.445 0.021 0.000) 2.445 13.404 ( 8.111 -0.101 0.000) 8.112 13.460 ( -12.410 -0.084 0.000) 12.410 14.233 ( 12.203 9.100 0.000) 15.223 15.180 ( -11.936 -0.674 0.000) 11.955 15.808 ( -4.577 -3.236 0.000) 5.605 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 11.313 -1.523 0.000) 11.415 1.376 ( 16.769 -2.326 0.000) 16.930 1.660 ( -9.302 2.187 0.000) 9.556 1.784 ( -0.392 -1.857 0.000) 1.898 1.818 ( -11.379 1.882 0.000) 11.533 1.925 ( 7.761 -0.336 0.000) 7.769 2.016 ( -3.896 -0.116 0.000) 3.898 2.128 ( -3.658 1.117 0.000) 3.825 2.187 ( -3.476 0.841 0.000) 3.576 2.335 ( -1.695 -0.937 0.000) 1.937 2.545 ( 3.625 1.426 0.000) 3.895 3.324 ( 0.263 1.836 0.000) 1.855 3.597 ( -0.452 -3.818 0.000) 3.844 4.039 ( 2.522 0.920 0.000) 2.685 4.446 ( 13.713 0.121 0.000) 13.714 4.691 ( -2.387 0.354 0.000) 2.413 4.794 ( -12.571 -0.209 0.000) 12.573 5.301 ( -1.726 0.196 0.000) 1.738 7.123 ( 1.952 0.029 0.000) 1.952 7.609 ( 0.050 0.035 0.000) 0.061 9.245 ( -1.653 -0.123 0.000) 1.657 9.355 ( 13.140 -0.546 0.000) 13.151 10.682 ( -6.939 -1.771 0.000) 7.161 11.353 ( 10.556 0.009 0.000) 10.556 12.092 ( 0.918 0.014 0.000) 0.918 13.264 ( -6.484 -0.071 0.000) 6.484 13.517 ( 3.278 -0.063 0.000) 3.278 14.310 ( -1.662 3.415 0.000) 3.798 15.010 ( -2.950 1.098 0.000) 3.148 15.768 ( -1.223 -1.607 0.000) 2.019 ======================= Grid point 13 (9/125) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -4.396 2.773 0.000) 5.197 1.488 ( -12.927 3.220 0.000) 13.322 1.601 ( 6.118 -0.851 0.000) 6.177 1.748 ( 13.309 -1.257 0.000) 13.368 1.796 ( 0.013 -1.777 0.000) 1.777 1.927 ( -5.759 -0.056 0.000) 5.759 2.036 ( 4.259 1.039 0.000) 4.384 2.057 ( -4.289 -2.708 0.000) 5.072 2.148 ( 0.082 -1.014 0.000) 1.018 2.374 ( 5.034 0.989 0.000) 5.130 2.502 ( -7.847 -0.635 0.000) 7.872 3.328 ( 2.234 2.278 0.000) 3.191 3.630 ( 0.879 -2.776 0.000) 2.912 4.041 ( -1.275 1.413 0.000) 1.903 4.440 ( -13.715 -0.148 0.000) 13.716 4.679 ( 1.140 -0.218 0.000) 1.161 4.804 ( 13.055 0.290 0.000) 13.058 5.291 ( 0.479 -0.312 0.000) 0.571 7.122 ( -2.102 -0.044 0.000) 2.103 7.607 ( -0.218 -0.048 0.000) 0.224 9.250 ( 2.237 0.159 0.000) 2.243 9.358 ( -12.937 -0.513 0.000) 12.947 10.782 ( 17.521 3.363 0.000) 17.840 11.353 ( -10.578 -0.017 0.000) 10.578 12.092 ( -0.971 -0.011 0.000) 0.971 13.267 ( 6.805 0.098 0.000) 6.806 13.520 ( -2.957 0.085 0.000) 2.958 14.069 ( -23.783 -8.278 0.000) 25.182 15.085 ( 11.145 4.526 0.000) 12.029 15.806 ( 4.817 0.248 0.000) 4.823 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -8.242 7.206 0.000) 10.948 1.180 ( -14.180 5.857 0.000) 15.342 1.720 ( -7.747 0.511 0.000) 7.764 1.755 ( 1.135 -0.165 0.000) 1.147 1.897 ( 5.043 -3.349 0.000) 6.054 1.900 ( -1.486 -1.275 0.000) 1.958 2.102 ( 4.385 0.832 0.000) 4.463 2.110 ( 7.798 -4.471 0.000) 8.989 2.179 ( -2.049 -2.562 0.000) 3.281 2.306 ( -9.601 -2.090 0.000) 9.826 2.501 ( 9.599 1.167 0.000) 9.670 3.365 ( 3.218 1.919 0.000) 3.747 3.675 ( 2.481 -0.165 0.000) 2.487 3.970 ( -4.941 1.112 0.000) 5.064 4.160 ( -14.751 -0.082 0.000) 14.751 4.733 ( 3.774 -1.102 0.000) 3.931 5.055 ( 12.625 0.519 0.000) 12.635 5.315 ( 1.115 -1.312 0.000) 1.722 7.051 ( -5.180 -0.131 0.000) 5.182 7.602 ( -0.450 -0.140 0.000) 0.472 8.991 ( -23.006 0.256 0.000) 23.008 9.320 ( 5.123 0.524 0.000) 5.150 11.017 ( -22.467 0.033 0.000) 22.467 11.162 ( 24.858 9.378 0.000) 26.569 12.058 ( -2.511 -0.054 0.000) 2.511 13.411 ( -8.157 0.225 0.000) 8.160 13.466 ( 12.511 0.244 0.000) 12.514 13.631 ( -32.870 -19.716 0.000) 38.330 15.280 ( 12.304 4.511 0.000) 13.105 15.945 ( 10.871 2.623 0.000) 11.183 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -7.975 11.372 0.000) 13.890 0.861 ( -13.073 8.668 0.000) 15.686 1.403 ( -20.544 5.813 0.000) 21.351 1.778 ( -1.032 -2.083 0.000) 2.325 1.852 ( -3.850 -2.867 0.000) 4.800 1.971 ( -12.177 -8.070 0.000) 14.609 2.086 ( 6.729 0.175 0.000) 6.732 2.188 ( 4.216 -0.024 0.000) 4.216 2.266 ( 4.786 -1.988 0.000) 5.183 2.335 ( 5.265 -0.834 0.000) 5.331 2.715 ( 12.390 -0.327 0.000) 12.394 3.421 ( 4.676 1.517 0.000) 4.916 3.719 ( 2.760 2.907 0.000) 4.009 3.852 ( -6.441 -0.277 0.000) 6.447 3.905 ( -11.749 0.005 0.000) 11.749 4.830 ( 4.743 -1.963 0.000) 5.133 5.258 ( 9.169 0.658 0.000) 9.193 5.343 ( -0.813 -3.528 0.000) 3.620 6.942 ( -5.970 -0.182 0.000) 5.973 7.593 ( -0.541 -0.178 0.000) 0.570 8.556 ( -21.137 0.593 0.000) 21.146 9.421 ( 5.706 0.801 0.000) 5.762 10.578 ( -22.122 0.174 0.000) 22.123 11.476 ( 15.757 12.678 0.000) 20.225 12.004 ( -3.018 -0.111 0.000) 3.020 13.149 ( -28.734 -21.517 0.000) 35.897 13.283 ( -14.727 -9.274 0.000) 17.404 13.689 ( 10.455 0.276 0.000) 10.459 15.453 ( 9.227 3.761 0.000) 9.964 16.162 ( 15.861 6.507 0.000) 17.144 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -9.166 13.893 0.000) 16.644 0.544 ( -10.775 12.518 0.000) 16.517 0.876 ( -25.087 12.543 0.000) 28.048 1.728 ( -9.514 -7.826 0.000) 12.319 1.819 ( -2.157 -2.981 0.000) 3.679 1.845 ( -2.994 -1.285 0.000) 3.258 2.207 ( 3.110 0.054 0.000) 3.111 2.305 ( 10.097 0.056 0.000) 10.097 2.335 ( 1.742 -0.703 0.000) 1.879 2.425 ( 3.480 0.762 0.000) 3.562 2.927 ( 8.269 -1.166 0.000) 8.351 3.526 ( 7.043 0.701 0.000) 7.077 3.678 ( -4.977 1.298 0.000) 5.143 3.729 ( -6.532 0.051 0.000) 6.532 3.793 ( 1.696 2.279 0.000) 2.841 4.931 ( 3.990 -1.831 0.000) 4.390 5.313 ( -8.323 -6.978 0.000) 10.861 5.386 ( 4.784 0.666 0.000) 4.830 6.845 ( -4.025 -0.179 0.000) 4.029 7.586 ( -0.372 -0.159 0.000) 0.404 8.222 ( -12.814 0.252 0.000) 12.816 9.507 ( 3.717 0.868 0.000) 3.817 10.229 ( -13.423 0.273 0.000) 13.426 11.463 ( -13.065 0.637 0.000) 13.080 11.955 ( -2.075 -0.147 0.000) 2.080 12.860 ( -21.131 -24.535 0.000) 32.381 13.102 ( -10.194 -2.865 0.000) 10.589 13.841 ( 5.607 0.238 0.000) 5.612 15.560 ( 4.875 2.981 0.000) 5.714 16.442 ( 21.441 10.096 0.000) 23.699 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( -0.000 14.481 0.000) 14.481 0.290 ( -0.000 17.146 0.000) 17.146 0.419 ( -0.000 24.857 0.000) 24.857 1.616 ( 0.000 -2.705 0.000) 2.705 1.820 ( 0.000 -2.216 0.000) 2.216 1.832 ( 0.000 -0.095 0.000) 0.095 2.231 ( 0.000 -0.017 0.000) 0.017 2.354 ( 0.000 -0.313 0.000) 0.313 2.449 ( -0.000 1.007 0.000) 1.007 2.501 ( 0.000 -3.484 0.000) 3.484 3.019 ( 0.000 -1.050 0.000) 1.050 3.578 ( -0.000 0.320 0.000) 0.320 3.643 ( 0.000 -1.123 0.000) 1.123 3.665 ( -0.000 0.049 0.000) 0.049 3.851 ( 0.000 -0.150 0.000) 0.150 5.004 ( -0.000 0.284 0.000) 0.284 5.119 ( 0.000 -0.412 0.000) 0.412 5.426 ( -0.000 0.520 0.000) 0.520 6.806 ( 0.000 -0.135 0.000) 0.135 7.583 ( 0.000 -0.115 0.000) 0.115 8.094 ( 0.000 -0.042 0.000) 0.042 9.537 ( -0.000 0.689 0.000) 0.689 10.095 ( -0.000 0.239 0.000) 0.239 11.101 ( -0.000 0.229 0.000) 0.229 11.935 ( 0.000 -0.125 0.000) 0.125 12.708 ( 0.000 -1.616 0.000) 1.616 12.995 ( -0.000 0.098 0.000) 0.098 13.893 ( -0.000 0.172 0.000) 0.172 15.586 ( -0.000 2.142 0.000) 2.142 16.737 ( 0.000 -0.998 0.000) 0.998 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 12.228 -0.000 0.000) 12.228 1.356 ( 17.244 -0.000 0.000) 17.244 1.684 ( -10.431 0.000 0.000) 10.431 1.762 ( -0.028 0.000 0.000) 0.028 1.834 ( -10.634 0.000 0.000) 10.634 1.921 ( 8.573 -0.000 0.000) 8.573 2.015 ( -3.786 0.000 0.000) 3.786 2.137 ( -5.917 0.000 0.000) 5.917 2.194 ( -3.978 0.000 0.000) 3.978 2.326 ( -0.425 0.000 0.000) 0.425 2.559 ( 2.447 -0.000 0.000) 2.447 3.346 ( 1.296 -0.000 0.000) 1.296 3.556 ( -0.673 0.000 0.000) 0.673 4.048 ( 2.768 -0.000 0.000) 2.768 4.447 ( 13.711 -0.000 0.000) 13.711 4.694 ( -2.640 0.000 0.000) 2.640 4.792 ( -12.479 0.000 0.000) 12.479 5.303 ( -2.017 0.000 0.000) 2.017 7.124 ( 1.924 -0.000 0.000) 1.924 7.609 ( 0.018 -0.000 0.000) 0.018 9.244 ( -1.545 0.000 0.000) 1.545 9.350 ( 13.127 -0.000 0.000) 13.127 10.667 ( -4.854 0.000 0.000) 4.854 11.353 ( 10.551 -0.000 0.000) 10.551 12.092 ( 0.908 -0.000 0.000) 0.908 13.263 ( -6.424 0.000 0.000) 6.424 13.516 ( 3.340 -0.000 0.000) 3.340 14.335 ( -7.788 0.000 0.000) 7.788 15.026 ( -0.604 0.000 0.000) 0.604 15.752 ( -0.111 0.000 0.000) 0.111 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -0.494 1.246 0.000) 1.340 1.525 ( -9.790 1.131 0.000) 9.855 1.596 ( 3.913 0.077 0.000) 3.914 1.739 ( 12.421 -0.015 0.000) 12.421 1.762 ( -0.592 -1.609 0.000) 1.714 1.928 ( -5.583 0.095 0.000) 5.584 2.020 ( -6.636 -1.394 0.000) 6.780 2.050 ( 5.177 0.492 0.000) 5.200 2.137 ( -1.421 -0.357 0.000) 1.465 2.385 ( 5.506 0.359 0.000) 5.517 2.497 ( -8.766 -0.117 0.000) 8.767 3.370 ( 2.190 2.098 0.000) 3.033 3.577 ( 1.716 -2.589 0.000) 3.106 4.062 ( -1.092 0.794 0.000) 1.350 4.439 ( -13.711 -0.057 0.000) 13.711 4.677 ( 0.761 -0.050 0.000) 0.763 4.808 ( 13.217 0.115 0.000) 13.218 5.287 ( 0.148 -0.133 0.000) 0.199 7.121 ( -2.154 -0.018 0.000) 2.154 7.607 ( -0.277 -0.019 0.000) 0.277 9.252 ( 2.440 0.062 0.000) 2.441 9.350 ( -12.648 -0.342 0.000) 12.652 10.825 ( 20.931 1.449 0.000) 20.981 11.352 ( -10.585 -0.007 0.000) 10.585 12.092 ( -0.990 -0.003 0.000) 0.990 13.269 ( 6.916 0.039 0.000) 6.916 13.521 ( -2.853 0.034 0.000) 2.854 13.967 ( -29.393 -3.407 0.000) 29.589 15.145 ( 11.175 2.147 0.000) 11.379 15.806 ( 5.811 -0.091 0.000) 5.812 ======================= Grid point 22 (16/125) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -4.099 6.408 0.000) 7.607 1.267 ( -12.350 4.181 0.000) 13.039 1.714 ( 0.994 -0.611 0.000) 1.167 1.747 ( -4.091 -2.063 0.000) 4.582 1.833 ( -1.054 -2.500 0.000) 2.714 1.883 ( -4.631 -0.724 0.000) 4.688 2.042 ( 10.814 -3.324 0.000) 11.313 2.119 ( 3.794 1.023 0.000) 3.930 2.157 ( 0.681 -0.325 0.000) 0.755 2.279 ( -10.674 -1.323 0.000) 10.756 2.516 ( 8.833 0.601 0.000) 8.854 3.400 ( 2.858 2.128 0.000) 3.564 3.651 ( 3.703 -2.056 0.000) 4.236 3.991 ( -5.346 1.192 0.000) 5.477 4.159 ( -14.671 -0.048 0.000) 14.671 4.719 ( 3.315 -0.520 0.000) 3.356 5.062 ( 12.740 0.339 0.000) 12.745 5.299 ( 0.327 -0.702 0.000) 0.774 7.049 ( -5.232 -0.087 0.000) 5.233 7.600 ( -0.497 -0.092 0.000) 0.506 8.992 ( -22.636 -0.081 0.000) 22.636 9.328 ( 5.359 0.339 0.000) 5.370 11.018 ( -22.383 0.021 0.000) 22.383 11.299 ( 29.200 6.484 0.000) 29.911 12.057 ( -2.547 -0.033 0.000) 2.547 13.355 ( -39.803 -11.624 0.000) 41.465 13.419 ( -8.076 -0.305 0.000) 8.082 13.470 ( 12.565 0.160 0.000) 12.566 15.347 ( 11.588 3.115 0.000) 11.999 15.973 ( 11.985 0.908 0.000) 12.019 ======================= Grid point 23 (17/125) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -10.181 7.871 0.000) 12.868 1.004 ( -3.863 12.435 0.000) 13.021 1.497 ( -16.165 4.738 0.000) 16.845 1.707 ( -7.402 -6.723 0.000) 10.000 1.799 ( -5.049 -3.321 0.000) 6.043 1.865 ( -3.200 -3.743 0.000) 4.925 2.084 ( 2.153 -0.494 0.000) 2.209 2.191 ( 3.139 0.403 0.000) 3.165 2.233 ( 6.301 -1.811 0.000) 6.556 2.319 ( 7.052 -0.979 0.000) 7.120 2.710 ( 11.210 -0.270 0.000) 11.213 3.445 ( 3.685 1.351 0.000) 3.925 3.739 ( 4.133 -0.205 0.000) 4.138 3.855 ( -7.774 0.521 0.000) 7.791 3.905 ( -11.685 0.012 0.000) 11.685 4.804 ( 4.781 -1.023 0.000) 4.889 5.269 ( 9.269 0.575 0.000) 9.287 5.298 ( -1.945 -1.910 0.000) 2.726 6.939 ( -6.000 -0.162 0.000) 6.003 7.590 ( -0.555 -0.157 0.000) 0.576 8.562 ( -21.356 0.149 0.000) 21.356 9.434 ( 5.908 0.701 0.000) 5.949 10.581 ( -21.990 0.152 0.000) 21.991 11.694 ( 15.851 13.302 0.000) 20.693 12.002 ( -3.069 -0.096 0.000) 3.071 12.727 ( -36.522 -23.265 0.000) 43.303 13.255 ( -9.061 0.005 0.000) 9.061 13.693 ( 10.459 0.243 0.000) 10.462 15.515 ( 8.743 3.382 0.000) 9.375 16.232 ( 16.315 2.353 0.000) 16.483 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -7.020 12.155 0.000) 14.037 0.763 ( -11.013 13.095 0.000) 17.110 1.109 ( -13.522 14.369 0.000) 19.731 1.601 ( -8.727 -7.585 0.000) 11.563 1.757 ( -2.688 -4.307 0.000) 5.077 1.835 ( -0.855 -0.226 0.000) 0.885 2.203 ( 3.989 -0.981 0.000) 4.108 2.263 ( 6.016 -3.936 0.000) 7.189 2.321 ( 2.287 -0.881 0.000) 2.450 2.439 ( 4.574 0.869 0.000) 4.656 2.906 ( 7.783 -1.273 0.000) 7.887 3.526 ( 5.090 -0.387 0.000) 5.104 3.693 ( -7.206 0.648 0.000) 7.235 3.730 ( -6.501 0.064 0.000) 6.501 3.815 ( 2.840 0.396 0.000) 2.867 4.911 ( 5.597 -0.653 0.000) 5.635 5.238 ( -7.029 -2.793 0.000) 7.564 5.398 ( 4.839 0.747 0.000) 4.897 6.842 ( -4.032 -0.204 0.000) 4.038 7.583 ( -0.367 -0.181 0.000) 0.409 8.224 ( -13.238 -0.011 0.000) 13.238 9.523 ( 3.829 0.985 0.000) 3.953 10.234 ( -13.333 0.310 0.000) 13.336 11.477 ( -26.853 0.968 0.000) 26.871 11.952 ( -2.115 -0.167 0.000) 2.122 12.573 ( 1.016 -11.420 0.000) 11.465 13.091 ( -7.838 -0.007 0.000) 7.838 13.845 ( 5.598 0.270 0.000) 5.605 15.615 ( 4.662 3.399 0.000) 5.770 16.528 ( 15.884 2.047 0.000) 16.015 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.000 13.369 0.000) 13.369 0.562 ( -0.000 15.432 0.000) 15.432 0.818 ( -0.000 22.968 0.000) 22.968 1.552 ( 0.000 -4.911 0.000) 4.911 1.767 ( 0.000 -4.079 0.000) 4.079 1.830 ( 0.000 -0.130 0.000) 0.130 2.230 ( 0.000 -0.032 0.000) 0.032 2.347 ( 0.000 -0.540 0.000) 0.540 2.415 ( 0.000 -6.783 0.000) 6.783 2.471 ( -0.000 1.493 0.000) 1.493 2.996 ( 0.000 -1.571 0.000) 1.571 3.586 ( -0.000 0.529 0.000) 0.529 3.618 ( 0.000 -1.737 0.000) 1.737 3.666 ( -0.000 0.078 0.000) 0.078 3.848 ( 0.000 -0.145 0.000) 0.145 5.010 ( -0.000 0.426 0.000) 0.426 5.110 ( 0.000 -0.648 0.000) 0.648 5.438 ( -0.000 0.785 0.000) 0.785 6.803 ( 0.000 -0.207 0.000) 0.207 7.581 ( 0.000 -0.177 0.000) 0.177 8.093 ( 0.000 -0.065 0.000) 0.065 9.552 ( -0.000 1.053 0.000) 1.053 10.101 ( -0.000 0.366 0.000) 0.366 11.106 ( -0.000 0.351 0.000) 0.351 11.932 ( 0.000 -0.192 0.000) 0.192 12.672 ( 0.000 -2.514 0.000) 2.514 12.997 ( -0.000 0.150 0.000) 0.150 13.897 ( -0.000 0.264 0.000) 0.264 15.632 ( -0.000 3.270 0.000) 3.270 16.715 ( 0.000 -1.511 0.000) 1.511 ======================= Grid point 30 (20/125) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -1.681 0.000 0.000) 1.681 1.304 ( -11.554 0.000 0.000) 11.554 1.709 ( 2.666 -0.000 0.000) 2.666 1.713 ( -5.042 0.000 0.000) 5.042 1.820 ( -3.630 0.000 0.000) 3.630 1.877 ( -7.268 0.000 0.000) 7.268 2.012 ( 13.244 -0.000 0.000) 13.244 2.128 ( 2.201 -0.000 0.000) 2.201 2.157 ( 4.676 -0.000 0.000) 4.676 2.266 ( -12.589 0.000 0.000) 12.589 2.521 ( 8.578 -0.000 0.000) 8.578 3.422 ( 2.278 -0.000 0.000) 2.278 3.629 ( 4.579 -0.000 0.000) 4.579 4.002 ( -5.600 0.000 0.000) 5.600 4.158 ( -14.640 0.000 0.000) 14.640 4.715 ( 3.191 -0.000 0.000) 3.191 5.065 ( 12.785 -0.000 0.000) 12.785 5.293 ( 0.098 -0.000 0.000) 0.098 7.048 ( -5.253 0.000 0.000) 5.253 7.599 ( -0.516 0.000 0.000) 0.516 8.991 ( -22.468 0.000 0.000) 22.468 9.330 ( 5.453 -0.000 0.000) 5.453 11.018 ( -22.350 0.000 0.000) 22.350 11.356 ( 31.212 -0.000 0.000) 31.212 12.057 ( -2.562 0.000 0.000) 2.562 13.252 ( -43.058 0.000 0.000) 43.058 13.419 ( -7.497 0.000 0.000) 7.497 13.471 ( 12.586 -0.000 0.000) 12.586 15.374 ( 11.222 -0.000 0.000) 11.222 15.980 ( 12.291 -0.000 0.000) 12.291 ======================= Grid point 32 (21/125) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -8.375 3.378 0.000) 9.030 1.191 ( 1.153 8.603 0.000) 8.680 1.510 ( -17.439 -4.118 0.000) 17.919 1.622 ( -7.834 -0.997 0.000) 7.897 1.754 ( -6.102 -1.689 0.000) 6.331 1.835 ( 0.896 -0.636 0.000) 1.099 2.074 ( -1.952 -0.479 0.000) 2.009 2.199 ( 1.850 0.357 0.000) 1.884 2.211 ( 7.255 -0.728 0.000) 7.291 2.306 ( 8.975 -0.526 0.000) 8.991 2.706 ( 10.506 -0.102 0.000) 10.507 3.463 ( 2.590 0.624 0.000) 2.665 3.729 ( 5.069 -0.576 0.000) 5.101 3.862 ( -8.469 0.271 0.000) 8.473 3.905 ( -11.644 0.007 0.000) 11.644 4.794 ( 4.993 -0.247 0.000) 4.999 5.276 ( 9.332 0.226 0.000) 9.334 5.277 ( -2.258 -0.582 0.000) 2.332 6.937 ( -6.020 -0.064 0.000) 6.020 7.589 ( -0.563 -0.062 0.000) 0.567 8.563 ( -21.425 -0.001 0.000) 21.425 9.443 ( 6.039 0.276 0.000) 6.046 10.583 ( -21.904 0.060 0.000) 21.904 11.896 ( 23.640 9.308 0.000) 25.407 12.001 ( -3.104 -0.037 0.000) 3.104 12.416 ( -44.202 -12.513 0.000) 45.939 13.257 ( -9.037 0.072 0.000) 9.037 13.696 ( 10.461 0.096 0.000) 10.462 15.556 ( 8.372 1.342 0.000) 8.479 16.253 ( 16.109 0.520 0.000) 16.117 ======================= Grid point 33 (22/125) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -4.921 8.102 0.000) 9.480 0.963 ( -15.187 10.632 0.000) 18.538 1.306 ( -2.847 6.919 0.000) 7.482 1.492 ( -7.003 -3.840 0.000) 7.987 1.686 ( -3.350 -3.834 0.000) 5.091 1.836 ( -0.289 0.391 0.000) 0.486 2.142 ( 4.889 -5.510 0.000) 7.366 2.226 ( 0.915 -0.496 0.000) 1.041 2.308 ( 2.776 -0.623 0.000) 2.845 2.452 ( 5.500 0.572 0.000) 5.530 2.888 ( 7.349 -0.798 0.000) 7.392 3.519 ( 3.505 -0.426 0.000) 3.531 3.701 ( -7.585 0.332 0.000) 7.592 3.731 ( -6.476 0.045 0.000) 6.476 3.814 ( 3.196 -0.232 0.000) 3.205 4.906 ( 6.572 -0.046 0.000) 6.572 5.207 ( -6.044 -1.080 0.000) 6.140 5.409 ( 4.886 0.482 0.000) 4.909 6.839 ( -4.039 -0.134 0.000) 4.041 7.580 ( -0.364 -0.118 0.000) 0.382 8.223 ( -13.351 -0.059 0.000) 13.351 9.537 ( 3.928 0.641 0.000) 3.980 10.238 ( -13.252 0.202 0.000) 13.254 11.492 ( -34.608 0.737 0.000) 34.616 11.949 ( -2.151 -0.108 0.000) 2.154 12.442 ( 14.509 -4.980 0.000) 15.340 13.092 ( -7.760 0.089 0.000) 7.761 13.849 ( 5.591 0.176 0.000) 5.594 15.664 ( 4.450 2.214 0.000) 4.970 16.542 ( 13.325 0.172 0.000) 13.326 ======================= Grid point 34 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -0.000 10.863 0.000) 10.863 0.793 ( -0.000 11.935 0.000) 11.935 1.169 ( -0.000 18.787 0.000) 18.787 1.460 ( 0.000 -5.797 0.000) 5.797 1.691 ( 0.000 -4.816 0.000) 4.816 1.830 ( -0.000 0.217 0.000) 0.217 2.230 ( 0.000 -0.032 0.000) 0.032 2.281 ( 0.000 -9.052 0.000) 9.052 2.338 ( 0.000 -0.540 0.000) 0.540 2.495 ( -0.000 1.263 0.000) 1.263 2.971 ( 0.000 -1.339 0.000) 1.339 3.590 ( 0.000 -1.516 0.000) 1.516 3.595 ( -0.000 0.506 0.000) 0.506 3.668 ( -0.000 0.073 0.000) 0.073 3.847 ( 0.000 -0.064 0.000) 0.064 5.017 ( -0.000 0.368 0.000) 0.368 5.099 ( 0.000 -0.587 0.000) 0.587 5.450 ( -0.000 0.680 0.000) 0.680 6.800 ( 0.000 -0.182 0.000) 0.182 7.578 ( 0.000 -0.156 0.000) 0.156 8.092 ( 0.000 -0.058 0.000) 0.058 9.569 ( -0.000 0.924 0.000) 0.924 10.107 ( -0.000 0.322 0.000) 0.322 11.111 ( -0.000 0.309 0.000) 0.309 11.929 ( 0.000 -0.169 0.000) 0.169 12.631 ( 0.000 -2.250 0.000) 2.250 12.999 ( -0.000 0.132 0.000) 0.132 13.901 ( -0.000 0.232 0.000) 0.232 15.685 ( -0.000 2.865 0.000) 2.865 16.691 ( 0.000 -1.310 0.000) 1.310 ======================= Grid point 41 (24/125) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -4.133 0.000 0.000) 4.133 1.072 ( -20.919 0.000 0.000) 20.919 1.317 ( 4.512 -0.000 0.000) 4.512 1.494 ( -5.094 0.000 0.000) 5.094 1.649 ( -3.730 0.000 0.000) 3.730 1.843 ( 0.258 -0.000 0.000) 0.258 2.083 ( 2.325 -0.000 0.000) 2.325 2.224 ( 0.724 -0.000 0.000) 0.724 2.303 ( 2.970 -0.000 0.000) 2.970 2.457 ( 5.853 -0.000 0.000) 5.853 2.881 ( 7.176 -0.000 0.000) 7.176 3.515 ( 2.893 -0.000 0.000) 2.893 3.704 ( -7.609 0.000 0.000) 7.609 3.731 ( -6.466 0.000 0.000) 6.466 3.812 ( 3.457 -0.000 0.000) 3.457 4.906 ( 6.821 -0.000 0.000) 6.821 5.199 ( -5.769 0.000 0.000) 5.769 5.413 ( 4.903 -0.000 0.000) 4.903 6.837 ( -4.041 0.000 0.000) 4.041 7.579 ( -0.362 0.000 0.000) 0.362 8.223 ( -13.361 0.000 0.000) 13.361 9.543 ( 3.967 -0.000 0.000) 3.967 10.240 ( -13.221 0.000 0.000) 13.221 11.499 ( -37.289 0.000 0.000) 37.289 11.949 ( -2.166 0.000 0.000) 2.166 12.401 ( 18.853 -0.000 0.000) 18.853 13.093 ( -7.773 0.000 0.000) 7.773 13.851 ( 5.588 -0.000 0.000) 5.588 15.683 ( 4.364 -0.000 0.000) 4.364 16.543 ( 12.633 -0.000 0.000) 12.633 ======================= Grid point 43 (25/125) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.000 4.891 0.000) 4.891 0.939 ( -0.000 4.993 0.000) 4.993 1.378 ( 0.000 -3.206 0.000) 3.206 1.408 ( -0.000 8.591 0.000) 8.591 1.624 ( 0.000 -2.565 0.000) 2.565 1.841 ( -0.000 0.952 0.000) 0.952 2.141 ( 0.000 -6.181 0.000) 6.181 2.229 ( 0.000 -0.013 0.000) 0.013 2.331 ( 0.000 -0.231 0.000) 0.231 2.510 ( -0.000 0.486 0.000) 0.486 2.955 ( 0.000 -0.517 0.000) 0.517 3.572 ( 0.000 -0.591 0.000) 0.591 3.601 ( -0.000 0.211 0.000) 0.211 3.668 ( -0.000 0.030 0.000) 0.030 3.846 ( 0.000 -0.013 0.000) 0.013 5.022 ( -0.000 0.144 0.000) 0.144 5.092 ( 0.000 -0.237 0.000) 0.237 5.459 ( -0.000 0.266 0.000) 0.266 6.798 ( 0.000 -0.072 0.000) 0.072 7.576 ( 0.000 -0.062 0.000) 0.062 8.091 ( 0.000 -0.023 0.000) 0.023 9.581 ( -0.000 0.364 0.000) 0.364 10.110 ( -0.000 0.127 0.000) 0.127 11.115 ( -0.000 0.122 0.000) 0.122 11.927 ( 0.000 -0.067 0.000) 0.067 12.604 ( 0.000 -0.899 0.000) 0.899 13.001 ( -0.000 0.052 0.000) 0.052 13.904 ( -0.000 0.092 0.000) 0.092 15.720 ( -0.000 1.129 0.000) 1.129 16.675 ( 0.000 -0.513 0.000) 0.513 ======================= Grid point 85 (26/125) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 0.000 0.000 17.620) 17.620 0.356 ( 0.000 0.000 18.386) 18.386 0.801 ( 0.000 0.000 38.605) 38.605 1.657 ( 0.000 0.000 1.998) 1.998 1.833 ( 0.000 0.000 0.021) 0.021 2.106 ( 0.000 0.000 -2.680) 2.680 2.153 ( 0.000 0.000 3.432) 3.432 2.213 ( 0.000 0.000 -1.968) 1.968 2.353 ( 0.000 0.000 -0.474) 0.474 2.399 ( 0.000 0.000 -4.268) 4.268 2.943 ( 0.000 0.000 -9.289) 9.289 3.617 ( 0.000 0.000 -3.565) 3.565 3.629 ( 0.000 0.000 5.501) 5.501 3.675 ( 0.000 0.000 1.068) 1.068 3.698 ( 0.000 0.000 3.753) 3.753 4.978 ( 0.000 0.000 -2.288) 2.288 5.082 ( 0.000 0.000 -4.111) 4.111 5.410 ( 0.000 0.000 -1.325) 1.325 7.016 ( 0.000 0.000 20.473) 20.473 7.758 ( 0.000 0.000 16.278) 16.278 8.133 ( 0.000 0.000 3.969) 3.969 10.126 ( 0.000 0.000 3.143) 3.143 11.008 ( 0.000 0.000 -8.671) 8.671 11.435 ( 0.000 0.000 -11.848) 11.848 11.999 ( 0.000 0.000 5.789) 5.789 12.955 ( 0.000 0.000 -3.963) 3.963 13.984 ( 0.000 0.000 9.106) 9.106 14.254 ( 0.000 0.000 7.172) 7.172 15.542 ( 0.000 0.000 -2.655) 2.655 15.929 ( 0.000 0.000 -4.758) 4.758 ======================= Grid point 86 (27/125) ======================= q-point: ( 0.11 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 9.847 -4.490 12.928) 16.860 0.648 ( 16.955 -3.348 13.444) 21.896 0.999 ( 18.654 -3.932 27.943) 33.826 1.725 ( 5.345 1.592 -2.524) 6.122 1.838 ( 0.959 0.207 -0.083) 0.984 2.068 ( 1.237 5.035 3.120) 6.051 2.160 ( -2.412 -1.187 -1.021) 2.875 2.196 ( -2.043 -1.616 -2.374) 3.524 2.345 ( -1.021 0.127 0.055) 1.030 2.377 ( -2.300 -0.288 -3.948) 4.578 2.858 ( -7.065 0.796 -7.569) 10.384 3.487 ( -7.345 -0.423 -0.063) 7.357 3.658 ( -1.007 0.753 0.802) 1.491 3.698 ( 1.071 -3.108 -2.616) 4.201 3.812 ( 9.320 -1.192 5.780) 11.031 4.931 ( -3.582 0.999 -2.931) 4.735 5.227 ( 8.337 1.385 -11.305) 14.115 5.373 ( -3.980 -0.153 -0.666) 4.038 7.059 ( 4.213 0.127 20.572) 20.999 7.752 ( -0.352 0.100 16.158) 16.163 8.251 ( 12.092 -0.158 3.756) 12.663 10.256 ( 13.330 -0.125 3.006) 13.665 10.604 ( -28.831 6.988 49.376) 57.602 11.347 ( -5.570 -0.125 -10.832) 12.181 11.871 ( -3.339 -1.381 -2.370) 4.321 13.020 ( 6.471 0.135 -4.316) 7.779 13.816 ( 3.204 38.643 15.070) 41.601 13.955 ( -5.581 2.786 11.173) 12.796 15.498 ( -4.954 -0.894 -2.830) 5.775 15.990 ( -8.372 -18.576 -9.431) 22.452 ======================= Grid point 87 (28/125) ======================= q-point: ( 0.22 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 11.895 -5.104 8.592) 15.536 0.957 ( 13.356 -4.724 14.698) 20.414 1.420 ( 18.445 -2.758 12.211) 22.292 1.775 ( 0.875 0.853 -1.289) 1.776 1.900 ( 6.416 1.456 0.430) 6.594 2.044 ( -4.771 -0.542 -2.676) 5.497 2.116 ( -0.616 1.526 -0.506) 1.722 2.171 ( 2.761 4.738 -0.301) 5.492 2.278 ( -5.899 0.288 -2.043) 6.249 2.349 ( -0.535 0.496 0.362) 0.814 2.687 ( -10.097 0.139 -3.185) 10.588 3.368 ( -5.289 -0.473 -2.256) 5.769 3.615 ( -3.518 -1.842 -2.182) 4.531 3.766 ( 4.524 0.474 -6.918) 8.279 4.026 ( 11.405 -2.766 8.582) 14.539 4.837 ( -4.850 1.376 -2.453) 5.606 5.261 ( -7.319 0.176 0.689) 7.354 5.300 ( 1.124 1.529 -7.653) 7.884 7.158 ( 5.952 0.239 20.766) 21.604 7.747 ( -0.184 0.029 15.222) 15.223 8.572 ( 20.691 -0.576 3.178) 20.941 10.138 ( -15.391 4.020 59.213) 61.313 10.603 ( 21.992 -0.177 2.683) 22.155 11.195 ( -15.047 -8.523 -9.434) 19.699 11.915 ( 5.397 0.181 -7.782) 9.472 13.173 ( 9.006 0.028 -5.195) 10.397 13.731 ( 7.353 18.334 4.242) 20.204 13.817 ( -1.058 9.494 7.647) 12.237 15.370 ( -9.583 -1.777 -3.249) 10.274 15.921 ( -9.984 -9.517 -8.405) 16.153 ======================= Grid point 88 (29/125) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 11.631 -4.123 6.420) 13.910 1.249 ( 13.521 -4.165 11.689) 18.352 1.684 ( 8.965 -0.211 1.353) 9.069 1.764 ( -1.636 0.501 -0.185) 1.721 1.879 ( -8.471 1.190 -1.526) 8.689 2.024 ( 1.681 0.360 5.364) 5.633 2.050 ( -3.454 0.272 -3.170) 4.696 2.148 ( -6.355 0.799 -1.926) 6.689 2.253 ( 4.901 4.779 -0.041) 6.846 2.359 ( 5.228 2.402 1.448) 5.933 2.508 ( -7.855 -1.375 2.364) 8.318 3.295 ( -3.080 -0.269 -4.259) 5.263 3.564 ( -3.134 -1.735 -6.866) 7.745 3.849 ( 4.554 1.143 -9.493) 10.591 4.282 ( 12.681 -3.088 9.452) 16.114 4.741 ( -3.921 0.861 -1.113) 4.166 5.088 ( -10.328 0.520 3.747) 10.999 5.288 ( -0.902 0.737 -4.148) 4.309 7.266 ( 5.184 0.218 20.925) 21.558 7.743 ( -0.252 0.001 14.006) 14.008 9.004 ( 23.089 -0.556 2.586) 23.240 9.906 ( -7.659 1.389 54.366) 54.921 10.923 ( -18.641 -7.599 -8.566) 21.877 11.044 ( 21.501 0.024 2.543) 21.651 12.016 ( 4.552 0.106 -4.228) 6.213 13.322 ( 5.145 0.047 -5.395) 7.455 13.578 ( -9.690 -0.446 8.404) 12.834 13.935 ( 20.005 18.282 -3.718) 27.354 15.172 ( -12.853 -2.789 -4.029) 13.755 15.801 ( -8.059 -4.215 -8.234) 12.268 ======================= Grid point 89 (30/125) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 8.340 -2.254 5.167) 10.067 1.528 ( 11.964 -2.712 7.321) 14.286 1.644 ( -7.566 1.644 2.009) 7.999 1.756 ( -5.098 0.319 -1.302) 5.271 1.805 ( 3.444 0.077 -2.578) 4.303 1.916 ( -4.836 1.817 -4.076) 6.580 2.044 ( -1.801 -0.544 7.133) 7.377 2.058 ( -1.995 0.588 -1.275) 2.439 2.255 ( 0.699 1.514 5.514) 5.761 2.392 ( -1.613 0.026 2.733) 3.173 2.510 ( 4.429 0.298 -0.152) 4.442 3.249 ( -1.563 0.084 -5.414) 5.635 3.534 ( -1.013 -0.717 -9.948) 10.025 3.906 ( 1.861 0.511 -10.996) 11.164 4.538 ( 10.774 -2.073 7.988) 13.571 4.684 ( -1.576 0.254 0.158) 1.604 4.878 ( -9.848 1.020 7.029) 12.142 5.268 ( -0.566 0.125 -2.176) 2.252 7.336 ( 2.097 0.089 21.225) 21.328 7.738 ( -0.179 -0.002 12.993) 12.994 9.377 ( 12.813 0.004 2.846) 13.125 9.810 ( -1.970 0.253 52.154) 52.192 10.642 ( -12.010 -3.029 -8.379) 14.954 11.376 ( 10.462 0.029 2.280) 10.707 12.073 ( 1.515 0.031 -1.952) 2.471 13.300 ( -4.450 -0.016 3.069) 5.406 13.511 ( 0.866 -0.175 -0.364) 0.955 14.158 ( 11.945 7.369 -5.493) 15.072 14.969 ( -8.776 -2.289 -5.041) 10.376 15.711 ( -3.191 -1.143 -8.305) 8.970 ======================= Grid point 95 (31/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 13.178 -0.000 9.925) 16.497 0.917 ( 14.222 -0.000 15.482) 21.023 1.395 ( 19.954 -0.000 13.001) 23.816 1.782 ( 0.204 -0.000 -1.252) 1.269 1.913 ( 6.489 -0.000 0.449) 6.504 2.039 ( -5.019 0.000 -2.538) 5.625 2.122 ( -3.817 0.000 -2.540) 4.585 2.221 ( 6.561 -0.000 1.072) 6.648 2.280 ( -5.676 0.000 -2.405) 6.164 2.352 ( -0.605 0.000 0.130) 0.619 2.690 ( -10.475 0.000 -3.035) 10.906 3.364 ( -5.099 0.000 -1.396) 5.287 3.596 ( -3.823 0.000 -1.049) 3.965 3.770 ( 5.311 -0.000 -7.038) 8.817 4.002 ( 11.406 -0.000 7.136) 13.455 4.849 ( -5.170 0.000 -2.785) 5.873 5.263 ( -7.460 0.000 1.527) 7.615 5.314 ( 0.791 -0.000 -9.387) 9.420 7.160 ( 5.934 -0.000 20.810) 21.639 7.747 ( -0.213 0.000 15.139) 15.140 8.567 ( 20.626 -0.000 3.330) 20.893 10.178 ( -17.827 0.000 61.348) 63.886 10.601 ( 21.987 -0.000 2.594) 22.139 11.118 ( -14.492 0.000 -9.383) 17.264 11.917 ( 5.503 -0.000 -7.663) 9.435 13.173 ( 8.917 -0.000 -5.199) 10.322 13.777 ( -10.202 0.000 8.970) 13.585 14.043 ( 6.147 -0.000 -0.703) 6.187 15.356 ( -9.567 0.000 -3.021) 10.032 15.817 ( -5.023 0.000 -6.052) 7.865 ======================= Grid point 96 (32/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 13.192 -1.438 7.500) 15.243 1.200 ( 14.803 -1.569 12.256) 19.282 1.679 ( 10.112 -0.244 2.756) 10.484 1.770 ( -1.097 0.232 -0.905) 1.441 1.891 ( -9.801 0.309 -1.312) 9.893 2.023 ( 3.385 -0.190 6.500) 7.331 2.053 ( -4.051 0.046 -2.848) 4.952 2.159 ( -6.285 0.362 -3.921) 7.417 2.321 ( -0.167 2.725 1.989) 3.378 2.386 ( 8.683 0.495 -2.187) 8.968 2.493 ( -9.080 -0.285 3.115) 9.603 3.297 ( -2.075 0.280 -3.685) 4.238 3.533 ( -3.297 -1.391 -4.992) 6.142 3.863 ( 4.281 0.431 -9.537) 10.462 4.245 ( 13.399 -1.222 7.022) 15.177 4.752 ( -4.473 0.375 -1.606) 4.768 5.095 ( -9.963 0.236 4.884) 11.098 5.297 ( -1.662 0.288 -5.042) 5.316 7.268 ( 5.118 0.103 21.019) 21.633 7.743 ( -0.261 0.002 13.873) 13.876 8.997 ( 23.389 -0.275 2.728) 23.549 9.924 ( -9.082 0.686 56.396) 57.127 10.829 ( -15.665 -3.142 -8.350) 18.028 11.045 ( 21.832 0.015 2.658) 21.994 12.017 ( 4.459 0.041 -4.165) 6.102 13.322 ( 5.276 0.018 -5.231) 7.430 13.572 ( -9.840 -0.194 8.318) 12.887 14.170 ( 10.886 8.248 -5.996) 14.916 15.144 ( -12.527 -0.690 -3.614) 13.056 15.735 ( -4.949 -2.748 -7.328) 9.260 ======================= Grid point 97 (33/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 10.606 -1.260 5.714) 12.113 1.490 ( 13.616 -1.716 8.076) 15.923 1.673 ( -8.665 1.759 1.296) 8.937 1.752 ( -3.857 -0.885 -1.435) 4.209 1.805 ( 2.936 0.108 -1.860) 3.477 1.941 ( -6.254 1.098 -5.447) 8.366 2.034 ( -1.131 -0.409 9.407) 9.483 2.067 ( -2.859 0.229 -2.771) 3.988 2.278 ( -1.856 1.110 5.305) 5.728 2.392 ( -1.724 -0.032 4.757) 5.060 2.519 ( 4.117 0.657 -2.092) 4.665 3.267 ( -0.318 1.769 -5.279) 5.577 3.504 ( -1.321 -2.531 -8.540) 9.005 3.914 ( 1.178 0.354 -11.351) 11.417 4.510 ( 12.497 -1.192 5.808) 13.832 4.688 ( -1.879 0.198 -0.147) 1.895 4.894 ( -9.893 0.783 8.660) 13.171 5.268 ( -0.956 -0.079 -2.569) 2.742 7.338 ( 1.983 0.089 21.294) 21.386 7.738 ( -0.180 -0.004 12.917) 12.918 9.377 ( 13.108 -0.028 2.739) 13.391 9.810 ( -2.905 -0.121 53.051) 53.130 10.601 ( -7.253 -1.715 -8.186) 11.071 11.376 ( 10.432 0.030 2.302) 10.683 12.074 ( 1.470 0.020 -1.938) 2.432 13.299 ( -4.501 -0.015 3.229) 5.539 13.509 ( 1.210 -0.103 -0.483) 1.307 14.252 ( -0.471 3.589 -5.917) 6.936 14.957 ( -4.271 0.570 -5.208) 6.759 15.688 ( -1.374 -1.432 -8.073) 8.313 ======================= Grid point 98 (34/125) ======================= q-point: (-0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -4.808 2.486 4.575) 7.087 1.572 ( -9.227 2.341 6.508) 11.531 1.621 ( 5.635 -1.023 2.208) 6.138 1.746 ( 5.295 -0.886 -0.425) 5.385 1.801 ( -3.875 -0.252 -4.081) 5.634 1.883 ( 3.180 -2.129 -2.981) 4.850 2.034 ( -0.726 -1.091 -1.019) 1.660 2.066 ( 3.966 0.991 6.991) 8.098 2.232 ( -2.786 -1.196 5.886) 6.621 2.393 ( 0.209 0.194 0.934) 0.976 2.509 ( -3.585 0.117 1.520) 3.896 3.266 ( 2.131 1.974 -5.808) 6.494 3.523 ( 1.225 -1.941 -9.778) 10.044 3.898 ( -2.694 -0.368 -11.878) 12.185 4.573 ( -8.669 2.018 10.238) 13.566 4.680 ( 1.181 -0.153 0.332) 1.236 4.863 ( 9.575 -0.746 5.531) 11.083 5.264 ( 0.205 -0.344 -2.078) 2.116 7.335 ( -2.223 -0.035 21.206) 21.322 7.738 ( 0.181 -0.002 13.072) 13.073 9.377 ( -12.663 -0.053 2.821) 12.974 9.802 ( 1.519 -0.575 51.662) 51.688 10.694 ( 16.955 3.005 -8.894) 19.380 11.375 ( -10.485 -0.007 2.278) 10.729 12.073 ( -1.565 -0.027 -1.973) 2.519 13.300 ( 4.395 0.009 2.878) 5.254 13.514 ( -0.485 0.170 -0.207) 0.554 14.030 ( -22.533 -7.314 -4.043) 24.033 15.024 ( 11.126 3.766 -6.050) 13.212 15.722 ( 4.726 0.281 -8.341) 9.591 ======================= Grid point 99 (35/125) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -8.775 6.075 4.736) 11.676 1.330 ( -11.429 5.264 11.139) 16.805 1.680 ( -6.917 -0.905 -1.150) 7.070 1.755 ( 1.319 -0.659 0.093) 1.477 1.846 ( 6.207 -2.981 -1.513) 7.050 2.001 ( 0.613 -2.148 2.610) 3.436 2.041 ( 2.245 -1.099 -2.702) 3.681 2.140 ( 4.794 0.242 1.482) 5.023 2.188 ( -6.512 -2.557 0.211) 6.999 2.319 ( -3.720 -2.226 2.707) 5.111 2.532 ( 6.816 1.387 2.344) 7.340 3.308 ( 3.451 1.302 -5.150) 6.335 3.578 ( 3.647 -0.048 -8.024) 8.814 3.828 ( -5.010 -1.296 -10.073) 11.324 4.338 ( -12.064 3.394 12.601) 17.773 4.726 ( 3.231 -0.813 -0.519) 3.372 5.079 ( 10.857 -0.470 2.199) 11.088 5.274 ( 0.056 -0.873 -3.320) 3.433 7.262 ( -5.274 -0.190 20.832) 21.490 7.743 ( 0.249 0.003 14.213) 14.215 9.013 ( -22.694 0.430 2.603) 22.847 9.884 ( 6.371 -1.187 52.257) 52.657 11.042 ( -20.601 0.650 1.880) 20.697 11.063 ( 22.078 7.772 -9.220) 25.156 12.014 ( -4.723 -0.127 -4.331) 6.409 13.321 ( -4.953 -0.054 -5.644) 7.509 13.577 ( -0.527 -3.552 6.148) 7.120 13.630 ( -19.430 -14.044 1.466) 24.019 15.229 ( 12.567 3.748 -5.136) 14.084 15.858 ( 10.385 2.502 -8.731) 13.796 ======================= Grid point 100 (36/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -8.809 9.011 5.713) 13.836 1.063 ( -11.361 7.598 13.197) 18.999 1.476 ( -14.583 3.478 9.627) 17.817 1.748 ( -3.780 -2.765 -1.558) 4.936 1.869 ( -5.378 -1.986 0.571) 5.761 2.022 ( -4.418 -7.809 3.849) 9.763 2.053 ( 2.249 0.409 -2.241) 3.201 2.136 ( 4.735 -0.568 -4.342) 6.450 2.273 ( 6.376 -0.273 -1.057) 6.469 2.335 ( 1.344 -1.067 0.812) 1.899 2.689 ( 9.292 0.328 -2.858) 9.728 3.377 ( 4.962 0.569 -3.684) 6.206 3.644 ( 3.055 1.530 -3.923) 5.202 3.753 ( -2.995 -1.095 -6.634) 7.361 4.082 ( -11.674 3.473 11.380) 16.669 4.810 ( 4.311 -1.629 -1.807) 4.950 5.255 ( 3.933 -0.791 -2.956) 4.983 5.275 ( 1.663 -1.105 -2.817) 3.453 7.153 ( -5.977 -0.285 20.675) 21.524 7.746 ( 0.142 -0.013 15.445) 15.446 8.583 ( -20.873 0.635 3.053) 21.105 10.070 ( 11.696 -3.691 55.653) 56.988 10.606 ( -21.921 0.208 2.774) 22.097 11.368 ( 14.861 11.583 -10.662) 21.649 11.910 ( -5.083 -0.426 -8.218) 9.672 13.161 ( -13.257 -4.623 -2.511) 14.263 13.265 ( -23.517 -24.863 2.893) 34.345 13.799 ( 10.403 0.444 9.938) 14.394 15.412 ( 9.369 3.056 -4.173) 10.702 16.057 ( 13.921 6.098 -10.250) 18.332 ======================= Grid point 101 (37/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -7.373 10.722 8.552) 15.571 0.749 ( -15.552 8.297 10.843) 20.695 1.113 ( -14.313 9.071 24.029) 29.403 1.675 ( -5.748 -4.240 -1.192) 7.241 1.832 ( -0.536 -0.466 -0.037) 0.711 1.970 ( -3.850 -6.261 8.973) 11.599 2.165 ( 4.944 -0.327 -4.892) 6.963 2.214 ( 3.129 -0.028 -5.505) 6.333 2.341 ( 1.151 -0.380 0.349) 1.262 2.386 ( 3.093 0.706 -4.026) 5.125 2.842 ( 6.129 -0.788 -7.869) 10.006 3.489 ( 6.735 -0.268 -1.895) 7.001 3.654 ( -0.042 0.083 -0.023) 0.095 3.748 ( 1.402 2.301 -2.729) 3.835 3.851 ( -9.432 2.953 7.715) 12.538 4.905 ( 3.929 -1.726 -2.502) 4.968 5.195 ( -7.376 -2.099 -7.896) 11.008 5.377 ( 4.099 0.307 -1.048) 4.242 7.056 ( -4.131 -0.249 20.590) 21.001 7.750 ( 0.202 -0.127 16.362) 16.363 8.254 ( -12.453 0.254 3.616) 12.970 10.260 ( -13.259 0.314 3.076) 13.615 10.433 ( 21.992 -11.190 57.751) 62.802 11.353 ( -10.201 0.625 -9.654) 14.059 11.908 ( 5.852 2.780 -3.116) 7.189 12.985 ( -10.789 -13.124 4.876) 17.675 13.103 ( -16.888 -25.513 8.811) 31.839 13.953 ( 5.899 0.478 10.409) 11.974 15.526 ( 4.919 2.388 -3.489) 6.486 16.264 ( 14.587 11.051 -15.466) 23.960 ======================= Grid point 102 (38/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -0.000 7.790 14.924) 16.835 0.448 ( -0.000 11.524 12.130) 16.731 0.890 ( -0.000 9.898 34.056) 35.465 1.636 ( 0.000 -2.540 2.129) 3.314 1.831 ( 0.000 -0.210 -0.029) 0.212 1.989 ( 0.000 -7.140 9.462) 11.854 2.213 ( -0.000 0.021 -1.917) 1.917 2.240 ( -0.000 3.071 -10.706) 11.138 2.355 ( -0.000 0.076 -0.825) 0.828 2.407 ( -0.000 0.972 -4.321) 4.429 2.918 ( 0.000 -2.011 -9.339) 9.553 3.616 ( 0.000 -1.257 -3.087) 3.333 3.631 ( -0.000 0.251 5.448) 5.454 3.704 ( -0.000 2.017 2.282) 3.046 3.744 ( -0.000 5.106 -0.627) 5.144 4.970 ( 0.000 -0.723 -2.501) 2.603 5.079 ( 0.000 -0.404 -4.103) 4.123 5.413 ( -0.000 0.327 -1.480) 1.516 7.015 ( 0.000 -0.114 20.490) 20.490 7.755 ( 0.000 -0.290 16.560) 16.562 8.132 ( 0.000 -0.035 3.974) 3.975 10.128 ( -0.000 0.274 3.172) 3.184 11.009 ( -0.000 0.184 -8.701) 8.703 11.134 ( 0.000 -31.415 35.285) 47.244 11.998 ( 0.000 -0.072 5.827) 5.828 12.955 ( -0.000 0.101 -3.960) 3.961 13.199 ( 0.000 -59.516 43.789) 73.889 14.008 ( -0.000 0.038 10.811) 10.811 15.556 ( -0.000 1.698 -3.035) 3.478 16.328 ( -0.000 18.734 -24.953) 31.203 ======================= Grid point 105 (39/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 11.369 -0.000 5.930) 12.823 1.475 ( 14.162 -0.000 8.366) 16.448 1.692 ( -9.770 0.000 0.766) 9.800 1.738 ( -2.570 0.000 -1.007) 2.760 1.807 ( 2.781 -0.000 -1.852) 3.341 1.950 ( -6.820 0.000 -6.279) 9.270 2.031 ( -0.520 0.000 10.139) 10.153 2.068 ( -3.385 0.000 -2.849) 4.425 2.288 ( -3.206 0.000 5.256) 6.157 2.392 ( -1.125 0.000 5.554) 5.667 2.526 ( 3.494 -0.000 -2.870) 4.521 3.288 ( 0.568 -0.000 -5.401) 5.430 3.475 ( -1.750 0.000 -7.478) 7.680 3.917 ( 0.934 -0.000 -11.773) 11.810 4.500 ( 13.152 -0.000 4.917) 14.041 4.689 ( -2.005 0.000 -0.308) 2.028 4.901 ( -9.869 0.000 9.385) 13.619 5.267 ( -1.127 0.000 -2.814) 3.031 7.339 ( 1.937 -0.000 21.335) 21.423 7.738 ( -0.181 0.000 12.886) 12.887 9.377 ( 13.273 -0.000 2.657) 13.536 9.809 ( -3.407 0.000 53.530) 53.639 10.587 ( -5.270 0.000 -8.170) 9.722 11.376 ( 10.419 -0.000 2.315) 10.673 12.074 ( 1.451 -0.000 -1.933) 2.417 13.299 ( -4.521 0.000 3.289) 5.591 13.508 ( 1.347 -0.000 -0.525) 1.446 14.280 ( -6.005 0.000 -5.713) 8.288 14.966 ( -2.198 0.000 -5.741) 6.147 15.674 ( -0.393 0.000 -7.891) 7.901 ======================= Grid point 106 (40/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -1.397 1.187 4.268) 4.645 1.598 ( -6.773 0.711 6.143) 9.171 1.612 ( 3.696 -0.119 1.617) 4.036 1.729 ( 3.802 -0.872 0.432) 3.925 1.807 ( -5.082 1.010 -6.310) 8.165 1.848 ( 3.379 -1.860 -1.237) 4.051 2.021 ( -1.920 -0.432 -0.896) 2.162 2.079 ( 4.914 0.440 7.392) 8.887 2.218 ( -3.865 -0.431 6.175) 7.298 2.397 ( -0.907 0.150 0.100) 0.924 2.512 ( -2.858 0.095 2.281) 3.658 3.303 ( 1.864 1.837 -6.268) 6.793 3.484 ( 1.875 -1.949 -8.707) 9.117 3.894 ( -3.230 -0.119 -13.071) 13.464 4.598 ( -7.119 0.838 11.531) 13.578 4.679 ( 0.809 -0.039 0.337) 0.878 4.855 ( 9.222 -0.258 4.794) 10.397 5.259 ( 0.021 -0.198 -2.204) 2.213 7.335 ( -2.308 -0.003 21.226) 21.351 7.738 ( 0.185 -0.002 13.120) 13.122 9.376 ( -12.660 -0.035 2.738) 12.953 9.794 ( 1.570 -0.300 51.619) 51.644 10.732 ( 19.941 1.264 -9.412) 22.087 11.375 ( -10.488 0.003 2.291) 10.735 12.072 ( -1.598 -0.011 -1.990) 2.552 13.300 ( 4.366 0.004 2.751) 5.160 13.516 ( -0.244 0.071 -0.095) 0.271 13.940 ( -27.917 -2.983 -2.846) 28.220 15.074 ( 11.257 1.784 -7.038) 13.395 15.723 ( 5.670 -0.053 -8.269) 10.026 ======================= Grid point 107 (41/125) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -5.102 5.872 3.237) 8.426 1.410 ( -9.253 3.766 11.477) 15.216 1.656 ( -5.758 -1.579 -4.438) 7.440 1.733 ( -1.898 -2.327 -0.702) 3.084 1.790 ( 4.494 -2.715 -0.604) 5.285 1.975 ( -0.946 -0.665 2.862) 3.087 2.016 ( 4.931 -1.654 -3.220) 6.117 2.157 ( 3.901 1.203 3.603) 5.445 2.165 ( -5.036 -0.430 0.607) 5.091 2.287 ( -4.467 -1.653 2.929) 5.592 2.551 ( 6.432 0.821 2.725) 7.034 3.333 ( 2.799 1.524 -6.085) 6.869 3.566 ( 4.937 -1.175 -7.542) 9.091 3.810 ( -5.465 -0.783 -11.241) 12.524 4.386 ( -11.989 2.117 14.979) 19.302 4.716 ( 2.809 -0.430 -0.187) 2.848 5.073 ( 11.313 -0.244 0.991) 11.359 5.261 ( -0.446 -0.602 -3.020) 3.112 7.260 ( -5.349 -0.098 20.798) 21.475 7.743 ( 0.255 0.004 14.399) 14.401 9.018 ( -22.387 0.183 2.794) 22.562 9.868 ( 5.775 -0.625 50.970) 51.300 11.043 ( -22.087 -0.017 2.469) 22.224 11.184 ( 27.364 5.649 -11.528) 30.226 12.012 ( -4.928 -0.090 -4.434) 6.629 13.320 ( -4.799 -0.036 -5.855) 7.571 13.366 ( -36.700 -10.953 1.035) 38.314 13.599 ( 10.185 0.276 8.910) 13.535 15.285 ( 11.911 2.584 -6.238) 13.692 15.885 ( 11.468 0.928 -8.813) 14.493 ======================= Grid point 108 (42/125) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -5.203 10.960 3.149) 12.534 1.196 ( -8.884 7.919 12.695) 17.401 1.514 ( -10.538 0.546 4.386) 11.427 1.670 ( -8.371 -6.714 -1.760) 10.874 1.843 ( -2.028 -1.100 0.729) 2.419 1.912 ( -4.731 -4.519 5.699) 8.677 2.056 ( 0.200 -0.123 -2.227) 2.240 2.127 ( 4.724 -0.459 -4.636) 6.634 2.270 ( 6.805 0.068 -0.295) 6.812 2.316 ( 2.500 -1.212 1.608) 3.210 2.697 ( 8.636 0.536 -1.818) 8.842 3.386 ( 3.881 0.471 -4.903) 6.271 3.664 ( 3.460 0.941 -4.611) 5.841 3.731 ( -1.967 -1.466 -6.434) 6.886 4.131 ( -12.591 2.298 13.763) 18.795 4.788 ( 4.106 -0.952 -1.416) 4.447 5.237 ( -1.741 -1.025 -4.801) 5.209 5.266 ( 7.190 -0.219 -0.713) 7.228 7.149 ( -5.997 -0.203 20.615) 21.470 7.746 ( 0.125 0.007 15.720) 15.721 8.591 ( -21.067 0.386 3.189) 21.310 10.023 ( 9.493 -2.026 52.925) 53.808 10.610 ( -21.782 0.160 2.813) 21.963 11.563 ( 14.482 11.530 -12.886) 22.555 11.899 ( -4.702 -1.038 -9.298) 10.471 12.813 ( -32.789 -21.464 8.327) 40.065 13.184 ( -8.343 -0.117 -6.183) 10.385 13.808 ( 10.546 0.489 10.252) 14.716 15.463 ( 8.926 2.749 -5.299) 10.738 16.125 ( 14.757 2.462 -10.526) 18.293 ======================= Grid point 109 (43/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -6.983 12.472 5.217) 15.216 0.909 ( -12.384 10.579 8.574) 18.406 1.269 ( -8.626 8.637 17.819) 21.599 1.589 ( -5.339 -5.978 0.284) 8.020 1.820 ( -0.827 -1.337 1.141) 1.942 1.869 ( -3.483 -5.113 6.798) 9.192 2.144 ( 5.156 -2.505 -6.183) 8.431 2.201 ( 2.425 -0.940 -3.991) 4.763 2.334 ( 1.078 -0.394 0.912) 1.466 2.399 ( 4.225 0.788 -4.152) 5.976 2.836 ( 5.591 -0.043 -7.003) 8.961 3.480 ( 5.735 -0.807 -2.747) 6.410 3.655 ( -0.728 -0.005 -0.766) 1.057 3.776 ( 2.540 1.343 -1.399) 3.196 3.890 ( -10.114 1.537 9.412) 13.902 4.882 ( 4.732 -1.010 -2.595) 5.490 5.165 ( -6.323 -1.473 -5.924) 8.789 5.382 ( 4.284 0.309 -1.693) 4.617 7.052 ( -4.052 -0.228 20.589) 20.985 7.748 ( 0.105 -0.044 16.635) 16.636 8.258 ( -12.855 0.155 3.652) 13.365 10.266 ( -12.960 0.318 3.538) 13.438 10.280 ( 14.465 -6.831 58.809) 60.946 11.367 ( -21.991 0.962 -8.578) 23.625 11.958 ( 5.718 3.295 -2.661) 7.115 12.574 ( -11.268 -20.769 4.753) 24.103 13.035 ( -6.911 -0.141 -5.146) 8.618 13.962 ( 5.892 0.569 10.737) 12.261 15.570 ( 4.724 2.723 -4.550) 7.102 16.374 ( 12.945 3.414 -14.509) 19.742 ======================= Grid point 110 (44/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -0.000 10.231 10.110) 14.384 0.678 ( -0.000 15.180 7.008) 16.720 1.091 ( -0.000 13.123 25.321) 28.519 1.576 ( 0.000 -4.564 2.537) 5.222 1.825 ( 0.000 -0.805 0.164) 0.822 1.880 ( 0.000 -6.084 9.013) 10.874 2.213 ( -0.000 0.013 -1.809) 1.809 2.241 ( 0.000 -2.471 -11.588) 11.848 2.350 ( 0.000 -0.615 -0.604) 0.862 2.428 ( -0.000 1.458 -4.428) 4.662 2.894 ( 0.000 -0.784 -9.393) 9.426 3.587 ( 0.000 -1.951 -2.518) 3.185 3.637 ( -0.000 0.416 5.305) 5.322 3.731 ( -0.000 1.238 4.365) 4.537 3.812 ( -0.000 2.679 -1.246) 2.955 4.960 ( 0.000 -0.433 -3.566) 3.592 5.070 ( 0.000 -0.634 -4.082) 4.131 5.420 ( -0.000 0.431 -1.922) 1.969 7.013 ( 0.000 -0.175 20.533) 20.534 7.751 ( 0.000 -0.167 16.901) 16.902 8.132 ( 0.000 -0.054 3.989) 3.989 10.134 ( -0.000 0.419 3.244) 3.271 10.658 ( 0.000 -21.684 71.696) 74.903 11.013 ( -0.000 0.281 -8.777) 8.782 11.996 ( 0.000 -0.110 5.924) 5.925 12.631 ( 0.000 -17.615 3.042) 17.876 12.958 ( -0.000 0.155 -3.953) 3.956 14.015 ( -0.000 0.547 10.852) 10.866 15.594 ( -0.000 2.604 -3.959) 4.739 16.490 ( -0.000 4.053 -19.560) 19.976 ======================= Grid point 115 (45/125) ======================= q-point: (-0.67 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -2.556 0.000 2.661) 3.690 1.440 ( -8.503 0.000 11.917) 14.640 1.643 ( -5.489 0.000 -6.462) 8.478 1.701 ( -5.316 0.000 -0.565) 5.346 1.770 ( 4.750 -0.000 -0.255) 4.757 1.973 ( -3.595 0.000 4.092) 5.447 1.998 ( 8.193 -0.000 -4.062) 9.145 2.158 ( -1.046 0.000 2.297) 2.524 2.174 ( 1.225 -0.000 2.338) 2.639 2.271 ( -5.639 0.000 3.051) 6.411 2.558 ( 6.344 -0.000 2.938) 6.992 3.348 ( 2.115 -0.000 -6.605) 6.935 3.553 ( 5.852 -0.000 -6.941) 9.079 3.804 ( -5.651 0.000 -11.849) 13.127 4.404 ( -12.075 0.000 15.859) 19.932 4.712 ( 2.697 -0.000 -0.112) 2.699 5.071 ( 11.495 -0.000 0.548) 11.509 5.256 ( -0.595 0.000 -2.996) 3.054 7.259 ( -5.380 0.000 20.795) 21.479 7.743 ( 0.259 -0.000 14.474) 14.476 9.020 ( -22.272 0.000 2.907) 22.461 9.863 ( 5.632 -0.000 50.556) 50.869 11.042 ( -21.992 0.000 2.430) 22.126 11.233 ( 28.942 -0.000 -12.315) 31.453 12.011 ( -5.035 0.000 -4.479) 6.738 13.272 ( -39.279 0.000 1.914) 39.326 13.320 ( -4.719 0.000 -5.946) 7.591 13.602 ( 10.288 -0.000 8.990) 13.663 15.307 ( 11.585 -0.000 -6.689) 13.377 15.892 ( 11.779 -0.000 -8.796) 14.701 ======================= Grid point 117 (46/125) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.734 9.001 1.699) 9.190 1.297 ( -5.565 2.672 15.108) 16.321 1.490 ( -13.907 -2.222 -1.626) 14.177 1.554 ( -7.918 -5.571 -2.671) 10.043 1.831 ( 0.920 -0.351 0.186) 1.002 1.876 ( -6.109 -0.492 8.121) 10.174 2.051 ( -2.932 -0.321 -1.904) 3.510 2.122 ( 4.927 -0.145 -4.855) 6.919 2.275 ( 7.491 0.368 -1.497) 7.648 2.298 ( 2.920 -0.825 3.703) 4.788 2.704 ( 8.336 0.257 -0.897) 8.388 3.392 ( 2.866 0.190 -5.698) 6.381 3.678 ( 5.731 0.635 -4.119) 7.087 3.709 ( -3.052 -1.013 -6.873) 7.588 4.156 ( -13.445 0.739 15.090) 20.224 4.779 ( 4.141 -0.258 -1.327) 4.356 5.225 ( -2.917 -0.372 -4.400) 5.292 5.264 ( 8.410 -0.048 -1.289) 8.508 7.147 ( -6.011 -0.072 20.598) 21.457 7.746 ( 0.124 0.006 15.910) 15.910 8.596 ( -21.172 0.118 3.374) 21.440 10.001 ( 8.615 -0.607 51.526) 52.245 10.611 ( -21.678 0.060 2.822) 21.861 11.733 ( 19.404 7.905 -15.484) 26.053 11.869 ( -7.567 -2.652 -11.109) 13.701 12.551 ( -35.959 -8.895 11.347) 38.741 13.184 ( -8.293 0.012 -6.292) 10.410 13.814 ( 10.562 0.195 10.448) 14.858 15.496 ( 8.594 1.092 -6.038) 10.559 16.149 ( 14.797 0.600 -10.414) 18.104 ======================= Grid point 118 (47/125) ======================= q-point: (-0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -12.618 10.103 3.609) 16.563 1.088 ( -5.955 10.652 9.314) 15.352 1.353 ( -2.503 -0.137 8.713) 9.066 1.491 ( -4.011 -5.033 1.324) 6.571 1.777 ( -4.227 -1.972 7.434) 8.776 1.834 ( -0.500 -0.133 -0.001) 0.517 2.083 ( 2.897 -4.196 -4.897) 7.069 2.192 ( 2.320 -0.238 -3.016) 3.813 2.329 ( 1.024 -0.215 1.491) 1.821 2.410 ( 5.187 0.521 -4.275) 6.742 2.838 ( 5.423 0.258 -5.462) 7.702 3.466 ( 4.897 -0.688 -3.113) 5.844 3.654 ( -1.150 -0.129 -1.622) 1.993 3.794 ( 4.162 0.822 -0.447) 4.266 3.903 ( -11.705 0.268 11.125) 16.151 4.871 ( 5.290 -0.313 -2.987) 6.083 5.146 ( -5.764 -0.748 -5.235) 7.822 5.386 ( 4.434 0.191 -2.300) 4.999 7.049 ( -4.013 -0.134 20.597) 20.984 7.748 ( 0.071 -0.001 16.894) 16.894 8.260 ( -13.104 0.057 3.776) 13.637 10.202 ( 11.182 -2.807 57.495) 58.639 10.271 ( -13.071 0.226 3.184) 13.455 11.382 ( -28.483 0.745 -7.744) 29.527 12.020 ( 1.386 4.175 0.499) 4.427 12.310 ( 1.956 -11.781 -7.272) 13.982 13.035 ( -6.747 0.046 -5.223) 8.532 13.970 ( 5.868 0.356 11.017) 12.487 15.609 ( 4.536 1.777 -5.476) 7.330 16.405 ( 11.612 0.827 -13.355) 17.717 ======================= Grid point 119 (48/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -0.000 9.113 6.833) 11.390 0.930 ( -0.000 14.770 7.089) 16.384 1.289 ( -0.000 9.401 15.335) 17.987 1.492 ( 0.000 -5.271 3.238) 6.187 1.767 ( 0.000 -5.040 6.483) 8.211 1.830 ( 0.000 -0.375 0.476) 0.606 2.169 ( 0.000 -5.812 -8.759) 10.512 2.213 ( 0.000 -0.001 -1.715) 1.715 2.341 ( 0.000 -0.408 0.020) 0.409 2.452 ( -0.000 1.248 -4.515) 4.684 2.890 ( -0.000 0.107 -8.076) 8.076 3.555 ( 0.000 -1.776 -2.561) 3.116 3.644 ( -0.000 0.398 5.130) 5.146 3.744 ( -0.000 0.427 5.700) 5.716 3.840 ( -0.000 1.017 0.333) 1.070 4.955 ( 0.000 -0.147 -4.661) 4.663 5.059 ( 0.000 -0.573 -4.056) 4.096 5.426 ( -0.000 0.348 -2.489) 2.513 7.010 ( 0.000 -0.155 20.582) 20.583 7.749 ( 0.000 -0.044 17.184) 17.184 8.131 ( 0.000 -0.049 4.005) 4.005 10.141 ( -0.000 0.368 3.326) 3.346 10.416 ( 0.000 -8.881 71.020) 71.573 11.018 ( -0.000 0.247 -8.864) 8.867 11.995 ( 0.000 -0.096 6.035) 6.036 12.443 ( 0.000 -7.033 -15.849) 17.339 12.960 ( -0.000 0.136 -3.945) 3.947 14.023 ( -0.000 0.469 11.159) 11.169 15.636 ( -0.000 2.288 -4.992) 5.491 16.522 ( -0.000 0.628 -15.966) 15.979 ======================= Grid point 126 (49/125) ======================= q-point: (-0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -19.269 0.000 2.765) 19.466 1.221 ( -2.868 0.000 19.451) 19.661 1.298 ( 3.485 -0.000 -3.181) 4.719 1.442 ( -3.341 0.000 -0.807) 3.437 1.769 ( -4.365 0.000 8.969) 9.974 1.838 ( 0.048 -0.000 -0.488) 0.491 2.039 ( 1.054 -0.000 -3.717) 3.863 2.191 ( 2.386 -0.000 -2.948) 3.793 2.327 ( 1.010 -0.000 1.743) 2.014 2.414 ( 5.559 -0.000 -4.324) 7.043 2.841 ( 5.405 -0.000 -4.705) 7.166 3.460 ( 4.544 -0.000 -3.243) 5.583 3.652 ( -1.255 0.000 -2.002) 2.363 3.801 ( 5.039 -0.000 -0.197) 5.043 3.905 ( -12.546 0.000 11.853) 17.260 4.869 ( 5.443 -0.000 -3.166) 6.297 5.140 ( -5.607 0.000 -5.076) 7.564 5.388 ( 4.490 -0.000 -2.545) 5.161 7.048 ( -4.003 0.000 20.603) 20.988 7.748 ( 0.063 -0.000 17.002) 17.002 8.260 ( -13.182 0.000 3.835) 13.729 10.180 ( 10.247 -0.000 56.648) 57.567 10.273 ( -13.030 0.000 3.203) 13.418 11.388 ( -30.670 0.000 -7.390) 31.548 12.076 ( -10.153 0.000 10.899) 14.895 12.191 ( 16.706 -0.000 -20.515) 26.457 13.035 ( -6.723 0.000 -5.243) 8.526 13.973 ( 5.856 -0.000 11.118) 12.566 15.625 ( 4.460 -0.000 -5.839) 7.348 16.411 ( 11.202 -0.000 -12.946) 17.120 ======================= Grid point 128 (50/125) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -0.000 4.142 4.911) 6.424 1.146 ( -0.000 9.949 14.520) 17.601 1.353 ( 0.000 -1.728 -0.097) 1.730 1.418 ( 0.000 -2.811 4.040) 4.922 1.724 ( 0.000 -0.012 8.086) 8.086 1.834 ( -0.000 0.672 -0.616) 0.912 2.074 ( 0.000 -4.379 -5.502) 7.032 2.213 ( 0.000 -0.003 -1.665) 1.665 2.337 ( 0.000 -0.125 0.305) 0.330 2.467 ( -0.000 0.484 -4.554) 4.580 2.893 ( -0.000 0.179 -6.656) 6.659 3.533 ( 0.000 -0.763 -2.733) 2.837 3.649 ( -0.000 0.166 5.008) 5.011 3.747 ( -0.000 0.033 6.167) 6.167 3.851 ( -0.000 0.325 1.265) 1.306 4.954 ( 0.000 -0.028 -5.257) 5.257 5.052 ( 0.000 -0.231 -4.037) 4.044 5.430 ( -0.000 0.132 -2.880) 2.883 7.008 ( 0.000 -0.061 20.614) 20.614 7.749 ( 0.000 -0.004 17.378) 17.378 8.130 ( 0.000 -0.019 4.015) 4.015 10.145 ( -0.000 0.145 3.380) 3.383 10.328 ( 0.000 -2.330 67.817) 67.857 11.021 ( -0.000 0.097 -8.921) 8.921 11.993 ( 0.000 -0.038 6.108) 6.108 12.369 ( 0.000 -2.139 -22.171) 22.274 12.962 ( -0.000 0.054 -3.940) 3.940 14.029 ( -0.000 0.177 11.343) 11.344 15.663 ( -0.000 0.903 -5.658) 5.730 16.525 ( -0.000 0.008 -14.522) 14.522 ======================= Grid point 170 (51/125) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.000 0.000 17.554) 17.554 0.710 ( 0.000 0.000 18.150) 18.150 1.438 ( 0.000 0.000 26.087) 26.087 1.717 ( 0.000 0.000 4.165) 4.165 1.836 ( 0.000 0.000 0.403) 0.403 2.040 ( 0.000 0.000 -3.913) 3.913 2.145 ( 0.000 0.000 -5.614) 5.614 2.206 ( 0.000 0.000 -0.202) 0.202 2.284 ( 0.000 0.000 -6.953) 6.953 2.335 ( 0.000 0.000 -1.484) 1.484 2.788 ( 0.000 0.000 -3.457) 3.457 3.524 ( 0.000 0.000 -5.867) 5.867 3.704 ( 0.000 0.000 1.815) 1.815 3.768 ( 0.000 0.000 3.048) 3.048 3.785 ( 0.000 0.000 10.372) 10.372 4.929 ( 0.000 0.000 -2.202) 2.202 4.966 ( 0.000 0.000 -7.845) 7.845 5.365 ( 0.000 0.000 -3.480) 3.480 7.523 ( 0.000 0.000 29.622) 29.622 8.194 ( 0.000 0.000 27.875) 27.875 8.243 ( 0.000 0.000 7.224) 7.224 10.201 ( 0.000 0.000 4.257) 4.257 10.799 ( 0.000 0.000 -12.057) 12.057 11.117 ( 0.000 0.000 -20.559) 20.559 12.131 ( 0.000 0.000 7.405) 7.405 12.848 ( 0.000 0.000 -6.766) 6.766 14.218 ( 0.000 0.000 14.448) 14.448 14.448 ( 0.000 0.000 12.510) 12.510 15.462 ( 0.000 0.000 -5.735) 5.735 15.795 ( 0.000 0.000 -8.985) 8.985 ======================= Grid point 171 (52/125) ======================= q-point: ( 0.11 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 6.873 -1.694 15.876) 17.382 0.900 ( 14.410 -1.910 13.707) 19.980 1.532 ( 9.331 -1.916 22.436) 24.375 1.738 ( 2.270 1.022 3.615) 4.389 1.839 ( 0.621 0.250 0.335) 0.748 2.029 ( -1.593 -0.412 -4.129) 4.445 2.120 ( -2.775 -0.031 -4.896) 5.628 2.204 ( 0.751 2.075 0.497) 2.262 2.269 ( -1.295 -0.197 -6.861) 6.985 2.340 ( 0.172 0.030 -0.759) 0.779 2.728 ( -4.358 1.807 -2.765) 5.468 3.475 ( -6.010 0.469 -2.600) 6.565 3.612 ( -2.774 -0.492 -1.925) 3.412 3.719 ( -5.313 -1.017 2.240) 5.855 3.956 ( 11.122 -2.125 8.974) 14.448 4.860 ( -3.934 0.539 -4.195) 5.776 5.064 ( 6.307 0.277 -6.726) 9.224 5.344 ( -2.162 0.133 -2.521) 3.324 7.566 ( 4.240 0.073 29.496) 29.799 8.185 ( -0.923 -0.119 27.793) 27.809 8.356 ( 11.552 -0.093 6.879) 13.445 10.329 ( 12.992 -0.178 4.089) 13.622 10.932 ( 11.900 0.246 -4.463) 12.712 11.056 ( -6.723 -2.224 -19.101) 20.372 12.022 ( -9.947 0.252 14.448) 17.542 12.906 ( 5.766 -0.024 -7.091) 9.139 14.119 ( -7.303 16.326 16.565) 24.377 14.215 ( -9.776 6.875 14.970) 19.155 15.414 ( -5.092 -0.413 -5.892) 7.798 15.789 ( -5.240 -7.645 -11.374) 14.672 ======================= Grid point 172 (53/125) ======================= q-point: ( 0.22 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 10.077 -2.314 12.942) 16.565 1.162 ( 10.501 -3.216 8.145) 13.673 1.754 ( 6.408 -0.857 16.811) 18.011 1.771 ( 2.277 0.846 1.316) 2.763 1.904 ( 9.945 1.481 0.459) 10.065 1.969 ( -4.460 -0.331 -4.766) 6.536 2.057 ( -3.340 0.460 -4.267) 5.438 2.190 ( -0.977 3.653 -1.561) 4.091 2.228 ( -2.118 0.205 -1.287) 2.487 2.350 ( 1.283 -0.040 -0.501) 1.378 2.631 ( -4.198 0.927 -0.695) 4.355 3.331 ( -7.256 0.787 -1.529) 7.457 3.592 ( -6.910 -0.385 -0.804) 6.967 3.609 ( -0.120 0.153 -8.453) 8.456 4.206 ( 11.825 -4.874 9.673) 16.036 4.782 ( -3.681 0.497 -2.927) 4.729 5.159 ( 3.684 0.508 -5.780) 6.873 5.282 ( -3.985 0.634 0.142) 4.037 7.668 ( 6.198 0.170 29.504) 30.149 8.163 ( -1.544 -0.205 27.192) 27.237 8.662 ( 19.703 -0.471 5.763) 20.534 10.665 ( 20.370 -0.598 2.960) 20.593 10.889 ( -10.532 -2.576 -11.220) 15.603 11.154 ( 5.859 -0.957 21.856) 22.648 11.858 ( -3.189 0.920 10.465) 10.979 13.048 ( 8.630 0.072 -7.408) 11.374 13.851 ( 1.333 21.251 9.101) 23.156 14.020 ( -11.192 0.002 12.762) 16.975 15.277 ( -9.849 -0.848 -6.355) 11.752 15.709 ( -8.625 -5.693 -13.120) 16.701 ======================= Grid point 173 (54/125) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 10.535 -2.139 10.589) 15.090 1.369 ( 9.048 -3.028 1.365) 9.639 1.768 ( -0.594 0.171 0.881) 1.076 1.820 ( 1.780 1.076 9.199) 9.431 1.831 ( -7.305 0.469 -3.688) 8.196 1.966 ( -5.616 2.547 -3.397) 7.040 2.069 ( -3.528 1.709 -2.059) 4.428 2.185 ( 7.846 -1.223 5.202) 9.493 2.225 ( 4.213 3.775 -1.646) 5.891 2.389 ( 2.653 -0.184 0.473) 2.701 2.564 ( -2.423 -0.570 3.939) 4.659 3.208 ( -4.963 0.726 -4.048) 6.446 3.437 ( -7.902 0.197 -5.669) 9.727 3.633 ( 1.825 0.837 -12.284) 12.447 4.471 ( 10.984 -5.899 9.457) 15.648 4.722 ( -2.269 -0.020 -0.563) 2.338 5.154 ( -4.583 2.247 1.636) 5.360 5.228 ( 0.340 -0.244 -0.822) 0.923 7.786 ( 6.093 0.154 30.307) 30.913 8.129 ( -2.249 -0.172 25.580) 25.680 9.074 ( 22.175 -0.572 4.153) 22.568 10.646 ( -15.175 -4.484 -13.399) 20.735 11.107 ( 19.175 0.273 10.590) 21.907 11.138 ( -2.327 0.664 51.595) 51.652 11.917 ( 6.837 0.327 -4.174) 8.017 13.210 ( 8.189 0.254 -6.129) 10.231 13.765 ( -11.699 0.385 10.438) 15.684 13.858 ( 10.294 13.530 -2.882) 17.243 15.063 ( -13.304 -1.466 -7.084) 15.143 15.582 ( -7.785 -2.988 -13.882) 16.194 ======================= Grid point 174 (55/125) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 7.482 -1.315 8.607) 11.480 1.560 ( 8.678 -1.964 -3.850) 9.695 1.682 ( -6.406 0.275 -0.605) 6.440 1.738 ( -3.980 0.479 -0.207) 4.014 1.809 ( -4.227 2.423 -0.294) 4.881 1.846 ( -0.147 0.424 3.653) 3.680 2.007 ( -1.153 0.672 -2.687) 3.001 2.215 ( -0.068 -0.252 4.100) 4.108 2.332 ( 3.313 1.078 2.635) 4.369 2.432 ( 1.042 0.480 2.021) 2.324 2.568 ( 1.649 -0.998 6.734) 7.005 3.129 ( -2.549 0.544 -6.267) 6.787 3.324 ( -3.137 0.157 -10.649) 11.103 3.654 ( 0.792 0.432 -14.278) 14.306 4.690 ( 3.349 -1.991 4.674) 6.085 4.701 ( 2.947 -2.140 3.824) 5.280 5.026 ( -5.068 2.525 7.464) 9.368 5.241 ( 0.315 -0.197 -0.272) 0.460 7.880 ( 3.278 0.064 32.734) 32.898 8.087 ( -1.806 -0.068 22.570) 22.642 9.442 ( 13.344 -0.059 3.480) 13.790 10.402 ( -10.868 -2.264 -15.188) 18.813 11.046 ( -2.386 0.685 68.528) 68.573 11.438 ( 10.262 0.030 4.138) 11.065 12.016 ( 2.815 0.053 -3.948) 4.849 13.345 ( 6.199 0.283 0.511) 6.227 13.536 ( -9.919 -0.342 3.834) 10.640 14.011 ( 9.900 5.630 -9.264) 14.681 14.841 ( -9.078 -1.346 -7.664) 11.956 15.489 ( -3.170 -0.896 -14.140) 14.519 ======================= Grid point 180 (56/125) ======================= q-point: ( 0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 10.539 -0.000 14.088) 17.594 1.134 ( 10.870 -0.000 8.805) 13.989 1.745 ( 8.410 -0.000 17.958) 19.829 1.778 ( 0.899 -0.000 0.905) 1.276 1.918 ( 11.003 -0.000 0.502) 11.015 1.965 ( -5.414 0.000 -4.940) 7.329 2.060 ( -2.881 0.000 -3.751) 4.730 2.217 ( -4.865 0.000 -4.011) 6.306 2.236 ( 1.740 -0.000 -0.737) 1.889 2.350 ( 1.067 -0.000 -0.369) 1.129 2.642 ( -4.825 0.000 0.019) 4.825 3.338 ( -7.291 0.000 -1.243) 7.396 3.588 ( -7.730 0.000 -0.035) 7.730 3.610 ( 1.451 -0.000 -8.826) 8.945 4.162 ( 11.650 -0.000 9.050) 14.752 4.786 ( -3.972 0.000 -3.414) 5.238 5.164 ( 3.735 -0.000 -6.058) 7.117 5.287 ( -3.918 0.000 0.492) 3.949 7.669 ( 6.195 -0.000 29.386) 30.032 8.161 ( -1.514 0.000 27.087) 27.130 8.657 ( 19.614 -0.000 5.761) 20.442 10.659 ( 19.446 -0.000 2.191) 19.569 10.867 ( -9.992 0.000 -15.311) 18.283 11.147 ( 6.631 -0.000 25.917) 26.752 11.866 ( -3.342 0.000 10.889) 11.390 13.049 ( 8.689 -0.000 -7.362) 11.388 14.000 ( -10.978 0.000 13.516) 17.413 14.067 ( -5.605 0.000 4.563) 7.227 15.270 ( -9.866 0.000 -5.923) 11.508 15.650 ( -6.432 0.000 -10.922) 12.675 ======================= Grid point 181 (57/125) ======================= q-point: ( 0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 11.188 -0.692 11.822) 16.291 1.333 ( 9.988 -1.122 2.283) 10.307 1.769 ( -1.075 -0.017 0.789) 1.334 1.830 ( 2.064 0.285 8.988) 9.226 1.835 ( -7.238 0.064 -4.180) 8.359 1.994 ( -5.129 0.827 -2.392) 5.719 2.091 ( -5.579 0.898 -2.374) 6.129 2.160 ( 6.861 -1.148 6.636) 9.614 2.293 ( 7.008 3.083 -3.914) 8.599 2.376 ( 1.562 -1.160 0.390) 1.984 2.563 ( -3.088 0.197 4.221) 5.234 3.221 ( -4.594 0.617 -3.594) 5.865 3.437 ( -7.806 -0.044 -4.353) 8.938 3.641 ( 1.481 0.185 -12.642) 12.730 4.397 ( 11.803 -2.543 8.133) 14.558 4.722 ( -2.559 -0.012 -1.200) 2.826 5.188 ( -3.786 1.829 2.341) 4.812 5.217 ( -0.193 -1.098 -1.109) 1.573 7.788 ( 6.050 0.079 30.059) 30.662 8.127 ( -2.174 -0.062 25.572) 25.664 9.067 ( 22.413 -0.239 4.076) 22.782 10.594 ( -14.149 -1.642 -14.817) 20.553 11.112 ( 21.431 0.182 5.248) 22.065 11.143 ( -4.208 0.088 58.969) 59.119 11.921 ( 6.439 0.127 -3.817) 7.486 13.213 ( 8.254 0.101 -6.032) 10.224 13.763 ( -13.457 -0.162 11.209) 17.514 14.037 ( 5.083 6.277 -6.436) 10.327 15.047 ( -13.321 -0.428 -6.240) 14.716 15.538 ( -5.912 -1.751 -12.654) 14.076 ======================= Grid point 182 (58/125) ======================= q-point: ( 0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 8.803 -0.651 9.410) 12.902 1.532 ( 9.739 -1.289 -3.322) 10.371 1.688 ( -6.888 0.299 -1.825) 7.132 1.740 ( -2.375 -0.133 0.769) 2.499 1.834 ( -8.785 0.813 -2.724) 9.234 1.857 ( 0.452 0.652 6.120) 6.171 2.016 ( -2.084 0.353 -2.737) 3.458 2.210 ( 0.477 -0.283 5.009) 5.040 2.355 ( 0.801 1.426 2.520) 3.004 2.441 ( 1.397 0.394 -0.033) 1.452 2.555 ( 2.714 -0.578 7.198) 7.714 3.151 ( -1.941 1.778 -5.983) 6.536 3.318 ( -4.172 -0.727 -9.579) 10.473 3.655 ( -0.139 -0.210 -14.518) 14.520 4.634 ( 10.172 -2.869 6.333) 12.321 4.693 ( -0.546 -0.154 0.897) 1.062 5.069 ( -5.896 2.283 8.309) 10.441 5.232 ( 0.314 -0.737 -0.716) 1.075 7.881 ( 3.230 0.092 32.558) 32.718 8.086 ( -1.723 -0.049 22.628) 22.693 9.441 ( 13.619 -0.070 3.413) 14.041 10.372 ( -7.759 -1.287 -14.907) 16.855 11.054 ( -3.352 0.259 68.895) 68.977 11.439 ( 10.228 0.037 4.111) 11.024 12.016 ( 2.723 0.035 -3.917) 4.771 13.349 ( 6.070 0.185 0.661) 6.109 13.531 ( -9.670 -0.214 3.859) 10.413 14.089 ( 1.050 3.414 -10.418) 11.014 14.830 ( -6.837 -0.052 -7.304) 10.005 15.472 ( -1.787 -0.997 -13.743) 13.894 ======================= Grid point 183 (59/125) ======================= q-point: (-0.56 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -5.469 1.670 7.671) 9.568 1.592 ( -6.516 1.750 -4.411) 8.061 1.681 ( 4.686 0.158 0.663) 4.735 1.723 ( 6.780 -1.260 -2.195) 7.237 1.759 ( -0.770 -3.271 0.604) 3.414 1.843 ( -0.829 -0.070 3.581) 3.676 1.996 ( -0.100 -0.636 -2.377) 2.463 2.215 ( -0.237 -0.183 1.757) 1.782 2.324 ( -3.790 0.073 4.092) 5.578 2.427 ( -1.644 -0.102 3.306) 3.694 2.586 ( -0.155 0.995 6.949) 7.022 3.136 ( 2.354 1.391 -6.763) 7.295 3.312 ( 2.608 -1.263 -10.841) 11.222 3.641 ( -1.718 -1.013 -14.168) 14.308 4.696 ( 0.702 0.065 1.631) 1.777 4.754 ( -1.558 2.632 7.204) 7.827 4.995 ( 2.267 -1.045 7.575) 7.976 5.238 ( -0.358 -0.514 -0.310) 0.699 7.880 ( -3.351 0.019 32.908) 33.078 8.088 ( 1.924 0.052 22.521) 22.603 9.443 ( -13.006 0.004 3.588) 13.492 10.442 ( 14.697 2.360 -15.919) 21.794 11.032 ( 0.985 -0.972 68.460) 68.474 11.438 ( -10.293 0.003 4.151) 11.099 12.015 ( -2.910 -0.047 -3.974) 4.926 13.341 ( -6.320 -0.244 0.354) 6.334 13.542 ( 10.171 0.313 3.789) 10.859 13.918 ( -18.320 -5.086 -7.223) 20.339 14.871 ( 10.442 2.005 -9.100) 13.996 15.499 ( 4.415 0.323 -14.274) 14.945 ======================= Grid point 184 (60/125) ======================= q-point: (-0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -9.059 3.555 8.442) 12.883 1.428 ( -7.350 3.984 -0.359) 8.368 1.759 ( -0.285 -1.299 0.336) 1.372 1.787 ( -1.615 -2.976 9.954) 10.514 1.819 ( 6.380 -1.083 -1.990) 6.770 1.917 ( 5.460 -2.866 -5.364) 8.174 2.035 ( 2.951 -2.240 -1.944) 4.184 2.157 ( -10.297 -2.162 -2.021) 10.714 2.227 ( -1.892 1.693 5.686) 6.227 2.386 ( -2.528 -0.417 1.894) 3.186 2.584 ( 2.012 1.686 3.863) 4.671 3.203 ( 4.848 0.125 -4.910) 6.901 3.429 ( 8.380 -0.669 -6.616) 10.698 3.614 ( -2.003 -1.404 -11.879) 12.128 4.574 ( -10.377 6.059 11.165) 16.403 4.722 ( 1.892 0.010 0.320) 1.919 5.117 ( 6.008 -2.012 1.136) 6.437 5.225 ( -1.229 -0.571 -1.154) 1.780 7.784 ( -6.160 -0.103 30.641) 31.254 8.132 ( 2.382 0.216 25.624) 25.735 9.084 ( -21.817 0.593 4.300) 22.245 10.736 ( 16.952 6.146 -11.120) 21.185 11.102 ( -10.608 -0.587 25.949) 28.040 11.119 ( -5.656 -1.369 32.933) 33.443 11.911 ( -7.543 -0.385 -4.726) 8.910 13.206 ( -8.095 -0.285 -6.278) 10.248 13.599 ( -20.868 -14.343 0.389) 25.325 13.783 ( 13.908 0.350 10.504) 17.433 15.092 ( 12.977 1.943 -8.655) 15.719 15.625 ( 9.387 2.007 -14.849) 17.682 ======================= Grid point 185 (61/125) ======================= q-point: (-0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -8.553 4.943 9.895) 13.982 1.236 ( -9.508 5.556 6.384) 12.729 1.737 ( -3.617 -3.000 1.453) 4.919 1.767 ( -4.225 -0.229 14.514) 15.118 1.875 ( -6.613 -1.929 0.685) 6.923 1.974 ( 1.753 0.275 -3.976) 4.354 2.038 ( 4.608 -1.862 -5.259) 7.236 2.114 ( -0.487 -4.405 1.962) 4.847 2.228 ( 2.565 0.076 -1.849) 3.163 2.351 ( -1.271 0.021 -0.364) 1.322 2.627 ( 3.236 0.614 -1.675) 3.695 3.317 ( 6.948 -0.761 -2.189) 7.325 3.592 ( 1.356 -0.537 -5.464) 5.656 3.611 ( 7.510 0.434 -4.184) 8.608 4.301 ( -12.597 5.998 11.071) 17.810 4.772 ( 3.073 -0.601 -1.815) 3.619 5.149 ( -3.645 -0.609 -5.226) 6.401 5.266 ( 4.296 -1.223 -0.707) 4.522 7.664 ( -6.209 -0.197 29.770) 30.411 8.168 ( 1.636 0.359 27.464) 27.515 8.672 ( -19.922 0.676 5.800) 20.760 10.674 ( -21.379 0.469 3.849) 21.727 10.948 ( 9.400 4.270 3.760) 10.988 11.181 ( -2.241 2.518 8.077) 8.752 11.834 ( 2.399 -2.056 9.184) 9.712 13.046 ( -8.495 -0.120 -7.505) 11.336 13.433 ( -13.158 -26.260 13.774) 32.441 14.028 ( 11.693 0.678 13.108) 17.579 15.297 ( 9.667 1.438 -7.584) 12.371 15.798 ( 10.988 4.459 -15.858) 19.801 ======================= Grid point 186 (62/125) ======================= q-point: (-0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -5.851 5.407 12.685) 14.979 0.960 ( -14.059 5.139 11.933) 19.143 1.586 ( -7.224 3.875 18.906) 20.607 1.707 ( -2.612 -2.398 5.657) 6.676 1.832 ( -0.411 -0.603 0.167) 0.748 2.036 ( 2.152 0.079 -5.206) 5.633 2.119 ( 2.323 -0.659 -2.973) 3.830 2.137 ( -0.362 -5.309 2.332) 5.810 2.275 ( 1.756 0.473 -7.110) 7.339 2.338 ( -0.276 -0.166 -0.934) 0.988 2.692 ( 2.968 -1.765 -4.789) 5.904 3.461 ( 6.196 -1.094 -2.508) 6.774 3.622 ( 4.139 0.568 -1.650) 4.492 3.747 ( 6.027 2.145 1.812) 6.649 4.015 ( -12.735 4.307 9.318) 16.357 4.845 ( 3.801 -1.121 -3.477) 5.272 5.056 ( -6.247 -0.676 -6.533) 9.065 5.339 ( 2.447 -0.437 -2.983) 3.882 7.564 ( -4.171 -0.159 29.609) 29.902 8.189 ( 0.928 0.358 28.198) 28.216 8.359 ( -11.829 0.220 6.876) 13.684 10.334 ( -12.970 0.422 4.178) 13.633 10.927 ( -10.599 -0.236 -2.570) 10.908 11.126 ( 5.199 6.046 -16.024) 17.898 12.013 ( 10.681 -0.988 14.271) 17.853 12.907 ( -5.678 0.037 -7.045) 9.048 13.560 ( -2.558 -40.395 30.417) 50.631 14.198 ( 6.566 0.552 14.184) 15.640 15.427 ( 5.021 1.057 -6.739) 8.470 15.937 ( 8.212 7.896 -17.404) 20.801 ======================= Grid point 187 (63/125) ======================= q-point: (-0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -0.000 4.584 15.226) 15.901 0.743 ( -0.000 3.827 17.019) 17.444 1.480 ( -0.000 4.752 24.684) 25.137 1.699 ( 0.000 -2.160 4.333) 4.841 1.833 ( 0.000 -0.375 0.320) 0.493 2.049 ( -0.000 0.815 -4.186) 4.264 2.148 ( -0.000 0.377 -5.264) 5.277 2.170 ( 0.000 -4.370 1.626) 4.663 2.289 ( -0.000 0.599 -7.310) 7.334 2.335 ( 0.000 -0.122 -1.570) 1.575 2.750 ( 0.000 -3.526 -4.685) 5.864 3.523 ( 0.000 -0.350 -6.007) 6.018 3.739 ( -0.000 3.673 1.970) 4.168 3.786 ( -0.000 0.115 10.311) 10.312 3.788 ( -0.000 2.285 3.001) 3.772 4.920 ( 0.000 -0.969 -2.136) 2.345 4.963 ( 0.000 -0.374 -7.826) 7.835 5.364 ( 0.000 -0.105 -3.681) 3.682 7.523 ( 0.000 -0.069 29.643) 29.643 8.196 ( -0.000 0.238 28.160) 28.161 8.243 ( 0.000 -0.022 7.228) 7.228 10.204 ( -0.000 0.347 4.288) 4.302 10.800 ( -0.000 0.136 -12.065) 12.066 11.147 ( -0.000 3.633 -17.062) 17.444 12.131 ( -0.000 0.012 7.440) 7.440 12.849 ( -0.000 0.109 -6.762) 6.763 13.933 ( 0.000 -44.244 30.848) 53.936 14.265 ( 0.000 -1.693 15.013) 15.108 15.467 ( -0.000 0.713 -6.184) 6.225 15.940 ( -0.000 11.508 -16.763) 20.333 ======================= Grid point 190 (64/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 9.270 -0.000 9.734) 13.442 1.521 ( 10.028 -0.000 -3.142) 10.509 1.690 ( -6.939 0.000 -2.410) 7.346 1.738 ( -1.994 0.000 0.977) 2.220 1.841 ( -9.964 0.000 -2.772) 10.343 1.862 ( 0.379 -0.000 6.377) 6.388 2.019 ( -2.330 0.000 -2.616) 3.503 2.207 ( 0.783 -0.000 5.058) 5.118 2.369 ( -1.027 0.000 3.036) 3.205 2.444 ( 2.244 -0.000 -1.398) 2.644 2.550 ( 2.975 -0.000 7.609) 8.170 3.170 ( -1.277 0.000 -6.048) 6.181 3.309 ( -5.002 0.000 -8.719) 10.052 3.652 ( -0.507 0.000 -14.687) 14.696 4.609 ( 11.335 -0.000 5.771) 12.720 4.692 ( -0.539 0.000 0.772) 0.942 5.090 ( -6.133 0.000 9.061) 10.941 5.224 ( 0.438 -0.000 -1.274) 1.347 7.882 ( 3.213 -0.000 32.480) 32.639 8.085 ( -1.696 0.000 22.655) 22.719 9.441 ( 13.721 -0.000 3.395) 14.135 10.361 ( -6.563 0.000 -14.856) 16.241 11.056 ( -3.700 0.000 69.087) 69.186 11.439 ( 10.215 -0.000 4.095) 11.005 12.017 ( 2.685 -0.000 -3.902) 4.737 13.351 ( 6.013 -0.000 0.724) 6.056 13.529 ( -9.563 0.000 3.864) 10.314 14.118 ( -2.831 0.000 -10.609) 10.980 14.831 ( -5.748 0.000 -7.534) 9.477 15.463 ( -1.097 0.000 -13.480) 13.525 ======================= Grid point 191 (65/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -3.462 0.908 7.027) 7.886 1.613 ( -3.640 0.731 -4.200) 5.606 1.688 ( 0.290 0.638 2.265) 2.371 1.701 ( 6.389 -1.012 -3.940) 7.574 1.714 ( -0.166 -1.791 -0.894) 2.009 1.841 ( -2.123 -0.057 4.873) 5.316 1.988 ( -0.883 -0.239 -2.259) 2.437 2.212 ( -0.869 -0.159 0.093) 0.889 2.328 ( -3.229 0.226 5.008) 5.963 2.427 ( -2.305 0.041 3.864) 4.499 2.598 ( 0.957 0.436 7.421) 7.496 3.165 ( 1.525 1.457 -7.142) 7.447 3.288 ( 2.726 -1.218 -10.450) 10.868 3.626 ( -2.192 -0.564 -14.214) 14.393 4.696 ( 0.852 0.005 1.671) 1.876 4.780 ( 3.469 0.616 6.355) 7.266 4.990 ( -1.388 0.130 8.659) 8.770 5.228 ( -0.291 -0.409 -0.608) 0.788 7.880 ( -3.410 0.026 33.009) 33.185 8.088 ( 2.014 0.018 22.496) 22.585 9.443 ( -12.774 -0.011 3.673) 13.291 10.473 ( 17.528 1.056 -16.824) 24.319 11.018 ( -0.271 -0.509 68.797) 68.799 11.438 ( -10.304 0.009 4.153) 11.109 12.014 ( -2.966 -0.019 -3.986) 4.968 13.338 ( -6.381 -0.094 0.255) 6.387 13.545 ( 10.321 0.126 3.751) 10.982 13.857 ( -23.053 -2.011 -5.655) 23.821 14.897 ( 10.678 0.951 -10.391) 14.930 15.502 ( 5.175 0.024 -14.219) 15.132 ======================= Grid point 192 (66/125) ======================= q-point: (-0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -6.772 3.860 6.039) 9.861 1.492 ( -5.301 3.310 -2.848) 6.867 1.694 ( -1.951 -5.325 3.547) 6.689 1.756 ( -3.274 -0.980 6.682) 7.505 1.798 ( 4.389 -1.225 0.859) 4.637 1.885 ( 6.547 -0.983 -6.797) 9.488 2.004 ( 2.192 -1.330 -1.624) 3.035 2.138 ( -7.959 -0.456 -2.797) 8.448 2.250 ( -3.329 0.970 5.722) 6.691 2.380 ( -2.166 -0.256 3.033) 3.736 2.612 ( 2.095 1.507 4.546) 5.227 3.210 ( 3.992 0.557 -5.755) 7.026 3.417 ( 9.244 -0.743 -6.866) 11.539 3.591 ( -1.949 -1.159 -11.566) 11.787 4.659 ( -10.318 3.781 12.528) 16.665 4.722 ( 1.597 -0.034 1.083) 1.930 5.090 ( 7.355 -1.172 0.533) 7.467 5.213 ( -1.892 -0.732 -1.574) 2.568 7.782 ( -6.227 -0.031 30.898) 31.520 8.135 ( 2.516 0.150 25.686) 25.809 9.092 ( -21.508 0.353 4.449) 21.966 10.840 ( 19.784 5.877 -11.420) 23.587 11.070 ( 5.164 -2.994 53.522) 53.854 11.110 ( -21.884 -0.035 4.588) 22.359 11.906 ( -8.295 -0.262 -5.212) 9.800 13.202 ( -8.028 -0.178 -6.406) 10.272 13.400 ( -27.276 -8.769 2.914) 28.798 13.789 ( 14.239 0.335 10.451) 17.666 15.121 ( 12.502 1.346 -10.137) 16.151 15.648 ( 10.220 0.845 -15.242) 18.371 ======================= Grid point 193 (67/125) ======================= q-point: (-0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -6.043 7.090 5.862) 11.007 1.338 ( -8.073 6.527 3.894) 11.088 1.659 ( -7.289 -6.487 0.634) 9.778 1.732 ( -0.961 -4.170 13.674) 14.328 1.844 ( -1.089 -1.531 -0.085) 1.881 1.981 ( -4.030 0.819 -0.431) 4.135 2.012 ( 5.462 -0.712 -4.775) 7.289 2.063 ( 0.220 -2.105 0.942) 2.317 2.228 ( 1.997 -0.136 -1.675) 2.610 2.352 ( -1.036 0.132 -0.128) 1.052 2.648 ( 2.786 1.689 -1.530) 3.599 3.307 ( 6.304 -0.482 -2.813) 6.920 3.579 ( 0.429 -0.858 -7.095) 7.160 3.618 ( 10.490 0.352 -2.475) 10.784 4.389 ( -13.865 4.295 12.570) 19.201 4.764 ( 2.596 -0.359 -0.755) 2.728 5.141 ( -3.927 -0.277 -4.650) 6.093 5.243 ( 5.082 -1.403 -1.811) 5.574 7.662 ( -6.234 -0.124 30.028) 30.669 8.174 ( 1.760 0.349 27.785) 27.843 8.682 ( -20.156 0.549 5.883) 21.004 10.680 ( -21.489 0.233 4.148) 21.887 11.014 ( 3.810 3.139 27.268) 27.711 11.244 ( 7.183 4.968 -13.358) 15.959 11.789 ( -0.368 -3.410 7.265) 8.033 13.035 ( -16.616 -10.790 6.624) 20.889 13.052 ( -13.241 -8.764 1.881) 15.990 14.039 ( 11.802 0.573 12.904) 17.496 15.321 ( 9.361 1.309 -9.022) 13.066 15.852 ( 11.860 2.142 -17.115) 20.933 ======================= Grid point 194 (68/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -4.394 8.601 8.088) 12.598 1.062 ( -13.421 6.860 8.896) 17.502 1.605 ( -2.203 -3.014 5.969) 7.040 1.698 ( -3.766 1.842 17.189) 17.693 1.821 ( -0.548 -0.508 -0.188) 0.771 1.991 ( 0.636 -6.544 -1.779) 6.812 2.053 ( -0.820 -2.025 3.367) 4.014 2.121 ( 3.745 -0.117 -4.843) 6.123 2.283 ( 2.549 0.509 -7.491) 7.929 2.336 ( -0.657 -0.117 -1.442) 1.589 2.684 ( 1.967 0.734 -6.114) 6.465 3.441 ( 5.996 -1.223 -2.429) 6.584 3.627 ( 5.307 0.054 -1.099) 5.420 3.784 ( 7.133 2.116 1.889) 7.677 4.082 ( -14.645 3.481 10.215) 18.192 4.828 ( 3.616 -0.919 -2.699) 4.605 5.043 ( -6.243 -0.727 -6.306) 8.903 5.330 ( 2.880 -0.633 -3.738) 4.761 7.561 ( -4.104 -0.149 29.755) 30.037 8.196 ( 0.960 0.481 28.787) 28.807 8.362 ( -12.232 0.225 6.897) 14.044 10.342 ( -12.872 0.448 4.284) 13.573 10.925 ( -10.027 -0.056 -1.001) 10.077 11.255 ( 4.526 9.560 -9.628) 14.303 11.983 ( 12.382 -2.993 14.070) 18.980 12.896 ( -7.496 -9.241 5.353) 13.047 12.941 ( -10.939 -24.118 20.130) 33.265 14.210 ( 6.459 0.691 13.962) 15.399 15.446 ( 4.892 1.218 -8.036) 9.486 16.031 ( 8.702 3.665 -19.798) 21.934 ======================= Grid point 195 (69/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -0.000 6.063 14.426) 15.648 0.833 ( -0.000 9.118 9.670) 13.291 1.580 ( -0.000 6.732 21.613) 22.637 1.649 ( 0.000 -3.765 4.873) 6.158 1.824 ( 0.000 -0.739 0.081) 0.743 2.055 ( 0.000 -1.416 -7.226) 7.364 2.065 ( 0.000 -6.972 7.777) 10.445 2.155 ( -0.000 0.446 -4.467) 4.489 2.303 ( -0.000 0.995 -8.141) 8.202 2.329 ( 0.000 -0.466 -2.023) 2.076 2.706 ( 0.000 -1.147 -7.047) 7.140 3.509 ( 0.000 -1.218 -5.520) 5.653 3.788 ( -0.000 0.193 10.152) 10.153 3.802 ( -0.000 3.507 3.045) 4.645 3.835 ( -0.000 3.055 2.975) 4.264 4.901 ( 0.000 -1.232 -2.151) 2.479 4.954 ( 0.000 -0.585 -7.776) 7.798 5.361 ( 0.000 -0.311 -4.207) 4.219 7.521 ( 0.000 -0.106 29.696) 29.696 8.202 ( -0.000 0.459 28.824) 28.827 8.243 ( 0.000 -0.035 7.240) 7.240 10.212 ( -0.000 0.531 4.369) 4.401 10.803 ( -0.000 0.208 -12.086) 12.088 11.238 ( -0.000 7.374 -8.220) 11.043 12.132 ( -0.000 0.020 7.526) 7.526 12.852 ( -0.000 0.167 -6.752) 6.754 13.143 ( 0.000 -45.775 44.941) 64.149 14.266 ( -0.000 0.628 14.351) 14.365 15.483 ( -0.000 1.132 -7.295) 7.382 16.083 ( -0.000 5.656 -21.163) 21.906 ======================= Grid point 200 (70/125) ======================= q-point: (-0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -5.119 0.000 4.738) 6.975 1.523 ( -4.226 0.000 -4.970) 6.523 1.639 ( -3.360 0.000 4.686) 5.766 1.746 ( -5.561 0.000 7.460) 9.305 1.786 ( 4.588 -0.000 1.393) 4.795 1.878 ( 7.343 -0.000 -7.240) 10.312 1.993 ( 1.872 -0.000 -1.495) 2.396 2.135 ( -7.022 0.000 -3.144) 7.693 2.258 ( -3.922 0.000 5.650) 6.878 2.378 ( -1.975 0.000 3.442) 3.968 2.626 ( 2.208 -0.000 5.006) 5.472 3.215 ( 3.352 -0.000 -6.147) 7.001 3.410 ( 9.810 -0.000 -6.822) 11.949 3.580 ( -1.892 0.000 -11.462) 11.617 4.692 ( -10.618 0.000 13.186) 16.929 4.721 ( 1.687 -0.000 1.282) 2.118 5.080 ( 7.966 -0.000 0.262) 7.971 5.206 ( -2.145 0.000 -1.819) 2.812 7.782 ( -6.256 0.000 30.992) 31.618 8.137 ( 2.572 -0.000 25.716) 25.844 9.095 ( -21.387 0.000 4.513) 21.858 10.902 ( 24.281 -0.000 -21.055) 32.139 11.032 ( 1.825 -0.000 63.034) 63.060 11.110 ( -22.001 0.000 4.217) 22.402 11.903 ( -8.638 0.000 -5.401) 10.187 13.200 ( -8.005 0.000 -6.458) 10.286 13.325 ( -29.531 0.000 3.930) 29.791 13.792 ( 14.292 -0.000 10.372) 17.659 15.133 ( 12.280 -0.000 -10.736) 16.311 15.655 ( 10.472 -0.000 -15.324) 18.561 ======================= Grid point 202 (71/125) ======================= q-point: (-0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -3.032 5.332 1.609) 6.341 1.441 ( -6.115 5.474 1.015) 8.270 1.538 ( -8.704 -6.931 1.747) 11.263 1.657 ( -2.284 -3.607 14.625) 15.235 1.828 ( 0.271 -0.407 -0.269) 0.558 2.003 ( -3.676 1.414 0.230) 3.945 2.010 ( 4.935 0.314 -3.997) 6.359 2.033 ( -0.305 -1.712 0.446) 1.795 2.225 ( 1.795 -0.163 -1.382) 2.271 2.354 ( -0.906 0.090 -0.046) 0.911 2.672 ( 2.677 0.887 -0.962) 2.980 3.301 ( 5.736 -0.177 -3.176) 6.559 3.568 ( 0.633 -0.411 -7.286) 7.325 3.622 ( 11.646 0.104 -2.074) 11.830 4.438 ( -14.857 1.504 13.548) 20.163 4.760 ( 2.399 -0.095 -0.179) 2.408 5.140 ( -4.656 0.017 -4.077) 6.189 5.224 ( 6.207 -0.694 -2.827) 6.855 7.660 ( -6.259 -0.039 30.179) 30.821 8.178 ( 1.850 0.145 28.002) 28.064 8.689 ( -20.299 0.205 5.953) 21.155 10.682 ( -21.389 0.076 4.226) 21.803 11.047 ( -1.038 0.918 40.008) 40.032 11.326 ( 18.734 3.662 -25.396) 31.770 11.732 ( -6.581 -2.629 6.220) 9.430 12.818 ( -25.589 -7.056 17.224) 31.643 13.044 ( -8.101 -0.048 -7.854) 11.283 14.046 ( 11.825 0.214 12.718) 17.368 15.337 ( 9.139 0.523 -9.961) 13.529 15.874 ( 12.092 0.596 -17.494) 21.274 ======================= Grid point 203 (72/125) ======================= q-point: (-0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -5.238 8.928 4.642) 11.344 1.172 ( -11.250 5.757 4.229) 13.326 1.533 ( 0.385 -4.368 4.857) 6.543 1.681 ( -0.466 -4.860 16.760) 17.457 1.824 ( -0.689 0.384 -0.106) 0.796 1.918 ( -3.218 -0.249 3.659) 4.879 2.019 ( -0.701 -2.593 0.931) 2.843 2.119 ( 4.260 -0.066 -4.604) 6.273 2.290 ( 3.381 0.346 -7.794) 8.502 2.335 ( -1.028 0.002 -1.850) 2.116 2.705 ( 1.657 1.373 -6.066) 6.437 3.423 ( 5.570 -0.887 -2.384) 6.123 3.626 ( 6.079 -0.160 -0.506) 6.103 3.813 ( 8.144 1.279 2.137) 8.516 4.125 ( -16.114 1.703 11.345) 19.780 4.816 ( 3.413 -0.429 -2.254) 4.113 5.033 ( -6.324 -0.447 -6.116) 8.809 5.320 ( 3.279 -0.477 -4.489) 5.579 7.559 ( -4.074 -0.084 29.866) 30.142 8.204 ( 1.006 0.345 29.295) 29.314 8.366 ( -12.563 0.133 6.927) 14.347 10.348 ( -12.747 0.283 4.361) 13.476 10.924 ( -9.855 0.015 -0.319) 9.860 11.443 ( 5.360 13.029 -1.704) 14.191 11.889 ( 13.481 -9.213 13.934) 21.466 12.497 ( -18.927 -17.316 26.456) 36.851 12.911 ( -5.482 0.013 -7.341) 9.162 14.219 ( 6.415 0.393 13.711) 15.142 15.464 ( 4.774 0.804 -9.168) 10.367 16.070 ( 8.554 1.300 -20.337) 22.101 ======================= Grid point 204 (73/125) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -0.000 5.945 11.673) 13.100 1.008 ( -0.000 11.416 3.548) 11.954 1.581 ( 0.000 -4.126 5.778) 7.100 1.675 ( -0.000 2.985 19.513) 19.740 1.811 ( 0.000 -0.364 -0.230) 0.431 1.923 ( 0.000 -7.072 4.194) 8.222 2.037 ( 0.000 -2.208 -1.930) 2.932 2.162 ( -0.000 0.293 -3.721) 3.732 2.320 ( -0.000 0.930 -8.944) 8.993 2.322 ( 0.000 -0.296 -2.651) 2.667 2.710 ( -0.000 1.173 -7.875) 7.962 3.487 ( 0.000 -1.376 -4.816) 5.009 3.791 ( -0.000 0.188 9.958) 9.960 3.848 ( -0.000 1.962 4.751) 5.140 3.881 ( -0.000 2.293 3.568) 4.241 4.882 ( 0.000 -0.906 -2.365) 2.533 4.945 ( 0.000 -0.527 -7.715) 7.733 5.355 ( 0.000 -0.381 -4.870) 4.885 7.520 ( 0.000 -0.094 29.756) 29.757 8.210 ( -0.000 0.467 29.519) 29.523 8.242 ( 0.000 -0.032 7.252) 7.252 10.221 ( -0.000 0.468 4.461) 4.486 10.807 ( -0.000 0.182 -12.109) 12.110 11.395 ( -0.000 11.777 3.137) 12.187 12.132 ( -0.000 0.018 7.624) 7.624 12.474 ( 0.000 -34.676 40.150) 53.051 12.854 ( -0.000 0.147 -6.741) 6.742 14.277 ( -0.000 0.531 14.086) 14.096 15.502 ( -0.000 1.012 -8.537) 8.597 16.143 ( -0.000 2.083 -21.894) 21.992 ======================= Grid point 211 (74/125) ======================= q-point: (-0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -15.372 0.000 6.641) 16.746 1.218 ( -0.612 0.000 -3.219) 3.276 1.493 ( 1.770 -0.000 4.987) 5.291 1.614 ( -0.546 0.000 17.913) 17.921 1.824 ( -0.327 0.000 -0.771) 0.838 1.948 ( -4.337 0.000 8.737) 9.754 1.977 ( -0.587 0.000 -1.870) 1.960 2.118 ( 4.426 -0.000 -4.522) 6.328 2.294 ( 3.769 -0.000 -7.907) 8.759 2.335 ( -1.190 0.000 -1.979) 2.309 2.718 ( 1.615 -0.000 -5.888) 6.105 3.415 ( 5.345 -0.000 -2.365) 5.845 3.624 ( 6.377 -0.000 -0.241) 6.382 3.824 ( 8.557 -0.000 2.241) 8.845 4.139 ( -16.657 0.000 11.852) 20.444 4.813 ( 3.314 -0.000 -2.127) 3.938 5.029 ( -6.380 0.000 -6.033) 8.780 5.316 ( 3.444 -0.000 -4.813) 5.918 7.559 ( -4.068 0.000 29.907) 30.182 8.207 ( 1.028 -0.000 29.496) 29.514 8.367 ( -12.689 0.000 6.939) 14.462 10.350 ( -12.693 0.000 4.389) 13.431 10.925 ( -9.819 0.000 -0.157) 9.820 11.671 ( 12.674 -0.000 -31.800) 34.232 11.687 ( 5.095 -0.000 47.963) 48.233 12.359 ( -18.994 0.000 22.400) 29.368 12.911 ( -5.421 0.000 -7.354) 9.136 14.222 ( 6.393 -0.000 13.590) 15.019 15.471 ( 4.727 -0.000 -9.612) 10.711 16.080 ( 8.475 -0.000 -20.397) 22.088 ======================= Grid point 213 (75/125) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -0.000 2.720 9.740) 10.113 1.179 ( -0.000 7.419 -2.630) 7.871 1.525 ( 0.000 -2.045 6.704) 7.009 1.634 ( 0.000 -5.018 18.134) 18.815 1.820 ( -0.000 0.174 -0.709) 0.730 1.886 ( -0.000 2.076 7.457) 7.741 1.989 ( 0.000 -2.989 -1.546) 3.365 2.165 ( -0.000 0.096 -3.320) 3.321 2.320 ( 0.000 -0.060 -2.955) 2.955 2.331 ( -0.000 0.377 -9.387) 9.395 2.730 ( -0.000 0.821 -7.811) 7.854 3.469 ( 0.000 -0.639 -4.316) 4.363 3.794 ( -0.000 0.079 9.825) 9.825 3.868 ( -0.000 0.559 5.909) 5.936 3.908 ( -0.000 0.871 4.223) 4.311 4.872 ( 0.000 -0.323 -2.572) 2.592 4.938 ( 0.000 -0.212 -7.674) 7.677 5.350 ( 0.000 -0.172 -5.348) 5.351 7.518 ( 0.000 -0.037 29.795) 29.795 8.216 ( -0.000 0.197 29.954) 29.955 8.242 ( 0.000 -0.013 7.260) 7.260 10.226 ( -0.000 0.185 4.521) 4.525 10.809 ( -0.000 0.072 -12.123) 12.123 11.636 ( -0.000 17.449 15.644) 23.435 11.984 ( 0.000 -24.891 28.010) 37.472 12.132 ( -0.000 0.007 7.688) 7.688 12.856 ( -0.000 0.058 -6.733) 6.733 14.283 ( -0.000 0.181 13.866) 13.867 15.514 ( -0.000 0.403 -9.340) 9.349 16.163 ( -0.000 0.517 -21.859) 21.865 ======================= Grid point 255 (76/125) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 0.000 17.407) 17.407 1.056 ( 0.000 0.000 17.663) 17.663 1.771 ( 0.000 0.000 7.415) 7.415 1.814 ( 0.000 0.000 5.730) 5.730 1.848 ( 0.000 0.000 -0.139) 0.139 1.964 ( 0.000 0.000 -3.798) 3.798 1.973 ( 0.000 0.000 -12.023) 12.023 2.113 ( 0.000 0.000 -5.510) 5.510 2.160 ( 0.000 0.000 -5.750) 5.750 2.295 ( 0.000 0.000 -2.640) 2.640 2.873 ( 0.000 0.000 10.177) 10.177 3.399 ( 0.000 0.000 -6.913) 6.913 3.743 ( 0.000 0.000 2.166) 2.166 3.810 ( 0.000 0.000 1.226) 1.226 4.017 ( 0.000 0.000 13.312) 13.312 4.783 ( 0.000 0.000 -10.917) 10.917 4.916 ( 0.000 0.000 1.409) 1.409 5.272 ( 0.000 0.000 -6.174) 6.174 8.072 ( 0.000 0.000 25.003) 25.003 8.395 ( 0.000 0.000 7.784) 7.784 8.796 ( 0.000 0.000 33.468) 33.468 10.275 ( 0.000 0.000 3.126) 3.126 10.570 ( 0.000 0.000 -10.875) 10.875 10.657 ( 0.000 0.000 -26.745) 26.745 12.274 ( 0.000 0.000 7.239) 7.239 12.704 ( 0.000 0.000 -7.846) 7.846 14.519 ( 0.000 0.000 16.147) 16.147 14.721 ( 0.000 0.000 15.219) 15.219 15.317 ( 0.000 0.000 -9.218) 9.218 15.587 ( 0.000 0.000 -12.327) 12.327 ======================= Grid point 256 (77/125) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 5.280 -0.181 16.422) 17.251 1.179 ( 9.529 -1.051 14.949) 17.759 1.767 ( 2.097 0.317 5.297) 5.706 1.834 ( 0.730 0.171 1.712) 1.869 1.875 ( 2.735 0.059 1.525) 3.132 1.942 ( -2.558 -0.176 -5.566) 6.129 1.990 ( 0.519 -0.063 -7.792) 7.809 2.130 ( -0.936 0.684 -6.227) 6.334 2.144 ( 2.642 -0.391 -3.253) 4.209 2.316 ( 1.339 -0.032 -1.769) 2.219 2.817 ( -4.041 2.470 10.126) 11.179 3.369 ( -2.987 0.402 -7.331) 7.926 3.628 ( -9.232 -0.677 2.649) 9.628 3.748 ( -6.740 -0.897 0.565) 6.823 4.151 ( 10.360 -1.946 10.940) 15.192 4.757 ( -1.939 -0.101 -7.100) 7.360 4.977 ( 5.380 0.385 -1.328) 5.554 5.269 ( -0.144 0.368 -5.269) 5.284 8.113 ( 4.140 -0.021 25.192) 25.530 8.498 ( 10.496 -0.096 7.085) 12.664 8.787 ( -1.127 -0.436 33.438) 33.459 10.397 ( 11.894 -0.350 2.107) 12.084 10.624 ( -3.931 -2.305 -24.504) 24.924 10.752 ( 18.066 -0.068 -10.785) 21.041 12.278 ( 0.413 0.054 11.008) 11.016 12.758 ( 5.418 -0.017 -7.989) 9.653 14.448 ( -6.997 3.925 16.957) 18.759 14.531 ( -12.824 8.151 17.702) 23.329 15.268 ( -5.097 -0.018 -9.198) 10.515 15.545 ( -5.556 -2.367 -13.918) 15.172 ======================= Grid point 257 (78/125) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 8.395 -0.086 14.121) 16.428 1.325 ( 3.869 -1.936 9.052) 10.033 1.804 ( 0.185 1.089 2.183) 2.446 1.853 ( -5.873 -0.138 -6.053) 8.435 1.887 ( 3.254 1.144 -0.663) 3.513 1.967 ( 5.141 0.727 -2.333) 5.692 1.982 ( 3.985 0.472 -1.534) 4.296 2.109 ( -1.087 2.276 -4.754) 5.381 2.220 ( 3.644 -1.297 1.205) 4.051 2.336 ( 1.207 0.171 -0.690) 1.401 2.717 ( -3.669 1.908 8.861) 9.778 3.278 ( -6.074 0.766 -5.552) 8.264 3.474 ( -6.181 0.496 -3.200) 6.977 3.581 ( -10.927 -0.034 -1.203) 10.993 4.388 ( 10.766 -5.455 8.921) 15.008 4.729 ( -1.238 -0.857 -2.676) 3.070 5.080 ( 5.387 0.463 -1.977) 5.757 5.259 ( -0.318 1.150 -2.665) 2.919 8.217 ( 6.395 -0.221 25.831) 26.611 8.759 ( -2.083 -0.436 32.830) 32.899 8.772 ( 17.180 -0.558 5.083) 17.925 10.479 ( -8.773 -3.878 -22.735) 24.675 10.771 ( 20.980 -0.020 3.389) 21.252 11.189 ( 25.791 -0.030 -8.995) 27.314 12.287 ( 0.711 0.495 21.813) 21.830 12.898 ( 9.064 0.155 -7.908) 12.030 14.121 ( -12.595 14.594 18.851) 26.963 14.288 ( -13.143 -0.148 14.337) 19.450 15.127 ( -9.722 -0.010 -9.002) 13.250 15.424 ( -8.630 -2.144 -16.197) 18.477 ======================= Grid point 258 (79/125) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 8.206 -0.395 8.415) 11.760 1.394 ( 3.501 -1.532 5.187) 6.443 1.718 ( -7.033 -0.064 -6.464) 9.553 1.795 ( -0.779 0.263 1.640) 1.834 1.907 ( -0.600 2.266 -1.726) 2.911 1.944 ( -0.332 1.357 0.096) 1.400 2.031 ( -4.278 2.117 -0.855) 4.849 2.163 ( 6.578 3.342 -3.625) 8.220 2.298 ( 4.943 -1.803 4.427) 6.876 2.378 ( 3.450 -0.077 -0.709) 3.523 2.674 ( 0.078 -0.531 7.338) 7.358 3.144 ( -6.504 1.065 -3.217) 7.334 3.343 ( -11.009 1.285 -4.633) 12.013 3.406 ( -2.814 0.597 -9.689) 10.107 4.627 ( 8.462 -6.713 6.288) 12.498 4.725 ( -0.197 -1.227 0.862) 1.512 5.155 ( 2.581 1.284 0.151) 2.887 5.244 ( 0.235 1.133 0.658) 1.331 8.350 ( 7.127 -0.523 26.937) 27.869 8.704 ( -3.880 -0.059 32.278) 32.510 9.136 ( 19.577 -0.802 1.263) 19.634 10.291 ( -13.490 -3.343 -21.310) 25.442 11.204 ( 22.344 0.012 5.452) 23.000 11.646 ( 20.289 -0.133 -5.427) 21.002 12.295 ( 0.797 1.011 38.442) 38.464 13.089 ( 11.277 0.371 -6.279) 12.912 13.861 ( -2.859 10.225 6.446) 12.421 13.993 ( -17.630 0.137 11.291) 20.937 14.910 ( -12.621 -0.092 -8.244) 15.075 15.279 ( -7.576 -1.364 -17.203) 18.847 ======================= Grid point 259 (80/125) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 4.021 -0.785 -2.701) 4.907 1.530 ( 2.896 -0.838 2.917) 4.195 1.611 ( -1.323 0.317 0.028) 1.361 1.781 ( -0.887 0.001 2.306) 2.471 1.816 ( -5.041 2.138 2.354) 5.961 1.918 ( -1.026 1.195 -0.869) 1.799 1.984 ( -0.028 0.019 1.772) 1.772 2.182 ( 0.148 1.209 -4.763) 4.916 2.384 ( 1.809 -0.063 2.266) 2.900 2.460 ( 3.326 -0.237 0.485) 3.369 2.726 ( 3.581 -1.307 8.000) 8.862 3.030 ( -4.355 1.031 -3.543) 5.708 3.151 ( -5.978 0.790 -6.882) 9.150 3.378 ( -0.455 0.287 -13.640) 13.651 4.732 ( 0.139 -0.564 2.399) 2.468 4.795 ( 3.555 -3.673 2.929) 5.891 5.152 ( -0.283 1.870 5.521) 5.836 5.256 ( 0.769 -0.052 1.345) 1.550 8.488 ( 6.687 -0.631 28.094) 28.886 8.613 ( -5.468 0.403 31.219) 31.697 9.480 ( 13.769 -0.271 -0.728) 13.791 10.054 ( -11.520 -1.414 -20.299) 23.383 11.532 ( 10.094 -0.018 5.624) 11.555 11.908 ( 6.838 -0.106 -4.980) 8.460 12.300 ( 0.419 0.630 55.166) 55.171 13.326 ( 14.356 0.292 -1.620) 14.450 13.644 ( -18.091 0.019 6.129) 19.101 13.826 ( 3.030 3.628 -8.978) 10.146 14.698 ( -7.702 -0.195 -6.218) 9.901 15.182 ( -3.014 -0.466 -17.256) 17.523 ======================= Grid point 265 (81/125) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 8.557 -0.000 14.939) 17.217 1.308 ( 4.012 -0.000 9.444) 10.261 1.812 ( -0.211 0.000 2.428) 2.437 1.851 ( -6.546 0.000 -6.833) 9.463 1.897 ( 3.259 -0.000 -0.109) 3.261 1.975 ( 11.951 -0.000 0.517) 11.962 1.984 ( -0.953 0.000 -3.879) 3.994 2.131 ( -0.684 0.000 -4.690) 4.740 2.206 ( 3.284 -0.000 0.811) 3.383 2.337 ( 1.362 -0.000 -0.947) 1.659 2.736 ( -4.716 0.000 8.852) 10.030 3.285 ( -6.042 0.000 -5.743) 8.336 3.478 ( -5.803 0.000 -3.067) 6.564 3.581 ( -10.277 0.000 -1.026) 10.328 4.339 ( 10.358 -0.000 9.055) 13.758 4.722 ( -1.442 0.000 -3.449) 3.738 5.084 ( 5.323 -0.000 -1.810) 5.622 5.268 ( -0.197 0.000 -2.554) 2.562 8.215 ( 6.301 -0.000 25.627) 26.390 8.755 ( -2.112 0.000 32.986) 33.053 8.767 ( 17.273 -0.000 4.732) 17.909 10.446 ( -8.288 0.000 -22.094) 23.598 10.771 ( 21.138 -0.000 3.417) 21.412 11.189 ( 25.781 -0.000 -9.007) 27.309 12.291 ( 0.880 -0.000 21.530) 21.548 12.899 ( 9.148 -0.000 -7.880) 12.074 14.257 ( -16.623 0.000 15.006) 22.394 14.281 ( -12.497 0.000 14.978) 19.507 15.127 ( -9.686 0.000 -8.775) 13.070 15.402 ( -8.025 0.000 -14.524) 16.594 ======================= Grid point 266 (82/125) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 3.829 -0.379 3.201) 5.005 1.379 ( 8.375 -0.262 11.974) 14.614 1.717 ( -7.039 -0.029 -6.564) 9.625 1.796 ( -1.169 -0.030 1.953) 2.276 1.932 ( 1.204 0.759 0.023) 1.423 1.958 ( -1.527 0.396 -1.799) 2.393 2.058 ( -6.096 0.906 -0.596) 6.192 2.204 ( 5.536 1.331 -4.882) 7.500 2.276 ( 7.596 -0.673 4.663) 8.938 2.376 ( 2.497 -0.140 -0.350) 2.525 2.673 ( -1.052 0.164 7.366) 7.443 3.158 ( -6.308 0.529 -3.628) 7.296 3.366 ( -11.026 1.190 -3.494) 11.628 3.408 ( -2.696 -0.276 -9.983) 10.345 4.542 ( 9.545 -2.930 6.620) 11.980 4.710 ( -0.024 -0.527 -0.172) 0.555 5.169 ( 3.566 0.421 -0.296) 3.603 5.258 ( -0.770 0.453 1.124) 1.436 8.344 ( 7.029 -0.210 26.435) 27.354 8.703 ( -3.544 -0.009 32.319) 32.513 9.126 ( 19.731 -0.335 1.060) 19.763 10.252 ( -12.153 -1.270 -20.165) 23.579 11.204 ( 22.322 0.019 5.378) 22.961 11.644 ( 20.240 -0.051 -5.453) 20.961 12.307 ( 0.779 0.366 37.767) 37.777 13.093 ( 11.299 0.146 -6.225) 12.901 13.986 ( -10.465 3.482 6.254) 12.678 13.996 ( -15.067 0.853 9.228) 17.689 14.910 ( -12.664 0.025 -7.598) 14.768 15.259 ( -6.889 -0.762 -15.926) 17.369 ======================= Grid point 267 (83/125) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 5.042 -0.492 -2.968) 5.872 1.519 ( 3.119 -0.404 4.467) 5.463 1.615 ( -1.535 0.146 -0.069) 1.544 1.775 ( -1.260 -0.541 2.086) 2.497 1.848 ( -7.615 1.656 3.074) 8.377 1.942 ( -1.341 1.411 -0.772) 2.094 1.976 ( -0.644 -0.833 0.799) 1.321 2.193 ( -2.296 0.102 -4.655) 5.191 2.394 ( 2.144 1.163 1.689) 2.966 2.452 ( 3.941 -0.709 0.534) 4.040 2.712 ( 4.530 -0.481 7.673) 8.923 3.055 ( -3.710 1.569 -3.780) 5.524 3.163 ( -7.704 0.681 -5.983) 9.778 3.378 ( -1.100 -0.269 -13.508) 13.556 4.722 ( 1.758 -0.676 2.084) 2.809 4.735 ( 6.445 -2.906 3.639) 7.951 5.189 ( -0.836 2.346 4.085) 4.785 5.248 ( 0.091 -0.931 2.018) 2.224 8.479 ( 6.787 -0.414 27.544) 28.371 8.619 ( -5.222 0.280 31.528) 31.959 9.476 ( 14.340 -0.205 -1.003) 14.376 10.034 ( -9.607 -0.881 -19.591) 21.837 11.532 ( 10.121 0.014 5.568) 11.552 11.906 ( 6.966 -0.074 -4.854) 8.490 12.308 ( -0.458 0.326 54.641) 54.644 13.330 ( 14.145 0.189 -1.691) 14.247 13.644 ( -18.284 0.019 6.578) 19.431 13.879 ( -2.557 2.484 -10.246) 10.849 14.697 ( -7.387 0.064 -5.668) 9.311 15.173 ( -2.300 -0.463 -16.760) 16.923 ======================= Grid point 268 (84/125) ======================= q-point: (-0.56 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -2.930 0.782 -2.637) 4.019 1.547 ( -1.423 1.150 0.710) 1.963 1.604 ( 0.346 -0.595 0.699) 0.981 1.771 ( -0.751 -1.452 1.571) 2.267 1.780 ( 3.506 -1.670 3.997) 5.573 1.912 ( -0.380 0.468 -0.673) 0.903 1.975 ( -0.787 -1.037 1.641) 2.095 2.156 ( -2.210 -1.701 -5.285) 5.975 2.394 ( -1.135 0.940 2.714) 3.089 2.461 ( -3.102 -0.080 0.201) 3.110 2.753 ( -1.755 1.678 8.447) 8.789 3.028 ( 3.603 0.789 -4.035) 5.467 3.135 ( 4.883 -1.090 -6.964) 8.575 3.369 ( -0.186 -0.734 -13.442) 13.463 4.740 ( 0.712 0.350 2.822) 2.931 4.841 ( 1.912 1.618 1.942) 3.169 5.136 ( -2.225 0.066 6.536) 6.905 5.250 ( -1.089 -0.721 1.182) 1.762 8.498 ( -6.589 0.550 28.673) 29.425 8.606 ( 5.771 -0.332 30.844) 31.381 9.484 ( -13.154 0.194 -0.446) 13.163 10.077 ( 13.794 1.315 -21.234) 25.355 11.533 ( -10.056 0.055 5.681) 11.550 11.910 ( -6.692 0.087 -5.082) 8.404 12.288 ( -1.442 -0.700 55.853) 55.876 13.321 ( -14.603 -0.258 -1.546) 14.687 13.644 ( 17.866 -0.006 5.630) 18.732 13.769 ( -9.030 -2.996 -7.452) 12.085 14.704 ( 7.911 0.395 -7.207) 10.709 15.187 ( 3.661 0.226 -17.577) 17.956 ======================= Grid point 269 (85/125) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -9.078 0.844 8.394) 12.393 1.426 ( -1.473 2.154 2.487) 3.605 1.719 ( 6.823 0.009 -6.257) 9.258 1.780 ( 0.194 -1.918 0.686) 2.046 1.860 ( 1.420 -3.056 -1.201) 3.578 1.917 ( -0.680 -1.646 1.313) 2.212 1.992 ( 2.302 -2.427 -1.476) 3.656 2.109 ( -6.055 -2.729 -3.010) 7.292 2.329 ( -4.025 1.800 4.377) 6.213 2.378 ( -4.104 -0.128 -0.903) 4.204 2.695 ( -1.092 1.995 7.096) 7.451 3.129 ( 6.439 -0.641 -3.253) 7.242 3.325 ( 11.968 -0.884 -4.652) 12.871 3.391 ( 2.341 -1.113 -9.974) 10.305 4.738 ( -3.101 3.905 3.130) 5.887 4.753 ( -3.533 4.275 5.028) 7.486 5.128 ( -0.957 -1.814 0.741) 2.181 5.222 ( -1.951 -1.450 0.052) 2.432 8.359 ( -7.280 0.575 27.648) 28.596 8.705 ( 4.409 0.125 32.217) 32.517 9.151 ( -19.343 0.831 1.528) 19.421 10.355 ( 15.680 4.066 -23.260) 28.344 11.204 ( -22.368 0.046 5.557) 23.048 11.648 ( -20.347 0.152 -5.321) 21.032 12.275 ( -0.832 -1.345 39.725) 39.757 13.082 ( -11.240 -0.425 -6.370) 12.927 13.679 ( -4.204 -10.819 10.004) 15.323 13.990 ( 17.636 -0.170 10.368) 20.459 14.913 ( 12.486 0.244 -9.295) 15.568 15.299 ( 8.133 0.952 -18.581) 20.306 ======================= Grid point 270 (86/125) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -7.813 1.016 11.940) 14.305 1.369 ( -3.335 3.284 7.782) 9.082 1.770 ( -2.297 -3.313 2.135) 4.561 1.848 ( 0.341 -1.031 -1.937) 2.220 1.871 ( 2.632 -0.341 -4.556) 5.273 1.943 ( 1.420 -2.486 -3.701) 4.679 1.974 ( -6.750 -0.139 -0.941) 6.817 2.065 ( 1.991 -2.813 -4.935) 6.019 2.241 ( -4.454 1.269 2.535) 5.280 2.330 ( -1.208 -0.537 -0.237) 1.343 2.692 ( 1.492 -0.577 8.157) 8.312 3.263 ( 6.132 -0.967 -5.269) 8.142 3.464 ( 6.786 -0.585 -3.395) 7.611 3.583 ( 12.552 0.241 -1.515) 12.645 4.498 ( -11.916 7.033 8.888) 16.446 4.748 ( 0.856 1.286 -0.773) 1.727 5.071 ( -5.516 -0.584 -2.455) 6.066 5.231 ( 0.673 -2.082 -2.976) 3.693 8.222 ( -6.625 0.330 26.308) 27.132 8.769 ( 1.930 0.722 32.341) 32.407 8.784 ( -16.850 0.808 6.050) 17.922 10.566 ( 9.870 6.296 -24.427) 27.088 10.772 ( -20.390 0.117 3.149) 20.632 11.190 ( -25.820 0.061 -8.957) 27.330 12.275 ( -0.257 -0.883 22.741) 22.759 12.894 ( -8.849 -0.238 -7.981) 11.918 13.821 ( 5.323 -19.921 26.100) 33.262 14.288 ( 13.209 -0.099 13.280) 18.731 15.128 ( 9.733 0.087 -9.602) 13.673 15.458 ( 9.228 1.712 -19.120) 21.300 ======================= Grid point 271 (87/125) ======================= q-point: (-0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -4.827 1.256 14.652) 15.478 1.212 ( -9.466 2.848 13.908) 17.063 1.749 ( -0.408 -2.024 4.895) 5.313 1.829 ( -0.728 -0.429 0.782) 1.151 1.879 ( -3.130 0.784 0.505) 3.266 1.942 ( 2.018 -0.489 -4.529) 4.982 1.992 ( 1.146 0.203 -8.304) 8.385 2.112 ( 1.444 -1.364 -5.580) 5.923 2.151 ( -3.161 0.428 -2.594) 4.112 2.314 ( -1.392 -0.420 -1.340) 1.978 2.755 ( 2.572 -4.060 10.217) 11.291 3.357 ( 3.050 -0.898 -7.592) 8.231 3.644 ( 11.350 1.035 3.244) 11.850 3.776 ( 8.102 2.258 0.725) 8.442 4.207 ( -12.941 4.309 10.373) 17.136 4.761 ( 1.281 0.364 -6.038) 6.183 4.965 ( -5.570 -0.970 -1.641) 5.887 5.257 ( 0.518 -1.037 -5.522) 5.642 8.114 ( -4.258 0.053 25.337) 25.692 8.501 ( -10.793 0.231 7.101) 12.922 8.801 ( 1.365 1.134 34.024) 34.070 10.406 ( -12.532 0.666 2.808) 12.860 10.697 ( 4.785 6.160 -26.116) 27.256 10.755 ( -17.400 0.345 -11.078) 20.630 12.276 ( -0.121 -0.159 11.240) 11.242 12.758 ( -5.281 0.044 -8.003) 9.589 14.158 ( 7.946 -25.937 29.971) 40.424 14.483 ( 7.168 -0.259 14.884) 16.522 15.269 ( 5.075 0.061 -9.482) 10.755 15.594 ( 6.300 2.691 -18.378) 19.613 ======================= Grid point 272 (88/125) ======================= q-point: (-0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -0.000 0.924 16.402) 16.428 1.075 ( -0.000 2.143 17.164) 17.297 1.788 ( -0.000 1.857 6.083) 6.360 1.798 ( 0.000 -1.925 5.520) 5.846 1.846 ( 0.000 -0.251 -0.144) 0.290 1.962 ( 0.000 -0.298 -4.088) 4.099 1.985 ( -0.000 1.388 -11.421) 11.505 2.109 ( 0.000 -0.487 -4.603) 4.629 2.158 ( 0.000 -0.291 -6.003) 6.010 2.295 ( 0.000 -0.124 -2.509) 2.512 2.825 ( 0.000 -4.939 10.611) 11.704 3.394 ( 0.000 -0.649 -7.307) 7.336 3.781 ( -0.000 4.077 2.263) 4.663 3.834 ( -0.000 2.741 1.580) 3.163 4.017 ( 0.000 -0.013 13.259) 13.259 4.781 ( 0.000 -0.316 -10.885) 10.890 4.909 ( 0.000 -0.767 1.518) 1.701 5.268 ( 0.000 -0.480 -6.297) 6.316 8.071 ( 0.000 -0.031 25.013) 25.013 8.395 ( 0.000 -0.019 7.782) 7.782 8.805 ( -0.000 0.972 33.855) 33.869 10.278 ( -0.000 0.394 3.132) 3.157 10.572 ( -0.000 0.158 -10.846) 10.847 10.701 ( -0.000 5.195 -27.313) 27.802 12.274 ( -0.000 0.076 7.262) 7.262 12.705 ( -0.000 0.118 -7.842) 7.843 14.443 ( 0.000 -17.866 22.681) 28.872 14.574 ( 0.000 -6.247 16.880) 17.999 15.317 ( 0.000 -0.001 -9.356) 9.356 15.630 ( -0.000 3.673 -16.080) 16.494 ======================= Grid point 275 (89/125) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 5.452 -0.000 -3.085) 6.264 1.516 ( 3.073 -0.000 5.029) 5.894 1.616 ( -1.558 0.000 -0.062) 1.559 1.769 ( -1.560 0.000 2.135) 2.644 1.864 ( -8.890 0.000 3.666) 9.616 1.958 ( 0.568 -0.000 2.339) 2.407 1.964 ( -2.285 0.000 -2.956) 3.736 2.192 ( -3.201 0.000 -4.721) 5.704 2.409 ( 1.073 -0.000 1.333) 1.711 2.442 ( 5.213 -0.000 0.577) 5.245 2.708 ( 4.752 -0.000 7.564) 8.933 3.070 ( -2.987 0.000 -4.318) 5.251 3.170 ( -8.871 0.000 -5.113) 10.239 3.374 ( -1.302 0.000 -13.413) 13.476 4.705 ( 8.719 -0.000 3.894) 9.549 4.720 ( 1.113 -0.000 1.906) 2.208 5.222 ( 1.746 -0.000 1.043) 2.034 5.227 ( -2.738 0.000 4.801) 5.527 8.475 ( 6.829 -0.000 27.317) 28.158 8.621 ( -5.131 0.000 31.644) 32.057 9.474 ( 14.573 -0.000 -1.119) 14.616 10.027 ( -8.871 0.000 -19.337) 21.275 11.533 ( 10.130 -0.000 5.544) 11.548 11.906 ( 7.016 -0.000 -4.794) 8.497 12.311 ( -0.803 0.000 54.453) 54.459 13.332 ( 14.064 -0.000 -1.721) 14.169 13.645 ( -18.359 0.000 6.756) 19.563 13.901 ( -4.850 0.000 -10.715) 11.762 14.698 ( -7.245 0.000 -5.562) 9.134 15.169 ( -1.955 0.000 -16.493) 16.609 ======================= Grid point 276 (90/125) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -2.280 0.356 -2.880) 3.690 1.566 ( 3.389 1.052 -3.264) 4.822 1.591 ( -3.763 -0.809 3.840) 5.437 1.742 ( -1.752 -1.188 2.086) 2.972 1.767 ( 2.008 -0.320 4.848) 5.257 1.928 ( -1.247 1.285 -0.843) 1.980 1.953 ( -1.577 -1.418 1.417) 2.550 2.134 ( -2.833 -0.766 -5.907) 6.596 2.408 ( -1.098 0.523 3.151) 3.377 2.459 ( -2.910 -0.113 -0.277) 2.926 2.774 ( -0.045 0.764 8.693) 8.726 3.049 ( 1.928 1.217 -4.618) 5.150 3.116 ( 4.658 -0.970 -6.605) 8.140 3.358 ( -0.450 -0.439 -13.104) 13.119 4.743 ( 1.235 0.109 3.067) 3.308 4.853 ( 5.869 0.095 1.590) 6.081 5.148 ( -4.643 0.821 6.813) 8.286 5.236 ( -0.934 -0.704 1.128) 1.625 8.505 ( -6.534 0.216 29.021) 29.748 8.602 ( 5.979 -0.125 30.590) 31.169 9.486 ( -12.773 0.065 -0.276) 12.776 10.094 ( 15.343 0.539 -21.927) 26.767 11.534 ( -10.028 0.031 5.715) 11.542 11.911 ( -6.599 0.032 -5.126) 8.356 12.279 ( -2.141 -0.318 56.360) 56.401 13.318 ( -14.769 -0.102 -1.503) 14.846 13.644 ( 17.727 0.002 5.323) 18.509 13.733 ( -12.772 -1.132 -6.439) 14.348 14.709 ( 7.932 0.204 -8.013) 11.277 15.190 ( 4.042 0.050 -17.671) 18.128 ======================= Grid point 277 (91/125) ======================= q-point: (-0.56 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -8.774 1.102 6.328) 10.874 1.460 ( 0.026 1.825 1.590) 2.421 1.715 ( 1.702 -1.296 -2.172) 3.049 1.731 ( 3.738 -2.572 -4.028) 6.067 1.825 ( 1.447 -1.097 1.098) 2.122 1.894 ( -2.209 -1.027 2.021) 3.165 1.957 ( 1.606 -1.604 -2.418) 3.316 2.077 ( -4.970 -1.209 -3.496) 6.195 2.354 ( -3.829 1.101 4.537) 6.038 2.375 ( -4.401 -0.166 -0.982) 4.512 2.731 ( -1.595 1.988 6.824) 7.284 3.123 ( 5.854 -0.121 -3.692) 6.922 3.313 ( 13.148 -0.585 -4.129) 13.794 3.374 ( 1.994 -0.845 -10.051) 10.282 4.761 ( 0.874 0.716 2.951) 3.160 4.846 ( -6.071 4.528 6.079) 9.712 5.100 ( 0.372 -1.364 1.055) 1.764 5.198 ( -3.529 -1.289 -0.328) 3.771 8.368 ( -7.416 0.362 28.212) 29.172 8.707 ( 4.887 0.111 32.170) 32.540 9.162 ( -19.140 0.494 1.721) 19.223 10.415 ( 17.805 2.841 -25.254) 31.030 11.205 ( -22.377 0.062 5.639) 23.077 11.650 ( -20.382 0.095 -5.141) 21.021 12.254 ( -0.913 -1.035 41.184) 41.207 13.076 ( -11.207 -0.277 -6.459) 12.938 13.528 ( -9.988 -6.697 12.559) 17.388 13.988 ( 17.559 -0.123 9.506) 19.968 14.917 ( 12.309 0.204 -10.243) 16.015 15.310 ( 8.382 0.414 -19.435) 21.169 ======================= Grid point 278 (92/125) ======================= q-point: (-0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -6.614 2.205 8.696) 11.146 1.430 ( -2.406 3.974 6.049) 7.627 1.691 ( -4.198 -5.851 2.502) 7.623 1.830 ( -0.994 -0.807 -0.364) 1.331 1.867 ( 3.174 -0.611 -3.646) 4.872 1.893 ( 3.840 -2.755 -3.227) 5.722 1.975 ( -4.827 0.188 -3.043) 5.709 2.022 ( 2.661 -2.172 -5.063) 6.118 2.261 ( -5.111 1.011 3.901) 6.509 2.321 ( -1.640 -0.504 -0.282) 1.738 2.700 ( -0.187 1.220 6.737) 6.850 3.248 ( 6.050 -0.753 -5.165) 7.991 3.456 ( 7.298 -0.435 -3.293) 8.018 3.587 ( 14.253 0.219 -1.741) 14.361 4.604 ( -13.457 5.363 9.259) 17.192 4.769 ( 0.627 1.097 1.285) 1.802 5.065 ( -5.763 -0.020 -3.037) 6.514 5.192 ( 1.413 -2.519 -3.491) 4.531 8.227 ( -6.877 0.278 26.786) 27.656 8.782 ( 2.067 0.726 32.241) 32.315 8.797 ( -16.765 0.616 6.674) 18.055 10.672 ( 9.789 5.902 -25.669) 28.099 10.776 ( -18.152 0.369 1.514) 18.218 11.191 ( -25.861 0.069 -8.901) 27.351 12.259 ( 0.308 -1.003 24.415) 24.438 12.890 ( -8.603 -0.210 -8.065) 11.794 13.510 ( -1.905 -16.315 32.382) 36.310 14.285 ( 13.198 -0.236 11.971) 17.820 15.130 ( 9.683 0.113 -10.296) 14.134 15.479 ( 9.334 0.800 -21.245) 23.219 ======================= Grid point 279 (93/125) ======================= q-point: (-0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -3.806 3.185 11.232) 12.279 1.269 ( -9.458 3.717 12.137) 15.829 1.700 ( 1.122 -3.595 5.182) 6.406 1.819 ( -0.549 -0.733 0.053) 0.917 1.899 ( -2.101 0.896 -3.305) 4.017 1.916 ( 0.554 -2.254 -1.703) 2.878 1.998 ( 3.591 0.528 -8.130) 8.903 2.085 ( 2.287 -1.808 -4.586) 5.434 2.159 ( -4.057 0.502 -1.216) 4.265 2.300 ( -1.651 -1.113 -0.553) 2.067 2.707 ( 0.853 -1.408 8.688) 8.843 3.342 ( 3.040 -0.938 -7.736) 8.365 3.659 ( 13.415 0.647 3.930) 13.994 3.817 ( 10.014 2.431 0.938) 10.348 4.280 ( -15.847 4.080 10.064) 19.211 4.769 ( 0.280 0.623 -4.322) 4.375 4.947 ( -5.945 -1.080 -2.252) 6.448 5.236 ( 1.144 -1.393 -5.925) 6.193 8.115 ( -4.438 0.058 25.532) 25.915 8.505 ( -11.227 0.245 7.113) 13.293 8.822 ( 1.714 1.330 34.907) 34.975 10.417 ( -12.825 0.595 3.228) 13.238 10.754 ( -17.297 0.332 -11.162) 20.589 10.826 ( 6.364 8.057 -29.055) 30.815 12.273 ( 0.396 -0.258 11.787) 11.797 12.759 ( -5.073 0.050 -8.025) 9.494 13.706 ( 2.670 -26.530 42.062) 49.802 14.480 ( 6.968 -0.243 13.522) 15.213 15.270 ( 5.071 0.088 -9.924) 11.144 15.625 ( 6.335 1.168 -22.196) 23.112 ======================= Grid point 280 (94/125) ======================= q-point: (-0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -0.000 2.980 13.356) 13.684 1.123 ( -0.000 3.565 15.878) 16.273 1.755 ( 0.000 -3.018 5.677) 6.429 1.814 ( -0.000 0.379 1.646) 1.689 1.853 ( -0.000 1.801 0.701) 1.933 1.945 ( 0.000 -2.018 -4.109) 4.577 2.014 ( -0.000 2.036 -10.384) 10.582 2.097 ( 0.000 -0.935 -1.899) 2.117 2.150 ( 0.000 -0.613 -6.779) 6.807 2.286 ( 0.000 -1.068 -1.763) 2.061 2.743 ( 0.000 -4.048 10.311) 11.077 3.379 ( 0.000 -0.981 -7.850) 7.911 3.859 ( -0.000 4.814 2.723) 5.531 3.891 ( -0.000 3.850 2.404) 4.539 4.017 ( 0.000 -0.013 13.120) 13.120 4.774 ( 0.000 -0.492 -10.802) 10.813 4.893 ( 0.000 -1.101 1.729) 2.050 5.256 ( 0.000 -0.898 -6.590) 6.651 8.071 ( 0.000 -0.049 25.040) 25.040 8.394 ( 0.000 -0.031 7.777) 7.777 8.826 ( -0.000 1.520 34.811) 34.844 10.287 ( -0.000 0.604 3.147) 3.205 10.575 ( -0.000 0.243 -10.772) 10.774 10.818 ( -0.000 8.508 -29.171) 30.387 12.276 ( -0.000 0.117 7.319) 7.320 12.708 ( -0.000 0.180 -7.834) 7.836 13.988 ( 0.000 -31.045 39.246) 50.041 14.549 ( 0.000 -0.276 14.466) 14.468 15.318 ( -0.000 0.073 -9.679) 9.679 15.677 ( -0.000 1.836 -21.230) 21.309 ======================= Grid point 285 (95/125) ======================= q-point: (-0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -8.430 0.000 4.899) 9.750 1.478 ( 0.921 -0.000 1.559) 1.811 1.685 ( -3.967 0.000 1.894) 4.396 1.721 ( 8.194 -0.000 -7.610) 11.182 1.817 ( 1.565 -0.000 1.602) 2.240 1.885 ( -3.307 0.000 2.527) 4.162 1.943 ( 1.780 -0.000 -3.009) 3.496 2.067 ( -4.519 0.000 -3.826) 5.921 2.364 ( -3.712 0.000 4.772) 6.045 2.373 ( -4.564 0.000 -1.150) 4.707 2.750 ( -1.749 0.000 6.717) 6.941 3.122 ( 5.433 -0.000 -3.962) 6.724 3.308 ( 13.727 -0.000 -3.829) 14.251 3.366 ( 1.895 -0.000 -10.012) 10.189 4.767 ( 1.052 -0.000 3.370) 3.531 4.886 ( -5.590 0.000 6.048) 8.235 5.088 ( 0.849 -0.000 1.116) 1.402 5.186 ( -4.216 0.000 -0.479) 4.243 8.371 ( -7.471 0.000 28.418) 29.384 8.708 ( 5.079 -0.000 32.155) 32.553 9.166 ( -19.060 0.000 1.787) 19.144 10.440 ( 18.713 -0.000 -26.141) 32.149 11.206 ( -22.378 0.000 5.668) 23.084 11.651 ( -20.392 0.000 -5.039) 21.005 12.245 ( -0.974 0.000 41.871) 41.882 13.073 ( -11.194 0.000 -6.499) 12.943 13.471 ( -12.210 0.000 13.439) 18.158 13.986 ( 17.513 -0.000 9.160) 19.764 14.919 ( 12.227 -0.000 -10.621) 16.196 15.313 ( 8.448 -0.000 -19.707) 21.441 ======================= Grid point 287 (96/125) ======================= q-point: (-0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -5.254 1.548 5.422) 7.707 1.498 ( -0.561 4.245 4.710) 6.365 1.591 ( -5.492 -5.657 3.697) 8.708 1.822 ( -0.710 -0.187 -0.114) 0.743 1.838 ( -1.748 -1.591 2.999) 3.819 1.877 ( 7.831 -0.101 -7.612) 10.921 1.978 ( -3.672 0.120 -4.242) 5.612 1.997 ( 2.928 -0.807 -5.291) 6.101 2.273 ( -5.417 0.403 4.728) 7.201 2.315 ( -1.960 -0.173 -0.606) 2.058 2.720 ( -0.982 0.805 5.765) 5.903 3.239 ( 5.898 -0.303 -5.167) 7.847 3.450 ( 7.654 -0.163 -3.039) 8.237 3.590 ( 15.273 0.077 -1.841) 15.384 4.666 ( -14.689 1.988 9.814) 17.777 4.781 ( 0.609 0.382 2.408) 2.513 5.071 ( -6.904 0.545 -3.071) 7.576 5.155 ( 3.093 -1.574 -4.267) 5.500 8.230 ( -7.035 0.106 27.062) 27.962 8.791 ( 3.324 0.339 33.735) 33.900 8.803 ( -17.864 0.188 5.513) 18.696 10.740 ( -0.476 1.839 -17.331) 17.435 10.787 ( -6.202 0.869 -9.385) 11.283 11.192 ( -25.890 0.031 -8.856) 27.363 12.245 ( 0.683 -0.504 26.194) 26.208 12.888 ( -8.442 -0.083 -8.121) 11.714 13.316 ( -6.457 -6.264 35.730) 36.845 14.282 ( 13.114 -0.130 11.047) 17.147 15.131 ( 9.635 0.052 -10.750) 14.436 15.487 ( 9.316 0.221 -22.238) 24.111 ======================= Grid point 288 (97/125) ======================= q-point: (-0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -2.582 3.873 6.913) 8.333 1.325 ( -9.828 2.742 10.418) 14.582 1.640 ( 3.024 -3.290 6.010) 7.490 1.808 ( -0.641 -0.541 0.029) 0.840 1.849 ( -0.061 -3.924 -0.586) 3.968 1.929 ( -1.152 1.293 -4.794) 5.097 2.009 ( 5.070 0.659 -6.779) 8.491 2.057 ( 2.572 -1.518 -4.096) 5.069 2.167 ( -4.747 0.432 0.062) 4.767 2.283 ( -2.034 -0.747 -0.459) 2.215 2.703 ( -0.205 0.403 6.500) 6.515 3.328 ( 2.997 -0.637 -7.645) 8.236 3.666 ( 14.592 0.299 4.415) 15.248 3.850 ( 11.671 1.489 1.085) 11.815 4.334 ( -17.799 2.314 10.154) 20.622 4.780 ( -0.543 0.530 -2.630) 2.737 4.932 ( -6.497 -0.660 -2.977) 7.177 5.215 ( 1.823 -1.065 -6.341) 6.684 8.116 ( -4.591 0.035 25.682) 26.089 8.509 ( -11.588 0.150 7.112) 13.597 8.841 ( 2.010 0.884 35.675) 35.743 10.425 ( -12.821 0.350 3.376) 13.262 10.757 ( -17.705 0.123 -10.659) 20.667 10.951 ( 8.214 6.258 -33.551) 35.104 12.268 ( 0.986 -0.280 12.742) 12.783 12.760 ( -4.889 0.033 -8.047) 9.416 13.335 ( -1.699 -16.679 50.885) 53.576 14.475 ( 6.882 -0.328 12.154) 13.971 15.271 ( 5.069 0.069 -10.322) 11.499 15.637 ( 6.193 0.390 -24.261) 25.042 ======================= Grid point 289 (98/125) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -0.000 4.685 8.831) 9.997 1.185 ( -0.000 3.612 14.311) 14.759 1.703 ( 0.000 -3.049 6.395) 7.085 1.807 ( 0.000 -0.725 -0.076) 0.729 1.883 ( 0.000 -2.409 -4.516) 5.118 1.902 ( -0.000 0.587 0.111) 0.597 2.049 ( -0.000 2.091 -9.046) 9.285 2.079 ( 0.000 -1.101 2.202) 2.462 2.137 ( 0.000 -0.962 -8.187) 8.243 2.264 ( 0.000 -1.336 -0.924) 1.624 2.704 ( 0.000 -0.830 8.040) 8.083 3.363 ( 0.000 -0.873 -8.013) 8.060 3.929 ( -0.000 3.411 3.564) 4.933 3.952 ( -0.000 3.210 3.266) 4.579 4.017 ( 0.000 -0.004 12.956) 12.956 4.765 ( 0.000 -0.441 -10.703) 10.712 4.876 ( 0.000 -0.911 1.874) 2.084 5.240 ( 0.000 -0.950 -6.918) 6.982 8.070 ( 0.000 -0.044 25.070) 25.070 8.394 ( 0.000 -0.029 7.771) 7.771 8.851 ( -0.000 1.358 35.862) 35.888 10.297 ( -0.000 0.531 3.165) 3.210 10.579 ( -0.000 0.215 -10.686) 10.688 10.966 ( -0.000 8.620 -32.749) 33.865 12.278 ( -0.000 0.103 7.383) 7.383 12.711 ( -0.000 0.158 -7.824) 7.825 13.504 ( 0.000 -25.404 52.254) 58.102 14.543 ( 0.000 -0.391 13.007) 13.013 15.319 ( -0.000 0.087 -10.044) 10.044 15.695 ( -0.000 0.578 -24.436) 24.443 ======================= Grid point 296 (99/125) ======================= q-point: (-0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -1.964 0.000 4.211) 4.646 1.349 ( -10.297 0.000 9.981) 14.340 1.609 ( 4.302 -0.000 6.537) 7.826 1.804 ( -0.801 0.000 2.245) 2.383 1.810 ( -0.569 0.000 -0.584) 0.815 1.941 ( -0.517 0.000 -6.890) 6.909 2.017 ( 6.150 -0.000 -5.331) 8.139 2.041 ( 1.866 -0.000 -4.387) 4.768 2.171 ( -4.983 0.000 0.588) 5.018 2.277 ( -2.182 0.000 -0.636) 2.273 2.708 ( -0.527 0.000 5.605) 5.630 3.322 ( 2.978 -0.000 -7.552) 8.118 3.669 ( 14.960 -0.000 4.592) 15.649 3.863 ( 12.325 -0.000 1.132) 12.377 4.353 ( -18.465 0.000 10.257) 21.122 4.784 ( -0.820 0.000 -1.887) 2.058 4.926 ( -6.834 0.000 -3.326) 7.601 5.205 ( 2.152 -0.000 -6.538) 6.883 8.116 ( -4.650 0.000 25.735) 26.152 8.510 ( -11.726 0.000 7.109) 13.713 8.849 ( 2.125 -0.000 35.977) 36.039 10.428 ( -12.790 0.000 3.411) 13.237 10.758 ( -17.699 0.000 -10.595) 20.627 11.008 ( 8.888 -0.000 -35.950) 37.032 12.265 ( 1.285 -0.000 13.424) 13.485 12.760 ( -4.816 0.000 -8.058) 9.387 13.191 ( -3.510 0.000 54.357) 54.470 14.471 ( 6.829 -0.000 11.551) 13.419 15.272 ( 5.068 -0.000 -10.481) 11.642 15.640 ( 6.142 -0.000 -24.872) 25.620 ======================= Grid point 298 (100/125) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -0.000 2.745 4.727) 5.467 1.232 ( -0.000 1.647 13.146) 13.249 1.663 ( 0.000 -1.416 7.111) 7.251 1.798 ( 0.000 -0.288 0.265) 0.392 1.817 ( 0.000 -2.942 -0.215) 2.950 1.932 ( -0.000 1.231 -5.965) 6.091 2.064 ( 0.000 -0.615 6.563) 6.592 2.080 ( -0.000 1.444 -6.406) 6.567 2.120 ( 0.000 -1.018 -10.942) 10.989 2.248 ( 0.000 -0.464 -0.996) 1.098 2.702 ( -0.000 0.176 6.099) 6.102 3.353 ( 0.000 -0.365 -7.918) 7.927 3.967 ( -0.000 1.191 4.244) 4.408 3.991 ( -0.000 1.262 3.806) 4.010 4.017 ( -0.000 0.000 12.845) 12.845 4.760 ( 0.000 -0.177 -10.636) 10.637 4.865 ( 0.000 -0.348 1.922) 1.953 5.228 ( 0.000 -0.417 -7.144) 7.156 8.069 ( 0.000 -0.018 25.089) 25.089 8.394 ( 0.000 -0.012 7.766) 7.766 8.868 ( -0.000 0.540 36.531) 36.535 10.303 ( -0.000 0.210 3.177) 3.184 10.582 ( -0.000 0.085 -10.630) 10.630 11.078 ( -0.000 3.956 -36.955) 37.166 12.279 ( -0.000 0.041 7.424) 7.424 12.713 ( -0.000 0.063 -7.817) 7.818 13.199 ( 0.000 -10.033 60.723) 61.546 14.537 ( 0.000 -0.240 11.875) 11.877 15.320 ( -0.000 0.039 -10.289) 10.289 15.701 ( -0.000 0.143 -25.806) 25.807 ======================= Grid point 340 (101/125) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 0.000 17.009) 17.009 1.391 ( 0.000 0.000 16.852) 16.852 1.666 ( 0.000 0.000 -14.619) 14.619 1.703 ( 0.000 0.000 -15.348) 15.348 1.852 ( 0.000 0.000 1.924) 1.924 1.898 ( 0.000 0.000 -2.893) 2.893 1.932 ( 0.000 0.000 6.222) 6.222 2.050 ( 0.000 0.000 -5.894) 5.894 2.140 ( 0.000 0.000 5.148) 5.148 2.231 ( 0.000 0.000 -4.006) 4.006 3.083 ( 0.000 0.000 10.237) 10.237 3.257 ( 0.000 0.000 -7.953) 7.953 3.784 ( 0.000 0.000 1.991) 1.991 3.813 ( 0.000 0.000 -0.812) 0.812 4.285 ( 0.000 0.000 14.052) 14.052 4.550 ( 0.000 0.000 -13.090) 13.090 4.991 ( 0.000 0.000 6.165) 6.165 5.133 ( 0.000 0.000 -7.811) 7.811 8.429 ( 0.000 0.000 11.094) 11.094 8.505 ( 0.000 0.000 2.235) 2.235 9.456 ( 0.000 0.000 34.074) 34.074 10.092 ( 0.000 0.000 -31.370) 31.370 10.325 ( 0.000 0.000 2.554) 2.554 10.403 ( 0.000 0.000 -6.142) 6.142 12.412 ( 0.000 0.000 7.140) 7.140 12.554 ( 0.000 0.000 -7.594) 7.594 14.826 ( 0.000 0.000 15.199) 15.199 15.013 ( 0.000 0.000 12.217) 12.217 15.114 ( 0.000 0.000 -9.184) 9.184 15.325 ( 0.000 0.000 -14.543) 14.543 ======================= Grid point 341 (102/125) ======================= q-point: ( 0.11 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 3.734 0.404 15.975) 16.411 1.465 ( 5.070 -0.543 14.043) 14.940 1.698 ( 3.712 0.191 -13.255) 13.766 1.746 ( 2.179 -0.225 -12.642) 12.831 1.850 ( 0.792 0.278 1.976) 2.147 1.895 ( 0.040 0.558 -1.270) 1.388 1.901 ( -1.268 0.252 3.221) 3.471 2.009 ( -2.167 0.531 -6.020) 6.420 2.193 ( 4.185 -0.393 4.668) 6.282 2.269 ( 2.750 -0.224 -3.109) 4.157 3.029 ( -4.446 1.728 10.544) 11.573 3.213 ( -3.861 0.888 -8.687) 9.548 3.687 ( -9.543 -1.061 3.096) 10.089 3.737 ( -8.226 -1.069 -1.748) 8.477 4.370 ( 7.301 -1.315 11.433) 13.629 4.584 ( 3.022 -0.681 -10.406) 10.857 5.020 ( 3.151 0.458 5.220) 6.114 5.147 ( 1.580 0.454 -7.037) 7.226 8.485 ( 5.557 -0.091 12.366) 13.558 8.588 ( 8.378 -0.104 0.893) 8.426 9.441 ( -1.923 -0.913 33.478) 33.546 10.061 ( -3.703 -1.656 -30.108) 30.380 10.476 ( 14.992 -0.126 3.108) 15.312 10.572 ( 17.106 -0.087 -7.208) 18.563 12.456 ( 4.589 0.005 7.995) 9.219 12.605 ( 5.286 -0.008 -7.708) 9.346 14.758 ( -6.990 0.871 14.751) 16.346 14.868 ( -12.007 5.477 14.076) 19.295 15.074 ( -4.223 -0.052 -8.289) 9.303 15.253 ( -6.629 0.933 -16.020) 17.362 ======================= Grid point 342 (103/125) ======================= q-point: ( 0.22 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 3.916 1.058 11.987) 12.655 1.506 ( -0.129 -1.138 9.117) 9.189 1.709 ( -4.697 -0.077 -7.090) 8.505 1.774 ( 3.307 0.510 -10.393) 10.918 1.861 ( -0.975 0.835 2.433) 2.751 1.911 ( -0.080 0.840 -2.861) 2.983 1.954 ( 9.757 1.865 1.876) 10.109 2.021 ( 4.016 2.304 -4.398) 6.386 2.276 ( 3.618 -1.242 2.964) 4.839 2.317 ( 2.053 -0.641 -1.428) 2.582 2.915 ( -5.196 1.533 10.691) 11.985 3.116 ( -5.000 0.865 -9.958) 11.176 3.483 ( -11.462 0.408 2.658) 11.773 3.541 ( -12.166 0.189 -2.828) 12.492 4.544 ( 7.749 -4.512 7.121) 11.450 4.661 ( 3.190 -2.758 -4.789) 6.381 5.095 ( 5.038 0.936 3.337) 6.115 5.182 ( 2.828 1.183 -4.858) 5.744 8.625 ( 8.576 -0.564 15.570) 17.785 8.802 ( 13.231 -0.624 -2.935) 13.567 9.396 ( -3.772 -1.030 31.971) 32.209 9.980 ( -6.680 -2.234 -28.235) 29.100 10.859 ( 24.097 -0.066 5.690) 24.760 11.001 ( 26.241 -0.058 -9.045) 27.756 12.583 ( 8.916 0.267 10.338) 13.654 12.747 ( 9.679 0.216 -7.693) 12.366 14.508 ( -17.404 7.295 17.035) 25.423 14.546 ( -15.856 1.772 10.923) 19.335 14.957 ( -7.884 0.226 -6.083) 9.961 15.093 ( -8.506 0.806 -16.912) 18.948 ======================= Grid point 343 (104/125) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -2.438 -0.611 4.528) 5.179 1.538 ( -2.260 -0.234 -1.842) 2.925 1.662 ( 3.137 0.786 6.777) 7.510 1.830 ( 2.693 0.864 -5.976) 6.612 1.836 ( -0.265 1.638 1.404) 2.174 1.892 ( -0.465 1.228 -3.527) 3.764 2.040 ( -0.090 2.645 1.516) 3.050 2.089 ( 4.189 2.764 -3.447) 6.088 2.357 ( 4.201 -1.601 1.827) 4.853 2.374 ( 3.370 -0.772 -0.123) 3.460 2.838 ( -1.653 -0.131 9.505) 9.649 3.027 ( -3.621 0.317 -9.176) 9.869 3.271 ( -9.868 1.463 -0.621) 9.995 3.301 ( -11.296 1.317 -2.965) 11.753 4.712 ( 4.982 -5.045 2.717) 7.593 4.739 ( 2.295 -3.283 -0.095) 4.007 5.182 ( 4.517 0.967 2.462) 5.235 5.230 ( 3.105 1.195 -1.985) 3.875 8.806 ( 9.524 -1.103 19.601) 21.820 9.079 ( 14.762 -1.109 -8.193) 16.919 9.311 ( -5.871 -0.336 29.612) 30.190 9.840 ( -9.794 -1.517 -25.261) 27.136 11.326 ( 23.046 -0.095 7.301) 24.175 11.486 ( 22.513 -0.137 -8.971) 24.235 12.797 ( 14.261 0.472 14.091) 20.054 12.969 ( 14.296 0.455 -6.371) 15.658 14.097 ( -19.247 5.568 13.667) 24.254 14.175 ( -21.558 1.688 5.645) 22.349 14.788 ( -8.837 0.595 -1.863) 9.051 14.941 ( -6.689 0.327 -16.065) 17.405 ======================= Grid point 344 (105/125) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 0.245 -0.427 0.029) 0.493 1.468 ( -3.450 -0.113 -3.757) 5.102 1.755 ( 4.949 0.469 8.363) 9.729 1.819 ( -0.176 0.455 2.230) 2.282 1.849 ( 0.049 1.267 -1.274) 1.797 1.877 ( -0.868 0.990 -2.357) 2.700 2.010 ( -0.331 0.297 1.591) 1.652 2.082 ( -1.329 1.131 -5.066) 5.358 2.423 ( 1.465 -0.394 1.934) 2.458 2.454 ( 3.064 -0.300 -1.033) 3.247 2.862 ( 3.043 -1.223 6.521) 7.299 2.974 ( -1.948 0.252 -3.999) 4.455 3.074 ( -7.683 1.380 -0.142) 7.808 3.155 ( -3.419 0.691 -8.454) 9.145 4.781 ( 0.800 -1.237 2.405) 2.820 4.814 ( 1.609 -2.301 -0.698) 2.894 5.237 ( 1.817 0.579 3.144) 3.678 5.270 ( 1.419 0.281 -0.280) 1.473 8.992 ( 8.536 -1.099 23.990) 25.487 9.183 ( -7.203 0.524 26.163) 27.141 9.363 ( 13.701 -0.848 -12.672) 18.682 9.638 ( -11.905 -0.211 -22.236) 25.223 11.653 ( 9.554 -0.085 6.720) 11.681 11.786 ( 8.125 -0.099 -6.867) 10.638 13.098 ( 15.118 -0.031 24.115) 28.462 13.295 ( 20.422 0.133 -2.378) 20.560 13.713 ( -16.855 2.048 -0.486) 16.986 13.730 ( -22.424 0.956 0.850) 22.460 14.651 ( -4.143 0.384 3.066) 5.168 14.848 ( -2.613 0.108 -15.884) 16.098 ======================= Grid point 350 (106/125) ======================= q-point: ( 0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 5.682 -0.000 12.676) 13.891 1.492 ( -1.879 0.000 8.912) 9.107 1.709 ( -4.779 0.000 -7.006) 8.480 1.778 ( 3.670 -0.000 -10.506) 11.129 1.868 ( -0.881 0.000 2.254) 2.420 1.917 ( -0.060 0.000 -2.904) 2.905 1.970 ( 10.166 -0.000 2.328) 10.430 2.041 ( 4.527 -0.000 -4.481) 6.370 2.265 ( 3.282 -0.000 3.218) 4.596 2.312 ( 1.968 -0.000 -1.762) 2.642 2.930 ( -5.928 0.000 10.313) 11.895 3.124 ( -5.363 0.000 -9.702) 11.086 3.486 ( -10.752 0.000 2.530) 11.046 3.543 ( -11.394 0.000 -2.780) 11.729 4.504 ( 7.355 -0.000 7.857) 10.763 4.636 ( 2.945 -0.000 -5.664) 6.383 5.103 ( 4.941 -0.000 3.497) 6.053 5.192 ( 2.846 -0.000 -4.918) 5.682 8.620 ( 8.396 -0.000 15.479) 17.609 8.796 ( 13.046 -0.000 -2.957) 13.377 9.388 ( -3.404 0.000 31.581) 31.764 9.961 ( -6.183 0.000 -27.563) 28.248 10.858 ( 24.136 -0.000 5.677) 24.795 11.001 ( 26.253 -0.000 -9.057) 27.772 12.585 ( 9.024 -0.000 10.323) 13.711 12.749 ( 9.781 -0.000 -7.664) 12.426 14.555 ( -15.051 0.000 12.150) 19.343 14.578 ( -19.768 0.000 13.851) 24.138 14.959 ( -7.701 0.000 -5.768) 9.621 15.100 ( -8.931 0.000 -15.833) 18.178 ======================= Grid point 351 (107/125) ======================= q-point: ( 0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -2.451 -0.224 4.869) 5.456 1.536 ( -2.634 -0.054 -2.334) 3.520 1.671 ( 3.695 0.304 7.633) 8.486 1.833 ( 0.497 0.056 -1.364) 1.453 1.863 ( 2.376 0.965 -3.571) 4.396 1.905 ( -0.660 0.365 -3.174) 3.262 2.071 ( -2.036 0.962 1.745) 2.849 2.121 ( 3.170 1.000 -3.462) 4.800 2.338 ( 5.285 -0.606 2.068) 5.708 2.365 ( 3.661 -0.306 -0.838) 3.768 2.840 ( -2.629 0.129 9.611) 9.965 3.031 ( -3.958 0.130 -9.482) 10.276 3.293 ( -9.003 0.889 -0.824) 9.084 3.318 ( -11.558 0.548 -2.481) 11.834 4.646 ( 6.430 -2.269 4.074) 7.943 4.699 ( 2.986 -1.333 -1.418) 3.564 5.193 ( 4.331 0.340 2.501) 5.012 5.244 ( 2.572 0.461 -2.198) 3.414 8.793 ( 9.413 -0.457 19.395) 21.564 9.065 ( 14.744 -0.468 -8.344) 16.948 9.307 ( -5.238 -0.119 29.178) 29.645 9.822 ( -8.841 -0.577 -24.265) 25.832 11.325 ( 23.024 -0.025 7.249) 24.138 11.484 ( 22.481 -0.045 -8.962) 24.201 12.802 ( 14.142 0.188 14.094) 19.967 12.975 ( 14.267 0.178 -6.323) 15.606 14.164 ( -21.927 2.228 10.506) 24.416 14.195 ( -22.043 0.643 7.138) 23.179 14.796 ( -8.775 0.290 -1.600) 8.924 14.945 ( -6.937 0.098 -15.123) 16.638 ======================= Grid point 352 (108/125) ======================= q-point: ( 0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.596 -0.263 0.355) 0.742 1.466 ( -3.105 -0.070 -3.848) 4.944 1.763 ( 4.247 0.430 8.761) 9.746 1.819 ( -1.092 -0.203 2.351) 2.600 1.878 ( -0.412 1.784 -1.919) 2.652 1.903 ( -0.694 2.128 -2.337) 3.236 1.997 ( -2.943 -1.780 2.470) 4.235 2.087 ( -4.068 -0.341 -5.644) 6.965 2.424 ( 2.416 0.364 1.446) 2.839 2.448 ( 3.524 -0.383 -0.892) 3.655 2.848 ( 3.266 -0.506 7.001) 7.742 2.978 ( -1.507 0.201 -5.447) 5.655 3.101 ( -8.491 1.698 -0.100) 8.660 3.166 ( -4.237 0.467 -7.334) 8.483 4.761 ( 2.677 -1.007 1.655) 3.304 4.775 ( 4.382 -2.081 0.476) 4.875 5.248 ( 1.588 0.640 2.342) 2.901 5.274 ( 0.648 0.110 0.032) 0.658 8.976 ( 8.994 -0.749 23.773) 25.429 9.190 ( -6.838 0.336 26.051) 26.936 9.350 ( 14.299 -0.615 -13.212) 19.478 9.635 ( -10.977 -0.130 -21.293) 23.956 11.652 ( 9.665 -0.033 6.682) 11.750 11.785 ( 8.261 -0.052 -6.870) 10.745 13.098 ( 14.658 -0.016 23.929) 28.062 13.297 ( 19.895 0.092 -2.551) 20.058 13.738 ( -23.940 0.780 1.747) 24.017 13.749 ( -19.002 1.243 -1.662) 19.115 14.657 ( -4.641 0.291 3.137) 5.609 14.849 ( -2.759 0.055 -15.423) 15.668 ======================= Grid point 353 (109/125) ======================= q-point: (-0.56 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.230 0.409 -0.348) 0.584 1.470 ( 3.957 0.102 -3.638) 5.376 1.749 ( -6.124 -0.202 7.916) 10.010 1.801 ( -1.416 -1.290 1.651) 2.529 1.843 ( -0.495 0.264 0.558) 0.791 1.873 ( -0.283 0.570 -2.033) 2.130 1.987 ( -1.640 -2.317 0.365) 2.862 2.051 ( -0.520 -2.323 -5.128) 5.653 2.435 ( -0.626 0.913 1.727) 2.052 2.457 ( -2.422 0.114 -0.501) 2.476 2.886 ( -2.114 1.452 5.637) 6.193 2.973 ( 1.986 0.230 -2.965) 3.576 3.058 ( 6.594 -0.606 -0.136) 6.624 3.146 ( 2.421 -0.401 -8.817) 9.152 4.798 ( 1.118 0.764 2.945) 3.242 4.843 ( 1.850 1.102 -1.422) 2.580 5.233 ( -2.669 0.102 3.296) 4.243 5.264 ( -2.000 -0.436 -0.126) 2.051 9.009 ( -8.013 0.915 24.210) 25.518 9.174 ( 7.632 -0.471 26.257) 27.348 9.376 ( -13.053 0.651 -12.068) 17.788 9.641 ( 13.019 0.197 -23.330) 26.718 11.654 ( -9.418 0.107 6.755) 11.591 11.788 ( -7.961 0.105 -6.845) 10.500 13.099 ( -15.575 0.027 24.451) 28.990 13.293 ( -21.046 -0.107 -2.144) 21.155 13.680 ( 12.584 -1.781 0.135) 12.710 13.715 ( 22.457 -0.763 0.359) 22.473 14.645 ( 3.627 -0.284 2.924) 4.668 14.846 ( 2.402 -0.106 -16.302) 16.478 ======================= Grid point 354 (110/125) ======================= q-point: (-0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 2.346 0.808 4.068) 4.765 1.545 ( 1.881 0.656 -1.301) 2.380 1.646 ( -2.250 -1.147 5.417) 5.977 1.788 ( -2.350 -3.110 -3.111) 4.987 1.830 ( -0.665 -0.132 -0.698) 0.973 1.868 ( -0.054 -1.481 -3.598) 3.891 1.988 ( -1.473 -3.394 1.081) 3.854 2.037 ( -4.711 -3.131 -3.747) 6.785 2.385 ( -3.529 1.231 1.480) 4.020 2.390 ( -2.939 1.349 1.145) 3.430 2.847 ( 0.362 0.945 8.695) 8.753 3.022 ( 3.180 -0.259 -8.462) 9.044 3.251 ( 10.216 -0.847 -0.969) 10.296 3.278 ( 11.642 -1.307 -2.993) 12.091 4.785 ( -1.158 3.336 2.295) 4.211 4.811 ( -2.573 5.136 0.247) 5.750 5.162 ( -4.960 -1.301 2.568) 5.735 5.207 ( -4.264 -1.458 -1.696) 4.815 8.826 ( -9.707 1.157 19.865) 22.140 9.098 ( -14.787 1.127 -7.970) 16.836 9.318 ( 6.880 0.442 30.286) 31.061 9.869 ( 11.302 1.823 -26.831) 29.171 11.328 ( -23.075 0.158 7.375) 24.225 11.488 ( -22.555 0.193 -8.971) 24.275 12.788 ( -14.454 -0.527 14.091) 20.193 12.961 ( -14.341 -0.522 -6.437) 15.728 13.995 ( 15.247 -6.234 18.108) 24.480 14.143 ( 20.607 -1.995 3.310) 20.966 14.778 ( 9.020 -0.520 -2.230) 9.307 14.935 ( 6.323 -0.422 -17.116) 18.251 ======================= Grid point 355 (111/125) ======================= q-point: (-0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -4.363 -0.906 12.055) 12.852 1.528 ( 0.713 1.511 7.518) 7.702 1.711 ( 4.471 0.097 -7.334) 8.590 1.759 ( -2.217 -1.506 -9.080) 9.468 1.840 ( 0.788 -1.615 2.603) 3.163 1.889 ( 0.228 -1.762 -2.761) 3.283 1.916 ( -8.499 -2.243 0.495) 8.804 1.972 ( -2.981 -3.259 -4.450) 6.270 2.301 ( -4.220 1.721 2.609) 5.252 2.330 ( -2.289 0.830 -0.463) 2.479 2.889 ( 3.554 -1.340 11.073) 11.707 3.099 ( 4.280 -1.034 -10.387) 11.282 3.475 ( 12.789 -0.461 2.951) 13.134 3.538 ( 13.829 -0.083 -3.066) 14.165 4.638 ( -8.639 6.311 5.712) 12.128 4.720 ( -3.607 4.188 -2.705) 6.154 5.073 ( -5.294 -1.638 2.790) 6.205 5.154 ( -2.762 -2.178 -4.701) 5.872 8.637 ( -9.014 0.793 15.779) 18.189 8.815 ( -13.673 0.870 -2.888) 14.002 9.419 ( 4.694 1.648 32.964) 33.337 10.030 ( 7.935 3.538 -29.985) 31.218 10.861 ( -24.008 0.141 5.717) 24.680 11.002 ( -26.220 0.117 -9.006) 27.724 12.577 ( -8.643 -0.412 10.374) 13.509 12.743 ( -9.419 -0.335 -7.767) 12.213 14.347 ( 13.988 -11.190 24.023) 29.966 14.508 ( 15.255 -2.868 7.216) 17.118 14.954 ( 8.338 -0.144 -6.369) 10.493 15.076 ( 7.558 -1.115 -18.546) 20.058 ======================= Grid point 356 (112/125) ======================= q-point: (-0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -3.425 -0.636 15.620) 16.003 1.482 ( -4.798 1.419 13.173) 14.091 1.693 ( -3.463 -0.339 -13.679) 14.115 1.752 ( -1.908 0.253 -11.309) 11.472 1.842 ( -0.509 -0.693 1.782) 1.979 1.879 ( 1.370 -1.229 1.439) 2.337 1.890 ( 0.565 -1.079 -0.160) 1.229 1.992 ( 2.901 -1.467 -6.148) 6.955 2.205 ( -4.459 0.972 4.460) 6.382 2.276 ( -2.934 0.464 -2.758) 4.053 2.982 ( 3.515 -3.338 11.714) 12.678 3.189 ( 3.437 -1.799 -9.673) 10.422 3.715 ( 11.991 1.974 3.531) 12.655 3.767 ( 10.241 2.398 -1.655) 10.648 4.409 ( -9.955 3.223 10.455) 14.792 4.605 ( -4.902 1.832 -9.541) 10.882 5.006 ( -2.869 -1.223 5.193) 6.057 5.132 ( -1.211 -1.245 -7.072) 7.282 8.487 ( -5.852 0.213 12.423) 13.734 8.591 ( -8.711 0.244 0.897) 8.761 9.469 ( 2.371 2.333 34.427) 34.587 10.112 ( 4.242 4.238 -31.482) 32.048 10.480 ( -14.797 0.329 3.038) 15.109 10.575 ( -16.976 0.225 -7.140) 18.418 12.456 ( -4.396 -0.014 8.020) 9.146 12.605 ( -5.116 0.020 -7.726) 9.266 14.677 ( 8.841 -12.283 21.804) 26.542 14.756 ( 8.416 -3.710 12.389) 15.430 15.077 ( 4.481 0.279 -8.587) 9.690 15.224 ( 5.840 -2.395 -19.348) 20.351 ======================= Grid point 357 (113/125) ======================= q-point: (-0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.000 -0.436 16.833) 16.839 1.402 ( -0.000 1.349 16.605) 16.660 1.664 ( 0.000 -0.229 -15.038) 15.040 1.710 ( -0.000 0.734 -14.893) 14.911 1.849 ( 0.000 -0.444 1.814) 1.868 1.893 ( 0.000 -0.615 -2.910) 2.974 1.926 ( 0.000 -0.620 6.006) 6.038 2.044 ( 0.000 -0.625 -5.983) 6.016 2.145 ( -0.000 0.571 5.115) 5.147 2.234 ( -0.000 0.287 -3.860) 3.870 3.050 ( 0.000 -3.512 11.130) 11.671 3.240 ( 0.000 -1.786 -8.690) 8.871 3.821 ( -0.000 4.074 1.822) 4.463 3.845 ( -0.000 3.545 -0.448) 3.573 4.284 ( 0.000 -0.127 14.004) 14.004 4.548 ( 0.000 -0.231 -13.047) 13.049 4.986 ( 0.000 -0.631 6.187) 6.219 5.128 ( 0.000 -0.624 -7.830) 7.855 8.429 ( 0.000 -0.023 11.092) 11.092 8.505 ( 0.000 -0.025 2.234) 2.234 9.473 ( -0.000 1.996 34.621) 34.679 10.122 ( -0.000 3.468 -32.136) 32.322 10.328 ( -0.000 0.362 2.520) 2.546 10.405 ( -0.000 0.257 -6.089) 6.094 12.413 ( -0.000 0.112 7.150) 7.150 12.555 ( -0.000 0.122 -7.595) 7.596 14.811 ( 0.000 -2.532 15.648) 15.852 14.915 ( 0.000 -10.376 16.115) 19.166 15.117 ( -0.000 0.321 -9.510) 9.516 15.306 ( 0.000 -2.341 -17.400) 17.557 ======================= Grid point 360 (114/125) ======================= q-point: ( 0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 0.720 -0.000 0.483) 0.867 1.466 ( -2.987 0.000 -3.882) 4.898 1.767 ( 4.040 -0.000 8.895) 9.769 1.816 ( -1.377 0.000 2.415) 2.779 1.895 ( -0.519 0.000 -2.129) 2.191 1.934 ( 3.124 -0.000 -4.497) 5.475 1.968 ( -7.551 0.000 5.198) 9.166 2.082 ( -5.441 0.000 -6.091) 8.167 2.429 ( 2.595 -0.000 0.870) 2.737 2.443 ( 3.822 -0.000 -0.476) 3.851 2.844 ( 3.277 -0.000 7.108) 7.827 2.980 ( -1.346 0.000 -5.977) 6.127 3.118 ( -8.911 0.000 -0.341) 8.917 3.169 ( -4.409 0.000 -6.600) 7.937 4.753 ( 3.107 -0.000 1.167) 3.319 4.754 ( 5.783 -0.000 1.167) 5.900 5.254 ( 1.803 -0.000 1.847) 2.581 5.274 ( 0.119 -0.000 0.311) 0.333 8.969 ( 9.176 -0.000 23.680) 25.396 9.193 ( -6.700 0.000 26.001) 26.851 9.344 ( 14.543 -0.000 -13.427) 19.794 9.634 ( -10.625 0.000 -20.927) 23.470 11.652 ( 9.707 -0.000 6.665) 11.775 11.784 ( 8.312 -0.000 -6.868) 10.782 13.098 ( 14.464 -0.000 23.880) 27.919 13.298 ( 19.693 -0.000 -2.611) 19.865 13.744 ( -24.892 0.000 2.465) 25.014 13.760 ( -19.483 0.000 -2.530) 19.647 14.659 ( -4.854 0.000 3.146) 5.784 14.850 ( -2.801 0.000 -15.212) 15.468 ======================= Grid point 361 (115/125) ======================= q-point: ( 0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 0.590 0.174 -0.604) 0.862 1.471 ( 4.380 0.038 -3.539) 5.631 1.748 ( -7.195 -0.019 7.676) 10.521 1.785 ( -2.331 -0.549 2.101) 3.186 1.849 ( -1.476 0.322 1.612) 2.210 1.895 ( -0.960 2.020 -0.554) 2.304 1.942 ( -3.063 -2.824 -1.766) 4.525 2.018 ( -0.595 -1.283 -5.856) 6.024 2.449 ( -0.537 0.654 1.167) 1.442 2.457 ( -1.777 -0.205 0.249) 1.806 2.904 ( -0.659 0.595 4.923) 5.002 2.979 ( 1.374 0.318 -3.210) 3.506 3.052 ( 5.499 -0.129 0.463) 5.520 3.142 ( 1.827 -0.121 -8.550) 8.744 4.806 ( 2.323 0.228 3.103) 3.883 4.852 ( 4.155 0.173 -1.423) 4.395 5.239 ( -3.496 0.458 2.612) 4.388 5.256 ( -2.158 -0.455 0.502) 2.262 9.020 ( -7.667 0.348 24.341) 25.522 9.168 ( 7.912 -0.189 26.296) 27.461 9.383 ( -12.645 0.233 -11.684) 17.218 9.644 ( 13.777 0.081 -24.053) 27.719 11.656 ( -9.325 0.050 6.774) 11.526 11.789 ( -7.850 0.046 -6.822) 10.400 13.099 ( -15.830 0.010 24.754) 29.383 13.291 ( -21.466 -0.039 -1.968) 21.556 13.659 ( 10.103 -0.681 0.620) 10.144 13.706 ( 22.125 -0.298 -0.157) 22.127 14.642 ( 3.310 -0.100 2.804) 4.339 14.845 ( 2.251 -0.043 -16.524) 16.676 ======================= Grid point 362 (116/125) ======================= q-point: (-0.56 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 2.113 0.632 3.848) 4.435 1.561 ( 2.428 1.317 -1.709) 3.248 1.624 ( -1.812 -1.549 4.567) 5.152 1.738 ( -3.586 -2.576 -1.235) 4.585 1.829 ( -1.105 0.052 -1.068) 1.537 1.849 ( -1.410 -0.746 -3.859) 4.176 1.936 ( -1.355 -2.568 0.922) 3.046 1.994 ( -4.425 -1.922 -4.444) 6.559 2.397 ( -3.006 0.402 2.373) 3.851 2.414 ( -2.917 1.156 1.142) 3.339 2.866 ( -0.664 1.078 7.419) 7.526 3.019 ( 2.769 -0.098 -7.664) 8.150 3.243 ( 9.905 -0.178 -1.561) 10.029 3.260 ( 12.395 -0.861 -2.525) 12.679 4.828 ( 0.609 1.841 3.690) 4.169 4.884 ( -0.340 3.322 -1.426) 3.631 5.143 ( -5.962 -0.908 2.818) 6.656 5.185 ( -5.680 -1.140 -1.338) 5.946 8.842 ( -9.879 0.696 20.048) 22.361 9.114 ( -14.802 0.661 -7.787) 16.739 9.325 ( 7.802 0.320 30.890) 31.861 9.895 ( 12.678 1.244 -28.262) 31.001 11.331 ( -23.094 0.130 7.435) 24.262 11.491 ( -22.584 0.146 -8.958) 24.296 12.781 ( -14.635 -0.338 14.098) 20.324 12.953 ( -14.383 -0.343 -6.485) 15.781 13.906 ( 11.788 -4.019 21.725) 25.042 14.114 ( 19.607 -1.341 1.211) 19.690 14.772 ( 9.212 -0.280 -2.503) 9.550 14.929 ( 6.068 -0.273 -17.765) 18.775 ======================= Grid point 363 (117/125) ======================= q-point: (-0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -4.371 -0.422 11.554) 12.360 1.557 ( 1.045 2.051 5.457) 5.922 1.711 ( 3.251 -0.739 -8.916) 9.519 1.719 ( 0.386 -2.661 -2.489) 3.664 1.816 ( -0.117 -0.985 0.059) 0.994 1.855 ( 0.248 -2.104 -2.800) 3.511 1.887 ( -6.511 -1.266 -1.107) 6.725 1.921 ( -2.170 -2.631 -4.480) 5.630 2.329 ( -4.688 1.465 2.371) 5.454 2.342 ( -2.546 0.583 0.869) 2.752 2.875 ( 1.929 -0.306 10.583) 10.762 3.085 ( 3.678 -0.694 -10.529) 11.175 3.469 ( 13.788 -0.254 3.200) 14.157 3.538 ( 15.345 0.003 -3.345) 15.705 4.739 ( -9.527 5.442 4.793) 11.973 4.790 ( -3.836 3.901 -0.278) 5.478 5.044 ( -5.688 -1.633 1.550) 6.117 5.112 ( -2.529 -2.769 -4.478) 5.841 8.649 ( -9.477 0.625 15.978) 18.588 8.828 ( -14.127 0.683 -2.850) 14.428 9.447 ( 5.725 1.510 34.108) 34.618 10.088 ( 9.371 3.236 -32.093) 33.589 10.863 ( -23.923 0.163 5.740) 24.603 11.005 ( -26.213 0.131 -8.948) 27.699 12.570 ( -8.337 -0.363 10.412) 13.343 12.737 ( -9.122 -0.298 -7.852) 12.040 14.167 ( 9.950 -9.618 30.628) 33.609 14.457 ( 14.419 -2.981 2.602) 14.952 14.952 ( 8.774 -0.045 -6.300) 10.802 15.061 ( 6.926 -0.700 -19.130) 20.357 ======================= Grid point 364 (118/125) ======================= q-point: (-0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -2.812 0.014 14.623) 14.891 1.510 ( -4.253 1.806 11.501) 12.394 1.689 ( -3.180 -0.118 -13.885) 14.245 1.749 ( -0.632 -0.702 -6.566) 6.634 1.830 ( -0.736 -0.767 0.445) 1.152 1.857 ( 1.576 -1.420 0.173) 2.129 1.867 ( 1.181 -1.361 -1.169) 2.148 1.963 ( 4.014 -2.000 -6.374) 7.794 2.223 ( -4.893 1.127 4.181) 6.534 2.283 ( -3.225 0.370 -1.905) 3.764 2.932 ( 2.384 -2.426 12.590) 13.041 3.160 ( 2.947 -1.520 -10.747) 11.247 3.745 ( 14.860 1.551 4.342) 15.559 3.808 ( 12.925 2.328 -1.910) 13.271 4.468 ( -13.406 3.518 9.393) 16.743 4.641 ( -7.811 2.337 -8.328) 11.655 4.982 ( -2.285 -1.540 5.092) 5.790 5.107 ( -0.516 -1.638 -7.100) 7.305 8.491 ( -6.268 0.212 12.497) 13.982 8.595 ( -9.181 0.245 0.895) 9.228 9.513 ( 3.017 2.684 35.882) 36.109 10.191 ( 5.015 4.934 -33.689) 34.416 10.486 ( -14.506 0.395 2.897) 14.798 10.579 ( -16.790 0.262 -7.023) 18.201 12.456 ( -4.098 -0.018 8.056) 9.038 12.606 ( -4.853 0.021 -7.755) 9.148 14.434 ( 6.838 -14.991 31.416) 35.475 14.699 ( 7.750 -3.865 6.438) 10.792 15.082 ( 4.792 0.353 -8.090) 9.409 15.186 ( 4.817 -1.823 -21.088) 21.708 ======================= Grid point 365 (119/125) ======================= q-point: (-0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.000 0.046 16.067) 16.067 1.433 ( -0.000 2.263 15.934) 16.094 1.660 ( 0.000 -0.153 -15.808) 15.809 1.725 ( -0.000 0.924 -13.110) 13.142 1.836 ( 0.000 -1.048 1.401) 1.750 1.876 ( 0.000 -1.572 -2.773) 3.187 1.914 ( 0.000 -0.755 4.843) 4.901 2.029 ( 0.000 -1.157 -6.171) 6.278 2.157 ( -0.000 0.819 5.036) 5.102 2.239 ( -0.000 0.264 -3.312) 3.322 2.985 ( 0.000 -3.766 12.684) 13.232 3.206 ( 0.000 -2.062 -10.120) 10.328 3.903 ( -0.000 5.219 1.680) 5.483 3.918 ( -0.000 4.824 0.232) 4.830 4.281 ( 0.000 -0.194 13.877) 13.879 4.542 ( 0.000 -0.358 -12.936) 12.941 4.972 ( 0.000 -0.999 6.192) 6.272 5.113 ( 0.000 -1.070 -7.845) 7.917 8.428 ( 0.000 -0.037 11.088) 11.088 8.504 ( 0.000 -0.040 2.230) 2.230 9.517 ( -0.000 3.057 35.997) 36.127 10.199 ( -0.000 5.360 -34.140) 34.558 10.336 ( -0.000 0.557 2.435) 2.498 10.410 ( -0.000 0.395 -5.953) 5.966 12.415 ( -0.000 0.171 7.174) 7.176 12.557 ( -0.000 0.187 -7.595) 7.598 14.639 ( 0.000 -16.376 27.419) 31.938 14.805 ( 0.000 -3.624 10.486) 11.094 15.124 ( -0.000 0.525 -9.003) 9.019 15.257 ( 0.000 -3.051 -21.373) 21.590 ======================= Grid point 370 (120/125) ======================= q-point: (-0.67 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 1.945 -0.000 3.868) 4.330 1.581 ( 6.721 -0.000 -6.497) 9.348 1.602 ( -5.463 0.000 8.641) 10.223 1.714 ( -4.469 0.000 -0.456) 4.492 1.830 ( -1.032 0.000 -0.924) 1.386 1.844 ( -2.718 0.000 -4.319) 5.103 1.913 ( -0.658 0.000 1.119) 1.298 1.977 ( -4.139 0.000 -4.823) 6.356 2.400 ( -2.909 0.000 2.843) 4.068 2.424 ( -2.840 0.000 1.019) 3.017 2.876 ( -1.062 0.000 6.782) 6.864 3.019 ( 2.581 -0.000 -7.304) 7.747 3.243 ( 8.889 -0.000 -2.041) 9.120 3.252 ( 13.566 -0.000 -2.020) 13.716 4.844 ( 1.273 -0.000 4.260) 4.446 4.913 ( 1.096 -0.000 -2.217) 2.473 5.135 ( -6.769 0.000 2.921) 7.373 5.174 ( -6.365 0.000 -1.083) 6.456 8.848 ( -9.948 0.000 20.109) 22.435 9.119 ( -14.807 0.000 -7.721) 16.699 9.327 ( 8.174 -0.000 31.133) 32.188 9.906 ( 13.235 -0.000 -28.843) 31.735 11.332 ( -23.101 0.000 7.457) 24.275 11.493 ( -22.593 0.000 -8.949) 24.301 12.778 ( -14.709 0.000 14.103) 20.378 12.950 ( -14.400 0.000 -6.502) 15.800 13.871 ( 10.432 -0.000 23.097) 25.344 14.103 ( 19.173 -0.000 0.373) 19.177 14.769 ( 9.289 -0.000 -2.598) 9.646 14.926 ( 5.989 -0.000 -17.969) 18.940 ======================= Grid point 372 (121/125) ======================= q-point: (-0.56 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -4.044 -0.046 10.813) 11.544 1.597 ( 0.653 2.841 2.968) 4.160 1.653 ( 0.795 -3.786 0.466) 3.896 1.714 ( 4.149 0.033 -6.717) 7.896 1.810 ( -0.380 0.197 -1.921) 1.968 1.825 ( 0.339 -1.396 -3.242) 3.546 1.873 ( -5.596 -0.405 -1.986) 5.951 1.891 ( -1.824 -0.956 -4.177) 4.657 2.346 ( -4.882 0.582 2.225) 5.397 2.349 ( -2.722 0.193 1.855) 3.299 2.875 ( 0.949 0.079 9.804) 9.851 3.077 ( 3.366 -0.237 -10.424) 10.956 3.466 ( 14.265 -0.067 3.319) 14.646 3.538 ( 16.182 0.011 -3.491) 16.554 4.809 ( -10.613 2.697 4.757) 11.939 4.836 ( -3.459 1.295 2.041) 4.220 5.028 ( -6.807 -0.145 -0.669) 6.841 5.069 ( -1.344 -2.097 -4.181) 4.867 8.657 ( -9.758 0.229 16.088) 18.818 8.836 ( -14.396 0.250 -2.836) 14.675 9.465 ( 6.387 0.610 34.867) 35.452 10.128 ( 10.324 1.313 -33.561) 35.138 10.865 ( -23.876 0.074 5.751) 24.560 11.006 ( -26.218 0.059 -8.903) 27.688 12.566 ( -8.140 -0.144 10.434) 13.234 12.734 ( -8.928 -0.118 -7.908) 11.927 14.052 ( 7.384 -3.759 34.608) 35.586 14.420 ( 13.580 -1.283 -0.615) 13.655 14.952 ( 9.022 -0.006 -6.157) 10.923 15.053 ( 6.785 -0.198 -19.076) 20.248 ======================= Grid point 373 (122/125) ======================= q-point: (-0.44 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -2.032 0.610 13.099) 13.270 1.537 ( -3.794 1.323 9.422) 10.242 1.690 ( -2.858 0.260 -13.250) 13.558 1.730 ( 1.470 -1.390 -0.618) 2.116 1.814 ( -0.843 -1.003 0.513) 1.407 1.829 ( -0.461 -1.725 -1.034) 2.064 1.862 ( 2.492 0.649 -4.633) 5.301 1.930 ( 5.130 -1.856 -6.367) 8.384 2.240 ( -5.281 0.780 3.921) 6.624 2.287 ( -3.481 0.169 -0.852) 3.588 2.905 ( 1.524 -0.960 12.527) 12.656 3.141 ( 2.612 -0.792 -11.334) 11.658 3.765 ( 16.750 0.798 5.035) 17.508 3.840 ( 15.043 1.340 -2.327) 15.281 4.517 ( -16.054 2.257 8.878) 18.483 4.677 ( -10.546 1.742 -7.399) 13.000 4.959 ( -1.522 -1.132 4.918) 5.271 5.082 ( 0.354 -1.261 -7.101) 7.221 8.494 ( -6.599 0.122 12.552) 14.182 8.599 ( -9.557 0.142 0.888) 9.599 9.551 ( 3.552 1.767 37.171) 37.382 10.262 ( 5.653 3.313 -35.784) 36.379 10.492 ( -14.242 0.272 2.706) 14.499 10.583 ( -16.642 0.172 -6.899) 18.016 12.455 ( -3.833 -0.013 8.087) 8.949 12.606 ( -4.621 0.013 -7.782) 9.050 14.222 ( 4.644 -9.618 38.443) 39.899 14.636 ( 7.205 -3.199 0.178) 7.885 15.088 ( 5.030 0.228 -7.456) 8.997 15.167 ( 4.407 -0.579 -20.494) 20.970 ======================= Grid point 374 (123/125) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -0.000 0.923 14.550) 14.579 1.472 ( -0.000 2.305 15.051) 15.227 1.660 ( -0.000 0.179 -16.265) 16.266 1.736 ( -0.000 0.301 -9.171) 9.176 1.815 ( 0.000 -1.406 0.779) 1.608 1.843 ( 0.000 -2.276 -2.148) 3.130 1.906 ( 0.000 -0.086 1.569) 1.572 2.007 ( 0.000 -1.407 -6.216) 6.374 2.170 ( -0.000 0.733 4.933) 4.988 2.242 ( -0.000 0.099 -2.353) 2.355 2.935 ( 0.000 -2.162 13.414) 13.587 3.177 ( 0.000 -1.381 -11.219) 11.304 3.982 ( -0.000 4.036 1.798) 4.419 3.993 ( -0.000 3.905 0.769) 3.980 4.278 ( 0.000 -0.170 13.729) 13.730 4.537 ( 0.000 -0.319 -12.807) 12.811 4.955 ( 0.000 -0.923 6.109) 6.178 5.095 ( 0.000 -1.071 -7.803) 7.876 8.428 ( 0.000 -0.034 11.082) 11.082 8.503 ( 0.000 -0.038 2.225) 2.226 9.566 ( -0.000 2.688 37.557) 37.653 10.287 ( -0.000 4.817 -36.624) 36.940 10.345 ( -0.000 0.491 2.338) 2.389 10.417 ( -0.000 0.349 -5.799) 5.809 12.418 ( -0.000 0.151 7.202) 7.204 12.560 ( -0.000 0.164 -7.596) 7.598 14.372 ( 0.000 -14.377 36.690) 39.406 14.738 ( 0.000 -4.246 3.400) 5.439 15.133 ( -0.000 0.458 -8.098) 8.110 15.219 ( 0.000 -1.405 -21.735) 21.780 ======================= Grid point 381 (124/125) ======================= q-point: (-0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -1.641 0.000 12.234) 12.343 1.549 ( -3.665 0.000 8.284) 9.058 1.694 ( -3.052 0.000 -12.888) 13.245 1.715 ( 2.828 -0.000 1.720) 3.310 1.806 ( -0.508 0.000 0.396) 0.644 1.811 ( -1.114 0.000 -0.444) 1.199 1.873 ( 1.540 -0.000 -6.996) 7.163 1.910 ( 6.274 -0.000 -5.772) 8.525 2.246 ( -5.434 0.000 3.801) 6.631 2.289 ( -3.578 0.000 -0.367) 3.596 2.897 ( 1.205 -0.000 12.309) 12.367 3.134 ( 2.499 -0.000 -11.483) 11.751 3.772 ( 17.376 -0.000 5.290) 18.163 3.851 ( 15.827 -0.000 -2.517) 16.026 4.537 ( -17.060 0.000 8.785) 19.189 4.692 ( -11.739 0.000 -7.073) 13.705 4.949 ( -1.114 0.000 4.816) 4.943 5.071 ( 0.823 -0.000 -7.096) 7.143 8.495 ( -6.722 0.000 12.571) 14.256 8.600 ( -9.696 0.000 0.884) 9.736 9.566 ( 3.755 -0.000 37.684) 37.871 10.291 ( 5.893 -0.000 -36.657) 37.128 10.494 ( -14.127 0.000 2.593) 14.363 10.584 ( -16.589 0.000 -6.840) 17.944 12.455 ( -3.728 0.000 8.098) 8.915 12.606 ( -4.529 0.000 -7.792) 9.013 14.139 ( 3.781 -0.000 41.099) 41.273 14.607 ( 6.881 -0.000 -2.453) 7.306 15.089 ( 5.115 -0.000 -7.193) 8.827 15.163 ( 4.367 -0.000 -19.997) 20.468 ======================= Grid point 383 (125/125) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -0.000 0.682 13.058) 13.076 1.502 ( -0.000 1.050 14.361) 14.400 1.664 ( -0.000 0.186 -16.299) 16.300 1.736 ( 0.000 -0.144 -5.099) 5.101 1.797 ( 0.000 -0.499 0.160) 0.524 1.809 ( 0.000 -1.452 -1.183) 1.873 1.910 ( -0.000 0.351 -2.328) 2.354 1.987 ( 0.000 -0.820 -5.867) 5.924 2.180 ( -0.000 0.307 4.836) 4.845 2.243 ( -0.000 0.016 -1.560) 1.560 2.913 ( 0.000 -0.615 13.361) 13.375 3.162 ( 0.000 -0.467 -11.703) 11.712 4.029 ( -0.000 1.496 1.993) 2.492 4.039 ( -0.000 1.503 1.016) 1.814 4.276 ( 0.000 -0.067 13.630) 13.630 4.533 ( 0.000 -0.127 -12.719) 12.720 4.944 ( 0.000 -0.379 6.000) 6.012 5.081 ( 0.000 -0.462 -7.743) 7.757 8.427 ( 0.000 -0.014 11.078) 11.078 8.503 ( 0.000 -0.016 2.222) 2.222 9.599 ( -0.000 1.062 38.581) 38.596 10.345 ( -0.000 1.945 -38.436) 38.485 10.351 ( -0.000 0.194 2.275) 2.283 10.421 ( -0.000 0.138 -5.698) 5.700 12.420 ( -0.000 0.060 7.220) 7.220 12.562 ( -0.000 0.065 -7.597) 7.597 14.199 ( 0.000 -5.623 42.214) 42.586 14.681 ( 0.000 -2.001 -2.146) 2.934 15.138 ( -0.000 0.173 -7.460) 7.462 15.207 ( 0.000 -0.243 -20.642) 20.644 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21870 10.0 286.387 200.656 369.674 0.000 0.000 -0.000 3/21870 20.0 76.778 31.741 109.944 0.000 0.000 -0.000 3/21870 30.0 42.619 15.262 60.995 0.000 0.000 -0.000 3/21870 40.0 29.101 9.855 41.044 0.000 0.000 -0.000 3/21870 50.0 22.137 7.262 30.824 0.000 0.000 -0.000 3/21870 60.0 17.924 5.756 24.758 0.000 0.000 -0.000 3/21870 70.0 15.091 4.774 20.782 0.000 0.000 -0.000 3/21870 80.0 13.048 4.083 17.987 0.000 0.000 -0.000 3/21870 90.0 11.503 3.570 15.913 0.000 0.000 -0.000 3/21870 100.0 10.294 3.175 14.310 0.000 0.000 -0.000 3/21870 110.0 9.323 2.861 13.029 0.000 0.000 -0.000 3/21870 120.0 8.526 2.606 11.979 0.000 0.000 -0.000 3/21870 130.0 7.861 2.395 11.099 0.000 0.000 -0.000 3/21870 140.0 7.296 2.218 10.348 0.000 0.000 -0.000 3/21870 150.0 6.810 2.066 9.699 0.000 0.000 -0.000 3/21870 160.0 6.388 1.935 9.132 0.000 0.000 -0.000 3/21870 170.0 6.018 1.820 8.630 0.000 0.000 -0.000 3/21870 180.0 5.689 1.719 8.182 0.000 0.000 -0.000 3/21870 190.0 5.396 1.629 7.781 0.000 0.000 -0.000 3/21870 200.0 5.133 1.548 7.418 0.000 0.000 -0.000 3/21870 210.0 4.895 1.475 7.088 0.000 0.000 -0.000 3/21870 220.0 4.678 1.409 6.786 0.000 0.000 -0.000 3/21870 230.0 4.481 1.349 6.509 0.000 0.000 -0.000 3/21870 240.0 4.299 1.294 6.255 0.000 0.000 -0.000 3/21870 250.0 4.132 1.243 6.019 0.000 0.000 -0.000 3/21870 260.0 3.978 1.197 5.801 0.000 0.000 -0.000 3/21870 270.0 3.835 1.153 5.598 0.000 0.000 -0.000 3/21870 280.0 3.701 1.113 5.409 0.000 0.000 -0.000 3/21870 290.0 3.577 1.076 5.232 0.000 0.000 -0.000 3/21870 300.0 3.461 1.041 5.066 0.000 0.000 -0.000 3/21870 310.0 3.353 1.008 4.910 0.000 0.000 -0.000 3/21870 320.0 3.251 0.977 4.764 0.000 0.000 -0.000 3/21870 330.0 3.155 0.948 4.626 0.000 0.000 -0.000 3/21870 340.0 3.064 0.921 4.495 0.000 0.000 -0.000 3/21870 350.0 2.979 0.895 4.372 0.000 0.000 -0.000 3/21870 360.0 2.898 0.871 4.255 0.000 0.000 -0.000 3/21870 370.0 2.821 0.848 4.145 0.000 0.000 -0.000 3/21870 380.0 2.749 0.826 4.040 0.000 0.000 -0.000 3/21870 390.0 2.680 0.805 3.940 0.000 0.000 -0.000 3/21870 400.0 2.614 0.785 3.844 0.000 0.000 -0.000 3/21870 410.0 2.551 0.767 3.754 0.000 0.000 -0.000 3/21870 420.0 2.492 0.749 3.667 0.000 0.000 -0.000 3/21870 430.0 2.435 0.732 3.584 0.000 0.000 -0.000 3/21870 440.0 2.381 0.715 3.505 0.000 0.000 -0.000 3/21870 450.0 2.329 0.700 3.430 0.000 0.000 -0.000 3/21870 460.0 2.279 0.685 3.357 0.000 0.000 -0.000 3/21870 470.0 2.231 0.670 3.287 0.000 0.000 -0.000 3/21870 480.0 2.185 0.656 3.221 0.000 0.000 -0.000 3/21870 490.0 2.142 0.643 3.157 0.000 0.000 -0.000 3/21870 500.0 2.099 0.631 3.095 0.000 0.000 -0.000 3/21870 510.0 2.059 0.618 3.036 0.000 0.000 -0.000 3/21870 520.0 2.020 0.607 2.979 0.000 0.000 -0.000 3/21870 530.0 1.982 0.595 2.924 0.000 0.000 -0.000 3/21870 540.0 1.946 0.585 2.871 0.000 0.000 -0.000 3/21870 550.0 1.911 0.574 2.819 0.000 0.000 -0.000 3/21870 560.0 1.877 0.564 2.770 0.000 0.000 -0.000 3/21870 570.0 1.845 0.554 2.722 0.000 0.000 -0.000 3/21870 580.0 1.813 0.545 2.676 0.000 0.000 -0.000 3/21870 590.0 1.783 0.536 2.632 0.000 0.000 -0.000 3/21870 600.0 1.754 0.527 2.589 0.000 0.000 -0.000 3/21870 610.0 1.725 0.518 2.547 0.000 0.000 -0.000 3/21870 620.0 1.698 0.510 2.506 0.000 0.000 -0.000 3/21870 630.0 1.671 0.502 2.467 0.000 0.000 -0.000 3/21870 640.0 1.645 0.494 2.429 0.000 0.000 -0.000 3/21870 650.0 1.620 0.487 2.393 0.000 0.000 -0.000 3/21870 660.0 1.596 0.479 2.357 0.000 0.000 -0.000 3/21870 670.0 1.572 0.472 2.322 0.000 0.000 -0.000 3/21870 680.0 1.549 0.465 2.288 0.000 0.000 -0.000 3/21870 690.0 1.527 0.459 2.256 0.000 0.000 -0.000 3/21870 700.0 1.505 0.452 2.224 0.000 0.000 -0.000 3/21870 710.0 1.484 0.446 2.193 0.000 0.000 -0.000 3/21870 720.0 1.464 0.440 2.163 0.000 0.000 -0.000 3/21870 730.0 1.444 0.434 2.134 0.000 0.000 -0.000 3/21870 740.0 1.425 0.428 2.105 0.000 0.000 -0.000 3/21870 750.0 1.406 0.422 2.077 0.000 0.000 -0.000 3/21870 760.0 1.388 0.417 2.050 0.000 0.000 -0.000 3/21870 770.0 1.370 0.411 2.024 0.000 0.000 -0.000 3/21870 780.0 1.352 0.406 1.998 0.000 0.000 -0.000 3/21870 790.0 1.335 0.401 1.973 0.000 0.000 -0.000 3/21870 800.0 1.319 0.396 1.949 0.000 0.000 -0.000 3/21870 810.0 1.302 0.391 1.925 0.000 0.000 -0.000 3/21870 820.0 1.287 0.386 1.902 0.000 0.000 -0.000 3/21870 830.0 1.271 0.382 1.879 0.000 0.000 -0.000 3/21870 840.0 1.256 0.377 1.857 0.000 0.000 -0.000 3/21870 850.0 1.242 0.373 1.835 0.000 0.000 -0.000 3/21870 860.0 1.227 0.369 1.814 0.000 0.000 -0.000 3/21870 870.0 1.213 0.364 1.794 0.000 0.000 -0.000 3/21870 880.0 1.199 0.360 1.773 0.000 0.000 -0.000 3/21870 890.0 1.186 0.356 1.754 0.000 0.000 -0.000 3/21870 900.0 1.173 0.352 1.734 0.000 0.000 -0.000 3/21870 910.0 1.160 0.348 1.715 0.000 0.000 -0.000 3/21870 920.0 1.148 0.345 1.697 0.000 0.000 -0.000 3/21870 930.0 1.135 0.341 1.679 0.000 0.000 -0.000 3/21870 940.0 1.123 0.337 1.661 0.000 0.000 -0.000 3/21870 950.0 1.112 0.334 1.644 0.000 0.000 -0.000 3/21870 960.0 1.100 0.330 1.627 0.000 0.000 -0.000 3/21870 970.0 1.089 0.327 1.610 0.000 0.000 -0.000 3/21870 980.0 1.078 0.324 1.594 0.000 0.000 -0.000 3/21870 990.0 1.067 0.320 1.578 0.000 0.000 -0.000 3/21870 1000.0 1.056 0.317 1.562 0.000 0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:54:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|