----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:13:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.687636217213294 0.000000000000000 0.000000000000000 b -1.843818108606647 3.193586644022262 0.000000000000000 c 0.000000000000000 0.000000000000000 8.108194780000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 *2 N 0.00000000000000 0.00000000000000 0.34776360553089 14.007 3 N 0.00000000000000 0.00000000000000 0.65223639446911 14.007 *4 O 0.33333333333333 0.66666666666667 0.10230968805992 15.999 5 O 0.66666666666667 0.33333333333333 0.89769031194008 15.999 *6 Dy 0.66666666666667 0.33333333333333 0.17683250085748 162.500 7 Dy 0.33333333333333 0.66666666666667 0.82316749914252 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.687636217213294 0.000000000000000 0.000000000000000 b -1.843818108606647 3.193586644022262 0.000000000000000 c 0.000000000000000 0.000000000000000 8.108194780000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 *2 N 0.00000000000000 0.00000000000000 0.34776360553089 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.65223639446911 14.007 > 3 *4 O 0.33333333333333 0.66666666666667 0.10230968805992 15.999 > 4 5 O 0.66666666666667 0.33333333333333 0.89769031194008 15.999 > 5 *6 Dy 0.66666666666667 0.33333333333333 0.17683250085748 162.500 > 6 7 Dy 0.33333333333333 0.66666666666667 0.82316749914252 162.500 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.062908651639882 0.000000000000000 0.000000000000000 b -5.531454325819941 9.580759932066787 0.000000000000000 c 0.000000000000000 0.000000000000000 16.216389560000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 *19 N 0.00000000000000 0.00000000000000 0.17388180276545 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.17388180276545 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.17388180276545 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.17388180276545 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.17388180276545 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.17388180276545 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.17388180276545 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.17388180276545 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.17388180276545 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.67388180276545 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.67388180276545 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.67388180276545 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.67388180276545 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.67388180276545 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.67388180276545 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.67388180276545 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.67388180276545 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.67388180276545 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.32611819723455 14.007 > 3 38 N 0.33333333333333 0.00000000000000 0.32611819723455 14.007 > 3 39 N 0.66666666666667 0.00000000000000 0.32611819723455 14.007 > 3 40 N 0.00000000000000 0.33333333333333 0.32611819723455 14.007 > 3 41 N 0.33333333333333 0.33333333333333 0.32611819723455 14.007 > 3 42 N 0.66666666666667 0.33333333333333 0.32611819723455 14.007 > 3 43 N 0.00000000000000 0.66666666666667 0.32611819723455 14.007 > 3 44 N 0.33333333333333 0.66666666666667 0.32611819723455 14.007 > 3 45 N 0.66666666666667 0.66666666666667 0.32611819723455 14.007 > 3 46 N 0.00000000000000 0.00000000000000 0.82611819723455 14.007 > 3 47 N 0.33333333333333 0.00000000000000 0.82611819723455 14.007 > 3 48 N 0.66666666666667 0.00000000000000 0.82611819723455 14.007 > 3 49 N 0.00000000000000 0.33333333333333 0.82611819723455 14.007 > 3 50 N 0.33333333333333 0.33333333333333 0.82611819723455 14.007 > 3 51 N 0.66666666666667 0.33333333333333 0.82611819723455 14.007 > 3 52 N 0.00000000000000 0.66666666666667 0.82611819723455 14.007 > 3 53 N 0.33333333333333 0.66666666666667 0.82611819723455 14.007 > 3 54 N 0.66666666666667 0.66666666666667 0.82611819723455 14.007 > 3 *55 O 0.11111111111111 0.22222222222222 0.05115484402996 15.999 > 4 56 O 0.44444444444444 0.22222222222222 0.05115484402996 15.999 > 4 57 O 0.77777777777778 0.22222222222222 0.05115484402996 15.999 > 4 58 O 0.11111111111111 0.55555555555556 0.05115484402996 15.999 > 4 59 O 0.44444444444444 0.55555555555556 0.05115484402996 15.999 > 4 60 O 0.77777777777778 0.55555555555556 0.05115484402996 15.999 > 4 61 O 0.11111111111111 0.88888888888889 0.05115484402996 15.999 > 4 62 O 0.44444444444444 0.88888888888889 0.05115484402996 15.999 > 4 63 O 0.77777777777778 0.88888888888889 0.05115484402996 15.999 > 4 64 O 0.11111111111111 0.22222222222222 0.55115484402996 15.999 > 4 65 O 0.44444444444444 0.22222222222222 0.55115484402996 15.999 > 4 66 O 0.77777777777778 0.22222222222222 0.55115484402996 15.999 > 4 67 O 0.11111111111111 0.55555555555556 0.55115484402996 15.999 > 4 68 O 0.44444444444444 0.55555555555556 0.55115484402996 15.999 > 4 69 O 0.77777777777778 0.55555555555556 0.55115484402996 15.999 > 4 70 O 0.11111111111111 0.88888888888889 0.55115484402996 15.999 > 4 71 O 0.44444444444444 0.88888888888889 0.55115484402996 15.999 > 4 72 O 0.77777777777778 0.88888888888889 0.55115484402996 15.999 > 4 73 O 0.22222222222222 0.11111111111111 0.44884515597004 15.999 > 5 74 O 0.55555555555556 0.11111111111111 0.44884515597004 15.999 > 5 75 O 0.88888888888889 0.11111111111111 0.44884515597004 15.999 > 5 76 O 0.22222222222222 0.44444444444444 0.44884515597004 15.999 > 5 77 O 0.55555555555556 0.44444444444444 0.44884515597004 15.999 > 5 78 O 0.88888888888889 0.44444444444444 0.44884515597004 15.999 > 5 79 O 0.22222222222222 0.77777777777778 0.44884515597004 15.999 > 5 80 O 0.55555555555556 0.77777777777778 0.44884515597004 15.999 > 5 81 O 0.88888888888889 0.77777777777778 0.44884515597004 15.999 > 5 82 O 0.22222222222222 0.11111111111111 0.94884515597004 15.999 > 5 83 O 0.55555555555556 0.11111111111111 0.94884515597004 15.999 > 5 84 O 0.88888888888889 0.11111111111111 0.94884515597004 15.999 > 5 85 O 0.22222222222222 0.44444444444444 0.94884515597004 15.999 > 5 86 O 0.55555555555556 0.44444444444444 0.94884515597004 15.999 > 5 87 O 0.88888888888889 0.44444444444444 0.94884515597004 15.999 > 5 88 O 0.22222222222222 0.77777777777778 0.94884515597004 15.999 > 5 89 O 0.55555555555556 0.77777777777778 0.94884515597004 15.999 > 5 90 O 0.88888888888889 0.77777777777778 0.94884515597004 15.999 > 5 *91 Dy 0.22222222222222 0.11111111111111 0.08841625042874 162.500 > 6 92 Dy 0.55555555555556 0.11111111111111 0.08841625042874 162.500 > 6 93 Dy 0.88888888888889 0.11111111111111 0.08841625042874 162.500 > 6 94 Dy 0.22222222222222 0.44444444444444 0.08841625042874 162.500 > 6 95 Dy 0.55555555555556 0.44444444444444 0.08841625042874 162.500 > 6 96 Dy 0.88888888888889 0.44444444444444 0.08841625042874 162.500 > 6 97 Dy 0.22222222222222 0.77777777777778 0.08841625042874 162.500 > 6 98 Dy 0.55555555555556 0.77777777777778 0.08841625042874 162.500 > 6 99 Dy 0.88888888888889 0.77777777777778 0.08841625042874 162.500 > 6 100 Dy 0.22222222222222 0.11111111111111 0.58841625042874 162.500 > 6 101 Dy 0.55555555555556 0.11111111111111 0.58841625042874 162.500 > 6 102 Dy 0.88888888888889 0.11111111111111 0.58841625042874 162.500 > 6 103 Dy 0.22222222222222 0.44444444444444 0.58841625042874 162.500 > 6 104 Dy 0.55555555555556 0.44444444444444 0.58841625042874 162.500 > 6 105 Dy 0.88888888888889 0.44444444444444 0.58841625042874 162.500 > 6 106 Dy 0.22222222222222 0.77777777777778 0.58841625042874 162.500 > 6 107 Dy 0.55555555555556 0.77777777777778 0.58841625042874 162.500 > 6 108 Dy 0.88888888888889 0.77777777777778 0.58841625042874 162.500 > 6 109 Dy 0.11111111111111 0.22222222222222 0.41158374957126 162.500 > 7 110 Dy 0.44444444444444 0.22222222222222 0.41158374957126 162.500 > 7 111 Dy 0.77777777777778 0.22222222222222 0.41158374957126 162.500 > 7 112 Dy 0.11111111111111 0.55555555555556 0.41158374957126 162.500 > 7 113 Dy 0.44444444444444 0.55555555555556 0.41158374957126 162.500 > 7 114 Dy 0.77777777777778 0.55555555555556 0.41158374957126 162.500 > 7 115 Dy 0.11111111111111 0.88888888888889 0.41158374957126 162.500 > 7 116 Dy 0.44444444444444 0.88888888888889 0.41158374957126 162.500 > 7 117 Dy 0.77777777777778 0.88888888888889 0.41158374957126 162.500 > 7 118 Dy 0.11111111111111 0.22222222222222 0.91158374957126 162.500 > 7 119 Dy 0.44444444444444 0.22222222222222 0.91158374957126 162.500 > 7 120 Dy 0.77777777777778 0.22222222222222 0.91158374957126 162.500 > 7 121 Dy 0.11111111111111 0.55555555555556 0.91158374957126 162.500 > 7 122 Dy 0.44444444444444 0.55555555555556 0.91158374957126 162.500 > 7 123 Dy 0.77777777777778 0.55555555555556 0.91158374957126 162.500 > 7 124 Dy 0.11111111111111 0.88888888888889 0.91158374957126 162.500 > 7 125 Dy 0.44444444444444 0.88888888888889 0.91158374957126 162.500 > 7 126 Dy 0.77777777777778 0.88888888888889 0.91158374957126 162.500 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7035501 -0.0000000 0.0000000 0.0000000 3.7035501 0.0000000 0.0000000 0.0000000 5.1165954 -------------------------- Born effective charges -------------------------- 1 C -0.1713123 -0.0000000 0.0000000 0.0000000 -0.1713123 0.0000000 0.0000000 0.0000000 5.0794819 2 N -1.2032087 -0.0000000 0.0000000 0.0000000 -1.2032087 0.0000000 0.0000000 0.0000000 -3.8339621 3 N -1.2032087 -0.0000000 0.0000000 0.0000000 -1.2032087 0.0000000 0.0000000 0.0000000 -3.8339621 4 O -2.5167070 -0.0000000 0.0000000 0.0000000 -2.5167070 0.0000000 0.0000000 0.0000000 -2.7144171 5 O -2.5167070 -0.0000000 0.0000000 0.0000000 -2.5167070 0.0000000 0.0000000 0.0000000 -2.7144171 6 Dy 3.8055718 0.0000000 0.0000000 0.0000000 3.8055718 0.0000000 0.0000000 0.0000000 4.0086382 7 Dy 3.8055718 0.0000000 0.0000000 0.0000000 3.8055718 0.0000000 0.0000000 0.0000000 4.0086382 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.294 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.305 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:13:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:13:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.687636217213294 0.000000000000000 0.000000000000000 b -1.843818108606647 3.193586644022262 0.000000000000000 c 0.000000000000000 0.000000000000000 8.108194780000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.34776360553089 14.007 3 N 0.00000000000000 0.00000000000000 0.65223639446911 14.007 4 O 0.33333333333333 0.66666666666667 0.10230968805992 15.999 5 O 0.66666666666667 0.33333333333333 0.89769031194008 15.999 6 Dy 0.66666666666667 0.33333333333333 0.17683250085748 162.500 7 Dy 0.33333333333333 0.66666666666667 0.82316749914252 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.062908651639882 0.000000000000000 0.000000000000000 b -5.531454325819941 9.580759932066787 0.000000000000000 c 0.000000000000000 0.000000000000000 16.216389560000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.17388180276545 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.17388180276545 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.17388180276545 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.17388180276545 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.17388180276545 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.17388180276545 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.17388180276545 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.17388180276545 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.17388180276545 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.67388180276545 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.67388180276545 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.67388180276545 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.67388180276545 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.67388180276545 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.67388180276545 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.67388180276545 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.67388180276545 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.67388180276545 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.32611819723455 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.32611819723455 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.32611819723455 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.32611819723455 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.32611819723455 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.32611819723455 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.32611819723455 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.32611819723455 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.32611819723455 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.82611819723455 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.82611819723455 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.82611819723455 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.82611819723455 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.82611819723455 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.82611819723455 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.82611819723455 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.82611819723455 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.82611819723455 14.007 > 37 55 O 0.11111111111111 0.22222222222222 0.05115484402996 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.05115484402996 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.05115484402996 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.05115484402996 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.05115484402996 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.05115484402996 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.05115484402996 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.05115484402996 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.05115484402996 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.55115484402996 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.55115484402996 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.55115484402996 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.55115484402996 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.55115484402996 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.55115484402996 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.55115484402996 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.55115484402996 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.55115484402996 15.999 > 55 73 O 0.22222222222222 0.11111111111111 0.44884515597004 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.44884515597004 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.44884515597004 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.44884515597004 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.44884515597004 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.44884515597004 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.44884515597004 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.44884515597004 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.44884515597004 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.94884515597004 15.999 > 73 83 O 0.55555555555556 0.11111111111111 0.94884515597004 15.999 > 73 84 O 0.88888888888889 0.11111111111111 0.94884515597004 15.999 > 73 85 O 0.22222222222222 0.44444444444444 0.94884515597004 15.999 > 73 86 O 0.55555555555556 0.44444444444444 0.94884515597004 15.999 > 73 87 O 0.88888888888889 0.44444444444444 0.94884515597004 15.999 > 73 88 O 0.22222222222222 0.77777777777778 0.94884515597004 15.999 > 73 89 O 0.55555555555556 0.77777777777778 0.94884515597004 15.999 > 73 90 O 0.88888888888889 0.77777777777778 0.94884515597004 15.999 > 73 91 Dy 0.22222222222222 0.11111111111111 0.08841625042874 162.500 > 91 92 Dy 0.55555555555556 0.11111111111111 0.08841625042874 162.500 > 91 93 Dy 0.88888888888889 0.11111111111111 0.08841625042874 162.500 > 91 94 Dy 0.22222222222222 0.44444444444444 0.08841625042874 162.500 > 91 95 Dy 0.55555555555556 0.44444444444444 0.08841625042874 162.500 > 91 96 Dy 0.88888888888889 0.44444444444444 0.08841625042874 162.500 > 91 97 Dy 0.22222222222222 0.77777777777778 0.08841625042874 162.500 > 91 98 Dy 0.55555555555556 0.77777777777778 0.08841625042874 162.500 > 91 99 Dy 0.88888888888889 0.77777777777778 0.08841625042874 162.500 > 91 100 Dy 0.22222222222222 0.11111111111111 0.58841625042874 162.500 > 91 101 Dy 0.55555555555556 0.11111111111111 0.58841625042874 162.500 > 91 102 Dy 0.88888888888889 0.11111111111111 0.58841625042874 162.500 > 91 103 Dy 0.22222222222222 0.44444444444444 0.58841625042874 162.500 > 91 104 Dy 0.55555555555556 0.44444444444444 0.58841625042874 162.500 > 91 105 Dy 0.88888888888889 0.44444444444444 0.58841625042874 162.500 > 91 106 Dy 0.22222222222222 0.77777777777778 0.58841625042874 162.500 > 91 107 Dy 0.55555555555556 0.77777777777778 0.58841625042874 162.500 > 91 108 Dy 0.88888888888889 0.77777777777778 0.58841625042874 162.500 > 91 109 Dy 0.11111111111111 0.22222222222222 0.41158374957126 162.500 > 109 110 Dy 0.44444444444444 0.22222222222222 0.41158374957126 162.500 > 109 111 Dy 0.77777777777778 0.22222222222222 0.41158374957126 162.500 > 109 112 Dy 0.11111111111111 0.55555555555556 0.41158374957126 162.500 > 109 113 Dy 0.44444444444444 0.55555555555556 0.41158374957126 162.500 > 109 114 Dy 0.77777777777778 0.55555555555556 0.41158374957126 162.500 > 109 115 Dy 0.11111111111111 0.88888888888889 0.41158374957126 162.500 > 109 116 Dy 0.44444444444444 0.88888888888889 0.41158374957126 162.500 > 109 117 Dy 0.77777777777778 0.88888888888889 0.41158374957126 162.500 > 109 118 Dy 0.11111111111111 0.22222222222222 0.91158374957126 162.500 > 109 119 Dy 0.44444444444444 0.22222222222222 0.91158374957126 162.500 > 109 120 Dy 0.77777777777778 0.22222222222222 0.91158374957126 162.500 > 109 121 Dy 0.11111111111111 0.55555555555556 0.91158374957126 162.500 > 109 122 Dy 0.44444444444444 0.55555555555556 0.91158374957126 162.500 > 109 123 Dy 0.77777777777778 0.55555555555556 0.91158374957126 162.500 > 109 124 Dy 0.11111111111111 0.88888888888889 0.91158374957126 162.500 > 109 125 Dy 0.44444444444444 0.88888888888889 0.91158374957126 162.500 > 109 126 Dy 0.77777777777778 0.88888888888889 0.91158374957126 162.500 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7035501 -0.0000000 0.0000000 0.0000000 3.7035501 0.0000000 0.0000000 0.0000000 5.1165954 -------------------------- Born effective charges -------------------------- 1 C -0.1713123 -0.0000000 0.0000000 0.0000000 -0.1713123 0.0000000 0.0000000 0.0000000 5.0794819 2 N -1.2032087 -0.0000000 0.0000000 0.0000000 -1.2032087 0.0000000 0.0000000 0.0000000 -3.8339621 3 N -1.2032087 -0.0000000 0.0000000 0.0000000 -1.2032087 0.0000000 0.0000000 0.0000000 -3.8339621 4 O -2.5167070 -0.0000000 0.0000000 0.0000000 -2.5167070 0.0000000 0.0000000 0.0000000 -2.7144171 5 O -2.5167070 -0.0000000 0.0000000 0.0000000 -2.5167070 0.0000000 0.0000000 0.0000000 -2.7144171 6 Dy 3.8055718 0.0000000 0.0000000 0.0000000 3.8055718 0.0000000 0.0000000 0.0000000 4.0086382 7 Dy 3.8055718 0.0000000 0.0000000 0.0000000 3.8055718 0.0000000 0.0000000 0.0000000 4.0086382 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:13:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:13:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.687636217213294 0.000000000000000 0.000000000000000 b -1.843818108606647 3.193586644022262 0.000000000000000 c 0.000000000000000 0.000000000000000 8.108194780000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.34776360553089 14.007 3 N 0.00000000000000 0.00000000000000 0.65223639446911 14.007 4 O 0.33333333333333 0.66666666666667 0.10230968805992 15.999 5 O 0.66666666666667 0.33333333333333 0.89769031194008 15.999 6 Dy 0.66666666666667 0.33333333333333 0.17683250085748 162.500 7 Dy 0.33333333333333 0.66666666666667 0.82316749914252 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.062908651639882 0.000000000000000 0.000000000000000 b -5.531454325819941 9.580759932066787 0.000000000000000 c 0.000000000000000 0.000000000000000 16.216389560000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.17388180276545 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.17388180276545 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.17388180276545 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.17388180276545 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.17388180276545 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.17388180276545 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.17388180276545 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.17388180276545 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.17388180276545 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.67388180276545 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.67388180276545 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.67388180276545 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.67388180276545 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.67388180276545 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.67388180276545 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.67388180276545 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.67388180276545 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.67388180276545 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.32611819723455 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.32611819723455 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.32611819723455 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.32611819723455 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.32611819723455 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.32611819723455 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.32611819723455 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.32611819723455 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.32611819723455 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.82611819723455 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.82611819723455 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.82611819723455 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.82611819723455 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.82611819723455 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.82611819723455 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.82611819723455 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.82611819723455 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.82611819723455 14.007 > 37 55 O 0.11111111111111 0.22222222222222 0.05115484402996 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.05115484402996 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.05115484402996 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.05115484402996 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.05115484402996 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.05115484402996 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.05115484402996 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.05115484402996 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.05115484402996 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.55115484402996 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.55115484402996 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.55115484402996 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.55115484402996 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.55115484402996 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.55115484402996 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.55115484402996 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.55115484402996 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.55115484402996 15.999 > 55 73 O 0.22222222222222 0.11111111111111 0.44884515597004 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.44884515597004 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.44884515597004 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.44884515597004 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.44884515597004 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.44884515597004 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.44884515597004 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.44884515597004 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.44884515597004 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.94884515597004 15.999 > 73 83 O 0.55555555555556 0.11111111111111 0.94884515597004 15.999 > 73 84 O 0.88888888888889 0.11111111111111 0.94884515597004 15.999 > 73 85 O 0.22222222222222 0.44444444444444 0.94884515597004 15.999 > 73 86 O 0.55555555555556 0.44444444444444 0.94884515597004 15.999 > 73 87 O 0.88888888888889 0.44444444444444 0.94884515597004 15.999 > 73 88 O 0.22222222222222 0.77777777777778 0.94884515597004 15.999 > 73 89 O 0.55555555555556 0.77777777777778 0.94884515597004 15.999 > 73 90 O 0.88888888888889 0.77777777777778 0.94884515597004 15.999 > 73 91 Dy 0.22222222222222 0.11111111111111 0.08841625042874 162.500 > 91 92 Dy 0.55555555555556 0.11111111111111 0.08841625042874 162.500 > 91 93 Dy 0.88888888888889 0.11111111111111 0.08841625042874 162.500 > 91 94 Dy 0.22222222222222 0.44444444444444 0.08841625042874 162.500 > 91 95 Dy 0.55555555555556 0.44444444444444 0.08841625042874 162.500 > 91 96 Dy 0.88888888888889 0.44444444444444 0.08841625042874 162.500 > 91 97 Dy 0.22222222222222 0.77777777777778 0.08841625042874 162.500 > 91 98 Dy 0.55555555555556 0.77777777777778 0.08841625042874 162.500 > 91 99 Dy 0.88888888888889 0.77777777777778 0.08841625042874 162.500 > 91 100 Dy 0.22222222222222 0.11111111111111 0.58841625042874 162.500 > 91 101 Dy 0.55555555555556 0.11111111111111 0.58841625042874 162.500 > 91 102 Dy 0.88888888888889 0.11111111111111 0.58841625042874 162.500 > 91 103 Dy 0.22222222222222 0.44444444444444 0.58841625042874 162.500 > 91 104 Dy 0.55555555555556 0.44444444444444 0.58841625042874 162.500 > 91 105 Dy 0.88888888888889 0.44444444444444 0.58841625042874 162.500 > 91 106 Dy 0.22222222222222 0.77777777777778 0.58841625042874 162.500 > 91 107 Dy 0.55555555555556 0.77777777777778 0.58841625042874 162.500 > 91 108 Dy 0.88888888888889 0.77777777777778 0.58841625042874 162.500 > 91 109 Dy 0.11111111111111 0.22222222222222 0.41158374957126 162.500 > 109 110 Dy 0.44444444444444 0.22222222222222 0.41158374957126 162.500 > 109 111 Dy 0.77777777777778 0.22222222222222 0.41158374957126 162.500 > 109 112 Dy 0.11111111111111 0.55555555555556 0.41158374957126 162.500 > 109 113 Dy 0.44444444444444 0.55555555555556 0.41158374957126 162.500 > 109 114 Dy 0.77777777777778 0.55555555555556 0.41158374957126 162.500 > 109 115 Dy 0.11111111111111 0.88888888888889 0.41158374957126 162.500 > 109 116 Dy 0.44444444444444 0.88888888888889 0.41158374957126 162.500 > 109 117 Dy 0.77777777777778 0.88888888888889 0.41158374957126 162.500 > 109 118 Dy 0.11111111111111 0.22222222222222 0.91158374957126 162.500 > 109 119 Dy 0.44444444444444 0.22222222222222 0.91158374957126 162.500 > 109 120 Dy 0.77777777777778 0.22222222222222 0.91158374957126 162.500 > 109 121 Dy 0.11111111111111 0.55555555555556 0.91158374957126 162.500 > 109 122 Dy 0.44444444444444 0.55555555555556 0.91158374957126 162.500 > 109 123 Dy 0.77777777777778 0.55555555555556 0.91158374957126 162.500 > 109 124 Dy 0.11111111111111 0.88888888888889 0.91158374957126 162.500 > 109 125 Dy 0.44444444444444 0.88888888888889 0.91158374957126 162.500 > 109 126 Dy 0.77777777777778 0.88888888888889 0.91158374957126 162.500 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7035501 -0.0000000 0.0000000 0.0000000 3.7035501 0.0000000 0.0000000 0.0000000 5.1165954 -------------------------- Born effective charges -------------------------- 1 C -0.1713123 -0.0000000 0.0000000 0.0000000 -0.1713123 0.0000000 0.0000000 0.0000000 5.0794819 2 N -1.2032087 -0.0000000 0.0000000 0.0000000 -1.2032087 0.0000000 0.0000000 0.0000000 -3.8339621 3 N -1.2032087 -0.0000000 0.0000000 0.0000000 -1.2032087 0.0000000 0.0000000 0.0000000 -3.8339621 4 O -2.5167070 -0.0000000 0.0000000 0.0000000 -2.5167070 0.0000000 0.0000000 0.0000000 -2.7144171 5 O -2.5167070 -0.0000000 0.0000000 0.0000000 -2.5167070 0.0000000 0.0000000 0.0000000 -2.7144171 6 Dy 3.8055718 0.0000000 0.0000000 0.0000000 3.8055718 0.0000000 0.0000000 0.0000000 4.0086382 7 Dy 3.8055718 0.0000000 0.0000000 0.0000000 3.8055718 0.0000000 0.0000000 0.0000000 4.0086382 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... [ 16 16 6 ] 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: 0.91, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/162) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 162 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 2.850 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 6.507 ( 0.000 0.000 0.000) 0.000 6.507 ( 0.000 0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 12.826 ( 0.000 0.000 0.000) 0.000 12.826 ( 0.000 0.000 0.000) 0.000 13.542 ( 0.000 0.000 0.000) 0.000 14.330 ( 0.000 0.000 0.000) 0.000 14.703 ( 0.000 0.000 0.000) 0.000 14.703 ( 0.000 0.000 0.000) 0.000 18.880 ( 0.000 0.000 0.000) 0.000 18.880 ( 0.000 0.000 0.000) 0.000 39.245 ( 0.000 0.000 0.000) 0.000 64.057 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/162) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 18.250 10.537 3.406) 21.347 0.482 ( 21.341 12.321 4.244) 25.005 1.022 ( 44.901 25.924 -2.870) 51.926 2.889 ( 3.437 1.984 -0.630) 4.018 3.024 ( 14.639 8.452 -0.012) 16.903 5.779 ( -4.087 -2.360 -0.094) 4.720 5.885 ( 0.713 0.411 -0.745) 1.110 6.527 ( 1.783 1.029 -0.627) 2.152 6.527 ( 1.729 0.998 0.957) 2.214 7.483 ( -1.688 -0.975 1.933) 2.745 7.766 ( 0.989 0.571 -2.520) 2.766 12.797 ( -2.583 -1.491 -0.820) 3.093 13.293 ( -18.520 -10.693 1.527) 21.440 14.233 ( -8.288 -4.785 -2.231) 9.827 14.692 ( -0.877 -0.507 0.612) 1.184 14.920 ( 15.867 9.161 -8.220) 20.081 16.629 ( 4.312 2.490 8.243) 9.630 18.884 ( 0.333 0.192 -0.032) 0.386 19.282 ( -0.147 -0.085 0.510) 0.538 39.239 ( -0.545 -0.315 -0.001) 0.629 63.957 ( -8.672 -5.007 -0.021) 10.014 ======================= Grid point 2 (3/162) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 22.512 12.997 3.223) 26.194 0.964 ( 21.291 12.292 3.331) 24.809 2.020 ( 43.136 24.905 -1.327) 49.827 3.003 ( 6.558 3.786 -0.979) 7.635 3.461 ( 22.849 13.192 -0.127) 26.384 5.647 ( -7.383 -4.263 -0.772) 8.560 5.910 ( 1.467 0.847 -1.289) 2.129 6.583 ( 3.092 1.785 1.691) 3.951 6.589 ( 3.777 2.181 -1.807) 4.721 7.424 ( -3.526 -2.036 3.741) 5.529 7.785 ( 0.354 0.205 -4.390) 4.409 12.705 ( -5.721 -3.303 -1.319) 6.736 12.827 ( -21.223 -12.253 0.342) 24.509 13.978 ( -13.695 -7.907 -4.291) 16.386 14.670 ( -0.929 -0.536 0.949) 1.432 15.306 ( 17.063 9.851 -10.263) 22.215 16.751 ( 5.962 3.442 13.068) 14.770 18.895 ( 0.616 0.356 -0.050) 0.713 19.279 ( -0.127 -0.073 0.910) 0.922 39.223 ( -0.794 -0.459 -0.005) 0.917 63.679 ( -15.463 -8.928 -0.007) 17.855 ======================= Grid point 3 (4/162) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 24.213 13.979 2.932) 28.112 1.440 ( 20.704 11.954 2.365) 24.024 2.954 ( 38.942 22.483 1.725) 44.999 3.180 ( 8.875 5.124 -1.051) 10.302 4.013 ( 25.210 14.555 -0.669) 29.118 5.458 ( -8.918 -5.149 -2.648) 10.633 5.951 ( 2.182 1.260 -1.496) 2.930 6.662 ( 3.872 2.235 2.049) 4.918 6.699 ( 5.868 3.388 -3.682) 7.712 7.321 ( -5.679 -3.279 3.378) 7.376 7.772 ( -1.640 -0.947 -3.138) 3.666 12.374 ( -18.407 -10.627 -1.503) 21.307 12.534 ( -9.389 -5.421 -1.325) 10.922 13.635 ( -16.252 -9.383 -3.424) 19.076 14.659 ( 0.153 0.088 0.868) 0.886 15.661 ( 13.965 8.063 -10.642) 19.320 16.883 ( 5.584 3.224 14.235) 15.627 18.911 ( 0.807 0.466 -0.049) 0.933 19.279 ( 0.161 0.093 1.115) 1.130 39.206 ( -0.675 -0.390 -0.016) 0.780 63.281 ( -19.174 -11.070 0.049) 22.140 ======================= Grid point 4 (5/162) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 19.061 11.005 1.665) 22.073 1.908 ( 23.509 13.573 2.559) 27.267 3.394 ( 9.890 5.710 -1.003) 11.464 3.738 ( 29.004 16.746 6.765) 34.168 4.575 ( 24.214 13.980 -2.202) 28.046 5.274 ( -6.328 -3.654 -5.986) 9.446 6.007 ( 2.691 1.554 -1.366) 3.394 6.753 ( 4.014 2.318 2.005) 5.050 6.852 ( 7.626 4.403 -6.302) 10.828 7.166 ( -8.056 -4.651 -0.433) 9.313 7.717 ( -2.937 -1.696 3.083) 4.584 12.007 ( -13.919 -8.036 -3.441) 16.436 12.284 ( -12.588 -7.268 -0.949) 14.566 13.257 ( -16.969 -9.797 -1.007) 19.620 14.681 ( 1.784 1.030 0.490) 2.118 15.928 ( 9.562 5.521 -9.488) 14.558 17.001 ( 4.876 2.815 12.479) 13.691 18.930 ( 0.879 0.507 -0.033) 1.015 19.288 ( 0.622 0.359 1.095) 1.309 39.194 ( -0.347 -0.200 -0.036) 0.402 62.838 ( -19.537 -11.280 0.126) 22.560 ======================= Grid point 5 (6/162) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 16.004 9.240 1.225) 18.521 2.416 ( 21.237 12.261 2.260) 24.626 3.615 ( 9.374 5.412 -0.884) 10.860 4.170 ( 7.652 4.418 9.531) 12.996 5.103 ( 22.477 12.977 -4.156) 26.285 5.241 ( 4.425 2.555 -7.165) 8.800 6.070 ( 2.824 1.631 -1.045) 3.425 6.839 ( 3.574 2.064 1.653) 4.446 6.963 ( -9.323 -5.383 -7.096) 12.893 7.037 ( 8.334 4.812 -7.458) 12.175 7.654 ( -2.341 -1.352 11.742) 12.049 11.743 ( -9.627 -5.558 -5.245) 12.292 11.980 ( -13.823 -7.981 -0.489) 15.969 12.880 ( -16.168 -9.335 1.655) 18.742 14.736 ( 2.940 1.697 0.100) 3.396 16.093 ( 5.226 3.017 -6.893) 9.162 17.106 ( 4.448 2.568 8.796) 10.186 18.950 ( 0.821 0.474 -0.010) 0.948 19.306 ( 0.977 0.564 0.896) 1.440 39.190 ( -0.034 -0.020 -0.054) 0.067 62.420 ( -17.009 -9.820 0.179) 19.641 ======================= Grid point 6 (7/162) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( 11.526 6.654 0.866) 13.337 2.863 ( 18.232 10.526 2.141) 21.161 3.807 ( 7.376 4.259 -0.655) 8.543 4.139 ( -7.557 -4.363 4.318) 9.736 5.414 ( 8.515 4.916 -3.792) 10.538 5.573 ( 18.341 10.589 -3.001) 21.390 6.131 ( 2.434 1.405 -0.686) 2.893 6.761 ( -8.005 -4.622 -7.055) 11.628 6.911 ( 2.664 1.538 1.138) 3.280 7.223 ( 7.748 4.473 -11.609) 14.656 7.616 ( -1.096 -0.633 17.386) 17.432 11.567 ( -5.985 -3.455 -6.071) 9.199 11.682 ( -12.018 -6.938 -0.167) 13.878 12.541 ( -13.392 -7.732 3.385) 15.830 14.805 ( 2.965 1.712 -0.106) 3.425 16.174 ( 2.194 1.267 -4.006) 4.740 17.199 ( 3.662 2.114 4.925) 6.492 18.966 ( 0.636 0.367 0.006) 0.735 19.329 ( 0.985 0.569 0.604) 1.288 39.191 ( 0.123 0.071 -0.058) 0.153 62.085 ( -12.385 -7.151 0.174) 14.302 ======================= Grid point 7 (8/162) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 6.007 3.468 0.459) 6.951 3.237 ( 14.750 8.516 1.999) 17.149 3.918 ( -10.920 -6.304 0.314) 12.613 3.939 ( 4.098 2.366 -0.337) 4.744 5.563 ( 4.209 2.430 -1.712) 5.153 5.900 ( 10.135 5.852 -1.322) 11.778 6.176 ( 1.443 0.833 -0.342) 1.701 6.621 ( -4.114 -2.375 -4.198) 6.340 6.957 ( 1.420 0.820 0.570) 1.736 7.373 ( 5.192 2.998 -11.825) 13.258 7.597 ( -0.670 -0.387 16.006) 16.025 11.461 ( -7.050 -4.070 -0.028) 8.140 11.469 ( -2.772 -1.600 -4.476) 5.503 12.295 ( -7.926 -4.576 2.952) 9.616 14.861 ( 1.833 1.058 -0.111) 2.119 16.204 ( 0.682 0.394 -1.746) 1.915 17.265 ( 2.088 1.205 2.053) 3.166 18.978 ( 0.348 0.201 0.008) 0.402 19.348 ( 0.610 0.352 0.296) 0.764 39.194 ( 0.111 0.064 -0.037) 0.134 61.870 ( -6.484 -3.744 0.107) 7.488 ======================= Grid point 8 (9/162) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 -0.000) 0.000 3.731 ( 0.000 0.000 -0.000) 0.000 3.986 ( 0.000 0.000 -0.000) 0.000 5.608 ( 0.000 0.000 -0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 6.974 ( 0.000 0.000 -0.000) 0.000 7.437 ( 0.000 0.000 0.000) 0.000 7.587 ( 0.000 0.000 -0.000) 0.000 11.379 ( 0.000 0.000 -0.000) 0.000 11.438 ( 0.000 0.000 -0.000) 0.000 12.202 ( 0.000 0.000 0.000) 0.000 14.882 ( 0.000 0.000 0.000) 0.000 16.211 ( 0.000 0.000 0.000) 0.000 17.290 ( 0.000 0.000 -0.000) 0.000 18.982 ( 0.000 0.000 -0.000) 0.000 19.355 ( 0.000 0.000 0.000) 0.000 39.196 ( 0.000 0.000 0.000) 0.000 61.796 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 18 (10/162) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 12.437 21.541 0.000) 24.873 0.861 ( 12.908 22.357 0.000) 25.816 1.748 ( 24.953 43.219 0.000) 49.905 2.980 ( 3.790 6.564 0.000) 7.580 3.314 ( 11.911 20.630 0.000) 23.822 5.690 ( -3.818 -6.614 0.000) 7.637 5.902 ( 0.775 1.342 0.000) 1.549 6.566 ( 1.767 3.060 0.000) 3.534 6.567 ( 1.715 2.971 0.000) 3.430 7.444 ( -1.753 -3.036 0.000) 3.505 7.781 ( 0.378 0.654 0.000) 0.755 12.740 ( -2.585 -4.478 0.000) 5.170 12.956 ( -12.331 -21.358 0.000) 24.663 14.050 ( -7.596 -13.157 0.000) 15.193 14.654 ( -0.952 -1.649 0.000) 1.904 15.236 ( 11.056 19.149 0.000) 22.111 16.707 ( 2.891 5.007 0.000) 5.782 18.892 ( 0.343 0.594 0.000) 0.686 19.279 ( -0.112 -0.194 0.000) 0.224 39.228 ( -0.443 -0.768 0.000) 0.887 63.768 ( -8.032 -13.912 0.000) 16.065 ======================= Grid point 19 (11/162) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 18.575 20.370 1.587) 27.613 1.313 ( 14.726 21.374 1.485) 25.998 2.616 ( 31.308 34.077 0.228) 46.276 3.137 ( 5.485 9.376 -0.561) 10.877 3.790 ( 19.510 19.917 -0.220) 27.881 5.529 ( -6.548 -7.502 -0.977) 10.005 5.937 ( 1.430 1.941 -0.790) 2.537 6.638 ( 2.632 3.870 1.513) 4.919 6.651 ( 4.049 4.043 -2.037) 6.074 7.363 ( -3.631 -4.222 2.134) 5.964 7.779 ( -0.682 -1.074 -2.248) 2.583 12.523 ( -14.951 -17.711 -0.452) 23.182 12.617 ( -6.278 -5.829 -0.740) 8.599 13.747 ( -11.342 -14.948 -2.159) 18.888 14.636 ( 0.759 -1.647 0.491) 1.879 15.602 ( 9.885 18.005 -6.145) 21.440 16.811 ( 4.801 2.433 8.073) 9.703 18.906 ( 0.556 0.837 -0.028) 1.005 19.277 ( 0.030 -0.123 0.577) 0.591 39.211 ( -0.571 -0.673 -0.006) 0.883 63.432 ( -13.794 -15.928 0.014) 21.071 ======================= Grid point 20 (12/162) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 20.390 18.429 1.969) 27.555 1.768 ( 14.498 20.456 1.370) 25.111 3.331 ( 8.631 10.707 -0.817) 13.777 3.445 ( 27.409 25.686 3.604) 37.736 4.329 ( 21.856 17.310 -1.190) 27.906 5.340 ( -6.843 -6.450 -3.376) 9.991 5.988 ( 1.956 2.422 -1.085) 3.297 6.726 ( 2.960 4.270 1.736) 5.479 6.782 ( 6.090 5.058 -4.090) 8.910 7.236 ( -5.875 -5.278 1.181) 7.986 7.735 ( -2.058 -2.857 -0.031) 3.521 12.129 ( -12.851 -13.798 -1.986) 18.960 12.412 ( -10.318 -7.067 -0.845) 12.535 13.389 ( -13.117 -15.116 -1.530) 20.072 14.651 ( 2.095 -0.190 0.476) 2.157 15.904 ( 6.122 15.409 -8.545) 18.653 16.912 ( 6.005 -0.454 11.035) 12.571 18.926 ( 0.622 1.065 -0.031) 1.234 19.280 ( 0.441 0.037 0.843) 0.953 39.197 ( -0.399 -0.438 -0.021) 0.593 63.013 ( -16.457 -15.846 0.072) 22.846 ======================= Grid point 21 (13/162) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 14.335 17.932 1.347) 22.997 2.202 ( 18.097 16.809 1.618) 24.752 3.557 ( 6.979 10.216 -0.968) 12.410 4.048 ( 16.461 14.160 8.734) 23.404 4.854 ( 21.813 14.126 -3.535) 26.227 5.220 ( -0.880 -1.121 -6.223) 6.384 6.049 ( 2.232 2.631 -1.025) 3.599 6.814 ( 2.472 3.582 1.591) 4.634 6.950 ( 7.399 5.370 -8.095) 12.211 7.064 ( -7.849 -5.090 -1.620) 9.495 7.667 ( -1.955 -3.225 6.938) 7.896 11.823 ( -9.202 -10.443 -3.790) 14.425 12.137 ( -13.231 -7.739 -0.579) 15.339 13.017 ( -13.576 -14.301 0.470) 19.724 14.704 ( 3.114 1.819 0.172) 3.610 16.104 ( 1.862 11.462 -7.853) 14.018 17.010 ( 6.978 -1.897 9.873) 12.238 18.947 ( 0.536 1.241 -0.019) 1.352 19.293 ( 0.933 0.154 0.840) 1.265 39.190 ( -0.106 -0.218 -0.040) 0.245 62.587 ( -16.035 -13.947 0.136) 21.252 ======================= Grid point 22 (14/162) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 8.880 16.424 0.820) 18.689 2.664 ( 18.109 12.964 1.760) 22.340 3.758 ( 5.721 7.974 -0.924) 9.858 4.224 ( -3.118 2.391 7.261) 8.256 5.314 ( 9.876 5.083 -8.463) 13.964 5.346 ( 18.963 10.942 -0.259) 21.895 6.111 ( 2.123 2.442 -0.817) 3.337 6.813 ( -4.813 -5.969 -4.262) 8.773 6.939 ( -1.863 4.211 -1.847) 4.961 7.137 ( 7.725 5.117 -8.460) 12.547 7.618 ( -0.684 -2.128 14.102) 14.278 11.609 ( -5.626 -7.774 -5.238) 10.933 11.832 ( -13.433 -7.146 -0.280) 15.218 12.661 ( -12.400 -12.675 2.472) 17.904 14.784 ( 2.989 3.619 -0.095) 4.695 16.199 ( -0.880 6.945 -5.223) 8.734 17.110 ( 6.939 -1.927 6.436) 9.658 18.967 ( 0.307 1.331 -0.004) 1.366 19.313 ( 1.224 0.085 0.660) 1.393 39.189 ( 0.129 -0.110 -0.053) 0.177 62.215 ( -13.081 -10.788 0.165) 16.956 ======================= Grid point 23 (15/162) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 3.971 13.249 0.562) 13.843 3.062 ( 15.620 9.691 1.657) 18.457 3.875 ( 1.654 -0.283 -0.697) 1.817 4.123 ( -9.482 5.886 2.474) 11.431 5.498 ( 6.698 3.507 -2.490) 7.960 5.740 ( 15.203 6.220 -1.943) 16.541 6.165 ( 1.541 1.878 -0.568) 2.495 6.654 ( -4.821 -5.771 -5.333) 9.219 6.981 ( -0.375 5.008 0.221) 5.027 7.303 ( 6.525 3.488 -10.802) 13.093 7.599 ( -0.054 -0.831 16.342) 16.363 11.477 ( -2.468 -5.431 -5.114) 7.858 11.567 ( -10.207 -4.904 -0.139) 11.325 12.366 ( -8.753 -9.994 3.196) 13.665 14.865 ( 1.458 4.616 -0.169) 4.844 16.226 ( -1.506 3.498 -2.662) 4.646 17.198 ( 5.449 -1.986 3.195) 6.622 18.983 ( -0.030 1.311 0.005) 1.311 19.333 ( 1.147 -0.190 0.403) 1.230 39.191 ( 0.221 -0.122 -0.046) 0.257 61.945 ( -8.336 -6.976 0.134) 10.871 ======================= Grid point 24 (16/162) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( -1.666 9.746 0.207) 9.890 3.368 ( 10.906 4.176 1.167) 11.737 3.778 ( -5.960 -5.142 -0.584) 7.893 4.097 ( -5.758 11.495 0.270) 12.859 5.594 ( 2.176 0.795 -0.818) 2.457 5.958 ( 6.517 0.045 -0.599) 6.545 6.197 ( 0.412 1.172 -0.237) 1.265 6.561 ( -0.679 -3.559 -1.958) 4.118 7.010 ( -1.514 4.189 0.124) 4.456 7.411 ( 3.230 0.730 -6.678) 7.454 7.592 ( -0.336 -0.052 8.957) 8.963 11.406 ( -3.089 -1.654 -0.509) 3.541 11.421 ( -0.763 -2.984 -1.813) 3.575 12.191 ( -2.083 -5.966 1.568) 6.511 14.915 ( -0.975 4.427 -0.077) 4.534 16.228 ( -1.127 1.861 -0.794) 2.315 17.249 ( 3.160 -2.760 0.926) 4.297 18.991 ( -0.424 1.178 0.003) 1.252 19.346 ( 0.727 -0.572 0.133) 0.934 39.193 ( 0.182 -0.194 -0.018) 0.267 61.803 ( -2.491 -3.034 0.051) 3.926 ======================= Grid point 35 (17/162) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 13.673 23.683 0.000) 27.346 1.756 ( 13.422 23.248 0.000) 26.844 3.271 ( 14.961 25.914 0.000) 29.923 3.376 ( 11.695 20.257 0.000) 23.391 4.218 ( 13.401 23.211 0.000) 26.802 5.368 ( -4.873 -8.440 0.000) 9.746 5.984 ( 1.587 2.749 0.000) 3.174 6.728 ( 2.893 5.011 0.000) 5.786 6.750 ( 3.597 6.231 0.000) 7.195 7.260 ( -3.609 -6.250 0.000) 7.217 7.737 ( -1.839 -3.185 0.000) 3.678 12.170 ( -10.122 -17.532 0.000) 20.244 12.470 ( -5.352 -9.269 0.000) 10.703 13.422 ( -10.223 -17.707 0.000) 20.447 14.627 ( 0.494 0.856 0.000) 0.988 15.948 ( 9.460 16.385 0.000) 18.919 16.844 ( 0.649 1.125 0.000) 1.299 18.926 ( 0.687 1.190 0.000) 1.374 19.276 ( 0.049 0.085 0.000) 0.098 39.199 ( -0.338 -0.585 0.000) 0.676 63.077 ( -11.407 -19.758 0.000) 22.815 ======================= Grid point 36 (18/162) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 15.706 19.975 0.799) 25.422 2.203 ( 12.091 23.225 0.320) 26.186 3.551 ( 6.641 11.235 -0.475) 13.059 3.940 ( 17.054 23.729 3.677) 29.452 4.675 ( 16.387 17.575 -1.566) 24.080 5.231 ( -2.776 -3.773 -2.332) 5.233 6.042 ( 1.885 3.010 -0.444) 3.579 6.821 ( 1.929 4.821 1.204) 5.331 6.893 ( 5.816 6.187 -3.466) 9.172 7.123 ( -5.195 -5.887 -0.317) 7.858 7.664 ( -2.131 -4.132 2.085) 5.095 11.856 ( -8.700 -13.601 -1.370) 16.204 12.252 ( -9.444 -9.441 -0.267) 13.356 13.067 ( -11.127 -17.341 -0.029) 20.604 14.672 ( 2.763 2.610 0.083) 3.802 16.216 ( 3.036 15.570 -4.945) 16.616 16.868 ( 4.313 -3.759 5.848) 8.181 18.952 ( 0.675 1.536 -0.012) 1.678 19.281 ( 0.470 0.101 0.355) 0.597 39.190 ( -0.184 -0.339 -0.015) 0.386 62.681 ( -13.060 -17.630 0.051) 21.940 ======================= Grid point 37 (19/162) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 15.355 15.849 1.259) 22.103 2.607 ( 8.946 22.459 0.011) 24.175 3.748 ( 5.037 7.743 -0.670) 9.261 4.292 ( 3.120 11.655 7.120) 14.009 5.111 ( 17.931 11.521 -5.696) 22.061 5.255 ( 5.483 5.069 -1.838) 7.690 6.103 ( 1.893 2.696 -0.602) 3.349 6.836 ( -3.501 -3.488 -1.303) 5.111 7.009 ( -1.423 2.752 -6.623) 7.312 7.069 ( 5.843 5.294 -0.303) 7.891 7.601 ( -0.686 -3.094 7.879) 8.492 11.615 ( -5.821 -10.433 -2.992) 12.316 11.977 ( -12.019 -8.653 -0.214) 14.811 12.714 ( -10.835 -16.246 1.148) 19.561 14.767 ( 3.885 4.811 -0.085) 6.184 16.340 ( -4.114 11.979 -5.839) 13.947 16.935 ( 8.839 -5.444 6.776) 12.397 18.978 ( 0.423 1.867 -0.012) 1.914 19.293 ( 0.924 -0.110 0.449) 1.033 39.186 ( 0.025 -0.214 -0.031) 0.218 62.309 ( -12.056 -14.121 0.100) 18.567 ======================= Grid point 38 (20/162) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( 9.578 13.891 1.968) 16.987 2.949 ( 8.339 18.188 -0.905) 20.029 3.849 ( 1.696 0.030 -0.412) 1.745 4.349 ( -6.534 11.738 4.381) 14.130 5.410 ( 8.448 4.607 -4.119) 10.467 5.532 ( 16.097 7.619 -1.147) 17.846 6.156 ( 1.668 1.861 -0.627) 2.576 6.683 ( -5.941 -6.877 -4.506) 10.144 7.048 ( -0.580 6.266 -1.235) 6.413 7.228 ( 6.466 4.083 -6.094) 9.778 7.582 ( 0.704 -1.196 12.146) 12.225 11.455 ( -2.705 -7.558 -4.025) 8.980 11.698 ( -11.383 -6.625 -0.092) 13.170 12.395 ( -8.779 -14.331 2.263) 16.957 14.885 ( 3.021 6.676 -0.214) 7.331 16.338 ( -5.948 6.816 -3.452) 9.683 17.042 ( 8.977 -4.683 4.060) 10.909 19.001 ( -0.028 2.097 -0.007) 2.097 19.308 ( 1.191 -0.542 0.365) 1.358 39.186 ( 0.180 -0.225 -0.038) 0.291 62.010 ( -8.950 -9.944 0.111) 13.379 ======================= Grid point 39 (21/162) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.092 ( -0.262 15.058 1.231) 15.111 3.240 ( 9.609 8.739 -0.581) 13.002 3.807 ( -3.006 -4.510 -0.130) 5.422 4.361 ( -8.136 16.216 1.542) 18.208 5.550 ( 4.349 1.784 -1.366) 4.896 5.812 ( 10.897 1.215 -1.092) 11.019 6.195 ( 1.181 1.024 -0.508) 1.644 6.543 ( -2.772 -5.476 -2.979) 6.822 7.090 ( -1.660 5.812 -0.387) 6.057 7.354 ( 4.612 1.832 -6.256) 7.985 7.589 ( 0.564 -0.216 10.324) 10.342 11.373 ( 0.038 -4.687 -3.292) 5.727 11.486 ( -7.240 -3.448 0.053) 8.019 12.156 ( -3.875 -11.281 2.084) 12.109 14.984 ( 0.175 7.344 -0.170) 7.348 16.299 ( -4.326 3.893 -1.430) 5.993 17.129 ( 6.500 -4.919 1.692) 8.325 19.017 ( -0.587 2.145 -0.002) 2.224 19.321 ( 1.151 -1.046 0.195) 1.568 39.187 ( 0.239 -0.306 -0.026) 0.389 61.819 ( -4.363 -5.746 0.072) 7.215 ======================= Grid point 40 (22/162) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( -7.337 12.708 0.000) 14.674 3.388 ( 0.911 -1.577 -0.000) 1.821 3.732 ( -0.096 0.166 -0.000) 0.192 4.374 ( -9.426 16.326 -0.000) 18.851 5.594 ( 0.405 -0.702 0.000) 0.811 5.911 ( 2.609 -4.519 -0.000) 5.218 6.212 ( -0.097 0.167 -0.000) 0.193 6.492 ( 1.872 -3.243 -0.000) 3.745 7.104 ( -2.912 5.043 0.000) 5.823 7.405 ( 0.551 -0.955 -0.000) 1.103 7.593 ( 0.066 -0.115 0.000) 0.132 11.355 ( 1.706 -2.954 -0.000) 3.411 11.403 ( -0.377 0.652 0.000) 0.753 12.065 ( 3.947 -6.837 -0.000) 7.895 15.023 ( -3.570 6.183 0.000) 7.140 16.280 ( -2.135 3.697 -0.000) 4.269 17.161 ( 3.583 -6.205 0.000) 7.165 19.022 ( -1.135 1.966 -0.000) 2.270 19.326 ( 0.821 -1.422 -0.000) 1.642 39.187 ( 0.214 -0.370 -0.000) 0.427 61.753 ( 1.165 -2.018 0.000) 2.330 ======================= Grid point 53 (23/162) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 11.097 19.221 0.000) 22.195 2.651 ( 12.700 21.997 0.000) 25.399 3.740 ( 4.200 7.275 0.000) 8.400 4.330 ( 8.778 15.204 0.000) 17.556 5.003 ( 9.188 15.915 0.000) 18.377 5.234 ( 2.807 4.862 0.000) 5.614 6.100 ( 1.592 2.758 0.000) 3.184 6.852 ( -2.146 -3.716 0.000) 4.291 7.023 ( 4.038 6.995 0.000) 8.077 7.056 ( 0.543 0.940 0.000) 1.085 7.590 ( -1.683 -2.915 0.000) 3.365 11.612 ( -6.383 -11.056 0.000) 12.766 12.042 ( -6.877 -11.912 0.000) 13.755 12.724 ( -10.110 -17.511 0.000) 20.220 14.755 ( 3.375 5.846 0.000) 6.751 16.484 ( 6.163 10.675 0.000) 12.327 16.785 ( -2.116 -3.665 0.000) 4.232 18.984 ( 1.018 1.763 0.000) 2.035 19.284 ( 0.110 0.191 0.000) 0.220 39.184 ( -0.115 -0.200 0.000) 0.230 62.342 ( -9.549 -16.539 0.000) 19.097 ======================= Grid point 54 (24/162) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( 10.954 14.465 0.634) 18.156 3.046 ( 8.162 21.808 -0.498) 23.291 3.818 ( 1.154 -0.489 0.044) 1.255 4.539 ( 0.506 13.661 2.923) 13.979 5.295 ( 10.625 7.898 -3.769) 13.765 5.404 ( 8.058 8.704 0.580) 11.876 6.147 ( 1.335 1.638 -0.279) 2.131 6.713 ( -5.631 -7.750 -1.807) 9.749 7.112 ( 0.497 6.354 -2.156) 6.728 7.167 ( 5.606 4.487 -0.490) 7.197 7.561 ( 0.340 -0.917 4.589) 4.692 11.432 ( -3.749 -7.900 -1.514) 8.875 11.798 ( -8.974 -9.510 -0.034) 13.076 12.392 ( -9.100 -16.461 0.787) 18.825 14.891 ( 4.411 7.739 -0.104) 8.908 16.551 ( -9.270 8.979 -4.042) 13.524 16.813 ( 11.143 -6.370 4.322) 13.544 19.019 ( 0.649 2.239 -0.009) 2.331 19.288 ( 0.475 -0.435 0.151) 0.662 39.182 ( 0.009 -0.209 -0.014) 0.210 62.048 ( -8.219 -12.175 0.043) 14.689 ======================= Grid point 55 (25/162) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 9.335 10.219 1.538) 13.927 3.333 ( 1.107 19.282 -2.065) 19.424 3.790 ( -0.463 -4.631 0.677) 4.703 4.650 ( -5.094 17.417 2.323) 18.295 5.487 ( 5.863 3.128 -2.094) 6.968 5.637 ( 10.947 2.979 -0.643) 11.364 6.179 ( 1.360 0.583 -0.445) 1.545 6.548 ( -4.657 -6.910 -2.278) 8.639 7.171 ( -0.898 6.098 -1.135) 6.268 7.296 ( 5.001 2.991 -2.840) 6.483 7.571 ( 1.064 -0.266 6.833) 6.920 11.333 ( -0.776 -4.371 -2.328) 5.013 11.573 ( -7.965 -6.054 0.036) 10.005 12.108 ( -5.818 -14.782 1.410) 15.948 15.038 ( 2.869 8.600 -0.164) 9.068 16.454 ( -8.575 4.959 -1.855) 10.078 16.939 ( 9.440 -5.593 2.094) 11.170 19.048 ( -0.093 2.637 -0.012) 2.639 19.291 ( 0.849 -1.238 0.147) 1.508 39.180 ( 0.123 -0.296 -0.018) 0.321 61.835 ( -5.232 -7.780 0.051) 9.376 ======================= Grid point 56 (26/162) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( 5.974 6.982 2.701) 9.578 3.431 ( -6.697 9.967 -3.574) 12.528 3.750 ( -0.937 0.033 0.897) 1.298 4.707 ( -8.849 18.397 0.830) 20.431 5.568 ( 2.183 0.117 -0.559) 2.256 5.790 ( 6.743 -3.399 -0.455) 7.565 6.204 ( 0.978 0.127 -0.289) 1.028 6.439 ( -0.632 -5.141 -0.878) 5.254 7.200 ( -2.282 5.353 -0.372) 5.831 7.383 ( 2.249 1.288 -2.047) 3.302 7.580 ( 0.735 -1.081 3.730) 3.953 11.312 ( 0.889 -1.253 -1.399) 2.078 11.430 ( -3.573 -2.311 0.174) 4.258 11.930 ( 0.912 -11.664 0.832) 11.729 15.136 ( -1.208 7.641 -0.078) 7.736 16.382 ( -5.152 4.849 -0.526) 7.094 17.011 ( 6.222 -7.085 0.612) 9.449 19.065 ( -1.030 2.706 -0.005) 2.896 19.292 ( 1.098 -1.835 0.058) 2.139 39.180 ( 0.197 -0.366 -0.008) 0.416 61.724 ( -1.049 -3.947 0.022) 4.084 ======================= Grid point 70 (27/162) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 7.037 12.188 0.000) 14.073 3.436 ( 9.994 17.310 0.000) 19.988 3.759 ( -2.639 -4.571 0.000) 5.278 4.800 ( 6.987 12.101 0.000) 13.974 5.435 ( 3.635 6.295 0.000) 7.269 5.553 ( 3.603 6.241 0.000) 7.206 6.169 ( 0.485 0.839 0.000) 0.969 6.555 ( -4.605 -7.976 0.000) 9.210 7.231 ( 2.825 4.893 0.000) 5.650 7.246 ( 2.503 4.335 0.000) 5.006 7.559 ( 0.165 0.286 0.000) 0.330 11.318 ( -2.005 -3.473 0.000) 4.010 11.615 ( -5.092 -8.820 0.000) 10.185 12.081 ( -8.640 -14.965 0.000) 17.281 15.055 ( 4.920 8.521 0.000) 9.840 16.625 ( -1.958 -3.392 0.000) 3.917 16.758 ( 1.808 3.131 0.000) 3.615 19.063 ( 1.293 2.240 0.000) 2.587 19.276 ( -0.437 -0.758 0.000) 0.875 39.178 ( -0.107 -0.185 0.000) 0.214 61.841 ( -5.063 -8.769 0.000) 10.125 ======================= Grid point 71 (28/162) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( 6.077 8.208 0.712) 10.238 3.618 ( -5.961 3.298 -2.844) 7.383 3.744 ( 5.285 5.966 2.105) 8.244 4.987 ( -1.758 16.168 0.967) 16.292 5.530 ( 2.898 1.315 -0.968) 3.327 5.648 ( 5.049 -1.687 -0.069) 5.324 6.188 ( 1.078 0.637 -0.190) 1.267 6.415 ( -3.131 -6.542 -0.470) 7.268 7.285 ( -1.378 5.529 -0.335) 5.708 7.349 ( 4.177 2.364 -1.141) 4.934 7.556 ( 0.083 -1.627 2.234) 2.765 11.297 ( 0.786 0.885 -0.824) 1.442 11.468 ( -4.291 -4.487 0.062) 6.209 11.825 ( -4.126 -13.835 0.533) 14.446 15.202 ( 2.372 7.526 -0.050) 7.891 16.537 ( -6.674 3.715 -0.640) 7.665 16.830 ( 6.392 -5.489 0.694) 8.453 19.102 ( 0.205 2.870 -0.008) 2.877 19.260 ( 0.200 -1.898 0.035) 1.908 39.175 ( 0.018 -0.258 -0.004) 0.259 61.710 ( -2.443 -4.871 0.012) 5.449 ======================= Grid point 72 (29/162) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( -1.327 2.298 0.000) 2.653 3.539 ( -0.983 1.702 -0.000) 1.966 3.834 ( -3.772 6.534 -0.000) 7.545 5.051 ( -9.110 15.780 -0.000) 18.221 5.559 ( 0.485 -0.840 -0.000) 0.969 5.685 ( 3.982 -6.897 0.000) 7.964 6.208 ( -0.212 0.366 -0.000) 0.423 6.347 ( 2.336 -4.046 0.000) 4.672 7.300 ( -2.798 4.846 0.000) 5.596 7.404 ( -0.404 0.700 -0.000) 0.809 7.541 ( 1.552 -2.688 -0.000) 3.104 11.328 ( -1.531 2.651 -0.000) 3.061 11.397 ( 0.467 -0.809 0.000) 0.934 11.711 ( 5.871 -10.168 -0.000) 11.741 15.262 ( -2.739 4.744 0.000) 5.478 16.496 ( -3.905 6.763 0.000) 7.809 16.857 ( 4.806 -8.325 -0.000) 9.613 19.120 ( -1.588 2.750 -0.000) 3.176 19.251 ( 1.310 -2.268 0.000) 2.619 39.173 ( 0.143 -0.247 0.000) 0.285 61.666 ( 1.140 -1.974 0.000) 2.280 ======================= Grid point 88 (30/162) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.423 ( 3.541 6.133 0.000) 7.081 3.552 ( -2.895 -5.014 0.000) 5.790 3.910 ( 3.129 5.420 0.000) 6.258 5.246 ( 5.126 8.878 0.000) 10.251 5.544 ( 0.233 0.404 0.000) 0.466 5.585 ( -2.212 -3.831 0.000) 4.424 6.215 ( 1.262 2.186 0.000) 2.524 6.301 ( -2.709 -4.693 0.000) 5.419 7.368 ( 0.964 1.670 0.000) 1.928 7.402 ( 2.323 4.024 0.000) 4.646 7.503 ( -2.012 -3.484 0.000) 4.023 11.362 ( 2.661 4.610 0.000) 5.323 11.409 ( -0.453 -0.784 0.000) 0.905 11.583 ( -5.804 -10.053 0.000) 11.608 15.310 ( 1.748 3.027 0.000) 3.495 16.607 ( 1.872 3.243 0.000) 3.745 16.731 ( -2.395 -4.149 0.000) 4.791 19.157 ( 1.430 2.477 0.000) 2.860 19.219 ( -1.229 -2.128 0.000) 2.458 39.171 ( -0.059 -0.103 0.000) 0.119 61.646 ( -0.952 -1.649 0.000) 1.904 ======================= Grid point 271 (31/162) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 153 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 0.000 0.000 11.012) 11.012 0.247 ( 0.000 -0.000 11.012) 11.012 1.232 ( 0.000 0.000 58.781) 58.781 2.835 ( 0.000 0.000 -1.352) 1.352 2.835 ( 0.000 -0.000 -1.352) 1.352 5.566 ( 0.000 0.000 -24.039) 24.039 5.872 ( -0.000 -0.000 -0.471) 0.471 5.872 ( 0.000 0.000 -0.471) 0.471 6.508 ( 0.000 0.000 0.069) 0.069 6.508 ( -0.000 0.000 0.069) 0.069 9.612 ( -0.000 0.000 6.544) 6.544 12.834 ( 0.000 0.000 0.707) 0.707 12.834 ( 0.000 0.000 0.707) 0.707 14.335 ( -0.000 0.000 0.473) 0.473 14.700 ( 0.000 0.000 -0.263) 0.263 14.700 ( 0.000 0.000 -0.263) 0.263 16.712 ( 0.000 0.000 0.609) 0.609 18.881 ( 0.000 0.000 0.054) 0.054 18.881 ( 0.000 0.000 0.054) 0.054 39.247 ( 0.000 0.000 0.113) 0.113 66.802 ( 0.000 0.000 -0.002) 0.002 ======================= Grid point 272 (32/162) ======================= q-point: ( 0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 19.901 11.490 7.452) 24.157 0.828 ( 27.997 16.164 9.427) 33.675 1.374 ( 17.337 10.009 43.331) 47.732 2.862 ( 2.972 1.716 -1.784) 3.868 3.030 ( 15.562 8.985 0.581) 17.979 5.528 ( -3.391 -1.958 -23.059) 23.389 5.867 ( 0.166 0.096 -0.876) 0.897 6.178 ( 12.374 7.144 -19.295) 24.009 6.546 ( 2.516 1.452 0.672) 2.982 6.738 ( 21.500 12.413 -5.269) 25.380 8.952 ( -38.591 -22.281 32.256) 55.010 12.789 ( -3.272 -1.889 0.127) 3.781 13.084 ( 4.387 2.533 -7.622) 9.152 14.342 ( -17.740 -10.242 5.833) 21.299 14.682 ( 17.357 10.021 -7.802) 21.507 14.701 ( -0.363 -0.210 0.182) 0.457 16.711 ( 3.860 2.228 0.251) 4.464 18.884 ( 0.308 0.178 0.032) 0.357 19.038 ( 8.661 5.001 -8.798) 13.320 39.219 ( -1.657 -0.957 -0.514) 1.982 65.637 ( -66.506 -38.397 62.977) 99.315 ======================= Grid point 273 (33/162) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 20.263 11.699 6.407) 24.259 1.251 ( 15.191 8.771 26.752) 31.990 2.084 ( 39.064 22.553 9.014) 45.999 2.969 ( 6.395 3.692 -2.095) 7.675 3.484 ( 23.418 13.520 2.618) 27.167 5.416 ( -6.294 -3.634 -20.309) 21.571 5.881 ( 1.098 0.634 -1.270) 1.794 6.352 ( 5.733 3.310 -15.534) 16.886 6.617 ( 3.713 2.144 1.380) 4.505 7.241 ( 19.267 11.124 -6.002) 23.043 8.215 ( -26.688 -15.408 24.834) 39.577 12.684 ( -6.146 -3.548 -0.531) 7.116 12.903 ( -17.066 -9.853 7.193) 20.978 13.874 ( -19.094 -11.024 -5.692) 22.770 14.688 ( -0.649 -0.375 0.676) 1.009 15.155 ( 19.999 11.546 -3.770) 23.398 16.866 ( 8.223 4.748 -1.047) 9.553 18.894 ( 0.600 0.346 0.008) 0.692 19.179 ( 4.141 2.391 -7.269) 8.700 39.190 ( -0.882 -0.509 -2.001) 2.245 64.441 ( -41.244 -23.812 52.032) 70.537 ======================= Grid point 274 (34/162) ======================= q-point: ( 0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 19.554 11.290 5.258) 23.184 1.632 ( 18.603 10.741 20.042) 29.379 2.975 ( 38.431 22.188 -0.326) 44.378 3.145 ( 9.003 5.198 -2.044) 10.595 4.042 ( 25.181 14.538 3.833) 29.328 5.255 ( -7.619 -4.399 -15.698) 17.995 5.917 ( 2.081 1.201 -1.536) 2.852 6.479 ( 5.672 3.275 -13.332) 14.854 6.708 ( 4.153 2.398 1.939) 5.173 7.521 ( -1.109 -0.641 11.448) 11.519 7.763 ( -7.086 -4.091 2.869) 8.671 12.445 ( -21.394 -12.352 8.870) 26.248 12.509 ( -9.367 -5.408 -0.934) 10.856 13.500 ( -14.729 -8.504 -9.478) 19.471 14.679 ( 0.055 0.032 0.940) 0.942 15.546 ( 14.716 8.496 -0.955) 17.019 17.038 ( 6.572 3.794 0.945) 7.647 18.910 ( 0.803 0.463 -0.012) 0.927 19.246 ( 2.153 1.243 -3.577) 4.357 39.177 ( -0.248 -0.143 -2.097) 2.117 63.646 ( -30.784 -17.773 29.127) 45.956 ======================= Grid point 275 (35/162) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 17.918 10.345 3.668) 21.012 2.073 ( 19.872 11.473 12.590) 26.173 3.365 ( 10.201 5.889 -1.626) 11.891 3.761 ( 29.230 16.876 -6.748) 34.419 4.591 ( 22.797 13.162 4.726) 26.745 5.108 ( -3.769 -2.176 -8.478) 9.530 5.973 ( 2.842 1.641 -1.594) 3.648 6.606 ( 5.349 3.088 -13.113) 14.494 6.800 ( 3.892 2.247 2.132) 4.975 7.223 ( -15.176 -8.762 3.939) 17.961 7.864 ( 6.444 3.720 9.329) 11.933 11.993 ( -17.990 -10.386 2.637) 20.940 12.263 ( -12.190 -7.038 -0.857) 14.102 13.184 ( -13.431 -7.755 -5.775) 16.549 14.695 ( 1.400 0.808 0.800) 1.804 15.826 ( 10.221 5.901 -0.664) 11.821 17.157 ( 3.974 2.294 2.439) 5.197 18.929 ( 0.882 0.509 -0.028) 1.019 19.287 ( 1.535 0.886 -1.143) 2.109 39.177 ( 0.213 0.123 -1.306) 1.329 63.014 ( -25.422 -14.677 14.722) 32.839 ======================= Grid point 276 (36/162) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 14.941 8.626 1.890) 17.356 2.512 ( 18.731 10.814 6.934) 22.713 3.594 ( 9.809 5.663 -0.971) 11.368 4.169 ( 5.086 2.936 -12.230) 13.567 5.050 ( 17.523 10.117 4.272) 20.680 5.200 ( 13.364 7.715 0.634) 15.444 6.042 ( 3.113 1.797 -1.451) 3.876 6.691 ( 0.638 0.368 -12.040) 12.063 6.880 ( 3.135 1.810 1.896) 4.087 6.961 ( -6.144 -3.547 -3.480) 7.902 7.974 ( 3.177 1.835 16.042) 16.457 11.644 ( -12.792 -7.385 -3.519) 15.184 11.971 ( -13.297 -7.677 -0.352) 15.358 12.889 ( -12.695 -7.330 -0.856) 14.684 14.741 ( 2.512 1.450 0.341) 2.920 16.015 ( 6.601 3.811 -0.665) 7.652 17.224 ( 2.106 1.216 2.199) 3.279 18.949 ( 0.824 0.476 -0.043) 0.952 19.318 ( 1.300 0.750 0.178) 1.511 39.185 ( 0.453 0.262 -0.323) 0.615 62.498 ( -20.094 -11.601 6.538) 24.106 ======================= Grid point 277 (37/162) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 10.601 6.120 0.244) 12.243 2.909 ( 16.149 9.324 2.268) 18.785 3.797 ( 7.854 4.535 -0.258) 9.073 4.095 ( -8.313 -4.800 -8.773) 13.004 5.380 ( 11.538 6.661 2.085) 13.485 5.589 ( 17.668 10.200 3.168) 20.645 6.109 ( 2.744 1.584 -1.201) 3.388 6.627 ( -3.648 -2.106 -3.755) 5.643 6.939 ( 2.094 1.209 1.374) 2.781 6.964 ( 3.809 2.199 -12.423) 13.179 8.008 ( -0.144 -0.083 17.833) 17.833 11.418 ( -7.109 -4.104 -7.162) 10.894 11.684 ( -11.589 -6.691 0.305) 13.386 12.616 ( -11.189 -6.460 3.220) 13.315 14.802 ( 2.680 1.547 -0.184) 3.100 16.132 ( 3.896 2.249 0.041) 4.499 17.258 ( 1.033 0.596 0.516) 1.300 18.966 ( 0.632 0.365 -0.059) 0.733 19.345 ( 0.997 0.576 0.766) 1.383 39.196 ( 0.456 0.263 0.470) 0.706 62.112 ( -13.944 -8.051 2.176) 16.247 ======================= Grid point 278 (38/162) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 5.325 3.074 -0.967) 6.224 3.229 ( 11.589 6.691 -3.037) 13.722 3.882 ( -9.209 -5.317 -3.027) 11.056 3.938 ( 4.491 2.593 0.306) 5.194 5.572 ( 5.651 3.263 2.451) 6.970 5.917 ( 10.625 6.134 2.652) 12.552 6.161 ( 1.726 0.996 -0.954) 2.209 6.586 ( 0.010 0.006 1.387) 1.387 6.973 ( 0.888 0.513 0.822) 1.315 7.061 ( 4.341 2.506 -14.962) 15.779 7.965 ( -3.669 -2.118 15.606) 16.171 11.325 ( -1.162 -0.671 -7.752) 7.867 11.470 ( -6.831 -3.944 0.821) 7.930 12.396 ( -7.948 -4.589 5.536) 10.718 14.854 ( 1.756 1.014 -0.542) 2.098 16.199 ( 2.197 1.269 1.221) 2.816 17.271 ( 0.028 0.016 -1.541) 1.541 18.977 ( 0.338 0.195 -0.075) 0.398 19.362 ( 0.476 0.275 0.936) 1.085 39.204 ( 0.287 0.165 0.944) 1.000 61.873 ( -7.167 -4.138 0.109) 8.276 ======================= Grid point 279 (39/162) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( -0.349 -0.201 -1.542) 1.594 3.354 ( -3.000 -1.732 -9.594) 10.200 3.769 ( 1.594 0.921 3.189) 3.682 3.993 ( 0.248 0.143 0.603) 0.667 5.645 ( 0.866 0.500 2.746) 2.922 6.057 ( 1.591 0.919 4.084) 4.478 6.184 ( 0.250 0.144 -0.767) 0.819 6.612 ( 2.093 1.209 2.289) 3.329 6.979 ( -0.420 -0.242 0.443) 0.656 7.154 ( 3.872 2.235 -13.353) 14.082 7.846 ( -6.721 -3.880 11.752) 14.083 11.358 ( 3.751 2.166 -6.042) 7.434 11.391 ( 0.005 0.003 1.010) 1.010 12.275 ( -2.360 -1.363 5.590) 6.219 14.875 ( 0.099 0.057 -0.621) 0.631 16.237 ( 1.305 0.753 2.337) 2.781 17.255 ( -1.495 -0.863 -3.055) 3.509 18.981 ( -0.008 -0.004 -0.086) 0.086 19.365 ( -0.217 -0.125 0.880) 0.915 39.208 ( 0.031 0.018 1.110) 1.110 61.790 ( -0.086 -0.050 -0.526) 0.535 ======================= Grid point 281 (40/162) ======================= q-point: (-0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -5.985 -3.456 -1.412) 7.054 3.147 ( -12.837 -7.411 -6.468) 16.173 3.893 ( 6.597 3.809 -1.152) 7.705 3.950 ( -3.986 -2.301 0.626) 4.645 5.606 ( -4.483 -2.588 1.616) 5.423 5.985 ( -7.766 -4.484 6.492) 11.071 6.172 ( -1.230 -0.710 -0.655) 1.565 6.679 ( 3.656 2.111 -1.318) 4.422 6.954 ( -1.732 -1.000 0.296) 2.021 7.245 ( 4.335 2.503 -8.260) 9.658 7.675 ( -7.865 -4.541 9.876) 13.417 11.471 ( 6.931 4.001 0.846) 8.047 11.475 ( 6.161 3.557 -3.346) 7.862 12.305 ( 5.190 2.996 3.457) 6.919 14.857 ( -1.648 -0.952 -0.429) 1.951 16.261 ( 0.816 0.471 3.294) 3.426 17.198 ( -3.683 -2.126 -3.942) 5.799 18.977 ( -0.345 -0.199 -0.083) 0.406 19.352 ( -0.925 -0.534 0.656) 1.253 39.206 ( -0.240 -0.139 0.981) 1.020 61.869 ( 7.027 4.057 0.002) 8.114 ======================= Grid point 282 (41/162) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -11.174 -6.451 -0.621) 12.918 2.816 ( -16.232 -9.371 -2.258) 18.878 3.819 ( -7.410 -4.278 0.397) 8.565 4.000 ( 1.965 1.134 -7.271) 7.617 5.438 ( -10.457 -6.038 -0.505) 12.086 5.732 ( -13.632 -7.871 9.402) 18.335 6.132 ( -2.236 -1.291 -0.609) 2.653 6.765 ( 3.735 2.157 -8.065) 9.146 6.901 ( -2.908 -1.679 0.329) 3.374 7.314 ( -0.638 -0.368 -3.875) 3.945 7.551 ( -0.390 -0.225 13.346) 13.353 11.628 ( 7.456 4.305 -0.688) 8.637 11.689 ( 11.930 6.888 0.471) 13.783 12.505 ( 12.168 7.025 0.290) 14.054 14.805 ( -2.827 -1.632 -0.077) 3.265 16.274 ( 0.288 0.166 4.726) 4.738 17.085 ( -6.436 -3.716 -5.112) 9.020 18.965 ( -0.618 -0.357 -0.065) 0.717 19.325 ( -1.445 -0.834 0.206) 1.681 39.198 ( -0.444 -0.256 0.526) 0.735 62.106 ( 13.888 8.019 2.004) 16.162 ======================= Grid point 283 (42/162) ======================= q-point: (-0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( -15.510 -8.955 0.624) 17.920 2.420 ( -18.732 -10.815 2.668) 21.793 3.625 ( -9.531 -5.503 -0.030) 11.005 3.932 ( -9.147 -5.281 -11.874) 15.892 5.123 ( -17.907 -10.339 -0.287) 20.680 5.440 ( -10.159 -5.865 8.518) 14.497 6.076 ( -2.598 -1.500 -0.563) 3.052 6.822 ( 0.092 0.053 -13.216) 13.216 6.825 ( -3.799 -2.193 0.396) 4.404 7.242 ( -1.799 -1.039 3.699) 4.243 7.651 ( 6.259 3.614 12.213) 14.191 11.824 ( 10.200 5.889 1.904) 11.931 11.987 ( 13.917 8.035 0.137) 16.070 12.832 ( 16.251 9.382 -2.552) 18.938 14.737 ( -2.983 -1.722 0.242) 3.453 16.268 ( -1.078 -0.622 8.315) 8.408 16.906 ( -9.264 -5.349 -8.660) 13.763 18.949 ( -0.792 -0.457 -0.033) 0.915 19.289 ( -1.637 -0.945 -0.589) 1.980 39.187 ( -0.473 -0.273 -0.270) 0.610 62.492 ( 20.137 11.626 6.364) 24.108 ======================= Grid point 284 (43/162) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -18.736 -10.817 1.936) 21.721 1.980 ( -19.783 -11.422 9.342) 24.680 3.400 ( -10.061 -5.809 -0.500) 11.628 3.561 ( -23.445 -13.536 -9.880) 28.818 4.638 ( -24.234 -13.992 3.406) 28.190 5.317 ( -1.163 -0.671 -1.833) 2.272 6.018 ( -2.468 -1.425 -0.437) 2.883 6.733 ( -4.214 -2.433 0.331) 4.877 6.736 ( -6.868 -3.965 -12.855) 15.104 7.316 ( 7.258 4.191 9.659) 12.788 7.765 ( 3.483 2.011 6.785) 7.887 12.101 ( 14.426 8.329 5.005) 17.394 12.295 ( 12.891 7.442 0.083) 14.885 13.221 ( 17.794 10.273 -4.537) 21.042 14.679 ( -2.044 -1.180 0.321) 2.382 16.201 ( -5.811 -3.355 15.807) 17.172 16.682 ( -9.756 -5.633 -16.847) 20.267 18.931 ( -0.850 -0.491 0.004) 0.981 19.252 ( -1.589 -0.918 -1.887) 2.632 39.178 ( -0.245 -0.141 -1.272) 1.303 63.010 ( 25.528 14.739 14.600) 32.895 ======================= Grid point 285 (44/162) ======================= q-point: (-0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -20.777 -11.996 2.900) 24.166 1.547 ( -17.978 -10.380 18.731) 27.960 2.910 ( -33.108 -19.115 -2.999) 38.347 3.182 ( -8.981 -5.185 -0.828) 10.403 4.061 ( -26.183 -15.117 4.001) 30.498 5.352 ( 3.473 2.005 -12.148) 12.793 5.966 ( -2.098 -1.211 -0.241) 2.435 6.562 ( -7.933 -4.580 -13.020) 15.920 6.640 ( -3.946 -2.278 0.087) 4.557 7.442 ( -0.381 -0.220 10.921) 10.930 7.872 ( 9.543 5.509 5.979) 12.537 12.470 ( 17.777 10.264 7.185) 21.748 12.554 ( 9.710 5.606 0.373) 11.219 13.625 ( 17.819 10.288 -4.744) 21.115 14.650 ( -0.465 -0.268 0.089) 0.544 15.949 ( -17.074 -9.858 14.504) 24.476 16.518 ( -4.146 -2.393 -17.582) 18.222 18.912 ( -0.787 -0.455 0.037) 0.910 19.215 ( -1.797 -1.038 -3.944) 4.457 39.178 ( 0.225 0.130 -2.079) 2.096 63.645 ( 30.886 17.832 29.072) 46.012 ======================= Grid point 286 (45/162) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -21.549 -12.441 3.437) 25.119 1.193 ( -13.199 -7.620 28.861) 32.638 2.110 ( -36.539 -21.096 7.283) 42.816 3.003 ( -6.693 -3.864 -0.966) 7.789 3.485 ( -24.001 -13.857 2.564) 27.833 5.446 ( 4.363 2.519 -19.163) 19.814 5.924 ( -1.651 -0.953 -0.110) 1.909 6.386 ( -7.689 -4.439 -16.009) 18.307 6.561 ( -2.899 -1.674 -0.182) 3.353 7.233 ( -16.777 -9.686 -3.650) 19.713 8.259 ( 23.935 13.819 24.137) 36.694 12.729 ( 5.761 3.326 0.782) 6.698 12.863 ( 15.517 8.959 3.647) 18.285 14.020 ( 16.970 9.797 -1.055) 19.623 14.656 ( 0.840 0.485 -0.269) 1.007 15.445 ( -26.887 -15.523 -0.415) 31.049 16.490 ( 1.596 0.922 -6.149) 6.420 18.896 ( -0.614 -0.354 0.059) 0.711 19.161 ( -3.444 -1.988 -7.072) 8.113 39.190 ( 0.870 0.503 -1.994) 2.233 64.441 ( 41.285 23.836 52.012) 70.554 ======================= Grid point 287 (46/162) ======================= q-point: (-0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -19.750 -11.403 4.859) 23.317 0.858 ( -22.703 -13.107 16.216) 30.825 1.395 ( -20.054 -11.578 39.126) 45.465 2.884 ( -3.777 -2.181 -1.073) 4.492 3.020 ( -15.843 -9.147 -0.027) 18.294 5.531 ( 2.911 1.681 -22.907) 23.153 5.892 ( -1.159 -0.669 -0.182) 1.350 6.172 ( -13.645 -7.878 -20.176) 25.599 6.513 ( -1.217 -0.703 -0.234) 1.424 6.759 ( -21.245 -12.266 -4.217) 24.891 8.958 ( 37.782 21.813 32.025) 54.120 12.817 ( 2.210 1.276 0.954) 2.725 13.052 ( -2.705 -1.562 -8.491) 9.047 14.364 ( 10.738 6.200 4.915) 13.338 14.680 ( 1.137 0.657 -0.439) 1.385 14.810 ( -23.747 -13.710 -9.202) 28.923 16.594 ( 7.235 4.177 2.847) 8.826 18.885 ( -0.348 -0.201 0.064) 0.407 19.034 ( -8.207 -4.739 -8.605) 12.801 39.219 ( 1.654 0.955 -0.513) 1.977 65.638 ( 66.494 38.390 62.965) 99.297 ======================= Grid point 289 (47/162) ======================= q-point: ( 0.06 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 17.326 19.594 5.107) 26.649 1.135 ( 9.558 12.719 27.958) 32.168 1.864 ( 19.060 36.431 13.131) 43.161 2.960 ( 2.505 7.254 -1.712) 7.863 3.335 ( 12.607 21.594 2.314) 25.112 5.462 ( -3.541 -4.466 -20.843) 21.608 5.895 ( -0.768 2.120 -0.658) 2.349 6.326 ( 3.149 7.423 -16.859) 18.687 6.573 ( 3.841 2.172 0.443) 4.435 7.118 ( 11.698 20.698 -7.102) 24.813 8.399 ( -17.659 -27.997 28.654) 43.781 12.741 ( -4.410 -3.951 0.045) 5.921 12.974 ( -5.654 -13.909 2.505) 15.222 14.056 ( -16.097 -16.431 -0.499) 23.007 14.650 ( 0.242 -1.821 -0.270) 1.857 15.169 ( 5.454 30.438 -4.890) 31.307 16.670 ( 13.566 -3.967 -1.870) 14.257 18.892 ( 0.277 0.621 0.038) 0.682 19.144 ( 3.263 4.401 -8.139) 9.811 39.196 ( -0.633 -1.084 -1.720) 2.129 64.706 ( -26.870 -46.527 58.750) 79.614 ======================= Grid point 290 (48/162) ======================= q-point: ( 0.12 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 15.998 19.589 5.673) 25.920 1.465 ( 14.612 13.313 22.586) 30.015 2.635 ( 30.002 31.178 1.332) 43.289 3.109 ( 5.045 9.992 -1.933) 11.359 3.825 ( 19.451 20.824 3.876) 28.758 5.331 ( -6.286 -4.736 -17.017) 18.749 5.915 ( 0.432 2.557 -1.179) 2.848 6.445 ( 3.564 5.961 -13.722) 15.379 6.668 ( 4.051 3.316 1.448) 5.431 7.452 ( 8.988 7.543 3.746) 12.317 7.898 ( -15.437 -14.235 12.064) 24.217 12.580 ( -9.916 -10.974 1.529) 14.869 12.635 ( -12.838 -12.546 7.215) 19.346 13.640 ( -14.632 -13.172 -8.104) 21.290 14.647 ( 1.555 -2.199 0.426) 2.727 15.533 ( 5.820 23.420 -0.682) 24.142 16.876 ( 12.970 -2.505 -1.319) 13.276 18.906 ( 0.516 0.858 0.008) 1.001 19.219 ( 2.420 1.568 -4.822) 5.618 39.180 ( -0.349 -0.408 -2.211) 2.275 63.903 ( -25.238 -29.168 36.283) 52.954 ======================= Grid point 291 (49/162) ======================= q-point: ( 0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 14.095 19.417 4.491) 24.410 1.877 ( 17.555 14.155 15.070) 27.123 3.295 ( 9.125 10.760 -2.500) 14.328 3.448 ( 28.103 23.504 -4.279) 36.886 4.365 ( 20.865 17.986 4.886) 27.977 5.176 ( -6.501 -3.142 -11.217) 13.340 5.959 ( 1.526 2.898 -1.457) 3.584 6.566 ( 4.066 5.403 -12.807) 14.483 6.769 ( 3.490 3.922 2.053) 5.637 7.369 ( -12.588 -11.366 8.604) 19.017 7.792 ( 5.284 3.550 4.811) 7.979 12.161 ( -16.472 -15.692 5.266) 23.352 12.394 ( -10.683 -6.691 -0.569) 12.619 13.297 ( -11.708 -12.233 -7.202) 18.401 14.663 ( 2.257 -0.702 0.667) 2.456 15.818 ( 4.183 17.350 -0.226) 17.849 17.039 ( 9.397 -3.084 1.287) 9.974 18.925 ( 0.606 1.081 -0.014) 1.239 19.264 ( 1.837 0.648 -2.065) 2.839 39.175 ( 0.046 -0.019 -1.688) 1.688 63.249 ( -22.786 -21.958 19.510) 37.176 ======================= Grid point 292 (50/162) ======================= q-point: ( 0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 11.571 18.287 2.967) 21.843 2.315 ( 17.894 13.122 8.995) 23.943 3.528 ( 7.396 10.136 -1.626) 12.652 4.049 ( 17.206 11.792 -10.895) 23.533 4.858 ( 18.243 13.761 5.796) 23.575 5.117 ( 2.749 3.596 -3.206) 5.547 6.020 ( 2.194 3.007 -1.463) 4.000 6.675 ( 2.747 3.345 -13.134) 13.829 6.853 ( 1.995 2.666 1.982) 3.875 7.069 ( -10.042 -5.490 -0.026) 11.445 7.911 ( 5.236 0.628 13.545) 14.536 11.771 ( -13.171 -11.811 -0.790) 17.709 12.122 ( -12.902 -7.533 -0.663) 14.955 12.991 ( -10.599 -11.832 -2.832) 16.135 14.711 ( 2.893 1.421 0.489) 3.260 16.016 ( 2.177 12.282 -0.773) 12.497 17.139 ( 6.530 -3.711 2.407) 7.887 18.947 ( 0.531 1.253 -0.029) 1.361 19.298 ( 1.627 0.308 -0.363) 1.695 39.180 ( 0.365 0.146 -0.762) 0.857 62.699 ( -19.556 -16.966 9.423) 27.551 ======================= Grid point 293 (51/162) ======================= q-point: ( 0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 7.810 16.166 1.357) 18.005 2.727 ( 16.520 10.935 4.240) 20.260 3.735 ( 6.283 7.555 -1.141) 9.893 4.198 ( -4.231 1.938 -10.558) 11.538 5.237 ( 13.777 8.782 3.082) 16.626 5.385 ( 17.020 10.025 2.848) 19.957 6.087 ( 2.287 2.706 -1.270) 3.764 6.662 ( -3.844 -3.401 -7.026) 8.701 6.889 ( 2.331 1.350 -4.643) 5.368 7.002 ( -0.458 5.684 -2.921) 6.407 7.974 ( 2.902 -1.809 17.266) 17.602 11.491 ( -8.378 -7.957 -5.460) 12.779 11.826 ( -12.886 -7.119 -0.189) 14.723 12.706 ( -9.611 -11.141 1.546) 14.795 14.784 ( 2.700 3.377 0.062) 4.324 16.137 ( 0.701 7.814 -0.604) 7.869 17.196 ( 4.663 -3.672 1.525) 6.128 18.967 ( 0.303 1.341 -0.040) 1.375 19.326 ( 1.471 0.037 0.510) 1.557 39.189 ( 0.514 0.107 0.098) 0.534 62.261 ( -14.999 -12.222 3.801) 19.718 ======================= Grid point 294 (52/162) ======================= q-point: ( 0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 2.990 13.210 -0.024) 13.544 3.079 ( 13.797 7.896 -0.162) 15.898 3.853 ( 1.803 -0.870 -1.381) 2.432 4.098 ( -9.041 7.523 -4.465) 12.581 5.491 ( 8.349 4.552 2.107) 9.740 5.755 ( 15.066 6.337 2.802) 16.583 6.146 ( 1.798 2.043 -1.001) 2.900 6.579 ( -1.138 -2.687 -0.596) 2.978 6.951 ( 2.195 1.629 -6.133) 6.715 7.073 ( 0.892 6.834 -6.799) 9.681 7.970 ( -0.302 -3.721 16.500) 16.918 11.335 ( -2.902 -4.114 -7.314) 8.879 11.569 ( -9.764 -5.032 0.379) 10.991 12.457 ( -7.424 -9.713 4.634) 13.074 14.859 ( 1.293 4.538 -0.356) 4.732 16.201 ( 0.171 4.347 0.416) 4.371 17.228 ( 3.171 -3.424 -0.468) 4.690 18.982 ( -0.042 1.323 -0.051) 1.325 19.347 ( 1.147 -0.313 0.853) 1.463 39.198 ( 0.489 -0.058 0.681) 0.841 61.957 ( -9.326 -7.541 0.944) 12.031 ======================= Grid point 295 (53/162) ======================= q-point: ( 0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( -2.389 9.882 -0.889) 10.205 3.319 ( 6.601 2.307 -5.872) 9.131 3.783 ( -3.418 -2.765 1.318) 4.589 4.088 ( -5.114 10.797 -0.824) 11.975 5.617 ( 3.415 1.264 2.535) 4.437 5.983 ( 7.431 0.607 3.017) 8.043 6.186 ( 0.786 1.448 -0.653) 1.772 6.571 ( 2.217 -1.469 2.709) 3.796 6.986 ( 0.269 1.319 -4.124) 4.338 7.155 ( 1.119 6.233 -9.518) 11.432 7.890 ( -3.804 -5.500 12.817) 14.456 11.310 ( 2.450 -0.799 -6.508) 6.999 11.417 ( -3.870 -1.483 0.741) 4.210 12.281 ( -3.094 -7.023 5.748) 9.588 14.908 ( -0.967 4.499 -0.567) 4.637 16.237 ( 0.301 2.464 1.619) 2.963 17.234 ( 1.466 -3.684 -2.312) 4.590 18.990 ( -0.443 1.197 -0.061) 1.278 19.357 ( 0.597 -0.711 0.902) 1.294 39.204 ( 0.337 -0.248 0.965) 1.052 61.801 ( -2.902 -3.107 -0.242) 4.259 ======================= Grid point 296 (54/162) ======================= q-point: (-0.50 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( -7.925 6.682 -1.032) 10.417 3.277 ( -8.919 -4.671 -7.253) 12.409 3.804 ( 5.313 1.591 1.975) 5.887 4.082 ( -7.011 8.594 -0.740) 11.116 5.634 ( -1.285 -1.657 2.184) 3.028 6.014 ( -1.317 -4.839 4.758) 6.913 6.195 ( -1.114 0.628 -0.252) 1.304 6.617 ( 4.289 -0.548 1.650) 4.628 6.988 ( -1.566 1.396 -2.494) 3.259 7.232 ( 1.453 5.210 -7.991) 9.649 7.742 ( -6.206 -6.449 9.341) 12.937 11.387 ( 6.126 0.672 -4.318) 7.525 11.417 ( 3.242 2.564 0.799) 4.209 12.233 ( 3.552 -2.730 4.677) 6.476 14.910 ( -3.220 3.250 -0.489) 4.601 16.265 ( 0.376 2.297 2.572) 3.469 17.201 ( -0.647 -4.692 -3.407) 5.834 18.990 ( -0.827 0.983 -0.064) 1.286 19.353 ( -0.105 -1.056 0.776) 1.314 39.204 ( 0.103 -0.391 0.984) 1.063 61.799 ( 3.984 0.890 -0.293) 4.092 ======================= Grid point 297 (55/162) ======================= q-point: (-0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -13.430 4.012 -0.332) 14.021 3.007 ( -15.427 -6.268 -3.716) 17.061 3.879 ( 0.405 -1.852 -0.438) 1.945 4.042 ( -5.554 7.680 -3.860) 10.234 5.535 ( -6.932 -4.478 0.621) 8.276 5.850 ( -9.629 -8.877 7.495) 15.090 6.165 ( -2.400 -0.218 -0.479) 2.457 6.698 ( 5.158 -0.003 -3.436) 6.198 6.960 ( -3.409 1.700 -1.356) 4.043 7.304 ( 1.549 2.276 -4.484) 5.262 7.583 ( -4.734 -3.878 10.286) 11.969 11.514 ( 8.118 0.291 -1.811) 8.323 11.571 ( 9.465 5.949 0.382) 11.186 12.354 ( 10.876 2.065 2.066) 11.261 14.865 ( -4.606 1.279 -0.186) 4.784 16.296 ( -0.185 3.546 3.520) 4.999 17.115 ( -3.163 -6.333 -4.128) 8.195 18.982 ( -1.127 0.714 -0.056) 1.335 19.334 ( -0.789 -1.228 0.474) 1.534 39.200 ( -0.159 -0.452 0.727) 0.870 61.953 ( 11.076 4.300 0.811) 11.910 ======================= Grid point 298 (56/162) ======================= q-point: (-0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( -18.663 1.985 1.011) 18.796 2.649 ( -18.785 -7.315 0.137) 20.160 3.768 ( -9.650 -1.377 -0.073) 9.748 4.020 ( -5.144 1.108 -10.377) 11.635 5.309 ( -13.632 -6.759 -1.127) 15.257 5.555 ( -12.210 -9.771 10.145) 18.641 6.114 ( -3.032 -0.643 -0.610) 3.159 6.777 ( 3.737 -0.680 -8.846) 9.627 6.908 ( -4.710 2.106 -1.652) 5.417 7.259 ( -3.579 -4.916 -0.391) 6.093 7.593 ( 4.579 4.018 13.184) 14.523 11.674 ( 10.725 0.444 0.313) 10.739 11.834 ( 13.124 7.601 -0.029) 15.166 12.623 ( 16.199 4.852 -0.791) 16.929 14.787 ( -4.646 -0.630 0.153) 4.691 16.324 ( -1.906 5.471 5.681) 8.114 16.968 ( -5.860 -8.189 -5.983) 11.713 18.967 ( -1.298 0.430 -0.036) 1.368 19.304 ( -1.272 -1.138 -0.088) 1.709 39.191 ( -0.345 -0.415 0.149) 0.560 62.256 ( 18.046 6.945 3.639) 19.676 ======================= Grid point 299 (57/162) ======================= q-point: (-0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -23.048 0.072 1.914) 23.127 2.238 ( -20.819 -7.170 5.857) 22.785 3.562 ( -12.436 -1.438 -0.511) 12.530 3.816 ( -17.464 -5.547 -12.319) 22.080 4.919 ( -22.357 -10.030 2.306) 24.612 5.332 ( -4.298 -5.104 3.767) 7.662 6.054 ( -3.095 -0.890 -0.624) 3.280 6.768 ( -3.075 -2.690 -7.943) 8.933 6.838 ( -6.181 0.676 -4.869) 7.897 7.222 ( 5.107 -0.935 5.393) 7.487 7.719 ( 4.520 3.036 10.840) 12.130 11.899 ( 14.839 1.899 2.909) 15.240 12.140 ( 13.775 7.175 -0.201) 15.533 12.975 ( 19.094 4.976 -3.316) 20.008 14.705 ( -3.350 -1.772 0.312) 3.803 16.318 ( -6.236 5.377 11.559) 14.192 16.768 ( -7.436 -7.828 -11.886) 16.058 18.947 ( -1.323 0.174 -0.009) 1.334 19.271 ( -1.485 -0.790 -1.035) 1.975 39.181 ( -0.325 -0.279 -0.724) 0.841 62.694 ( 24.509 8.571 9.291) 27.577 ======================= Grid point 300 (58/162) ======================= q-point: (-0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -24.849 -1.588 3.290) 25.116 1.813 ( -22.197 -4.819 13.014) 26.178 3.305 ( -24.026 -8.442 -5.448) 26.042 3.353 ( -19.433 -2.292 -3.068) 19.807 4.392 ( -27.032 -10.269 4.517) 29.267 5.296 ( 2.926 -1.597 -7.064) 7.811 5.994 ( -2.701 -1.108 -0.546) 2.970 6.642 ( -6.985 -4.241 -11.219) 13.880 6.727 ( -6.575 0.649 -0.587) 6.633 7.380 ( 9.416 2.390 11.501) 15.055 7.787 ( 2.834 0.150 4.141) 5.020 12.218 ( 19.403 3.542 6.007) 20.618 12.421 ( 11.939 4.953 0.095) 12.926 13.353 ( 20.475 3.017 -5.153) 21.328 14.647 ( -1.231 -1.843 0.188) 2.224 16.152 ( -15.246 -4.417 14.132) 21.253 16.622 ( -5.569 2.563 -15.363) 16.541 18.926 ( -1.209 -0.013 0.018) 1.210 19.239 ( -1.659 -0.324 -2.543) 3.053 39.176 ( -0.024 -0.082 -1.667) 1.670 63.247 ( 30.478 8.870 19.439) 37.222 ======================= Grid point 301 (59/162) ======================= q-point: (-0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -26.643 0.093 3.852) 26.921 1.422 ( -19.034 -2.112 22.859) 29.821 2.621 ( -39.542 -8.639 0.246) 40.475 3.129 ( -10.734 -1.112 -1.336) 10.874 3.832 ( -28.202 -7.081 3.983) 29.349 5.367 ( 5.834 -0.523 -15.648) 16.708 5.941 ( -2.105 -1.429 -0.488) 2.590 6.478 ( -7.546 -3.373 -13.516) 15.843 6.635 ( -5.398 1.248 0.311) 5.549 7.420 ( -8.938 -0.623 5.055) 10.288 7.950 ( 18.573 1.226 11.995) 22.143 12.595 ( 17.329 2.174 3.618) 17.835 12.643 ( 12.875 3.310 4.216) 13.946 13.719 ( 21.220 -0.677 -5.041) 21.821 14.630 ( 0.742 -0.957 -0.077) 1.213 15.737 ( -23.159 -11.985 4.507) 26.463 16.611 ( -4.912 11.743 -8.069) 15.072 18.907 ( -0.983 -0.102 0.036) 0.988 19.204 ( -2.512 0.058 -4.910) 5.516 39.180 ( 0.520 0.076 -2.203) 2.265 63.902 ( 37.922 7.329 36.262) 52.979 ======================= Grid point 306 (60/162) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 12.770 17.919 14.145) 26.158 1.808 ( 14.408 22.587 5.764) 27.404 3.218 ( 16.261 25.031 -5.340) 30.323 3.351 ( 10.185 16.402 -2.192) 19.431 4.276 ( 13.261 24.517 5.252) 28.364 5.249 ( -5.451 -3.021 -10.511) 12.220 5.973 ( 0.619 3.193 -0.999) 3.402 6.578 ( 1.896 7.442 -12.321) 14.519 6.748 ( 4.143 4.792 1.341) 6.475 7.411 ( -5.534 -10.531 11.194) 16.335 7.776 ( -0.593 0.477 3.109) 3.201 12.238 ( -12.389 -18.553 6.070) 23.120 12.466 ( -6.332 -9.351 0.075) 11.293 13.355 ( -11.398 -15.813 -6.425) 20.524 14.630 ( 0.986 0.668 0.225) 1.212 15.987 ( 0.386 21.873 3.123) 22.098 16.802 ( 12.518 -4.571 -3.420) 13.758 18.927 ( 0.653 1.202 0.011) 1.368 19.243 ( 1.443 1.014 -2.651) 3.184 39.175 ( -0.059 -0.064 -1.812) 1.814 63.337 ( -16.205 -28.195 21.483) 38.975 ======================= Grid point 307 (61/162) ======================= q-point: ( 0.19 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 14.767 16.441 9.316) 23.983 2.255 ( 11.744 22.744 4.417) 25.975 3.520 ( 6.561 11.396 -2.660) 13.415 3.869 ( 19.861 18.708 -10.211) 29.133 4.733 ( 14.601 19.271 6.501) 25.036 5.155 ( -3.296 1.572 -4.236) 5.593 6.023 ( 1.378 3.491 -1.229) 3.950 6.677 ( 1.791 5.264 -12.696) 13.860 6.856 ( 2.422 4.762 2.004) 5.706 7.164 ( -8.728 -8.403 2.193) 12.313 7.828 ( 4.154 -0.284 11.223) 11.971 11.858 ( -12.402 -14.643 1.555) 19.252 12.238 ( -9.708 -9.423 -0.780) 13.551 13.027 ( -9.604 -15.037 -3.680) 18.218 14.677 ( 2.835 2.391 0.386) 3.728 16.169 ( -1.899 17.640 0.211) 17.743 16.938 ( 10.336 -6.810 0.881) 12.409 18.951 ( 0.655 1.556 -0.002) 1.688 19.274 ( 1.425 0.397 -0.931) 1.748 39.177 ( 0.167 0.127 -1.031) 1.052 62.814 ( -16.203 -21.934 11.312) 29.523 ======================= Grid point 308 (62/162) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 14.735 13.583 5.256) 20.718 2.641 ( 7.595 22.227 2.994) 23.678 3.716 ( 5.222 7.505 -2.455) 9.467 4.241 ( 6.353 9.429 -11.829) 16.407 5.117 ( 11.531 12.419 6.914) 18.303 5.245 ( 9.547 8.713 0.311) 12.929 6.083 ( 1.700 3.170 -1.126) 3.769 6.693 ( -3.144 -2.377 -9.738) 10.506 6.901 ( -0.561 3.773 -2.438) 4.527 7.058 ( -0.358 3.487 -1.210) 3.708 7.885 ( 4.329 -3.080 15.822) 16.690 11.549 ( -9.274 -10.406 -3.074) 14.274 11.963 ( -11.710 -8.759 -0.854) 14.648 12.730 ( -8.399 -14.566 0.264) 16.816 14.769 ( 3.671 4.665 0.252) 5.942 16.267 ( -3.906 12.546 -1.258) 13.200 17.029 ( 8.620 -7.087 2.141) 11.363 18.978 ( 0.410 1.892 -0.005) 1.936 19.300 ( 1.434 -0.113 0.126) 1.443 39.182 ( 0.347 0.070 -0.241) 0.429 62.370 ( -13.926 -16.209 5.202) 21.994 ======================= Grid point 309 (63/162) ======================= q-point: ( 0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 8.196 14.349 2.944) 16.785 2.944 ( 7.465 15.931 0.248) 17.595 3.823 ( 2.181 0.648 -2.037) 3.054 4.326 ( -5.530 11.802 -6.436) 14.535 5.388 ( 9.619 6.465 2.600) 11.878 5.559 ( 14.880 7.267 2.970) 16.824 6.138 ( 1.624 2.278 -0.828) 2.917 6.585 ( -3.534 -3.941 -3.131) 6.150 6.953 ( 0.921 4.674 -8.120) 9.414 7.126 ( 1.210 6.466 -2.272) 6.960 7.907 ( 2.544 -4.826 16.015) 16.919 11.348 ( -4.727 -6.167 -5.602) 9.579 11.690 ( -10.837 -6.843 -0.473) 12.825 12.461 ( -6.829 -13.713 3.550) 15.725 14.882 ( 2.783 6.651 -0.061) 7.210 16.293 ( -4.202 7.585 -0.765) 8.705 17.095 ( 6.852 -6.311 0.773) 9.347 19.001 ( -0.040 2.129 -0.003) 2.129 19.320 ( 1.379 -0.665 0.645) 1.661 39.189 ( 0.435 -0.149 0.327) 0.565 62.033 ( -10.001 -10.790 1.917) 14.836 ======================= Grid point 310 (64/162) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( -3.037 16.520 0.417) 16.802 3.213 ( 9.767 5.821 -2.130) 11.568 3.808 ( -2.053 -2.175 0.386) 3.015 4.343 ( -8.170 15.711 -3.038) 17.967 5.558 ( 5.442 2.246 1.972) 6.209 5.831 ( 11.222 1.427 2.644) 11.617 6.182 ( 1.320 1.436 -0.481) 2.008 6.525 ( 0.343 -2.901 1.582) 3.322 7.005 ( 0.134 3.788 -8.554) 9.356 7.211 ( 0.822 6.927 -3.744) 7.917 7.868 ( -0.742 -6.511 12.695) 14.287 11.270 ( 0.214 -2.202 -5.610) 6.031 11.485 ( -6.699 -3.607 0.003) 7.608 12.243 ( -3.542 -11.879 5.301) 13.482 14.979 ( 0.073 7.445 -0.339) 7.453 16.289 ( -2.791 4.445 0.490) 5.271 17.133 ( 4.692 -6.041 -1.275) 7.754 19.017 ( -0.606 2.187 0.001) 2.269 19.333 ( 1.150 -1.195 0.818) 1.849 39.193 ( 0.434 -0.391 0.635) 0.862 61.824 ( -4.923 -5.909 0.394) 7.701 ======================= Grid point 311 (65/162) ======================= q-point: ( 0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -7.825 10.850 -1.202) 13.431 3.345 ( -0.447 2.311 -3.782) 4.455 3.765 ( -0.084 0.225 2.886) 2.896 4.344 ( -9.715 14.865 -2.538) 17.939 5.621 ( 1.289 -0.798 2.003) 2.512 5.948 ( 3.839 -4.021 3.380) 6.506 6.208 ( 0.329 0.686 0.021) 0.762 6.533 ( 3.605 -2.353 3.066) 5.285 7.031 ( -1.044 3.388 -7.082) 7.919 7.284 ( -0.051 6.525 -3.514) 7.411 7.757 ( -3.774 -7.725 8.165) 11.857 11.300 ( 3.991 -0.099 -4.080) 5.708 11.408 ( -0.264 0.314 0.336) 0.531 12.129 ( 2.327 -8.221 5.179) 9.991 15.019 ( -3.500 6.400 -0.391) 7.304 16.297 ( -0.828 3.856 1.523) 4.228 17.131 ( 2.238 -6.724 -2.676) 7.575 19.022 ( -1.164 2.018 0.003) 2.330 19.335 ( 0.702 -1.554 0.795) 1.881 39.195 ( 0.344 -0.546 0.735) 0.978 61.753 ( 0.972 -1.820 -0.061) 2.064 ======================= Grid point 313 (66/162) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( -11.353 4.142 -1.712) 12.206 3.239 ( -14.174 3.780 -0.773) 14.690 3.810 ( 4.183 -1.061 0.318) 4.327 4.300 ( -11.383 12.791 -3.540) 17.485 5.585 ( -3.380 -3.117 1.322) 4.784 5.883 ( -4.275 -8.322 5.233) 10.720 6.198 ( -1.574 -0.300 0.035) 1.602 6.597 ( 5.761 -1.380 0.547) 5.949 7.036 ( -2.428 3.529 -4.657) 6.327 7.330 ( -1.071 3.594 -1.993) 4.247 7.614 ( -4.098 -5.542 6.496) 9.471 11.382 ( 6.140 -1.112 -2.233) 6.628 11.484 ( 6.560 3.961 0.069) 7.664 12.176 ( 9.659 -2.848 3.588) 10.690 14.985 ( -6.304 3.782 -0.166) 7.353 16.339 ( 0.370 5.585 2.160) 6.000 17.074 ( -0.462 -8.178 -3.224) 8.803 19.017 ( -1.594 1.636 0.003) 2.284 19.326 ( 0.097 -1.610 0.634) 1.733 39.194 ( 0.163 -0.571 0.660) 0.888 61.822 ( 7.458 1.310 0.322) 7.579 ======================= Grid point 314 (67/162) ======================= q-point: (-0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( -14.928 -1.699 -0.325) 15.028 2.979 ( -21.475 6.006 1.823) 22.373 3.834 ( -0.165 -2.894 -2.020) 3.533 4.213 ( -11.729 9.531 -6.894) 16.611 5.446 ( -8.749 -4.142 -0.124) 9.681 5.653 ( -10.906 -10.790 8.296) 17.441 6.158 ( -2.581 -0.543 -0.397) 2.667 6.686 ( 5.765 -1.133 -5.068) 7.760 7.015 ( -4.247 3.646 -2.418) 6.097 7.273 ( -4.429 -5.443 -2.388) 7.413 7.579 ( 1.611 3.632 11.227) 11.909 11.490 ( 9.016 -2.386 -1.008) 9.381 11.691 ( 11.575 5.919 -0.516) 13.011 12.386 ( 15.252 1.193 1.493) 15.372 14.889 ( -7.233 0.885 0.152) 7.288 16.414 ( -0.018 8.707 3.130) 9.253 16.952 ( -3.268 -10.171 -3.748) 11.322 19.001 ( -1.824 1.119 0.004) 2.140 19.308 ( -0.514 -1.308 0.303) 1.438 39.190 ( -0.068 -0.481 0.364) 0.607 62.029 ( 14.268 3.350 1.807) 14.767 ======================= Grid point 315 (68/162) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( -19.310 -3.568 3.155) 19.889 2.641 ( -24.601 5.035 3.126) 25.305 3.736 ( -8.175 -2.101 -2.199) 8.723 4.070 ( -14.415 4.342 -11.776) 19.113 5.186 ( -17.749 -5.568 0.890) 18.623 5.370 ( -8.213 -8.581 7.846) 14.236 6.102 ( -3.292 -0.625 -0.686) 3.421 6.754 ( 2.771 -1.444 -9.577) 10.074 6.960 ( -6.185 2.427 -1.768) 6.875 7.150 ( -0.879 -5.486 0.287) 5.563 7.683 ( 3.983 4.859 13.538) 14.925 11.654 ( 13.233 -2.079 0.285) 13.398 11.969 ( 13.838 5.526 -0.803) 14.922 12.691 ( 18.225 2.182 -0.873) 18.376 14.771 ( -6.206 -0.933 0.331) 6.285 16.488 ( -3.951 10.266 7.281) 13.192 16.776 ( -4.234 -10.463 -7.332) 13.460 18.978 ( -1.837 0.590 0.007) 1.929 19.285 ( -0.969 -0.698 -0.273) 1.225 39.183 ( -0.234 -0.314 -0.211) 0.445 62.366 ( 20.983 4.107 5.104) 21.982 ======================= Grid point 316 (69/162) ======================= q-point: (-0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -22.071 -1.573 8.000) 23.529 2.245 ( -26.259 2.285 4.328) 26.711 3.534 ( -13.043 -1.586 -2.498) 13.375 3.772 ( -24.550 1.734 -10.921) 26.925 4.758 ( -24.723 -5.464 5.189) 25.846 5.238 ( -0.281 -4.583 -1.380) 4.794 6.037 ( -3.426 -0.813 -0.880) 3.629 6.715 ( -4.907 -2.565 -11.467) 12.733 6.853 ( -7.133 0.633 0.170) 7.163 7.204 ( 10.270 -1.151 4.204) 11.157 7.770 ( 1.334 2.452 10.311) 10.682 11.904 ( 18.132 -1.191 2.842) 18.392 12.246 ( 13.394 2.930 -0.631) 13.725 13.029 ( 19.412 0.876 -3.608) 19.764 14.674 ( -3.829 -0.995 0.295) 3.967 16.359 ( -14.062 -5.680 7.834) 17.070 16.718 ( -0.428 6.672 -7.614) 10.133 18.952 ( -1.665 0.175 0.010) 1.674 19.263 ( -1.245 0.054 -1.201) 1.731 39.177 ( -0.199 -0.130 -1.017) 1.045 62.812 ( 27.113 3.235 11.263) 29.537 ======================= Grid point 324 (70/162) ======================= q-point: ( 0.19 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 11.088 16.592 4.834) 20.533 2.699 ( 12.539 22.147 4.334) 25.817 3.707 ( 3.619 6.972 -3.472) 8.589 4.174 ( 13.582 12.817 -12.279) 22.350 5.105 ( 8.010 18.355 6.649) 21.102 5.244 ( -0.123 7.156 1.674) 7.350 6.090 ( 1.225 3.222 -0.854) 3.552 6.724 ( -2.663 -1.394 -10.528) 10.948 6.962 ( 0.626 6.570 -0.390) 6.612 7.082 ( -1.238 0.132 -1.137) 1.686 7.781 ( 3.553 -4.260 14.480) 15.506 11.604 ( -9.594 -11.010 -0.935) 14.634 12.026 ( -7.123 -12.043 -1.207) 14.044 12.719 ( -8.284 -16.207 -0.441) 18.207 14.759 ( 3.295 5.883 0.348) 6.752 16.486 ( -4.816 14.452 0.051) 15.233 16.787 ( 9.476 -8.258 0.403) 12.576 18.985 ( 1.012 1.788 0.025) 2.055 19.282 ( 0.709 0.384 -0.204) 0.832 39.180 ( 0.068 0.174 -0.368) 0.413 62.409 ( -10.948 -19.146 5.727) 22.787 ======================= Grid point 325 (71/162) ======================= q-point: ( 0.25 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( 10.961 12.628 2.170) 16.862 3.083 ( 6.446 22.372 3.725) 23.578 3.786 ( 2.053 -0.055 -3.076) 3.698 4.461 ( 5.394 12.894 -8.996) 16.621 5.334 ( 4.316 9.568 5.700) 11.944 5.424 ( 9.881 8.902 1.898) 13.435 6.137 ( 1.105 2.247 -0.458) 2.546 6.617 ( -4.829 -4.318 -5.419) 8.446 7.015 ( -1.270 7.269 -6.062) 9.550 7.142 ( 3.265 4.158 -1.409) 5.471 7.800 ( 3.911 -5.272 14.797) 16.187 11.380 ( -6.408 -6.618 -3.406) 9.822 11.780 ( -8.734 -9.744 -1.330) 13.153 12.432 ( -7.112 -15.690 2.703) 17.438 14.893 ( 4.170 7.792 0.220) 8.840 16.484 ( -8.126 9.183 -2.240) 12.466 16.881 ( 10.002 -7.478 2.065) 12.658 19.019 ( 0.638 2.286 0.053) 2.374 19.294 ( 0.807 -0.459 0.388) 1.007 39.182 ( 0.156 -0.072 0.087) 0.192 62.078 ( -9.052 -13.331 2.550) 16.314 ======================= Grid point 326 (72/162) ======================= q-point: ( 0.31 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( 9.567 8.737 -0.112) 12.957 3.330 ( -1.704 18.800 1.587) 18.943 3.799 ( 1.241 -1.601 0.473) 2.080 4.618 ( -3.602 16.598 -5.138) 17.745 5.489 ( 5.443 3.853 2.201) 7.022 5.658 ( 10.415 2.772 2.433) 11.048 6.173 ( 1.164 1.300 0.081) 1.746 6.511 ( -2.618 -3.825 -0.467) 4.659 7.063 ( -1.212 6.511 -8.260) 10.587 7.241 ( 2.930 5.008 -1.723) 6.052 7.794 ( 1.716 -6.572 11.816) 13.629 11.265 ( -2.087 -1.980 -3.804) 4.770 11.560 ( -7.369 -6.345 -1.046) 9.780 12.178 ( -4.699 -14.922 4.706) 16.337 15.036 ( 2.663 8.728 -0.003) 9.125 16.423 ( -6.938 5.616 -1.005) 8.983 16.962 ( 7.646 -6.990 -0.010) 10.360 19.049 ( -0.110 2.700 0.083) 2.703 19.300 ( 0.974 -1.350 0.656) 1.789 39.184 ( 0.249 -0.353 0.311) 0.532 61.847 ( -5.708 -8.102 1.010) 9.962 ======================= Grid point 327 (73/162) ======================= q-point: ( 0.38 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( 2.141 3.863 -4.054) 5.995 3.413 ( -2.967 12.298 1.830) 12.782 3.805 ( -1.943 2.817 4.264) 5.468 4.673 ( -9.303 17.325 -3.989) 20.065 5.579 ( 2.972 0.087 1.455) 3.311 5.812 ( 7.454 -3.338 2.389) 8.510 6.203 ( 0.993 0.884 0.464) 1.408 6.460 ( 1.166 -3.789 2.583) 4.731 7.098 ( -1.728 5.753 -8.103) 10.087 7.334 ( 1.767 5.522 -0.957) 5.876 7.723 ( -1.477 -8.192 6.864) 10.789 11.261 ( 1.259 1.460 -2.735) 3.347 11.426 ( -2.901 -2.477 -0.519) 3.850 12.000 ( 0.429 -12.696 5.114) 13.694 15.134 ( -1.261 7.850 -0.144) 7.952 16.379 ( -3.905 4.988 0.222) 6.339 16.997 ( 4.941 -7.747 -1.794) 9.362 19.066 ( -1.056 2.780 0.105) 2.976 19.301 ( 1.092 -1.960 0.718) 2.355 39.184 ( 0.325 -0.531 0.384) 0.731 61.729 ( -1.318 -3.845 0.426) 4.086 ======================= Grid point 328 (74/162) ======================= q-point: (-0.56 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( -8.437 0.500 -3.874) 9.297 3.504 ( -3.852 11.323 2.751) 12.272 3.771 ( -3.038 0.288 3.142) 4.380 4.647 ( -12.530 15.363 -4.590) 20.349 5.592 ( -0.475 -1.823 1.342) 2.314 5.832 ( 1.077 -7.617 3.294) 8.368 6.212 ( -0.547 -0.281 0.670) 0.910 6.483 ( 5.165 -2.626 2.405) 6.274 7.118 ( -2.345 5.337 -6.430) 8.679 7.391 ( -1.432 3.267 0.891) 3.676 7.608 ( -1.965 -6.368 2.943) 7.285 11.306 ( 2.101 0.518 -1.516) 2.642 11.424 ( 3.539 1.214 -0.366) 3.759 11.973 ( 8.356 -7.317 4.329) 11.920 15.137 ( -5.914 5.083 -0.061) 7.798 16.397 ( -0.491 6.550 0.834) 6.621 16.976 ( 2.049 -8.892 -2.501) 9.461 19.066 ( -1.868 2.319 0.110) 2.980 19.299 ( 0.948 -1.954 0.664) 2.271 39.184 ( 0.326 -0.544 0.392) 0.746 61.728 ( 3.910 -0.788 0.404) 4.009 ======================= Grid point 329 (75/162) ======================= q-point: (-0.50 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.065 ( -12.323 -0.936 -1.721) 12.478 3.412 ( -19.070 9.831 5.199) 22.076 3.764 ( 3.696 -3.281 -1.777) 5.252 4.551 ( -14.484 11.934 -6.160) 19.752 5.527 ( -4.725 -2.339 1.121) 5.390 5.702 ( -6.258 -9.529 5.162) 12.515 6.186 ( -1.551 -0.846 0.310) 1.794 6.566 ( 6.494 -1.752 -1.091) 6.815 7.120 ( -3.389 4.704 -3.868) 6.969 7.307 ( -5.765 -5.761 -2.062) 8.407 7.594 ( 1.371 3.518 7.467) 8.368 11.347 ( 4.530 -2.368 -1.182) 5.247 11.559 ( 9.241 3.260 -1.053) 9.856 12.131 ( 14.550 -1.506 3.365) 15.010 15.042 ( -8.769 1.891 0.168) 8.973 16.487 ( 1.763 9.086 0.942) 9.304 16.890 ( -1.316 -10.129 -2.211) 10.450 19.049 ( -2.283 1.449 0.094) 2.706 19.295 ( 0.464 -1.340 0.516) 1.509 39.184 ( 0.203 -0.417 0.329) 0.568 61.845 ( 9.805 0.962 0.960) 9.899 ======================= Grid point 330 (76/162) ======================= q-point: (-0.44 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( -16.366 -0.654 1.168) 16.421 3.104 ( -24.004 3.877 4.825) 24.789 3.781 ( 0.004 -1.682 -3.695) 4.060 4.391 ( -15.595 7.686 -9.124) 19.635 5.391 ( -9.311 -1.233 0.167) 9.394 5.450 ( -11.935 -8.999 8.239) 17.068 6.145 ( -2.415 -0.641 -0.302) 2.517 6.656 ( 6.125 -1.819 -6.155) 8.872 7.085 ( -5.626 2.322 -1.468) 6.261 7.145 ( -4.763 -5.868 -3.913) 8.510 7.681 ( 2.706 5.977 13.085) 14.638 11.433 ( 9.228 -3.098 -1.625) 9.869 11.781 ( 12.892 2.653 -1.365) 13.232 12.405 ( 17.325 0.998 1.945) 17.462 14.896 ( -8.874 -0.045 0.326) 8.880 16.626 ( 2.213 11.870 1.337) 12.148 16.730 ( -4.994 -11.740 -1.800) 12.884 19.019 ( -2.299 0.569 0.062) 2.370 19.289 ( -0.163 -0.442 0.247) 0.532 39.183 ( -0.009 -0.219 0.101) 0.241 62.077 ( 16.045 1.317 2.508) 16.293 ======================= Grid point 341 (77/162) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 7.636 10.630 -0.253) 13.091 3.493 ( 6.577 18.895 5.054) 20.635 3.741 ( 0.689 -3.877 -1.477) 4.206 4.713 ( 10.064 11.962 -7.293) 17.250 5.487 ( 0.630 5.976 3.397) 6.903 5.576 ( 2.958 6.441 2.636) 7.562 6.172 ( 0.436 1.515 0.494) 1.653 6.532 ( -4.451 -4.557 -1.686) 6.589 7.171 ( -2.311 8.383 -5.081) 10.071 7.207 ( 4.816 2.512 -2.739) 6.083 7.691 ( 3.067 -5.690 10.210) 12.084 11.298 ( -3.662 -1.659 -1.940) 4.464 11.594 ( -5.111 -8.895 -1.673) 10.394 12.128 ( -7.071 -14.950 4.061) 17.029 15.058 ( 4.745 8.571 0.230) 9.799 16.594 ( -5.372 0.612 -2.488) 5.951 16.776 ( 5.147 -1.513 1.247) 5.508 19.065 ( 1.305 2.297 0.137) 2.646 19.282 ( -0.270 -0.762 0.513) 0.957 39.180 ( -0.120 -0.174 0.184) 0.280 61.856 ( -5.285 -9.252 1.245) 10.728 ======================= Grid point 342 (78/162) ======================= q-point: ( 0.31 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.274 ( 6.177 7.251 -1.374) 9.624 3.573 ( -5.657 3.078 -1.446) 6.600 3.847 ( 4.730 8.734 7.666) 12.547 4.936 ( -0.166 15.185 -5.653) 16.204 5.541 ( 1.423 1.633 1.793) 2.812 5.666 ( 5.073 -1.984 1.599) 5.677 6.197 ( 0.919 1.485 1.284) 2.168 6.426 ( -2.258 -4.868 1.525) 5.579 7.205 ( -2.980 7.935 -6.161) 10.479 7.319 ( 5.016 2.954 -1.562) 6.028 7.656 ( 0.091 -7.453 5.879) 9.493 11.278 ( -0.022 3.326 -0.847) 3.432 11.449 ( -3.693 -4.688 -1.581) 6.174 11.887 ( -3.645 -14.548 4.798) 15.747 15.203 ( 2.258 7.656 0.128) 7.983 16.517 ( -5.881 4.212 -1.145) 7.324 16.829 ( 5.527 -6.511 -0.800) 8.578 19.105 ( 0.195 2.954 0.209) 2.967 19.267 ( 0.261 -1.985 0.597) 2.089 39.176 ( 0.041 -0.364 0.138) 0.392 61.719 ( -2.578 -4.898 0.792) 5.591 ======================= Grid point 343 (79/162) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.365 ( -3.694 2.623 -3.054) 5.463 3.542 ( 2.525 1.549 -0.037) 2.962 3.929 ( -5.734 7.952 8.708) 13.112 4.995 ( -9.894 14.769 -5.318) 18.556 5.570 ( 1.369 -0.602 0.964) 1.780 5.705 ( 4.622 -7.319 1.668) 8.815 6.222 ( -0.371 1.110 1.505) 1.907 6.380 ( 2.789 -4.033 2.743) 5.618 7.226 ( -3.298 7.074 -5.623) 9.620 7.420 ( 2.112 2.804 1.420) 3.787 7.559 ( -0.930 -7.839 0.566) 7.914 11.326 ( -1.079 4.801 0.084) 4.922 11.388 ( 0.489 -1.275 -0.915) 1.643 11.761 ( 5.334 -11.108 4.271) 13.042 15.263 ( -2.749 4.893 0.116) 5.614 16.491 ( -3.064 6.527 -0.396) 7.221 16.836 ( 4.077 -8.412 -1.853) 9.530 19.122 ( -1.624 2.839 0.245) 3.279 19.258 ( 1.312 -2.360 0.590) 2.764 39.175 ( 0.223 -0.376 0.104) 0.450 61.673 ( 1.042 -1.833 0.692) 2.219 ======================= Grid point 345 (80/162) ======================= q-point: (-0.56 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.250 ( -9.728 0.603 -2.005) 9.951 3.642 ( 5.866 0.681 -1.076) 6.002 3.803 ( -15.312 3.625 8.019) 17.661 4.907 ( -14.187 9.614 -6.277) 18.251 5.564 ( -1.599 -1.046 1.697) 2.556 5.674 ( -0.005 -6.850 2.329) 7.235 6.202 ( -1.545 -0.502 1.336) 2.103 6.439 ( 6.288 -1.628 1.481) 6.662 7.229 ( -3.745 5.587 -4.033) 7.842 7.345 ( -5.729 -6.745 -1.976) 9.067 7.583 ( 4.096 3.010 3.939) 6.431 11.306 ( -1.751 -0.761 0.003) 1.909 11.448 ( 5.928 0.965 -1.531) 6.199 11.868 ( 13.829 -2.564 4.230) 14.687 15.205 ( -7.656 1.719 0.183) 7.849 16.538 ( 0.728 6.332 -0.510) 6.394 16.805 ( 1.308 -7.009 -1.495) 7.285 19.105 ( -2.650 1.292 0.216) 2.956 19.266 ( 1.515 -1.118 0.563) 1.965 39.176 ( 0.305 -0.232 0.142) 0.408 61.719 ( 5.503 -0.180 0.780) 5.561 ======================= Grid point 359 (81/162) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( 4.172 5.795 -1.759) 7.354 3.535 ( -3.636 -4.351 -1.426) 5.847 4.022 ( 3.611 5.809 10.359) 12.414 5.180 ( 5.630 8.466 -6.289) 11.955 5.562 ( -1.587 0.744 1.519) 2.319 5.594 ( -1.210 -4.297 0.786) 4.533 6.238 ( 1.440 2.636 2.207) 3.727 6.330 ( -2.694 -4.479 2.484) 5.787 7.357 ( 6.512 2.081 -2.831) 7.400 7.365 ( -3.248 6.848 -1.546) 7.736 7.507 ( -2.161 -7.455 0.385) 7.771 11.370 ( 0.496 1.428 -0.032) 1.512 11.402 ( 1.927 3.909 0.164) 4.362 11.627 ( -5.830 -11.069 3.800) 13.075 15.313 ( 1.749 3.065 0.231) 3.537 16.593 ( 1.440 3.416 -1.162) 3.885 16.716 ( -2.049 -4.506 -1.360) 5.133 19.161 ( 1.461 2.551 0.345) 2.960 19.225 ( -1.245 -2.192 0.500) 2.570 39.171 ( -0.091 -0.155 -0.017) 0.180 61.656 ( -0.932 -1.621 0.834) 2.047 ======================= Grid point 542 (82/162) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 0.000 6.540) 6.540 0.432 ( 0.000 -0.000 6.540) 6.540 2.376 ( 0.000 0.000 50.505) 50.505 2.804 ( 0.000 -0.000 -1.409) 1.409 2.804 ( 0.000 0.000 -1.409) 1.409 4.924 ( -0.000 0.000 -35.412) 35.412 5.861 ( 0.000 -0.000 -0.463) 0.463 5.861 ( -0.000 -0.000 -0.463) 0.463 6.509 ( 0.000 0.000 0.066) 0.066 6.509 ( 0.000 0.000 0.066) 0.066 9.750 ( 0.000 0.000 5.722) 5.722 12.850 ( 0.000 0.000 0.709) 0.709 12.850 ( 0.000 -0.000 0.709) 0.709 14.346 ( 0.000 -0.000 0.481) 0.481 14.694 ( 0.000 -0.000 -0.267) 0.267 14.694 ( 0.000 -0.000 -0.267) 0.267 16.726 ( -0.000 0.000 0.606) 0.606 18.882 ( 0.000 -0.000 0.054) 0.054 18.882 ( 0.000 0.000 0.054) 0.054 39.249 ( 0.000 0.000 0.113) 0.113 66.802 ( -0.000 0.000 -0.002) 0.002 ======================= Grid point 543 (83/162) ======================= q-point: ( 0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 18.686 10.788 3.518) 21.862 0.949 ( 33.803 19.516 4.995) 39.351 2.287 ( -2.807 -1.620 36.566) 36.710 2.828 ( 2.804 1.619 -1.178) 3.445 3.090 ( 19.954 11.520 8.279) 24.483 4.914 ( -0.780 -0.450 -33.660) 33.672 5.855 ( 0.052 0.030 -0.175) 0.186 5.956 ( 6.154 3.553 -5.360) 8.900 6.550 ( 2.803 1.618 -0.237) 3.245 6.713 ( 17.628 10.177 0.440) 20.359 9.348 ( -30.110 -17.384 10.822) 36.414 12.801 ( -3.600 -2.078 0.942) 4.262 13.020 ( 8.534 4.927 -0.823) 9.889 14.412 ( -22.432 -12.951 1.597) 25.952 14.594 ( 19.464 11.238 -1.585) 22.531 14.698 ( -0.097 -0.056 -0.427) 0.442 16.707 ( 0.474 0.274 -0.353) 0.651 18.885 ( 0.297 0.172 0.064) 0.349 18.948 ( 4.960 2.864 -1.763) 5.993 39.217 ( -2.377 -1.372 0.152) 2.748 66.298 ( -39.859 -23.012 13.423) 47.942 ======================= Grid point 544 (84/162) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 19.836 11.452 3.145) 23.119 1.660 ( 25.898 14.952 12.566) 32.438 2.379 ( 13.250 7.650 14.902) 21.357 2.932 ( 6.328 3.653 -1.130) 7.394 3.609 ( 25.123 14.505 11.232) 31.108 4.894 ( -0.826 -0.477 -27.895) 27.911 5.866 ( 0.919 0.530 -0.103) 1.066 6.101 ( 6.567 3.792 -8.108) 11.102 6.630 ( 4.133 2.386 -0.189) 4.776 7.198 ( 22.837 13.185 0.233) 26.371 8.603 ( -33.346 -19.253 12.691) 40.543 12.686 ( -6.604 -3.813 0.767) 7.664 13.075 ( -4.741 -2.737 7.353) 9.167 13.759 ( -30.555 -17.641 -4.195) 35.531 14.693 ( -0.287 -0.165 -0.252) 0.416 15.131 ( 23.966 13.837 0.925) 27.689 16.789 ( 6.386 3.687 -5.187) 9.016 18.895 ( 0.581 0.336 0.059) 0.674 19.068 ( 5.157 2.978 -3.308) 6.812 39.166 ( -1.790 -1.034 -0.414) 2.108 65.250 ( -48.746 -28.144 24.399) 61.348 ======================= Grid point 545 (85/162) ======================= q-point: ( 0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 18.596 10.736 2.902) 21.668 2.078 ( 13.805 7.970 21.748) 26.965 2.883 ( 27.431 15.837 -10.259) 33.295 3.110 ( 9.255 5.343 -1.011) 10.734 4.194 ( 25.996 15.009 11.336) 32.087 4.891 ( 0.981 0.567 -17.843) 17.879 5.898 ( 1.924 1.111 -0.201) 2.230 6.251 ( 6.595 3.808 -7.770) 10.880 6.730 ( 4.479 2.586 0.044) 5.172 7.672 ( 17.546 10.130 3.593) 20.576 7.898 ( -27.637 -15.956 8.226) 32.955 12.502 ( -9.654 -5.574 0.374) 11.154 12.717 ( -26.109 -15.074 16.302) 34.273 13.260 ( -12.324 -7.115 -13.168) 19.389 14.691 ( 0.256 0.148 0.092) 0.310 15.590 ( 16.262 9.389 4.626) 19.339 16.958 ( 7.732 4.464 -7.698) 11.788 18.910 ( 0.779 0.450 0.037) 0.901 19.172 ( 4.071 2.351 -2.942) 5.546 39.144 ( -0.170 -0.098 -0.958) 0.978 64.200 ( -43.178 -24.929 20.418) 53.877 ======================= Grid point 546 (86/162) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 16.439 9.491 1.998) 19.087 2.376 ( 13.118 7.573 15.371) 21.580 3.339 ( 10.751 6.207 -0.619) 12.430 3.460 ( 21.458 12.389 -19.944) 31.807 4.762 ( 23.876 13.785 10.879) 29.638 4.965 ( 6.271 3.621 -5.721) 9.229 5.952 ( 2.785 1.608 -0.366) 3.236 6.393 ( 5.889 3.400 -6.758) 9.587 6.826 ( 3.955 2.284 0.257) 4.575 7.316 ( -21.476 -12.399 4.977) 25.293 8.031 ( 12.102 6.987 5.718) 15.099 12.108 ( -25.203 -14.551 7.435) 30.036 12.255 ( -12.095 -6.983 0.091) 13.967 13.046 ( -8.524 -4.921 -6.549) 11.822 14.708 ( 1.276 0.737 0.316) 1.507 15.879 ( 9.857 5.691 5.327) 12.566 17.110 ( 5.327 3.076 -6.557) 8.991 18.929 ( 0.857 0.495 0.004) 0.990 19.253 ( 3.082 1.780 -1.773) 3.977 39.154 ( 0.949 0.548 -0.754) 1.331 63.319 ( -34.623 -19.989 12.288) 41.825 ======================= Grid point 547 (87/162) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 13.345 7.705 0.642) 15.423 2.669 ( 12.551 7.246 6.762) 15.992 3.582 ( 10.458 6.038 -0.057) 12.075 3.799 ( 8.457 4.883 -18.650) 21.053 5.173 ( 12.062 6.964 2.201) 14.101 5.271 ( 20.431 11.796 8.314) 25.013 6.020 ( 3.170 1.830 -0.494) 3.694 6.511 ( 4.438 2.562 -5.552) 7.556 6.905 ( 2.927 1.690 0.325) 3.395 6.939 ( -11.493 -6.636 2.257) 13.462 8.226 ( 5.088 2.938 7.092) 9.209 11.622 ( -17.466 -10.084 1.602) 20.232 11.968 ( -12.869 -7.430 0.140) 14.860 12.851 ( -8.803 -5.083 -2.472) 10.461 14.747 ( 2.130 1.229 0.240) 2.471 16.057 ( 6.217 3.589 4.373) 8.405 17.195 ( 2.284 1.319 -4.766) 5.447 18.948 ( 0.798 0.461 -0.033) 0.922 19.313 ( 2.255 1.302 -0.638) 2.681 39.181 ( 1.284 0.741 -0.080) 1.485 62.638 ( -25.662 -14.816 5.794) 30.193 ======================= Grid point 548 (88/162) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 9.318 5.380 -0.634) 10.779 2.930 ( 10.225 5.904 -1.092) 11.858 3.798 ( 8.371 4.833 0.410) 9.675 3.879 ( -0.154 -0.089 -8.945) 8.947 5.440 ( 10.562 6.098 2.018) 12.362 5.692 ( 16.499 9.526 6.588) 20.159 6.089 ( 2.849 1.645 -0.554) 3.336 6.588 ( 2.272 1.312 -3.386) 4.283 6.805 ( -0.627 -0.362 0.823) 1.097 6.958 ( 1.775 1.025 0.274) 2.068 8.262 ( -1.782 -1.029 5.366) 5.747 11.325 ( -8.776 -5.067 -0.891) 10.173 11.693 ( -11.071 -6.392 0.473) 12.792 12.653 ( -8.502 -4.909 0.117) 9.818 14.799 ( 2.256 1.302 -0.078) 2.606 16.171 ( 4.109 2.372 3.533) 5.916 17.221 ( 0.211 0.122 -3.893) 3.901 18.964 ( 0.611 0.353 -0.065) 0.708 19.355 ( 1.476 0.852 0.154) 1.711 39.208 ( 1.057 0.610 0.589) 1.355 62.158 ( -16.856 -9.732 1.870) 19.554 ======================= Grid point 549 (89/162) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( 4.637 2.677 -1.413) 5.538 3.112 ( 5.257 3.035 -7.400) 9.571 3.844 ( -1.813 -1.046 -0.136) 2.097 3.949 ( 4.750 2.742 0.624) 5.520 5.624 ( 5.585 3.224 1.808) 6.697 6.005 ( 10.987 6.343 5.621) 13.876 6.143 ( 1.790 1.034 -0.611) 2.156 6.612 ( -0.148 -0.085 -2.750) 2.756 6.877 ( 6.001 3.465 1.000) 7.001 6.985 ( 0.673 0.388 0.251) 0.816 8.159 ( -6.854 -3.957 2.286) 8.238 11.218 ( -1.043 -0.602 -1.652) 2.044 11.489 ( -6.491 -3.747 0.852) 7.543 12.479 ( -6.510 -3.758 2.021) 7.783 14.843 ( 1.491 0.861 -0.434) 1.775 16.247 ( 2.641 1.525 3.118) 4.361 17.212 ( -0.868 -0.501 -3.730) 3.863 18.975 ( 0.325 0.188 -0.083) 0.385 19.379 ( 0.660 0.381 0.611) 0.977 39.227 ( 0.577 0.333 1.004) 1.205 61.874 ( -8.361 -4.827 -0.031) 9.654 ======================= Grid point 550 (90/162) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( -0.342 -0.197 -1.526) 1.576 3.144 ( -2.554 -1.475 -8.965) 9.438 3.836 ( 1.281 0.740 2.727) 3.102 4.006 ( 0.240 0.139 0.580) 0.643 5.689 ( 0.096 0.055 1.292) 1.296 6.167 ( 0.235 0.135 -0.736) 0.784 6.169 ( 2.730 1.576 5.713) 6.525 6.590 ( -1.286 -0.743 -4.481) 4.721 6.988 ( -0.404 -0.233 0.411) 0.622 7.034 ( 7.172 4.141 1.441) 8.406 7.985 ( -7.591 -4.383 2.104) 9.014 11.256 ( 3.874 2.237 -3.158) 5.476 11.414 ( 0.003 0.002 1.016) 1.016 12.377 ( -2.126 -1.228 3.657) 4.405 14.861 ( 0.100 0.058 -0.628) 0.639 16.293 ( 1.465 0.846 2.602) 3.103 17.184 ( -1.664 -0.961 -3.296) 3.815 18.979 ( -0.008 -0.004 -0.086) 0.086 19.384 ( -0.211 -0.122 0.842) 0.877 39.233 ( 0.031 0.018 1.124) 1.125 61.778 ( -0.086 -0.050 -0.542) 0.551 ======================= Grid point 552 (91/162) ======================= q-point: (-0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( -5.294 -3.057 -0.955) 6.188 3.015 ( -8.253 -4.765 -4.919) 10.724 3.880 ( 1.703 0.983 -0.468) 2.022 3.960 ( -4.249 -2.453 0.288) 4.915 5.627 ( -5.679 -3.279 0.671) 6.591 6.109 ( -7.570 -4.370 3.991) 9.609 6.154 ( -1.327 -0.766 -0.950) 1.803 6.571 ( -0.450 -0.260 -5.903) 5.926 6.967 ( -1.484 -0.857 0.819) 1.899 7.168 ( 3.772 2.178 -3.314) 5.473 7.864 ( -2.132 -1.231 9.620) 9.930 11.373 ( 6.268 3.619 -5.814) 9.284 11.490 ( 6.590 3.805 0.824) 7.654 12.397 ( 3.950 2.281 4.667) 6.526 14.846 ( -1.383 -0.798 -0.546) 1.687 16.315 ( 0.591 0.341 1.427) 1.582 17.133 ( -3.017 -1.742 -1.732) 3.891 18.975 ( -0.332 -0.191 -0.075) 0.390 19.370 ( -1.095 -0.632 0.907) 1.556 39.228 ( -0.531 -0.307 0.967) 1.145 61.870 ( 8.222 4.747 0.076) 9.494 ======================= Grid point 553 (92/162) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( -9.915 -5.724 0.233) 11.451 2.793 ( -10.995 -6.348 0.807) 12.722 3.821 ( -7.897 -4.560 -0.245) 9.122 3.871 ( -3.271 -1.888 -5.224) 6.447 5.433 ( -11.257 -6.499 0.399) 13.004 5.864 ( -13.386 -7.728 2.390) 15.641 6.110 ( -2.382 -1.375 -1.235) 3.015 6.569 ( 0.393 0.227 -7.605) 7.619 6.921 ( -2.551 -1.473 1.407) 3.264 7.188 ( -1.121 -0.647 -9.005) 9.098 7.899 ( 4.216 2.434 17.927) 18.576 11.543 ( 9.145 5.280 -6.847) 12.585 11.698 ( 11.414 6.590 0.306) 13.184 12.549 ( 9.171 5.295 3.454) 11.139 14.802 ( -2.404 -1.388 -0.185) 2.782 16.323 ( 0.124 0.072 -0.664) 0.679 17.038 ( -5.649 -3.262 1.224) 6.637 18.964 ( -0.596 -0.344 -0.059) 0.691 19.336 ( -1.891 -1.092 0.758) 2.312 39.210 ( -1.046 -0.604 0.532) 1.320 62.152 ( 16.803 9.701 2.045) 19.509 ======================= Grid point 554 (93/162) ======================= q-point: (-0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -13.952 -8.055 1.866) 16.218 2.531 ( -11.978 -6.915 8.024) 15.990 3.614 ( -10.124 -5.845 -0.939) 11.728 3.703 ( -11.966 -6.909 -10.059) 17.091 5.129 ( -15.595 -9.004 1.182) 18.046 5.531 ( -15.378 -8.879 0.012) 17.757 6.052 ( -2.702 -1.560 -1.530) 3.475 6.570 ( -1.366 -0.789 -9.442) 9.573 6.852 ( -3.546 -2.048 1.969) 4.544 7.201 ( 4.462 2.576 -5.920) 7.848 7.983 ( 1.793 1.035 16.257) 16.388 11.806 ( 14.423 8.327 -3.567) 17.032 11.985 ( 13.486 7.786 -0.349) 15.576 12.793 ( 12.091 6.981 -0.842) 13.987 14.744 ( -2.597 -1.500 0.340) 3.019 16.322 ( -0.247 -0.142 -4.259) 4.269 16.865 ( -9.821 -5.670 5.770) 12.724 18.948 ( -0.767 -0.443 -0.043) 0.886 19.286 ( -2.499 -1.443 0.251) 2.896 39.182 ( -1.304 -0.753 -0.134) 1.512 62.632 ( 25.706 14.842 5.973) 30.278 ======================= Grid point 555 (94/162) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -17.264 -9.968 3.650) 20.266 2.265 ( -11.241 -6.490 17.206) 21.553 3.328 ( -20.938 -12.089 -12.555) 27.243 3.377 ( -10.559 -6.096 -1.610) 12.298 4.720 ( -20.848 -12.037 4.964) 24.580 5.213 ( -11.812 -6.820 -7.896) 15.760 5.993 ( -2.434 -1.405 -1.721) 3.296 6.478 ( -6.463 -3.731 -10.393) 12.795 6.763 ( -4.254 -2.456 2.251) 5.403 7.440 ( 16.212 9.360 1.873) 18.813 7.940 ( -5.732 -3.310 8.808) 11.018 12.199 ( 19.992 11.543 4.084) 23.444 12.287 ( 12.786 7.382 -0.858) 14.789 13.086 ( 13.885 8.016 -7.558) 17.725 14.692 ( -1.911 -1.103 0.806) 2.349 16.289 ( -4.401 -2.541 -13.168) 14.115 16.602 ( -11.990 -6.922 14.927) 20.359 18.930 ( -0.824 -0.476 -0.028) 0.952 19.224 ( -2.955 -1.706 -0.720) 3.487 39.155 ( -0.979 -0.565 -0.790) 1.379 63.315 ( 34.726 20.049 12.414) 41.976 ======================= Grid point 556 (95/162) ======================= q-point: (-0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -19.709 -11.379 5.237) 23.352 2.026 ( -10.343 -5.972 25.674) 28.316 2.789 ( -25.476 -14.709 -9.821) 31.013 3.150 ( -9.217 -5.321 -2.044) 10.838 4.193 ( -25.194 -14.546 9.264) 30.531 5.015 ( -5.836 -3.369 -19.036) 20.194 5.944 ( -1.913 -1.104 -1.690) 2.781 6.305 ( -8.354 -4.823 -10.115) 13.978 6.665 ( -4.298 -2.481 2.087) 5.383 7.635 ( -12.534 -7.237 6.621) 15.916 7.985 ( 22.751 13.135 4.172) 26.600 12.547 ( 9.998 5.772 -0.952) 11.584 12.662 ( 19.177 11.072 11.461) 24.934 13.440 ( 18.208 10.512 -12.945) 24.690 14.662 ( -0.669 -0.386 0.960) 1.232 15.969 ( -23.627 -13.641 -12.245) 29.904 16.470 ( 0.017 0.010 12.736) 12.736 18.912 ( -0.764 -0.441 -0.012) 0.882 19.151 ( -3.567 -2.059 -1.998) 4.578 39.144 ( 0.147 0.085 -0.975) 0.990 64.198 ( 43.272 24.983 20.469) 53.996 ======================= Grid point 557 (96/162) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -20.742 -11.976 6.399) 24.791 1.696 ( -22.765 -13.143 15.681) 30.608 2.317 ( -11.697 -6.753 12.099) 18.133 2.969 ( -6.668 -3.850 -2.095) 7.979 3.613 ( -25.401 -14.665 11.199) 31.396 4.934 ( -1.748 -1.009 -28.186) 28.259 5.906 ( -1.408 -0.813 -1.392) 2.141 6.116 ( -8.183 -4.725 -9.039) 13.076 6.576 ( -3.381 -1.952 1.501) 4.183 7.215 ( -21.884 -12.635 0.189) 25.270 8.627 ( 31.733 18.321 11.583) 38.430 12.731 ( 6.234 3.599 -0.553) 7.220 12.978 ( 7.585 4.379 7.177) 11.323 13.930 ( 24.245 13.998 -7.166) 28.898 14.661 ( 0.463 0.267 0.698) 0.879 15.322 ( -31.881 -18.406 -8.141) 37.702 16.527 ( 4.516 2.607 6.489) 8.325 18.897 ( -0.595 -0.344 0.008) 0.687 19.059 ( -4.643 -2.681 -2.818) 6.057 39.166 ( 1.779 1.027 -0.419) 2.096 65.250 ( 48.783 28.165 24.401) 61.388 ======================= Grid point 558 (97/162) ======================= q-point: (-0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -17.485 -10.095 7.347) 21.485 1.020 ( -33.523 -19.355 3.350) 38.854 2.268 ( 4.503 2.600 35.947) 36.321 2.852 ( -3.676 -2.122 -1.802) 4.611 3.083 ( -20.402 -11.779 9.121) 25.262 4.919 ( 0.097 0.056 -33.694) 33.694 5.879 ( -0.995 -0.574 -0.920) 1.471 5.945 ( -6.631 -3.828 -5.123) 9.212 6.519 ( -1.553 -0.897 0.720) 1.933 6.736 ( -17.997 -10.390 -0.242) 20.782 9.351 ( 29.729 17.164 10.708) 35.960 12.829 ( 2.540 1.467 0.122) 2.936 12.985 ( -6.506 -3.756 0.046) 7.513 14.421 ( 13.757 7.943 1.187) 15.929 14.669 ( -19.049 -10.998 -4.912) 22.538 14.677 ( 0.869 0.502 0.185) 1.020 16.653 ( 5.728 3.307 2.523) 7.079 18.886 ( -0.338 -0.195 0.032) 0.391 18.946 ( -4.826 -2.786 -1.697) 5.825 39.217 ( 2.373 1.370 0.152) 2.744 66.298 ( 39.859 23.013 13.419) 47.941 ======================= Grid point 560 (98/162) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 16.836 19.227 4.996) 26.040 1.510 ( 14.215 29.443 9.015) 33.915 2.286 ( 5.453 4.913 21.749) 22.954 2.922 ( 2.327 7.076 -1.681) 7.636 3.456 ( 13.839 24.117 11.233) 29.989 4.912 ( -0.988 0.623 -29.970) 29.993 5.880 ( -0.802 1.909 -0.661) 2.174 6.063 ( 3.868 7.207 -8.122) 11.527 6.584 ( 4.057 2.659 0.566) 4.883 7.069 ( 12.033 22.792 -0.202) 25.775 8.814 ( -19.754 -32.854 12.599) 40.353 12.744 ( -4.735 -4.543 0.283) 6.568 13.053 ( 1.782 -3.827 4.182) 5.943 14.016 ( -21.141 -24.917 -2.795) 32.796 14.645 ( 0.577 -1.290 -0.176) 1.424 15.083 ( 11.238 31.722 -3.053) 33.792 16.657 ( 7.566 -4.371 0.273) 8.742 18.893 ( 0.268 0.606 0.039) 0.663 19.032 ( 3.170 4.956 -2.936) 6.575 39.178 ( -1.249 -2.151 -0.211) 2.496 65.545 ( -28.073 -48.636 23.248) 60.779 ======================= Grid point 561 (99/162) ======================= q-point: ( 0.12 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 15.462 19.315 3.806) 25.033 1.946 ( 12.262 12.485 21.666) 27.850 2.628 ( 20.526 18.050 -3.698) 27.582 3.071 ( 5.272 9.927 -1.513) 11.341 3.975 ( 19.887 21.872 11.390) 31.680 4.906 ( -0.941 2.106 -22.134) 22.254 5.897 ( 0.338 2.351 -0.469) 2.420 6.204 ( 4.682 6.560 -8.432) 11.664 6.690 ( 4.330 3.870 0.471) 5.827 7.509 ( 15.276 16.540 2.033) 22.607 8.146 ( -23.666 -25.318 9.831) 36.024 12.585 ( -7.525 -7.166 0.278) 10.395 12.890 ( -11.913 -16.552 15.124) 25.389 13.424 ( -19.107 -14.848 -12.419) 27.199 14.651 ( 2.048 -2.273 -0.071) 3.061 15.552 ( 9.004 25.516 2.075) 27.137 16.802 ( 11.811 -1.809 -5.021) 12.961 18.907 ( 0.499 0.844 0.036) 0.981 19.132 ( 3.607 3.306 -3.035) 5.758 39.147 ( -0.561 -0.666 -0.848) 1.215 64.556 ( -34.600 -39.964 22.852) 57.589 ======================= Grid point 562 (100/162) ======================= q-point: ( 0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 12.748 19.131 2.983) 23.182 2.242 ( 11.860 8.901 18.855) 23.987 3.182 ( 20.565 13.259 -12.953) 27.686 3.303 ( 10.257 14.432 -4.623) 18.299 4.528 ( 21.394 18.501 10.747) 30.257 4.940 ( 1.664 4.670 -10.913) 11.986 5.937 ( 1.475 2.783 -0.472) 3.185 6.345 ( 4.771 5.645 -7.541) 10.559 6.799 ( 3.515 4.488 0.612) 5.734 7.530 ( -20.427 -18.369 6.467) 28.222 7.895 ( 12.229 9.534 4.346) 16.104 12.299 ( -16.566 -18.450 5.182) 25.332 12.425 ( -16.499 -10.156 5.285) 20.082 13.118 ( -7.968 -8.091 -9.039) 14.514 14.673 ( 2.534 -0.887 0.186) 2.691 15.871 ( 4.327 17.344 4.886) 18.531 16.982 ( 10.541 -1.675 -6.322) 12.405 18.925 ( 0.582 1.073 0.018) 1.221 19.216 ( 3.219 2.050 -2.140) 4.376 39.146 ( 0.508 0.373 -0.940) 1.132 63.644 ( -31.699 -30.454 15.502) 46.611 ======================= Grid point 563 (101/162) ======================= q-point: ( 0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 9.697 18.142 1.816) 20.651 2.533 ( 12.272 8.511 10.710) 18.378 3.492 ( 9.315 8.677 -2.505) 12.975 3.697 ( 13.116 12.064 -18.213) 25.482 5.042 ( 18.958 14.211 10.081) 25.749 5.078 ( 8.827 7.785 -1.298) 11.841 5.998 ( 2.233 3.066 -0.504) 3.827 6.470 ( 4.090 4.158 -6.343) 8.617 6.886 ( 1.553 3.105 0.977) 3.606 7.086 ( -13.900 -9.619 2.139) 17.038 8.138 ( 8.306 3.389 7.240) 11.528 11.795 ( -17.809 -16.242 2.854) 24.271 12.117 ( -13.027 -7.532 0.315) 15.051 12.917 ( -6.922 -8.321 -3.760) 11.458 14.720 ( 2.770 1.215 0.308) 3.040 16.058 ( 1.796 11.375 4.511) 12.368 17.110 ( 7.022 -2.684 -4.960) 9.006 18.946 ( 0.502 1.256 -0.009) 1.353 19.282 ( 2.679 1.161 -1.024) 3.094 39.167 ( 1.129 0.683 -0.428) 1.387 62.899 ( -25.696 -22.092 8.260) 34.879 ======================= Grid point 564 (102/162) ======================= q-point: ( 0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 5.869 16.389 0.592) 17.419 2.812 ( 11.100 7.350 2.805) 13.605 3.708 ( 7.531 5.365 -1.850) 9.430 3.920 ( 2.074 9.001 -12.077) 15.204 5.318 ( 10.922 7.395 2.153) 13.364 5.491 ( 17.956 10.137 7.454) 21.925 6.068 ( 2.355 2.990 -0.450) 3.833 6.559 ( 2.771 1.968 -4.118) 5.339 6.815 ( -3.919 -4.111 0.739) 5.728 6.989 ( -0.442 5.429 0.017) 5.447 8.238 ( 2.612 -1.931 6.857) 7.587 11.421 ( -10.950 -9.771 -0.520) 14.685 11.827 ( -12.318 -7.169 0.224) 14.254 12.716 ( -6.862 -8.655 -0.653) 11.065 14.786 ( 2.294 3.212 0.147) 3.950 16.169 ( 0.997 7.094 3.496) 7.972 17.171 ( 3.912 -3.453 -3.802) 6.456 18.966 ( 0.268 1.359 -0.036) 1.386 19.330 ( 2.100 0.453 -0.131) 2.152 39.193 ( 1.221 0.461 0.252) 1.329 62.343 ( -18.617 -14.819 3.388) 24.035 ======================= Grid point 565 (103/162) ======================= q-point: ( 0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 1.370 13.906 -0.269) 13.976 3.039 ( 7.876 5.266 -3.941) 10.261 3.821 ( 2.535 -0.481 -1.284) 2.882 4.008 ( -1.789 11.231 -2.929) 11.744 5.543 ( 8.101 4.206 1.847) 9.313 5.845 ( 14.317 5.759 5.631) 16.427 6.132 ( 1.817 2.606 -0.261) 3.187 6.601 ( 1.199 -0.301 -1.417) 1.880 6.800 ( 3.374 0.594 -0.771) 3.512 7.038 ( -0.819 6.497 0.084) 6.549 8.192 ( -3.018 -6.093 3.815) 7.797 11.235 ( -3.448 -3.795 -1.417) 5.320 11.579 ( -9.110 -5.201 0.526) 10.504 12.523 ( -5.697 -8.281 1.394) 10.148 14.853 ( 0.868 4.458 -0.198) 4.546 16.239 ( 0.965 4.012 2.963) 5.080 17.183 ( 1.929 -3.689 -3.539) 5.464 18.981 ( -0.079 1.358 -0.056) 1.361 19.362 ( 1.455 -0.165 0.432) 1.527 39.214 ( 0.982 0.019 0.761) 1.242 61.976 ( -11.184 -8.526 0.751) 14.083 ======================= Grid point 566 (104/162) ======================= q-point: ( 0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( -3.401 11.035 -0.553) 11.561 3.159 ( 1.246 2.161 -8.262) 8.630 3.826 ( 0.176 -0.285 2.308) 2.332 4.074 ( -2.946 9.168 -0.408) 9.638 5.664 ( 3.246 0.770 1.537) 3.673 6.069 ( 7.818 0.089 4.384) 8.964 6.183 ( 1.349 2.838 0.831) 3.250 6.595 ( -0.517 -1.675 -2.903) 3.391 6.893 ( 5.526 0.269 0.396) 5.547 7.096 ( -0.756 8.740 0.827) 8.812 8.038 ( -5.943 -8.293 1.204) 10.274 11.214 ( 2.330 0.312 -1.984) 3.076 11.435 ( -3.444 -1.855 0.765) 3.986 12.378 ( -2.375 -6.541 2.994) 7.576 14.896 ( -1.182 4.544 -0.505) 4.723 16.285 ( 0.960 2.167 2.656) 3.560 17.169 ( 0.710 -3.788 -3.469) 5.185 18.989 ( -0.477 1.245 -0.064) 1.335 19.376 ( 0.705 -0.708 0.738) 1.242 39.226 ( 0.592 -0.399 0.999) 1.228 61.795 ( -3.576 -3.143 -0.311) 4.771 ======================= Grid point 567 (105/162) ======================= q-point: (-0.50 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( -8.241 8.415 -0.176) 11.780 3.114 ( -6.900 -0.892 -7.158) 9.982 3.846 ( 2.011 -0.058 1.659) 2.608 4.073 ( -6.331 6.433 -0.233) 9.029 5.666 ( -2.176 -2.378 0.959) 3.363 6.107 ( 0.161 -4.782 2.640) 5.465 6.206 ( -2.224 0.746 1.710) 2.903 6.570 ( -0.206 -1.288 -4.879) 5.051 6.957 ( 1.950 -0.472 0.217) 2.018 7.182 ( 0.186 7.983 0.091) 7.986 7.873 ( -3.249 -6.608 4.388) 8.572 11.294 ( 5.460 1.460 -4.094) 6.979 11.435 ( 3.361 2.055 0.751) 4.010 12.334 ( 3.154 -3.003 4.359) 6.162 14.898 ( -3.150 3.460 -0.582) 4.715 16.316 ( 0.590 1.712 1.902) 2.626 17.132 ( -0.481 -4.231 -2.582) 4.980 18.989 ( -0.852 1.036 -0.061) 1.342 19.372 ( -0.150 -1.143 0.870) 1.445 39.227 ( 0.105 -0.688 0.980) 1.202 61.793 ( 4.351 1.456 -0.260) 4.596 ======================= Grid point 568 (106/162) ======================= q-point: (-0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -13.435 6.736 0.716) 15.046 2.932 ( -11.423 -3.348 -2.572) 12.178 3.855 ( -0.596 -2.993 -1.722) 3.504 3.991 ( -9.305 4.611 -1.222) 10.456 5.542 ( -8.025 -5.034 0.485) 9.486 5.970 ( -8.342 -8.828 2.913) 12.491 6.152 ( -3.352 -0.094 -0.659) 3.417 6.562 ( 0.310 -0.555 -6.224) 6.256 6.958 ( -1.595 0.553 0.484) 1.756 7.210 ( -2.395 0.652 -6.881) 7.316 7.845 ( 3.785 -0.012 14.567) 15.051 11.420 ( 8.269 1.007 -6.434) 10.526 11.582 ( 9.267 5.339 0.485) 10.705 12.428 ( 8.797 1.097 4.436) 9.913 14.859 ( -4.326 1.605 -0.368) 4.629 16.341 ( -0.158 2.660 0.290) 2.680 17.063 ( -2.450 -5.357 -0.333) 5.900 18.981 ( -1.138 0.762 -0.051) 1.371 19.349 ( -1.051 -1.416 0.835) 1.951 39.216 ( -0.472 -0.840 0.715) 1.200 61.972 ( 12.859 5.417 0.885) 13.982 ======================= Grid point 569 (107/162) ======================= q-point: (-0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( -18.965 4.542 1.285) 19.543 2.686 ( -12.518 -4.263 4.127) 13.853 3.741 ( -8.094 -4.386 -3.090) 9.710 3.847 ( -11.364 0.087 -5.429) 12.595 5.302 ( -13.409 -6.442 0.565) 14.887 5.685 ( -13.426 -10.191 1.913) 16.964 6.092 ( -3.331 -0.626 -1.256) 3.615 6.570 ( 0.609 -0.268 -7.908) 7.936 6.919 ( -4.088 1.376 1.372) 4.527 7.158 ( -0.021 -2.686 -8.064) 8.499 7.946 ( 4.543 2.422 17.455) 18.199 11.612 ( 13.399 1.627 -5.816) 14.697 11.835 ( 12.871 7.100 0.055) 14.700 12.636 ( 12.376 3.505 1.831) 12.992 14.790 ( -4.301 -0.366 0.052) 4.317 16.365 ( -1.245 4.706 -2.449) 5.449 16.934 ( -5.829 -7.263 3.358) 9.900 18.966 ( -1.296 0.469 -0.040) 1.379 19.309 ( -1.891 -1.469 0.527) 2.452 39.195 ( -1.006 -0.851 0.199) 1.333 62.337 ( 22.106 8.781 3.553) 24.050 ======================= Grid point 570 (108/162) ======================= q-point: (-0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -21.997 1.221 2.738) 22.200 2.430 ( -13.488 -2.920 11.984) 18.277 3.515 ( -12.904 -6.541 -6.806) 15.988 3.584 ( -17.186 -2.581 -6.722) 18.634 4.965 ( -18.764 -7.237 2.740) 20.297 5.350 ( -13.483 -9.259 -2.352) 16.525 6.029 ( -3.180 -0.887 -1.520) 3.635 6.537 ( -3.856 -2.418 -9.567) 10.595 6.847 ( -5.867 1.302 1.975) 6.326 7.243 ( 12.283 1.439 -2.447) 12.607 7.989 ( -1.765 -0.136 12.831) 12.953 11.921 ( 20.261 3.460 -0.976) 20.577 12.136 ( 13.823 7.257 -0.098) 15.613 12.899 ( 14.280 3.654 -3.374) 15.121 14.714 ( -3.102 -1.778 0.480) 3.608 16.383 ( -3.717 6.307 -8.239) 11.022 16.718 ( -10.021 -8.786 9.812) 16.550 18.947 ( -1.311 0.202 -0.028) 1.327 19.257 ( -2.609 -1.287 -0.197) 2.915 39.168 ( -1.172 -0.672 -0.468) 1.430 62.894 ( 32.019 11.323 8.396) 34.985 ======================= Grid point 571 (109/162) ======================= q-point: (-0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -24.268 -0.107 4.346) 24.654 2.181 ( -12.763 -2.244 20.816) 24.520 3.107 ( -24.551 -9.160 -12.809) 29.168 3.310 ( -13.446 -1.255 -1.970) 13.648 4.514 ( -25.194 -8.261 7.553) 27.569 5.088 ( -8.197 -5.807 -12.327) 15.902 5.970 ( -2.589 -1.033 -1.547) 3.188 6.402 ( -7.742 -3.736 -9.839) 13.065 6.752 ( -6.407 0.973 2.021) 6.788 7.581 ( 20.658 4.556 6.312) 22.076 7.876 ( -7.725 -2.820 4.189) 9.228 12.336 ( 21.630 3.265 3.458) 22.147 12.443 ( 15.534 7.455 3.733) 17.630 13.189 ( 16.892 2.011 -10.016) 19.740 14.657 ( -1.200 -2.196 0.663) 2.589 16.236 ( -18.227 -6.510 -11.118) 22.321 16.537 ( -4.225 4.158 12.170) 13.537 18.926 ( -1.191 0.004 -0.014) 1.192 19.196 ( -3.348 -0.961 -1.355) 3.738 39.147 ( -0.593 -0.286 -0.961) 1.165 63.641 ( 42.288 12.338 15.574) 46.723 ======================= Grid point 572 (110/162) ======================= q-point: (-0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -25.941 0.436 5.222) 26.465 1.938 ( -14.858 -2.934 24.393) 28.712 2.584 ( -25.791 -4.745 -4.964) 26.690 3.091 ( -10.734 -1.459 -2.056) 11.027 3.977 ( -28.662 -6.446 10.751) 31.283 4.954 ( -3.054 -2.870 -22.547) 22.934 5.921 ( -1.873 -1.299 -1.254) 2.601 6.225 ( -8.727 -2.916 -9.398) 13.153 6.656 ( -5.889 1.211 1.502) 6.197 7.505 ( -20.359 -4.281 2.835) 20.997 8.176 ( 32.440 4.794 8.400) 33.852 12.609 ( 10.526 0.748 -0.377) 10.559 12.835 ( 17.252 6.454 12.151) 22.067 13.541 ( 25.316 -0.943 -11.908) 27.993 14.634 ( 0.555 -1.432 0.421) 1.592 15.724 ( -29.524 -11.277 -4.761) 31.961 16.573 ( -1.660 10.194 3.717) 10.976 18.908 ( -0.962 -0.094 0.008) 0.967 19.123 ( -4.476 -0.585 -2.594) 5.207 39.147 ( 0.850 0.131 -0.855) 1.212 64.556 ( 51.946 10.045 22.868) 57.639 ======================= Grid point 577 (111/162) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 14.426 21.496 4.287) 26.240 2.170 ( 8.129 11.558 20.855) 25.192 3.030 ( 14.880 21.063 -13.310) 29.021 3.300 ( 7.319 13.294 -2.305) 15.350 4.429 ( 13.988 23.679 9.746) 29.178 4.990 ( -0.706 6.835 -13.588) 15.226 5.950 ( 0.621 3.024 -0.979) 3.238 6.347 ( 2.670 7.730 -8.698) 11.939 6.780 ( 4.570 5.160 1.424) 7.039 7.619 ( -11.943 -19.368 7.614) 23.994 7.841 ( 4.507 8.428 2.907) 9.990 12.356 ( -11.697 -18.233 3.111) 21.885 12.525 ( -9.616 -16.396 7.106) 20.292 13.173 ( -9.894 -11.820 -10.397) 18.593 14.634 ( 1.080 0.809 0.206) 1.365 16.040 ( 0.593 23.147 1.539) 23.205 16.741 ( 13.272 -3.961 -1.943) 13.986 18.927 ( 0.647 1.192 0.011) 1.356 19.192 ( 2.259 2.760 -1.933) 4.057 39.144 ( 0.177 0.344 -0.998) 1.070 63.767 ( -22.626 -39.316 16.733) 48.349 ======================= Grid point 578 (112/162) ======================= q-point: ( 0.19 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 11.225 20.974 3.742) 24.081 2.441 ( 9.743 12.456 13.100) 20.535 3.410 ( 10.756 10.329 -10.177) 18.054 3.621 ( 12.325 16.892 -9.285) 22.879 4.891 ( 15.953 17.817 8.242) 25.296 5.078 ( 1.975 9.513 -3.547) 10.343 6.001 ( 1.477 3.567 -0.750) 3.933 6.460 ( 2.665 5.609 -7.482) 9.723 6.897 ( 2.597 5.119 1.635) 5.969 7.201 ( -12.974 -14.114 1.553) 19.234 8.038 ( 7.262 4.485 7.802) 11.564 11.904 ( -15.811 -19.653 2.347) 25.333 12.237 ( -10.432 -10.433 0.840) 14.778 12.935 ( -6.547 -10.574 -4.535) 13.238 14.685 ( 2.928 2.373 0.284) 3.779 16.209 ( -2.783 16.285 3.375) 16.863 16.911 ( 11.425 -5.105 -3.330) 12.949 18.952 ( 0.641 1.570 0.010) 1.696 19.251 ( 2.260 1.540 -1.063) 2.934 39.158 ( 0.704 0.758 -0.646) 1.220 63.054 ( -21.536 -28.979 9.853) 37.425 ======================= Grid point 579 (113/162) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 8.988 15.682 2.807) 18.292 2.732 ( 7.152 16.740 5.947) 19.150 3.635 ( 7.503 5.283 -5.832) 10.872 3.960 ( 7.652 15.044 -11.410) 20.373 5.243 ( 6.945 8.933 1.059) 11.365 5.309 ( 15.228 12.283 7.893) 21.096 6.066 ( 1.874 3.648 -0.412) 4.122 6.539 ( 1.938 2.324 -4.939) 5.792 6.870 ( -6.643 -3.121 0.188) 7.342 7.042 ( 0.380 3.919 -0.590) 3.982 8.152 ( 4.591 -1.982 8.625) 9.970 11.503 ( -11.834 -12.980 -0.952) 17.591 11.953 ( -11.412 -9.275 -0.056) 14.706 12.724 ( -5.921 -11.214 -0.789) 12.706 14.775 ( 3.483 4.610 0.318) 5.787 16.283 ( -3.744 10.854 2.681) 11.790 17.021 ( 8.063 -5.960 -2.781) 10.405 18.978 ( 0.383 1.937 0.007) 1.974 19.298 ( 2.056 0.481 -0.277) 2.129 39.179 ( 0.940 0.508 -0.071) 1.071 62.482 ( -17.467 -19.925 4.729) 26.916 ======================= Grid point 580 (114/162) ======================= q-point: ( 0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( 6.665 10.840 -0.830) 12.752 2.987 ( 2.483 17.974 2.745) 18.351 3.770 ( 4.409 1.671 -2.767) 5.466 4.167 ( -0.238 15.297 -6.842) 16.759 5.448 ( 7.977 5.718 1.953) 10.007 5.654 ( 14.434 6.275 5.869) 16.797 6.131 ( 1.713 3.209 0.132) 3.640 6.571 ( 1.326 -0.967 -0.183) 1.651 6.798 ( -1.284 2.580 -3.507) 4.540 7.107 ( 0.606 6.216 -0.431) 6.260 8.150 ( 0.180 -6.942 6.106) 9.247 11.262 ( -5.534 -5.963 -1.804) 8.333 11.685 ( -10.081 -7.363 -0.038) 12.484 12.516 ( -5.216 -11.634 1.383) 12.825 14.883 ( 2.370 6.646 0.131) 7.057 16.308 ( -3.112 6.574 2.095) 7.569 17.073 ( 5.289 -6.174 -2.698) 8.565 19.001 ( -0.081 2.203 0.004) 2.205 19.330 ( 1.752 -0.441 0.277) 1.827 39.197 ( 0.928 -0.063 0.413) 1.017 62.074 ( -12.053 -12.287 1.714) 17.297 ======================= Grid point 581 (115/162) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.098 ( -0.836 10.296 -2.053) 10.532 3.169 ( 1.284 12.727 -1.078) 12.837 3.824 ( 0.647 1.138 0.944) 1.614 4.267 ( -4.960 14.774 -3.467) 15.965 5.601 ( 5.314 1.717 1.574) 5.802 5.910 ( 11.155 0.757 4.467) 12.040 6.185 ( 1.420 2.683 0.964) 3.185 6.572 ( 0.735 -2.574 0.205) 2.684 6.847 ( 2.179 4.277 -2.519) 5.421 7.185 ( 0.556 7.977 0.105) 7.997 8.028 ( -3.968 -10.421 1.976) 11.325 11.191 ( 0.190 -0.399 -1.307) 1.380 11.487 ( -5.961 -4.238 0.162) 7.316 12.333 ( -2.742 -11.034 2.734) 11.694 14.973 ( -0.325 7.543 -0.195) 7.553 16.316 ( -1.617 3.783 1.996) 4.573 17.085 ( 3.357 -6.159 -3.043) 7.646 19.017 ( -0.659 2.283 0.004) 2.376 19.349 ( 1.336 -1.176 0.604) 1.880 39.208 ( 0.793 -0.608 0.677) 1.207 61.832 ( -5.965 -6.110 0.298) 8.544 ======================= Grid point 582 (116/162) ======================= q-point: ( 0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( -5.621 5.818 -1.584) 8.244 3.262 ( -5.302 12.020 -3.483) 13.591 3.830 ( -0.533 0.693 2.845) 2.976 4.291 ( -8.035 12.531 -2.195) 15.046 5.656 ( 0.972 -1.480 1.186) 2.132 6.025 ( 4.373 -4.431 3.237) 7.017 6.228 ( 0.474 1.469 2.021) 2.543 6.550 ( 0.317 -2.764 -2.581) 3.795 6.927 ( 2.283 3.398 -0.874) 4.186 7.278 ( -0.305 9.182 1.517) 9.311 7.844 ( -3.751 -10.993 0.510) 11.627 11.233 ( 3.154 1.595 -1.955) 4.039 11.414 ( 0.214 -0.411 0.200) 0.505 12.231 ( 2.461 -8.220 3.905) 9.428 15.010 ( -3.646 6.658 -0.420) 7.602 16.333 ( -0.159 2.981 1.706) 3.438 17.068 ( 1.862 -6.372 -2.856) 7.227 19.023 ( -1.223 2.121 0.004) 2.448 19.353 ( 0.757 -1.639 0.768) 1.961 39.212 ( 0.563 -0.926 0.745) 1.315 61.751 ( 0.702 -1.353 -0.073) 1.526 ======================= Grid point 584 (117/162) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( -8.512 1.298 -0.663) 8.636 3.211 ( -15.286 13.142 -1.774) 20.236 3.822 ( 0.358 -2.544 0.771) 2.682 4.239 ( -11.051 9.942 -2.059) 15.007 5.604 ( -4.183 -3.622 0.714) 5.579 5.977 ( -2.634 -8.380 2.798) 9.220 6.208 ( -3.003 -0.225 0.963) 3.161 6.543 ( 1.082 -1.414 -4.149) 4.515 6.981 ( 0.336 2.833 -1.142) 3.073 7.293 ( -5.597 1.776 -3.388) 6.779 7.765 ( 4.022 -2.801 8.844) 10.111 11.308 ( 4.845 -0.095 -4.419) 6.559 11.487 ( 6.715 3.032 0.167) 7.369 12.270 ( 8.719 -3.244 4.694) 10.420 14.979 ( -6.192 4.179 -0.365) 7.479 16.371 ( 0.529 4.215 0.596) 4.290 17.021 ( 0.125 -7.064 -1.381) 7.198 19.017 ( -1.650 1.729 0.001) 2.390 19.342 ( -0.003 -1.761 0.799) 1.934 39.209 ( 0.171 -0.991 0.651) 1.198 61.830 ( 8.153 2.111 0.370) 8.430 ======================= Grid point 585 (118/162) ======================= q-point: (-0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -11.409 -1.423 1.539) 11.600 3.014 ( -21.794 11.975 1.417) 24.908 3.773 ( -2.188 -5.275 -3.233) 6.563 4.108 ( -14.226 6.780 -3.104) 16.061 5.447 ( -9.613 -4.180 0.480) 10.493 5.778 ( -9.334 -10.437 2.853) 14.289 6.148 ( -3.574 -0.262 -0.391) 3.605 6.551 ( 1.076 -0.595 -5.360) 5.499 6.994 ( -1.963 2.918 -1.208) 3.719 7.166 ( -5.426 -4.865 -6.659) 9.872 7.879 ( 6.557 3.458 15.305) 17.006 11.413 ( 9.256 -1.663 -5.880) 11.092 11.686 ( 11.631 4.970 -0.008) 12.648 12.444 ( 12.605 0.630 3.632) 13.132 14.890 ( -7.029 1.242 -0.083) 7.139 16.433 ( 0.283 6.769 -1.628) 6.968 16.927 ( -2.570 -8.255 1.635) 8.799 19.001 ( -1.867 1.192 -0.003) 2.215 19.319 ( -0.874 -1.525 0.641) 1.871 39.198 ( -0.389 -0.864 0.375) 1.019 62.071 ( 16.592 4.378 1.825) 17.256 ======================= Grid point 586 (119/162) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -15.571 -1.166 4.892) 16.363 2.726 ( -22.879 7.599 4.898) 24.600 3.636 ( -7.859 -5.518 -7.244) 12.029 3.886 ( -17.744 3.270 -5.164) 18.767 5.202 ( -14.941 -3.230 1.295) 15.341 5.481 ( -12.951 -10.109 2.011) 16.552 6.082 ( -3.780 -0.466 -1.008) 3.940 6.558 ( -0.451 -0.915 -7.217) 7.289 6.969 ( -5.325 3.254 1.240) 6.363 7.083 ( 3.976 -4.696 -5.480) 8.240 7.996 ( 2.432 2.813 14.313) 14.788 11.612 ( 16.489 -1.340 -4.054) 17.033 11.959 ( 14.134 4.975 -0.114) 14.984 12.685 ( 13.961 1.669 0.351) 14.065 14.778 ( -6.071 -0.796 0.233) 6.127 16.504 ( -1.295 8.196 -6.114) 10.307 16.768 ( -6.176 -8.332 6.951) 12.485 18.978 ( -1.861 0.637 -0.005) 1.967 19.284 ( -1.744 -0.969 0.170) 2.003 39.180 ( -0.910 -0.607 -0.102) 1.099 62.479 ( 25.973 5.314 4.829) 26.947 ======================= Grid point 587 (120/162) ======================= q-point: (-0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -23.182 2.346 4.886) 23.807 2.421 ( -17.183 1.113 12.954) 21.547 3.394 ( -15.754 -3.539 -11.967) 20.098 3.588 ( -19.104 1.431 -4.738) 19.735 4.866 ( -21.877 -2.297 5.451) 22.663 5.184 ( -10.775 -7.363 -4.091) 13.677 6.013 ( -3.542 -0.723 -1.190) 3.806 6.488 ( -5.678 -2.264 -8.703) 10.635 6.883 ( -6.933 1.734 1.891) 7.393 7.249 ( 17.924 -0.945 0.305) 17.951 7.992 ( -5.404 0.835 9.516) 10.975 11.948 ( 23.775 -0.568 0.916) 23.800 12.244 ( 14.560 3.062 0.683) 14.895 12.937 ( 14.203 0.473 -4.593) 14.935 14.682 ( -3.862 -1.075 0.367) 4.025 16.421 ( -11.787 -8.439 -4.164) 15.082 16.669 ( -3.062 9.378 5.114) 11.112 18.952 ( -1.670 0.194 -0.001) 1.681 19.241 ( -2.577 -0.217 -0.716) 2.684 39.158 ( -1.014 -0.278 -0.661) 1.242 63.052 ( 35.880 4.329 9.904) 37.473 ======================= Grid point 595 (121/162) ======================= q-point: ( 0.19 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( 9.208 12.022 6.101) 16.326 2.808 ( 11.895 22.056 5.749) 25.710 3.579 ( 4.592 6.757 -8.840) 12.036 3.946 ( 11.808 15.985 -7.763) 21.336 5.191 ( 9.800 12.500 2.455) 16.072 5.314 ( 1.043 14.136 3.480) 14.595 6.073 ( 1.604 3.707 -0.622) 4.087 6.541 ( 0.460 2.020 -6.124) 6.465 6.966 ( -5.429 0.585 -0.185) 5.463 7.041 ( 1.494 -0.261 -1.755) 2.319 8.062 ( 3.459 -2.073 11.042) 11.755 11.569 ( -11.479 -14.052 -2.230) 18.281 12.010 ( -7.420 -12.573 -0.226) 14.601 12.709 ( -6.072 -12.393 -0.457) 13.808 14.767 ( 3.291 5.868 0.332) 6.736 16.480 ( -5.472 10.606 -0.588) 11.949 16.803 ( 9.776 -5.021 0.972) 11.033 18.985 ( 1.031 1.821 0.026) 2.093 19.277 ( 1.118 1.141 -0.165) 1.606 39.173 ( 0.406 0.759 -0.211) 0.887 62.533 ( -13.626 -23.782 5.297) 27.915 ======================= Grid point 596 (122/162) ======================= q-point: ( 0.25 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( 8.527 9.434 1.841) 12.849 3.180 ( 4.069 24.002 5.147) 24.883 3.698 ( 5.466 1.440 -5.084) 7.603 4.268 ( 7.186 15.775 -7.914) 19.056 5.409 ( 4.766 7.679 1.421) 9.149 5.516 ( 8.608 8.709 5.667) 13.493 6.135 ( 1.565 3.350 0.328) 3.712 6.546 ( 0.141 -1.258 -1.460) 1.933 6.885 ( -4.275 4.853 -5.294) 8.358 7.125 ( 3.119 3.694 -0.440) 4.855 8.063 ( 1.685 -6.955 9.128) 11.599 11.307 ( -7.017 -6.695 -2.913) 10.126 11.759 ( -8.427 -10.265 -0.564) 13.293 12.484 ( -5.656 -13.170 1.936) 14.463 14.899 ( 3.988 7.770 0.309) 8.739 16.462 ( -6.349 7.055 0.142) 9.492 16.895 ( 7.661 -6.369 -0.611) 9.981 19.020 ( 0.635 2.369 0.062) 2.453 19.301 ( 1.111 -0.128 0.241) 1.144 39.185 ( 0.452 0.126 0.160) 0.496 62.134 ( -10.740 -15.423 2.389) 18.945 ======================= Grid point 597 (123/162) ======================= q-point: ( 0.31 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( 6.283 7.296 -1.955) 9.825 3.387 ( -3.616 17.775 3.669) 18.506 3.814 ( 4.564 4.634 0.639) 6.535 4.482 ( -0.634 16.199 -6.753) 17.562 5.537 ( 4.190 3.334 1.771) 5.639 5.730 ( 10.232 1.386 4.074) 11.100 6.190 ( 1.272 2.783 1.453) 3.387 6.531 ( 0.477 -2.856 1.309) 3.178 6.903 ( -1.580 7.731 -5.071) 9.380 7.217 ( 3.248 4.674 -0.957) 5.772 7.975 ( -2.013 -10.584 4.637) 11.729 11.203 ( -1.747 0.095 -1.602) 2.372 11.542 ( -6.649 -7.011 -0.538) 9.678 12.266 ( -4.096 -13.772 3.073) 14.693 15.038 ( 2.323 8.799 0.142) 9.102 16.418 ( -5.219 4.704 0.606) 7.052 16.941 ( 5.589 -7.107 -1.867) 9.232 19.051 ( -0.146 2.826 0.094) 2.831 19.313 ( 1.168 -1.291 0.500) 1.811 39.191 ( 0.499 -0.513 0.349) 0.796 61.869 ( -6.664 -8.623 0.928) 10.937 ======================= Grid point 598 (124/162) ======================= q-point: ( 0.38 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.213 ( -0.321 4.763 -3.972) 6.210 3.457 ( -2.408 10.537 2.154) 11.021 3.907 ( -2.785 9.031 4.813) 10.606 4.566 ( -7.309 15.287 -5.518) 17.821 5.611 ( 2.729 -0.523 1.278) 3.058 5.873 ( 7.927 -4.500 3.000) 9.596 6.232 ( 0.829 2.122 2.363) 3.282 6.506 ( 0.720 -3.946 0.390) 4.030 6.963 ( -0.453 7.402 -2.939) 7.977 7.336 ( 3.713 7.143 0.781) 8.088 7.797 ( -4.698 -12.899 -0.085) 13.728 11.225 ( 0.945 3.943 -0.437) 4.078 11.414 ( -2.172 -3.194 -0.499) 3.895 12.099 ( 0.582 -12.655 3.653) 13.184 15.131 ( -1.553 8.088 -0.092) 8.236 16.391 ( -2.749 4.050 0.851) 4.968 16.949 ( 3.926 -7.634 -2.522) 8.947 19.068 ( -1.126 2.925 0.111) 3.137 19.317 ( 1.202 -2.039 0.644) 2.453 39.193 ( 0.562 -0.889 0.400) 1.125 61.738 ( -1.806 -3.568 0.394) 4.018 ======================= Grid point 599 (125/162) ======================= q-point: (-0.56 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( -6.924 1.937 -2.402) 7.581 3.527 ( -2.659 10.440 -0.452) 10.783 3.873 ( -9.131 4.917 5.857) 11.910 4.544 ( -11.285 12.644 -4.707) 17.589 5.615 ( -0.709 -2.235 0.869) 2.501 5.898 ( 2.366 -8.399 2.390) 9.047 6.244 ( -1.332 0.397 2.469) 2.833 6.495 ( 2.130 -2.590 -1.487) 3.669 7.023 ( -0.536 6.173 -2.342) 6.624 7.407 ( -5.370 1.063 -0.465) 5.494 7.654 ( 4.230 -5.446 2.525) 7.343 11.271 ( 0.326 2.062 -1.629) 2.647 11.414 ( 3.833 0.278 -0.514) 3.878 12.071 ( 8.326 -7.478 4.462) 12.048 15.134 ( -5.969 5.460 -0.170) 8.091 16.411 ( -0.101 5.102 0.342) 5.115 16.925 ( 2.292 -7.984 -1.927) 8.527 19.069 ( -1.960 2.452 0.105) 3.141 19.315 ( 0.968 -2.088 0.701) 2.406 39.193 ( 0.518 -0.928 0.392) 1.133 61.737 ( 3.914 -0.227 0.416) 3.943 ======================= Grid point 600 (126/162) ======================= q-point: (-0.50 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( -10.102 0.513 -0.399) 10.123 3.503 ( -17.461 14.512 1.896) 22.783 3.743 ( -2.856 -5.682 0.920) 6.426 4.433 ( -14.366 8.985 -4.627) 17.565 5.543 ( -5.325 -1.959 0.691) 5.716 5.793 ( -3.983 -9.723 2.681) 10.843 6.202 ( -3.089 -0.341 1.311) 3.373 6.518 ( 2.112 -0.996 -2.396) 3.346 7.057 ( -1.959 4.319 -3.674) 5.999 7.226 ( -7.733 -7.099 -4.107) 11.272 7.793 ( 8.299 4.527 10.373) 14.034 11.290 ( 2.732 -1.752 -3.919) 5.088 11.542 ( 9.419 2.246 -0.492) 9.695 12.220 ( 13.321 -1.552 4.481) 14.140 15.044 ( -8.665 2.221 -0.021) 8.945 16.482 ( 1.487 6.603 -1.318) 6.895 16.868 ( 0.017 -7.860 0.296) 7.866 19.051 ( -2.373 1.545 0.082) 2.833 19.308 ( 0.322 -1.484 0.647) 1.650 39.192 ( 0.217 -0.713 0.331) 0.816 61.867 ( 10.735 1.529 0.979) 10.887 ======================= Grid point 601 (127/162) ======================= q-point: (-0.44 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( -12.670 0.548 2.357) 12.899 3.219 ( -25.454 6.005 5.322) 26.689 3.675 ( -2.072 -3.092 -5.700) 6.808 4.230 ( -17.483 4.904 -5.680) 19.026 5.399 ( -10.199 -0.386 0.867) 10.243 5.584 ( -9.771 -8.421 3.851) 13.461 6.142 ( -3.613 -0.345 0.091) 3.631 6.542 ( 1.379 -0.237 -3.560) 3.825 7.013 ( -2.370 -5.196 -8.066) 9.883 7.088 ( -4.722 1.267 1.128) 5.018 7.965 ( 5.711 4.919 12.475) 14.575 11.365 ( 9.570 -2.954 -4.467) 10.967 11.760 ( 13.182 2.118 -0.536) 13.362 12.458 ( 14.396 0.924 2.728) 14.681 14.902 ( -8.770 0.101 0.205) 8.773 16.566 ( 0.887 3.164 -4.415) 5.504 16.782 ( -2.497 -3.045 4.227) 5.777 19.021 ( -2.369 0.614 0.053) 2.448 19.296 ( -0.592 -0.555 0.393) 0.901 39.185 ( -0.329 -0.376 0.145) 0.520 62.132 ( 18.700 1.733 2.432) 18.937 ======================= Grid point 612 (128/162) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( 6.644 8.527 -0.220) 10.812 3.597 ( -3.129 12.902 3.125) 13.639 3.728 ( 12.880 6.730 1.426) 14.602 4.552 ( 9.603 12.688 -7.275) 17.497 5.533 ( 2.661 4.780 1.326) 5.629 5.650 ( 0.283 5.176 3.381) 6.189 6.196 ( 1.272 2.868 1.669) 3.554 6.510 ( -1.010 -2.325 -0.249) 2.547 7.036 ( -2.920 9.963 -7.001) 12.522 7.173 ( 4.374 1.190 -0.671) 4.582 7.892 ( -0.208 -10.159 7.952) 12.903 11.245 ( -2.768 0.235 -2.713) 3.883 11.565 ( -5.244 -9.115 -0.870) 10.552 12.217 ( -6.418 -13.779 3.830) 15.675 15.063 ( 4.696 8.497 0.218) 9.711 16.545 ( -3.354 1.062 -1.925) 4.010 16.797 ( 2.541 -3.000 0.680) 3.990 19.068 ( 1.361 2.393 0.137) 2.756 19.294 ( -0.195 -0.625 0.506) 0.827 39.184 ( -0.129 -0.188 0.206) 0.307 61.884 ( -5.793 -10.131 1.211) 11.733 ======================= Grid point 613 (129/162) ======================= q-point: ( 0.31 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( 4.356 6.945 -2.096) 8.462 3.557 ( -3.979 0.498 -0.071) 4.011 4.035 ( 4.677 16.078 9.525) 19.264 4.779 ( 1.235 13.743 -8.625) 16.272 5.581 ( 0.216 1.229 1.626) 2.050 5.707 ( 5.204 -3.600 2.105) 6.669 6.242 ( 0.957 2.691 2.772) 3.980 6.462 ( -0.638 -4.043 1.310) 4.298 7.086 ( -3.454 10.614 -4.081) 11.885 7.285 ( 7.277 2.353 -1.715) 7.838 7.750 ( -3.808 -12.002 2.674) 12.872 11.267 ( 0.731 6.245 -0.214) 6.291 11.420 ( -3.236 -5.228 -0.996) 6.229 11.985 ( -3.765 -14.666 3.894) 15.634 15.206 ( 2.101 7.760 0.167) 8.041 16.497 ( -4.359 3.636 -0.558) 5.704 16.803 ( 3.785 -6.806 -1.461) 7.924 19.109 ( 0.186 3.108 0.215) 3.121 19.280 ( 0.328 -2.042 0.552) 2.140 39.179 ( 0.091 -0.598 0.151) 0.623 61.737 ( -2.860 -4.900 0.770) 5.726 ======================= Grid point 614 (130/162) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( -4.020 4.322 -2.535) 6.424 3.536 ( 2.767 -0.593 -0.408) 2.859 4.153 ( -8.061 12.789 11.773) 19.161 4.845 ( -8.546 12.493 -8.587) 17.402 5.592 ( 1.190 -0.963 0.910) 1.781 5.741 ( 5.461 -8.394 1.537) 10.132 6.272 ( -0.743 1.963 3.147) 3.782 6.428 ( 1.833 -3.746 1.096) 4.312 7.127 ( -3.001 9.062 -3.141) 10.049 7.454 ( 6.056 4.524 1.695) 7.747 7.541 ( -4.007 -12.525 -2.132) 13.322 11.337 ( -2.398 6.897 0.791) 7.345 11.365 ( 0.998 -1.767 -1.124) 2.320 11.854 ( 5.641 -11.717 3.895) 13.575 15.266 ( -2.887 5.139 0.099) 5.895 16.483 ( -2.367 5.421 -0.354) 5.925 16.794 ( 3.718 -7.901 -1.919) 8.940 19.128 ( -1.718 3.000 0.243) 3.465 19.271 ( 1.391 -2.493 0.578) 2.913 39.177 ( 0.376 -0.641 0.109) 0.751 61.689 ( 0.869 -1.534 0.687) 1.892 ======================= Grid point 616 (131/162) ======================= q-point: (-0.56 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( -8.747 1.681 -1.389) 9.014 3.606 ( 4.663 -0.705 -1.980) 5.115 4.012 ( -18.911 6.256 10.756) 22.637 4.753 ( -13.313 7.565 -7.811) 17.189 5.590 ( -1.405 0.070 0.911) 1.676 5.723 ( 1.845 -7.851 1.874) 8.279 6.248 ( -2.668 -0.033 2.858) 3.910 6.458 ( 3.700 -1.000 0.182) 3.837 7.157 ( -3.317 7.105 -3.300) 8.508 7.277 ( -8.235 -10.267 -3.463) 13.610 7.680 ( 10.341 4.267 4.786) 12.168 11.296 ( -4.538 -0.035 -1.005) 4.648 11.419 ( 6.136 0.205 -0.985) 6.217 11.966 ( 14.024 -2.505 4.445) 14.924 15.208 ( -7.665 1.901 0.117) 7.899 16.519 ( 0.329 4.503 -1.203) 4.672 16.779 ( 2.566 -5.416 -0.762) 6.041 19.110 ( -2.780 1.377 0.207) 3.109 19.279 ( 1.532 -1.207 0.588) 2.037 39.180 ( 0.483 -0.391 0.146) 0.638 61.737 ( 5.647 0.064 0.782) 5.701 ======================= Grid point 630 (132/162) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.363 ( 4.166 5.945 -1.709) 7.459 3.504 ( -3.530 -4.464 -1.268) 5.831 4.295 ( 4.676 7.902 14.847) 17.457 4.997 ( 4.879 7.367 -11.022) 14.127 5.593 ( -1.897 0.127 1.273) 2.288 5.612 ( -1.139 -4.417 0.853) 4.641 6.298 ( 1.516 2.907 3.165) 4.557 6.382 ( -2.005 -3.723 2.080) 4.712 7.287 ( 0.806 5.798 -2.805) 6.491 7.326 ( 3.909 5.450 -2.484) 7.152 7.522 ( -4.402 -10.876 0.872) 11.765 11.347 ( -1.122 -1.944 -1.388) 2.639 11.431 ( 4.750 9.454 1.734) 10.721 11.710 ( -6.547 -12.363 3.575) 14.439 15.318 ( 1.783 3.127 0.223) 3.606 16.567 ( 1.366 3.298 -1.170) 3.757 16.685 ( -2.179 -4.743 -1.381) 5.399 19.168 ( 1.540 2.688 0.342) 3.117 19.236 ( -1.307 -2.300 0.492) 2.691 39.170 ( -0.153 -0.262 -0.013) 0.304 61.675 ( -0.896 -1.560 0.829) 1.981 ======================= Grid point 813 (133/162) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.000 -0.000 0.000) 0.000 0.502 ( 0.000 -0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 -0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 9.813 ( 0.000 0.000 0.000) 0.000 12.858 ( 0.000 0.000 0.000) 0.000 12.858 ( 0.000 0.000 0.000) 0.000 14.351 ( 0.000 0.000 0.000) 0.000 14.691 ( 0.000 0.000 0.000) 0.000 14.691 ( 0.000 0.000 0.000) 0.000 16.733 ( 0.000 -0.000 0.000) 0.000 18.882 ( 0.000 -0.000 0.000) 0.000 18.882 ( 0.000 0.000 0.000) 0.000 39.250 ( 0.000 0.000 0.000) 0.000 66.802 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 815 (134/162) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 17.660 10.196 -3.007) 20.612 1.029 ( 33.985 19.621 2.191) 39.304 2.627 ( -7.751 -4.475 -0.984) 9.004 2.823 ( 3.169 1.829 0.716) 3.728 3.341 ( 19.637 11.338 0.034) 22.675 4.426 ( 1.835 1.059 0.234) 2.131 5.861 ( 0.440 0.254 0.694) 0.860 5.901 ( 3.841 2.218 -0.350) 4.449 6.537 ( 2.347 1.355 -0.907) 2.858 6.727 ( 17.671 10.202 0.681) 20.416 9.457 ( -27.596 -15.932 0.064) 31.865 12.821 ( -3.241 -1.871 0.827) 3.832 13.004 ( 8.584 4.956 -1.056) 9.968 14.428 ( -20.802 -12.010 0.248) 24.022 14.600 ( 19.716 11.383 1.895) 22.845 14.686 ( -0.342 -0.198 -0.621) 0.736 16.692 ( -2.516 -1.453 -1.244) 3.160 18.886 ( 0.312 0.180 0.032) 0.362 18.932 ( 3.905 2.255 -0.037) 4.509 39.219 ( -2.407 -1.390 0.001) 2.780 66.418 ( -32.051 -18.505 -0.000) 37.010 ======================= Grid point 817 (135/162) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 20.060 11.582 -3.046) 23.363 1.815 ( 34.193 19.741 2.288) 39.549 2.504 ( -3.029 -1.749 -3.280) 4.795 2.932 ( 6.466 3.733 1.144) 7.553 3.842 ( 23.939 13.821 -0.255) 27.643 4.503 ( 5.220 3.014 1.890) 6.317 5.877 ( 1.053 0.608 1.160) 1.680 6.021 ( 6.553 3.783 0.318) 7.573 6.611 ( 3.986 2.301 -1.563) 4.861 7.212 ( 23.183 13.385 0.627) 26.777 8.739 ( -33.490 -19.336 0.598) 38.676 12.710 ( -6.652 -3.840 1.313) 7.792 13.114 ( 0.636 0.367 -4.095) 4.160 13.774 ( -33.909 -19.577 5.970) 39.607 14.679 ( -0.189 -0.109 -0.944) 0.969 15.187 ( 27.883 16.098 4.589) 32.522 16.669 ( 1.060 0.612 -6.540) 6.654 18.896 ( 0.579 0.334 0.050) 0.670 19.034 ( 4.719 2.725 -0.202) 5.453 39.163 ( -2.121 -1.225 0.006) 2.449 65.488 ( -47.007 -27.140 -0.011) 54.279 ======================= Grid point 819 (136/162) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 18.676 10.782 -2.388) 21.697 2.476 ( 4.580 2.644 8.451) 9.970 2.555 ( 26.795 15.470 -12.727) 33.455 3.112 ( 9.363 5.406 1.234) 10.882 4.389 ( 23.575 13.611 -2.990) 27.386 4.673 ( 10.223 5.902 6.762) 13.604 5.910 ( 1.841 1.063 1.301) 2.492 6.183 ( 7.479 4.318 1.407) 8.750 6.709 ( 4.548 2.626 -1.858) 5.571 7.705 ( 19.136 11.048 -0.506) 22.102 8.012 ( -29.662 -17.126 2.067) 34.314 12.521 ( -9.964 -5.753 1.307) 11.579 12.913 ( -28.607 -16.516 -9.652) 34.414 13.135 ( -10.180 -5.877 13.009) 17.533 14.683 ( 0.559 0.322 -0.850) 1.067 15.731 ( 18.924 10.926 9.325) 23.758 16.748 ( 5.811 3.355 -12.425) 14.121 18.911 ( 0.760 0.439 0.050) 0.879 19.136 ( 4.256 2.457 -0.537) 4.944 39.135 ( -0.287 -0.166 0.017) 0.332 64.413 ( -46.255 -26.706 -0.054) 53.411 ======================= Grid point 821 (137/162) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 16.109 9.301 -1.745) 18.683 2.558 ( 4.999 2.886 -4.242) 7.163 3.152 ( 23.116 13.346 -2.248) 26.787 3.345 ( 10.940 6.316 1.137) 12.683 4.839 ( 15.590 9.001 -6.060) 18.994 5.007 ( 19.423 11.214 11.494) 25.201 5.960 ( 2.596 1.499 1.169) 3.217 6.345 ( 6.551 3.782 2.194) 7.876 6.809 ( 4.121 2.380 -1.813) 5.093 7.412 ( -21.890 -12.638 3.771) 25.556 8.067 ( 11.731 6.773 -2.528) 13.780 12.227 ( -27.775 -16.036 2.459) 32.165 12.266 ( -12.389 -7.153 0.940) 14.336 12.977 ( -7.057 -4.075 1.237) 8.243 14.706 ( 1.527 0.882 -0.479) 1.827 16.037 ( 8.991 5.191 10.110) 14.491 16.906 ( 7.244 4.183 -12.928) 15.398 18.930 ( 0.828 0.478 0.033) 0.956 19.225 ( 3.578 2.066 -0.785) 4.205 39.147 ( 1.181 0.682 0.035) 1.364 63.451 ( -38.215 -22.064 -0.122) 44.127 ======================= Grid point 823 (138/162) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 12.851 7.419 -1.268) 14.893 2.697 ( 6.978 4.029 -5.338) 9.665 3.578 ( 14.304 8.259 -0.698) 16.532 3.592 ( 10.615 6.128 0.943) 12.293 5.165 ( 13.792 7.963 -1.786) 16.025 5.449 ( 18.478 10.668 7.298) 22.550 6.024 ( 2.981 1.721 0.898) 3.557 6.463 ( 3.496 2.018 1.111) 4.187 6.891 ( 3.118 1.800 -1.510) 3.905 7.050 ( -9.622 -5.555 7.595) 13.458 8.232 ( 2.802 1.618 -6.622) 7.370 11.702 ( -18.480 -10.669 5.500) 22.036 11.975 ( -12.964 -7.485 0.489) 14.977 12.804 ( -8.134 -4.696 -1.722) 9.549 14.749 ( 2.172 1.254 -0.099) 2.510 16.181 ( 4.472 2.582 7.368) 8.997 17.044 ( 4.718 2.724 -9.245) 10.731 18.948 ( 0.770 0.444 0.010) 0.889 19.297 ( 2.795 1.614 -0.774) 3.319 39.181 ( 1.638 0.946 0.052) 1.892 62.700 ( -28.177 -16.268 -0.174) 32.536 ======================= Grid point 825 (139/162) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 8.985 5.187 -0.865) 10.410 2.858 ( 6.892 3.979 -4.761) 9.274 3.799 ( 5.645 3.259 0.894) 6.579 3.810 ( 8.380 4.838 0.655) 9.698 5.449 ( 10.862 6.271 -0.693) 12.561 5.826 ( 14.825 8.559 5.316) 17.925 6.090 ( 2.682 1.548 0.597) 3.154 6.508 ( 1.127 0.650 -1.580) 2.047 6.949 ( 1.991 1.149 -1.050) 2.527 6.966 ( 0.929 0.536 11.330) 11.380 8.206 ( -4.441 -2.564 -10.206) 11.421 11.391 ( -9.325 -5.384 6.589) 12.624 11.700 ( -10.984 -6.341 0.166) 12.684 12.621 ( -7.683 -4.436 -2.977) 9.358 14.799 ( 2.117 1.222 0.107) 2.447 16.260 ( 2.705 1.562 4.498) 5.476 17.118 ( 1.920 1.108 -5.441) 5.875 18.963 ( 0.593 0.342 -0.006) 0.684 19.350 ( 1.910 1.103 -0.561) 2.275 39.215 ( 1.327 0.766 0.056) 1.533 62.177 ( -18.215 -10.516 -0.172) 21.034 ======================= Grid point 827 (140/162) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( 4.628 2.672 -0.445) 5.362 2.991 ( 4.455 2.572 -2.945) 5.927 3.862 ( 0.741 0.428 1.224) 1.494 3.960 ( 4.621 2.668 0.321) 5.346 5.638 ( 5.617 3.243 -0.258) 6.491 6.112 ( 10.024 5.787 3.529) 12.101 6.140 ( 1.603 0.926 0.301) 1.876 6.527 ( 0.369 0.213 -2.109) 2.152 6.982 ( 0.958 0.553 -0.529) 1.226 7.028 ( 3.489 2.014 9.417) 10.242 8.073 ( -6.169 -3.562 -9.155) 11.600 11.258 ( -3.082 -1.779 4.714) 5.907 11.499 ( -6.368 -3.677 0.024) 7.354 12.474 ( -4.946 -2.856 -2.378) 6.187 14.839 ( 1.302 0.752 0.113) 1.508 16.307 ( 1.439 0.831 2.127) 2.699 17.142 ( 0.437 0.252 -2.455) 2.506 18.974 ( 0.322 0.186 -0.008) 0.372 19.383 ( 0.965 0.557 -0.280) 1.149 39.238 ( 0.692 0.400 0.037) 0.800 61.872 ( -8.874 -5.123 -0.107) 10.247 ======================= Grid point 829 (141/162) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 6.158 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.525 ( 0.000 0.000 -0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.990 ( 0.000 0.000 0.000) 0.000 11.227 ( 0.000 0.000 0.000) 0.000 11.425 ( 0.000 0.000 0.000) 0.000 12.415 ( 0.000 0.000 -0.000) 0.000 14.854 ( 0.000 0.000 0.000) 0.000 16.323 ( 0.000 0.000 -0.000) 0.000 17.145 ( 0.000 0.000 0.000) 0.000 18.978 ( 0.000 0.000 0.000) 0.000 19.394 ( 0.000 0.000 -0.000) 0.000 39.246 ( 0.000 0.000 0.000) 0.000 61.772 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 849 (142/162) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 12.363 21.413 0.000) 24.725 1.594 ( 19.592 33.934 0.000) 39.183 2.523 ( -2.608 -4.517 0.000) 5.215 2.902 ( 3.553 6.154 0.000) 7.106 3.696 ( 13.246 22.943 0.000) 26.492 4.474 ( 2.380 4.123 0.000) 4.761 5.873 ( 0.553 0.958 0.000) 1.107 5.982 ( 3.402 5.892 0.000) 6.803 6.591 ( 2.289 3.965 0.000) 4.579 7.070 ( 13.057 22.615 0.000) 26.114 8.941 ( -19.212 -33.275 0.000) 38.423 12.748 ( -3.280 -5.681 0.000) 6.560 13.104 ( 1.789 3.099 0.000) 3.579 13.980 ( -18.694 -32.379 -0.000) 37.388 14.643 ( -0.305 -0.528 0.000) 0.610 15.051 ( 16.653 28.843 0.000) 33.305 16.663 ( -0.404 -0.699 0.000) 0.807 18.893 ( 0.325 0.562 0.000) 0.649 19.005 ( 2.691 4.662 0.000) 5.383 39.177 ( -1.415 -2.451 0.000) 2.830 65.767 ( -25.902 -44.864 0.000) 51.804 ======================= Grid point 851 (143/162) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 13.677 20.884 -1.506) 25.010 2.270 ( 24.518 25.243 2.799) 35.301 2.478 ( 0.336 -0.219 -4.335) 4.354 3.059 ( 6.063 9.051 0.617) 10.911 4.189 ( 18.644 20.644 -0.801) 27.828 4.596 ( 6.077 6.642 2.420) 9.322 5.899 ( 1.105 1.590 0.696) 2.058 6.121 ( 5.646 6.201 0.536) 8.404 6.684 ( 3.251 5.028 -0.972) 6.066 7.533 ( 16.327 17.856 0.071) 24.195 8.259 ( -24.047 -27.840 0.746) 36.796 12.596 ( -6.842 -7.939 0.735) 10.507 13.091 ( -5.419 -3.524 -8.747) 10.876 13.270 ( -23.663 -29.712 10.398) 39.380 14.644 ( 1.764 -1.791 -0.502) 2.563 15.618 ( 16.045 24.582 4.470) 29.693 16.686 ( 3.231 1.237 -6.058) 6.976 18.907 ( 0.522 0.808 0.029) 0.962 19.099 ( 3.388 3.693 -0.224) 5.016 39.140 ( -0.739 -0.893 0.007) 1.159 64.790 ( -36.099 -41.644 -0.019) 55.112 ======================= Grid point 853 (144/162) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 11.793 19.912 -1.545) 23.194 2.519 ( 3.238 3.271 -1.629) 4.882 2.897 ( 23.428 17.532 -2.538) 29.371 3.278 ( 7.798 11.350 0.713) 13.789 4.686 ( 16.498 15.945 -6.250) 23.780 4.827 ( 13.209 9.908 9.991) 19.299 5.942 ( 1.790 2.243 0.921) 3.014 6.281 ( 6.111 5.467 1.479) 8.332 6.790 ( 2.962 5.473 -1.376) 6.374 7.620 ( -20.931 -20.653 1.870) 29.464 7.936 ( 12.717 10.623 -0.795) 16.589 12.346 ( -11.889 -14.359 0.965) 18.667 12.529 ( -24.424 -18.707 -0.123) 30.765 13.022 ( -4.303 -6.324 2.720) 8.119 14.670 ( 2.661 -0.578 -0.479) 2.765 16.013 ( 6.800 16.058 9.023) 19.634 16.797 ( 7.844 1.469 -11.317) 13.848 18.926 ( 0.575 1.050 0.032) 1.198 19.188 ( 3.324 2.667 -0.535) 4.295 39.137 ( 0.609 0.426 0.020) 0.744 63.809 ( -34.818 -33.353 -0.070) 48.215 ======================= Grid point 855 (145/162) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 8.855 18.721 -1.132) 20.740 2.638 ( 5.377 5.430 -3.958) 8.606 3.384 ( 17.353 9.770 -0.862) 19.933 3.539 ( 8.533 13.460 0.002) 15.937 5.031 ( 11.992 10.404 -3.180) 16.192 5.237 ( 18.833 11.711 8.129) 23.621 6.002 ( 2.309 2.772 0.849) 3.706 6.421 ( 4.598 3.748 1.625) 6.150 6.884 ( 1.753 4.940 -1.224) 5.383 7.161 ( -12.911 -12.116 4.642) 18.304 8.174 ( 6.457 3.637 -4.024) 8.433 11.868 ( -17.786 -18.792 3.661) 26.132 12.130 ( -13.752 -7.871 0.627) 15.857 12.866 ( -6.145 -7.143 -0.569) 9.439 14.722 ( 2.871 1.396 -0.176) 3.198 16.192 ( 0.983 9.496 8.394) 12.712 16.949 ( 8.013 0.231 -10.354) 13.095 18.946 ( 0.476 1.248 0.020) 1.336 19.263 ( 2.988 1.736 -0.685) 3.522 39.163 ( 1.440 0.872 0.038) 1.684 62.988 ( -28.381 -24.261 -0.132) 37.338 ======================= Grid point 857 (146/162) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 5.019 17.465 -0.447) 18.178 2.794 ( 6.072 5.908 -4.576) 9.629 3.676 ( 10.095 4.103 0.889) 10.933 3.804 ( 6.026 12.877 -0.601) 14.230 5.324 ( 11.519 7.838 -0.997) 13.968 5.638 ( 16.575 8.310 5.719) 19.404 6.071 ( 2.316 3.020 0.671) 3.865 6.497 ( 1.443 1.460 -0.633) 2.148 6.913 ( -0.462 -1.782 4.713) 5.060 7.001 ( -0.518 2.874 3.441) 4.513 8.224 ( -0.861 -2.568 -8.075) 8.517 11.480 ( -10.459 -11.193 5.708) 16.348 11.833 ( -12.312 -7.310 0.278) 14.321 12.683 ( -6.620 -7.581 -2.326) 10.330 14.789 ( 2.181 3.288 0.091) 3.947 16.267 ( -0.097 5.436 5.592) 7.800 17.056 ( 5.213 -1.436 -6.813) 8.698 18.965 ( 0.238 1.367 0.004) 1.388 19.322 ( 2.449 0.871 -0.600) 2.668 39.197 ( 1.547 0.601 0.051) 1.661 62.378 ( -20.328 -15.989 -0.162) 25.863 ======================= Grid point 859 (147/162) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 0.285 15.722 0.117) 15.725 2.945 ( 5.066 4.853 -3.843) 7.999 3.821 ( 4.397 0.657 1.194) 4.604 3.981 ( 1.497 10.805 -0.152) 10.909 5.555 ( 8.239 4.297 -0.396) 9.300 5.955 ( 13.121 4.128 3.960) 14.314 6.137 ( 1.910 3.384 0.686) 3.946 6.520 ( 0.598 0.417 -2.331) 2.442 6.922 ( 2.693 -1.224 6.262) 6.925 7.062 ( 1.045 6.718 4.016) 7.896 8.118 ( -5.235 -6.491 -10.100) 13.098 11.285 ( -3.852 -4.880 5.628) 8.387 11.586 ( -8.923 -5.327 0.071) 10.392 12.508 ( -4.986 -7.142 -2.722) 9.125 14.852 ( 0.612 4.455 0.169) 4.500 16.307 ( 0.139 2.768 3.092) 4.152 17.103 ( 2.908 -2.451 -3.649) 5.271 18.980 ( -0.104 1.380 -0.005) 1.384 19.362 ( 1.750 0.090 -0.379) 1.792 39.224 ( 1.207 0.033 0.045) 1.209 61.983 ( -12.053 -8.948 -0.133) 15.012 ======================= Grid point 861 (148/162) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( -4.481 13.148 0.084) 13.891 3.043 ( 1.608 2.771 -1.504) 3.539 3.858 ( 0.738 -0.308 0.595) 0.997 4.071 ( -1.967 8.194 -0.011) 8.427 5.677 ( 3.188 0.725 -0.107) 3.271 6.120 ( 4.310 -1.483 0.704) 4.612 6.220 ( 3.213 3.553 1.429) 4.999 6.521 ( -0.104 -0.938 -1.438) 1.719 6.950 ( 1.822 -1.608 1.943) 3.112 7.147 ( -0.766 7.899 3.443) 8.651 7.975 ( -2.174 -6.416 -5.503) 8.728 11.225 ( -0.519 -1.281 2.443) 2.806 11.443 ( -3.252 -2.080 -0.006) 3.861 12.395 ( -0.686 -5.227 -1.266) 5.422 14.891 ( -1.407 4.516 0.078) 4.731 16.327 ( -0.018 1.110 0.992) 1.489 17.116 ( 1.873 -2.801 -1.134) 3.555 18.988 ( -0.491 1.275 -0.003) 1.366 19.383 ( 0.935 -0.573 -0.126) 1.103 39.237 ( 0.693 -0.495 0.018) 0.852 61.790 ( -3.839 -3.104 -0.051) 4.937 ======================= Grid point 883 (149/162) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 12.819 22.203 0.000) 25.638 2.510 ( 2.184 3.782 0.000) 4.367 2.767 ( 14.284 24.740 -0.000) 28.567 3.274 ( 7.279 12.607 0.000) 14.557 4.618 ( 12.943 22.418 -0.000) 25.886 4.764 ( 6.083 10.536 0.000) 12.166 5.939 ( 1.444 2.500 0.000) 2.887 6.254 ( 4.128 7.150 0.000) 8.256 6.796 ( 3.517 6.091 0.000) 7.033 7.697 ( -14.679 -25.424 0.000) 29.357 7.877 ( 7.807 13.523 0.000) 15.615 12.377 ( -9.229 -15.985 0.000) 18.458 12.656 ( -15.965 -27.652 0.000) 31.930 13.019 ( -3.413 -5.912 -0.000) 6.826 14.637 ( 0.663 1.149 0.000) 1.327 16.053 ( 10.585 18.333 0.000) 21.170 16.723 ( 1.634 2.831 0.000) 3.269 18.927 ( 0.675 1.169 0.000) 1.350 19.171 ( 2.062 3.572 0.000) 4.125 39.134 ( 0.206 0.357 0.000) 0.412 63.946 ( -24.753 -42.873 0.000) 49.505 ======================= Grid point 885 (150/162) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 9.681 22.206 -0.718) 24.235 2.623 ( 4.303 7.764 -0.830) 8.915 3.213 ( 14.948 14.263 -0.859) 20.679 3.546 ( 8.319 15.653 -0.091) 17.726 4.981 ( 7.530 13.529 -4.996) 16.270 5.064 ( 15.717 14.146 7.083) 22.301 5.997 ( 1.971 3.248 0.353) 3.816 6.389 ( 4.167 5.318 0.727) 6.795 6.911 ( 2.387 6.401 -0.456) 6.847 7.232 ( -12.558 -17.878 1.482) 21.898 8.110 ( 6.171 6.597 -1.267) 9.122 11.942 ( -15.237 -22.914 1.229) 27.545 12.255 ( -11.415 -12.073 0.258) 16.617 12.880 ( -4.787 -8.158 0.042) 9.459 14.687 ( 2.941 2.580 -0.091) 3.914 16.302 ( 1.111 12.480 5.600) 13.724 16.808 ( 6.653 -0.048 -6.471) 9.281 18.952 ( 0.646 1.564 0.013) 1.692 19.237 ( 2.224 2.280 -0.278) 3.197 39.151 ( 0.911 0.953 0.014) 1.318 63.161 ( -23.812 -31.839 -0.049) 39.758 ======================= Grid point 887 (151/162) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( 6.643 16.182 -1.511) 17.558 2.804 ( 3.483 15.907 -0.705) 16.299 3.536 ( 11.667 5.945 -0.360) 13.099 3.844 ( 7.092 16.934 -0.917) 18.382 5.235 ( 8.719 10.148 -1.418) 13.454 5.448 ( 15.365 9.461 4.800) 18.672 6.067 ( 2.179 3.717 0.447) 4.332 6.486 ( 2.243 2.779 -0.014) 3.571 6.930 ( -4.740 -4.658 4.995) 8.314 7.026 ( 1.067 2.948 -0.699) 3.212 8.200 ( 1.088 -1.068 -4.317) 4.578 11.526 ( -10.533 -15.382 3.247) 18.923 11.956 ( -11.475 -9.761 0.209) 15.066 12.703 ( -5.792 -9.479 -1.144) 11.167 14.780 ( 3.510 4.707 0.078) 5.871 16.371 ( -3.564 8.068 5.723) 10.515 16.922 ( 7.479 -2.687 -6.656) 10.366 18.978 ( 0.366 1.956 0.012) 1.990 19.290 ( 2.170 1.021 -0.401) 2.432 39.179 ( 1.215 0.668 0.030) 1.387 62.534 ( -19.150 -21.569 -0.098) 28.843 ======================= Grid point 889 (152/162) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( 5.599 7.942 -2.367) 10.002 3.025 ( -1.419 22.981 0.653) 23.034 3.734 ( 7.370 2.005 -0.038) 7.638 4.086 ( 2.225 15.524 -1.100) 15.721 5.461 ( 8.111 5.965 -0.459) 10.078 5.763 ( 13.777 4.229 3.838) 14.914 6.140 ( 2.011 3.877 0.536) 4.400 6.519 ( 0.173 0.717 -2.233) 2.352 6.881 ( 1.425 -0.153 8.450) 8.571 7.100 ( 1.858 5.688 0.062) 5.984 8.131 ( -4.177 -6.786 -7.637) 11.037 11.293 ( -4.197 -7.234 4.538) 9.516 11.686 ( -9.883 -7.676 0.082) 12.514 12.509 ( -5.318 -10.203 -2.071) 11.691 14.887 ( 2.198 6.673 0.214) 7.028 16.370 ( -3.378 4.684 3.628) 6.820 16.997 ( 5.452 -4.300 -4.254) 8.144 19.001 ( -0.111 2.245 0.007) 2.248 19.330 ( 1.932 -0.116 -0.341) 1.965 39.202 ( 1.165 -0.053 0.037) 1.167 62.092 ( -13.055 -12.941 -0.110) 18.383 ======================= Grid point 891 (153/162) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( 2.873 5.573 -2.019) 6.588 3.177 ( -6.125 20.665 1.290) 21.592 3.834 ( 2.702 1.402 -0.112) 3.046 4.223 ( -2.645 13.564 -0.635) 13.834 5.614 ( 5.276 1.757 -0.144) 5.563 5.983 ( 9.707 -1.048 2.014) 9.969 6.213 ( 2.173 3.852 1.043) 4.544 6.514 ( -0.474 -1.194 -2.313) 2.646 6.921 ( 1.376 1.396 5.456) 5.798 7.211 ( 3.161 8.142 2.954) 9.220 7.955 ( -5.464 -10.007 -8.011) 13.935 11.220 ( -0.448 -1.418 3.576) 3.873 11.489 ( -5.742 -4.593 -0.004) 7.353 12.342 ( -2.066 -9.770 -1.835) 10.153 14.972 ( -0.623 7.543 0.174) 7.571 16.358 ( -1.983 2.450 1.701) 3.582 17.028 ( 3.844 -5.029 -1.979) 6.632 19.017 ( -0.692 2.336 0.002) 2.437 19.353 ( 1.519 -1.018 -0.184) 1.837 39.216 ( 0.958 -0.739 0.026) 1.210 61.835 ( -6.446 -6.148 -0.072) 8.909 ======================= Grid point 893 (154/162) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.100 ( -1.754 3.037 -0.000) 3.507 3.224 ( -10.036 17.383 0.000) 20.072 3.862 ( -0.751 1.301 0.000) 1.503 4.267 ( -6.566 11.373 0.000) 13.132 5.668 ( 0.891 -1.544 0.000) 1.783 6.059 ( 2.981 -5.163 0.000) 5.961 6.263 ( -0.641 1.110 -0.000) 1.282 6.496 ( 0.763 -1.321 0.000) 1.526 6.939 ( -0.406 0.704 0.000) 0.812 7.304 ( -4.107 7.114 0.000) 8.214 7.833 ( 4.251 -7.364 -0.000) 8.503 11.216 ( -0.227 0.392 0.000) 0.453 11.416 ( 0.475 -0.823 0.000) 0.950 12.272 ( 4.086 -7.077 0.000) 8.172 15.005 ( -3.866 6.697 0.000) 7.733 16.353 ( -1.038 1.798 0.000) 2.076 17.035 ( 3.085 -5.344 -0.000) 6.171 19.023 ( -1.254 2.172 0.000) 2.508 19.361 ( 0.922 -1.597 0.000) 1.844 39.221 ( 0.652 -1.130 0.000) 1.305 61.750 ( 0.625 -1.083 0.000) 1.251 ======================= Grid point 919 (155/162) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 6.561 11.364 0.000) 13.122 2.888 ( 11.425 19.789 0.000) 22.851 3.448 ( 5.735 9.933 0.000) 11.470 3.871 ( 9.740 16.870 0.000) 19.479 5.222 ( 6.511 11.278 -0.000) 13.022 5.347 ( 8.095 14.021 0.000) 16.190 6.067 ( 2.223 3.850 0.000) 4.445 6.479 ( 2.133 3.694 0.000) 4.265 6.955 ( -5.548 -9.610 0.000) 11.097 7.027 ( 2.970 5.145 -0.000) 5.941 8.182 ( 0.370 0.640 0.000) 0.740 11.540 ( -9.905 -17.156 0.000) 19.810 12.009 ( -7.541 -13.061 0.000) 15.082 12.703 ( -5.701 -9.875 0.000) 11.403 14.771 ( 3.360 5.820 0.000) 6.720 16.472 ( 2.577 4.464 0.000) 5.154 16.816 ( 0.761 1.319 0.000) 1.523 18.986 ( 1.056 1.829 0.000) 2.112 19.276 ( 0.972 1.683 0.000) 1.943 39.171 ( 0.564 0.978 0.000) 1.129 62.592 ( -14.913 -25.831 0.000) 29.827 ======================= Grid point 921 (156/162) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.893 ( 5.385 8.653 -1.121) 10.253 3.265 ( 3.949 25.946 1.840) 26.310 3.616 ( 7.947 2.235 -1.347) 8.365 4.177 ( 6.350 16.417 -0.771) 17.619 5.417 ( 5.133 8.209 -0.477) 9.694 5.600 ( 10.013 5.994 2.057) 11.850 6.143 ( 2.167 3.986 0.199) 4.541 6.524 ( 0.342 0.848 -1.038) 1.383 6.868 ( 0.380 0.294 4.323) 4.350 7.112 ( 2.014 3.915 -0.972) 4.508 8.132 ( -3.303 -5.742 -2.766) 7.178 11.291 ( -4.606 -8.211 1.740) 9.574 11.755 ( -8.376 -10.552 0.027) 13.472 12.497 ( -6.108 -11.424 -0.754) 12.976 14.903 ( 4.049 7.700 0.105) 8.700 16.491 ( -4.069 3.949 2.628) 6.249 16.858 ( 4.801 -3.379 -2.915) 6.555 19.021 ( 0.642 2.405 0.008) 2.489 19.302 ( 1.091 0.210 -0.142) 1.120 39.187 ( 0.603 0.187 0.014) 0.632 62.160 ( -11.597 -16.361 -0.043) 20.054 ======================= Grid point 923 (157/162) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( 3.914 7.609 -1.592) 8.704 3.469 ( -4.776 17.332 3.869) 18.390 3.798 ( 7.063 8.272 -2.613) 11.186 4.391 ( 0.553 15.093 -1.214) 15.152 5.554 ( 4.143 3.518 -0.072) 5.436 5.798 ( 10.090 -0.682 1.985) 10.306 6.216 ( 1.927 3.794 0.545) 4.290 6.513 ( -0.901 -1.588 -1.986) 2.698 6.930 ( 1.670 5.312 6.609) 8.642 7.198 ( 4.752 4.045 -0.598) 6.269 7.966 ( -6.890 -9.857 -5.261) 13.127 11.214 ( -0.093 -0.544 2.632) 2.690 11.537 ( -6.477 -7.308 0.002) 9.765 12.285 ( -4.496 -12.558 -1.342) 13.406 15.041 ( 2.191 8.746 0.171) 9.018 16.445 ( -4.673 3.079 1.878) 5.903 16.896 ( 4.858 -5.765 -2.133) 7.835 19.052 ( -0.167 2.890 0.011) 2.895 19.317 ( 1.238 -1.128 -0.139) 1.681 39.195 ( 0.623 -0.617 0.018) 0.877 61.879 ( -7.144 -8.823 -0.051) 11.352 ======================= Grid point 925 (158/162) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 0.144 6.000 -0.948) 6.076 3.499 ( -4.903 8.442 1.879) 9.942 3.957 ( -2.712 14.022 -0.972) 14.315 4.492 ( -4.866 13.351 -0.620) 14.223 5.625 ( 2.492 -0.564 0.038) 2.555 5.915 ( 7.130 -5.998 0.750) 9.348 6.277 ( 0.969 2.647 0.675) 2.898 6.475 ( -0.500 -2.559 -1.214) 2.876 6.981 ( -1.471 4.644 2.577) 5.511 7.367 ( 6.666 7.413 2.350) 10.242 7.736 ( -5.527 -12.049 -4.713) 14.069 11.239 ( -0.115 3.448 1.420) 3.730 11.408 ( -2.055 -3.616 -0.028) 4.159 12.130 ( 1.334 -11.736 -0.807) 11.839 15.131 ( -1.800 8.116 0.083) 8.313 16.408 ( -2.906 2.860 0.629) 4.126 16.912 ( 4.268 -6.740 -0.724) 8.010 19.070 ( -1.169 2.997 0.005) 3.217 19.323 ( 1.314 -1.999 -0.054) 2.393 39.198 ( 0.671 -1.082 0.008) 1.273 61.742 ( -2.025 -3.394 -0.022) 3.952 ======================= Grid point 953 (159/162) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( 4.711 8.160 0.000) 9.422 3.614 ( -0.279 -0.483 0.000) 0.558 3.768 ( 13.159 22.793 -0.000) 26.319 4.465 ( 7.274 12.599 0.000) 14.549 5.547 ( 2.758 4.778 0.000) 5.517 5.687 ( 1.862 3.226 0.000) 3.725 6.219 ( 2.122 3.675 -0.000) 4.243 6.513 ( -1.070 -1.853 -0.000) 2.140 6.948 ( 4.176 7.234 0.000) 8.353 7.168 ( 1.225 2.121 0.000) 2.449 7.979 ( -5.661 -9.806 0.000) 11.323 11.213 ( 0.039 0.067 0.000) 0.077 11.557 ( -5.321 -9.216 0.000) 10.641 12.260 ( -7.276 -12.603 0.000) 14.553 15.066 ( 4.832 8.369 0.000) 9.664 16.524 ( -0.194 -0.336 0.000) 0.388 16.804 ( -1.148 -1.989 0.000) 2.296 19.069 ( 1.404 2.431 0.000) 2.808 19.299 ( -0.281 -0.487 0.000) 0.562 39.186 ( -0.123 -0.213 0.000) 0.246 61.897 ( -6.078 -10.528 0.000) 12.156 ======================= Grid point 955 (160/162) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( 2.866 7.599 -0.637) 8.147 3.571 ( -2.179 -2.225 1.319) 3.382 4.156 ( 4.522 22.620 -0.526) 23.073 4.655 ( 1.038 11.384 -0.785) 11.458 5.599 ( 0.215 1.239 0.162) 1.268 5.737 ( 5.372 -5.366 0.562) 7.614 6.284 ( 1.531 3.103 0.358) 3.478 6.463 ( -1.434 -3.163 -0.732) 3.549 7.078 ( -1.418 9.386 3.145) 10.000 7.254 ( 9.346 1.738 -0.943) 9.553 7.756 ( -8.184 -11.371 -2.040) 14.158 11.273 ( 2.253 6.296 0.883) 6.745 11.410 ( -3.232 -5.304 -0.001) 6.211 12.022 ( -4.390 -14.092 -0.550) 14.770 15.209 ( 2.062 7.729 0.055) 7.999 16.498 ( -3.399 2.571 0.630) 4.308 16.779 ( 2.670 -6.080 -0.690) 6.677 19.112 ( 0.188 3.178 0.008) 3.184 19.286 ( 0.336 -2.014 -0.034) 2.042 39.181 ( 0.117 -0.726 0.004) 0.735 61.746 ( -3.008 -4.876 -0.012) 5.729 ======================= Grid point 957 (161/162) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.275 ( -3.176 5.500 0.000) 6.351 3.531 ( 1.289 -2.233 0.000) 2.579 4.314 ( -10.441 18.085 0.000) 20.883 4.719 ( -5.253 9.098 0.000) 10.505 5.602 ( 0.738 -1.279 0.000) 1.476 5.758 ( 5.317 -9.209 -0.000) 10.634 6.319 ( -0.984 1.705 0.000) 1.968 6.427 ( 1.216 -2.106 -0.000) 2.431 7.100 ( -4.329 7.498 0.000) 8.658 7.483 ( -0.443 0.768 0.000) 0.887 7.501 ( 4.803 -8.319 -0.000) 9.606 11.347 ( -4.059 7.030 0.000) 8.118 11.352 ( 1.159 -2.008 0.000) 2.318 11.897 ( 6.592 -11.418 0.000) 13.185 15.267 ( -3.021 5.232 0.000) 6.042 16.479 ( -2.594 4.494 0.000) 5.189 16.772 ( 4.181 -7.241 0.000) 8.361 19.131 ( -1.774 3.073 0.000) 3.549 19.278 ( 1.464 -2.536 0.000) 2.929 39.178 ( 0.449 -0.777 0.000) 0.897 61.697 ( 0.795 -1.377 0.000) 1.589 ======================= Grid point 989 (162/162) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.344 ( 3.665 6.348 0.000) 7.330 3.490 ( -2.873 -4.976 0.000) 5.746 4.520 ( 6.718 11.636 -0.000) 13.436 4.815 ( 2.534 4.388 0.000) 5.067 5.607 ( -0.462 -0.800 0.000) 0.924 5.622 ( -2.312 -4.005 -0.000) 4.625 6.339 ( 1.429 2.475 -0.000) 2.858 6.402 ( -1.582 -2.739 0.000) 3.163 7.259 ( 2.139 3.705 0.000) 4.278 7.292 ( 4.011 6.947 0.000) 8.021 7.532 ( -6.252 -10.828 0.000) 12.503 11.331 ( -1.065 -1.844 0.000) 2.129 11.451 ( 5.785 10.020 0.000) 11.570 11.750 ( -7.310 -12.661 0.000) 14.620 15.320 ( 1.818 3.149 0.000) 3.636 16.554 ( 1.733 3.001 0.000) 3.465 16.669 ( -2.666 -4.618 0.000) 5.333 19.172 ( 1.588 2.751 0.000) 3.176 19.242 ( -1.353 -2.344 0.000) 2.706 39.170 ( -0.183 -0.317 0.000) 0.366 61.684 ( -0.881 -1.527 0.000) 1.763 =================== 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 3/32256 10.0 1274.470 1274.470 169.530 -0.000 -0.000 0.000 3/32256 20.0 753.602 753.602 263.115 -0.000 -0.000 -0.000 3/32256 30.0 432.395 432.395 178.650 -0.000 -0.000 -0.000 3/32256 40.0 241.435 241.435 101.945 -0.000 -0.000 -0.000 3/32256 50.0 146.761 146.761 62.596 -0.000 -0.000 -0.000 3/32256 60.0 99.317 99.317 42.853 -0.000 -0.000 -0.000 3/32256 70.0 73.259 73.259 31.949 -0.000 -0.000 -0.000 3/32256 80.0 57.490 57.490 25.290 -0.000 -0.000 -0.000 3/32256 90.0 47.143 47.143 20.876 -0.000 -0.000 -0.000 3/32256 100.0 39.923 39.923 17.760 -0.000 -0.000 -0.000 3/32256 110.0 34.699 34.699 15.451 -0.000 -0.000 -0.000 3/32256 120.0 30.954 30.954 13.675 -0.000 -0.000 -0.000 3/32256 130.0 28.587 28.587 12.268 -0.000 -0.000 -0.000 3/32256 140.0 27.835 27.835 11.126 -0.000 -0.000 -0.000 3/32256 150.0 29.242 29.242 10.183 -0.000 -0.000 -0.000 3/32256 160.0 33.604 33.604 9.389 -0.000 -0.000 -0.000 3/32256 170.0 41.914 41.914 8.713 -0.000 -0.000 -0.000 3/32256 180.0 55.275 55.275 8.131 -0.000 -0.000 -0.000 3/32256 190.0 74.820 74.820 7.623 -0.000 -0.000 -0.000 3/32256 200.0 101.628 101.628 7.176 -0.000 -0.000 -0.000 3/32256 210.0 136.658 136.658 6.781 -0.000 -0.000 -0.000 3/32256 220.0 180.700 180.700 6.428 -0.000 -0.000 -0.000 3/32256 230.0 234.342 234.342 6.111 -0.000 -0.000 -0.000 3/32256 240.0 297.960 297.960 5.825 -0.000 -0.000 -0.000 3/32256 250.0 371.715 371.715 5.566 -0.000 -0.000 -0.000 3/32256 260.0 455.570 455.570 5.329 -0.000 -0.000 -0.000 3/32256 270.0 549.308 549.308 5.112 -0.000 -0.000 -0.000 3/32256 280.0 652.556 652.556 4.913 -0.000 -0.000 -0.000 3/32256 290.0 764.817 764.817 4.729 -0.000 -0.000 -0.000 3/32256 300.0 885.493 885.493 4.560 -0.000 -0.000 -0.000 3/32256 310.0 1013.914 1013.914 4.402 -0.000 -0.000 -0.000 3/32256 320.0 1149.359 1149.359 4.256 -0.000 -0.000 -0.000 3/32256 330.0 1291.082 1291.082 4.119 -0.000 -0.000 -0.000 3/32256 340.0 1438.326 1438.326 3.991 -0.000 -0.000 -0.000 3/32256 350.0 1590.340 1590.340 3.872 -0.000 -0.000 -0.000 3/32256 360.0 1746.389 1746.389 3.760 -0.000 -0.000 -0.000 3/32256 370.0 1905.768 1905.768 3.654 -0.000 -0.000 -0.000 3/32256 380.0 2067.805 2067.805 3.555 -0.000 -0.000 -0.000 3/32256 390.0 2231.866 2231.866 3.461 -0.000 -0.000 -0.000 3/32256 400.0 2397.363 2397.363 3.373 -0.000 -0.000 -0.000 3/32256 410.0 2563.748 2563.748 3.289 -0.000 -0.000 -0.000 3/32256 420.0 2730.523 2730.523 3.210 -0.000 -0.000 -0.000 3/32256 430.0 2897.232 2897.232 3.135 -0.000 -0.000 -0.000 3/32256 440.0 3063.462 3063.462 3.064 -0.000 -0.000 -0.000 3/32256 450.0 3228.845 3228.845 2.996 -0.000 -0.000 -0.000 3/32256 460.0 3393.052 3393.052 2.932 -0.000 -0.000 -0.000 3/32256 470.0 3555.792 3555.792 2.870 -0.000 -0.000 -0.000 3/32256 480.0 3716.809 3716.809 2.812 -0.000 -0.000 -0.000 3/32256 490.0 3875.881 3875.881 2.756 -0.000 -0.000 -0.000 3/32256 500.0 4032.817 4032.817 2.703 -0.000 -0.000 -0.000 3/32256 510.0 4187.453 4187.453 2.652 -0.000 -0.000 -0.000 3/32256 520.0 4339.651 4339.651 2.603 -0.000 -0.000 -0.000 3/32256 530.0 4489.298 4489.298 2.556 -0.000 -0.000 -0.000 3/32256 540.0 4636.300 4636.300 2.511 -0.000 -0.000 -0.000 3/32256 550.0 4780.583 4780.583 2.468 -0.000 -0.000 -0.000 3/32256 560.0 4922.091 4922.091 2.427 -0.000 -0.000 -0.000 3/32256 570.0 5060.782 5060.782 2.387 -0.000 -0.000 -0.000 3/32256 580.0 5196.628 5196.628 2.349 -0.000 -0.000 -0.000 3/32256 590.0 5329.614 5329.614 2.312 -0.000 -0.000 -0.000 3/32256 600.0 5459.736 5459.736 2.277 -0.000 -0.000 -0.000 3/32256 610.0 5586.997 5586.997 2.242 -0.000 -0.000 -0.000 3/32256 620.0 5711.411 5711.411 2.209 -0.000 -0.000 -0.000 3/32256 630.0 5832.997 5832.997 2.178 -0.000 -0.000 -0.000 3/32256 640.0 5951.783 5951.783 2.147 -0.000 -0.000 -0.000 3/32256 650.0 6067.800 6067.800 2.117 -0.000 -0.000 -0.000 3/32256 660.0 6181.083 6181.083 2.088 -0.000 -0.000 -0.000 3/32256 670.0 6291.674 6291.674 2.060 -0.000 -0.000 -0.000 3/32256 680.0 6399.615 6399.615 2.033 -0.000 -0.000 -0.000 3/32256 690.0 6504.953 6504.953 2.007 -0.000 -0.000 -0.000 3/32256 700.0 6607.736 6607.736 1.982 -0.000 -0.000 -0.000 3/32256 710.0 6708.013 6708.013 1.957 -0.000 -0.000 -0.000 3/32256 720.0 6805.837 6805.837 1.933 -0.000 -0.000 -0.000 3/32256 730.0 6901.259 6901.259 1.910 -0.000 -0.000 -0.000 3/32256 740.0 6994.333 6994.333 1.888 -0.000 -0.000 -0.000 3/32256 750.0 7085.111 7085.111 1.866 -0.000 -0.000 -0.000 3/32256 760.0 7173.648 7173.648 1.844 -0.000 -0.000 -0.000 3/32256 770.0 7259.997 7259.997 1.824 -0.000 -0.000 -0.000 3/32256 780.0 7344.212 7344.212 1.803 -0.000 -0.000 -0.000 3/32256 790.0 7426.345 7426.345 1.784 -0.000 -0.000 -0.000 3/32256 800.0 7506.449 7506.449 1.764 -0.000 -0.000 -0.000 3/32256 810.0 7584.575 7584.575 1.746 -0.000 -0.000 -0.000 3/32256 820.0 7660.776 7660.776 1.727 -0.000 -0.000 -0.000 3/32256 830.0 7735.102 7735.102 1.710 -0.000 -0.000 -0.000 3/32256 840.0 7807.601 7807.601 1.692 -0.000 -0.000 -0.000 3/32256 850.0 7878.323 7878.323 1.675 -0.000 -0.000 -0.000 3/32256 860.0 7947.316 7947.316 1.658 -0.000 -0.000 -0.000 3/32256 870.0 8014.626 8014.626 1.642 -0.000 -0.000 -0.000 3/32256 880.0 8080.299 8080.299 1.626 -0.000 -0.000 -0.000 3/32256 890.0 8144.380 8144.380 1.611 -0.000 -0.000 -0.000 3/32256 900.0 8206.911 8206.911 1.596 -0.000 -0.000 -0.000 3/32256 910.0 8267.937 8267.937 1.581 -0.000 -0.000 -0.000 3/32256 920.0 8327.498 8327.498 1.566 -0.000 -0.000 -0.000 3/32256 930.0 8385.635 8385.635 1.552 -0.000 -0.000 -0.000 3/32256 940.0 8442.387 8442.387 1.538 -0.000 -0.000 -0.000 3/32256 950.0 8497.793 8497.793 1.524 -0.000 -0.000 -0.000 3/32256 960.0 8551.889 8551.889 1.511 -0.000 -0.000 -0.000 3/32256 970.0 8604.713 8604.713 1.497 -0.000 -0.000 -0.000 3/32256 980.0 8656.299 8656.299 1.485 -0.000 -0.000 -0.000 3/32256 990.0 8706.683 8706.683 1.472 -0.000 -0.000 -0.000 3/32256 1000.0 8755.896 8755.896 1.459 -0.000 -0.000 -0.000 3/32256 Thermal conductivity related properties were written into "kappa-m16166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:13:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|