----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:16:03]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.197934737196744 1.268978212181767 8.121008163333324 b -2.197934737196740 1.268978212181767 8.121008163333324 c 0.000000000000002 -2.537956424363538 8.121008163333324 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *2 Te 0.26420333263280 0.26420333263281 0.26420333263280 127.600 3 Te 0.73579666736720 0.73579666736720 0.73579666736720 127.600 *4 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.395869474393484 0.000000000000000 0.000000000000000 b -2.197934737196742 3.806934636545305 0.000000000000000 c 0.000000000000000 0.000000000000000 24.363024489999997 Atomic positions (fractional): *1 K 0.66666666666667 0.33333333333333 0.83333333333333 39.098 > 1 2 K 0.33333333333333 0.66666666666667 0.16666666666667 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 *4 Te 0.33333333333333 0.66666666666667 0.93086999929947 127.600 > 2 5 Te 0.00000000000000 0.00000000000000 0.73579666736720 127.600 > 3 6 Te 0.00000000000000 0.00000000000000 0.26420333263280 127.600 > 2 7 Te 0.66666666666667 0.33333333333333 0.06913000070053 127.600 > 3 8 Te 0.66666666666667 0.33333333333333 0.59753666596613 127.600 > 2 9 Te 0.33333333333333 0.66666666666667 0.40246333403386 127.600 > 3 *10 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 4 11 Er 0.66666666666667 0.33333333333333 0.33333333333333 167.259 > 4 12 Er 0.33333333333333 0.66666666666667 0.66666666666667 167.259 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.187608423180452 0.000000000000000 0.000000000000000 b -6.593804211590226 11.420803909635914 0.000000000000000 c 0.000000000000000 0.000000000000000 24.363024489999997 Atomic positions (fractional): *1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 *28 Te 0.11111111111111 0.22222222222222 0.93086999929947 127.600 > 2 29 Te 0.44444444444444 0.22222222222222 0.93086999929947 127.600 > 2 30 Te 0.77777777777778 0.22222222222222 0.93086999929947 127.600 > 2 31 Te 0.11111111111111 0.55555555555556 0.93086999929947 127.600 > 2 32 Te 0.44444444444444 0.55555555555556 0.93086999929947 127.600 > 2 33 Te 0.77777777777778 0.55555555555556 0.93086999929947 127.600 > 2 34 Te 0.11111111111111 0.88888888888889 0.93086999929947 127.600 > 2 35 Te 0.44444444444444 0.88888888888889 0.93086999929947 127.600 > 2 36 Te 0.77777777777778 0.88888888888889 0.93086999929947 127.600 > 2 37 Te 0.00000000000000 0.00000000000000 0.73579666736720 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.73579666736720 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.73579666736720 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.73579666736720 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.73579666736720 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.73579666736720 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.73579666736720 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.73579666736720 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.73579666736720 127.600 > 3 46 Te 0.00000000000000 0.00000000000000 0.26420333263280 127.600 > 2 47 Te 0.33333333333333 0.00000000000000 0.26420333263280 127.600 > 2 48 Te 0.66666666666667 0.00000000000000 0.26420333263280 127.600 > 2 49 Te 0.00000000000000 0.33333333333333 0.26420333263280 127.600 > 2 50 Te 0.33333333333333 0.33333333333333 0.26420333263280 127.600 > 2 51 Te 0.66666666666667 0.33333333333333 0.26420333263280 127.600 > 2 52 Te 0.00000000000000 0.66666666666667 0.26420333263280 127.600 > 2 53 Te 0.33333333333333 0.66666666666667 0.26420333263280 127.600 > 2 54 Te 0.66666666666667 0.66666666666667 0.26420333263280 127.600 > 2 55 Te 0.22222222222222 0.11111111111111 0.06913000070053 127.600 > 3 56 Te 0.55555555555556 0.11111111111111 0.06913000070053 127.600 > 3 57 Te 0.88888888888889 0.11111111111111 0.06913000070053 127.600 > 3 58 Te 0.22222222222222 0.44444444444444 0.06913000070053 127.600 > 3 59 Te 0.55555555555556 0.44444444444444 0.06913000070053 127.600 > 3 60 Te 0.88888888888889 0.44444444444444 0.06913000070053 127.600 > 3 61 Te 0.22222222222222 0.77777777777778 0.06913000070053 127.600 > 3 62 Te 0.55555555555556 0.77777777777778 0.06913000070053 127.600 > 3 63 Te 0.88888888888889 0.77777777777778 0.06913000070053 127.600 > 3 64 Te 0.22222222222222 0.11111111111111 0.59753666596613 127.600 > 2 65 Te 0.55555555555556 0.11111111111111 0.59753666596613 127.600 > 2 66 Te 0.88888888888889 0.11111111111111 0.59753666596613 127.600 > 2 67 Te 0.22222222222222 0.44444444444444 0.59753666596613 127.600 > 2 68 Te 0.55555555555556 0.44444444444444 0.59753666596613 127.600 > 2 69 Te 0.88888888888889 0.44444444444444 0.59753666596613 127.600 > 2 70 Te 0.22222222222222 0.77777777777778 0.59753666596613 127.600 > 2 71 Te 0.55555555555556 0.77777777777778 0.59753666596613 127.600 > 2 72 Te 0.88888888888889 0.77777777777778 0.59753666596613 127.600 > 2 73 Te 0.11111111111111 0.22222222222222 0.40246333403386 127.600 > 3 74 Te 0.44444444444444 0.22222222222222 0.40246333403386 127.600 > 3 75 Te 0.77777777777778 0.22222222222222 0.40246333403386 127.600 > 3 76 Te 0.11111111111111 0.55555555555556 0.40246333403386 127.600 > 3 77 Te 0.44444444444444 0.55555555555556 0.40246333403386 127.600 > 3 78 Te 0.77777777777778 0.55555555555556 0.40246333403386 127.600 > 3 79 Te 0.11111111111111 0.88888888888889 0.40246333403386 127.600 > 3 80 Te 0.44444444444444 0.88888888888889 0.40246333403386 127.600 > 3 81 Te 0.77777777777778 0.88888888888889 0.40246333403386 127.600 > 3 *82 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 4 83 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 4 84 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 4 85 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 4 86 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 4 87 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 4 88 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 4 89 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 4 90 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 4 91 Er 0.22222222222222 0.11111111111111 0.33333333333333 167.259 > 4 92 Er 0.55555555555556 0.11111111111111 0.33333333333333 167.259 > 4 93 Er 0.88888888888889 0.11111111111111 0.33333333333333 167.259 > 4 94 Er 0.22222222222222 0.44444444444444 0.33333333333333 167.259 > 4 95 Er 0.55555555555556 0.44444444444444 0.33333333333333 167.259 > 4 96 Er 0.88888888888889 0.44444444444444 0.33333333333333 167.259 > 4 97 Er 0.22222222222222 0.77777777777778 0.33333333333333 167.259 > 4 98 Er 0.55555555555556 0.77777777777778 0.33333333333333 167.259 > 4 99 Er 0.88888888888889 0.77777777777778 0.33333333333333 167.259 > 4 100 Er 0.11111111111111 0.22222222222222 0.66666666666667 167.259 > 4 101 Er 0.44444444444444 0.22222222222222 0.66666666666667 167.259 > 4 102 Er 0.77777777777778 0.22222222222222 0.66666666666667 167.259 > 4 103 Er 0.11111111111111 0.55555555555556 0.66666666666667 167.259 > 4 104 Er 0.44444444444444 0.55555555555556 0.66666666666667 167.259 > 4 105 Er 0.77777777777778 0.55555555555556 0.66666666666667 167.259 > 4 106 Er 0.11111111111111 0.88888888888889 0.66666666666667 167.259 > 4 107 Er 0.44444444444444 0.88888888888889 0.66666666666667 167.259 > 4 108 Er 0.77777777777778 0.88888888888889 0.66666666666667 167.259 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1117420 -0.0000000 0.0000000 0.0000000 9.1117420 0.0000000 0.0000000 0.0000000 5.2729754 -------------------------- Born effective charges -------------------------- 1 K 1.1349032 -0.0000000 0.0000000 -0.0000000 1.1349032 0.0000000 0.0000000 0.0000000 1.8950370 2 Te -3.0938284 0.0000000 0.0000000 0.0000000 -3.0938284 0.0000000 0.0000000 0.0000000 -1.7416796 3 Te -3.0938284 0.0000000 0.0000000 0.0000000 -3.0938284 0.0000000 0.0000000 0.0000000 -1.7416796 4 Er 5.0527535 0.0000000 0.0000000 -0.0000000 5.0527535 0.0000000 0.0000000 0.0000000 1.5883222 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 2568/2568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 192 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: 97 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (215, 209), data: False |-- (54, 51), data: True |-- (64, 64), data: True |-- (97, 94), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 80 / 80 - Time: 0.097 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.105 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 2568/2568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 192 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: 97 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (215, 209), data: False |-- (54, 51), data: True |-- (64, 64), data: True |-- (97, 94), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:16:07]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.197934737196744 1.268978212181767 8.121008163333324 b -2.197934737196740 1.268978212181767 8.121008163333324 c 0.000000000000002 -2.537956424363538 8.121008163333324 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 Te 0.26420333263280 0.26420333263281 0.26420333263280 127.600 3 Te 0.73579666736720 0.73579666736720 0.73579666736720 127.600 4 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.187608423180452 0.000000000000000 0.000000000000000 b -6.593804211590226 11.420803909635914 0.000000000000000 c 0.000000000000000 0.000000000000000 24.363024489999997 Atomic positions (fractional): 1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 28 Te 0.11111111111111 0.22222222222222 0.93086999929947 127.600 > 28 29 Te 0.44444444444444 0.22222222222222 0.93086999929947 127.600 > 28 30 Te 0.77777777777778 0.22222222222222 0.93086999929947 127.600 > 28 31 Te 0.11111111111111 0.55555555555556 0.93086999929947 127.600 > 28 32 Te 0.44444444444444 0.55555555555556 0.93086999929947 127.600 > 28 33 Te 0.77777777777778 0.55555555555556 0.93086999929947 127.600 > 28 34 Te 0.11111111111111 0.88888888888889 0.93086999929947 127.600 > 28 35 Te 0.44444444444444 0.88888888888889 0.93086999929947 127.600 > 28 36 Te 0.77777777777778 0.88888888888889 0.93086999929947 127.600 > 28 37 Te 0.00000000000000 0.00000000000000 0.73579666736720 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.73579666736720 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.73579666736720 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.73579666736720 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.73579666736720 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.73579666736720 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.73579666736720 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.73579666736720 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.73579666736720 127.600 > 37 46 Te 0.00000000000000 0.00000000000000 0.26420333263280 127.600 > 28 47 Te 0.33333333333333 0.00000000000000 0.26420333263280 127.600 > 28 48 Te 0.66666666666667 0.00000000000000 0.26420333263280 127.600 > 28 49 Te 0.00000000000000 0.33333333333333 0.26420333263280 127.600 > 28 50 Te 0.33333333333333 0.33333333333333 0.26420333263280 127.600 > 28 51 Te 0.66666666666667 0.33333333333333 0.26420333263280 127.600 > 28 52 Te 0.00000000000000 0.66666666666667 0.26420333263280 127.600 > 28 53 Te 0.33333333333333 0.66666666666667 0.26420333263280 127.600 > 28 54 Te 0.66666666666667 0.66666666666667 0.26420333263280 127.600 > 28 55 Te 0.22222222222222 0.11111111111111 0.06913000070053 127.600 > 37 56 Te 0.55555555555556 0.11111111111111 0.06913000070053 127.600 > 37 57 Te 0.88888888888889 0.11111111111111 0.06913000070053 127.600 > 37 58 Te 0.22222222222222 0.44444444444444 0.06913000070053 127.600 > 37 59 Te 0.55555555555556 0.44444444444444 0.06913000070053 127.600 > 37 60 Te 0.88888888888889 0.44444444444444 0.06913000070053 127.600 > 37 61 Te 0.22222222222222 0.77777777777778 0.06913000070053 127.600 > 37 62 Te 0.55555555555556 0.77777777777778 0.06913000070053 127.600 > 37 63 Te 0.88888888888889 0.77777777777778 0.06913000070053 127.600 > 37 64 Te 0.22222222222222 0.11111111111111 0.59753666596613 127.600 > 28 65 Te 0.55555555555556 0.11111111111111 0.59753666596613 127.600 > 28 66 Te 0.88888888888889 0.11111111111111 0.59753666596613 127.600 > 28 67 Te 0.22222222222222 0.44444444444444 0.59753666596613 127.600 > 28 68 Te 0.55555555555556 0.44444444444444 0.59753666596613 127.600 > 28 69 Te 0.88888888888889 0.44444444444444 0.59753666596613 127.600 > 28 70 Te 0.22222222222222 0.77777777777778 0.59753666596613 127.600 > 28 71 Te 0.55555555555556 0.77777777777778 0.59753666596613 127.600 > 28 72 Te 0.88888888888889 0.77777777777778 0.59753666596613 127.600 > 28 73 Te 0.11111111111111 0.22222222222222 0.40246333403386 127.600 > 37 74 Te 0.44444444444444 0.22222222222222 0.40246333403386 127.600 > 37 75 Te 0.77777777777778 0.22222222222222 0.40246333403386 127.600 > 37 76 Te 0.11111111111111 0.55555555555556 0.40246333403386 127.600 > 37 77 Te 0.44444444444444 0.55555555555556 0.40246333403386 127.600 > 37 78 Te 0.77777777777778 0.55555555555556 0.40246333403386 127.600 > 37 79 Te 0.11111111111111 0.88888888888889 0.40246333403386 127.600 > 37 80 Te 0.44444444444444 0.88888888888889 0.40246333403386 127.600 > 37 81 Te 0.77777777777778 0.88888888888889 0.40246333403386 127.600 > 37 82 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 82 83 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 82 84 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 82 85 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 82 86 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 82 87 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 82 88 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 82 89 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 82 90 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 82 91 Er 0.22222222222222 0.11111111111111 0.33333333333333 167.259 > 82 92 Er 0.55555555555556 0.11111111111111 0.33333333333333 167.259 > 82 93 Er 0.88888888888889 0.11111111111111 0.33333333333333 167.259 > 82 94 Er 0.22222222222222 0.44444444444444 0.33333333333333 167.259 > 82 95 Er 0.55555555555556 0.44444444444444 0.33333333333333 167.259 > 82 96 Er 0.88888888888889 0.44444444444444 0.33333333333333 167.259 > 82 97 Er 0.22222222222222 0.77777777777778 0.33333333333333 167.259 > 82 98 Er 0.55555555555556 0.77777777777778 0.33333333333333 167.259 > 82 99 Er 0.88888888888889 0.77777777777778 0.33333333333333 167.259 > 82 100 Er 0.11111111111111 0.22222222222222 0.66666666666667 167.259 > 82 101 Er 0.44444444444444 0.22222222222222 0.66666666666667 167.259 > 82 102 Er 0.77777777777778 0.22222222222222 0.66666666666667 167.259 > 82 103 Er 0.11111111111111 0.55555555555556 0.66666666666667 167.259 > 82 104 Er 0.44444444444444 0.55555555555556 0.66666666666667 167.259 > 82 105 Er 0.77777777777778 0.55555555555556 0.66666666666667 167.259 > 82 106 Er 0.11111111111111 0.88888888888889 0.66666666666667 167.259 > 82 107 Er 0.44444444444444 0.88888888888889 0.66666666666667 167.259 > 82 108 Er 0.77777777777778 0.88888888888889 0.66666666666667 167.259 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1117420 -0.0000000 0.0000000 0.0000000 9.1117420 0.0000000 0.0000000 0.0000000 5.2729754 -------------------------- Born effective charges -------------------------- 1 K 1.1349032 -0.0000000 0.0000000 -0.0000000 1.1349032 0.0000000 0.0000000 0.0000000 1.8950370 2 Te -3.0938284 0.0000000 0.0000000 0.0000000 -3.0938284 0.0000000 0.0000000 0.0000000 -1.7416796 3 Te -3.0938284 0.0000000 0.0000000 0.0000000 -3.0938284 0.0000000 0.0000000 0.0000000 -1.7416796 4 Er 5.0527535 0.0000000 0.0000000 -0.0000000 5.0527535 0.0000000 0.0000000 0.0000000 1.5883222 ---------------------------------------------------------------------------- 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[ 28, 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[ 82, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 2026-01-07 23:16:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:16:13]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.197934737196744 1.268978212181767 8.121008163333324 b -2.197934737196740 1.268978212181767 8.121008163333324 c 0.000000000000002 -2.537956424363538 8.121008163333324 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 Te 0.26420333263280 0.26420333263281 0.26420333263280 127.600 3 Te 0.73579666736720 0.73579666736720 0.73579666736720 127.600 4 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.187608423180452 0.000000000000000 0.000000000000000 b -6.593804211590226 11.420803909635914 0.000000000000000 c 0.000000000000000 0.000000000000000 24.363024489999997 Atomic positions (fractional): 1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 28 Te 0.11111111111111 0.22222222222222 0.93086999929947 127.600 > 28 29 Te 0.44444444444444 0.22222222222222 0.93086999929947 127.600 > 28 30 Te 0.77777777777778 0.22222222222222 0.93086999929947 127.600 > 28 31 Te 0.11111111111111 0.55555555555556 0.93086999929947 127.600 > 28 32 Te 0.44444444444444 0.55555555555556 0.93086999929947 127.600 > 28 33 Te 0.77777777777778 0.55555555555556 0.93086999929947 127.600 > 28 34 Te 0.11111111111111 0.88888888888889 0.93086999929947 127.600 > 28 35 Te 0.44444444444444 0.88888888888889 0.93086999929947 127.600 > 28 36 Te 0.77777777777778 0.88888888888889 0.93086999929947 127.600 > 28 37 Te 0.00000000000000 0.00000000000000 0.73579666736720 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.73579666736720 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.73579666736720 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.73579666736720 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.73579666736720 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.73579666736720 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.73579666736720 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.73579666736720 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.73579666736720 127.600 > 37 46 Te 0.00000000000000 0.00000000000000 0.26420333263280 127.600 > 28 47 Te 0.33333333333333 0.00000000000000 0.26420333263280 127.600 > 28 48 Te 0.66666666666667 0.00000000000000 0.26420333263280 127.600 > 28 49 Te 0.00000000000000 0.33333333333333 0.26420333263280 127.600 > 28 50 Te 0.33333333333333 0.33333333333333 0.26420333263280 127.600 > 28 51 Te 0.66666666666667 0.33333333333333 0.26420333263280 127.600 > 28 52 Te 0.00000000000000 0.66666666666667 0.26420333263280 127.600 > 28 53 Te 0.33333333333333 0.66666666666667 0.26420333263280 127.600 > 28 54 Te 0.66666666666667 0.66666666666667 0.26420333263280 127.600 > 28 55 Te 0.22222222222222 0.11111111111111 0.06913000070053 127.600 > 37 56 Te 0.55555555555556 0.11111111111111 0.06913000070053 127.600 > 37 57 Te 0.88888888888889 0.11111111111111 0.06913000070053 127.600 > 37 58 Te 0.22222222222222 0.44444444444444 0.06913000070053 127.600 > 37 59 Te 0.55555555555556 0.44444444444444 0.06913000070053 127.600 > 37 60 Te 0.88888888888889 0.44444444444444 0.06913000070053 127.600 > 37 61 Te 0.22222222222222 0.77777777777778 0.06913000070053 127.600 > 37 62 Te 0.55555555555556 0.77777777777778 0.06913000070053 127.600 > 37 63 Te 0.88888888888889 0.77777777777778 0.06913000070053 127.600 > 37 64 Te 0.22222222222222 0.11111111111111 0.59753666596613 127.600 > 28 65 Te 0.55555555555556 0.11111111111111 0.59753666596613 127.600 > 28 66 Te 0.88888888888889 0.11111111111111 0.59753666596613 127.600 > 28 67 Te 0.22222222222222 0.44444444444444 0.59753666596613 127.600 > 28 68 Te 0.55555555555556 0.44444444444444 0.59753666596613 127.600 > 28 69 Te 0.88888888888889 0.44444444444444 0.59753666596613 127.600 > 28 70 Te 0.22222222222222 0.77777777777778 0.59753666596613 127.600 > 28 71 Te 0.55555555555556 0.77777777777778 0.59753666596613 127.600 > 28 72 Te 0.88888888888889 0.77777777777778 0.59753666596613 127.600 > 28 73 Te 0.11111111111111 0.22222222222222 0.40246333403386 127.600 > 37 74 Te 0.44444444444444 0.22222222222222 0.40246333403386 127.600 > 37 75 Te 0.77777777777778 0.22222222222222 0.40246333403386 127.600 > 37 76 Te 0.11111111111111 0.55555555555556 0.40246333403386 127.600 > 37 77 Te 0.44444444444444 0.55555555555556 0.40246333403386 127.600 > 37 78 Te 0.77777777777778 0.55555555555556 0.40246333403386 127.600 > 37 79 Te 0.11111111111111 0.88888888888889 0.40246333403386 127.600 > 37 80 Te 0.44444444444444 0.88888888888889 0.40246333403386 127.600 > 37 81 Te 0.77777777777778 0.88888888888889 0.40246333403386 127.600 > 37 82 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 82 83 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 82 84 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 82 85 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 82 86 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 82 87 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 82 88 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 82 89 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 82 90 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 82 91 Er 0.22222222222222 0.11111111111111 0.33333333333333 167.259 > 82 92 Er 0.55555555555556 0.11111111111111 0.33333333333333 167.259 > 82 93 Er 0.88888888888889 0.11111111111111 0.33333333333333 167.259 > 82 94 Er 0.22222222222222 0.44444444444444 0.33333333333333 167.259 > 82 95 Er 0.55555555555556 0.44444444444444 0.33333333333333 167.259 > 82 96 Er 0.88888888888889 0.44444444444444 0.33333333333333 167.259 > 82 97 Er 0.22222222222222 0.77777777777778 0.33333333333333 167.259 > 82 98 Er 0.55555555555556 0.77777777777778 0.33333333333333 167.259 > 82 99 Er 0.88888888888889 0.77777777777778 0.33333333333333 167.259 > 82 100 Er 0.11111111111111 0.22222222222222 0.66666666666667 167.259 > 82 101 Er 0.44444444444444 0.22222222222222 0.66666666666667 167.259 > 82 102 Er 0.77777777777778 0.22222222222222 0.66666666666667 167.259 > 82 103 Er 0.11111111111111 0.55555555555556 0.66666666666667 167.259 > 82 104 Er 0.44444444444444 0.55555555555556 0.66666666666667 167.259 > 82 105 Er 0.77777777777778 0.55555555555556 0.66666666666667 167.259 > 82 106 Er 0.11111111111111 0.88888888888889 0.66666666666667 167.259 > 82 107 Er 0.44444444444444 0.88888888888889 0.66666666666667 167.259 > 82 108 Er 0.77777777777778 0.88888888888889 0.66666666666667 167.259 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1117420 -0.0000000 0.0000000 0.0000000 9.1117420 0.0000000 0.0000000 0.0000000 5.2729754 -------------------------- Born effective charges -------------------------- 1 K 1.1349032 -0.0000000 0.0000000 -0.0000000 1.1349032 0.0000000 0.0000000 0.0000000 1.8950370 2 Te -3.0938284 0.0000000 0.0000000 0.0000000 -3.0938284 0.0000000 0.0000000 0.0000000 -1.7416796 3 Te -3.0938284 0.0000000 0.0000000 0.0000000 -3.0938284 0.0000000 0.0000000 0.0000000 -1.7416796 4 Er 5.0527535 0.0000000 0.0000000 -0.0000000 5.0527535 0.0000000 0.0000000 0.0000000 1.5883222 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] 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: 0.81, Number of G-points: 313, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/231) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 231 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 2.609 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/231) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 13.302 7.680 -5.423) 16.289 0.343 ( 15.584 8.997 -5.544) 18.830 0.685 ( 26.953 15.561 10.344) 32.797 2.578 ( -3.336 -1.926 6.556) 7.604 2.602 ( -1.098 -0.634 -10.240) 10.318 2.857 ( 2.837 1.638 -6.556) 7.329 2.952 ( 6.458 3.729 9.846) 12.352 3.297 ( 0.251 0.145 1.667) 1.692 3.565 ( 0.100 0.058 -3.811) 3.813 3.879 ( 0.128 0.074 -1.911) 1.917 4.344 ( -6.025 -3.479 0.514) 6.977 4.722 ( -3.088 -1.783 -0.402) 3.588 ======================= Grid point 2 (3/231) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 14.379 8.302 -5.557) 17.508 0.688 ( 15.455 8.923 -6.771) 19.087 1.291 ( 21.978 12.689 4.516) 25.777 2.509 ( -4.380 -2.529 8.626) 9.999 2.571 ( 1.437 0.829 -7.871) 8.044 2.914 ( 3.999 2.309 -8.425) 9.607 3.119 ( 3.590 2.073 12.950) 13.597 3.312 ( 0.443 0.256 2.763) 2.810 3.579 ( 2.850 1.646 -5.391) 6.317 3.878 ( -0.260 -0.150 2.579) 2.597 4.145 ( -10.917 -6.303 1.948) 12.755 4.619 ( -4.611 -2.662 -6.749) 8.597 ======================= Grid point 3 (4/231) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 14.727 8.502 -5.778) 17.960 1.007 ( 13.511 7.801 -8.205) 17.628 1.686 ( 11.520 6.651 -5.447) 14.374 2.437 ( -3.986 -2.301 8.896) 10.016 2.670 ( 8.564 4.944 3.253) 10.410 2.986 ( 4.374 2.525 -8.244) 9.668 3.171 ( -2.734 -1.579 14.773) 15.107 3.333 ( 0.494 0.285 3.132) 3.183 3.666 ( 5.612 3.240 -5.292) 8.367 3.813 ( -11.168 -6.448 3.744) 13.429 3.931 ( -2.571 -1.484 -0.433) 3.000 4.477 ( -4.924 -2.843 -9.961) 11.470 ======================= Grid point 4 (5/231) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 13.310 7.684 -5.807) 16.429 1.249 ( 9.223 5.325 -8.296) 13.499 1.852 ( 6.605 3.814 -6.641) 10.113 2.383 ( -2.999 -1.732 8.398) 9.084 2.944 ( 9.500 5.485 10.194) 14.975 3.063 ( 4.192 2.420 -7.214) 8.688 3.117 ( -3.666 -2.117 13.783) 14.419 3.353 ( 0.301 0.174 2.965) 2.985 3.497 ( -14.445 -8.340 0.772) 16.698 3.784 ( 5.214 3.010 -4.538) 7.539 3.904 ( -0.887 -0.512 -3.750) 3.887 4.348 ( -3.300 -1.905 -8.283) 9.117 ======================= Grid point 5 (6/231) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 5.435 3.138 -4.437) 7.686 1.482 ( 9.612 5.550 -4.916) 12.139 2.011 ( 8.179 4.722 -2.293) 9.718 2.349 ( -1.974 -1.140 6.665) 7.044 2.931 ( -7.455 -4.304 10.600) 13.655 3.132 ( 3.272 1.889 -5.331) 6.534 3.168 ( -12.042 -6.952 -1.095) 13.947 3.285 ( 7.460 4.307 6.867) 11.016 3.364 ( -0.058 -0.033 2.390) 2.391 3.823 ( -0.261 -0.151 -5.118) 5.127 3.928 ( 4.621 2.668 -3.607) 6.441 4.262 ( -2.889 -1.668 -4.181) 5.348 ======================= Grid point 6 (7/231) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 2.348 1.355 -0.805) 2.828 1.629 ( 3.599 2.078 -2.091) 4.653 2.182 ( 5.224 3.016 0.405) 6.046 2.332 ( -0.764 -0.441 2.717) 2.856 2.801 ( -4.231 -2.443 1.465) 5.101 2.933 ( -6.124 -3.536 0.563) 7.094 3.175 ( 1.318 0.761 -2.104) 2.597 3.366 ( -0.146 -0.084 1.036) 1.050 3.412 ( 1.935 1.117 1.915) 2.943 3.819 ( 0.702 0.405 -1.895) 2.062 4.041 ( 5.243 3.027 -0.554) 6.079 4.169 ( -4.325 -2.497 -1.744) 5.290 ======================= Grid point 14 (8/231) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 14.731 12.497) 19.317 0.411 ( -0.000 18.737 5.613) 19.560 0.642 ( -0.000 30.039 3.631) 30.258 2.502 ( -0.000 -5.166 -8.902) 10.292 2.680 ( 0.000 1.256 4.313) 4.492 2.873 ( -0.000 4.617 -5.191) 6.947 2.926 ( 0.000 4.383 7.492) 8.680 3.280 ( -0.000 -0.443 -1.861) 1.913 3.548 ( -0.000 0.484 -7.064) 7.080 3.852 ( -0.000 1.812 -6.843) 7.079 4.336 ( 0.000 -6.744 -0.021) 6.744 4.764 ( 0.000 -3.653 6.837) 7.752 ======================= Grid point 15 (9/231) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.452 14.339 8.356) 16.603 0.706 ( 5.283 20.178 -2.933) 21.063 1.130 ( 16.557 21.554 5.336) 27.698 2.460 ( 4.058 -4.374 -7.997) 9.977 2.633 ( -6.393 1.032 6.723) 9.335 2.887 ( 0.272 4.065 -8.838) 9.732 3.085 ( 6.836 2.737 10.294) 12.657 3.287 ( 1.666 -1.386 -0.256) 2.183 3.546 ( 1.132 2.659 -7.437) 7.978 3.870 ( 1.753 -0.170 -0.979) 2.015 4.217 ( -4.675 -9.363 1.765) 10.613 4.674 ( -6.500 -2.938 0.039) 7.134 ======================= Grid point 16 (10/231) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 9.468 11.034 1.604) 14.627 0.982 ( 5.896 17.172 -5.471) 18.962 1.569 ( 11.313 13.439 -3.254) 17.865 2.526 ( 3.186 -0.080 3.555) 4.774 2.564 ( 0.415 1.112 4.606) 4.756 2.918 ( 3.009 2.378 -9.345) 10.101 3.216 ( 1.962 -0.609 12.281) 12.451 3.298 ( 1.597 -2.778 1.568) 3.567 3.607 ( 3.659 5.126 -6.518) 9.064 3.895 ( 0.322 0.209 1.543) 1.590 4.008 ( -8.901 -7.886 1.844) 12.034 4.501 ( -7.129 -4.457 -6.583) 10.678 ======================= Grid point 17 (11/231) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 12.073 8.343 -2.786) 14.937 1.212 ( 5.721 11.691 -5.978) 14.323 1.787 ( 5.299 8.090 -7.275) 12.102 2.478 ( -4.852 0.714 7.562) 9.013 2.808 ( 13.584 4.207 6.150) 15.493 2.990 ( 5.293 3.331 -6.234) 8.830 3.225 ( -3.445 -1.850 13.225) 13.792 3.281 ( 0.681 -6.637 1.838) 6.921 3.716 ( 3.528 4.625 -5.402) 7.939 3.741 ( -12.069 -1.714 2.306) 12.407 3.914 ( -1.741 -0.215 -1.322) 2.196 4.325 ( -3.125 -5.793 -9.193) 11.306 ======================= Grid point 18 (12/231) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 9.622 4.795 -5.448) 12.052 1.399 ( 6.592 8.224 -3.075) 10.979 1.937 ( 5.488 6.703 -2.164) 8.929 2.441 ( -3.688 2.985 5.260) 7.084 2.991 ( 3.495 -2.686 -0.621) 4.452 3.118 ( -2.465 2.469 5.901) 6.855 3.184 ( -1.351 -10.729 -1.210) 10.881 3.227 ( 5.303 5.314 9.285) 11.940 3.533 ( -11.724 4.795 2.120) 12.843 3.802 ( 0.737 0.193 -5.112) 5.168 3.871 ( 1.773 1.445 -4.921) 5.427 4.232 ( 0.551 -5.046 -5.263) 7.312 ======================= Grid point 19 (13/231) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 5.713 2.042 -3.375) 6.943 1.578 ( 5.367 6.101 -2.122) 8.398 2.084 ( 5.336 1.522 2.971) 6.294 2.446 ( -3.010 7.953 0.653) 8.529 2.869 ( -6.794 -6.970 -0.202) 9.736 3.025 ( -7.698 -2.783 7.312) 10.976 3.166 ( 3.424 3.361 -6.614) 8.171 3.376 ( 0.826 1.343 2.986) 3.377 3.441 ( -4.055 3.774 3.246) 6.420 3.789 ( 1.951 -0.246 -2.834) 3.450 3.963 ( 5.585 2.293 -1.926) 6.337 4.172 ( -0.870 -4.928 -2.556) 5.619 ======================= Grid point 20 (14/231) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 1.144 -0.751 -1.659) 2.150 1.664 ( -0.393 2.193 -0.450) 2.273 2.129 ( 0.770 -4.898 -0.555) 4.989 2.477 ( -5.306 10.490 -1.984) 11.922 2.766 ( 1.777 -1.720 1.800) 3.059 2.922 ( -3.870 2.088 1.956) 4.813 3.233 ( -0.487 5.877 -2.257) 6.314 3.349 ( -0.235 -2.525 1.235) 2.821 3.444 ( -1.738 1.511 0.270) 2.319 3.818 ( 0.914 -0.430 1.016) 1.433 4.066 ( 0.441 -2.236 -0.994) 2.486 4.100 ( 2.979 -1.740 0.640) 3.509 ======================= Grid point 21 (15/231) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -2.609 -3.207 1.067) 4.269 1.599 ( -7.029 -2.409 2.253) 7.764 2.048 ( -1.737 -5.348 -4.274) 7.063 2.447 ( -8.108 8.732 0.168) 11.917 2.850 ( 4.496 3.827 -3.522) 6.875 2.984 ( 7.820 1.449 -1.503) 8.094 3.224 ( -3.762 0.106 5.441) 6.615 3.342 ( -3.601 -0.301 -3.988) 5.381 3.412 ( -1.405 4.860 -2.774) 5.770 3.825 ( 0.797 -1.140 4.343) 4.560 3.978 ( -3.357 -3.317 1.340) 4.905 4.196 ( 5.570 -1.451 2.502) 6.277 ======================= Grid point 22 (16/231) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -8.024 -7.000 6.737) 12.601 1.425 ( -8.414 -2.525 2.321) 9.086 1.952 ( -4.292 -1.883 1.023) 4.797 2.405 ( -4.576 6.675 -2.243) 8.398 2.935 ( 1.753 1.319 -10.341) 10.571 3.091 ( 0.757 -1.650 -1.578) 2.406 3.149 ( -6.788 -3.279 -6.245) 9.789 3.214 ( 2.923 -3.445 4.550) 6.412 3.510 ( 2.250 12.602 -2.687) 13.080 3.844 ( -1.606 -1.008 3.665) 4.126 3.914 ( -0.964 -0.775 4.076) 4.259 4.283 ( 6.019 -2.693 5.346) 8.489 ======================= Grid point 23 (17/231) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -13.557 -9.310 5.585) 17.369 1.265 ( -11.508 -0.356 4.955) 12.534 1.852 ( -8.495 -0.966 6.167) 10.541 2.413 ( -0.303 5.730 -5.731) 8.109 2.745 ( -9.849 -7.925 -6.112) 14.041 3.057 ( -3.296 -2.168 6.012) 7.191 3.096 ( 2.357 3.137 -12.530) 13.130 3.267 ( 4.379 -3.752 -1.260) 5.903 3.717 ( 7.839 10.583 -2.531) 13.411 3.760 ( -5.728 -1.704 3.378) 6.865 3.925 ( -0.275 0.200 1.176) 1.225 4.405 ( 7.750 -1.209 7.485) 10.842 ======================= Grid point 24 (18/231) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -14.569 -7.544 3.506) 16.776 1.030 ( -17.187 1.225 4.414) 17.787 1.587 ( -21.084 -3.939 0.731) 21.462 2.466 ( 1.920 5.308 -7.401) 9.308 2.568 ( -1.226 -5.644 3.941) 6.992 3.008 ( -3.478 -0.340 9.100) 9.748 3.094 ( -0.435 -0.346 -12.773) 12.785 3.284 ( 1.507 -1.574 -1.599) 2.703 3.651 ( -5.371 -0.971 2.414) 5.968 3.878 ( -0.213 1.562 -1.978) 2.529 3.997 ( 10.412 3.424 -0.376) 10.967 4.556 ( 7.111 0.400 4.853) 8.618 ======================= Grid point 25 (19/231) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -14.007 -0.000 0.000) 14.007 0.722 ( -19.860 -0.000 0.000) 19.860 1.102 ( -29.240 -0.000 0.000) 29.240 2.521 ( 2.532 0.000 -0.000) 2.532 2.577 ( 3.078 0.000 -0.000) 3.078 2.970 ( -4.807 -0.000 0.000) 4.807 2.997 ( -5.171 -0.000 0.000) 5.171 3.288 ( 0.383 0.000 -0.000) 0.383 3.584 ( -2.020 -0.000 0.000) 2.020 3.872 ( 0.154 0.000 -0.000) 0.154 4.210 ( 10.526 0.000 -0.000) 10.526 4.673 ( 4.746 0.000 -0.000) 4.746 ======================= Grid point 28 (20/231) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -0.000 15.192 9.844) 18.102 0.824 ( -0.000 18.564 4.696) 19.149 1.244 ( -0.000 27.315 1.828) 27.376 2.341 ( -0.000 -4.706 -8.388) 9.618 2.732 ( 0.000 0.544 3.598) 3.639 2.903 ( -0.000 0.691 -4.443) 4.496 3.057 ( 0.000 3.892 6.054) 7.197 3.257 ( -0.000 -0.103 -2.659) 2.661 3.551 ( -0.000 5.075 -7.306) 8.896 3.835 ( -0.000 -1.045 -2.393) 2.611 4.154 ( 0.000 -11.314 3.110) 11.734 4.714 ( 0.000 -4.161 2.400) 4.804 ======================= Grid point 29 (21/231) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -3.914 16.921 9.506) 19.800 1.063 ( 3.124 15.725 -1.041) 16.066 1.571 ( 5.971 19.956 -2.422) 20.970 2.357 ( 8.832 -1.540 -3.372) 9.579 2.691 ( -5.396 0.362 6.020) 8.093 2.870 ( 0.255 -0.497 -7.225) 7.246 3.169 ( 4.751 -0.373 5.406) 7.206 3.264 ( 1.216 0.217 1.066) 1.631 3.605 ( 1.441 7.224 -6.248) 9.659 3.841 ( 3.563 -3.277 -2.045) 5.255 4.026 ( -3.393 -8.952 2.959) 10.020 4.599 ( -8.026 -4.337 -0.577) 9.141 ======================= Grid point 30 (22/231) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.700 16.030 6.401) 17.275 1.232 ( 2.798 9.923 -4.397) 11.209 1.787 ( 3.351 11.762 -6.861) 14.023 2.557 ( 6.619 0.222 2.274) 7.003 2.644 ( 2.397 2.330 4.508) 5.612 2.906 ( 5.780 2.884 -3.796) 7.492 3.188 ( 0.595 -5.600 0.831) 5.693 3.307 ( -0.024 0.551 9.040) 9.056 3.698 ( 2.581 7.108 -5.137) 9.142 3.821 ( -0.877 -8.344 -0.273) 8.394 3.933 ( -0.624 0.264 -0.159) 0.696 4.368 ( -11.046 -5.071 -4.341) 12.906 ======================= Grid point 31 (23/231) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 2.651 10.965 1.300) 11.356 1.373 ( 5.130 8.211 -1.450) 9.790 1.928 ( 3.481 7.548 -1.788) 8.502 2.550 ( -3.327 3.583 2.548) 5.513 2.819 ( 11.017 -1.808 -7.249) 13.311 3.100 ( -1.622 -8.766 -0.672) 8.940 3.118 ( 8.518 7.198 6.743) 13.032 3.315 ( -3.628 2.187 11.223) 11.995 3.711 ( -3.487 -2.589 -0.721) 4.403 3.786 ( 1.358 4.182 -4.072) 5.993 3.908 ( -5.137 1.440 -3.103) 6.172 4.148 ( -2.794 -6.746 -4.890) 8.788 ======================= Grid point 32 (24/231) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 3.400 5.872 -0.435) 6.799 1.559 ( 5.133 8.876 0.951) 10.297 2.045 ( 3.475 2.089 4.649) 6.168 2.570 ( -1.737 9.063 -2.611) 9.590 2.879 ( -3.269 -7.048 -3.290) 8.438 3.008 ( 7.463 -3.886 -6.135) 10.413 3.227 ( -6.335 3.814 9.661) 12.166 3.375 ( 2.566 3.666 3.964) 5.978 3.636 ( -9.299 3.738 1.991) 10.218 3.732 ( 0.975 -2.322 -4.044) 4.764 3.906 ( 2.593 3.291 -2.644) 4.954 4.089 ( 2.334 -6.500 -2.659) 7.401 ======================= Grid point 33 (25/231) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 1.577 2.351 -1.052) 3.020 1.697 ( 1.040 5.781 0.818) 5.931 2.100 ( 0.008 -2.159 4.054) 4.593 2.634 ( -1.919 10.241 -6.898) 12.496 2.726 ( -1.442 -3.862 -0.735) 4.187 3.089 ( -4.512 3.389 4.694) 7.340 3.199 ( 3.882 2.844 -3.206) 5.782 3.382 ( -3.061 -1.005 0.249) 3.231 3.526 ( -5.620 2.445 3.249) 6.937 3.786 ( 2.954 0.329 0.686) 3.051 3.989 ( 4.699 0.862 -0.273) 4.785 4.043 ( 0.548 -6.088 -1.993) 6.430 ======================= Grid point 34 (26/231) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -1.698 -1.131 -1.524) 2.547 1.705 ( -4.985 1.252 1.832) 5.456 2.020 ( -3.236 -4.140 -3.525) 6.328 2.676 ( -3.321 10.641 -4.485) 12.015 2.764 ( 4.935 -0.053 3.382) 5.983 3.010 ( -6.535 4.943 -0.638) 8.219 3.282 ( -2.255 -4.783 3.387) 6.279 3.368 ( 3.519 7.110 -1.588) 8.091 3.484 ( -3.176 3.047 -0.325) 4.414 3.803 ( 0.468 -2.502 2.426) 3.516 3.981 ( -0.718 -3.329 -1.073) 3.571 4.078 ( 5.430 -2.610 1.491) 6.207 ======================= Grid point 35 (27/231) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -2.965 -2.754 1.081) 4.189 1.562 ( -10.196 -2.279 1.738) 10.591 1.951 ( 0.090 -1.601 -4.090) 4.393 2.641 ( -10.445 8.774 2.967) 13.960 2.887 ( 5.253 1.683 -3.137) 6.345 2.991 ( 2.220 0.663 -5.114) 5.614 3.184 ( -4.182 -3.446 2.789) 6.094 3.314 ( -9.439 -1.808 0.136) 9.612 3.581 ( 2.573 10.746 -3.729) 11.662 3.827 ( 3.677 -1.369 4.893) 6.272 3.942 ( -1.456 -0.484 1.008) 1.836 4.137 ( 6.055 -5.741 2.194) 8.628 ======================= Grid point 36 (28/231) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -11.960 -3.559 3.156) 12.871 1.400 ( -5.476 -0.838 0.593) 5.571 1.939 ( -0.659 -0.086 -0.077) 0.669 2.556 ( -8.345 6.728 2.470) 11.001 2.823 ( -8.620 -5.241 -5.899) 11.687 3.067 ( 4.027 -0.619 -1.445) 4.323 3.109 ( -3.937 3.687 -7.742) 9.436 3.165 ( -0.496 -4.532 6.767) 8.160 3.702 ( 3.451 5.897 -1.689) 7.038 3.840 ( -3.248 -0.618 1.357) 3.574 3.949 ( -0.577 2.107 1.106) 2.449 4.232 ( 10.404 -4.029 3.430) 11.672 ======================= Grid point 37 (29/231) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -15.545 -0.000 0.000) 15.545 1.278 ( -9.826 -0.000 0.000) 9.826 1.866 ( -10.008 -0.000 0.000) 10.008 2.504 ( -2.961 -0.000 0.000) 2.961 2.595 ( -7.975 -0.000 0.000) 7.975 3.059 ( -1.717 -0.000 0.000) 1.717 3.080 ( -0.375 -0.000 0.000) 0.375 3.222 ( 4.303 0.000 -0.000) 4.303 3.753 ( -5.945 -0.000 0.000) 5.945 3.826 ( 7.437 0.000 -0.000) 7.437 3.932 ( -1.656 -0.000 0.000) 1.656 4.411 ( 10.184 0.000 -0.000) 10.184 ======================= Grid point 42 (30/231) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.000 13.844 4.655) 14.605 1.198 ( -0.000 15.382 2.752) 15.626 1.734 ( -0.000 19.758 -2.128) 19.872 2.232 ( -0.000 -1.562 -3.936) 4.234 2.745 ( -0.000 1.232 0.022) 1.233 2.848 ( 0.000 -5.232 2.619) 5.851 3.131 ( -0.000 0.992 -0.691) 1.209 3.269 ( -0.000 2.438 1.279) 2.753 3.654 ( -0.000 7.715 -5.314) 9.368 3.734 ( 0.000 -8.326 -1.290) 8.425 3.995 ( 0.000 -4.451 2.703) 5.207 4.625 ( 0.000 -5.372 -0.225) 5.376 ======================= Grid point 43 (31/231) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 0.374 13.655 3.482) 14.097 1.307 ( -3.112 9.875 -0.588) 10.370 1.867 ( -0.857 11.358 -4.891) 12.396 2.346 ( 11.738 0.701 -1.868) 11.906 2.731 ( -4.607 -1.823 5.837) 7.656 2.838 ( 4.645 4.214 -0.167) 6.274 3.136 ( 0.400 -2.629 -2.276) 3.501 3.324 ( 1.769 2.674 5.071) 6.000 3.660 ( 4.407 -10.514 -0.909) 11.437 3.738 ( 0.657 7.447 -4.122) 8.537 3.958 ( -1.727 -0.607 0.412) 1.877 4.492 ( -8.048 -5.432 -1.781) 9.872 ======================= Grid point 44 (32/231) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -0.550 4.491 -2.147) 5.008 1.419 ( 1.146 15.023 5.447) 16.021 1.946 ( 1.479 4.956 -0.503) 5.197 2.538 ( 11.763 -1.005 -7.060) 13.756 2.661 ( -2.604 0.989 -0.035) 2.786 3.059 ( 3.674 3.072 2.677) 5.487 3.069 ( 2.710 0.713 3.222) 4.270 3.396 ( 0.820 3.030 7.115) 7.776 3.635 ( 3.942 -8.979 -1.641) 9.943 3.809 ( 0.554 6.023 -3.427) 6.952 3.932 ( -0.432 -0.079 -2.217) 2.260 4.248 ( -12.306 -4.655 -2.590) 13.410 ======================= Grid point 45 (33/231) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 2.021 4.928 2.040) 5.704 1.610 ( 2.072 13.278 4.674) 14.228 2.013 ( 3.039 -0.476 4.586) 5.523 2.671 ( 0.630 5.442 -4.847) 7.315 2.713 ( 11.165 0.755 -8.580) 14.101 2.917 ( -4.912 -7.986 -1.639) 9.518 3.308 ( 4.966 6.052 6.478) 10.161 3.453 ( -2.921 4.375 7.867) 9.464 3.614 ( 4.390 -4.369 -2.831) 6.810 3.826 ( -4.178 1.381 -1.511) 4.653 3.929 ( 0.606 1.217 -3.583) 3.833 4.008 ( -6.417 -4.193 -1.459) 7.803 ======================= Grid point 46 (34/231) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 0.562 4.128 2.806) 5.023 1.765 ( 0.126 9.532 3.347) 10.103 2.076 ( 2.873 -1.715 5.923) 6.803 2.691 ( -4.888 -4.668 -4.393) 8.061 2.756 ( 1.615 6.045 -6.623) 9.111 2.939 ( 12.193 2.319 -5.846) 13.720 3.374 ( -8.698 0.213 2.119) 8.955 3.396 ( -0.516 2.361 4.486) 5.096 3.683 ( -7.578 -0.453 2.329) 7.940 3.725 ( 4.703 2.210 1.758) 5.485 3.939 ( 2.086 -5.901 -2.433) 6.715 3.956 ( 1.183 2.148 -1.796) 3.040 ======================= Grid point 47 (35/231) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -2.905 1.394 0.840) 3.330 1.815 ( -3.718 4.826 2.459) 6.570 2.049 ( -4.424 -3.761 -0.828) 5.865 2.628 ( 4.443 -1.475 -0.221) 4.687 2.839 ( -0.166 9.365 -6.094) 11.174 3.175 ( 11.131 1.337 -1.694) 11.339 3.214 ( -9.446 1.695 0.619) 9.617 3.387 ( -2.350 -0.058 3.582) 4.285 3.585 ( -4.549 2.279 2.838) 5.826 3.782 ( -0.252 -2.285 0.352) 2.326 3.927 ( 3.049 -2.944 -2.108) 4.734 3.993 ( 2.101 -0.455 0.665) 2.250 ======================= Grid point 48 (36/231) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -4.237 -0.486 -0.449) 4.288 1.733 ( -9.565 0.360 1.650) 9.713 1.937 ( -1.973 -1.623 -2.620) 3.659 2.756 ( 8.594 0.206 0.568) 8.615 2.882 ( -4.585 8.916 -1.666) 10.164 3.035 ( -7.779 -3.169 -1.725) 8.575 3.245 ( -4.377 -0.075 2.859) 5.229 3.427 ( -0.795 -0.410 1.043) 1.374 3.604 ( 3.352 8.481 -2.831) 9.549 3.734 ( 2.097 -5.906 2.805) 6.866 3.953 ( 0.999 1.338 -1.184) 2.047 4.014 ( 2.268 -4.071 1.347) 4.851 ======================= Grid point 49 (37/231) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -3.366 -0.000 0.000) 3.366 1.542 ( -11.291 -0.000 0.000) 11.291 1.924 ( 0.959 0.000 -0.000) 0.959 2.777 ( -10.256 -0.000 0.000) 10.256 2.900 ( -4.055 -0.000 0.000) 4.055 2.934 ( 7.760 0.000 -0.000) 7.760 3.175 ( -3.355 -0.000 0.000) 3.355 3.286 ( -10.985 -0.000 0.000) 10.985 3.690 ( 1.235 0.000 -0.000) 1.235 3.833 ( 5.869 0.000 -0.000) 5.869 3.982 ( -0.568 -0.000 0.000) 0.568 4.032 ( 7.048 0.000 -0.000) 7.048 ======================= Grid point 56 (38/231) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -0.000 8.727 -2.636) 9.117 1.433 ( -0.000 6.313 -2.132) 6.664 1.959 ( -0.000 4.797 -4.841) 6.815 2.257 ( 0.000 4.474 3.972) 5.983 2.742 ( 0.000 -5.677 4.473) 7.227 2.880 ( -0.000 11.292 3.611) 11.855 3.105 ( -0.000 -0.991 -5.240) 5.333 3.350 ( 0.000 3.320 3.136) 4.567 3.499 ( 0.000 -12.027 1.577) 12.130 3.801 ( -0.000 7.682 -3.470) 8.429 3.971 ( -0.000 -0.138 -0.502) 0.521 4.497 ( 0.000 -6.393 -2.133) 6.739 ======================= Grid point 57 (39/231) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -1.806 2.117 -4.801) 5.549 1.526 ( 4.635 7.482 -0.505) 8.816 1.961 ( -0.056 -0.592 -0.390) 0.711 2.369 ( 4.333 3.407 1.427) 5.694 2.712 ( -0.627 1.488 0.676) 1.750 3.053 ( -2.296 -3.697 -3.996) 5.908 3.072 ( 5.147 13.096 6.742) 15.603 3.408 ( 2.079 1.004 2.101) 3.121 3.443 ( 5.349 -8.512 2.194) 10.290 3.861 ( -0.253 6.049 -2.636) 6.604 3.949 ( -1.780 -0.260 -2.144) 2.799 4.361 ( -6.911 -5.968 -2.531) 9.476 ======================= Grid point 58 (40/231) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 3.289 1.987 0.262) 3.852 1.709 ( 5.579 9.297 2.271) 11.078 1.959 ( 2.069 -3.440 3.057) 5.046 2.465 ( 5.946 -0.409 -3.758) 7.046 2.772 ( 0.648 9.728 -2.515) 10.069 2.926 ( -4.732 -6.247 -2.698) 8.288 3.304 ( 4.369 6.815 5.779) 9.947 3.444 ( 7.547 -5.358 -1.133) 9.325 3.518 ( 2.755 2.864 5.359) 6.672 3.876 ( -2.321 1.123 -2.834) 3.831 3.909 ( -0.943 0.628 -2.166) 2.445 4.149 ( -9.926 -3.584 -2.037) 10.748 ======================= Grid point 59 (41/231) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 4.019 2.536 2.865) 5.549 1.892 ( 1.172 10.346 3.884) 11.113 1.999 ( 5.087 -2.746 5.515) 7.990 2.575 ( 10.617 -2.143 -6.853) 12.817 2.723 ( -6.645 -6.867 -3.218) 10.083 2.920 ( 1.880 12.234 -4.118) 13.045 3.336 ( 1.048 -6.388 -0.992) 6.549 3.553 ( -0.022 3.906 6.870) 7.903 3.634 ( 5.768 4.393 2.770) 7.762 3.823 ( -3.517 -0.806 -1.963) 4.108 3.848 ( -3.365 -5.153 -1.158) 6.262 4.000 ( -3.585 1.809 -1.964) 4.470 ======================= Grid point 60 (42/231) ======================= q-point: ( 0.62 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -0.315 1.187 1.661) 2.066 1.956 ( -3.731 6.387 3.229) 8.071 2.062 ( -0.273 -2.245 1.450) 2.686 2.565 ( -0.937 -3.388 -1.933) 4.012 2.764 ( 12.928 -0.245 -4.164) 13.585 3.074 ( 3.657 10.572 -3.385) 11.687 3.259 ( -0.823 -7.690 -0.012) 7.734 3.541 ( -9.139 3.869 5.006) 11.115 3.693 ( -4.637 0.611 2.448) 5.279 3.757 ( 1.042 -1.703 -0.012) 1.997 3.814 ( 5.176 -2.331 -2.951) 6.398 3.988 ( -0.397 1.045 -0.372) 1.178 ======================= Grid point 61 (43/231) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -4.505 -0.000 0.000) 4.505 1.905 ( -8.224 -0.000 0.000) 8.224 1.971 ( -3.866 -0.000 0.000) 3.866 2.617 ( 6.907 0.000 -0.000) 6.907 2.928 ( 4.273 0.000 -0.000) 4.273 3.143 ( -5.512 -0.000 0.000) 5.512 3.278 ( 11.554 0.000 -0.000) 11.554 3.381 ( -9.456 -0.000 0.000) 9.456 3.683 ( -3.343 -0.000 0.000) 3.343 3.686 ( -1.265 -0.000 0.000) 1.265 3.903 ( 4.652 0.000 -0.000) 4.652 3.988 ( -0.110 -0.000 0.000) 0.110 ======================= Grid point 70 (44/231) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -0.000 -3.988 -6.357) 7.505 1.425 ( -0.000 3.440 -5.425) 6.423 1.926 ( 0.000 -4.998 -0.060) 4.998 2.442 ( 0.000 8.636 8.843) 12.361 2.736 ( -0.000 4.549 -0.439) 4.570 3.031 ( -0.000 -2.727 -6.824) 7.349 3.189 ( -0.000 13.490 6.334) 14.903 3.285 ( 0.000 -10.372 3.908) 11.084 3.426 ( 0.000 2.429 2.134) 3.234 3.912 ( -0.000 4.758 -1.844) 5.103 3.954 ( -0.000 -0.688 -3.259) 3.331 4.349 ( 0.000 -6.421 -2.544) 6.907 ======================= Grid point 71 (45/231) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 1.208 -1.317 -1.878) 2.592 1.569 ( 11.665 0.191 -4.687) 12.573 1.886 ( 1.755 -4.883 0.670) 5.232 2.515 ( -3.887 7.400 6.701) 10.714 2.832 ( 2.710 9.460 -1.429) 9.943 2.934 ( -3.963 -5.157 -5.095) 8.262 3.235 ( 4.807 -9.975 1.006) 11.118 3.365 ( 2.320 10.164 6.121) 12.090 3.493 ( 3.969 2.764 2.520) 5.454 3.911 ( -2.226 -1.296 -4.041) 4.792 3.940 ( -0.772 2.515 -1.054) 2.834 4.234 ( -5.268 -4.660 -1.846) 7.272 ======================= Grid point 72 (46/231) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 6.223 0.673 1.314) 6.395 1.802 ( 14.794 0.900 -0.471) 14.829 1.906 ( 4.168 -1.900 0.210) 4.585 2.523 ( -3.383 5.027 2.870) 6.705 2.762 ( -6.434 -6.156 -3.342) 9.512 2.994 ( 2.935 11.667 -2.144) 12.220 3.211 ( 3.396 -10.048 -0.110) 10.606 3.515 ( 5.664 3.477 3.568) 7.543 3.614 ( 4.468 3.029 2.092) 5.789 3.836 ( -3.201 -1.234 -3.000) 4.557 3.919 ( -3.544 -0.207 0.200) 3.556 4.088 ( -6.301 -1.131 -1.198) 6.513 ======================= Grid point 73 (47/231) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 4.290 0.000 -0.000) 4.290 1.978 ( 4.151 0.000 -0.000) 4.151 2.033 ( 7.145 0.000 -0.000) 7.145 2.553 ( 5.783 0.000 -0.000) 5.783 2.601 ( -5.937 -0.000 0.000) 5.937 3.130 ( 0.946 0.000 -0.000) 0.946 3.166 ( 2.490 0.000 -0.000) 2.490 3.657 ( 6.846 0.000 -0.000) 6.846 3.704 ( 3.808 0.000 -0.000) 3.808 3.745 ( -6.928 -0.000 0.000) 6.928 3.808 ( -6.791 -0.000 0.000) 6.791 4.013 ( -2.059 -0.000 0.000) 2.059 ======================= Grid point 85 (48/231) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -0.000 -3.703 -2.955) 4.738 1.439 ( -0.000 0.854 -2.386) 2.534 1.826 ( 0.000 -3.381 0.323) 3.397 2.668 ( 0.000 7.103 7.957) 10.666 2.887 ( -0.000 10.018 -2.773) 10.395 2.910 ( -0.000 -4.418 -6.874) 8.172 3.086 ( 0.000 -10.547 3.671) 11.168 3.470 ( 0.000 0.887 0.729) 1.148 3.473 ( -0.000 7.891 5.008) 9.346 3.898 ( -0.000 -1.984 -3.953) 4.423 3.965 ( -0.000 1.262 -0.407) 1.326 4.235 ( 0.000 -2.932 -0.940) 3.079 ======================= Grid point 86 (49/231) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 4.979 0.000 -0.000) 4.979 1.547 ( 11.652 0.000 -0.000) 11.652 1.832 ( 2.577 0.000 -0.000) 2.577 2.665 ( -5.822 -0.000 0.000) 5.822 2.816 ( -4.741 -0.000 0.000) 4.741 3.024 ( 5.056 0.000 -0.000) 5.056 3.046 ( 3.492 0.000 -0.000) 3.492 3.479 ( 1.319 0.000 -0.000) 1.319 3.563 ( 3.626 0.000 -0.000) 3.626 3.865 ( -1.557 -0.000 0.000) 1.557 3.960 ( -1.291 -0.000 0.000) 1.291 4.177 ( -4.459 -0.000 0.000) 4.459 ======================= Grid point 187 (50/231) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( 0.000 -0.000 18.840) 18.840 0.181 ( 0.000 -0.000 18.840) 18.840 0.279 ( 0.000 -0.000 29.174) 29.174 2.572 ( -0.000 0.000 -7.030) 7.030 2.572 ( -0.000 0.000 -7.030) 7.030 2.862 ( 0.000 -0.000 5.490) 5.490 2.862 ( 0.000 -0.000 5.490) 5.490 3.290 ( -0.000 0.000 -0.204) 0.204 3.290 ( -0.000 0.000 -0.204) 0.204 3.538 ( -0.000 0.000 -7.347) 7.347 4.382 ( 0.000 -0.000 5.051) 5.051 5.015 ( -0.000 0.000 -0.900) 0.900 ======================= Grid point 188 (51/231) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 9.110 5.259 6.153) 12.187 0.352 ( 10.405 6.008 7.842) 14.348 0.805 ( 23.455 13.542 13.883) 30.434 2.503 ( -0.884 -0.510 -10.340) 10.390 2.610 ( 0.465 0.268 -0.725) 0.902 2.817 ( -0.700 -0.404 -0.768) 1.116 3.045 ( 7.671 4.429 9.521) 13.005 3.311 ( 0.850 0.491 1.288) 1.619 3.486 ( 1.123 0.649 -11.832) 11.903 3.815 ( 8.382 4.839 -10.802) 14.504 4.355 ( -4.980 -2.875 2.830) 6.409 4.750 ( -9.389 -5.421 4.567) 11.764 ======================= Grid point 189 (52/231) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 12.873 7.432 -0.584) 14.876 0.648 ( 13.254 7.652 -1.261) 15.356 1.326 ( 17.795 10.274 2.355) 20.683 2.515 ( 4.681 2.703 -3.527) 6.454 2.583 ( -3.245 -1.874 6.505) 7.507 2.836 ( 3.231 1.865 -7.610) 8.476 3.235 ( 4.627 2.671 11.404) 12.594 3.336 ( 0.787 0.454 2.194) 2.375 3.504 ( 3.902 2.253 -9.771) 10.760 3.893 ( 1.524 0.880 0.005) 1.760 4.171 ( -11.168 -6.448 3.367) 13.328 4.557 ( -7.432 -4.291 -6.006) 10.475 ======================= Grid point 190 (53/231) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 13.952 8.055 -3.396) 16.464 0.939 ( 12.300 7.102 -5.851) 15.361 1.626 ( 9.414 5.435 -7.028) 12.944 2.521 ( -3.801 -2.194 8.620) 9.673 2.722 ( 11.908 6.875 7.435) 15.631 2.904 ( 4.625 2.671 -8.952) 10.424 3.302 ( -1.907 -1.101 12.042) 12.242 3.360 ( 0.619 0.358 2.539) 2.638 3.605 ( 6.325 3.652 -7.024) 10.133 3.850 ( -12.356 -7.134 4.012) 14.821 3.931 ( -3.206 -1.851 0.115) 3.704 4.374 ( -5.189 -2.996 -11.339) 12.825 ======================= Grid point 191 (54/231) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 9.625 5.557 -7.290) 13.291 1.176 ( 13.020 7.517 -4.937) 15.824 1.795 ( 8.092 4.672 -5.214) 10.700 2.466 ( -3.280 -1.894 9.056) 9.816 2.989 ( 4.838 2.793 -8.372) 10.065 3.041 ( 10.349 5.975 10.182) 15.700 3.247 ( -4.923 -2.842 13.313) 14.476 3.379 ( 0.294 0.170 2.618) 2.640 3.501 ( -15.388 -8.884 -0.195) 17.769 3.736 ( 5.679 3.279 -5.087) 8.299 3.864 ( -2.775 -1.602 -4.708) 5.695 4.270 ( -1.325 -0.765 -7.832) 7.980 ======================= Grid point 192 (55/231) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 7.074 4.084 -5.199) 9.683 1.432 ( 10.045 5.799 -5.481) 12.829 1.990 ( 9.153 5.285 -1.929) 10.744 2.422 ( -3.017 -1.742 8.459) 9.148 3.015 ( -10.555 -6.094 5.321) 13.298 3.073 ( 4.333 2.502 -6.968) 8.579 3.172 ( -11.781 -6.802 3.261) 13.989 3.349 ( 5.682 3.281 6.408) 9.171 3.389 ( -0.243 -0.140 2.663) 2.678 3.777 ( 0.604 0.348 -4.461) 4.516 3.892 ( 5.934 3.426 -3.917) 7.892 4.225 ( -1.737 -1.003 -3.601) 4.122 ======================= Grid point 193 (56/231) ======================= q-point: ( 0.54 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 3.360 1.940 -3.298) 5.093 1.597 ( 5.162 2.980 -4.451) 7.439 2.161 ( 4.754 2.744 -4.332) 6.993 2.375 ( -2.988 -1.725 6.150) 7.051 2.814 ( -4.432 -2.559 0.639) 5.158 2.962 ( -7.414 -4.280 5.658) 10.262 3.141 ( 3.025 1.747 -4.781) 5.921 3.384 ( -0.824 -0.476 2.491) 2.666 3.425 ( 0.410 0.237 0.889) 1.008 3.812 ( 2.023 1.168 0.449) 2.379 4.032 ( 6.221 3.591 -1.440) 7.326 4.154 ( -3.383 -1.953 -1.285) 4.113 ======================= Grid point 194 (57/231) ======================= q-point: (-0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -0.990 -0.572 -1.584) 1.954 1.633 ( -1.449 -0.836 -1.170) 2.042 2.150 ( -3.231 -1.865 -6.155) 7.197 2.326 ( -2.020 -1.166 1.559) 2.806 2.801 ( -0.247 -0.143 1.937) 1.958 2.941 ( 6.780 3.915 1.719) 8.016 3.178 ( 0.844 0.487 -1.570) 1.848 3.368 ( -1.023 -0.591 1.380) 1.817 3.390 ( -3.614 -2.086 -2.524) 4.877 3.846 ( 0.479 0.276 3.549) 3.592 4.043 ( -3.922 -2.264 -0.211) 4.533 4.186 ( 5.036 2.907 1.740) 6.070 ======================= Grid point 195 (58/231) ======================= q-point: (-0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -3.018 -1.743 3.443) 4.899 1.520 ( -8.282 -4.782 2.890) 9.991 2.027 ( -5.696 -3.289 0.698) 6.614 2.299 ( 0.123 0.071 -3.583) 3.586 2.836 ( 4.225 2.440 -8.655) 9.936 3.169 ( -1.621 -0.936 2.283) 2.953 3.178 ( 7.684 4.436 0.417) 8.882 3.225 ( -5.417 -3.128 -5.195) 8.131 3.348 ( -0.790 -0.456 -0.789) 1.206 3.869 ( -0.059 -0.034 4.244) 4.244 3.959 ( -3.216 -1.857 2.843) 4.677 4.302 ( 4.233 2.444 4.008) 6.320 ======================= Grid point 196 (59/231) ======================= q-point: (-0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -12.846 -7.417 5.429) 15.796 1.326 ( -8.384 -4.841 7.792) 12.428 1.917 ( -5.198 -3.001 6.576) 8.903 2.310 ( 2.155 1.244 -6.768) 7.211 2.850 ( -6.338 -3.659 -9.478) 11.975 2.996 ( 0.061 0.035 -11.321) 11.322 3.123 ( -3.210 -1.854 5.193) 6.381 3.325 ( -0.659 -0.381 -2.547) 2.659 3.490 ( 13.305 7.681 -0.695) 15.379 3.818 ( -4.720 -2.725 2.658) 6.064 3.935 ( -0.471 -0.272 2.773) 2.825 4.422 ( 4.701 2.714 6.910) 8.787 ======================= Grid point 197 (60/231) ======================= q-point: (-0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -14.619 -8.441 6.945) 18.254 1.087 ( -13.771 -7.951 8.229) 17.905 1.726 ( -14.724 -8.501 2.891) 17.246 2.355 ( 3.671 2.119 -8.295) 9.316 2.663 ( -4.159 -2.401 1.890) 5.161 3.031 ( 2.926 1.689 -14.553) 14.940 3.059 ( -3.815 -2.203 6.865) 8.157 3.302 ( -0.498 -0.287 -3.286) 3.336 3.698 ( -4.958 -2.862 1.277) 5.865 3.780 ( 9.448 5.455 -3.245) 11.382 3.942 ( 2.411 1.392 1.994) 3.424 4.558 ( 4.809 2.777 7.108) 9.020 ======================= Grid point 198 (61/231) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -14.303 -8.258 8.795) 18.712 0.762 ( -15.823 -9.135 7.896) 19.904 1.252 ( -24.351 -14.059 -3.047) 28.283 2.424 ( 4.498 2.597 -9.002) 10.393 2.656 ( 0.222 0.128 9.665) 9.669 2.991 ( -3.894 -2.248 7.669) 8.890 2.996 ( -2.382 -1.375 -12.519) 12.818 3.284 ( -0.102 -0.059 -3.029) 3.031 3.597 ( -2.977 -1.719 -1.841) 3.899 3.855 ( 0.830 0.479 -2.139) 2.343 4.137 ( 10.333 5.966 0.358) 11.937 4.678 ( 3.558 2.054 5.262) 6.676 ======================= Grid point 201 (62/231) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -0.000 19.068 3.430) 19.374 0.505 ( 0.000 12.530 14.189) 18.930 0.750 ( 0.000 21.834 16.330) 27.265 2.415 ( -0.000 -5.244 -9.321) 10.695 2.656 ( -0.000 5.926 -7.957) 9.921 2.883 ( 0.000 0.752 6.172) 6.218 2.994 ( 0.000 4.394 6.756) 8.059 3.262 ( -0.000 -1.105 -1.805) 2.117 3.450 ( -0.000 2.146 -12.417) 12.601 3.766 ( -0.000 9.818 -10.365) 14.277 4.359 ( 0.000 -6.758 4.742) 8.256 4.821 ( 0.000 -7.088 4.575) 8.436 ======================= Grid point 202 (63/231) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -3.872 14.005 12.679) 19.284 0.682 ( 3.229 19.941 -1.190) 20.236 1.186 ( 14.136 17.074 5.739) 22.897 2.392 ( 6.027 -3.033 -6.053) 9.064 2.664 ( -2.607 3.487 -1.779) 4.703 2.838 ( -3.438 1.761 -0.082) 3.864 3.178 ( 8.518 2.369 9.060) 12.659 3.283 ( 3.278 -2.118 -0.478) 3.932 3.457 ( 1.600 4.358 -10.802) 11.757 3.845 ( 3.776 1.822 -4.318) 6.018 4.245 ( -4.989 -9.682 4.123) 11.646 4.672 ( -9.733 -3.723 -0.498) 10.433 ======================= Grid point 203 (64/231) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 4.536 12.462 6.391) 14.721 0.933 ( 4.696 16.976 -4.510) 18.182 1.525 ( 8.587 10.698 -5.876) 14.924 2.550 ( 11.645 1.237 2.276) 11.930 2.629 ( -3.292 1.511 7.240) 8.096 2.840 ( 2.612 2.574 -6.315) 7.302 3.297 ( 3.363 -4.239 2.108) 5.807 3.334 ( 2.128 0.214 7.861) 8.147 3.537 ( 4.410 6.265 -7.412) 10.660 3.903 ( 2.232 -0.065 0.049) 2.234 4.030 ( -9.508 -8.714 2.724) 13.182 4.436 ( -10.701 -3.728 -7.044) 13.343 ======================= Grid point 204 (65/231) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 8.268 9.578 0.712) 12.673 1.156 ( 5.666 12.846 -5.604) 15.117 1.720 ( 6.366 8.989 -6.539) 12.810 2.552 ( -4.435 -0.455 7.811) 8.994 2.824 ( 11.121 -0.517 -4.079) 11.857 2.977 ( 9.055 8.022 4.909) 13.055 3.287 ( 1.881 -8.150 1.026) 8.427 3.348 ( -3.236 -1.011 10.476) 11.011 3.661 ( 4.285 5.642 -5.771) 9.137 3.762 ( -12.712 -2.919 1.999) 13.195 3.900 ( -4.122 -1.277 -1.677) 4.630 4.236 ( -2.621 -4.082 -9.139) 10.346 ======================= Grid point 205 (66/231) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 7.857 6.094 -3.209) 10.448 1.368 ( 6.627 10.476 -3.278) 12.822 1.916 ( 6.924 8.972 -2.062) 11.519 2.501 ( -3.696 -0.086 7.284) 8.169 2.945 ( 6.737 -1.465 -7.329) 10.062 3.142 ( -4.909 -7.574 -1.871) 9.218 3.225 ( 0.068 -1.920 8.858) 9.064 3.320 ( 1.058 2.545 10.047) 10.419 3.549 ( -11.161 5.117 1.205) 12.337 3.750 ( 0.420 -0.394 -5.507) 5.537 3.824 ( 2.757 2.620 -4.700) 6.046 4.187 ( 1.679 -3.795 -4.113) 5.843 ======================= Grid point 206 (67/231) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 5.749 3.130 -4.026) 7.685 1.557 ( 4.550 8.034 -2.484) 9.561 2.099 ( 4.683 4.682 0.024) 6.622 2.468 ( -3.447 2.451 4.001) 5.822 2.850 ( -5.943 -7.953 -3.373) 10.486 3.086 ( 1.598 -0.085 -3.221) 3.596 3.125 ( -6.813 1.311 5.935) 9.130 3.397 ( -0.242 -0.117 1.521) 1.545 3.471 ( -4.064 3.784 2.990) 6.307 3.774 ( 3.569 0.973 -0.259) 3.708 3.942 ( 6.513 3.238 -2.446) 7.674 4.150 ( -0.291 -4.524 -1.997) 4.954 ======================= Grid point 207 (68/231) ======================= q-point: (-0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 1.850 -0.147 -4.018) 4.426 1.654 ( -0.022 4.152 -1.612) 4.454 2.113 ( -2.095 -4.206 -3.223) 5.698 2.456 ( -4.212 7.142 -1.531) 8.432 2.789 ( 4.361 -1.068 2.644) 5.210 2.958 ( -8.133 0.498 5.188) 9.659 3.198 ( 2.403 6.796 -4.711) 8.611 3.365 ( -1.317 -2.744 1.639) 3.457 3.451 ( -3.314 1.568 1.311) 3.894 3.836 ( 1.892 -0.085 2.648) 3.256 4.049 ( 0.713 -2.089 -2.470) 3.313 4.110 ( 4.293 -1.050 1.390) 4.633 ======================= Grid point 208 (69/231) ======================= q-point: (-0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -0.048 -2.243 -1.317) 2.602 1.618 ( -6.220 -1.179 1.590) 6.527 2.009 ( -0.925 -5.751 -3.838) 6.976 2.440 ( -7.134 9.635 -1.660) 12.103 2.825 ( -1.913 2.150 -1.022) 3.054 2.983 ( 8.844 -0.613 0.533) 8.881 3.263 ( -3.001 2.044 2.548) 4.436 3.304 ( -4.356 1.001 -3.830) 5.886 3.394 ( -2.564 2.549 -0.567) 3.660 3.867 ( 1.421 -0.818 4.393) 4.689 3.987 ( -1.940 -2.966 0.492) 3.578 4.218 ( 6.533 -1.256 2.116) 6.981 ======================= Grid point 209 (70/231) ======================= q-point: (-0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -5.317 -6.395 6.311) 10.440 1.441 ( -8.052 -3.690 1.352) 8.960 1.957 ( -0.206 -2.295 0.032) 2.304 2.395 ( -7.490 8.653 -0.388) 11.451 2.833 ( 0.599 1.936 -10.044) 10.246 3.056 ( -8.309 -3.755 -4.809) 10.308 3.118 ( 3.074 -2.851 -1.501) 4.453 3.265 ( -0.980 -2.492 5.950) 6.525 3.484 ( 2.981 12.389 -2.858) 13.059 3.871 ( -2.422 -1.533 2.039) 3.518 3.946 ( -0.470 -1.013 2.558) 2.791 4.330 ( 7.651 -2.539 4.324) 9.148 ======================= Grid point 210 (71/231) ======================= q-point: (-0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -13.476 -10.852 7.185) 18.735 1.302 ( -9.707 -2.130 2.689) 10.295 1.896 ( -7.678 -2.515 2.680) 8.513 2.373 ( -3.569 7.515 -2.749) 8.762 2.702 ( -6.283 -6.134 -2.865) 9.236 2.968 ( 1.044 3.533 -11.916) 12.472 3.121 ( -1.677 -1.039 4.917) 5.298 3.261 ( 2.001 -2.921 0.403) 3.563 3.693 ( 7.462 10.492 -2.384) 13.094 3.778 ( -5.444 -2.092 0.440) 5.849 3.937 ( -0.537 -0.619 1.364) 1.592 4.463 ( 8.438 -2.367 4.758) 9.972 ======================= Grid point 211 (72/231) ======================= q-point: (-0.08 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -13.869 -10.824 7.462) 19.110 1.060 ( -16.089 -1.983 1.748) 16.305 1.586 ( -22.431 -4.329 -0.875) 22.862 2.401 ( -0.053 6.751 -5.913) 8.974 2.623 ( 1.841 -5.330 7.149) 9.105 2.968 ( -0.307 0.653 -12.125) 12.147 3.099 ( -3.368 1.837 8.569) 9.388 3.269 ( 0.951 -0.210 -1.365) 1.677 3.649 ( -5.687 -1.588 -2.696) 6.491 3.859 ( 0.469 3.446 -1.907) 3.966 4.003 ( 9.562 2.439 1.666) 10.008 4.591 ( 7.311 -2.601 2.296) 8.092 ======================= Grid point 215 (73/231) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 13.126 8.819) 15.813 0.852 ( -0.000 19.137 1.707) 19.213 1.282 ( -0.000 22.979 5.303) 23.583 2.269 ( -0.000 -3.603 -6.687) 7.596 2.697 ( -0.000 2.962 -7.835) 8.376 2.942 ( 0.000 -0.930 9.779) 9.823 3.101 ( 0.000 2.364 2.748) 3.625 3.239 ( -0.000 0.465 -0.614) 0.771 3.468 ( -0.000 7.052 -9.744) 12.028 3.808 ( -0.000 0.120 -3.178) 3.180 4.191 ( 0.000 -11.635 4.524) 12.483 4.722 ( 0.000 -4.826 -0.687) 4.875 ======================= Grid point 216 (74/231) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -3.297 15.198 9.271) 18.105 1.045 ( 0.667 15.936 -2.307) 16.116 1.538 ( 3.060 16.969 -4.487) 17.817 2.334 ( 11.321 -0.351 -1.899) 11.485 2.710 ( 0.174 3.098 -1.380) 3.396 2.862 ( -5.547 -1.449 5.315) 7.818 3.188 ( 4.441 -3.021 -0.876) 5.442 3.301 ( 4.440 1.538 6.084) 7.687 3.536 ( 1.692 8.832 -7.967) 12.014 3.822 ( 3.856 -3.020 -1.761) 5.205 4.055 ( -4.009 -9.630 3.020) 10.859 4.580 ( -9.431 -4.259 -3.299) 10.861 ======================= Grid point 217 (75/231) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -1.654 15.658 7.963) 17.644 1.186 ( 2.790 10.498 -4.883) 11.910 1.720 ( 3.741 13.268 -7.133) 15.521 2.543 ( 11.022 -1.367 -5.272) 12.294 2.699 ( -3.814 -0.992 7.095) 8.116 2.913 ( 8.278 6.750 4.843) 11.728 3.186 ( 1.267 -6.090 -0.949) 6.292 3.390 ( 1.441 0.344 7.868) 8.007 3.645 ( 2.901 8.071 -5.887) 10.402 3.822 ( 0.196 -9.191 0.618) 9.214 3.929 ( -1.843 -0.802 -0.769) 2.152 4.319 ( -12.914 -3.660 -5.990) 14.699 ======================= Grid point 218 (76/231) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.687 10.456 2.199) 10.706 1.366 ( 5.231 11.555 0.393) 12.690 1.906 ( 5.043 10.907 -2.643) 12.304 2.584 ( -2.990 0.195 3.842) 4.872 2.739 ( 10.343 -2.978 -8.439) 13.677 3.091 ( -2.368 -9.174 -1.471) 9.588 3.194 ( 8.827 7.141 8.710) 14.310 3.416 ( -2.484 1.607 9.832) 10.267 3.699 ( -2.647 -4.352 -1.884) 5.431 3.746 ( 1.096 5.376 -4.081) 6.838 3.875 ( -6.865 1.133 -3.646) 7.855 4.104 ( -1.993 -4.708 -4.219) 6.628 ======================= Grid point 219 (77/231) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 1.765 7.417 0.955) 7.684 1.570 ( 4.192 10.475 1.294) 11.356 2.079 ( 4.434 5.366 2.499) 7.396 2.559 ( -2.599 4.161 0.329) 4.917 2.835 ( 0.093 -5.722 -5.864) 8.193 2.946 ( 4.962 -4.925 -6.358) 9.450 3.323 ( -6.004 3.287 9.945) 12.073 3.405 ( -1.162 0.388 2.245) 2.558 3.650 ( -8.781 3.946 0.861) 9.665 3.707 ( 3.901 -0.076 -1.024) 4.033 3.879 ( 3.422 4.153 -3.074) 6.197 4.066 ( 2.435 -6.215 -2.077) 6.990 ======================= Grid point 220 (78/231) ======================= q-point: ( 0.62 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -0.098 3.748 -0.894) 3.854 1.706 ( 0.407 6.912 0.890) 6.981 2.129 ( -2.703 -2.554 1.763) 4.115 2.572 ( -2.100 7.540 -5.544) 9.592 2.717 ( 0.864 -2.772 -1.019) 3.077 3.094 ( 7.743 3.084 -3.509) 9.043 3.205 ( -8.677 2.124 3.770) 9.696 3.388 ( -1.997 -0.366 1.433) 2.485 3.557 ( -5.732 2.630 3.170) 7.058 3.798 ( 3.247 0.419 1.782) 3.728 3.979 ( 4.307 1.080 -2.006) 4.872 4.029 ( 2.029 -5.719 -0.623) 6.100 ======================= Grid point 221 (79/231) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -1.992 0.006 -2.106) 2.899 1.725 ( -4.473 2.323 2.163) 5.485 1.994 ( -4.879 -5.070 -2.012) 7.318 2.618 ( -1.817 11.318 -7.011) 13.437 2.788 ( 6.362 -0.634 1.743) 6.627 3.020 ( -9.838 2.176 1.948) 10.262 3.298 ( 2.579 -0.806 -0.480) 2.744 3.357 ( 0.353 6.545 0.184) 6.557 3.494 ( -5.712 1.510 2.238) 6.318 3.831 ( 1.850 -2.582 3.248) 4.543 3.967 ( 0.407 -3.111 -1.925) 3.681 4.090 ( 5.587 -2.550 1.010) 6.224 ======================= Grid point 222 (80/231) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.863 -2.073 0.017) 2.245 1.588 ( -10.853 -3.458 3.740) 11.989 1.923 ( 0.683 -0.810 -1.776) 2.068 2.646 ( -7.545 11.383 -2.525) 13.888 2.847 ( -1.901 0.856 -4.219) 4.706 2.963 ( 5.289 -1.022 -1.346) 5.553 3.198 ( -7.948 -2.604 0.593) 8.385 3.344 ( -7.316 -2.337 5.396) 9.386 3.543 ( 3.017 10.845 -4.213) 12.019 3.867 ( 2.607 -1.633 3.444) 4.618 3.947 ( -0.079 -0.569 -0.038) 0.576 4.155 ( 7.092 -6.075 1.450) 9.450 ======================= Grid point 223 (81/231) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -11.143 -6.562 4.813) 13.798 1.398 ( -5.396 -0.951 -0.938) 5.559 1.940 ( 0.139 -0.092 0.350) 0.388 2.579 ( -8.853 6.525 1.807) 11.145 2.759 ( -6.596 -1.250 -7.277) 9.901 3.028 ( -6.514 3.065 -4.253) 8.362 3.076 ( 5.534 -0.154 -0.752) 5.587 3.242 ( -2.494 -4.186 8.636) 9.916 3.682 ( 3.969 7.304 -2.511) 8.684 3.845 ( -3.582 -1.302 -0.312) 3.824 3.954 ( -0.780 1.013 -0.054) 1.280 4.257 ( 10.952 -5.838 1.632) 12.518 ======================= Grid point 224 (82/231) ======================= q-point: (-0.08 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -15.192 -4.134 3.531) 16.135 1.266 ( -9.857 -1.493 -2.587) 10.299 1.843 ( -10.560 -1.827 -4.508) 11.627 2.523 ( -2.615 1.525 3.644) 4.738 2.609 ( -7.416 2.044 2.748) 8.169 2.973 ( -2.487 3.477 -9.269) 10.208 3.157 ( 1.643 1.080 6.705) 6.987 3.238 ( 2.404 -0.844 4.192) 4.905 3.738 ( -6.390 -0.697 -3.036) 7.109 3.825 ( 7.487 1.755 -0.324) 7.697 3.933 ( -1.147 -0.252 0.169) 1.187 4.400 ( 10.113 -3.764 -2.274) 11.028 ======================= Grid point 229 (83/231) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.000 11.314 1.375) 11.397 1.209 ( -0.000 14.778 -0.355) 14.782 1.698 ( -0.000 17.150 -5.398) 17.980 2.212 ( -0.000 0.763 -0.103) 0.770 2.727 ( -0.000 4.969 -0.781) 5.030 2.931 ( 0.000 -7.483 11.985) 14.129 3.105 ( -0.000 -0.597 -4.153) 4.196 3.294 ( 0.000 3.141 3.355) 4.595 3.594 ( -0.000 9.503 -7.199) 11.922 3.728 ( 0.000 -7.430 0.084) 7.431 4.016 ( 0.000 -5.871 1.618) 6.090 4.606 ( -0.000 -5.358 -3.765) 6.548 ======================= Grid point 230 (84/231) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.740 8.261 -4.083) 9.244 1.319 ( -1.511 12.515 2.200) 12.796 1.812 ( -0.437 13.263 -6.483) 14.769 2.326 ( 8.646 0.912 -1.683) 8.855 2.799 ( -5.692 -3.733 8.174) 10.637 2.869 ( 5.787 6.507 6.306) 10.752 3.108 ( 1.671 -3.349 -3.373) 5.038 3.372 ( 3.261 2.000 4.894) 6.212 3.652 ( 3.691 -5.528 -1.526) 6.820 3.697 ( 0.875 4.215 -3.568) 5.592 3.957 ( -2.278 -1.722 -0.615) 2.921 4.460 ( -8.386 -4.931 -4.848) 10.869 ======================= Grid point 231 (85/231) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 2.045 5.258 -2.632) 6.226 1.472 ( 1.234 14.414 5.201) 15.374 1.933 ( 2.659 8.653 -2.105) 9.294 2.468 ( 9.672 -0.905 -6.866) 11.896 2.682 ( -4.245 -2.166 3.891) 6.152 3.048 ( -1.922 -6.150 -2.229) 6.818 3.143 ( 9.235 9.499 9.019) 16.027 3.455 ( 2.428 1.794 5.143) 5.964 3.630 ( 2.948 -9.210 0.595) 9.689 3.770 ( 0.785 7.228 -4.599) 8.603 3.906 ( -1.206 -0.696 -3.029) 3.334 4.214 ( -12.062 -3.465 -4.339) 13.279 ======================= Grid point 232 (86/231) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 3.122 5.769 2.053) 6.873 1.658 ( 1.252 13.730 5.335) 14.783 2.051 ( 4.273 1.972 3.324) 5.761 2.615 ( 10.756 -3.915 -7.089) 13.464 2.655 ( -0.675 7.637 -3.000) 8.232 2.896 ( -5.242 -8.299 -2.855) 10.223 3.363 ( 3.780 3.629 4.739) 7.065 3.525 ( -3.848 2.532 7.274) 8.610 3.598 ( 5.748 -2.161 -0.312) 6.149 3.806 ( -2.771 2.172 -2.529) 4.335 3.891 ( 0.616 2.046 -4.320) 4.819 3.994 ( -5.997 -3.924 -1.514) 7.324 ======================= Grid point 233 (87/231) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -0.183 4.446 2.690) 5.200 1.801 ( -1.065 9.964 4.116) 10.833 2.127 ( 1.745 -2.389 4.744) 5.591 2.643 ( -4.458 -1.541 -5.560) 7.291 2.697 ( 2.624 2.212 -5.679) 6.635 2.890 ( 11.793 3.660 -4.488) 13.138 3.363 ( -3.965 -3.571 -1.723) 5.607 3.469 ( -5.727 4.935 8.172) 11.132 3.703 ( -6.880 0.460 1.775) 7.121 3.742 ( 4.977 2.274 1.658) 5.717 3.911 ( 2.542 -6.695 -3.123) 7.813 3.942 ( 1.723 2.740 -1.104) 3.419 ======================= Grid point 234 (88/231) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -4.136 1.593 1.080) 4.562 1.843 ( -4.104 5.330 3.458) 7.563 2.042 ( -6.207 -5.533 -0.498) 8.330 2.624 ( 5.233 0.083 -0.860) 5.304 2.773 ( 0.375 9.367 -7.449) 11.974 3.157 ( 12.981 3.541 -1.989) 13.602 3.214 ( -8.587 -0.475 -0.558) 8.618 3.432 ( -4.581 0.492 5.796) 7.404 3.616 ( -4.938 1.764 3.489) 6.299 3.787 ( 0.114 -3.626 0.588) 3.675 3.902 ( 3.312 -2.077 -3.158) 5.026 4.000 ( 2.829 -0.438 0.666) 2.939 ======================= Grid point 235 (89/231) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -4.433 -0.082 0.657) 4.482 1.758 ( -9.935 -1.383 3.496) 10.622 1.922 ( -1.670 -0.207 -0.432) 1.737 2.756 ( 8.121 1.011 -0.654) 8.209 2.837 ( -2.025 10.231 -7.023) 12.574 3.016 ( -10.097 -2.722 -2.065) 10.659 3.287 ( -3.907 -1.220 5.233) 6.644 3.436 ( 0.766 -1.017 0.990) 1.613 3.584 ( -0.860 7.381 -1.109) 7.513 3.764 ( 4.419 -5.952 3.275) 8.104 3.936 ( 1.571 1.632 -2.238) 3.184 4.023 ( 2.039 -4.009 0.502) 4.526 ======================= Grid point 236 (90/231) ======================= q-point: (-0.15 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -3.553 -0.832 0.900) 3.758 1.549 ( -11.589 -1.443 1.594) 11.787 1.936 ( 0.883 1.343 2.563) 3.025 2.759 ( -10.235 -3.938 -3.476) 11.505 2.869 ( -3.435 8.341 -5.978) 10.822 2.933 ( 8.013 0.608 -0.297) 8.041 3.195 ( -5.839 -0.785 4.048) 7.148 3.314 ( -8.520 -2.865 5.497) 10.536 3.677 ( 1.741 3.695 -2.600) 4.841 3.835 ( 4.855 -3.223 0.232) 5.832 3.976 ( -0.631 0.222 -1.310) 1.470 4.029 ( 7.050 -1.679 -0.599) 7.272 ======================= Grid point 237 (91/231) ======================= q-point: (-0.08 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -11.767 0.012 -0.854) 11.798 1.388 ( -7.091 0.714 -1.653) 7.316 1.938 ( -3.892 -0.180 -0.457) 3.923 2.541 ( -5.433 -6.056 -0.486) 8.151 2.857 ( -6.740 8.622 0.111) 10.945 3.076 ( -1.965 2.399 1.780) 3.576 3.113 ( 1.712 4.282 -2.644) 5.316 3.208 ( -0.689 -5.056 11.022) 12.145 3.712 ( 3.381 -3.907 0.500) 5.191 3.820 ( -3.480 -0.109 -2.903) 4.533 3.933 ( 0.193 -3.537 -2.202) 4.171 4.194 ( 9.138 2.243 -4.593) 10.471 ======================= Grid point 243 (92/231) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -0.000 7.157 -4.914) 8.681 1.392 ( -0.000 4.579 -6.450) 7.910 1.904 ( -0.000 7.863 -6.249) 10.043 2.311 ( 0.000 6.514 7.170) 9.687 2.806 ( 0.000 -9.802 8.739) 13.132 2.935 ( -0.000 12.519 7.713) 14.705 3.050 ( -0.000 -1.469 -6.353) 6.521 3.378 ( 0.000 3.008 2.759) 4.082 3.517 ( 0.000 -11.022 2.168) 11.233 3.762 ( -0.000 8.767 -4.728) 9.960 3.960 ( -0.000 -1.082 -1.770) 2.074 4.462 ( -0.000 -5.839 -5.142) 7.780 ======================= Grid point 244 (93/231) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -0.288 3.118 -4.415) 5.413 1.500 ( 8.027 5.375 -4.749) 10.765 1.953 ( 1.163 2.315 -1.120) 2.822 2.402 ( -0.233 5.693 5.342) 7.810 2.731 ( -1.875 -2.057 3.444) 4.428 3.008 ( -0.738 -3.972 -5.263) 6.635 3.147 ( 5.541 12.574 8.742) 16.286 3.421 ( 1.903 -3.757 1.345) 4.421 3.473 ( 4.918 -4.260 3.457) 7.367 3.830 ( -0.199 7.289 -3.915) 8.276 3.923 ( -2.012 -1.031 -3.291) 3.993 4.327 ( -6.695 -5.071 -4.643) 9.597 ======================= Grid point 245 (94/231) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 4.967 3.188 0.999) 5.986 1.713 ( 9.282 7.366 -1.528) 11.948 1.991 ( 3.356 -2.729 3.638) 5.652 2.453 ( 1.283 1.831 1.090) 2.487 2.752 ( -0.543 8.783 -1.406) 8.912 2.893 ( -4.200 -6.774 -4.192) 9.006 3.350 ( 2.086 1.139 3.630) 4.339 3.449 ( 8.527 -0.722 2.392) 8.885 3.565 ( 3.762 1.685 4.393) 6.024 3.844 ( -2.739 0.308 -3.886) 4.764 3.886 ( -0.307 2.872 -2.820) 4.037 4.125 ( -9.519 -2.986 -2.923) 10.396 ======================= Grid point 246 (95/231) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 4.236 2.112 2.514) 5.360 1.915 ( 3.421 7.621 0.977) 8.410 2.057 ( 5.087 -2.353 6.497) 8.581 2.527 ( 7.567 -0.552 -3.149) 8.215 2.690 ( -6.288 -6.028 -3.767) 9.491 2.884 ( 1.296 12.496 -3.480) 13.036 3.329 ( 0.608 -6.356 -0.357) 6.395 3.616 ( 1.438 3.637 6.308) 7.422 3.655 ( 5.170 3.141 1.257) 6.178 3.790 ( -0.640 -1.933 -3.738) 4.257 3.849 ( -5.858 -3.493 0.478) 6.837 3.979 ( -3.160 2.540 -2.316) 4.669 ======================= Grid point 247 (96/231) ======================= q-point: ( 0.69 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.503 -0.022 1.354) 1.445 1.986 ( -2.494 4.933 2.931) 6.256 2.070 ( -2.956 -4.509 0.231) 5.397 2.547 ( 0.637 -1.671 -1.892) 2.604 2.736 ( 11.292 2.891 -1.835) 11.800 3.043 ( 4.311 11.363 -2.859) 12.485 3.259 ( -1.235 -6.123 0.049) 6.247 3.586 ( -9.432 0.387 4.435) 10.430 3.717 ( -3.686 0.769 2.461) 4.498 3.744 ( -0.039 -4.883 -2.571) 5.519 3.795 ( 6.459 0.815 -1.237) 6.627 3.985 ( 0.088 1.419 -0.379) 1.471 ======================= Grid point 248 (97/231) ======================= q-point: (-0.23 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -4.226 -0.854 0.559) 4.348 1.904 ( -7.339 -4.553 0.075) 8.637 1.984 ( -4.041 3.363 2.519) 5.830 2.613 ( 6.884 -0.188 -0.975) 6.955 2.910 ( 2.790 5.709 -3.513) 7.261 3.140 ( -6.105 -0.858 -0.775) 6.214 3.272 ( 10.932 3.151 -0.979) 11.419 3.400 ( -7.993 -5.710 3.636) 10.474 3.669 ( -0.851 -6.019 -1.106) 6.178 3.706 ( -3.047 4.595 2.419) 6.021 3.896 ( 4.318 1.512 -1.607) 4.849 3.989 ( -0.014 -0.593 0.224) 0.635 ======================= Grid point 249 (98/231) ======================= q-point: (-0.15 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -4.054 0.270 1.470) 4.320 1.727 ( -9.111 -1.989 0.318) 9.331 1.971 ( -1.802 2.687 4.476) 5.523 2.746 ( 8.652 -0.398 -1.552) 8.799 2.869 ( -7.278 -6.139 -3.878) 10.281 3.035 ( -5.800 7.177 -2.289) 9.507 3.248 ( -3.952 -5.586 3.768) 7.812 3.416 ( 0.258 0.031 -1.256) 1.282 3.633 ( 5.487 -8.598 3.112) 10.664 3.714 ( -1.129 5.547 -1.275) 5.802 3.959 ( 0.648 -0.782 0.113) 1.022 3.998 ( 2.120 3.988 -2.032) 4.953 ======================= Grid point 250 (99/231) ======================= q-point: (-0.08 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -5.335 1.977 -1.338) 5.845 1.554 ( -9.801 1.121 0.023) 9.865 1.996 ( -1.121 2.072 5.242) 5.747 2.604 ( -9.986 -7.286 -4.204) 13.057 2.898 ( 8.199 -0.295 -0.619) 8.228 3.038 ( 0.450 3.534 1.767) 3.977 3.165 ( -2.302 -2.229 1.455) 3.519 3.336 ( -8.019 1.250 3.808) 8.965 3.612 ( 2.000 -10.393 2.946) 10.986 3.777 ( 3.456 1.397 -5.295) 6.475 3.928 ( -2.824 0.471 -1.926) 3.450 4.114 ( 5.114 5.461 -2.632) 7.931 ======================= Grid point 257 (100/231) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -0.000 -2.591 -7.356) 7.798 1.377 ( -0.000 4.142 -4.652) 6.229 1.936 ( 0.000 -3.648 1.895) 4.111 2.529 ( 0.000 8.803 9.399) 12.878 2.738 ( 0.000 1.559 1.075) 1.894 2.963 ( -0.000 -2.952 -7.433) 7.998 3.253 ( 0.000 9.808 6.818) 11.945 3.327 ( 0.000 -7.135 4.970) 8.695 3.443 ( 0.000 2.011 1.346) 2.420 3.889 ( -0.000 5.933 -3.139) 6.712 3.918 ( -0.000 -1.387 -4.309) 4.527 4.316 ( -0.000 -5.263 -4.150) 6.702 ======================= Grid point 258 (101/231) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 3.360 -0.192 -0.791) 3.458 1.522 ( 11.856 1.787 -4.712) 12.882 1.909 ( 2.056 -5.694 3.928) 7.217 2.577 ( -5.624 6.884 6.234) 10.857 2.823 ( 2.893 8.971 -0.316) 9.431 2.879 ( -2.989 -4.987 -6.241) 8.529 3.250 ( 3.394 -10.019 2.130) 10.791 3.417 ( 1.710 7.777 4.555) 9.173 3.514 ( 4.594 2.734 2.100) 5.744 3.872 ( -1.891 -1.110 -3.913) 4.485 3.925 ( -0.648 3.750 -2.096) 4.344 4.212 ( -5.127 -3.502 -2.787) 6.806 ======================= Grid point 259 (102/231) ======================= q-point: ( 0.62 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 6.645 -0.231 1.225) 6.761 1.775 ( 14.503 2.213 -4.066) 15.224 1.941 ( 5.748 -3.681 6.311) 9.296 2.549 ( -4.827 3.815 2.032) 6.479 2.728 ( -5.938 -4.363 -3.355) 8.097 2.980 ( 2.305 12.351 -0.673) 12.582 3.216 ( 3.074 -9.598 1.132) 10.141 3.533 ( 5.820 1.179 -0.123) 5.939 3.626 ( 4.244 1.563 0.371) 4.538 3.819 ( -2.941 0.700 -0.315) 3.040 3.917 ( -3.010 0.220 -0.518) 3.063 4.074 ( -6.385 -0.048 -1.615) 6.586 ======================= Grid point 260 (103/231) ======================= q-point: (-0.31 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 4.292 -1.711 -0.122) 4.622 1.956 ( 6.680 0.329 -3.743) 7.664 2.040 ( 3.400 -4.855 0.870) 5.990 2.563 ( 6.069 2.125 2.017) 6.739 2.613 ( -5.036 2.340 2.488) 6.085 3.128 ( 0.521 8.654 -0.146) 8.671 3.173 ( 2.498 -5.980 1.424) 6.635 3.622 ( 4.619 -4.061 -5.942) 8.552 3.695 ( 3.574 -0.734 -1.469) 3.933 3.776 ( -4.902 2.003 4.821) 7.162 3.806 ( -6.010 -0.056 -0.290) 6.018 4.012 ( -2.053 1.110 -0.170) 2.340 ======================= Grid point 261 (104/231) ======================= q-point: (-0.23 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 0.014 -2.547 -1.505) 2.958 1.928 ( -3.688 -7.510 -2.515) 8.737 2.042 ( 2.790 0.259 -2.734) 3.914 2.583 ( -2.519 4.804 1.842) 5.729 2.812 ( 11.829 2.707 5.667) 13.393 3.104 ( 3.187 -9.115 2.938) 10.093 3.260 ( -0.948 9.431 0.231) 9.482 3.492 ( -7.429 -6.859 -5.278) 11.405 3.673 ( -5.479 -1.033 -1.541) 5.784 3.748 ( 3.318 -0.292 -1.615) 3.702 3.845 ( 2.527 4.002 3.329) 5.786 3.991 ( -0.710 -0.664 0.158) 0.985 ======================= Grid point 262 (105/231) ======================= q-point: (-0.15 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -1.575 -1.478 -0.310) 2.182 1.798 ( -3.221 -4.927 -0.899) 5.955 2.055 ( -1.467 1.581 0.393) 2.192 2.629 ( 2.912 2.814 0.013) 4.050 2.882 ( -2.089 -7.585 2.497) 8.255 3.187 ( 6.961 1.898 0.766) 7.255 3.206 ( -8.231 -5.456 -0.791) 9.907 3.365 ( -0.167 0.750 -1.042) 1.294 3.566 ( -3.219 -3.317 -1.135) 4.760 3.780 ( 0.093 1.209 -0.112) 1.218 3.941 ( 2.714 3.898 0.803) 4.817 3.988 ( 0.973 0.525 -0.334) 1.155 ======================= Grid point 263 (106/231) ======================= q-point: (-0.08 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -2.122 1.365 0.003) 2.523 1.694 ( -5.237 -1.344 -0.363) 5.419 2.058 ( -0.797 2.723 4.416) 5.249 2.688 ( -9.118 -9.021 -3.023) 13.177 2.734 ( 7.094 0.615 -1.734) 7.329 3.038 ( -2.198 -7.523 4.903) 9.245 3.241 ( -4.455 5.081 -4.803) 8.290 3.379 ( 3.092 -4.190 0.660) 5.249 3.498 ( -0.430 -5.042 2.479) 5.635 3.787 ( -0.908 2.406 -0.914) 2.729 3.988 ( -1.905 3.551 0.435) 4.053 4.062 ( 5.188 2.924 -1.943) 6.265 ======================= Grid point 271 (107/231) ======================= q-point: ( 0.54 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.000 -1.361 -0.308) 1.395 1.426 ( -0.000 2.449 -0.322) 2.470 1.846 ( 0.000 -4.708 3.819) 6.062 2.723 ( 0.000 2.373 1.879) 3.027 2.859 ( -0.000 9.403 -3.010) 9.873 2.861 ( -0.000 -0.408 -1.743) 1.790 3.119 ( 0.000 -10.752 3.110) 11.193 3.473 ( -0.000 0.472 -0.148) 0.494 3.505 ( -0.000 4.434 1.488) 4.677 3.872 ( -0.000 0.490 -1.198) 1.294 3.956 ( -0.000 2.133 -1.472) 2.592 4.221 ( -0.000 -1.708 -1.961) 2.601 ======================= Grid point 272 (108/231) ======================= q-point: (-0.38 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 4.409 0.176 1.325) 4.607 1.555 ( 11.029 2.280 1.550) 11.369 1.852 ( 2.954 -1.490 4.262) 5.396 2.635 ( -4.874 -5.211 -5.633) 9.090 2.827 ( -5.433 5.072 1.596) 7.602 3.027 ( 5.440 8.711 1.159) 10.336 3.055 ( 3.319 -9.147 1.485) 9.844 3.468 ( 0.928 -1.661 -2.384) 3.051 3.549 ( 3.924 -2.220 -2.582) 5.196 3.881 ( -1.687 2.737 3.006) 4.401 3.956 ( -1.236 0.480 -0.824) 1.561 4.173 ( -4.357 1.180 -0.934) 4.610 ======================= Grid point 273 (109/231) ======================= q-point: (-0.31 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 5.436 -1.387 -0.638) 5.647 1.786 ( 10.872 0.578 -2.719) 11.222 1.930 ( 4.225 -1.734 3.915) 6.015 2.503 ( 0.112 -3.538 -0.997) 3.677 2.787 ( -6.373 6.443 1.994) 9.279 3.016 ( 3.354 -10.962 2.387) 11.709 3.220 ( 3.458 10.446 1.772) 11.145 3.471 ( 5.210 -4.618 -5.434) 8.832 3.589 ( 4.566 -3.921 -3.079) 6.761 3.870 ( -3.179 1.821 3.667) 5.183 3.913 ( -3.953 0.444 -1.019) 4.106 4.097 ( -5.995 2.139 0.624) 6.396 ======================= Grid point 274 (110/231) ======================= q-point: (-0.23 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 3.548 -3.070 -2.531) 5.331 1.847 ( 1.353 -11.009 -5.225) 12.261 1.955 ( 3.504 1.623 -3.732) 5.370 2.651 ( 12.028 3.778 8.807) 15.379 2.750 ( -6.183 6.740 2.356) 9.445 2.959 ( 2.294 -11.671 3.951) 12.533 3.344 ( 1.565 4.642 0.277) 4.907 3.491 ( -1.450 -2.702 -5.860) 6.614 3.607 ( 6.537 -4.313 -2.820) 8.324 3.817 ( -7.610 1.886 -1.945) 8.078 3.877 ( 0.318 3.761 3.774) 5.338 4.015 ( -3.936 -1.140 1.269) 4.290 ======================= Grid point 275 (111/231) ======================= q-point: (-0.15 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 1.502 -3.681 -2.311) 4.599 1.739 ( 1.398 -9.192 -2.062) 9.524 2.020 ( 3.402 0.704 -5.686) 6.664 2.725 ( -4.926 6.662 2.826) 8.754 2.819 ( 0.390 -8.686 6.261) 10.714 2.995 ( 11.588 -1.002 5.574) 12.898 3.307 ( -6.672 -6.530 -7.725) 12.117 3.402 ( -0.854 1.947 1.652) 2.693 3.660 ( -9.418 1.013 -2.641) 9.834 3.712 ( 5.570 -0.980 -0.741) 5.704 3.955 ( 0.107 1.581 0.985) 1.865 3.976 ( 2.144 2.232 2.364) 3.895 ======================= Grid point 285 (112/231) ======================= q-point: (-0.38 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 0.000 4.931 4.596) 6.741 1.470 ( 0.000 0.486 4.097) 4.126 1.842 ( 0.000 1.932 3.719) 4.191 2.587 ( -0.000 -7.980 -9.012) 12.037 2.907 ( 0.000 -10.030 1.273) 10.110 2.977 ( 0.000 4.750 7.162) 8.594 3.051 ( -0.000 10.267 -3.624) 10.888 3.420 ( 0.000 -9.248 -5.563) 10.793 3.459 ( -0.000 -1.284 -1.579) 2.035 3.939 ( 0.000 2.443 4.199) 4.858 3.964 ( -0.000 -0.502 -0.455) 0.677 4.238 ( -0.000 4.198 -0.203) 4.203 ======================= Grid point 286 (113/231) ======================= q-point: (-0.31 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -0.759 2.181 2.900) 3.707 1.605 ( 9.705 -0.068 2.737) 10.084 1.899 ( 1.396 2.844 3.041) 4.391 2.457 ( -0.929 -6.252 -5.173) 8.168 2.844 ( 2.776 -9.179 0.820) 9.624 2.972 ( -5.168 5.288 2.891) 7.939 3.233 ( 6.460 9.449 0.784) 11.473 3.310 ( 2.570 -10.793 -4.997) 12.168 3.466 ( 3.209 -3.149 -3.094) 5.457 3.938 ( -1.571 -0.855 0.500) 1.857 3.951 ( -1.683 0.108 2.406) 2.938 4.246 ( -5.237 5.558 0.607) 7.661 ======================= Grid point 287 (114/231) ======================= q-point: (-0.23 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 1.325 -0.961 0.492) 1.709 1.675 ( 3.153 -10.606 -4.526) 11.955 1.933 ( 0.585 2.360 -2.325) 3.364 2.520 ( 10.012 2.509 7.392) 12.695 2.796 ( 1.467 -9.391 2.515) 9.832 2.945 ( -4.917 5.634 1.402) 7.608 3.249 ( 5.125 -9.157 -5.264) 11.740 3.462 ( 3.018 -4.276 -3.801) 6.469 3.467 ( 6.195 7.414 0.923) 9.706 3.894 ( -1.954 -1.638 0.773) 2.664 3.928 ( -1.407 1.057 1.734) 2.470 4.162 ( -9.926 3.839 0.811) 10.673 ======================= Grid point 288 (115/231) ======================= q-point: (-0.15 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 1.160 -4.165 -1.618) 4.616 1.572 ( 3.363 -12.116 -3.248) 12.986 1.969 ( 1.869 1.523 -4.283) 4.915 2.717 ( -0.090 -10.525 4.932) 11.624 2.797 ( 12.225 2.638 8.720) 15.247 2.928 ( -4.342 7.579 0.776) 8.769 3.246 ( 4.335 -6.812 -6.363) 10.280 3.379 ( -1.289 -6.498 -7.620) 10.097 3.646 ( 3.620 4.706 3.639) 6.963 3.835 ( -5.287 0.202 0.409) 5.306 3.958 ( 0.611 -0.655 2.531) 2.684 4.021 ( -6.036 4.623 1.118) 7.685 ======================= Grid point 299 (116/231) ======================= q-point: (-0.31 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 0.000 3.918 3.025) 4.950 1.476 ( 0.000 -3.638 5.052) 6.225 1.941 ( 0.000 4.450 3.293) 5.536 2.365 ( -0.000 -7.636 -7.278) 10.549 2.742 ( 0.000 -5.409 0.647) 5.448 3.091 ( 0.000 2.347 5.895) 6.346 3.142 ( 0.000 -14.196 -3.223) 14.557 3.252 ( -0.000 11.531 -3.069) 11.932 3.403 ( -0.000 -2.762 -2.753) 3.900 3.923 ( 0.000 -3.555 0.409) 3.579 3.978 ( 0.000 -0.221 1.783) 1.797 4.363 ( -0.000 7.049 0.499) 7.067 ======================= Grid point 300 (117/231) ======================= q-point: (-0.23 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -2.579 -1.641 3.806) 4.881 1.511 ( 1.650 -9.868 -3.471) 10.590 1.961 ( -1.796 1.362 -0.373) 2.284 2.373 ( 9.260 -1.537 1.617) 9.525 2.718 ( 0.330 -2.902 2.102) 3.599 3.025 ( 4.062 -12.902 -2.763) 13.805 3.084 ( -3.845 3.635 2.650) 5.917 3.373 ( 1.221 -3.439 -4.853) 6.073 3.440 ( 6.885 10.350 1.157) 12.485 3.879 ( -0.263 -4.839 1.152) 4.981 3.963 ( -1.439 -0.372 0.746) 1.663 4.374 ( -6.861 6.376 0.030) 9.367 ======================= Grid point 301 (118/231) ======================= q-point: (-0.15 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -2.700 -9.963 -3.558) 10.918 1.389 ( 2.846 -8.922 -0.036) 9.365 1.945 ( 0.451 -1.557 -0.493) 1.695 2.582 ( 10.283 -2.451 1.679) 10.704 2.692 ( 1.433 -2.477 6.177) 6.808 3.018 ( 7.945 -8.468 -2.170) 11.812 3.072 ( -3.317 5.840 0.497) 6.734 3.323 ( -0.872 -3.843 -8.308) 9.195 3.657 ( 4.514 8.151 2.621) 9.679 3.834 ( 0.505 -4.779 1.947) 5.185 3.948 ( 0.409 -0.267 1.191) 1.287 4.262 ( -11.778 5.726 0.486) 13.105 ======================= Grid point 313 (119/231) ======================= q-point: (-0.23 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 -11.070 -0.584) 11.085 1.432 ( 0.000 -7.637 -2.347) 7.989 1.987 ( 0.000 -3.689 0.644) 3.745 2.239 ( 0.000 -1.818 0.072) 1.819 2.727 ( 0.000 1.900 1.552) 2.454 2.870 ( 0.000 -9.183 1.513) 9.306 3.146 ( 0.000 0.112 3.019) 3.021 3.322 ( -0.000 -3.178 -2.459) 4.018 3.488 ( -0.000 13.028 -0.715) 13.047 3.826 ( 0.000 -6.503 1.735) 6.730 3.970 ( -0.000 -0.671 -0.771) 1.022 4.502 ( -0.000 6.577 -1.164) 6.679 ======================= Grid point 314 (120/231) ======================= q-point: (-0.15 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -2.398 -16.614 -7.144) 18.243 1.314 ( 0.184 -8.923 0.070) 8.925 1.900 ( -0.108 -9.190 1.785) 9.363 2.358 ( 11.345 -0.785 0.945) 11.411 2.695 ( -3.202 -3.004 -1.607) 4.676 2.875 ( 3.406 -0.213 7.320) 8.077 3.146 ( -0.265 1.120 -0.497) 1.254 3.280 ( -0.563 -2.141 -3.695) 4.307 3.673 ( 5.012 11.330 1.795) 12.519 3.769 ( 0.713 -6.580 2.278) 7.000 3.950 ( -1.012 -0.352 -1.192) 1.603 4.493 ( -7.334 5.857 -1.533) 9.510 ======================= Grid point 327 (121/231) ======================= q-point: (-0.15 -0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 -15.793 -6.607) 17.120 1.156 ( 0.000 -15.678 -6.100) 16.823 1.741 ( 0.000 -19.801 -0.373) 19.805 2.283 ( 0.000 3.260 6.710) 7.460 2.702 ( -0.000 -0.399 -5.896) 5.910 2.905 ( 0.000 3.082 11.383) 11.793 3.113 ( -0.000 -3.180 -4.226) 5.289 3.275 ( 0.000 -1.063 2.177) 2.423 3.692 ( 0.000 -5.948 2.534) 6.465 3.752 ( -0.000 9.088 2.517) 9.431 3.967 ( -0.000 3.346 -3.028) 4.512 4.609 ( -0.000 5.458 -3.536) 6.503 ======================= Grid point 370 (122/231) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 -0.000 17.823) 17.823 0.355 ( 0.000 -0.000 17.823) 17.823 0.550 ( 0.000 -0.000 27.905) 27.905 2.492 ( -0.000 0.000 -9.385) 9.385 2.492 ( -0.000 0.000 -9.385) 9.385 2.921 ( 0.000 -0.000 6.540) 6.540 2.921 ( 0.000 -0.000 6.540) 6.540 3.287 ( -0.000 0.000 -0.426) 0.426 3.287 ( -0.000 0.000 -0.426) 0.426 3.443 ( -0.000 0.000 -12.130) 12.130 4.445 ( 0.000 -0.000 7.847) 7.847 5.003 ( -0.000 0.000 -1.776) 1.776 ======================= Grid point 371 (123/231) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 3.815 2.202 12.596) 13.344 0.472 ( 4.143 2.392 16.165) 16.858 0.935 ( 18.310 10.572 13.037) 24.839 2.413 ( 0.559 0.323 -8.199) 8.224 2.564 ( 3.952 2.282 -7.892) 9.117 2.842 ( -3.919 -2.263 5.038) 6.772 3.129 ( 8.731 5.041 8.116) 12.943 3.321 ( 1.365 0.788 0.749) 1.745 3.361 ( 2.234 1.290 -13.633) 13.875 3.696 ( 13.911 8.032 -13.366) 20.897 4.400 ( -5.975 -3.449 6.345) 9.373 4.787 ( -12.241 -7.067 2.870) 14.423 ======================= Grid point 372 (124/231) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 10.009 5.779 4.528) 12.413 0.670 ( 9.010 5.202 6.014) 12.017 1.329 ( 13.119 7.575 -1.812) 15.257 2.507 ( 8.760 5.058 1.898) 10.292 2.613 ( 0.991 0.572 -1.421) 1.825 2.789 ( -0.562 -0.324 -0.993) 1.186 3.318 ( 4.225 2.439 2.788) 5.619 3.353 ( 1.101 0.636 1.434) 1.917 3.417 ( 6.202 3.581 -5.285) 8.900 3.871 ( 5.144 2.970 -4.742) 7.601 4.208 ( -11.718 -6.765 4.470) 14.249 4.511 ( -11.274 -6.509 -3.622) 13.513 ======================= Grid point 373 (125/231) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 12.368 7.140 -0.293) 14.284 0.902 ( 9.922 5.728 -1.612) 11.570 1.558 ( 9.069 5.236 -7.087) 12.644 2.596 ( -2.663 -1.537 6.646) 7.323 2.805 ( 13.744 7.935 9.916) 18.713 2.821 ( 4.082 2.357 -8.086) 9.359 3.376 ( 0.818 0.472 1.638) 1.891 3.381 ( 0.804 0.464 1.749) 1.981 3.555 ( 5.454 3.149 -1.958) 6.596 3.888 ( -13.884 -8.016 3.904) 16.501 3.930 ( -2.948 -1.702 -0.559) 3.450 4.271 ( -5.851 -3.378 -9.763) 11.872 ======================= Grid point 374 (126/231) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 9.214 5.319 -4.765) 11.657 1.137 ( 12.099 6.986 -3.138) 14.319 1.756 ( 9.637 5.564 -3.090) 11.549 2.552 ( -3.068 -1.771 8.838) 9.521 2.906 ( 5.236 3.023 -8.894) 10.755 3.133 ( 9.199 5.311 9.032) 13.943 3.357 ( -3.864 -2.231 9.261) 10.280 3.401 ( 0.450 0.260 1.990) 2.057 3.486 ( -14.491 -8.366 -3.450) 17.085 3.697 ( 4.225 2.439 -2.571) 5.514 3.819 ( -4.582 -2.645 -4.397) 6.879 4.207 ( 0.613 0.354 -5.265) 5.312 ======================= Grid point 375 (127/231) ======================= q-point: ( 0.54 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 7.565 4.368 -5.103) 10.117 1.382 ( 9.728 5.616 -4.829) 12.227 1.977 ( 9.013 5.204 -0.821) 10.439 2.506 ( -3.426 -1.978 9.195) 10.010 3.002 ( 5.102 2.946 -7.882) 9.841 3.015 ( -13.247 -7.648 -4.252) 15.876 3.238 ( -9.779 -5.646 9.190) 14.559 3.402 ( 2.976 1.718 4.653) 5.785 3.413 ( -0.103 -0.060 2.349) 2.352 3.745 ( 2.623 1.515 -1.857) 3.553 3.855 ( 6.779 3.914 -3.734) 8.673 4.197 ( -1.000 -0.577 -2.202) 2.487 ======================= Grid point 376 (128/231) ======================= q-point: ( 0.62 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 3.932 2.270 -5.174) 6.884 1.549 ( 5.760 3.326 -5.325) 8.521 2.107 ( 2.025 1.169 -6.841) 7.230 2.444 ( -4.324 -2.496 8.198) 9.598 2.813 ( -1.156 -0.668 -0.558) 1.447 3.031 ( -9.591 -5.537 8.148) 13.749 3.089 ( 4.113 2.374 -6.226) 7.830 3.410 ( -0.876 -0.506 2.732) 2.913 3.431 ( -0.668 -0.386 0.576) 0.963 3.827 ( 2.983 1.722 2.409) 4.204 4.012 ( 6.469 3.735 -2.867) 8.001 4.148 ( -2.128 -1.229 0.035) 2.458 ======================= Grid point 377 (129/231) ======================= q-point: (-0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 0.695 0.401 -3.423) 3.515 1.609 ( 0.353 0.204 -3.900) 3.922 2.073 ( -1.044 -0.603 -9.613) 9.688 2.359 ( -4.483 -2.589 5.309) 7.415 2.835 ( -4.534 -2.618 4.629) 6.989 2.962 ( 7.453 4.303 2.540) 8.974 3.149 ( 2.395 1.383 -4.229) 5.053 3.368 ( -5.209 -3.007 -1.928) 6.316 3.389 ( -1.638 -0.946 2.725) 3.317 3.883 ( 1.106 0.639 3.996) 4.196 4.036 ( -2.368 -1.367 -1.327) 3.040 4.202 ( 5.369 3.100 1.715) 6.432 ======================= Grid point 378 (130/231) ======================= q-point: (-0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -0.349 -0.201 2.291) 2.326 1.534 ( -6.251 -3.609 -0.245) 7.223 2.019 ( -1.881 -1.086 -2.582) 3.374 2.284 ( -2.398 -1.385 0.502) 2.814 2.774 ( 0.141 0.081 -4.389) 4.392 3.157 ( -9.307 -5.373 -3.822) 11.406 3.171 ( 0.322 0.186 -1.762) 1.800 3.209 ( 9.582 5.532 1.142) 11.123 3.352 ( -2.000 -1.155 1.749) 2.897 3.902 ( -0.999 -0.577 2.715) 2.950 3.980 ( -1.989 -1.148 1.562) 2.777 4.336 ( 5.399 3.117 3.096) 6.960 ======================= Grid point 379 (131/231) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -11.552 -6.670 3.604) 13.818 1.392 ( -7.488 -4.323 5.795) 10.409 1.969 ( -3.891 -2.247 4.103) 6.085 2.258 ( 0.608 0.351 -3.943) 4.005 2.770 ( -1.890 -1.091 -6.983) 7.317 2.909 ( -4.678 -2.701 -6.754) 8.648 3.155 ( -1.545 -0.892 1.319) 2.218 3.310 ( -1.719 -0.993 -0.290) 2.006 3.486 ( 12.242 7.068 -0.113) 14.136 3.833 ( -4.870 -2.812 0.374) 5.636 3.957 ( -0.911 -0.526 1.866) 2.142 4.476 ( 5.459 3.152 4.339) 7.652 ======================= Grid point 384 (132/231) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 13.144 8.846) 15.843 0.636 ( 0.000 10.308 13.152) 16.710 0.915 ( 0.000 15.719 17.429) 23.470 2.329 ( -0.000 -4.650 -8.566) 9.746 2.567 ( -0.000 6.773 -9.764) 11.883 2.954 ( 0.000 1.512 7.999) 8.141 3.051 ( 0.000 3.781 5.155) 6.393 3.247 ( -0.000 -1.416 -1.282) 1.910 3.329 ( -0.000 2.991 -12.702) 13.050 3.669 ( -0.000 14.173 -9.857) 17.264 4.417 ( 0.000 -7.806 6.994) 10.481 4.847 ( 0.000 -8.248 0.996) 8.308 ======================= Grid point 385 (133/231) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -1.140 17.095 3.770) 17.543 0.724 ( -1.754 11.491 12.864) 17.337 1.227 ( 9.100 12.886 2.375) 15.953 2.348 ( 9.096 -1.644 -3.302) 9.816 2.613 ( 1.378 5.423 -6.732) 8.753 2.875 ( -7.345 1.223 6.277) 9.739 3.239 ( 8.182 -0.336 1.241) 8.283 3.287 ( 4.751 0.183 2.277) 5.272 3.356 ( 3.235 5.565 -8.666) 10.795 3.792 ( 4.795 5.199 -6.518) 9.618 4.291 ( -5.648 -10.523 5.336) 13.081 4.663 ( -11.278 -5.467 -1.387) 12.610 ======================= Grid point 386 (134/231) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.889 13.615 8.592) 16.124 0.903 ( 3.338 13.897 -1.015) 14.328 1.462 ( 7.192 9.290 -7.283) 13.823 2.550 ( 11.813 -0.696 -3.427) 12.320 2.696 ( 2.160 4.290 7.437) 8.853 2.818 ( -0.047 3.374 2.064) 3.956 3.298 ( 4.247 -4.721 -1.365) 6.495 3.370 ( 1.892 4.004 -3.089) 5.399 3.501 ( 5.683 3.907 1.971) 7.173 3.895 ( 4.423 1.099 -1.708) 4.867 4.059 ( -10.267 -9.731 3.276) 14.520 4.373 ( -13.613 -4.422 -5.965) 15.506 ======================= Grid point 387 (135/231) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 4.172 10.212 4.043) 11.749 1.110 ( 5.807 13.261 -3.848) 14.979 1.667 ( 7.957 9.694 -4.714) 13.398 2.615 ( -1.611 -0.809 4.204) 4.574 2.767 ( 6.850 -1.787 -5.426) 8.920 3.053 ( 11.077 8.624 9.498) 16.950 3.289 ( 2.186 -8.864 -0.801) 9.164 3.415 ( -0.595 2.190 2.620) 3.466 3.619 ( 3.119 4.546 -2.389) 6.009 3.778 ( -13.240 -3.809 1.201) 13.830 3.884 ( -6.622 -2.725 -1.380) 7.292 4.161 ( -0.905 -2.782 -6.231) 6.884 ======================= Grid point 388 (136/231) ======================= q-point: ( 0.54 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 5.336 7.215 -0.501) 8.988 1.339 ( 6.127 12.157 -2.788) 13.896 1.901 ( 8.030 9.582 -0.901) 12.534 2.573 ( -3.176 -1.764 7.572) 8.399 2.868 ( 7.828 -0.833 -8.353) 11.478 3.109 ( -7.296 -11.053 -5.010) 14.161 3.305 ( 2.231 1.551 7.374) 7.859 3.409 ( -2.505 0.387 8.291) 8.670 3.555 ( -9.801 5.539 -0.127) 11.259 3.705 ( 1.560 -0.281 -3.547) 3.885 3.786 ( 2.957 2.890 -3.007) 5.113 4.157 ( 2.390 -3.182 -2.003) 4.455 ======================= Grid point 389 (137/231) ======================= q-point: ( 0.62 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 4.218 4.168 -3.086) 6.685 1.530 ( 3.605 9.891 -3.071) 10.966 2.086 ( 2.694 5.566 -2.556) 6.691 2.520 ( -3.479 -1.784 6.601) 7.672 2.813 ( -4.289 -6.773 -4.142) 9.024 3.021 ( 5.865 2.817 -7.654) 10.046 3.210 ( -11.151 -1.830 8.657) 14.234 3.407 ( -0.295 -0.897 0.833) 1.260 3.497 ( -3.917 3.834 2.502) 6.025 3.784 ( 4.627 1.677 2.037) 5.326 3.917 ( 6.960 3.881 -2.907) 8.482 4.137 ( 0.250 -4.343 -0.651) 4.399 ======================= Grid point 390 (138/231) ======================= q-point: (-0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 1.652 0.652 -4.673) 4.999 1.633 ( -0.270 6.371 -2.755) 6.947 2.063 ( -3.652 -1.025 -7.086) 8.037 2.462 ( -4.212 1.181 2.979) 5.293 2.811 ( 6.803 -0.617 1.991) 7.115 3.011 ( -10.420 -0.824 5.462) 11.794 3.149 ( 3.591 7.366 -5.459) 9.847 3.379 ( -1.738 -2.540 1.654) 3.494 3.469 ( -4.252 1.939 2.441) 5.273 3.865 ( 2.635 0.032 3.327) 4.244 4.020 ( 1.674 -1.357 -3.601) 4.197 4.126 ( 4.534 -1.211 1.800) 5.026 ======================= Grid point 391 (139/231) ======================= q-point: (-0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 2.066 -1.445 -2.759) 3.738 1.627 ( -5.347 1.794 0.153) 5.641 1.974 ( -0.598 -4.004 -3.686) 5.475 2.422 ( -5.444 6.978 -1.522) 8.980 2.830 ( -6.540 0.024 1.557) 6.722 2.988 ( 8.666 -1.606 0.490) 8.827 3.271 ( -7.993 -4.360 -1.001) 9.160 3.273 ( 1.304 10.840 -2.058) 11.110 3.405 ( -4.032 0.255 2.584) 4.796 3.904 ( 1.143 -0.865 3.388) 3.679 3.987 ( -0.571 -2.580 -0.675) 2.727 4.236 ( 7.326 -1.213 1.491) 7.574 ======================= Grid point 392 (140/231) ======================= q-point: (-0.15 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.155 -3.338 -0.529) 3.383 1.468 ( -10.976 -5.809 4.828) 13.324 1.957 ( 1.919 -1.994 0.223) 2.776 2.388 ( -7.482 9.494 -1.245) 12.152 2.756 ( -1.560 0.276 -6.087) 6.290 3.022 ( -11.715 -3.714 -1.930) 12.440 3.104 ( 5.367 -2.438 -1.651) 6.122 3.322 ( -2.630 -1.459 5.823) 6.554 3.458 ( 4.050 11.873 -2.459) 12.784 3.882 ( -3.169 -2.072 0.424) 3.810 3.962 ( -0.126 -1.285 0.860) 1.552 4.362 ( 8.650 -2.575 2.403) 9.339 ======================= Grid point 398 (141/231) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.000 17.909 2.168) 18.040 0.911 ( -0.000 10.563 5.911) 12.104 1.327 ( -0.000 17.446 3.489) 17.792 2.219 ( -0.000 -1.835 -3.724) 4.152 2.629 ( -0.000 4.751 -5.398) 7.192 3.046 ( 0.000 0.140 11.435) 11.436 3.105 ( -0.000 -0.133 -1.686) 1.692 3.250 ( 0.000 1.943 2.565) 3.218 3.371 ( -0.000 8.607 -10.498) 13.575 3.777 ( -0.000 2.324 -3.253) 3.998 4.235 ( 0.000 -12.784 4.487) 13.548 4.703 ( 0.000 -5.946 -3.257) 6.780 ======================= Grid point 399 (142/231) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -0.460 13.275 -1.467) 13.364 1.052 ( -1.229 14.055 6.373) 15.482 1.487 ( 0.482 14.675 -6.177) 15.929 2.314 ( 10.786 -0.288 -2.427) 11.059 2.708 ( 4.124 6.614 2.360) 8.144 2.931 ( -8.221 -1.172 7.660) 11.298 3.170 ( 4.149 -3.398 -2.375) 5.865 3.356 ( 4.865 2.341 3.790) 6.596 3.464 ( 3.457 8.876 -5.973) 11.243 3.809 ( 3.847 -1.586 -0.981) 4.275 4.081 ( -4.324 -11.116 2.488) 12.184 4.538 ( -10.115 -4.849 -5.504) 12.495 ======================= Grid point 400 (143/231) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 1.647 10.027 -4.090) 10.954 1.189 ( -0.595 15.130 7.892) 17.075 1.656 ( 4.609 14.330 -6.100) 16.242 2.475 ( 10.296 -2.034 -8.181) 13.307 2.772 ( -5.737 -2.212 7.920) 10.026 2.983 ( 9.985 8.463 9.113) 15.949 3.171 ( 1.935 -6.000 -2.294) 6.709 3.442 ( 1.614 2.645 2.152) 3.773 3.598 ( 3.675 6.526 -3.103) 8.107 3.836 ( 1.217 -9.670 2.333) 10.021 3.919 ( -3.159 -2.001 -1.214) 3.931 4.257 ( -13.584 -2.899 -6.950) 15.532 ======================= Grid point 401 (144/231) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 1.727 9.387 1.096) 9.608 1.385 ( 2.911 14.604 3.731) 15.351 1.882 ( 6.449 12.597 -2.343) 14.345 2.589 ( 5.386 -1.005 -5.018) 7.429 2.696 ( 1.674 -4.068 1.548) 4.664 3.069 ( -3.178 -9.490 -3.089) 10.474 3.275 ( 7.845 6.435 8.098) 12.982 3.495 ( -0.424 2.766 6.371) 6.958 3.672 ( -1.244 -2.126 -3.772) 4.505 3.720 ( -1.276 2.240 -0.874) 2.722 3.840 ( -7.481 0.476 -3.658) 8.341 4.071 ( -0.343 -3.587 -2.518) 4.396 ======================= Grid point 402 (145/231) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.470 8.136 1.852) 8.357 1.584 ( 2.507 12.398 1.694) 12.762 2.091 ( 4.567 7.914 0.040) 9.137 2.572 ( -2.801 -0.533 1.851) 3.399 2.776 ( 3.895 -4.275 -5.992) 8.328 2.889 ( 1.368 -5.338 -5.719) 7.942 3.403 ( 0.547 2.441 4.327) 4.998 3.423 ( -9.742 -1.283 3.946) 10.588 3.652 ( -7.577 4.140 -0.246) 8.638 3.713 ( 5.965 1.550 2.028) 6.488 3.850 ( 4.091 4.553 -2.870) 6.761 4.052 ( 2.534 -6.314 -0.787) 6.849 ======================= Grid point 403 (146/231) ======================= q-point: ( 0.69 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -2.092 4.802 -0.187) 5.242 1.713 ( -0.588 8.551 0.660) 8.597 2.126 ( -4.967 -0.618 -2.646) 5.662 2.537 ( -1.968 2.935 -1.574) 3.868 2.708 ( 2.779 -2.411 -0.869) 3.780 3.051 ( 10.927 4.589 -4.898) 12.824 3.236 ( -10.792 -0.530 2.003) 10.989 3.415 ( -2.476 1.260 4.320) 5.136 3.585 ( -5.099 3.059 2.673) 6.519 3.817 ( 3.601 0.085 1.973) 4.107 3.953 ( 3.212 0.133 -3.258) 4.577 4.031 ( 3.641 -4.656 0.850) 5.972 ======================= Grid point 404 (147/231) ======================= q-point: (-0.23 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -2.778 1.414 -1.580) 3.495 1.744 ( -3.977 4.481 1.849) 6.270 1.979 ( -5.466 -4.338 -1.299) 7.098 2.554 ( -2.048 9.135 -6.120) 11.184 2.799 ( 7.557 -1.371 0.599) 7.704 3.035 ( -10.811 0.012 0.962) 10.854 3.276 ( 6.569 5.473 -3.376) 9.193 3.376 ( -4.102 2.668 3.520) 6.028 3.522 ( -6.496 1.173 3.539) 7.489 3.862 ( 2.785 -2.586 3.134) 4.926 3.944 ( 1.410 -2.909 -2.826) 4.294 4.097 ( 5.561 -2.808 0.518) 6.252 ======================= Grid point 405 (148/231) ======================= q-point: (-0.15 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -0.398 -0.721 -0.670) 1.062 1.630 ( -10.945 -3.735 4.863) 12.545 1.918 ( 1.194 0.209 0.686) 1.393 2.594 ( -3.949 12.300 -7.620) 14.999 2.818 ( -7.150 -1.898 -2.224) 7.725 2.955 ( 6.620 -1.527 -0.732) 6.833 3.211 ( -10.344 -1.160 2.679) 10.748 3.402 ( -5.691 -1.827 6.554) 8.870 3.502 ( 3.251 10.686 -4.173) 11.923 3.890 ( 0.862 -2.060 1.479) 2.678 3.941 ( 1.183 -0.630 -1.057) 1.706 4.164 ( 7.928 -6.410 0.423) 10.204 ======================= Grid point 412 (149/231) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -0.000 8.854 -2.297) 9.147 1.195 ( -0.000 13.008 -2.534) 13.252 1.632 ( -0.000 14.450 -8.398) 16.714 2.231 ( 0.000 3.225 4.006) 5.143 2.747 ( -0.000 8.275 4.941) 9.638 3.054 ( 0.000 -7.945 13.479) 15.646 3.059 ( -0.000 -1.418 -5.502) 5.682 3.326 ( 0.000 3.011 3.364) 4.514 3.520 ( -0.000 10.911 -8.300) 13.709 3.735 ( 0.000 -6.309 1.361) 6.454 4.025 ( 0.000 -7.436 0.332) 7.444 4.555 ( -0.000 -5.522 -6.777) 8.742 ======================= Grid point 413 (150/231) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.237 7.342 -5.598) 9.236 1.328 ( 3.048 10.344 -0.859) 10.818 1.748 ( 0.787 14.412 -6.932) 16.012 2.324 ( 3.730 2.825 1.531) 4.924 2.878 ( -6.539 -4.039 7.847) 10.983 2.946 ( 6.386 7.778 9.177) 13.619 3.079 ( 2.343 -4.550 -2.275) 5.600 3.415 ( 4.094 1.259 3.980) 5.847 3.615 ( 2.574 7.148 -5.724) 9.512 3.689 ( 2.139 -7.249 1.369) 7.681 3.947 ( -2.583 -2.845 -1.538) 4.140 4.402 ( -8.338 -4.389 -7.366) 11.960 ======================= Grid point 414 (151/231) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 3.974 6.745 -1.799) 8.033 1.510 ( 3.970 12.286 2.495) 13.150 1.908 ( 3.885 11.327 -3.090) 12.367 2.419 ( 5.744 1.407 -3.196) 6.723 2.728 ( -5.227 -4.915 5.403) 8.982 3.021 ( -1.537 -6.750 -3.127) 7.596 3.230 ( 8.688 8.782 9.098) 15.343 3.493 ( 3.285 0.320 3.011) 4.467 3.647 ( 2.189 -8.399 2.843) 9.133 3.724 ( 1.437 7.801 -5.008) 9.381 3.875 ( -1.883 -1.504 -3.537) 4.280 4.168 ( -11.012 -2.216 -5.346) 12.440 ======================= Grid point 415 (152/231) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 3.921 6.553 1.553) 7.793 1.707 ( 1.760 13.165 4.587) 14.052 2.073 ( 5.251 5.040 1.271) 7.388 2.554 ( 10.424 -0.159 -5.403) 11.742 2.644 ( -3.499 1.454 0.287) 3.800 2.865 ( -5.214 -8.289 -3.478) 10.391 3.396 ( 1.507 0.445 2.203) 2.706 3.588 ( -4.766 1.195 5.811) 7.610 3.609 ( 7.742 0.939 2.427) 8.168 3.780 ( -1.427 2.168 -3.011) 3.976 3.849 ( 0.851 3.047 -4.294) 5.334 3.981 ( -4.879 -3.877 -1.181) 6.343 ======================= Grid point 416 (153/231) ======================= q-point: ( 0.69 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -0.539 4.549 1.766) 4.910 1.841 ( -1.930 10.234 4.369) 11.293 2.160 ( 0.249 -1.963 1.708) 2.614 2.590 ( -3.457 0.286 -5.516) 6.516 2.653 ( 2.814 -0.624 -3.314) 4.392 2.857 ( 11.084 4.722 -2.309) 12.267 3.348 ( -3.964 -3.504 -1.404) 5.474 3.543 ( -5.788 4.452 7.375) 10.378 3.714 ( -5.726 1.719 0.224) 5.982 3.755 ( 5.155 1.299 0.939) 5.399 3.883 ( 1.878 -6.037 -2.778) 6.906 3.936 ( 2.968 1.559 -0.097) 3.354 ======================= Grid point 417 (154/231) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -4.815 1.857 0.900) 5.239 1.878 ( -4.390 6.346 3.966) 8.676 2.040 ( -6.744 -6.105 0.199) 9.099 2.611 ( 4.741 2.443 -1.921) 5.669 2.704 ( 1.035 6.664 -6.920) 9.663 3.140 ( 12.794 5.041 -1.519) 13.835 3.205 ( -7.995 -1.370 -1.414) 8.234 3.493 ( -5.650 0.621 6.846) 8.898 3.649 ( -4.607 1.749 3.291) 5.926 3.793 ( 1.017 -5.006 0.714) 5.158 3.867 ( 3.561 -1.366 -4.093) 5.595 4.006 ( 3.025 -0.516 0.534) 3.115 ======================= Grid point 418 (155/231) ======================= q-point: (-0.15 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -4.522 0.695 1.716) 4.886 1.798 ( -10.188 -3.023 4.853) 11.683 1.929 ( -1.041 1.579 1.754) 2.580 2.730 ( 1.669 9.543 -6.379) 11.600 2.775 ( 4.687 1.880 -4.153) 6.538 2.993 ( -10.818 -3.234 -3.049) 11.696 3.331 ( -1.389 1.240 3.321) 3.807 3.450 ( 1.572 -1.960 2.519) 3.558 3.585 ( -5.291 5.283 1.410) 7.609 3.794 ( 5.536 -5.867 2.909) 8.575 3.911 ( 2.210 1.894 -3.181) 4.311 4.023 ( 1.595 -3.971 -0.404) 4.299 ======================= Grid point 426 (156/231) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -0.000 6.719 -5.786) 8.867 1.316 ( -0.000 3.257 -9.069) 9.636 1.847 ( -0.000 11.253 -5.750) 12.637 2.389 ( 0.000 7.644 9.150) 11.923 2.903 ( 0.000 -13.331 11.422) 17.555 2.986 ( -0.000 -1.864 -7.061) 7.303 3.020 ( 0.000 12.792 10.073) 16.282 3.401 ( 0.000 2.568 2.057) 3.290 3.537 ( 0.000 -9.382 1.781) 9.549 3.714 ( -0.000 8.982 -4.980) 10.270 3.938 ( -0.000 -2.083 -2.894) 3.566 4.402 ( -0.000 -4.915 -7.449) 8.925 ======================= Grid point 427 (157/231) ======================= q-point: ( 0.54 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 1.693 4.462 -3.199) 5.746 1.442 ( 10.341 4.409 -7.070) 13.280 1.941 ( 1.758 6.245 -1.565) 6.673 2.466 ( -3.116 7.019 7.838) 10.974 2.775 ( -3.434 -5.560 5.535) 8.564 2.956 ( 0.566 -4.953 -5.486) 7.413 3.231 ( 5.301 11.371 8.870) 15.364 3.437 ( 1.319 -4.566 1.823) 5.090 3.503 ( 5.383 -3.778 2.942) 7.204 3.788 ( -0.151 8.344 -4.749) 9.602 3.887 ( -2.054 -1.780 -4.192) 4.996 4.276 ( -6.224 -3.746 -5.870) 9.340 ======================= Grid point 428 (158/231) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 6.057 4.091 1.089) 7.390 1.684 ( 12.428 5.775 -4.305) 14.365 2.026 ( 4.210 0.331 3.785) 5.671 2.482 ( -2.114 2.662 4.747) 5.838 2.746 ( -2.374 6.981 0.106) 7.374 2.850 ( -3.305 -7.103 -4.655) 9.113 3.375 ( 0.497 -3.532 1.952) 4.066 3.481 ( 8.548 2.091 3.367) 9.422 3.601 ( 4.761 0.382 3.366) 5.843 3.806 ( -2.845 0.775 -3.964) 4.940 3.857 ( 0.268 4.507 -3.075) 5.462 4.095 ( -8.803 -2.230 -3.119) 9.602 ======================= Grid point 429 (159/231) ======================= q-point: ( 0.69 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 4.273 1.863 1.413) 4.871 1.910 ( 6.960 4.818 -2.027) 8.704 2.116 ( 3.338 -1.636 5.603) 6.724 2.517 ( 4.202 0.149 1.062) 4.337 2.656 ( -5.180 -3.931 -3.015) 7.167 2.857 ( 0.532 12.379 -2.074) 12.563 3.330 ( 0.058 -5.909 0.411) 5.924 3.648 ( 7.455 0.250 -2.317) 7.811 3.672 ( 0.630 2.465 4.524) 5.191 3.764 ( -1.138 -0.266 -1.452) 1.863 3.853 ( -5.395 -2.710 0.523) 6.060 3.958 ( -2.583 3.183 -2.105) 4.608 ======================= Grid point 430 (160/231) ======================= q-point: ( 0.77 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -0.558 -0.739 0.531) 1.068 2.007 ( 0.034 3.423 1.289) 3.658 2.069 ( -4.145 -6.497 -0.170) 7.709 2.533 ( 0.834 -0.049 -0.869) 1.206 2.726 ( 7.215 6.358 -0.343) 9.623 3.023 ( 5.519 11.239 -1.157) 12.575 3.260 ( -2.092 -4.981 0.025) 5.403 3.621 ( -7.161 -4.035 2.454) 8.578 3.718 ( -0.069 -3.659 -2.057) 4.198 3.736 ( -1.631 -0.246 1.189) 2.034 3.787 ( 4.002 2.492 -0.484) 4.739 3.982 ( 0.628 1.561 -0.159) 1.690 ======================= Grid point 431 (161/231) ======================= q-point: (-0.15 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -3.420 -1.316 1.085) 3.821 1.910 ( -5.910 -6.422 1.232) 8.814 2.013 ( -3.350 3.726 3.285) 5.992 2.600 ( 6.552 -0.154 -1.621) 6.751 2.866 ( -0.363 9.663 -5.500) 11.125 3.127 ( -7.681 -1.380 -1.906) 8.033 3.264 ( 10.048 4.042 -0.663) 10.851 3.442 ( -5.388 -8.589 5.066) 11.335 3.665 ( 0.864 -5.973 0.190) 6.038 3.729 ( -3.020 3.679 2.299) 5.286 3.875 ( 3.516 2.834 -2.741) 5.283 3.991 ( 0.023 -0.883 0.118) 0.891 ======================= Grid point 440 (162/231) ======================= q-point: ( 0.54 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -0.000 -0.136 -5.800) 5.801 1.340 ( -0.000 5.453 -3.065) 6.255 1.955 ( 0.000 -0.583 1.900) 1.988 2.617 ( 0.000 8.116 8.844) 12.004 2.760 ( 0.000 -3.037 3.739) 4.817 2.892 ( -0.000 -2.794 -7.379) 7.890 3.311 ( 0.000 1.982 5.061) 5.435 3.378 ( 0.000 -0.888 5.637) 5.707 3.452 ( -0.000 1.556 0.511) 1.638 3.854 ( -0.000 6.902 -3.950) 7.952 3.874 ( -0.000 -1.326 -4.803) 4.983 4.273 ( -0.000 -3.786 -4.831) 6.138 ======================= Grid point 441 (163/231) ======================= q-point: ( 0.62 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 4.908 0.880 -0.256) 4.993 1.488 ( 10.808 4.248 -2.250) 11.829 1.955 ( 2.584 -4.770 5.405) 7.658 2.625 ( -6.175 4.155 3.405) 8.185 2.810 ( 0.033 -2.270 -4.968) 5.462 2.843 ( 0.217 6.216 1.836) 6.485 3.272 ( 2.648 -10.145 2.170) 10.707 3.445 ( 1.162 4.213 1.081) 4.502 3.531 ( 4.724 2.322 1.155) 5.389 3.842 ( -1.473 0.788 -2.222) 2.780 3.902 ( -0.395 4.928 -2.620) 5.595 4.183 ( -4.849 -2.408 -3.073) 6.225 ======================= Grid point 442 (164/231) ======================= q-point: ( 0.69 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 6.788 -0.785 0.475) 6.850 1.740 ( 12.475 2.926 -2.922) 13.142 2.010 ( 6.421 -4.027 7.799) 10.876 2.555 ( -4.037 0.208 -0.836) 4.128 2.705 ( -5.174 -0.622 -1.327) 5.377 2.983 ( 1.163 12.815 1.545) 12.960 3.230 ( 2.870 -9.379 1.518) 9.925 3.513 ( 5.125 -0.965 -3.953) 6.544 3.622 ( 4.509 -0.230 -1.091) 4.644 3.827 ( -2.581 2.858 1.255) 4.050 3.913 ( -2.315 0.693 0.006) 2.417 4.058 ( -6.240 0.879 -1.747) 6.539 ======================= Grid point 443 (165/231) ======================= q-point: (-0.23 -0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 4.250 -2.897 -0.462) 5.164 1.917 ( 8.123 -0.218 -4.238) 9.165 2.043 ( -0.467 -7.732 -0.156) 7.748 2.588 ( 3.975 4.585 2.828) 6.695 2.647 ( -0.626 3.258 4.837) 5.865 3.130 ( -0.585 12.306 0.607) 12.335 3.189 ( 2.528 -7.423 1.756) 8.036 3.559 ( 3.662 -4.691 -6.964) 9.160 3.676 ( 3.691 -2.181 -2.529) 4.978 3.800 ( -6.793 -1.468 -0.503) 6.968 3.825 ( -2.348 3.025 4.704) 6.066 4.010 ( -2.028 1.959 -0.353) 2.842 ======================= Grid point 454 (166/231) ======================= q-point: ( 0.62 0.62 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 0.000 1.229 2.597) 2.873 1.433 ( -0.000 4.058 1.790) 4.435 1.895 ( 0.000 -5.129 6.326) 8.144 2.691 ( -0.000 -4.357 -7.060) 8.296 2.833 ( -0.000 8.078 -2.384) 8.423 2.890 ( 0.000 5.544 6.251) 8.355 3.142 ( 0.000 -11.167 1.439) 11.259 3.467 ( -0.000 0.049 -0.997) 0.998 3.499 ( -0.000 0.416 -2.599) 2.632 3.876 ( -0.000 3.815 1.496) 4.098 3.940 ( -0.000 3.104 -1.495) 3.445 4.199 ( -0.000 -0.802 -2.529) 2.653 ======================= Grid point 455 (167/231) ======================= q-point: (-0.31 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 2.953 0.686 2.755) 4.097 1.576 ( 9.524 3.421 2.742) 10.485 1.909 ( 3.514 -2.401 7.402) 8.538 2.572 ( -3.205 -6.364 -7.117) 10.071 2.835 ( -5.514 6.603 -0.092) 8.603 3.050 ( 4.897 9.012 3.304) 10.776 3.066 ( 3.862 -10.385 0.725) 11.103 3.436 ( 0.179 -3.054 -3.929) 4.980 3.522 ( 4.286 -2.673 -2.959) 5.854 3.907 ( -1.935 3.632 1.113) 4.263 3.953 ( -1.168 0.933 1.228) 1.935 4.161 ( -4.078 2.196 -1.618) 4.906 ======================= Grid point 456 (168/231) ======================= q-point: (-0.23 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 4.198 -1.691 0.480) 4.551 1.762 ( 8.013 0.094 -2.160) 8.299 1.962 ( 1.603 -4.883 2.556) 5.740 2.510 ( 4.917 -0.304 2.748) 5.641 2.799 ( -5.828 6.222 0.535) 8.542 3.034 ( 4.093 -10.261 1.169) 11.109 3.244 ( 2.957 10.234 3.159) 11.111 3.419 ( 4.710 -4.274 -5.275) 8.263 3.557 ( 4.434 -4.669 -3.623) 7.388 3.886 ( -3.533 1.732 -1.444) 4.191 3.916 ( -3.664 0.245 2.700) 4.558 4.100 ( -5.581 2.925 0.028) 6.301 ======================= Grid point 468 (169/231) ======================= q-point: (-0.31 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 0.000 4.560 5.048) 6.803 1.514 ( 0.000 1.325 5.150) 5.317 1.895 ( 0.000 0.920 7.462) 7.518 2.501 ( -0.000 -7.876 -8.841) 11.840 2.907 ( 0.000 -9.363 -1.508) 9.484 3.018 ( -0.000 9.657 -3.338) 10.217 3.043 ( 0.000 4.411 6.609) 7.946 3.376 ( 0.000 -8.950 -3.441) 9.589 3.440 ( -0.000 -1.645 -2.323) 2.846 3.945 ( -0.000 0.972 -2.092) 2.307 3.985 ( 0.000 0.727 3.832) 3.900 4.232 ( -0.000 5.277 -1.121) 5.395 ======================= Grid point 469 (170/231) ======================= q-point: (-0.23 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -1.993 2.224 3.271) 4.429 1.622 ( 6.920 -1.476 1.090) 7.159 1.936 ( -0.375 0.080 4.321) 4.338 2.422 ( 3.624 -3.687 -1.842) 5.488 2.844 ( 3.104 -8.132 -0.922) 8.753 2.988 ( -5.821 5.877 0.695) 8.301 3.248 ( 7.104 7.073 2.217) 10.267 3.276 ( 2.658 -8.990 -1.864) 9.558 3.435 ( 2.495 -3.591 -3.437) 5.562 3.930 ( -1.204 -0.302 -1.890) 2.261 3.974 ( -2.138 -0.470 2.002) 2.967 4.246 ( -5.035 5.951 -0.577) 7.817 ======================= Grid point 482 (171/231) ======================= q-point: (-0.23 -0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -0.000 2.297 -0.327) 2.320 1.516 ( 0.000 -4.957 3.260) 5.933 1.982 ( 0.000 2.008 4.684) 5.097 2.308 ( -0.000 -5.629 -4.456) 7.180 2.749 ( 0.000 -3.806 1.259) 4.008 3.132 ( 0.000 -13.584 1.049) 13.625 3.141 ( 0.000 1.706 4.448) 4.764 3.227 ( -0.000 12.119 -2.305) 12.336 3.376 ( -0.000 -2.862 -2.881) 4.061 3.920 ( 0.000 -2.369 -1.112) 2.617 3.987 ( 0.000 -1.179 0.085) 1.182 4.358 ( -0.000 7.003 -1.512) 7.165 ======================= Grid point 553 (172/231) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 -0.000 15.970) 15.970 0.516 ( 0.000 -0.000 15.970) 15.970 0.804 ( 0.000 -0.000 25.490) 25.490 2.400 ( -0.000 0.000 -9.653) 9.653 2.400 ( -0.000 0.000 -9.653) 9.653 2.981 ( 0.000 -0.000 5.999) 5.999 2.981 ( 0.000 -0.000 5.999) 5.999 3.282 ( -0.000 0.000 -0.661) 0.661 3.282 ( -0.000 0.000 -0.661) 0.661 3.317 ( -0.000 0.000 -14.133) 14.133 4.524 ( 0.000 -0.000 8.569) 8.569 4.982 ( -0.000 0.000 -2.588) 2.588 ======================= Grid point 554 (173/231) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.878 0.507 13.964) 14.001 0.636 ( 1.931 1.115 17.616) 17.757 1.044 ( 11.378 6.569 9.603) 16.274 2.352 ( 3.389 1.957 -4.576) 6.021 2.477 ( 4.758 2.747 -9.934) 11.352 2.897 ( -4.542 -2.622 6.107) 8.050 3.179 ( 7.043 4.066 -1.967) 8.367 3.256 ( 4.638 2.678 -3.933) 6.645 3.325 ( 1.771 1.022 0.078) 2.046 3.572 ( 14.723 8.500 -12.504) 21.104 4.466 ( -7.010 -4.047 7.205) 10.837 4.802 ( -12.199 -7.043 0.508) 14.095 ======================= Grid point 555 (174/231) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 6.935 4.004 8.084) 11.379 0.756 ( 4.379 2.528 11.691) 12.738 1.292 ( 9.605 5.545 -5.768) 12.501 2.548 ( 12.383 7.149 6.314) 15.630 2.558 ( 4.578 2.643 -8.834) 10.295 2.816 ( -3.719 -2.147 5.344) 6.856 3.249 ( 4.385 2.532 -12.027) 13.049 3.363 ( 1.384 0.799 0.547) 1.689 3.447 ( 6.819 3.937 6.350) 10.116 3.809 ( 8.804 5.083 -7.970) 12.918 4.253 ( -12.649 -7.303 4.739) 15.356 4.488 ( -13.916 -8.034 -1.109) 16.107 ======================= Grid point 556 (175/231) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 10.289 5.940 2.842) 12.216 0.910 ( 6.769 3.908 3.284) 8.478 1.497 ( 10.164 5.868 -5.703) 13.049 2.623 ( 2.066 1.193 -2.514) 3.466 2.775 ( 0.019 0.011 0.035) 0.041 2.903 ( 14.359 8.290 10.433) 19.589 3.331 ( 5.230 3.020 -8.737) 10.621 3.393 ( 1.034 0.597 0.858) 1.471 3.564 ( 2.131 1.231 1.551) 2.909 3.906 ( -10.593 -6.116 -2.644) 12.514 3.931 ( -5.877 -3.393 2.894) 7.377 4.206 ( -7.056 -4.074 -2.973) 8.674 ======================= Grid point 557 (176/231) ======================= q-point: ( 0.54 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 7.876 4.547 -0.977) 9.147 1.118 ( 10.709 6.183 -0.780) 12.390 1.737 ( 11.068 6.390 -0.815) 12.806 2.628 ( -1.826 -1.054 6.620) 6.948 2.825 ( 4.768 2.753 -7.532) 9.330 3.203 ( 5.015 2.895 4.848) 7.552 3.417 ( 0.706 0.408 1.238) 1.482 3.417 ( 1.887 1.090 2.892) 3.621 3.430 ( -11.804 -6.815 -7.422) 15.520 3.691 ( 0.275 0.158 0.485) 0.579 3.792 ( -5.945 -3.433 -0.297) 6.872 4.176 ( 1.453 0.839 -0.961) 1.934 ======================= Grid point 558 (177/231) ======================= q-point: ( 0.62 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 6.805 3.929 -3.622) 8.653 1.343 ( 8.850 5.110 -3.309) 10.741 1.973 ( 7.926 4.576 -0.050) 9.152 2.593 ( -3.295 -1.902 8.971) 9.744 2.925 ( 5.605 3.236 -8.173) 10.425 2.955 ( -12.984 -7.496 -7.633) 16.823 3.318 ( -8.275 -4.777 6.837) 11.749 3.432 ( 0.185 0.107 1.784) 1.797 3.435 ( 0.672 0.388 2.200) 2.333 3.745 ( 4.659 2.690 1.752) 5.658 3.824 ( 6.495 3.750 -2.583) 7.932 4.186 ( -0.763 -0.441 -0.038) 0.882 ======================= Grid point 559 (178/231) ======================= q-point: ( 0.69 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 3.828 2.210 -5.779) 7.275 1.500 ( 5.535 3.195 -4.931) 8.072 2.037 ( -1.186 -0.685 -7.831) 7.950 2.526 ( -4.925 -2.844 9.069) 10.705 2.809 ( 2.281 1.317 0.019) 2.634 3.025 ( 4.870 2.812 -7.043) 9.013 3.102 ( -10.487 -6.055 6.159) 13.586 3.434 ( -0.649 -0.375 2.387) 2.501 3.441 ( -1.266 -0.731 1.800) 2.319 3.854 ( 3.447 1.990 3.156) 5.080 3.978 ( 5.968 3.445 -3.992) 7.964 4.156 ( -0.937 -0.541 1.531) 1.875 ======================= Grid point 560 (179/231) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 2.522 1.456 -4.586) 5.433 1.564 ( 1.207 0.697 -5.205) 5.388 1.979 ( 0.133 0.077 -9.785) 9.786 2.422 ( -6.068 -3.503 7.702) 10.412 2.879 ( -6.919 -3.995 4.177) 9.015 2.988 ( 7.845 4.529 3.025) 9.550 3.101 ( 3.276 1.891 -5.697) 6.838 3.359 ( -6.648 -3.838 0.259) 7.680 3.416 ( -1.652 -0.954 2.817) 3.402 3.918 ( 1.130 0.652 3.409) 3.650 4.017 ( -0.705 -0.407 -2.717) 2.836 4.218 ( 5.192 2.998 1.603) 6.206 ======================= Grid point 567 (180/231) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.000 7.280 12.351) 14.337 0.748 ( 0.000 8.020 10.230) 12.999 1.066 ( 0.000 10.168 14.070) 17.360 2.257 ( -0.000 -3.423 -6.553) 7.393 2.481 ( -0.000 7.649 -8.057) 11.109 3.025 ( 0.000 3.283 6.453) 7.240 3.088 ( 0.000 2.168 2.497) 3.307 3.216 ( -0.000 2.854 -10.731) 11.104 3.241 ( 0.000 -0.779 0.121) 0.788 3.583 ( -0.000 15.548 -8.106) 17.534 4.485 ( 0.000 -8.893 7.036) 11.340 4.844 ( 0.000 -8.499 -1.348) 8.605 ======================= Grid point 568 (181/231) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.774 12.198 6.042) 13.634 0.852 ( -1.275 8.720 12.985) 15.693 1.227 ( 3.316 9.381 -2.220) 10.194 2.322 ( 11.036 -1.286 -2.734) 11.442 2.564 ( 3.249 8.198 -2.710) 9.225 2.938 ( -8.071 1.663 6.581) 10.546 3.191 ( 3.356 3.584 -9.758) 10.924 3.266 ( 4.675 -1.525 -3.799) 6.214 3.367 ( 9.411 3.948 6.648) 12.180 3.727 ( 4.657 8.686 -6.822) 11.986 4.342 ( -6.131 -11.564 5.179) 14.076 4.646 ( -11.379 -7.414 -2.104) 13.743 ======================= Grid point 569 (182/231) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 2.901 13.091 1.273) 13.469 0.954 ( -1.750 9.927 10.424) 14.501 1.393 ( 7.501 9.346 -6.927) 13.842 2.489 ( 9.966 -1.695 -8.493) 13.203 2.775 ( 6.034 5.931 9.073) 12.406 2.864 ( -0.894 4.148 6.657) 7.895 3.259 ( 4.352 0.962 -7.604) 8.814 3.318 ( 3.397 1.137 -4.687) 5.899 3.542 ( 4.484 2.034 4.471) 6.651 3.873 ( 5.655 3.595 -2.869) 7.289 4.090 ( -10.969 -10.465 3.270) 15.508 4.328 ( -14.177 -6.736 -3.197) 16.018 ======================= Grid point 570 (183/231) ======================= q-point: ( 0.54 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 3.126 8.984 1.661) 9.656 1.098 ( 3.623 13.904 3.680) 14.832 1.633 ( 9.731 10.219 -2.297) 14.297 2.597 ( 6.980 -1.029 -7.341) 10.181 2.767 ( -1.571 -1.762 5.009) 5.537 3.140 ( 9.825 7.673 8.096) 14.865 3.269 ( 2.655 -8.622 -3.520) 9.684 3.400 ( 3.064 6.382 -4.116) 8.189 3.610 ( -0.258 3.139 -0.853) 3.263 3.782 ( -13.639 -3.904 -0.501) 14.195 3.878 ( -7.163 -4.065 0.287) 8.241 4.129 ( 1.057 -3.235 0.021) 3.403 ======================= Grid point 571 (184/231) ======================= q-point: ( 0.62 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 3.023 7.784 1.696) 8.521 1.319 ( 4.771 12.931 -0.962) 13.817 1.899 ( 8.629 9.206 0.478) 12.627 2.633 ( -0.564 -2.452 3.873) 4.618 2.798 ( 6.547 -0.745 -5.258) 8.430 3.049 ( -9.248 -11.145 -7.502) 16.310 3.356 ( 2.897 2.995 3.080) 5.182 3.466 ( -4.129 -0.384 3.126) 5.193 3.548 ( -7.205 6.004 -0.958) 9.427 3.689 ( 3.920 0.916 0.136) 4.028 3.775 ( 1.343 1.156 0.811) 1.949 4.151 ( 2.513 -3.393 0.876) 4.312 ======================= Grid point 572 (185/231) ======================= q-point: ( 0.69 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 1.802 5.065 -1.449) 5.568 1.501 ( 2.469 11.094 -2.832) 11.713 2.053 ( -0.325 4.058 -4.263) 5.895 2.585 ( -2.417 -4.042 6.680) 8.173 2.778 ( -2.137 -4.722 -2.780) 5.882 2.949 ( 6.565 3.605 -7.442) 10.558 3.272 ( -11.425 -2.655 3.998) 12.392 3.419 ( 0.390 -0.433 1.911) 1.998 3.518 ( -3.306 3.951 1.970) 5.515 3.808 ( 4.759 1.534 2.752) 5.708 3.890 ( 6.530 3.952 -2.350) 7.987 4.139 ( 0.692 -4.392 1.091) 4.578 ======================= Grid point 573 (186/231) ======================= q-point: (-0.23 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.579 1.717 -4.046) 4.433 1.604 ( -0.825 8.376 -3.206) 9.006 1.987 ( -4.139 1.253 -8.606) 9.631 2.507 ( -4.348 -3.459 6.203) 8.327 2.827 ( 8.126 -0.777 1.371) 8.278 3.051 ( -9.838 -1.389 2.708) 10.298 3.098 ( 3.354 7.754 -5.173) 9.907 3.401 ( -2.498 -2.118 3.116) 4.520 3.494 ( -4.457 2.275 2.833) 5.750 3.895 ( 3.182 0.012 2.752) 4.206 3.983 ( 2.217 -0.665 -4.085) 4.696 4.144 ( 4.387 -1.733 1.907) 5.088 ======================= Grid point 581 (187/231) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -0.000 14.531 4.499) 15.212 0.948 ( -0.000 7.800 1.598) 7.962 1.336 ( -0.000 12.101 -2.101) 12.282 2.202 ( -0.000 0.446 0.294) 0.534 2.604 ( -0.000 7.582 0.150) 7.584 3.077 ( -0.000 -1.802 -3.885) 4.282 3.144 ( 0.000 2.812 7.415) 7.930 3.280 ( 0.000 2.578 3.482) 4.332 3.281 ( -0.000 8.506 -6.778) 10.876 3.748 ( -0.000 5.015 -2.938) 5.812 4.274 ( 0.000 -14.294 3.687) 14.761 4.663 ( 0.000 -7.532 -4.993) 9.037 ======================= Grid point 582 (188/231) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -1.030 10.879 -2.805) 11.282 1.109 ( 2.417 10.668 4.819) 11.952 1.425 ( -0.336 13.700 -6.875) 15.332 2.293 ( 6.986 0.442 -1.526) 7.164 2.758 ( 6.732 9.382 7.605) 13.827 2.990 ( -6.514 -1.256 4.138) 7.819 3.152 ( 1.539 -2.265 -0.942) 2.896 3.330 ( 0.989 9.111 -7.818) 12.046 3.466 ( 8.012 2.352 4.979) 9.722 3.804 ( 3.784 0.653 -0.018) 3.840 4.102 ( -4.200 -12.957 1.852) 13.746 4.479 ( -10.079 -6.194 -6.891) 13.691 ======================= Grid point 583 (189/231) ======================= q-point: ( 0.54 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 3.279 9.901 -3.140) 10.892 1.261 ( 0.106 13.121 6.673) 14.720 1.607 ( 5.866 14.806 -4.259) 16.486 2.402 ( 7.768 -1.075 -6.655) 10.285 2.843 ( -5.991 -2.834 6.865) 9.542 3.072 ( 9.762 7.890 8.947) 15.414 3.146 ( 2.337 -4.516 -2.469) 5.653 3.421 ( 1.702 8.405 -5.576) 10.229 3.595 ( 3.460 1.863 1.709) 4.285 3.865 ( 2.615 -8.992 3.602) 10.033 3.908 ( -4.875 -3.817 -0.964) 6.266 4.191 ( -12.502 -3.178 -6.613) 14.496 ======================= Grid point 584 (190/231) ======================= q-point: ( 0.62 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 3.698 9.440 0.104) 10.139 1.432 ( 0.580 15.194 5.694) 16.236 1.865 ( 7.720 12.795 -1.051) 14.981 2.517 ( 9.026 -0.729 -8.205) 12.219 2.739 ( -2.786 -5.033 5.465) 7.935 3.034 ( -4.141 -9.178 -4.235) 10.924 3.339 ( 5.636 5.672 4.856) 9.355 3.531 ( 1.989 6.494 1.135) 6.886 3.640 ( 0.424 -0.737 -2.297) 2.449 3.725 ( -5.417 -0.283 1.130) 5.541 3.810 ( -5.773 -1.276 -2.207) 6.311 4.060 ( 1.631 -3.952 0.201) 4.280 ======================= Grid point 585 (191/231) ======================= q-point: ( 0.69 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.170 8.173 1.371) 8.289 1.605 ( 0.135 14.038 2.905) 14.336 2.082 ( 3.427 8.145 -1.763) 9.011 2.576 ( -0.364 -2.788 -2.105) 3.512 2.739 ( 4.834 -3.633 -0.989) 6.127 2.840 ( -1.021 -4.579 -4.290) 6.357 3.405 ( -2.672 -2.262 -1.114) 3.674 3.477 ( -6.582 3.712 4.680) 8.888 3.645 ( -5.643 4.293 -1.251) 7.200 3.739 ( 5.774 1.287 3.256) 6.753 3.829 ( 4.322 4.232 -1.161) 6.159 4.052 ( 2.636 -6.804 0.922) 7.355 ======================= Grid point 586 (192/231) ======================= q-point: ( 0.77 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -3.617 5.321 0.093) 6.435 1.721 ( -1.990 10.454 1.252) 10.715 2.080 ( -6.320 2.193 -6.565) 9.373 2.540 ( -0.893 -1.719 1.605) 2.516 2.702 ( 3.608 -2.920 -0.340) 4.654 3.009 ( 11.175 6.107 -3.702) 13.261 3.241 ( -9.890 -1.918 -0.663) 10.096 3.465 ( -3.533 2.586 5.651) 7.149 3.607 ( -3.975 3.473 1.954) 5.628 3.831 ( 4.069 -0.295 0.653) 4.132 3.924 ( 2.313 -0.662 -2.376) 3.382 4.043 ( 4.139 -4.520 1.519) 6.315 ======================= Grid point 595 (193/231) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -0.000 7.231 -5.199) 8.906 1.162 ( -0.000 9.492 -4.414) 10.468 1.548 ( -0.000 13.895 -8.847) 16.472 2.285 ( 0.000 5.190 7.381) 9.023 2.816 ( 0.000 10.554 9.182) 13.989 3.003 ( -0.000 -2.056 -6.200) 6.532 3.179 ( 0.000 -6.705 12.252) 13.967 3.355 ( 0.000 2.656 2.740) 3.817 3.442 ( -0.000 11.191 -7.588) 13.521 3.754 ( 0.000 -5.132 2.433) 5.680 4.023 ( 0.000 -9.022 -0.862) 9.064 4.480 ( -0.000 -5.969 -9.003) 10.802 ======================= Grid point 596 (194/231) ======================= q-point: ( 0.54 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 1.154 7.578 -5.065) 9.187 1.301 ( 7.064 7.419 -4.785) 11.306 1.686 ( 1.984 15.257 -5.816) 16.448 2.358 ( -0.842 5.175 5.553) 7.637 2.922 ( -4.746 -4.198 0.015) 6.336 3.035 ( 6.792 9.691 9.710) 15.308 3.088 ( -0.826 -6.257 5.025) 8.067 3.440 ( 3.205 2.877 0.518) 4.338 3.564 ( 4.156 7.357 -3.728) 9.236 3.711 ( 2.479 -9.315 2.875) 10.058 3.929 ( -2.561 -3.954 -2.126) 5.169 4.324 ( -7.891 -3.759 -8.975) 12.528 ======================= Grid point 597 (195/231) ======================= q-point: ( 0.62 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 5.325 8.024 -0.817) 9.665 1.515 ( 8.103 9.656 -1.475) 12.691 1.880 ( 5.014 12.861 -2.548) 14.037 2.412 ( 1.000 4.388 1.678) 4.803 2.773 ( -5.425 -6.020 3.457) 8.810 2.995 ( -1.990 -7.550 -1.812) 8.015 3.309 ( 7.150 7.462 7.191) 12.590 3.515 ( 3.684 0.699 1.684) 4.110 3.663 ( -1.329 1.854 -2.177) 3.153 3.695 ( 5.619 -2.574 1.501) 6.360 3.841 ( -2.441 -2.494 -3.637) 5.040 4.117 ( -9.145 -1.009 -5.106) 10.522 ======================= Grid point 598 (196/231) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 4.195 7.089 0.583) 8.257 1.739 ( 4.216 11.507 1.902) 12.402 2.078 ( 5.179 7.346 0.100) 8.989 2.518 ( 6.237 4.219 -1.936) 7.775 2.652 ( -3.497 -3.617 0.810) 5.096 2.837 ( -4.781 -7.969 -1.841) 9.474 3.408 ( -0.268 -1.260 0.544) 1.398 3.625 ( 0.430 1.994 1.915) 2.798 3.638 ( 2.550 1.604 2.674) 4.028 3.754 ( -0.288 1.143 -1.837) 2.183 3.816 ( 1.706 3.974 -2.185) 4.846 3.973 ( -3.393 -4.225 -0.453) 5.438 ======================= Grid point 599 (197/231) ======================= q-point: ( 0.77 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -0.601 4.568 0.204) 4.611 1.881 ( -1.662 9.819 3.845) 10.676 2.156 ( -1.400 -0.087 -2.488) 2.856 2.543 ( -1.913 1.567 -4.139) 4.821 2.639 ( 1.166 -3.443 0.327) 3.650 2.846 ( 10.650 5.709 0.039) 12.083 3.337 ( -4.458 -3.214 -0.979) 5.583 3.607 ( -5.046 4.664 5.836) 9.015 3.705 ( -2.218 2.608 -2.225) 4.084 3.759 ( 3.298 -0.099 0.100) 3.301 3.862 ( 0.915 -5.653 -1.478) 5.914 3.941 ( 3.850 0.331 1.193) 4.045 ======================= Grid point 609 (198/231) ======================= q-point: ( 0.54 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.000 7.319 -5.352) 9.067 1.228 ( -0.000 3.238 -9.213) 9.766 1.797 ( -0.000 13.526 -4.576) 14.279 2.481 ( 0.000 7.951 10.002) 12.777 2.917 ( -0.000 -2.201 -7.488) 7.805 3.018 ( 0.000 -15.425 12.590) 19.911 3.121 ( 0.000 11.904 10.921) 16.155 3.417 ( -0.000 2.095 1.250) 2.440 3.542 ( 0.000 -4.319 -1.400) 4.541 3.676 ( -0.000 5.430 -2.455) 5.959 3.906 ( -0.000 -3.240 -3.873) 5.050 4.325 ( -0.000 -3.510 -8.512) 9.207 ======================= Grid point 610 (199/231) ======================= q-point: ( 0.62 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 3.670 5.607 -1.985) 6.989 1.375 ( 11.012 5.280 -6.547) 13.857 1.925 ( 2.286 9.484 -1.775) 9.916 2.545 ( -4.522 7.090 8.629) 12.049 2.817 ( -4.345 -4.579 1.134) 6.413 2.923 ( 0.643 -9.316 0.601) 9.358 3.309 ( 4.433 9.291 7.135) 12.525 3.455 ( 1.338 -4.338 1.897) 4.920 3.527 ( 5.989 -3.863 2.022) 7.408 3.742 ( -0.220 8.768 -4.663) 9.934 3.844 ( -1.780 -2.189 -4.762) 5.535 4.220 ( -5.547 -2.102 -5.681) 8.214 ======================= Grid point 611 (200/231) ======================= q-point: ( 0.69 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 6.631 4.373 0.121) 7.944 1.640 ( 13.423 5.818 -4.439) 15.288 2.059 ( 4.975 4.142 3.043) 7.152 2.534 ( -3.412 1.489 5.764) 6.862 2.746 ( -4.847 4.162 -0.842) 6.444 2.819 ( -2.165 -5.824 -0.692) 6.252 3.391 ( -0.238 -4.507 1.639) 4.802 3.499 ( 7.610 0.003 0.066) 7.611 3.628 ( 5.662 -1.065 2.315) 6.209 3.771 ( -2.452 3.085 -3.438) 5.230 3.832 ( 0.878 5.410 -1.793) 5.767 4.068 ( -7.959 -1.547 -2.408) 8.458 ======================= Grid point 623 (201/231) ======================= q-point: ( 0.62 0.62 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -0.000 2.855 -2.689) 3.921 1.320 ( -0.000 7.086 -0.984) 7.154 1.969 ( -0.000 3.281 0.928) 3.410 2.685 ( 0.000 4.721 4.171) 6.299 2.809 ( 0.000 -8.140 6.483) 10.407 2.834 ( -0.000 -0.211 -3.442) 3.448 3.348 ( 0.000 -4.058 2.703) 4.876 3.425 ( 0.000 1.993 3.792) 4.284 3.453 ( -0.000 1.089 -0.311) 1.133 3.816 ( -0.000 7.808 -4.200) 8.866 3.831 ( -0.000 0.056 -3.827) 3.827 4.229 ( -0.000 -2.319 -4.224) 4.819 ======================= Grid point 624 (202/231) ======================= q-point: (-0.31 -0.38 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 4.948 2.258 0.169) 5.442 1.482 ( 9.565 6.470 0.971) 11.589 2.007 ( 3.196 -2.051 5.334) 6.548 2.632 ( -4.810 -1.064 -2.412) 5.485 2.771 ( -1.646 -3.074 -1.847) 3.946 2.884 ( 0.536 8.013 5.992) 10.020 3.286 ( 2.681 -10.663 0.535) 11.008 3.440 ( 0.424 1.556 -1.816) 2.429 3.532 ( 4.749 0.495 -0.844) 4.849 3.828 ( -1.282 3.535 -1.278) 3.972 3.882 ( 0.078 6.284 -0.974) 6.360 4.156 ( -4.496 -1.708 -2.487) 5.415 ======================= Grid point 637 (203/231) ======================= q-point: (-0.31 -0.31 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 3.299 4.846) 5.863 1.459 ( 0.000 5.447 3.643) 6.553 1.962 ( 0.000 -4.062 7.666) 8.676 2.612 ( -0.000 -5.681 -8.957) 10.607 2.815 ( -0.000 5.850 -1.243) 5.981 2.957 ( 0.000 6.147 7.372) 9.598 3.141 ( 0.000 -11.838 -1.942) 11.996 3.454 ( -0.000 -0.370 -1.765) 1.804 3.467 ( -0.000 -1.454 -3.527) 3.815 3.880 ( -0.000 4.386 -1.581) 4.662 3.943 ( -0.000 5.314 2.658) 5.942 4.175 ( -0.000 -0.509 -2.415) 2.468 ======================= Grid point 736 (204/231) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 -0.000 13.035) 13.035 0.654 ( 0.000 -0.000 13.035) 13.035 1.028 ( 0.000 -0.000 21.391) 21.391 2.313 ( -0.000 0.000 -8.567) 8.567 2.313 ( -0.000 0.000 -8.567) 8.567 3.033 ( 0.000 -0.000 4.876) 4.876 3.033 ( 0.000 -0.000 4.876) 4.876 3.184 ( -0.000 0.000 -13.601) 13.601 3.275 ( -0.000 0.000 -0.845) 0.845 3.275 ( -0.000 0.000 -0.845) 0.845 4.603 ( 0.000 -0.000 8.005) 8.005 4.954 ( -0.000 0.000 -3.232) 3.232 ======================= Grid point 737 (205/231) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.300 -0.173 12.841) 12.845 0.793 ( 3.330 1.923 14.868) 15.357 1.113 ( 2.621 1.513 5.213) 6.028 2.329 ( 7.349 4.243 -0.415) 8.496 2.383 ( 4.586 2.648 -9.830) 11.166 2.954 ( -4.378 -2.528 5.735) 7.645 3.092 ( 1.929 1.114 -11.065) 11.287 3.291 ( 9.748 5.628 6.152) 12.827 3.322 ( 2.054 1.186 -0.683) 2.468 3.461 ( 13.492 7.790 -10.850) 18.986 4.532 ( -7.851 -4.533 6.462) 11.133 4.799 ( -11.237 -6.488 -0.958) 13.011 ======================= Grid point 738 (206/231) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 4.634 2.676 9.544) 10.942 0.882 ( 0.621 0.358 14.184) 14.202 1.225 ( 8.517 4.917 -7.888) 12.607 2.465 ( 5.171 2.985 -10.321) 11.924 2.618 ( 14.719 8.498 7.716) 18.665 2.873 ( -4.006 -2.313 6.268) 7.790 3.135 ( 4.840 2.795 -11.189) 12.507 3.363 ( 1.641 0.947 -0.409) 1.938 3.493 ( 5.410 3.123 2.471) 6.718 3.733 ( 11.341 6.548 -7.103) 14.898 4.294 ( -13.668 -7.891 3.652) 16.200 4.489 ( -14.178 -8.186 1.259) 16.420 ======================= Grid point 739 (207/231) ======================= q-point: ( 0.54 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 8.219 4.745 5.326) 10.882 0.961 ( 3.908 2.256 7.081) 8.396 1.454 ( 11.967 6.909 -3.018) 14.144 2.558 ( 5.422 3.131 -9.500) 11.378 2.813 ( -2.710 -1.565 6.273) 7.010 2.991 ( 13.936 8.046 6.858) 17.493 3.245 ( 7.171 4.140 -7.735) 11.332 3.397 ( 1.306 0.754 -0.077) 1.510 3.553 ( -0.429 -0.248 -4.510) 4.537 3.863 ( -4.606 -2.659 -5.286) 7.498 3.962 ( -10.142 -5.856 3.138) 12.124 4.220 ( -7.525 -4.345 5.387) 10.224 ======================= Grid point 740 (208/231) ======================= q-point: ( 0.62 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 5.917 3.416 3.331) 7.601 1.123 ( 9.083 5.244 1.709) 10.627 1.740 ( 12.104 6.988 1.290) 14.036 2.647 ( 3.553 2.051 -4.063) 5.774 2.793 ( 0.211 0.122 2.342) 2.354 3.208 ( -3.914 -2.260 -4.100) 6.102 3.332 ( -0.919 -0.530 -11.200) 11.250 3.425 ( 1.033 0.597 0.426) 1.267 3.456 ( 2.726 1.574 4.830) 5.765 3.687 ( -1.947 -1.124 -1.454) 2.677 3.817 ( -5.579 -3.221 4.699) 7.974 4.191 ( 0.592 0.342 3.984) 4.042 ======================= Grid point 741 (209/231) ======================= q-point: ( 0.69 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 4.969 2.869 -0.804) 5.794 1.321 ( 7.588 4.381 -1.257) 8.851 1.973 ( 5.844 3.374 -0.104) 6.749 2.669 ( -1.922 -1.109 6.474) 6.844 2.853 ( 5.018 2.897 -6.402) 8.635 2.879 ( -10.756 -6.210 -8.070) 14.811 3.357 ( -6.268 -3.619 1.241) 7.344 3.444 ( 0.738 0.426 -0.307) 0.906 3.446 ( 0.547 0.316 1.088) 1.258 3.775 ( 5.511 3.182 4.186) 7.617 3.811 ( 4.274 2.468 0.208) 4.940 4.197 ( -1.097 -0.633 2.389) 2.704 ======================= Grid point 750 (210/231) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 4.458 12.809) 13.563 0.824 ( 0.000 5.525 5.654) 7.905 1.172 ( 0.000 3.974 7.839) 8.788 2.209 ( -0.000 -1.564 -3.178) 3.542 2.419 ( -0.000 9.757 -5.006) 10.966 3.045 ( -0.000 3.477 -4.383) 5.595 3.097 ( -0.000 -0.377 -0.627) 0.731 3.160 ( -0.000 4.315 1.483) 4.563 3.251 ( 0.000 0.824 1.859) 2.033 3.515 ( -0.000 15.445 -6.546) 16.775 4.547 ( 0.000 -9.912 5.885) 11.528 4.825 ( 0.000 -8.652 -2.533) 9.015 ======================= Grid point 751 (211/231) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -1.484 7.309 6.992) 10.223 0.962 ( 3.349 5.981 10.122) 12.224 1.189 ( -1.763 7.015 -5.539) 9.111 2.291 ( 8.703 -0.956 -3.695) 9.504 2.568 ( 6.484 11.607 2.955) 13.619 2.995 ( -7.207 1.722 5.194) 9.049 3.092 ( 1.748 5.554 -10.036) 11.603 3.236 ( 5.382 -3.281 -2.783) 6.890 3.430 ( 9.212 3.974 6.131) 11.758 3.666 ( 4.278 11.600 -5.894) 13.697 4.386 ( -6.473 -12.422 3.989) 14.565 4.625 ( -10.366 -9.287 -2.152) 14.084 ======================= Grid point 752 (212/231) ======================= q-point: ( 0.54 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 3.230 8.460 2.580) 9.416 1.055 ( -2.814 8.875 9.968) 13.640 1.337 ( 9.252 10.271 -4.397) 14.506 2.405 ( 8.119 -1.179 -8.607) 11.891 2.858 ( 5.274 5.866 7.714) 11.034 2.929 ( 0.693 5.684 6.374) 8.569 3.175 ( 4.238 5.462 -8.257) 10.769 3.283 ( 4.917 -3.520 -3.583) 7.029 3.569 ( 2.010 2.820 0.863) 3.569 3.845 ( 5.194 5.825 -2.846) 8.307 4.116 ( -11.849 -10.471 1.851) 15.920 4.318 ( -11.144 -9.804 1.235) 14.894 ======================= Grid point 753 (213/231) ======================= q-point: ( 0.62 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 5.374 8.599 1.094) 10.199 1.164 ( -0.308 12.232 8.223) 14.742 1.624 ( 11.280 10.460 0.442) 15.390 2.512 ( 8.734 -0.855 -9.594) 13.002 2.828 ( -3.251 -1.794 6.950) 7.879 3.186 ( 5.073 5.035 0.328) 7.155 3.217 ( 3.074 -4.782 -7.520) 9.428 3.377 ( 6.635 6.325 0.935) 9.214 3.590 ( -3.032 4.529 -3.169) 6.304 3.767 ( -12.302 -3.345 -2.369) 12.967 3.889 ( -5.252 -4.428 1.725) 7.083 4.161 ( 1.400 -5.476 6.305) 8.468 ======================= Grid point 754 (214/231) ======================= q-point: ( 0.69 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 2.505 7.406 1.939) 8.055 1.328 ( 1.869 12.858 3.040) 13.344 1.909 ( 8.409 8.234 1.450) 11.858 2.620 ( 6.423 -1.471 -6.195) 9.044 2.793 ( 0.712 -2.358 3.439) 4.230 2.973 ( -10.155 -9.280 -7.914) 15.871 3.358 ( 4.030 5.552 -2.775) 7.400 3.471 ( -4.364 -0.463 -1.248) 4.563 3.541 ( -6.283 4.613 -0.845) 7.841 3.705 ( 6.727 3.170 3.043) 8.035 3.800 ( -0.661 -1.503 4.176) 4.488 4.174 ( 1.969 -4.401 3.820) 6.151 ======================= Grid point 764 (215/231) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -0.000 5.418 -3.054) 6.219 0.952 ( 0.000 9.848 6.710) 11.917 1.287 ( -0.000 8.306 -8.058) 11.572 2.225 ( 0.000 2.753 4.487) 5.265 2.629 ( -0.000 11.001 4.602) 11.925 3.035 ( -0.000 -2.827 -4.842) 5.607 3.128 ( -0.000 8.829 -8.123) 11.997 3.305 ( 0.000 4.120 9.362) 10.229 3.312 ( 0.000 2.591 3.093) 4.035 3.721 ( -0.000 7.907 -2.621) 8.330 4.303 ( 0.000 -15.762 2.493) 15.957 4.611 ( 0.000 -9.551 -5.773) 11.160 ======================= Grid point 765 (216/231) ======================= q-point: ( 0.54 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.322 7.801 -3.112) 8.405 1.140 ( 5.729 7.055 1.374) 9.191 1.361 ( 1.029 13.891 -6.210) 15.251 2.294 ( 2.011 2.478 2.081) 3.810 2.840 ( 7.699 11.118 8.976) 16.232 2.999 ( -0.384 -2.852 -1.998) 3.503 3.154 ( -3.535 2.506 0.129) 4.335 3.257 ( -0.332 8.197 -5.565) 9.913 3.518 ( 7.272 1.181 5.275) 9.061 3.808 ( 3.789 3.385 0.928) 5.165 4.116 ( -3.606 -14.714 1.211) 15.197 4.411 ( -9.199 -8.372 -7.074) 14.309 ======================= Grid point 766 (217/231) ======================= q-point: ( 0.62 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 4.590 9.430 -1.124) 10.547 1.307 ( 3.245 10.528 2.682) 11.339 1.578 ( 7.446 14.623 -1.616) 16.489 2.357 ( 3.770 1.092 -2.557) 4.684 2.893 ( -4.496 -4.000 3.124) 6.780 3.108 ( 0.555 -3.761 -0.982) 3.926 3.162 ( 8.033 9.294 4.775) 13.180 3.365 ( 3.376 10.071 -4.652) 11.596 3.611 ( 1.715 0.933 1.032) 2.209 3.889 ( 1.794 -2.496 0.628) 3.138 3.909 ( -6.019 -9.869 1.254) 11.628 4.141 ( -8.150 -5.458 -3.261) 10.337 ======================= Grid point 767 (218/231) ======================= q-point: ( 0.69 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 4.424 9.492 0.145) 10.474 1.484 ( 1.048 13.999 4.786) 14.831 1.863 ( 8.581 12.041 0.802) 14.808 2.449 ( 7.267 0.736 -5.891) 9.384 2.780 ( -2.913 -6.422 2.303) 7.418 2.998 ( -5.179 -7.664 -2.545) 9.593 3.355 ( 3.291 6.910 -1.882) 7.882 3.527 ( 1.308 6.579 -1.058) 6.791 3.637 ( 3.350 0.391 1.678) 3.767 3.721 ( -8.860 1.172 -2.348) 9.240 3.810 ( -2.097 -3.716 2.262) 4.829 4.076 ( 3.119 -5.862 3.213) 7.377 ======================= Grid point 778 (219/231) ======================= q-point: ( 0.54 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -0.000 6.843 -6.693) 9.572 1.109 ( -0.000 5.222 -6.771) 8.551 1.476 ( -0.000 15.142 -5.779) 16.208 2.366 ( 0.000 6.363 9.516) 11.448 2.912 ( 0.000 11.861 10.592) 15.902 2.942 ( -0.000 -2.644 -6.677) 7.181 3.253 ( -0.000 2.880 0.731) 2.971 3.378 ( 0.000 2.257 1.918) 2.962 3.408 ( 0.000 3.397 3.332) 4.759 3.781 ( 0.000 -4.103 3.317) 5.276 4.010 ( 0.000 -10.494 -1.834) 10.653 4.388 ( -0.000 -6.759 -10.110) 12.162 ======================= Grid point 779 (220/231) ======================= q-point: ( 0.62 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 2.873 8.290 -3.381) 9.403 1.241 ( 9.748 5.554 -7.615) 13.559 1.642 ( 2.783 15.634 -3.323) 16.223 2.425 ( -3.819 6.714 8.439) 11.440 2.889 ( -0.940 -3.762 -5.695) 6.890 3.131 ( 2.960 7.383 10.077) 12.838 3.151 ( -2.731 -3.406 6.575) 7.893 3.414 ( 1.144 8.685 -5.058) 10.116 3.560 ( 6.554 1.406 2.354) 7.105 3.740 ( 2.799 -10.504 3.171) 11.323 3.908 ( -2.119 -5.160 -2.232) 6.008 4.237 ( -6.982 -2.867 -9.042) 11.778 ======================= Grid point 792 (221/231) ======================= q-point: (-0.38 -0.38 -0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.000 4.608 -7.068) 8.438 1.150 ( -0.000 8.686 -3.884) 9.514 1.761 ( -0.000 14.349 -3.089) 14.678 2.575 ( 0.000 7.414 9.523) 12.069 2.846 ( -0.000 -2.219 -7.206) 7.540 3.133 ( 0.000 -13.807 10.947) 17.620 3.225 ( 0.000 8.106 11.158) 13.791 3.425 ( -0.000 1.628 0.411) 1.679 3.508 ( -0.000 2.811 -5.335) 6.030 3.672 ( 0.000 -0.846 1.140) 1.420 3.865 ( -0.000 -4.754 -4.798) 6.754 4.247 ( -0.000 -1.502 -7.535) 7.683 ======================= Grid point 920 (222/231) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 -0.000 8.745) 8.745 0.758 ( 0.000 -0.000 8.745) 8.745 1.201 ( 0.000 -0.000 14.835) 14.835 2.242 ( -0.000 0.000 -6.069) 6.069 2.242 ( -0.000 0.000 -6.069) 6.069 3.068 ( -0.000 0.000 -10.248) 10.248 3.072 ( 0.000 -0.000 3.307) 3.307 3.072 ( 0.000 -0.000 3.307) 3.307 3.267 ( -0.000 0.000 -0.815) 0.815 3.267 ( -0.000 0.000 -0.815) 0.815 4.672 ( 0.000 -0.000 6.375) 6.375 4.922 ( -0.000 0.000 -3.354) 3.354 ======================= Grid point 921 (223/231) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -0.272 -0.157 9.997) 10.002 0.901 ( 7.025 4.056 6.836) 10.608 1.151 ( -6.053 -3.494 3.608) 7.865 2.296 ( 3.817 2.204 -8.282) 9.382 2.339 ( 10.954 6.324 2.289) 12.854 3.000 ( 0.951 0.549 -7.549) 7.628 3.005 ( -3.921 -2.264 4.971) 6.723 3.312 ( 2.193 1.266 -1.464) 2.925 3.349 ( 10.040 5.797 5.761) 12.946 3.366 ( 12.239 7.066 -9.119) 16.819 4.584 ( -8.642 -4.990 4.350) 10.886 4.788 ( -9.950 -5.745 -1.090) 11.541 ======================= Grid point 922 (224/231) ======================= q-point: ( 0.54 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 3.467 2.002 9.066) 9.910 1.008 ( -2.877 -1.661 10.532) 11.044 1.157 ( 10.939 6.316 -4.832) 13.524 2.368 ( 4.865 2.809 -9.774) 11.274 2.677 ( 15.218 8.786 3.683) 17.954 2.931 ( -3.662 -2.114 5.999) 7.339 3.054 ( 5.258 3.036 -4.825) 7.755 3.355 ( 1.877 1.084 -1.381) 2.570 3.479 ( 4.007 2.313 -5.589) 7.255 3.692 ( 11.728 6.771 -1.262) 13.601 4.318 ( -14.499 -8.371 1.362) 16.797 4.513 ( -12.533 -7.236 3.750) 14.949 ======================= Grid point 923 (225/231) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 6.647 3.838 6.693) 10.184 1.036 ( 2.756 1.591 8.310) 8.898 1.444 ( 13.359 7.713 0.997) 15.458 2.462 ( 5.865 3.386 -10.366) 12.382 2.877 ( -2.711 -1.565 6.928) 7.602 2.999 ( 11.731 6.773 -5.896) 14.773 3.221 ( 8.545 4.933 3.134) 10.352 3.391 ( 1.616 0.933 -1.014) 2.124 3.483 ( -2.084 -1.203 -9.335) 9.640 3.817 ( -3.274 -1.890 -4.327) 5.746 3.989 ( -10.047 -5.801 2.565) 11.881 4.294 ( -6.781 -3.915 9.412) 12.244 ======================= Grid point 934 (226/231) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.000 4.902 10.486) 11.575 0.851 ( -0.000 2.978 -0.009) 2.978 1.211 ( 0.000 -2.784 0.509) 2.830 2.199 ( 0.000 0.694 1.130) 1.326 2.385 ( -0.000 12.630 -2.501) 12.876 2.985 ( -0.000 1.991 -5.749) 6.084 3.080 ( -0.000 -2.432 -2.733) 3.658 3.211 ( 0.000 7.358 7.120) 10.239 3.272 ( 0.000 2.002 2.461) 3.173 3.457 ( -0.000 14.750 -5.734) 15.826 4.593 ( 0.000 -10.700 3.539) 11.270 4.800 ( 0.000 -8.977 -2.427) 9.299 ======================= Grid point 935 (227/231) ======================= q-point: ( 0.54 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -0.662 3.274 3.511) 4.846 1.040 ( 8.637 6.109 5.807) 12.068 1.133 ( -4.741 3.622 -5.156) 7.885 2.262 ( 3.944 0.958 -1.776) 4.430 2.600 ( 8.576 14.142 2.598) 16.742 3.015 ( 1.204 5.087 -3.855) 6.496 3.035 ( -3.095 -0.160 1.475) 3.432 3.215 ( 2.443 -1.978 -1.383) 3.435 3.476 ( 6.248 4.538 3.126) 8.331 3.621 ( 5.570 13.278 -3.024) 14.713 4.414 ( -6.964 -12.737 1.603) 14.605 4.609 ( -8.290 -11.098 -1.002) 13.889 ======================= Grid point 936 (228/231) ======================= q-point: ( 0.62 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 4.406 4.959 3.342) 7.428 1.127 ( -1.318 8.074 4.566) 9.369 1.321 ( 11.180 10.224 1.420) 15.216 2.334 ( 5.257 0.367 -6.110) 8.069 2.899 ( 6.723 9.941 -1.074) 12.049 2.971 ( -2.997 3.010 2.972) 5.184 3.137 ( 6.693 3.510 1.130) 7.641 3.250 ( 5.228 -2.957 -2.806) 6.629 3.558 ( -0.817 4.817 -2.938) 5.701 3.822 ( 3.414 6.137 -1.930) 7.283 4.123 ( -12.153 -10.421 -0.145) 16.010 4.351 ( -6.363 -11.755 5.356) 14.400 ======================= Grid point 948 (229/231) ======================= q-point: ( 0.54 0.54 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.000 4.044 -6.831) 7.938 1.018 ( 0.000 3.302 6.191) 7.016 1.194 ( -0.000 8.724 -10.321) 13.514 2.284 ( 0.000 4.549 7.810) 9.039 2.674 ( -0.000 14.764 3.766) 15.237 2.986 ( -0.000 -3.606 -5.479) 6.559 3.057 ( -0.000 8.092 -5.137) 9.585 3.337 ( 0.000 2.411 2.307) 3.337 3.401 ( 0.000 4.378 9.956) 10.876 3.699 ( -0.000 10.910 -1.982) 11.088 4.320 ( 0.000 -16.748 0.879) 16.771 4.557 ( 0.000 -11.916 -5.429) 13.094 ======================= Grid point 1105 (230/231) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.000 -0.000 3.116) 3.116 0.815 ( 0.000 -0.000 3.116) 3.116 1.299 ( 0.000 -0.000 5.423) 5.423 2.202 ( -0.000 0.000 -2.224) 2.224 2.202 ( -0.000 0.000 -2.224) 2.224 2.999 ( -0.000 0.000 -3.905) 3.905 3.094 ( 0.000 -0.000 1.207) 1.207 3.094 ( 0.000 -0.000 1.207) 1.207 3.261 ( -0.000 0.000 -0.365) 0.365 3.261 ( -0.000 0.000 -0.365) 0.365 4.718 ( 0.000 -0.000 2.812) 2.812 4.896 ( -0.000 0.000 -1.782) 1.782 ======================= Grid point 1106 (231/231) ======================= q-point: ( 0.54 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 7.23e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.756 0.436 5.583) 5.651 0.912 ( 6.861 3.961 -4.249) 8.990 1.190 ( -7.353 -4.245 4.122) 9.438 2.230 ( 2.453 1.416 -5.281) 5.993 2.363 ( 12.322 7.114 2.367) 14.424 2.959 ( 0.917 0.530 -0.812) 1.335 3.047 ( -3.210 -1.853 4.014) 5.463 3.284 ( 8.679 5.011 -8.182) 12.938 3.294 ( 2.135 1.233 -2.142) 3.266 3.404 ( 12.067 6.967 5.623) 15.026 4.608 ( -9.312 -5.376 0.453) 10.762 4.785 ( -8.583 -4.956 0.617) 9.930 =================== 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 3/26364 10.0 213.378 213.378 492.784 -0.000 0.000 0.000 3/26364 20.0 100.854 100.854 100.562 -0.000 -0.000 0.000 3/26364 30.0 45.302 45.302 32.285 -0.000 -0.000 0.000 3/26364 40.0 26.855 26.855 16.722 -0.000 -0.000 0.000 3/26364 50.0 19.082 19.082 11.307 -0.000 -0.000 0.000 3/26364 60.0 14.965 14.965 8.711 -0.000 -0.000 0.000 3/26364 70.0 12.416 12.416 7.183 -0.000 -0.000 0.000 3/26364 80.0 10.668 10.668 6.162 -0.000 -0.000 0.000 3/26364 90.0 9.384 9.384 5.421 -0.000 -0.000 0.000 3/26364 100.0 8.393 8.393 4.852 -0.000 -0.000 0.000 3/26364 110.0 7.601 7.601 4.399 -0.000 -0.000 0.000 3/26364 120.0 6.952 6.952 4.028 -0.000 -0.000 0.000 3/26364 130.0 6.410 6.410 3.717 -0.000 -0.000 0.000 3/26364 140.0 5.948 5.948 3.452 -0.000 -0.000 0.000 3/26364 150.0 5.550 5.550 3.224 -0.000 -0.000 0.000 3/26364 160.0 5.203 5.203 3.024 -0.000 -0.000 0.000 3/26364 170.0 4.898 4.898 2.849 -0.000 -0.000 0.000 3/26364 180.0 4.627 4.627 2.693 -0.000 -0.000 0.000 3/26364 190.0 4.385 4.385 2.553 -0.000 -0.000 0.000 3/26364 200.0 4.167 4.167 2.427 -0.000 -0.000 0.000 3/26364 210.0 3.971 3.971 2.314 -0.000 -0.000 0.000 3/26364 220.0 3.792 3.792 2.210 -0.000 -0.000 0.000 3/26364 230.0 3.628 3.628 2.116 -0.000 -0.000 0.000 3/26364 240.0 3.479 3.479 2.029 -0.000 -0.000 0.000 3/26364 250.0 3.341 3.341 1.949 -0.000 -0.000 0.000 3/26364 260.0 3.214 3.214 1.876 -0.000 -0.000 0.000 3/26364 270.0 3.096 3.096 1.807 -0.000 -0.000 0.000 3/26364 280.0 2.987 2.987 1.744 -0.000 -0.000 0.000 3/26364 290.0 2.885 2.885 1.685 -0.000 -0.000 0.000 3/26364 300.0 2.790 2.790 1.630 -0.000 -0.000 0.000 3/26364 310.0 2.701 2.701 1.578 -0.000 -0.000 0.000 3/26364 320.0 2.617 2.617 1.529 -0.000 -0.000 0.000 3/26364 330.0 2.539 2.539 1.484 -0.000 -0.000 0.000 3/26364 340.0 2.465 2.465 1.441 -0.000 -0.000 0.000 3/26364 350.0 2.395 2.395 1.400 -0.000 -0.000 0.000 3/26364 360.0 2.329 2.329 1.362 -0.000 -0.000 0.000 3/26364 370.0 2.267 2.267 1.326 -0.000 -0.000 0.000 3/26364 380.0 2.208 2.208 1.291 -0.000 -0.000 0.000 3/26364 390.0 2.152 2.152 1.258 -0.000 -0.000 0.000 3/26364 400.0 2.099 2.099 1.227 -0.000 -0.000 0.000 3/26364 410.0 2.048 2.048 1.198 -0.000 -0.000 0.000 3/26364 420.0 2.000 2.000 1.170 -0.000 -0.000 0.000 3/26364 430.0 1.954 1.954 1.143 -0.000 -0.000 0.000 3/26364 440.0 1.910 1.910 1.117 -0.000 -0.000 0.000 3/26364 450.0 1.868 1.868 1.093 -0.000 -0.000 0.000 3/26364 460.0 1.827 1.827 1.069 -0.000 -0.000 0.000 3/26364 470.0 1.789 1.789 1.047 -0.000 -0.000 0.000 3/26364 480.0 1.752 1.752 1.025 -0.000 -0.000 0.000 3/26364 490.0 1.716 1.716 1.005 -0.000 -0.000 0.000 3/26364 500.0 1.682 1.682 0.985 -0.000 -0.000 0.000 3/26364 510.0 1.650 1.650 0.966 -0.000 -0.000 0.000 3/26364 520.0 1.618 1.618 0.947 -0.000 -0.000 0.000 3/26364 530.0 1.588 1.588 0.930 -0.000 -0.000 0.000 3/26364 540.0 1.559 1.559 0.913 -0.000 -0.000 0.000 3/26364 550.0 1.531 1.531 0.896 -0.000 -0.000 0.000 3/26364 560.0 1.504 1.504 0.880 -0.000 -0.000 0.000 3/26364 570.0 1.477 1.477 0.865 -0.000 -0.000 0.000 3/26364 580.0 1.452 1.452 0.850 -0.000 -0.000 0.000 3/26364 590.0 1.428 1.428 0.836 -0.000 -0.000 0.000 3/26364 600.0 1.404 1.404 0.822 -0.000 -0.000 0.000 3/26364 610.0 1.381 1.381 0.809 -0.000 -0.000 0.000 3/26364 620.0 1.359 1.359 0.796 -0.000 -0.000 0.000 3/26364 630.0 1.338 1.338 0.783 -0.000 -0.000 0.000 3/26364 640.0 1.317 1.317 0.771 -0.000 -0.000 0.000 3/26364 650.0 1.297 1.297 0.760 -0.000 -0.000 0.000 3/26364 660.0 1.277 1.277 0.748 -0.000 -0.000 0.000 3/26364 670.0 1.258 1.258 0.737 -0.000 -0.000 0.000 3/26364 680.0 1.240 1.240 0.726 -0.000 -0.000 0.000 3/26364 690.0 1.222 1.222 0.716 -0.000 -0.000 0.000 3/26364 700.0 1.205 1.205 0.706 -0.000 -0.000 0.000 3/26364 710.0 1.188 1.188 0.696 -0.000 -0.000 0.000 3/26364 720.0 1.172 1.172 0.686 -0.000 -0.000 0.000 3/26364 730.0 1.156 1.156 0.677 -0.000 -0.000 0.000 3/26364 740.0 1.140 1.140 0.668 -0.000 -0.000 0.000 3/26364 750.0 1.125 1.125 0.659 -0.000 -0.000 0.000 3/26364 760.0 1.110 1.110 0.651 -0.000 -0.000 0.000 3/26364 770.0 1.096 1.096 0.642 -0.000 -0.000 0.000 3/26364 780.0 1.082 1.082 0.634 -0.000 -0.000 0.000 3/26364 790.0 1.068 1.068 0.626 -0.000 -0.000 0.000 3/26364 800.0 1.055 1.055 0.618 -0.000 -0.000 0.000 3/26364 810.0 1.042 1.042 0.611 -0.000 -0.000 0.000 3/26364 820.0 1.030 1.030 0.603 -0.000 -0.000 0.000 3/26364 830.0 1.017 1.017 0.596 -0.000 -0.000 0.000 3/26364 840.0 1.005 1.005 0.589 -0.000 -0.000 0.000 3/26364 850.0 0.993 0.993 0.582 -0.000 -0.000 0.000 3/26364 860.0 0.982 0.982 0.575 -0.000 -0.000 0.000 3/26364 870.0 0.971 0.971 0.569 -0.000 -0.000 0.000 3/26364 880.0 0.960 0.960 0.562 -0.000 -0.000 0.000 3/26364 890.0 0.949 0.949 0.556 -0.000 -0.000 0.000 3/26364 900.0 0.939 0.939 0.550 -0.000 -0.000 0.000 3/26364 910.0 0.928 0.928 0.544 -0.000 -0.000 0.000 3/26364 920.0 0.918 0.918 0.538 -0.000 -0.000 0.000 3/26364 930.0 0.908 0.908 0.532 -0.000 -0.000 0.000 3/26364 940.0 0.899 0.899 0.527 -0.000 -0.000 0.000 3/26364 950.0 0.889 0.889 0.521 -0.000 -0.000 0.000 3/26364 960.0 0.880 0.880 0.516 -0.000 -0.000 0.000 3/26364 970.0 0.871 0.871 0.511 -0.000 -0.000 0.000 3/26364 980.0 0.862 0.862 0.505 -0.000 -0.000 0.000 3/26364 990.0 0.854 0.854 0.500 -0.000 -0.000 0.000 3/26364 1000.0 0.845 0.845 0.495 -0.000 -0.000 0.000 3/26364 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:16:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|