----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:45:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) Number of symmetry operations in supercell: 162 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.149592618148253 0.000000000000000 0.000000000000000 b -2.074796309074126 3.593652622672766 0.000000000000000 c 0.000000000000000 0.000000000000000 4.817848249999999 Atomic positions (fractional): *1 Sr 0.33333333333333 0.66666666666667 0.99601743283412 87.620 *2 Ga 0.66666666666667 0.33333333333333 0.54587776629092 69.723 *3 Si 0.00000000000000 0.00000000000000 0.44507962959964 28.085 *4 H 0.66666666666667 0.33333333333333 0.90992517127534 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.149592618148253 0.000000000000000 0.000000000000000 b -2.074796309074126 3.593652622672766 0.000000000000000 c 0.000000000000000 0.000000000000000 4.817848249999999 Atomic positions (fractional): *1 Sr 0.33333333333333 0.66666666666667 0.99601743283412 87.620 > 1 *2 Ga 0.66666666666667 0.33333333333333 0.54587776629092 69.723 > 2 *3 Si 0.00000000000000 0.00000000000000 0.44507962959964 28.085 > 3 *4 H 0.66666666666667 0.33333333333333 0.90992517127534 1.008 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.448777854444758 0.000000000000000 0.000000000000000 b -6.224388927222378 10.780957868018298 0.000000000000000 c 0.000000000000000 0.000000000000000 14.453544749999997 Atomic positions (fractional): *1 Sr 0.11111111111111 0.22222222222222 0.33200581094471 87.620 > 1 2 Sr 0.44444444444444 0.22222222222222 0.33200581094471 87.620 > 1 3 Sr 0.77777777777778 0.22222222222222 0.33200581094471 87.620 > 1 4 Sr 0.11111111111111 0.55555555555556 0.33200581094471 87.620 > 1 5 Sr 0.44444444444444 0.55555555555556 0.33200581094471 87.620 > 1 6 Sr 0.77777777777778 0.55555555555556 0.33200581094471 87.620 > 1 7 Sr 0.11111111111111 0.88888888888889 0.33200581094471 87.620 > 1 8 Sr 0.44444444444444 0.88888888888889 0.33200581094471 87.620 > 1 9 Sr 0.77777777777778 0.88888888888889 0.33200581094471 87.620 > 1 10 Sr 0.11111111111111 0.22222222222222 0.66533914427804 87.620 > 1 11 Sr 0.44444444444444 0.22222222222222 0.66533914427804 87.620 > 1 12 Sr 0.77777777777778 0.22222222222222 0.66533914427804 87.620 > 1 13 Sr 0.11111111111111 0.55555555555556 0.66533914427804 87.620 > 1 14 Sr 0.44444444444444 0.55555555555556 0.66533914427804 87.620 > 1 15 Sr 0.77777777777778 0.55555555555556 0.66533914427804 87.620 > 1 16 Sr 0.11111111111111 0.88888888888889 0.66533914427804 87.620 > 1 17 Sr 0.44444444444444 0.88888888888889 0.66533914427804 87.620 > 1 18 Sr 0.77777777777778 0.88888888888889 0.66533914427804 87.620 > 1 19 Sr 0.11111111111111 0.22222222222222 0.99867247761137 87.620 > 1 20 Sr 0.44444444444444 0.22222222222222 0.99867247761137 87.620 > 1 21 Sr 0.77777777777778 0.22222222222222 0.99867247761137 87.620 > 1 22 Sr 0.11111111111111 0.55555555555556 0.99867247761137 87.620 > 1 23 Sr 0.44444444444444 0.55555555555556 0.99867247761137 87.620 > 1 24 Sr 0.77777777777778 0.55555555555556 0.99867247761137 87.620 > 1 25 Sr 0.11111111111111 0.88888888888889 0.99867247761137 87.620 > 1 26 Sr 0.44444444444444 0.88888888888889 0.99867247761137 87.620 > 1 27 Sr 0.77777777777778 0.88888888888889 0.99867247761137 87.620 > 1 *28 Ga 0.22222222222222 0.11111111111111 0.18195925543031 69.723 > 2 29 Ga 0.55555555555556 0.11111111111111 0.18195925543031 69.723 > 2 30 Ga 0.88888888888889 0.11111111111111 0.18195925543031 69.723 > 2 31 Ga 0.22222222222222 0.44444444444444 0.18195925543031 69.723 > 2 32 Ga 0.55555555555556 0.44444444444444 0.18195925543031 69.723 > 2 33 Ga 0.88888888888889 0.44444444444444 0.18195925543031 69.723 > 2 34 Ga 0.22222222222222 0.77777777777778 0.18195925543031 69.723 > 2 35 Ga 0.55555555555556 0.77777777777778 0.18195925543031 69.723 > 2 36 Ga 0.88888888888889 0.77777777777778 0.18195925543031 69.723 > 2 37 Ga 0.22222222222222 0.11111111111111 0.51529258876364 69.723 > 2 38 Ga 0.55555555555556 0.11111111111111 0.51529258876364 69.723 > 2 39 Ga 0.88888888888889 0.11111111111111 0.51529258876364 69.723 > 2 40 Ga 0.22222222222222 0.44444444444444 0.51529258876364 69.723 > 2 41 Ga 0.55555555555556 0.44444444444444 0.51529258876364 69.723 > 2 42 Ga 0.88888888888889 0.44444444444444 0.51529258876364 69.723 > 2 43 Ga 0.22222222222222 0.77777777777778 0.51529258876364 69.723 > 2 44 Ga 0.55555555555556 0.77777777777778 0.51529258876364 69.723 > 2 45 Ga 0.88888888888889 0.77777777777778 0.51529258876364 69.723 > 2 46 Ga 0.22222222222222 0.11111111111111 0.84862592209697 69.723 > 2 47 Ga 0.55555555555556 0.11111111111111 0.84862592209697 69.723 > 2 48 Ga 0.88888888888889 0.11111111111111 0.84862592209697 69.723 > 2 49 Ga 0.22222222222222 0.44444444444444 0.84862592209697 69.723 > 2 50 Ga 0.55555555555556 0.44444444444444 0.84862592209697 69.723 > 2 51 Ga 0.88888888888889 0.44444444444444 0.84862592209697 69.723 > 2 52 Ga 0.22222222222222 0.77777777777778 0.84862592209697 69.723 > 2 53 Ga 0.55555555555556 0.77777777777778 0.84862592209697 69.723 > 2 54 Ga 0.88888888888889 0.77777777777778 0.84862592209697 69.723 > 2 *55 Si 0.00000000000000 0.00000000000000 0.14835987653321 28.085 > 3 56 Si 0.33333333333333 0.00000000000000 0.14835987653321 28.085 > 3 57 Si 0.66666666666667 0.00000000000000 0.14835987653321 28.085 > 3 58 Si 0.00000000000000 0.33333333333333 0.14835987653321 28.085 > 3 59 Si 0.33333333333333 0.33333333333333 0.14835987653321 28.085 > 3 60 Si 0.66666666666667 0.33333333333333 0.14835987653321 28.085 > 3 61 Si 0.00000000000000 0.66666666666667 0.14835987653321 28.085 > 3 62 Si 0.33333333333333 0.66666666666667 0.14835987653321 28.085 > 3 63 Si 0.66666666666667 0.66666666666667 0.14835987653321 28.085 > 3 64 Si 0.00000000000000 0.00000000000000 0.48169320986655 28.085 > 3 65 Si 0.33333333333333 0.00000000000000 0.48169320986655 28.085 > 3 66 Si 0.66666666666667 0.00000000000000 0.48169320986655 28.085 > 3 67 Si 0.00000000000000 0.33333333333333 0.48169320986655 28.085 > 3 68 Si 0.33333333333333 0.33333333333333 0.48169320986655 28.085 > 3 69 Si 0.66666666666667 0.33333333333333 0.48169320986655 28.085 > 3 70 Si 0.00000000000000 0.66666666666667 0.48169320986655 28.085 > 3 71 Si 0.33333333333333 0.66666666666667 0.48169320986655 28.085 > 3 72 Si 0.66666666666667 0.66666666666667 0.48169320986655 28.085 > 3 73 Si 0.00000000000000 0.00000000000000 0.81502654319988 28.085 > 3 74 Si 0.33333333333333 0.00000000000000 0.81502654319988 28.085 > 3 75 Si 0.66666666666667 0.00000000000000 0.81502654319988 28.085 > 3 76 Si 0.00000000000000 0.33333333333333 0.81502654319988 28.085 > 3 77 Si 0.33333333333333 0.33333333333333 0.81502654319988 28.085 > 3 78 Si 0.66666666666667 0.33333333333333 0.81502654319988 28.085 > 3 79 Si 0.00000000000000 0.66666666666667 0.81502654319988 28.085 > 3 80 Si 0.33333333333333 0.66666666666667 0.81502654319988 28.085 > 3 81 Si 0.66666666666667 0.66666666666667 0.81502654319988 28.085 > 3 *82 H 0.22222222222222 0.11111111111111 0.30330839042511 1.008 > 4 83 H 0.55555555555556 0.11111111111111 0.30330839042511 1.008 > 4 84 H 0.88888888888889 0.11111111111111 0.30330839042511 1.008 > 4 85 H 0.22222222222222 0.44444444444444 0.30330839042511 1.008 > 4 86 H 0.55555555555556 0.44444444444444 0.30330839042511 1.008 > 4 87 H 0.88888888888889 0.44444444444444 0.30330839042511 1.008 > 4 88 H 0.22222222222222 0.77777777777778 0.30330839042511 1.008 > 4 89 H 0.55555555555556 0.77777777777778 0.30330839042511 1.008 > 4 90 H 0.88888888888889 0.77777777777778 0.30330839042511 1.008 > 4 91 H 0.22222222222222 0.11111111111111 0.63664172375845 1.008 > 4 92 H 0.55555555555556 0.11111111111111 0.63664172375845 1.008 > 4 93 H 0.88888888888889 0.11111111111111 0.63664172375845 1.008 > 4 94 H 0.22222222222222 0.44444444444444 0.63664172375845 1.008 > 4 95 H 0.55555555555556 0.44444444444444 0.63664172375845 1.008 > 4 96 H 0.88888888888889 0.44444444444444 0.63664172375845 1.008 > 4 97 H 0.22222222222222 0.77777777777778 0.63664172375845 1.008 > 4 98 H 0.55555555555556 0.77777777777778 0.63664172375845 1.008 > 4 99 H 0.88888888888889 0.77777777777778 0.63664172375845 1.008 > 4 100 H 0.22222222222222 0.11111111111111 0.96997505709178 1.008 > 4 101 H 0.55555555555556 0.11111111111111 0.96997505709178 1.008 > 4 102 H 0.88888888888889 0.11111111111111 0.96997505709178 1.008 > 4 103 H 0.22222222222222 0.44444444444444 0.96997505709178 1.008 > 4 104 H 0.55555555555556 0.44444444444444 0.96997505709178 1.008 > 4 105 H 0.88888888888889 0.44444444444444 0.96997505709178 1.008 > 4 106 H 0.22222222222222 0.77777777777778 0.96997505709178 1.008 > 4 107 H 0.55555555555556 0.77777777777778 0.96997505709178 1.008 > 4 108 H 0.88888888888889 0.77777777777778 0.96997505709178 1.008 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.6908289 -0.0000000 0.0000000 -0.0000000 20.6908289 0.0000000 0.0000000 0.0000000 13.7530493 -------------------------- Born effective charges -------------------------- 1 Sr 2.1589305 -0.0000000 0.0000000 0.0000000 2.1589305 0.0000000 0.0000000 0.0000000 2.2375234 2 Ga 1.6766814 0.0000000 0.0000000 0.0000000 1.6766814 0.0000000 0.0000000 0.0000000 1.5527166 3 Si -2.6686552 -0.0000000 0.0000000 -0.0000000 -2.6686552 0.0000000 0.0000000 0.0000000 -1.9357764 4 H -1.1669568 0.0000000 0.0000000 0.0000000 -1.1669568 0.0000000 0.0000000 0.0000000 -1.8544637 ---------------------------------------------------------------------------- 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: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 370 Number of blocks in projector: 332 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 27 --- Eigsh_solver_block: 1 / 27 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 2 / 27 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 3 / 27 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 20 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 21 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 22 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 23 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 24 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 25 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 26 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 27 / 27 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (370, 362), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (85, 81), data: True |-- (102, 102), data: True |-- (159, 155), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 80 / 80 - Time: 0.232 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.240 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 370 Number of blocks in projector: 332 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 27 --- Eigsh_solver_block: 1 / 27 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 2 / 27 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 3 / 27 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 20 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 21 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 22 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 23 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 24 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 25 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 26 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 27 / 27 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (370, 362), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (85, 81), data: True |-- (102, 102), data: True |-- (159, 155), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-09 04:45:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:45:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.149592618148253 0.000000000000000 0.000000000000000 b -2.074796309074126 3.593652622672766 0.000000000000000 c 0.000000000000000 0.000000000000000 4.817848249999999 Atomic positions (fractional): 1 Sr 0.33333333333333 0.66666666666667 0.99601743283412 87.620 2 Ga 0.66666666666667 0.33333333333333 0.54587776629092 69.723 3 Si 0.00000000000000 0.00000000000000 0.44507962959964 28.085 4 H 0.66666666666667 0.33333333333333 0.90992517127534 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.448777854444758 0.000000000000000 0.000000000000000 b -6.224388927222378 10.780957868018298 0.000000000000000 c 0.000000000000000 0.000000000000000 14.453544749999997 Atomic positions (fractional): 1 Sr 0.11111111111111 0.22222222222222 0.33200581094471 87.620 > 1 2 Sr 0.44444444444444 0.22222222222222 0.33200581094471 87.620 > 1 3 Sr 0.77777777777778 0.22222222222222 0.33200581094471 87.620 > 1 4 Sr 0.11111111111111 0.55555555555556 0.33200581094471 87.620 > 1 5 Sr 0.44444444444444 0.55555555555556 0.33200581094471 87.620 > 1 6 Sr 0.77777777777778 0.55555555555556 0.33200581094471 87.620 > 1 7 Sr 0.11111111111111 0.88888888888889 0.33200581094471 87.620 > 1 8 Sr 0.44444444444444 0.88888888888889 0.33200581094471 87.620 > 1 9 Sr 0.77777777777778 0.88888888888889 0.33200581094471 87.620 > 1 10 Sr 0.11111111111111 0.22222222222222 0.66533914427804 87.620 > 1 11 Sr 0.44444444444444 0.22222222222222 0.66533914427804 87.620 > 1 12 Sr 0.77777777777778 0.22222222222222 0.66533914427804 87.620 > 1 13 Sr 0.11111111111111 0.55555555555556 0.66533914427804 87.620 > 1 14 Sr 0.44444444444444 0.55555555555556 0.66533914427804 87.620 > 1 15 Sr 0.77777777777778 0.55555555555556 0.66533914427804 87.620 > 1 16 Sr 0.11111111111111 0.88888888888889 0.66533914427804 87.620 > 1 17 Sr 0.44444444444444 0.88888888888889 0.66533914427804 87.620 > 1 18 Sr 0.77777777777778 0.88888888888889 0.66533914427804 87.620 > 1 19 Sr 0.11111111111111 0.22222222222222 0.99867247761137 87.620 > 1 20 Sr 0.44444444444444 0.22222222222222 0.99867247761137 87.620 > 1 21 Sr 0.77777777777778 0.22222222222222 0.99867247761137 87.620 > 1 22 Sr 0.11111111111111 0.55555555555556 0.99867247761137 87.620 > 1 23 Sr 0.44444444444444 0.55555555555556 0.99867247761137 87.620 > 1 24 Sr 0.77777777777778 0.55555555555556 0.99867247761137 87.620 > 1 25 Sr 0.11111111111111 0.88888888888889 0.99867247761137 87.620 > 1 26 Sr 0.44444444444444 0.88888888888889 0.99867247761137 87.620 > 1 27 Sr 0.77777777777778 0.88888888888889 0.99867247761137 87.620 > 1 28 Ga 0.22222222222222 0.11111111111111 0.18195925543031 69.723 > 28 29 Ga 0.55555555555556 0.11111111111111 0.18195925543031 69.723 > 28 30 Ga 0.88888888888889 0.11111111111111 0.18195925543031 69.723 > 28 31 Ga 0.22222222222222 0.44444444444444 0.18195925543031 69.723 > 28 32 Ga 0.55555555555556 0.44444444444444 0.18195925543031 69.723 > 28 33 Ga 0.88888888888889 0.44444444444444 0.18195925543031 69.723 > 28 34 Ga 0.22222222222222 0.77777777777778 0.18195925543031 69.723 > 28 35 Ga 0.55555555555556 0.77777777777778 0.18195925543031 69.723 > 28 36 Ga 0.88888888888889 0.77777777777778 0.18195925543031 69.723 > 28 37 Ga 0.22222222222222 0.11111111111111 0.51529258876364 69.723 > 28 38 Ga 0.55555555555556 0.11111111111111 0.51529258876364 69.723 > 28 39 Ga 0.88888888888889 0.11111111111111 0.51529258876364 69.723 > 28 40 Ga 0.22222222222222 0.44444444444444 0.51529258876364 69.723 > 28 41 Ga 0.55555555555556 0.44444444444444 0.51529258876364 69.723 > 28 42 Ga 0.88888888888889 0.44444444444444 0.51529258876364 69.723 > 28 43 Ga 0.22222222222222 0.77777777777778 0.51529258876364 69.723 > 28 44 Ga 0.55555555555556 0.77777777777778 0.51529258876364 69.723 > 28 45 Ga 0.88888888888889 0.77777777777778 0.51529258876364 69.723 > 28 46 Ga 0.22222222222222 0.11111111111111 0.84862592209697 69.723 > 28 47 Ga 0.55555555555556 0.11111111111111 0.84862592209697 69.723 > 28 48 Ga 0.88888888888889 0.11111111111111 0.84862592209697 69.723 > 28 49 Ga 0.22222222222222 0.44444444444444 0.84862592209697 69.723 > 28 50 Ga 0.55555555555556 0.44444444444444 0.84862592209697 69.723 > 28 51 Ga 0.88888888888889 0.44444444444444 0.84862592209697 69.723 > 28 52 Ga 0.22222222222222 0.77777777777778 0.84862592209697 69.723 > 28 53 Ga 0.55555555555556 0.77777777777778 0.84862592209697 69.723 > 28 54 Ga 0.88888888888889 0.77777777777778 0.84862592209697 69.723 > 28 55 Si 0.00000000000000 0.00000000000000 0.14835987653321 28.085 > 55 56 Si 0.33333333333333 0.00000000000000 0.14835987653321 28.085 > 55 57 Si 0.66666666666667 0.00000000000000 0.14835987653321 28.085 > 55 58 Si 0.00000000000000 0.33333333333333 0.14835987653321 28.085 > 55 59 Si 0.33333333333333 0.33333333333333 0.14835987653321 28.085 > 55 60 Si 0.66666666666667 0.33333333333333 0.14835987653321 28.085 > 55 61 Si 0.00000000000000 0.66666666666667 0.14835987653321 28.085 > 55 62 Si 0.33333333333333 0.66666666666667 0.14835987653321 28.085 > 55 63 Si 0.66666666666667 0.66666666666667 0.14835987653321 28.085 > 55 64 Si 0.00000000000000 0.00000000000000 0.48169320986655 28.085 > 55 65 Si 0.33333333333333 0.00000000000000 0.48169320986655 28.085 > 55 66 Si 0.66666666666667 0.00000000000000 0.48169320986655 28.085 > 55 67 Si 0.00000000000000 0.33333333333333 0.48169320986655 28.085 > 55 68 Si 0.33333333333333 0.33333333333333 0.48169320986655 28.085 > 55 69 Si 0.66666666666667 0.33333333333333 0.48169320986655 28.085 > 55 70 Si 0.00000000000000 0.66666666666667 0.48169320986655 28.085 > 55 71 Si 0.33333333333333 0.66666666666667 0.48169320986655 28.085 > 55 72 Si 0.66666666666667 0.66666666666667 0.48169320986655 28.085 > 55 73 Si 0.00000000000000 0.00000000000000 0.81502654319988 28.085 > 55 74 Si 0.33333333333333 0.00000000000000 0.81502654319988 28.085 > 55 75 Si 0.66666666666667 0.00000000000000 0.81502654319988 28.085 > 55 76 Si 0.00000000000000 0.33333333333333 0.81502654319988 28.085 > 55 77 Si 0.33333333333333 0.33333333333333 0.81502654319988 28.085 > 55 78 Si 0.66666666666667 0.33333333333333 0.81502654319988 28.085 > 55 79 Si 0.00000000000000 0.66666666666667 0.81502654319988 28.085 > 55 80 Si 0.33333333333333 0.66666666666667 0.81502654319988 28.085 > 55 81 Si 0.66666666666667 0.66666666666667 0.81502654319988 28.085 > 55 82 H 0.22222222222222 0.11111111111111 0.30330839042511 1.008 > 82 83 H 0.55555555555556 0.11111111111111 0.30330839042511 1.008 > 82 84 H 0.88888888888889 0.11111111111111 0.30330839042511 1.008 > 82 85 H 0.22222222222222 0.44444444444444 0.30330839042511 1.008 > 82 86 H 0.55555555555556 0.44444444444444 0.30330839042511 1.008 > 82 87 H 0.88888888888889 0.44444444444444 0.30330839042511 1.008 > 82 88 H 0.22222222222222 0.77777777777778 0.30330839042511 1.008 > 82 89 H 0.55555555555556 0.77777777777778 0.30330839042511 1.008 > 82 90 H 0.88888888888889 0.77777777777778 0.30330839042511 1.008 > 82 91 H 0.22222222222222 0.11111111111111 0.63664172375845 1.008 > 82 92 H 0.55555555555556 0.11111111111111 0.63664172375845 1.008 > 82 93 H 0.88888888888889 0.11111111111111 0.63664172375845 1.008 > 82 94 H 0.22222222222222 0.44444444444444 0.63664172375845 1.008 > 82 95 H 0.55555555555556 0.44444444444444 0.63664172375845 1.008 > 82 96 H 0.88888888888889 0.44444444444444 0.63664172375845 1.008 > 82 97 H 0.22222222222222 0.77777777777778 0.63664172375845 1.008 > 82 98 H 0.55555555555556 0.77777777777778 0.63664172375845 1.008 > 82 99 H 0.88888888888889 0.77777777777778 0.63664172375845 1.008 > 82 100 H 0.22222222222222 0.11111111111111 0.96997505709178 1.008 > 82 101 H 0.55555555555556 0.11111111111111 0.96997505709178 1.008 > 82 102 H 0.88888888888889 0.11111111111111 0.96997505709178 1.008 > 82 103 H 0.22222222222222 0.44444444444444 0.96997505709178 1.008 > 82 104 H 0.55555555555556 0.44444444444444 0.96997505709178 1.008 > 82 105 H 0.88888888888889 0.44444444444444 0.96997505709178 1.008 > 82 106 H 0.22222222222222 0.77777777777778 0.96997505709178 1.008 > 82 107 H 0.55555555555556 0.77777777777778 0.96997505709178 1.008 > 82 108 H 0.88888888888889 0.77777777777778 0.96997505709178 1.008 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.6908289 -0.0000000 0.0000000 -0.0000000 20.6908289 0.0000000 0.0000000 0.0000000 13.7530493 -------------------------- Born effective charges -------------------------- 1 Sr 2.1589305 -0.0000000 0.0000000 0.0000000 2.1589305 0.0000000 0.0000000 0.0000000 2.2375234 2 Ga 1.6766814 0.0000000 0.0000000 0.0000000 1.6766814 0.0000000 0.0000000 0.0000000 1.5527166 3 Si -2.6686552 -0.0000000 0.0000000 -0.0000000 -2.6686552 0.0000000 0.0000000 0.0000000 -1.9357764 4 H -1.1669568 0.0000000 0.0000000 0.0000000 -1.1669568 0.0000000 0.0000000 0.0000000 -1.8544637 ---------------------------------------------------------------------------- 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 04:45:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:45:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.149592618148253 0.000000000000000 0.000000000000000 b -2.074796309074126 3.593652622672766 0.000000000000000 c 0.000000000000000 0.000000000000000 4.817848249999999 Atomic positions (fractional): 1 Sr 0.33333333333333 0.66666666666667 0.99601743283412 87.620 2 Ga 0.66666666666667 0.33333333333333 0.54587776629092 69.723 3 Si 0.00000000000000 0.00000000000000 0.44507962959964 28.085 4 H 0.66666666666667 0.33333333333333 0.90992517127534 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.448777854444758 0.000000000000000 0.000000000000000 b -6.224388927222378 10.780957868018298 0.000000000000000 c 0.000000000000000 0.000000000000000 14.453544749999997 Atomic positions (fractional): 1 Sr 0.11111111111111 0.22222222222222 0.33200581094471 87.620 > 1 2 Sr 0.44444444444444 0.22222222222222 0.33200581094471 87.620 > 1 3 Sr 0.77777777777778 0.22222222222222 0.33200581094471 87.620 > 1 4 Sr 0.11111111111111 0.55555555555556 0.33200581094471 87.620 > 1 5 Sr 0.44444444444444 0.55555555555556 0.33200581094471 87.620 > 1 6 Sr 0.77777777777778 0.55555555555556 0.33200581094471 87.620 > 1 7 Sr 0.11111111111111 0.88888888888889 0.33200581094471 87.620 > 1 8 Sr 0.44444444444444 0.88888888888889 0.33200581094471 87.620 > 1 9 Sr 0.77777777777778 0.88888888888889 0.33200581094471 87.620 > 1 10 Sr 0.11111111111111 0.22222222222222 0.66533914427804 87.620 > 1 11 Sr 0.44444444444444 0.22222222222222 0.66533914427804 87.620 > 1 12 Sr 0.77777777777778 0.22222222222222 0.66533914427804 87.620 > 1 13 Sr 0.11111111111111 0.55555555555556 0.66533914427804 87.620 > 1 14 Sr 0.44444444444444 0.55555555555556 0.66533914427804 87.620 > 1 15 Sr 0.77777777777778 0.55555555555556 0.66533914427804 87.620 > 1 16 Sr 0.11111111111111 0.88888888888889 0.66533914427804 87.620 > 1 17 Sr 0.44444444444444 0.88888888888889 0.66533914427804 87.620 > 1 18 Sr 0.77777777777778 0.88888888888889 0.66533914427804 87.620 > 1 19 Sr 0.11111111111111 0.22222222222222 0.99867247761137 87.620 > 1 20 Sr 0.44444444444444 0.22222222222222 0.99867247761137 87.620 > 1 21 Sr 0.77777777777778 0.22222222222222 0.99867247761137 87.620 > 1 22 Sr 0.11111111111111 0.55555555555556 0.99867247761137 87.620 > 1 23 Sr 0.44444444444444 0.55555555555556 0.99867247761137 87.620 > 1 24 Sr 0.77777777777778 0.55555555555556 0.99867247761137 87.620 > 1 25 Sr 0.11111111111111 0.88888888888889 0.99867247761137 87.620 > 1 26 Sr 0.44444444444444 0.88888888888889 0.99867247761137 87.620 > 1 27 Sr 0.77777777777778 0.88888888888889 0.99867247761137 87.620 > 1 28 Ga 0.22222222222222 0.11111111111111 0.18195925543031 69.723 > 28 29 Ga 0.55555555555556 0.11111111111111 0.18195925543031 69.723 > 28 30 Ga 0.88888888888889 0.11111111111111 0.18195925543031 69.723 > 28 31 Ga 0.22222222222222 0.44444444444444 0.18195925543031 69.723 > 28 32 Ga 0.55555555555556 0.44444444444444 0.18195925543031 69.723 > 28 33 Ga 0.88888888888889 0.44444444444444 0.18195925543031 69.723 > 28 34 Ga 0.22222222222222 0.77777777777778 0.18195925543031 69.723 > 28 35 Ga 0.55555555555556 0.77777777777778 0.18195925543031 69.723 > 28 36 Ga 0.88888888888889 0.77777777777778 0.18195925543031 69.723 > 28 37 Ga 0.22222222222222 0.11111111111111 0.51529258876364 69.723 > 28 38 Ga 0.55555555555556 0.11111111111111 0.51529258876364 69.723 > 28 39 Ga 0.88888888888889 0.11111111111111 0.51529258876364 69.723 > 28 40 Ga 0.22222222222222 0.44444444444444 0.51529258876364 69.723 > 28 41 Ga 0.55555555555556 0.44444444444444 0.51529258876364 69.723 > 28 42 Ga 0.88888888888889 0.44444444444444 0.51529258876364 69.723 > 28 43 Ga 0.22222222222222 0.77777777777778 0.51529258876364 69.723 > 28 44 Ga 0.55555555555556 0.77777777777778 0.51529258876364 69.723 > 28 45 Ga 0.88888888888889 0.77777777777778 0.51529258876364 69.723 > 28 46 Ga 0.22222222222222 0.11111111111111 0.84862592209697 69.723 > 28 47 Ga 0.55555555555556 0.11111111111111 0.84862592209697 69.723 > 28 48 Ga 0.88888888888889 0.11111111111111 0.84862592209697 69.723 > 28 49 Ga 0.22222222222222 0.44444444444444 0.84862592209697 69.723 > 28 50 Ga 0.55555555555556 0.44444444444444 0.84862592209697 69.723 > 28 51 Ga 0.88888888888889 0.44444444444444 0.84862592209697 69.723 > 28 52 Ga 0.22222222222222 0.77777777777778 0.84862592209697 69.723 > 28 53 Ga 0.55555555555556 0.77777777777778 0.84862592209697 69.723 > 28 54 Ga 0.88888888888889 0.77777777777778 0.84862592209697 69.723 > 28 55 Si 0.00000000000000 0.00000000000000 0.14835987653321 28.085 > 55 56 Si 0.33333333333333 0.00000000000000 0.14835987653321 28.085 > 55 57 Si 0.66666666666667 0.00000000000000 0.14835987653321 28.085 > 55 58 Si 0.00000000000000 0.33333333333333 0.14835987653321 28.085 > 55 59 Si 0.33333333333333 0.33333333333333 0.14835987653321 28.085 > 55 60 Si 0.66666666666667 0.33333333333333 0.14835987653321 28.085 > 55 61 Si 0.00000000000000 0.66666666666667 0.14835987653321 28.085 > 55 62 Si 0.33333333333333 0.66666666666667 0.14835987653321 28.085 > 55 63 Si 0.66666666666667 0.66666666666667 0.14835987653321 28.085 > 55 64 Si 0.00000000000000 0.00000000000000 0.48169320986655 28.085 > 55 65 Si 0.33333333333333 0.00000000000000 0.48169320986655 28.085 > 55 66 Si 0.66666666666667 0.00000000000000 0.48169320986655 28.085 > 55 67 Si 0.00000000000000 0.33333333333333 0.48169320986655 28.085 > 55 68 Si 0.33333333333333 0.33333333333333 0.48169320986655 28.085 > 55 69 Si 0.66666666666667 0.33333333333333 0.48169320986655 28.085 > 55 70 Si 0.00000000000000 0.66666666666667 0.48169320986655 28.085 > 55 71 Si 0.33333333333333 0.66666666666667 0.48169320986655 28.085 > 55 72 Si 0.66666666666667 0.66666666666667 0.48169320986655 28.085 > 55 73 Si 0.00000000000000 0.00000000000000 0.81502654319988 28.085 > 55 74 Si 0.33333333333333 0.00000000000000 0.81502654319988 28.085 > 55 75 Si 0.66666666666667 0.00000000000000 0.81502654319988 28.085 > 55 76 Si 0.00000000000000 0.33333333333333 0.81502654319988 28.085 > 55 77 Si 0.33333333333333 0.33333333333333 0.81502654319988 28.085 > 55 78 Si 0.66666666666667 0.33333333333333 0.81502654319988 28.085 > 55 79 Si 0.00000000000000 0.66666666666667 0.81502654319988 28.085 > 55 80 Si 0.33333333333333 0.66666666666667 0.81502654319988 28.085 > 55 81 Si 0.66666666666667 0.66666666666667 0.81502654319988 28.085 > 55 82 H 0.22222222222222 0.11111111111111 0.30330839042511 1.008 > 82 83 H 0.55555555555556 0.11111111111111 0.30330839042511 1.008 > 82 84 H 0.88888888888889 0.11111111111111 0.30330839042511 1.008 > 82 85 H 0.22222222222222 0.44444444444444 0.30330839042511 1.008 > 82 86 H 0.55555555555556 0.44444444444444 0.30330839042511 1.008 > 82 87 H 0.88888888888889 0.44444444444444 0.30330839042511 1.008 > 82 88 H 0.22222222222222 0.77777777777778 0.30330839042511 1.008 > 82 89 H 0.55555555555556 0.77777777777778 0.30330839042511 1.008 > 82 90 H 0.88888888888889 0.77777777777778 0.30330839042511 1.008 > 82 91 H 0.22222222222222 0.11111111111111 0.63664172375845 1.008 > 82 92 H 0.55555555555556 0.11111111111111 0.63664172375845 1.008 > 82 93 H 0.88888888888889 0.11111111111111 0.63664172375845 1.008 > 82 94 H 0.22222222222222 0.44444444444444 0.63664172375845 1.008 > 82 95 H 0.55555555555556 0.44444444444444 0.63664172375845 1.008 > 82 96 H 0.88888888888889 0.44444444444444 0.63664172375845 1.008 > 82 97 H 0.22222222222222 0.77777777777778 0.63664172375845 1.008 > 82 98 H 0.55555555555556 0.77777777777778 0.63664172375845 1.008 > 82 99 H 0.88888888888889 0.77777777777778 0.63664172375845 1.008 > 82 100 H 0.22222222222222 0.11111111111111 0.96997505709178 1.008 > 82 101 H 0.55555555555556 0.11111111111111 0.96997505709178 1.008 > 82 102 H 0.88888888888889 0.11111111111111 0.96997505709178 1.008 > 82 103 H 0.22222222222222 0.44444444444444 0.96997505709178 1.008 > 82 104 H 0.55555555555556 0.44444444444444 0.96997505709178 1.008 > 82 105 H 0.88888888888889 0.44444444444444 0.96997505709178 1.008 > 82 106 H 0.22222222222222 0.77777777777778 0.96997505709178 1.008 > 82 107 H 0.55555555555556 0.77777777777778 0.96997505709178 1.008 > 82 108 H 0.88888888888889 0.77777777777778 0.96997505709178 1.008 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 20.6908289 -0.0000000 0.0000000 -0.0000000 20.6908289 0.0000000 0.0000000 0.0000000 13.7530493 -------------------------- Born effective charges -------------------------- 1 Sr 2.1589305 -0.0000000 0.0000000 0.0000000 2.1589305 0.0000000 0.0000000 0.0000000 2.2375234 2 Ga 1.6766814 0.0000000 0.0000000 0.0000000 1.6766814 0.0000000 0.0000000 0.0000000 1.5527166 3 Si -2.6686552 -0.0000000 0.0000000 -0.0000000 -2.6686552 0.0000000 0.0000000 0.0000000 -1.9357764 4 H -1.1669568 0.0000000 0.0000000 0.0000000 -1.1669568 0.0000000 0.0000000 0.0000000 -1.8544637 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 14 14 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.00, Number of G-points: 291, Lambda: 0.45 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/208) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 208 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 4.005 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 -0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 -0.000 0.000) 0.000 10.515 ( 0.000 0.000 -0.000) 0.000 10.515 ( 0.000 0.000 -0.000) 0.000 26.291 ( 0.000 0.000 -0.000) 0.000 26.291 ( 0.000 0.000 0.000) 0.000 33.048 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/208) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 27.388 15.813 -7.872) 32.590 0.648 ( 27.635 15.955 -11.184) 33.814 1.171 ( 49.946 28.836 10.494) 58.620 4.011 ( 0.426 0.246 1.928) 1.989 4.066 ( -3.296 -1.903 -1.046) 3.947 4.344 ( 2.104 1.215 -0.329) 2.451 5.755 ( 1.786 1.031 -0.370) 2.095 10.493 ( -1.907 -1.101 -0.020) 2.202 10.966 ( -1.797 -1.038 -0.291) 2.095 26.319 ( 2.371 1.369 1.140) 2.966 27.107 ( 6.308 3.642 -1.005) 7.353 33.073 ( 2.177 1.257 -0.233) 2.525 ======================= Grid point 2 (3/208) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 25.392 14.660 -8.059) 30.407 1.256 ( 25.119 14.502 -11.187) 31.087 2.266 ( 44.664 25.787 9.874) 52.510 3.974 ( -4.261 -2.460 -2.872) 5.697 4.017 ( -0.113 -0.065 3.655) 3.657 4.400 ( 2.696 1.557 0.612) 3.173 5.818 ( 3.793 2.190 -0.920) 4.476 10.431 ( -3.378 -1.950 -0.093) 3.902 10.902 ( -3.882 -2.241 -0.644) 4.528 26.388 ( 3.356 1.938 1.513) 4.160 27.305 ( 10.442 6.029 -2.175) 12.252 33.146 ( 4.143 2.392 -0.879) 4.864 ======================= Grid point 3 (4/208) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 21.460 12.390 -11.032) 27.124 1.795 ( 22.535 13.010 -8.227) 27.290 3.141 ( 27.858 16.084 6.442) 32.807 3.921 ( 2.000 1.155 -2.570) 3.455 3.996 ( -1.904 -1.099 5.033) 5.493 4.474 ( 4.514 2.606 2.303) 5.698 5.932 ( 6.149 3.550 -1.461) 7.249 10.344 ( -4.072 -2.351 -0.217) 4.707 10.787 ( -6.130 -3.539 -1.047) 7.155 26.459 ( 2.544 1.469 0.919) 3.078 27.562 ( 11.396 6.579 -3.357) 13.580 33.259 ( 5.533 3.195 -1.928) 6.674 ======================= Grid point 4 (5/208) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 17.219 9.942 -10.520) 22.495 2.273 ( 19.064 11.007 -8.176) 23.483 3.402 ( -1.008 -0.582 -3.624) 3.806 3.925 ( -4.285 -2.474 5.958) 7.745 4.095 ( 6.883 3.974 4.244) 9.011 4.702 ( 17.148 9.901 4.042) 20.210 6.103 ( 8.797 5.079 -1.366) 10.249 10.251 ( -3.862 -2.230 -0.326) 4.472 10.624 ( -7.884 -4.552 -1.391) 9.209 26.497 ( 0.729 0.421 -0.150) 0.855 27.807 ( 9.632 5.561 -4.066) 11.842 33.392 ( 5.905 3.410 -2.854) 7.392 ======================= Grid point 5 (6/208) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 12.752 7.363 -9.301) 17.416 2.664 ( 14.822 8.557 -7.380) 18.638 3.310 ( -5.095 -2.941 -6.012) 8.412 3.806 ( -5.876 -3.393 6.188) 9.183 4.129 ( -2.124 -1.226 5.483) 6.006 5.144 ( 17.813 10.285 3.451) 20.857 6.332 ( 10.858 6.269 -0.290) 12.541 10.172 ( -2.905 -1.677 -0.340) 3.372 10.437 ( -8.048 -4.647 -1.470) 9.408 26.496 ( -0.730 -0.422 -0.893) 1.228 27.993 ( 6.465 3.733 -3.775) 8.366 33.520 ( 4.986 2.879 -2.955) 6.471 ======================= Grid point 6 (7/208) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( 7.582 4.377 -6.363) 10.823 2.939 ( 8.578 4.953 -4.668) 10.950 3.211 ( -3.004 -1.734 -4.555) 5.725 3.675 ( -4.950 -2.858 4.775) 7.448 4.056 ( -3.358 -1.939 4.327) 5.810 5.449 ( 8.550 4.936 1.446) 9.978 6.567 ( 8.452 4.880 0.537) 9.774 10.121 ( -1.526 -0.881 -0.219) 1.775 10.276 ( -5.412 -3.124 -1.017) 6.331 26.474 ( -0.913 -0.527 -0.794) 1.319 28.103 ( 3.105 1.793 -2.295) 4.257 33.612 ( 2.859 1.651 -1.893) 3.806 ======================= Grid point 7 (8/208) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( 0.000 0.000 -0.000) 0.000 3.036 ( 0.000 0.000 -0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 -0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 6.671 ( 0.000 0.000 -0.000) 0.000 10.104 ( 0.000 0.000 0.000) 0.000 10.211 ( 0.000 0.000 -0.000) 0.000 26.462 ( 0.000 0.000 0.000) 0.000 28.138 ( 0.000 0.000 0.000) 0.000 33.645 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 16 (9/208) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 12.765 22.110 0.000) 25.531 1.280 ( 17.861 30.937 0.000) 35.723 1.955 ( 26.350 45.639 0.000) 52.700 3.992 ( -2.203 -3.815 0.000) 4.405 4.026 ( -0.242 -0.419 0.000) 0.483 4.385 ( 1.600 2.771 0.000) 3.200 5.796 ( 1.805 3.126 0.000) 3.610 10.452 ( -1.694 -2.934 0.000) 3.388 10.923 ( -1.968 -3.408 0.000) 3.935 26.371 ( 2.073 3.591 0.000) 4.146 27.240 ( 5.359 9.281 0.000) 10.717 33.122 ( 2.113 3.661 0.000) 4.227 ======================= Grid point 17 (10/208) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 20.545 13.044 -4.843) 24.813 1.851 ( 13.160 30.345 -6.176) 33.648 2.844 ( 29.471 30.184 5.150) 42.499 3.909 ( -1.590 -3.154 -1.345) 3.780 4.015 ( -1.001 -0.593 1.918) 2.244 4.451 ( 2.473 3.697 0.942) 4.547 5.880 ( 3.940 4.003 -0.713) 5.662 10.380 ( -3.055 -3.136 -0.089) 4.379 10.830 ( -3.973 -5.017 -0.491) 6.418 26.447 ( 2.130 3.696 0.687) 4.321 27.456 ( 8.741 8.624 -1.627) 12.387 33.215 ( 3.889 4.530 -0.828) 6.028 ======================= Grid point 18 (11/208) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 21.097 7.260 -6.826) 23.333 2.334 ( 9.681 27.164 -7.743) 29.859 3.378 ( 6.682 5.976 -0.176) 8.967 3.939 ( 0.295 -0.680 5.328) 5.379 4.023 ( 7.238 6.133 0.629) 9.508 4.576 ( 7.751 7.951 2.786) 11.448 6.013 ( 6.677 4.497 -1.190) 8.138 10.289 ( -3.674 -3.237 -0.212) 4.901 10.689 ( -5.783 -6.130 -0.955) 8.481 26.506 ( 0.564 3.020 0.267) 3.084 27.689 ( 9.553 5.761 -2.962) 11.543 33.340 ( 4.903 4.897 -1.905) 7.186 ======================= Grid point 19 (12/208) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 19.090 3.191 -7.681) 20.823 2.718 ( 6.352 21.740 -7.034) 23.716 3.359 ( -4.243 -3.563 -5.049) 7.496 3.860 ( -4.700 -2.521 4.770) 7.155 4.191 ( -0.247 5.687 4.529) 7.274 4.931 ( 18.627 12.025 3.888) 22.510 6.201 ( 9.901 4.561 -0.806) 10.931 10.192 ( -3.289 -4.291 -0.329) 5.416 10.520 ( -6.758 -5.239 -1.219) 8.638 26.524 ( -1.356 2.184 -0.496) 2.618 27.884 ( 8.467 1.803 -3.488) 9.333 33.473 ( 4.749 4.581 -2.571) 7.082 ======================= Grid point 20 (13/208) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 15.550 0.275 -7.427) 17.234 2.971 ( 2.800 12.476 -3.821) 13.345 3.245 ( -3.836 -3.677 -4.810) 7.167 3.760 ( -5.645 1.698 2.858) 6.551 4.172 ( -6.524 5.083 5.025) 9.677 5.315 ( 13.308 6.640 2.396) 15.064 6.431 ( 11.292 3.339 0.225) 11.778 10.092 ( -1.605 -7.089 -0.425) 7.281 10.373 ( -6.195 -1.035 -1.001) 6.360 26.510 ( -2.348 1.860 -0.805) 3.102 28.013 ( 6.560 -1.982 -2.831) 7.415 33.585 ( 3.289 3.562 -2.244) 5.343 ======================= Grid point 21 (14/208) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( 8.992 -2.657 -4.202) 10.275 3.057 ( -0.207 2.030 0.066) 2.041 3.172 ( -0.627 -3.090 -1.691) 3.577 3.718 ( -5.871 9.302 0.104) 11.001 4.108 ( -6.436 6.491 2.646) 9.517 5.506 ( 4.842 0.853 0.664) 4.961 6.609 ( 6.457 -0.779 0.354) 6.513 10.013 ( 2.020 -8.320 -0.243) 8.565 10.296 ( -4.175 3.489 -0.359) 5.453 26.491 ( -1.979 2.225 -0.383) 3.003 28.073 ( 4.423 -4.715 -1.091) 6.556 33.649 ( 0.784 2.023 -0.892) 2.346 ======================= Grid point 31 (15/208) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 9.877 17.107 0.000) 19.753 2.402 ( 14.139 24.489 0.000) 28.278 3.335 ( 8.132 14.085 0.000) 16.264 3.928 ( 4.734 8.200 0.000) 9.468 3.988 ( -1.005 -1.741 0.000) 2.011 4.557 ( 4.346 7.527 0.000) 8.691 5.976 ( 3.249 5.627 0.000) 6.498 10.307 ( -2.489 -4.312 0.000) 4.979 10.707 ( -4.120 -7.137 0.000) 8.241 26.520 ( 1.893 3.279 0.000) 3.786 27.629 ( 4.854 8.407 0.000) 9.708 33.322 ( 3.485 6.036 0.000) 6.970 ======================= Grid point 32 (16/208) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 12.877 10.937 -3.085) 17.174 2.810 ( 7.719 19.307 -2.886) 20.992 3.383 ( -2.929 -3.994 -2.027) 5.352 3.933 ( -3.623 1.221 1.515) 4.112 4.195 ( 7.879 9.240 1.896) 12.291 4.791 ( 11.507 13.235 1.983) 17.649 6.106 ( 5.932 4.795 -0.491) 7.643 10.204 ( -3.816 -5.857 -0.137) 6.992 10.561 ( -4.596 -6.047 -0.477) 7.610 26.568 ( -0.058 2.998 -0.077) 3.000 27.776 ( 5.528 2.767 -1.491) 6.359 33.448 ( 4.083 5.835 -1.023) 7.194 ======================= Grid point 33 (17/208) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 12.871 6.158 -4.865) 15.075 3.038 ( 2.215 8.851 -1.504) 9.247 3.264 ( -3.952 -6.002 -2.829) 7.723 3.907 ( -4.519 8.795 -0.681) 9.912 4.314 ( -1.755 6.526 3.562) 7.639 5.150 ( 14.009 9.628 2.614) 17.198 6.276 ( 9.214 2.887 -0.207) 9.657 10.058 ( -4.016 -9.256 -0.339) 10.096 10.446 ( -3.920 -1.840 -0.613) 4.374 26.579 ( -2.107 3.215 -0.393) 3.864 27.871 ( 5.718 -3.139 -2.071) 6.844 33.569 ( 3.447 4.975 -1.524) 6.241 ======================= Grid point 34 (18/208) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 10.631 2.309 -5.039) 11.989 3.078 ( -1.372 -0.573 2.077) 2.554 3.149 ( -2.026 -5.689 -2.117) 6.399 3.952 ( -5.438 16.109 -2.900) 17.248 4.306 ( -6.550 7.901 3.713) 10.914 5.406 ( 8.236 2.610 1.370) 8.747 6.456 ( 9.326 -0.832 0.293) 9.368 9.908 ( -1.054 -10.456 -0.358) 10.515 10.388 ( -3.138 1.896 -0.388) 3.686 26.568 ( -3.032 3.936 -0.390) 4.983 27.916 ( 5.813 -7.515 -1.456) 9.612 33.657 ( 1.580 3.566 -1.108) 4.055 ======================= Grid point 35 (19/208) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( 1.926 -3.335 -0.000) 3.851 3.036 ( 1.814 -3.142 -0.000) 3.628 3.106 ( 1.192 -2.064 0.000) 2.383 3.996 ( -9.311 16.127 0.000) 18.622 4.281 ( -5.792 10.032 -0.000) 11.583 5.488 ( 1.393 -2.412 0.000) 2.786 6.539 ( 3.369 -5.836 -0.000) 6.739 9.843 ( 4.687 -8.118 -0.000) 9.373 10.371 ( -2.088 3.616 -0.000) 4.175 26.560 ( -2.679 4.640 0.000) 5.358 27.927 ( 5.414 -9.377 0.000) 10.828 33.689 ( -1.099 1.904 -0.000) 2.199 ======================= Grid point 47 (20/208) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 6.594 11.420 0.000) 13.187 3.063 ( 3.547 6.144 0.000) 7.095 3.267 ( -3.985 -6.902 0.000) 7.969 4.014 ( 3.970 6.876 0.000) 7.940 4.352 ( 3.607 6.248 0.000) 7.214 5.070 ( 8.015 13.882 0.000) 16.029 6.206 ( 3.069 5.316 0.000) 6.139 10.047 ( -5.577 -9.660 0.000) 11.155 10.471 ( -1.673 -2.898 0.000) 3.346 26.619 ( 1.169 2.025 0.000) 2.338 27.798 ( -0.258 -0.446 0.000) 0.515 33.564 ( 3.250 5.629 0.000) 6.500 ======================= Grid point 48 (21/208) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 7.588 6.979 -2.120) 10.525 3.091 ( -1.908 -2.511 1.814) 3.638 3.133 ( -2.776 -5.680 -1.644) 6.533 4.172 ( 0.261 15.183 -2.216) 15.346 4.440 ( -0.264 5.895 1.945) 6.214 5.306 ( 7.186 6.079 1.014) 9.467 6.317 ( 5.731 1.273 0.034) 5.870 9.849 ( -4.502 -10.880 -0.167) 11.776 10.437 ( -1.198 0.453 -0.163) 1.291 26.649 ( -0.948 3.728 -0.121) 3.849 27.770 ( 1.489 -6.533 -0.703) 6.737 33.663 ( 2.265 4.293 -0.492) 4.879 ======================= Grid point 49 (22/208) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 5.185 2.833 -2.141) 6.284 2.982 ( -1.854 -6.628 2.014) 7.171 3.086 ( -0.369 -1.399 -0.795) 1.651 4.291 ( -5.072 15.812 -2.017) 16.727 4.466 ( -4.121 7.665 1.733) 8.874 5.428 ( 3.477 -0.082 0.489) 3.512 6.406 ( 5.293 -3.731 0.101) 6.476 9.710 ( 0.544 -8.736 -0.112) 8.753 10.429 ( -1.292 1.985 -0.083) 2.369 26.662 ( -2.679 5.277 -0.071) 5.919 27.736 ( 4.385 -9.708 -0.391) 10.660 33.720 ( 0.197 2.678 -0.271) 2.699 ======================= Grid point 62 (23/208) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( 3.635 6.296 0.000) 7.270 2.966 ( -3.995 -6.920 0.000) 7.991 3.083 ( -0.802 -1.389 0.000) 1.603 4.429 ( 5.470 9.475 0.000) 10.941 4.539 ( 2.239 3.878 0.000) 4.478 5.393 ( 1.567 2.714 0.000) 3.134 6.333 ( 0.262 0.453 0.000) 0.523 9.661 ( -4.187 -7.253 0.000) 8.375 10.451 ( 0.392 0.680 0.000) 0.785 26.720 ( 1.807 3.130 0.000) 3.614 27.639 ( -3.349 -5.801 0.000) 6.698 33.732 ( 1.446 2.504 0.000) 2.891 ======================= Grid point 63 (24/208) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( -1.092 1.891 -0.000) 2.183 2.875 ( 1.995 -3.456 -0.000) 3.990 3.069 ( 0.239 -0.415 0.000) 0.479 4.523 ( -3.750 6.495 0.000) 7.500 4.583 ( -1.920 3.326 -0.000) 3.841 5.419 ( 0.241 -0.417 0.000) 0.482 6.337 ( 1.362 -2.359 -0.000) 2.724 9.585 ( 1.956 -3.387 0.000) 3.911 10.458 ( -0.458 0.793 -0.000) 0.916 26.755 ( -1.829 3.167 0.000) 3.657 27.575 ( 2.968 -5.140 0.000) 5.935 33.758 ( -0.576 0.999 -0.000) 1.153 ======================= Grid point 211 (25/208) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 0.000 31.719) 31.719 0.668 ( 0.000 0.000 31.719) 31.719 0.808 ( 0.000 0.000 38.485) 38.485 3.961 ( 0.000 0.000 -4.270) 4.270 3.961 ( 0.000 -0.000 -4.270) 4.270 4.415 ( 0.000 -0.000 -0.433) 0.433 6.524 ( -0.000 0.000 -0.744) 0.744 10.527 ( 0.000 -0.000 1.043) 1.043 10.527 ( 0.000 0.000 1.043) 1.043 26.375 ( 0.000 0.000 7.841) 7.841 26.375 ( 0.000 0.000 7.841) 7.841 35.357 ( 0.000 -0.000 7.756) 7.756 ======================= Grid point 212 (26/208) ======================= q-point: ( 0.07 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 13.068 7.545 19.363) 24.549 0.749 ( 14.797 8.543 18.566) 25.232 1.601 ( 43.444 25.083 25.990) 56.498 3.946 ( -1.595 -0.921 -7.881) 8.094 4.007 ( 2.167 1.251 -2.348) 3.432 4.394 ( -0.239 -0.138 1.858) 1.879 6.064 ( -16.159 -9.329 17.167) 25.354 10.503 ( -2.047 -1.182 0.909) 2.532 10.777 ( 7.436 4.293 -10.315) 13.421 26.419 ( 2.542 1.467 8.141) 8.653 26.776 ( 19.978 11.534 -12.379) 26.180 34.164 ( -45.583 -26.318 60.490) 80.184 ======================= Grid point 213 (27/208) ======================= q-point: ( 0.14 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 21.574 12.456 2.484) 25.035 1.185 ( 20.881 12.055 4.838) 24.592 2.586 ( 40.324 23.281 18.466) 50.090 3.866 ( -4.272 -2.466 -7.321) 8.827 4.052 ( 1.484 0.857 -0.391) 1.758 4.431 ( 3.198 1.846 1.909) 4.157 5.893 ( -1.565 -0.904 6.837) 7.072 10.436 ( -3.624 -2.092 0.561) 4.222 10.821 ( -1.908 -1.102 -6.043) 6.432 26.479 ( 2.444 1.411 6.939) 7.491 27.135 ( 12.828 7.406 -10.630) 18.232 33.599 ( -10.943 -6.318 37.243) 39.328 ======================= Grid point 214 (28/208) ======================= q-point: ( 0.21 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 20.963 12.103 -4.170) 24.563 1.655 ( 19.520 11.270 -1.719) 22.606 3.284 ( 13.823 7.981 4.605) 16.613 3.885 ( 11.399 6.581 0.602) 13.176 4.065 ( -0.539 -0.311 1.495) 1.620 4.534 ( 6.344 3.662 3.325) 8.044 5.928 ( 4.184 2.416 1.054) 4.945 10.343 ( -4.321 -2.495 0.136) 4.992 10.729 ( -5.714 -3.299 -4.185) 7.814 26.521 ( 1.084 0.626 4.859) 5.017 27.403 ( 10.747 6.205 -10.564) 16.297 33.476 ( -1.603 -0.926 20.803) 20.885 ======================= Grid point 215 (29/208) ======================= q-point: ( 0.29 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 16.381 9.457 -5.323) 19.650 2.101 ( 18.424 10.637 -7.274) 22.483 3.298 ( -5.247 -3.030 -6.592) 8.954 4.022 ( -3.231 -1.865 3.234) 4.937 4.210 ( 8.425 4.864 6.513) 11.707 4.798 ( 17.342 10.013 4.955) 20.629 6.079 ( 8.950 5.167 -0.831) 10.368 10.246 ( -3.999 -2.309 -0.185) 4.621 10.572 ( -7.707 -4.450 -3.465) 9.550 26.528 ( -0.423 -0.244 2.990) 3.030 27.630 ( 8.979 5.184 -12.083) 15.922 33.481 ( 1.574 0.909 10.696) 10.849 ======================= Grid point 216 (30/208) ======================= q-point: ( 0.36 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 12.962 7.483 -7.323) 16.662 2.488 ( 15.251 8.805 -8.732) 19.657 3.178 ( -4.285 -2.474 -6.580) 8.232 3.921 ( -5.387 -3.110 4.712) 7.803 4.263 ( -1.705 -0.984 7.165) 7.430 5.198 ( 14.781 8.534 1.366) 17.123 6.327 ( 11.985 6.919 -0.106) 13.839 10.166 ( -2.872 -1.658 -0.285) 3.329 10.391 ( -7.603 -4.390 -2.813) 9.219 26.509 ( -0.985 -0.569 2.177) 2.456 27.813 ( 6.910 3.990 -12.892) 15.162 33.534 ( 2.789 1.610 4.107) 5.218 ======================= Grid point 217 (31/208) ======================= q-point: ( 0.43 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 9.711 5.607 -7.797) 13.658 2.795 ( 11.186 6.458 -8.582) 15.507 3.123 ( -0.288 -0.166 -3.647) 3.662 3.787 ( -6.000 -3.464 5.552) 8.878 4.182 ( -4.724 -2.727 7.367) 9.167 5.440 ( 6.453 3.725 -2.435) 7.839 6.576 ( 8.358 4.826 0.331) 9.657 10.117 ( -1.359 -0.785 -0.179) 1.579 10.246 ( -4.517 -2.608 -1.829) 5.527 26.492 ( -0.335 -0.193 2.495) 2.524 27.946 ( 4.675 2.699 -12.252) 13.388 33.600 ( 2.810 1.623 0.776) 3.337 ======================= Grid point 218 (32/208) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( 5.706 3.294 -5.670) 8.692 2.980 ( 4.346 2.509 -5.584) 7.508 3.169 ( 4.106 2.371 -0.539) 4.772 3.663 ( -4.328 -2.499 4.491) 6.719 4.073 ( -4.093 -2.363 5.530) 7.275 5.502 ( -0.981 -0.566 -4.049) 4.205 6.668 ( -0.730 -0.421 -0.316) 0.900 10.104 ( 0.203 0.117 0.019) 0.235 10.203 ( 0.971 0.561 -0.733) 1.340 26.498 ( 0.785 0.453 3.293) 3.416 28.025 ( 2.068 1.194 -10.552) 10.818 33.654 ( 1.742 1.006 0.843) 2.181 ======================= Grid point 220 (33/208) ======================= q-point: (-0.43 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( -1.523 -0.879 0.946) 1.997 2.978 ( -4.685 -2.705 -0.857) 5.477 3.286 ( 5.639 3.256 2.100) 6.842 3.614 ( 0.480 0.277 -0.499) 0.746 4.022 ( -0.128 -0.074 1.329) 1.338 5.388 ( -9.255 -5.343 -4.184) 11.476 6.555 ( -8.232 -4.753 -0.509) 9.519 10.125 ( 1.672 0.965 0.188) 1.939 10.285 ( 5.843 3.373 -0.172) 6.749 26.523 ( 1.228 0.709 3.766) 4.024 28.035 ( -1.295 -0.747 -8.551) 8.680 33.674 ( -0.122 -0.070 3.867) 3.870 ======================= Grid point 221 (34/208) ======================= q-point: (-0.36 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( -13.100 -7.563 2.463) 15.325 2.770 ( -9.456 -5.460 8.253) 13.687 3.413 ( 4.942 2.853 3.136) 6.511 3.677 ( 4.337 2.504 -5.743) 7.619 4.048 ( 1.435 0.829 -1.882) 2.508 5.072 ( -17.827 -10.292 -3.003) 20.802 6.337 ( -9.811 -5.664 0.195) 11.330 10.179 ( 2.963 1.710 0.283) 3.433 10.448 ( 7.859 4.537 -0.383) 9.083 26.544 ( 0.380 0.219 3.604) 3.631 27.959 ( -5.377 -3.104 -6.774) 9.188 33.649 ( -1.994 -1.151 8.898) 9.191 ======================= Grid point 222 (35/208) ======================= q-point: (-0.29 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -18.770 -10.837 3.425) 21.943 2.484 ( -15.183 -8.766 12.754) 21.680 3.465 ( -2.888 -1.667 2.522) 4.181 3.781 ( 4.250 2.454 -7.740) 9.164 4.030 ( -4.078 -2.354 -2.314) 5.246 4.649 ( -15.704 -9.067 -0.558) 18.142 6.131 ( -7.886 -4.553 1.284) 9.195 10.259 ( 3.872 2.235 0.357) 4.485 10.626 ( 7.262 4.193 -1.168) 8.467 26.534 ( -1.326 -0.766 3.219) 3.565 27.788 ( -9.431 -5.445 -5.440) 12.173 33.592 ( -2.637 -1.522 15.274) 15.575 ======================= Grid point 223 (36/208) ======================= q-point: (-0.21 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -22.931 -13.239 2.992) 26.647 2.083 ( -19.627 -11.332 16.156) 27.832 3.104 ( -29.057 -16.776 3.780) 33.764 3.860 ( 2.592 1.496 -7.972) 8.515 3.951 ( -0.097 -0.056 -0.314) 0.333 4.448 ( -3.444 -1.988 0.116) 3.979 5.983 ( -4.893 -2.825 3.135) 6.461 10.352 ( 4.098 2.366 0.493) 4.758 10.769 ( 4.993 2.883 -2.534) 6.298 26.486 ( -2.702 -1.560 3.369) 4.591 27.535 ( -12.464 -7.196 -4.971) 15.226 33.550 ( -0.298 -0.172 23.820) 23.822 ======================= Grid point 224 (37/208) ======================= q-point: (-0.14 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -26.300 -15.185 2.234) 30.451 1.594 ( -22.588 -13.041 19.912) 32.814 2.284 ( -39.465 -22.785 11.718) 47.053 3.903 ( 1.304 0.753 -7.293) 7.447 3.990 ( 2.171 1.253 -1.322) 2.834 4.404 ( -1.151 -0.664 0.650) 1.479 5.923 ( 0.381 0.220 7.680) 7.693 10.440 ( 3.446 1.990 0.716) 4.044 10.844 ( 1.168 0.674 -5.221) 5.393 26.421 ( -2.677 -1.546 4.502) 5.461 27.223 ( -14.818 -8.555 -6.765) 18.399 33.631 ( 9.378 5.414 38.470) 39.965 ======================= Grid point 225 (38/208) ======================= q-point: (-0.07 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -23.591 -13.620 9.272) 28.776 1.071 ( -22.056 -12.734 25.498) 36.038 1.396 ( -35.619 -20.565 25.635) 48.464 3.929 ( 1.130 0.652 -5.989) 6.129 4.012 ( -0.847 -0.489 -3.941) 4.061 4.393 ( 0.537 0.310 1.480) 1.605 6.071 ( 15.420 8.903 17.127) 24.705 10.503 ( 1.976 1.141 0.945) 2.470 10.784 ( -8.051 -4.648 -10.233) 13.825 26.375 ( -1.104 -0.637 6.310) 6.438 26.820 ( -21.740 -12.552 -10.272) 27.124 34.171 ( 44.896 25.921 60.630) 79.772 ======================= Grid point 227 (39/208) ======================= q-point: ( 0.07 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 4.906 24.266 9.685) 26.584 1.270 ( 1.264 34.439 7.326) 35.232 2.203 ( 33.864 34.091 19.454) 51.840 3.899 ( -2.520 -2.947 -7.300) 8.266 4.025 ( 1.818 -0.171 -1.405) 2.304 4.405 ( 1.576 1.315 1.315) 2.438 5.921 ( -2.874 -2.951 9.583) 10.431 10.460 ( -1.877 -3.025 0.729) 3.634 10.836 ( -0.749 0.339 -6.688) 6.739 26.436 ( 3.814 1.471 5.938) 7.209 27.090 ( 5.579 16.245 -9.330) 19.547 33.693 ( -9.889 -15.080 43.871) 47.433 ======================= Grid point 228 (40/208) ======================= q-point: ( 0.14 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 11.362 17.286 6.419) 21.659 1.716 ( 8.420 32.611 -4.234) 33.945 3.050 ( 27.315 21.590 12.104) 36.861 3.827 ( 0.171 -0.296 -5.090) 5.102 4.055 ( 1.224 -0.597 0.781) 1.570 4.477 ( 4.378 2.796 1.523) 5.413 5.908 ( 1.071 2.561 3.062) 4.133 10.383 ( -3.338 -3.217 0.352) 4.649 10.775 ( -3.912 -3.688 -4.315) 6.894 26.508 ( 2.309 1.833 4.922) 5.737 27.330 ( 6.770 11.004 -8.803) 15.633 33.511 ( -3.561 -1.959 26.139) 26.453 ======================= Grid point 229 (41/208) ======================= q-point: ( 0.21 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 15.067 11.041 0.493) 18.686 2.165 ( 7.791 28.852 -7.384) 30.784 3.339 ( -1.785 -1.297 -4.382) 4.906 4.037 ( -0.261 -1.358 3.360) 3.633 4.077 ( 14.734 9.895 5.018) 18.444 4.641 ( 10.913 7.553 3.521) 13.731 6.000 ( 5.443 4.547 -0.104) 7.093 10.287 ( -3.949 -3.338 -0.069) 5.171 10.641 ( -6.017 -5.319 -3.374) 8.711 26.545 ( -0.148 1.827 3.344) 3.813 27.542 ( 7.346 7.043 -10.303) 14.482 33.484 ( -0.243 1.712 14.609) 14.711 ======================= Grid point 230 (42/208) ======================= q-point: ( 0.29 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 15.289 6.142 -3.442) 16.832 2.548 ( 5.797 24.503 -8.556) 26.593 3.228 ( -5.067 -3.788 -7.289) 9.651 3.963 ( -3.974 -3.466 4.632) 7.019 4.294 ( 1.616 4.209 5.263) 6.930 5.009 ( 17.347 10.329 3.294) 20.456 6.187 ( 10.474 5.244 -0.513) 11.724 10.183 ( -3.448 -4.653 -0.525) 5.815 10.479 ( -6.804 -4.157 -2.585) 8.382 26.543 ( -1.904 1.758 2.227) 3.417 27.719 ( 7.255 3.262 -11.688) 14.138 33.519 ( 1.427 2.751 6.628) 7.317 ======================= Grid point 231 (43/208) ======================= q-point: ( 0.36 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 13.898 2.613 -5.788) 15.280 2.844 ( 3.535 18.397 -7.929) 20.342 3.134 ( -2.074 -1.794 -5.469) 6.118 3.847 ( -5.357 -2.811 5.025) 7.865 4.289 ( -5.456 3.576 6.020) 8.877 5.334 ( 10.654 5.022 -0.794) 11.805 6.436 ( 11.927 3.586 0.268) 12.457 10.077 ( -1.478 -7.666 -0.989) 7.870 10.347 ( -5.898 0.438 -1.353) 6.067 26.524 ( -2.170 2.024 2.117) 3.645 27.855 ( 6.700 -0.046 -11.755) 13.531 33.578 ( 2.111 2.716 1.591) 3.790 ======================= Grid point 232 (44/208) ======================= q-point: ( 0.43 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 11.373 0.059 -6.378) 13.040 3.017 ( 0.555 8.181 -4.299) 9.258 3.132 ( 2.259 1.063 -2.061) 3.237 3.746 ( -5.416 2.369 3.058) 6.656 4.204 ( -8.383 4.428 5.926) 11.181 5.478 ( 3.386 0.054 -3.452) 4.836 6.613 ( 5.928 -1.195 0.013) 6.047 10.001 ( 2.585 -8.446 -0.903) 8.878 10.289 ( -3.795 4.523 -0.246) 5.909 26.516 ( -1.247 2.534 2.748) 3.940 27.948 ( 5.549 -2.610 -10.554) 12.206 33.637 ( 1.807 1.959 -0.186) 2.671 ======================= Grid point 233 (45/208) ======================= q-point: (-0.50 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 5.322 -3.811 -2.617) 7.049 3.035 ( -1.804 -0.123 -1.680) 2.468 3.212 ( 5.308 0.944 2.077) 5.777 3.716 ( -5.484 9.539 -0.026) 11.004 4.116 ( -6.848 5.747 3.239) 9.508 5.454 ( -3.947 -4.229 -4.264) 7.186 6.600 ( -2.915 -6.083 -0.510) 6.764 10.010 ( 6.720 -5.967 -0.464) 8.999 10.303 ( -0.646 5.893 0.296) 5.936 26.531 ( -0.245 2.799 3.369) 4.387 27.990 ( 3.288 -4.499 -8.809) 10.423 33.672 ( 0.545 0.664 1.276) 1.538 ======================= Grid point 234 (46/208) ======================= q-point: (-0.43 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( -5.355 -12.195 5.537) 14.424 2.995 ( -5.179 1.651 -1.425) 5.619 3.317 ( 6.171 -0.293 2.167) 6.547 3.731 ( -3.889 10.235 -0.602) 10.966 4.099 ( -2.758 6.847 -1.296) 7.495 5.248 ( -12.898 -8.343 -3.751) 15.813 6.427 ( -7.878 -7.581 -0.177) 10.935 10.095 ( 7.205 -2.361 -0.168) 7.584 10.385 ( 3.970 4.869 0.177) 6.285 26.555 ( -0.235 2.416 3.425) 4.198 27.965 ( -0.405 -5.912 -7.209) 9.332 33.666 ( -1.212 -0.798 5.253) 5.449 ======================= Grid point 235 (47/208) ======================= q-point: (-0.36 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( -10.923 -16.095 7.967) 21.020 2.824 ( -17.192 2.173 3.416) 17.662 3.412 ( 5.730 -2.342 -0.698) 6.230 3.790 ( -0.352 7.763 -1.713) 7.957 4.113 ( -3.913 4.524 -2.668) 6.550 4.867 ( -19.118 -9.249 -1.800) 21.314 6.217 ( -7.962 -6.003 0.644) 9.992 10.196 ( 5.567 0.471 0.079) 5.588 10.526 ( 7.491 2.764 -0.617) 8.008 26.562 ( -1.425 1.515 3.040) 3.684 27.855 ( -5.088 -6.851 -6.051) 10.461 33.619 ( -2.486 -1.856 10.787) 11.224 ======================= Grid point 236 (48/208) ======================= q-point: (-0.29 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( -15.480 -16.960 8.798) 24.591 2.459 ( -25.115 -1.697 4.901) 25.645 3.386 ( -10.052 -4.406 0.550) 10.989 3.831 ( -1.839 2.453 -4.406) 5.368 4.025 ( -6.243 1.173 -0.125) 6.354 4.537 ( -9.791 -1.902 -0.385) 9.982 6.045 ( -6.181 -3.878 1.709) 7.494 10.295 ( 4.784 1.389 0.287) 4.990 10.679 ( 7.520 1.095 -1.816) 7.814 26.535 ( -3.031 0.777 2.928) 4.286 27.657 ( -9.618 -7.035 -5.467) 13.110 33.557 ( -1.885 -1.941 17.647) 17.853 ======================= Grid point 237 (49/208) ======================= q-point: (-0.21 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -19.794 -15.078 9.386) 26.594 1.932 ( -29.567 -9.639 4.058) 31.362 2.899 ( -38.498 -0.796 9.562) 39.676 3.842 ( 3.547 -1.440 -6.480) 7.527 4.008 ( -0.634 3.314 -0.299) 3.387 4.441 ( -3.315 0.983 0.182) 3.462 5.934 ( -2.988 -2.013 3.978) 5.367 10.386 ( 4.389 0.947 0.497) 4.518 10.794 ( 4.994 -0.166 -3.572) 6.142 26.481 ( -3.864 1.033 3.833) 5.540 27.394 ( -13.097 -6.118 -6.075) 15.680 33.542 ( 2.848 -0.879 27.408) 27.570 ======================= Grid point 242 (50/208) ======================= q-point: ( 0.14 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 3.063 19.281 7.129) 20.783 2.349 ( 6.438 29.255 -3.602) 30.171 3.342 ( 3.180 5.842 -1.004) 6.727 3.912 ( 11.922 7.944 0.909) 14.355 4.042 ( 1.026 1.112 2.908) 3.278 4.556 ( 7.013 6.012 0.311) 9.242 5.990 ( 1.547 5.430 1.203) 5.773 10.308 ( -2.799 -4.406 0.110) 5.221 10.677 ( -4.652 -5.959 -2.694) 8.026 26.552 ( 1.960 2.385 2.945) 4.267 27.545 ( 1.993 10.172 -7.288) 12.671 33.517 ( -1.114 2.141 17.332) 17.500 ======================= Grid point 243 (51/208) ======================= q-point: ( 0.21 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 7.093 13.789 2.742) 15.747 2.713 ( 4.541 24.138 -5.840) 25.246 3.279 ( -5.464 -3.794 -7.252) 9.840 3.998 ( -2.132 -1.258 3.921) 4.637 4.253 ( 9.178 6.866 3.262) 11.917 4.835 ( 14.592 11.454 2.374) 18.702 6.100 ( 5.197 5.335 -0.095) 7.449 10.197 ( -4.246 -6.177 -0.558) 7.516 10.535 ( -4.905 -4.740 -1.864) 7.071 26.590 ( -0.381 2.479 2.052) 3.240 27.663 ( 3.056 4.758 -8.838) 10.492 33.538 ( 0.110 3.450 9.034) 9.671 ======================= Grid point 244 (52/208) ======================= q-point: ( 0.29 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 8.619 9.001 -0.854) 12.492 2.966 ( 2.232 13.992 -5.029) 15.035 3.164 ( -3.700 -1.587 -6.418) 7.576 3.937 ( -5.012 2.898 3.332) 6.680 4.383 ( 0.497 4.619 2.897) 5.475 5.187 ( 12.926 7.360 0.722) 14.892 6.274 ( 9.629 3.347 0.036) 10.194 10.041 ( -4.299 -9.527 -1.315) 10.535 10.432 ( -3.901 -0.511 -0.686) 3.994 26.593 ( -2.196 3.145 1.693) 4.193 27.747 ( 4.442 -0.636 -9.370) 10.389 33.583 ( 0.991 3.450 2.675) 4.476 ======================= Grid point 245 (53/208) ======================= q-point: ( 0.36 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 8.639 5.166 -3.221) 10.569 3.057 ( 1.233 1.278 -2.686) 3.220 3.131 ( -1.581 1.015 -1.433) 2.363 3.910 ( -5.716 11.038 -0.357) 12.435 4.389 ( -5.499 5.984 3.893) 9.011 5.396 ( 6.472 1.323 -2.409) 7.032 6.461 ( 9.352 -1.057 0.159) 9.413 9.889 ( -0.859 -10.356 -1.414) 10.487 10.386 ( -2.989 2.838 0.268) 4.130 26.586 ( -2.613 4.007 1.986) 5.180 27.806 ( 5.695 -4.766 -8.655) 11.404 33.634 ( 1.236 2.693 -1.036) 3.138 ======================= Grid point 246 (54/208) ======================= q-point: ( 0.43 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( 6.450 1.333 -3.385) 7.405 3.058 ( -2.994 -2.887 0.966) 4.270 3.122 ( 4.643 -1.430 1.812) 5.185 3.952 ( -6.123 16.322 -3.148) 17.714 4.327 ( -8.714 7.227 3.653) 11.896 5.446 ( 0.388 -3.029 -4.043) 5.067 6.536 ( 2.923 -6.089 -0.325) 6.762 9.831 ( 5.149 -8.018 -1.045) 9.586 10.379 ( -1.947 4.172 0.815) 4.676 26.587 ( -2.009 4.420 2.494) 5.458 27.848 ( 5.876 -7.056 -7.369) 11.774 33.672 ( 0.608 1.390 -1.579) 2.190 ======================= Grid point 248 (55/208) ======================= q-point: (-0.50 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( -3.253 -6.783 3.241) 8.191 3.006 ( 1.547 -1.315 -3.615) 4.146 3.214 ( 5.781 -0.278 3.698) 6.868 3.984 ( -9.024 14.694 -0.807) 17.263 4.261 ( -6.806 7.872 0.010) 10.406 5.347 ( -6.922 -5.876 -4.114) 9.969 6.450 ( -3.787 -8.137 -0.310) 8.981 9.903 ( 9.895 -4.524 -0.794) 10.909 10.401 ( -0.096 3.790 0.868) 3.890 26.601 ( -1.415 3.901 2.657) 4.928 27.862 ( 4.058 -7.675 -6.373) 10.770 33.677 ( -0.765 -0.175 0.790) 1.113 ======================= Grid point 249 (56/208) ======================= q-point: (-0.43 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( -10.243 -10.772 6.629) 16.276 3.021 ( -3.055 0.863 -3.076) 4.421 3.289 ( 4.494 -2.319 0.079) 5.058 3.948 ( -7.516 9.664 2.254) 12.449 4.245 ( -4.712 6.689 -2.703) 8.617 5.093 ( -15.239 -5.787 -2.542) 16.498 6.281 ( -6.529 -6.305 0.239) 9.080 10.054 ( 10.293 -1.551 -0.672) 10.431 10.455 ( 3.157 2.107 0.250) 3.804 26.609 ( -1.585 2.551 2.380) 3.832 27.827 ( 0.094 -7.110 -6.096) 9.366 33.642 ( -2.243 -1.533 5.165) 5.836 ======================= Grid point 250 (57/208) ======================= q-point: (-0.36 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -14.471 -10.381 7.140) 19.188 2.826 ( -18.921 -2.665 -0.859) 19.127 3.346 ( 5.393 -3.741 -5.333) 8.457 3.949 ( -2.412 6.835 2.453) 7.652 4.180 ( -9.302 2.215 0.192) 9.564 4.761 ( -17.142 -0.399 -0.377) 17.151 6.118 ( -6.595 -3.425 0.631) 7.458 10.202 ( 7.354 0.054 -0.294) 7.360 10.554 ( 6.810 0.099 -1.108) 6.900 26.593 ( -2.407 1.108 2.208) 3.449 27.720 ( -5.054 -5.684 -6.455) 9.976 33.577 ( -2.808 -2.193 10.688) 11.266 ======================= Grid point 258 (58/208) ======================= q-point: ( 0.21 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 1.845 13.369 4.057) 14.092 3.023 ( 1.836 5.017 -3.624) 6.456 3.229 ( -4.320 -0.359 -3.516) 5.581 4.035 ( 1.249 5.850 1.925) 6.284 4.352 ( 6.816 3.339 -0.147) 7.591 5.068 ( 10.379 11.252 -0.208) 15.309 6.208 ( 2.723 5.524 0.210) 6.162 10.035 ( -6.075 -9.729 -1.131) 11.525 10.469 ( -1.823 -1.897 -0.083) 2.632 26.636 ( 0.779 2.019 1.557) 2.666 27.724 ( -1.857 1.404 -6.768) 7.157 33.609 ( 0.101 3.466 4.049) 5.331 ======================= Grid point 259 (59/208) ======================= q-point: ( 0.29 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 3.767 9.402 1.289) 10.210 3.030 ( 0.382 -2.677 -4.216) 5.008 3.174 ( -2.978 -1.304 1.927) 3.779 4.125 ( -2.584 14.502 -1.731) 14.832 4.470 ( 2.437 3.953 0.776) 4.708 5.299 ( 7.175 3.967 -1.814) 8.397 6.319 ( 5.794 1.237 0.155) 5.927 9.831 ( -4.684 -10.689 -1.449) 11.760 10.443 ( -1.208 1.200 0.741) 1.857 26.662 ( -0.934 3.567 1.266) 3.899 27.697 ( 0.713 -4.004 -5.964) 7.219 33.647 ( 0.555 2.812 -1.064) 3.057 ======================= Grid point 260 (60/208) ======================= q-point: ( 0.36 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 4.060 5.890 -0.502) 7.171 3.029 ( 2.544 -3.938 1.224) 4.845 3.085 ( -3.187 -3.226 1.547) 4.791 4.222 ( -4.864 17.039 -3.913) 18.147 4.508 ( -3.616 5.519 1.813) 6.843 5.395 ( 2.633 -1.157 -3.678) 4.669 6.406 ( 5.108 -3.974 -0.160) 6.474 9.695 ( 0.698 -8.528 -1.291) 8.653 10.442 ( -1.260 2.477 1.263) 3.053 26.676 ( -2.241 4.793 1.303) 5.449 27.681 ( 4.078 -7.182 -4.678) 9.492 33.679 ( 0.404 1.731 -3.573) 3.990 ======================= Grid point 261 (61/208) ======================= q-point: (-0.57 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( -1.152 -0.637 1.276) 1.833 2.969 ( -0.150 -3.477 0.773) 3.565 3.113 ( 5.231 -0.175 2.063) 5.626 4.278 ( -7.483 14.008 -3.132) 16.188 4.459 ( -7.576 5.191 0.916) 9.230 5.377 ( -2.085 -3.133 -4.309) 5.721 6.402 ( 0.533 -6.310 -0.310) 6.340 9.699 ( 7.486 -4.905 -1.107) 9.018 10.445 ( -1.150 2.284 1.395) 2.913 26.679 ( -2.667 4.237 1.452) 5.213 27.696 ( 5.776 -7.225 -4.094) 10.116 33.690 ( -0.530 0.391 -3.122) 3.191 ======================= Grid point 262 (62/208) ======================= q-point: (-0.50 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -8.727 -6.199 4.466) 11.599 3.003 ( 3.506 0.856 -4.947) 6.123 3.203 ( 4.663 -0.938 3.478) 5.892 4.198 ( -11.954 4.198 0.050) 12.670 4.398 ( -5.507 5.822 -1.861) 8.228 5.263 ( -8.429 -1.410 -3.048) 9.073 6.317 ( -3.722 -4.116 0.063) 5.550 9.838 ( 11.765 -1.902 -1.161) 11.974 10.449 ( -0.134 1.051 0.996) 1.454 26.667 ( -2.418 2.052 1.511) 3.512 27.724 ( 4.159 -5.064 -4.894) 8.179 33.666 ( -1.930 -0.879 -0.251) 2.135 ======================= Grid point 273 (63/208) ======================= q-point: ( 0.29 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 1.196 7.568 2.804) 8.159 2.961 ( 0.341 -3.790 -0.661) 3.863 3.104 ( -3.177 -4.077 2.232) 5.630 4.402 ( 2.419 10.855 -2.394) 11.376 4.535 ( 4.762 2.628 -0.585) 5.471 5.352 ( 1.905 1.580 -3.896) 4.616 6.331 ( 0.269 0.254 -0.123) 0.389 9.647 ( -4.287 -7.108 -1.242) 8.393 10.467 ( 0.436 0.975 1.513) 1.852 26.727 ( 1.484 2.720 0.583) 3.153 27.608 ( -3.103 -4.263 -2.793) 5.967 33.689 ( 0.355 1.362 -4.038) 4.277 ======================= Grid point 274 (64/208) ======================= q-point: ( 0.36 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( -0.639 3.700 2.208) 4.356 2.923 ( 0.907 -4.306 4.430) 6.244 3.054 ( 0.824 -0.658 -1.237) 1.625 4.490 ( -3.387 8.207 -2.759) 9.297 4.584 ( -2.079 1.629 -0.217) 2.650 5.370 ( 0.177 -0.803 -4.643) 4.715 6.334 ( 1.330 -2.376 -0.291) 2.739 9.572 ( 1.984 -3.347 -1.166) 4.062 10.477 ( -0.500 0.922 1.736) 2.028 26.757 ( -1.490 2.611 0.089) 3.008 27.558 ( 2.494 -4.017 -1.505) 4.962 33.701 ( -0.168 0.487 -5.293) 5.318 ======================= Grid point 422 (65/208) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -0.000 -0.000 29.692) 29.692 1.308 ( -0.000 0.000 29.692) 29.692 1.588 ( 0.000 0.000 36.354) 36.354 3.829 ( 0.000 -0.000 -8.449) 8.449 3.829 ( -0.000 -0.000 -8.449) 8.449 4.389 ( 0.000 -0.000 -2.432) 2.432 6.503 ( 0.000 0.000 -1.243) 1.243 10.555 ( 0.000 -0.000 1.617) 1.617 10.555 ( 0.000 0.000 1.617) 1.617 26.595 ( 0.000 0.000 12.626) 12.626 26.595 ( 0.000 -0.000 12.626) 12.626 35.575 ( 0.000 -0.000 12.484) 12.484 ======================= Grid point 423 (66/208) ======================= q-point: ( 0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 3.348 1.933 26.204) 26.488 1.264 ( -0.598 -0.345 29.479) 29.487 2.163 ( 35.260 20.358 27.166) 48.946 3.759 ( -3.108 -1.794 -10.309) 10.916 3.913 ( 3.930 2.269 -6.695) 8.088 4.397 ( 1.089 0.628 -1.542) 1.989 6.290 ( -13.582 -7.841 5.866) 16.744 10.528 ( -2.330 -1.345 1.434) 3.049 10.645 ( 4.896 2.827 -3.124) 6.459 26.635 ( 1.557 0.899 11.978) 12.113 26.727 ( 10.722 6.190 4.946) 13.332 35.072 ( -33.340 -19.249 30.848) 49.333 ======================= Grid point 424 (67/208) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 9.993 5.770 18.229) 21.574 1.426 ( 11.626 6.712 16.911) 21.591 2.963 ( 30.361 17.529 16.308) 38.666 3.695 ( -0.311 -0.180 -8.160) 8.168 4.000 ( 3.355 1.937 -4.633) 6.039 4.457 ( 4.343 2.508 0.151) 5.018 6.041 ( -7.103 -4.101 6.532) 10.485 10.453 ( -4.075 -2.353 0.971) 4.805 10.698 ( -0.505 -0.292 -5.068) 5.101 26.658 ( 0.308 0.178 9.685) 9.691 26.981 ( 10.320 5.958 -3.346) 12.378 34.400 ( -23.012 -13.286 36.003) 44.747 ======================= Grid point 425 (68/208) ======================= q-point: ( 0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 14.463 8.350 6.978) 18.100 1.725 ( 13.587 7.844 8.096) 17.654 3.261 ( -2.707 -1.563 -6.385) 7.109 3.977 ( 21.787 12.579 7.267) 26.186 4.056 ( 1.363 0.787 -2.346) 2.825 4.605 ( 9.109 5.259 3.297) 11.023 5.967 ( 0.584 0.337 2.497) 2.586 10.349 ( -4.747 -2.741 0.427) 5.498 10.633 ( -4.856 -2.804 -4.624) 7.269 26.648 ( -1.107 -0.639 6.931) 7.048 27.189 ( 7.967 4.600 -8.807) 12.736 34.003 ( -12.625 -7.289 27.244) 30.899 ======================= Grid point 426 (69/208) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 14.734 8.507 -0.563) 17.023 2.027 ( 12.449 7.187 1.398) 14.443 3.133 ( -5.878 -3.394 -8.976) 11.254 4.056 ( -1.388 -0.801 0.052) 1.603 4.342 ( 8.236 4.755 5.601) 11.036 4.898 ( 15.070 8.701 4.488) 17.971 6.071 ( 8.477 4.894 0.108) 9.789 10.244 ( -4.233 -2.444 0.025) 4.888 10.492 ( -7.033 -4.060 -3.891) 9.005 26.614 ( -1.685 -0.973 4.985) 5.351 27.355 ( 6.643 3.835 -13.221) 15.285 33.784 ( -6.961 -4.019 17.009) 18.812 ======================= Grid point 427 (70/208) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 10.492 6.057 -3.486) 12.607 2.336 ( 13.246 7.648 -5.313) 16.192 3.041 ( -1.701 -0.982 -6.438) 6.731 3.996 ( -3.759 -2.170 2.408) 4.964 4.415 ( -0.573 -0.331 7.169) 7.199 5.193 ( 9.691 5.595 -1.864) 11.344 6.329 ( 12.634 7.294 0.266) 14.591 10.161 ( -2.877 -1.661 -0.122) 3.324 10.329 ( -6.728 -3.884 -2.953) 8.311 26.580 ( -1.049 -0.606 4.412) 4.575 27.499 ( 5.976 3.450 -16.174) 17.585 33.670 ( -3.064 -1.769 8.397) 9.112 ======================= Grid point 428 (71/208) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 8.870 5.121 -6.668) 12.222 2.614 ( 10.844 6.261 -8.157) 14.944 3.061 ( 3.221 1.860 -2.338) 4.393 3.893 ( -5.023 -2.900 4.464) 7.319 4.348 ( -4.814 -2.779 8.345) 10.027 5.346 ( 3.998 2.308 -6.507) 7.978 6.580 ( 7.934 4.581 0.054) 9.161 10.114 ( -1.228 -0.709 -0.069) 1.420 10.206 ( -3.506 -2.024 -1.873) 4.461 26.571 ( 0.276 0.159 4.820) 4.831 27.628 ( 5.124 2.958 -17.378) 18.358 33.639 ( 0.289 0.167 2.799) 2.819 ======================= Grid point 429 (72/208) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 7.592 4.383 -7.742) 11.695 2.822 ( 6.921 3.996 -8.836) 11.914 3.170 ( 5.687 3.283 0.523) 6.587 3.773 ( -5.254 -3.033 5.650) 8.290 4.217 ( -6.009 -3.469 7.829) 10.461 5.381 ( -1.113 -0.643 -7.520) 7.629 6.660 ( -1.097 -0.633 -0.387) 1.324 10.104 ( 0.338 0.195 0.036) 0.392 10.183 ( 1.570 0.907 -1.145) 2.144 26.590 ( 1.261 0.728 5.312) 5.508 27.727 ( 3.334 1.925 -17.180) 17.606 33.677 ( 2.842 1.641 1.273) 3.520 ======================= Grid point 431 (73/208) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 4.817 2.781 -5.481) 7.809 2.905 ( -0.505 -0.292 -5.976) 6.004 3.296 ( 5.032 2.905 -0.867) 5.874 3.660 ( -4.254 -2.456 4.550) 6.696 4.104 ( -3.206 -1.851 6.065) 7.106 5.285 ( -7.463 -4.309 -5.498) 10.222 6.547 ( -7.931 -4.579 -0.242) 9.161 10.128 ( 1.747 1.009 0.092) 2.019 10.270 ( 5.697 3.289 -1.218) 6.690 26.620 ( 1.157 0.668 5.282) 5.449 27.772 ( 0.353 0.204 -15.977) 15.982 33.759 ( 4.069 2.349 4.021) 6.184 ======================= Grid point 432 (74/208) ======================= q-point: (-0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( -11.098 -6.408 -1.944) 12.962 2.887 ( -2.192 -1.266 2.045) 3.254 3.405 ( 4.504 2.600 -4.269) 6.728 3.598 ( -0.813 -0.469 -1.017) 1.384 4.068 ( -0.831 -0.480 3.811) 3.930 5.033 ( -14.203 -8.200 -0.693) 16.415 6.340 ( -9.243 -5.336 0.032) 10.673 10.184 ( 3.023 1.745 0.125) 3.493 10.423 ( 7.180 4.146 -1.934) 8.514 26.635 ( 0.069 0.040 4.926) 4.926 27.737 ( -3.441 -1.986 -13.803) 14.364 33.856 ( 4.297 2.481 10.233) 11.373 ======================= Grid point 433 (75/208) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -18.449 -10.652 -0.318) 21.306 2.739 ( -10.399 -6.004 10.890) 16.210 3.477 ( 0.152 0.088 -2.786) 2.792 3.619 ( 2.122 1.225 -7.257) 7.660 4.005 ( -5.657 -3.266 0.722) 6.572 4.691 ( -13.333 -7.698 4.495) 16.039 6.153 ( -6.673 -3.852 0.690) 7.736 10.265 ( 4.018 2.320 0.255) 4.647 10.581 ( 6.253 3.610 -2.930) 7.793 26.622 ( -1.135 -0.656 5.048) 5.216 27.613 ( -7.292 -4.210 -10.563) 13.508 33.961 ( 5.173 2.987 18.682) 19.613 ======================= Grid point 434 (76/208) ======================= q-point: (-0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -22.101 -12.760 1.769) 25.581 2.433 ( -15.786 -9.114 16.894) 24.853 3.261 ( -20.826 -12.024 9.214) 25.753 3.672 ( 2.228 1.287 -9.920) 10.248 3.893 ( -1.144 -0.660 -4.850) 5.027 4.491 ( -4.756 -2.746 3.876) 6.722 6.048 ( -2.115 -1.221 2.858) 3.759 10.363 ( 4.378 2.528 0.575) 5.088 10.697 ( 3.536 2.041 -4.044) 5.747 26.590 ( -1.492 -0.861 6.358) 6.587 27.407 ( -10.624 -6.134 -6.451) 13.860 34.120 ( 9.484 5.476 28.253) 30.301 ======================= Grid point 435 (77/208) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -20.545 -11.862 8.952) 25.356 2.035 ( -18.354 -10.597 21.745) 30.364 2.644 ( -29.810 -17.211 20.290) 39.957 3.718 ( 1.881 1.086 -10.413) 10.637 3.911 ( 0.973 0.562 -6.454) 6.551 4.420 ( -1.964 -1.134 0.749) 2.388 6.077 ( 5.193 2.998 6.317) 8.710 10.459 ( 3.787 2.186 1.036) 4.494 10.731 ( -0.839 -0.485 -4.957) 5.050 26.563 ( -0.670 -0.387 8.775) 8.809 27.129 ( -13.459 -7.771 -1.604) 15.624 34.448 ( 20.461 11.813 36.322) 43.330 ======================= Grid point 436 (78/208) ======================= q-point: (-0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -3.575 -2.064 24.647) 24.991 1.620 ( -16.915 -9.766 26.510) 32.928 1.989 ( -25.635 -14.800 29.480) 41.776 3.765 ( 2.314 1.336 -9.772) 10.130 3.899 ( -2.156 -1.245 -7.336) 7.747 4.393 ( -0.509 -0.294 -1.495) 1.606 6.295 ( 12.918 7.458 5.760) 15.990 10.529 ( 2.215 1.279 1.451) 2.941 10.652 ( -5.678 -3.278 -3.202) 7.296 26.564 ( 0.760 0.439 11.304) 11.338 26.804 ( -13.875 -8.011 5.823) 17.047 35.080 ( 32.386 18.698 30.863) 48.487 ======================= Grid point 438 (79/208) ======================= q-point: ( 0.07 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 6.921 15.395 14.944) 22.544 1.644 ( -11.309 23.994 23.166) 35.218 2.642 ( 29.241 26.308 21.386) 44.771 3.714 ( -2.463 -2.237 -10.151) 10.683 3.951 ( 3.674 0.948 -5.878) 6.997 4.420 ( 2.186 1.725 -0.205) 2.792 6.104 ( -5.816 -7.938 7.121) 12.147 10.480 ( -2.155 -3.362 1.140) 4.153 10.708 ( -0.055 2.061 -4.964) 5.375 26.601 ( 3.808 -1.311 9.478) 10.298 26.986 ( 2.390 15.068 -0.295) 15.259 34.570 ( -16.073 -24.870 36.957) 47.357 ======================= Grid point 439 (80/208) ======================= q-point: ( 0.14 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 8.014 16.559 9.031) 20.493 1.785 ( -0.828 25.182 12.304) 28.039 3.231 ( 9.435 6.811 2.357) 11.873 3.768 ( 13.419 9.061 1.523) 16.263 4.027 ( 3.426 0.929 -3.670) 5.106 4.512 ( 6.184 3.026 1.748) 7.104 5.987 ( -2.509 -0.698 4.036) 4.803 10.394 ( -3.754 -3.558 0.623) 5.210 10.676 ( -3.326 -2.298 -4.731) 6.223 26.638 ( 1.551 -0.984 7.186) 7.417 27.165 ( 3.249 10.776 -5.932) 12.723 34.137 ( -12.926 -11.652 30.967) 35.522 ======================= Grid point 440 (81/208) ======================= q-point: ( 0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 8.068 12.585 6.840) 16.439 2.079 ( 4.357 24.977 0.367) 25.357 3.195 ( -5.741 -4.480 -9.015) 11.589 4.063 ( 0.763 0.060 -0.884) 1.169 4.204 ( 15.032 8.807 5.925) 18.402 4.726 ( 13.686 7.253 4.671) 16.178 6.008 ( 3.512 3.683 0.884) 5.165 10.286 ( -4.329 -3.844 0.003) 5.790 10.562 ( -5.648 -4.024 -3.891) 7.952 26.635 ( -0.984 -0.160 5.074) 5.171 27.313 ( 3.808 7.067 -10.550) 13.257 33.872 ( -8.586 -5.537 20.964) 23.321 ======================= Grid point 441 (82/208) ======================= q-point: ( 0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 9.026 8.470 2.314) 12.592 2.395 ( 4.116 23.001 -5.523) 24.010 3.066 ( -3.573 -3.217 -8.084) 9.406 4.035 ( -2.901 -1.260 1.992) 3.737 4.401 ( 3.747 1.801 4.847) 6.386 5.058 ( 13.181 7.156 1.394) 15.063 6.183 ( 10.784 5.732 0.158) 12.213 10.170 ( -3.610 -5.815 -0.771) 6.888 10.423 ( -6.348 -2.049 -2.535) 7.136 26.610 ( -1.989 0.782 4.014) 4.548 27.442 ( 4.604 4.393 -13.921) 15.306 33.716 ( -4.972 -2.826 11.465) 12.813 ======================= Grid point 442 (83/208) ======================= q-point: ( 0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 9.122 5.056 -1.998) 10.619 2.669 ( 2.887 19.837 -8.284) 21.690 3.029 ( 1.367 -0.168 -4.480) 4.687 3.948 ( -4.824 -2.331 4.266) 6.849 4.417 ( -2.942 1.039 6.204) 6.944 5.278 ( 6.797 2.882 -4.585) 8.691 6.442 ( 11.974 3.575 0.278) 12.499 10.052 ( -1.148 -8.830 -1.375) 9.010 10.322 ( -5.506 2.745 -0.904) 6.218 26.592 ( -1.453 1.726 4.124) 4.701 27.560 ( 5.239 2.339 -15.628) 16.648 33.641 ( -1.390 -1.263 4.175) 4.578 ======================= Grid point 443 (84/208) ======================= q-point: ( 0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 8.848 2.398 -5.218) 10.548 2.879 ( 1.110 14.566 -8.345) 16.824 3.102 ( 5.437 2.433 -0.660) 5.993 3.837 ( -5.371 -1.603 5.138) 7.604 4.337 ( -7.502 1.855 6.685) 10.218 5.364 ( 2.114 -0.592 -7.372) 7.692 6.610 ( 5.414 -1.567 -0.246) 5.641 9.977 ( 3.326 -9.002 -1.278) 9.681 10.287 ( -3.823 6.070 0.063) 7.174 26.597 ( -0.324 2.323 4.715) 5.266 27.664 ( 4.969 0.447 -15.903) 16.668 33.640 ( 1.973 -0.211 0.443) 2.033 ======================= Grid point 444 (85/208) ======================= q-point: (-0.50 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 8.084 -0.079 -6.325) 10.265 2.972 ( -2.060 4.862 -4.940) 7.231 3.242 ( 5.997 4.067 0.672) 7.277 3.746 ( -5.396 2.632 3.366) 6.883 4.217 ( -8.440 2.983 5.916) 10.730 5.336 ( -3.134 -3.767 -6.882) 8.449 6.590 ( -2.892 -6.029 -0.378) 6.697 9.994 ( 7.429 -6.572 -1.039) 9.973 10.308 ( -1.260 6.908 0.213) 7.025 26.621 ( 0.288 2.218 4.971) 5.451 27.732 ( 3.250 -1.547 -15.285) 15.703 33.697 ( 4.323 0.236 1.033) 4.451 ======================= Grid point 445 (86/208) ======================= q-point: (-0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( -0.076 -6.459 -1.279) 6.585 2.932 ( -2.047 -0.193 -3.734) 4.263 3.344 ( 2.270 0.098 0.070) 2.273 3.712 ( -5.051 9.085 -0.733) 10.421 4.134 ( -4.898 3.989 4.285) 7.633 5.171 ( -10.113 -6.731 -3.452) 12.629 6.424 ( -7.470 -7.211 -0.051) 10.383 10.085 ( 8.038 -3.118 -0.802) 8.659 10.381 ( 2.611 5.425 -0.502) 6.041 26.643 ( -0.106 1.451 4.676) 4.897 27.737 ( 0.127 -3.614 -13.986) 14.445 33.784 ( 5.313 0.043 5.618) 7.733 ======================= Grid point 446 (87/208) ======================= q-point: (-0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -11.589 -12.669 2.926) 17.417 2.879 ( -7.966 -0.853 1.865) 8.226 3.341 ( 3.681 -7.011 -4.862) 9.292 3.752 ( -3.598 12.307 -3.318) 13.245 4.103 ( -4.714 3.704 2.275) 6.413 4.869 ( -15.419 -7.295 2.056) 17.181 6.227 ( -7.291 -5.656 0.268) 9.231 10.194 ( 6.325 -0.039 -0.331) 6.334 10.499 ( 5.962 2.693 -1.877) 6.806 26.642 ( -1.115 0.587 4.404) 4.581 27.660 ( -3.766 -5.458 -11.827) 13.559 33.878 ( 5.847 -0.341 13.039) 14.294 ======================= Grid point 447 (88/208) ======================= q-point: (-0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -17.730 -12.777 3.380) 22.114 2.603 ( -16.891 -9.660 9.693) 21.739 3.344 ( 2.416 -7.265 -5.631) 9.504 3.781 ( -8.032 9.658 -1.417) 12.641 4.000 ( -9.332 2.733 -1.254) 9.804 4.582 ( -9.764 -2.796 4.796) 11.232 6.078 ( -4.316 -3.503 1.373) 5.725 10.300 ( 5.300 1.232 0.182) 5.444 10.623 ( 6.132 0.480 -3.292) 6.977 26.620 ( -1.864 0.432 5.017) 5.370 27.501 ( -7.626 -6.685 -8.702) 13.363 33.990 ( 8.165 -0.162 22.047) 23.511 ======================= Grid point 448 (89/208) ======================= q-point: (-0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -21.633 -9.657 5.439) 24.307 2.148 ( -18.042 -19.354 16.041) 30.942 3.138 ( -24.643 1.432 10.380) 26.778 3.696 ( -2.698 1.248 -6.153) 6.833 3.952 ( -2.312 4.667 -5.474) 7.556 4.467 ( -4.032 0.487 2.290) 4.663 6.022 ( 1.202 -1.515 4.083) 4.518 10.399 ( 4.851 0.922 0.680) 4.985 10.705 ( 3.273 -0.943 -4.505) 5.648 26.596 ( -1.720 1.570 6.897) 7.280 27.270 ( -11.129 -6.961 -4.880) 14.004 34.187 ( 15.469 0.689 31.368) 34.981 ======================= Grid point 453 (90/208) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 1.564 18.570 7.201) 19.979 2.338 ( -1.550 28.113 4.543) 28.520 3.247 ( -5.122 -2.881 -7.910) 9.854 3.969 ( 13.326 5.014 2.182) 14.405 4.074 ( 8.274 6.658 0.899) 10.658 4.595 ( 8.419 6.310 3.799) 11.186 6.020 ( -0.163 3.886 1.598) 4.205 10.310 ( -3.304 -4.974 0.030) 5.971 10.608 ( -4.417 -4.257 -3.592) 7.108 26.635 ( 1.186 0.592 4.748) 4.930 27.373 ( -0.655 9.685 -8.304) 12.775 33.955 ( -7.738 -6.903 22.783) 25.032 ======================= Grid point 454 (91/208) ======================= q-point: ( 0.21 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 2.376 14.303 6.438) 15.864 2.609 ( 0.719 25.766 -3.061) 25.957 3.104 ( -5.375 -4.022 -9.277) 11.451 4.060 ( 0.126 -0.099 1.202) 1.213 4.315 ( 8.519 2.830 2.683) 9.369 4.893 ( 14.523 9.005 3.120) 17.371 6.103 ( 4.564 5.477 0.393) 7.141 10.179 ( -4.932 -7.268 -1.121) 8.855 10.493 ( -4.337 -2.440 -1.959) 5.348 26.647 ( -0.672 1.247 3.264) 3.558 27.447 ( 0.464 6.035 -10.904) 12.472 33.782 ( -6.245 -3.773 13.363) 15.225 ======================= Grid point 455 (92/208) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 3.536 10.693 3.330) 11.745 2.848 ( 0.741 18.820 -5.771) 19.699 3.021 ( -1.467 0.365 -6.834) 6.999 4.020 ( -4.394 0.642 3.926) 5.928 4.433 ( 3.206 1.708 2.101) 4.196 5.174 ( 9.340 4.353 -2.006) 10.498 6.279 ( 9.758 3.605 0.403) 10.411 10.005 ( -4.476 -10.190 -1.981) 11.305 10.422 ( -3.455 1.568 -0.211) 3.800 26.643 ( -1.650 2.349 2.864) 4.054 27.515 ( 2.400 2.672 -12.061) 12.585 33.666 ( -3.572 -2.350 4.941) 6.534 ======================= Grid point 456 (93/208) ======================= q-point: ( 0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 4.151 7.541 -0.108) 8.609 2.996 ( 2.705 6.314 -3.320) 7.629 3.062 ( 0.308 7.359 -4.471) 8.616 3.947 ( -6.171 4.185 3.545) 8.256 4.462 ( -2.799 3.329 3.188) 5.392 5.305 ( 4.048 -0.107 -6.268) 7.463 6.463 ( 8.942 -1.408 0.005) 9.052 9.853 ( -0.476 -10.473 -1.963) 10.665 10.399 ( -2.889 4.330 0.889) 5.280 26.643 ( -1.494 3.221 3.258) 4.818 27.583 ( 4.003 -0.149 -12.033) 12.682 33.614 ( -0.173 -1.531 -0.837) 1.754 ======================= Grid point 457 (94/208) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 4.347 4.483 -2.980) 6.919 3.051 ( -2.713 1.520 -1.764) 3.576 3.163 ( 6.524 2.628 1.435) 7.178 3.911 ( -6.269 10.545 0.004) 12.267 4.406 ( -7.869 4.450 3.699) 9.768 5.324 ( 0.177 -3.222 -7.497) 8.162 6.527 ( 2.710 -6.227 -0.439) 6.805 9.802 ( 5.593 -8.191 -1.700) 10.063 10.403 ( -2.269 5.194 1.336) 5.823 26.655 ( -0.955 3.280 3.702) 5.038 27.643 ( 4.219 -2.427 -11.631) 12.609 33.627 ( 2.983 -1.151 -2.626) 4.137 ======================= Grid point 459 (95/208) ======================= q-point: (-0.50 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 2.501 -0.190 -2.620) 3.627 2.961 ( -4.159 -3.982 -0.738) 5.805 3.291 ( 4.924 0.362 3.339) 5.961 3.930 ( -6.481 13.999 -3.234) 15.762 4.300 ( -8.637 4.459 3.118) 10.208 5.244 ( -5.062 -4.848 -5.649) 9.002 6.445 ( -3.441 -7.767 -0.168) 8.497 9.877 ( 10.226 -4.991 -1.663) 11.500 10.422 ( -0.973 4.340 1.082) 4.578 26.670 ( -0.811 2.414 3.666) 4.464 27.671 ( 2.583 -4.232 -11.371) 12.405 33.685 ( 4.970 -1.343 -0.087) 5.149 ======================= Grid point 460 (96/208) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( -8.156 -9.525 4.483) 13.317 2.926 ( 1.199 0.035 -5.377) 5.509 3.286 ( -3.129 -5.452 -0.105) 6.287 3.952 ( -5.628 11.917 -2.549) 13.423 4.230 ( -4.920 5.171 1.858) 7.376 5.053 ( -11.758 -3.780 -1.248) 12.413 6.286 ( -6.220 -6.004 0.234) 8.649 10.031 ( 11.007 -2.165 -1.573) 11.328 10.458 ( 1.528 2.215 0.050) 2.692 26.671 ( -1.175 1.145 3.331) 3.713 27.641 ( -0.593 -5.523 -11.055) 12.372 33.763 ( 5.795 -1.986 5.929) 8.525 ======================= Grid point 461 (97/208) ======================= q-point: (-0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -13.314 -10.762 6.323) 18.250 2.813 ( -15.358 -6.800 0.549) 16.805 3.192 ( 4.225 -6.650 -8.605) 11.667 3.978 ( -3.598 8.759 -1.268) 9.553 4.197 ( -6.733 5.359 1.993) 8.834 4.792 ( -15.338 0.648 3.384) 15.720 6.131 ( -5.956 -3.587 0.527) 6.973 10.190 ( 8.496 -0.373 -0.905) 8.552 10.522 ( 4.758 -0.275 -1.738) 5.073 26.654 ( -1.496 0.364 3.460) 3.787 27.539 ( -4.431 -6.064 -10.122) 12.603 33.846 ( 6.734 -2.654 13.987) 15.749 ======================= Grid point 469 (98/208) ======================= q-point: ( 0.21 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( -1.140 13.393 5.785) 14.633 2.928 ( 0.500 1.606 -5.058) 5.330 3.140 ( -3.792 10.711 -4.387) 12.180 4.079 ( 1.638 2.757 1.443) 3.516 4.344 ( 7.612 0.726 -0.189) 7.649 5.061 ( 9.316 7.538 -0.515) 11.995 6.215 ( 2.647 5.589 0.444) 6.200 10.001 ( -6.672 -10.116 -2.009) 12.283 10.470 ( -1.202 -0.131 0.149) 1.219 26.678 ( 0.189 1.643 2.302) 2.835 27.543 ( -2.151 3.472 -9.852) 10.665 33.714 ( -4.966 -3.234 5.533) 8.108 ======================= Grid point 470 (99/208) ======================= q-point: ( 0.29 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 0.174 10.699 3.903) 11.390 2.946 ( 2.981 -0.832 -3.533) 4.697 3.183 ( -3.020 6.192 -1.053) 6.970 4.115 ( -3.829 9.656 0.768) 10.416 4.471 ( 4.999 1.985 -0.551) 5.407 5.230 ( 5.120 1.373 -4.751) 7.118 6.323 ( 5.555 0.967 0.255) 5.645 9.792 ( -4.696 -10.571 -2.212) 11.776 10.466 ( -0.912 2.500 1.424) 3.018 26.695 ( -0.623 2.672 1.754) 3.256 27.544 ( 0.201 0.287 -8.214) 8.222 33.619 ( -2.589 -2.389 -1.592) 3.866 ======================= Grid point 471 (100/208) ======================= q-point: ( 0.36 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( 0.404 8.289 1.533) 8.440 3.028 ( 5.967 0.466 -0.371) 5.996 3.142 ( -3.464 -2.164 2.678) 4.884 4.152 ( -5.942 14.791 -2.271) 16.101 4.533 ( -1.378 3.278 0.559) 3.600 5.278 ( 1.605 -2.336 -7.368) 7.894 6.400 ( 4.744 -4.255 -0.328) 6.381 9.660 ( 0.916 -8.395 -1.996) 8.677 10.478 ( -1.326 3.396 2.118) 4.216 26.709 ( -1.162 3.191 1.704) 3.799 27.558 ( 2.454 -2.089 -6.665) 7.404 33.581 ( 0.532 -1.747 -5.597) 5.887 ======================= Grid point 472 (101/208) ======================= q-point: (-0.57 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( -0.432 4.364 -0.155) 4.388 2.996 ( -5.011 -5.297 1.293) 7.406 3.183 ( 7.565 0.117 4.582) 8.845 4.193 ( -6.896 14.555 -4.300) 16.670 4.481 ( -7.432 2.161 0.863) 7.788 5.255 ( -1.026 -2.939 -7.216) 7.858 6.395 ( 0.755 -6.096 -0.365) 6.154 9.667 ( 7.558 -5.052 -1.920) 9.292 10.483 ( -1.696 2.775 2.166) 3.908 26.716 ( -1.485 2.483 1.861) 3.440 27.580 ( 3.014 -3.378 -6.567) 7.976 33.598 ( 3.178 -1.537 -5.403) 6.454 ======================= Grid point 473 (102/208) ======================= q-point: (-0.50 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -6.540 -5.283 3.768) 9.213 2.908 ( -0.212 0.022 -3.568) 3.575 3.267 ( 1.621 -2.700 2.639) 4.109 4.169 ( -8.558 6.006 -2.801) 10.824 4.374 ( -6.296 3.971 -0.181) 7.446 5.184 ( -5.489 -0.176 -4.433) 7.058 6.319 ( -3.330 -3.818 0.167) 5.069 9.803 ( 11.814 -2.260 -2.075) 12.206 10.476 ( -1.244 1.101 1.510) 2.245 26.705 ( -1.655 0.861 2.000) 2.735 27.584 ( 1.324 -3.798 -7.991) 8.946 33.651 ( 4.636 -1.917 -1.253) 5.170 ======================= Grid point 484 (103/208) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 0.478 7.667 3.979) 8.651 2.942 ( 2.953 1.123 -0.858) 3.274 3.174 ( -4.221 -5.183 4.213) 7.901 4.342 ( 1.816 9.926 -3.129) 10.565 4.512 ( 5.294 2.519 -1.491) 6.049 5.236 ( 1.070 -0.385 -7.033) 7.125 6.328 ( 0.097 -0.169 -0.207) 0.284 9.612 ( -4.283 -6.898 -2.037) 8.371 10.509 ( 0.727 1.613 2.434) 3.009 26.741 ( 0.758 1.712 0.617) 1.971 27.533 ( -1.524 -1.030 -4.117) 4.509 33.575 ( -1.813 -1.902 -6.636) 7.137 ======================= Grid point 485 (104/208) ======================= q-point: ( 0.36 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -2.265 6.156 3.397) 7.387 3.014 ( -0.315 -3.050 -0.049) 3.066 3.060 ( 2.933 -2.519 6.068) 7.195 4.420 ( -4.167 9.412 -3.708) 10.941 4.568 ( -1.072 -0.110 -1.317) 1.702 5.233 ( 0.462 -1.474 -8.253) 8.396 6.326 ( 1.326 -2.406 -0.475) 2.788 9.539 ( 1.988 -3.297 -1.933) 4.308 10.525 ( -0.653 1.222 2.775) 3.102 26.758 ( -0.738 1.381 -0.012) 1.566 27.517 ( 1.099 -1.476 -2.276) 2.927 33.552 ( 0.730 -0.938 -8.597) 8.679 ======================= Grid point 633 (105/208) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 0.000 -0.000 26.688) 26.688 1.894 ( 0.000 0.000 26.688) 26.688 2.303 ( -0.000 0.000 32.191) 32.191 3.612 ( -0.000 -0.000 -12.352) 12.352 3.612 ( 0.000 -0.000 -12.352) 12.352 4.299 ( -0.000 0.000 -6.467) 6.467 6.476 ( 0.000 -0.000 -1.215) 1.215 10.589 ( -0.000 0.000 1.536) 1.536 10.589 ( 0.000 -0.000 1.536) 1.536 26.865 ( 0.000 0.000 12.549) 12.549 26.865 ( 0.000 -0.000 12.549) 12.549 35.842 ( 0.000 -0.000 12.404) 12.404 ======================= Grid point 634 (106/208) ======================= q-point: ( 0.07 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -1.123 -0.648 25.720) 25.753 1.875 ( -3.987 -2.302 28.645) 29.012 2.696 ( 26.050 15.040 23.258) 38.023 3.521 ( -2.849 -1.645 -12.141) 12.579 3.731 ( 5.633 3.252 -10.833) 12.636 4.324 ( 2.401 1.386 -5.678) 6.319 6.360 ( -8.771 -5.064 1.653) 10.261 10.558 ( -2.630 -1.518 1.382) 3.337 10.614 ( 1.394 0.805 -0.403) 1.660 26.884 ( -0.187 -0.108 11.220) 11.222 26.892 ( 3.485 2.012 9.495) 10.313 35.572 ( -20.879 -12.055 18.712) 30.519 ======================= Grid point 635 (107/208) ======================= q-point: ( 0.14 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 4.466 2.578 20.934) 21.560 1.836 ( 0.985 0.569 24.096) 24.123 3.144 ( 4.813 2.779 -2.275) 6.006 3.628 ( 18.145 10.476 4.835) 21.503 3.861 ( 5.438 3.139 -8.689) 10.720 4.427 ( 7.051 4.071 -3.094) 8.710 6.150 ( -8.198 -4.733 3.984) 10.270 10.474 ( -4.538 -2.620 0.997) 5.334 10.620 ( -1.304 -0.753 -2.570) 2.979 26.855 ( -2.222 -1.283 8.723) 9.092 26.986 ( 3.996 2.307 3.047) 5.530 35.030 ( -23.929 -13.815 24.475) 36.912 ======================= Grid point 636 (108/208) ======================= q-point: ( 0.21 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 5.826 3.364 15.659) 17.043 1.964 ( 6.732 3.887 14.236) 16.220 3.069 ( -6.357 -3.670 -11.123) 13.327 3.968 ( 3.705 2.139 -6.065) 7.422 4.121 ( 18.597 10.737 5.384) 22.138 4.667 ( 13.804 7.970 2.611) 16.152 6.023 ( -2.172 -1.254 2.710) 3.692 10.360 ( -5.172 -2.986 0.557) 5.998 10.551 ( -4.560 -2.633 -3.071) 6.096 26.790 ( -3.187 -1.840 6.347) 7.336 27.063 ( 2.742 1.583 -3.282) 4.561 34.528 ( -19.538 -11.280 22.193) 31.647 ======================= Grid point 637 (109/208) ======================= q-point: ( 0.29 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 8.285 4.784 7.171) 11.956 2.121 ( 6.689 3.862 7.401) 10.697 2.943 ( -3.720 -2.148 -8.980) 9.955 4.024 ( 1.053 0.608 -3.177) 3.402 4.422 ( 8.645 4.991 1.910) 10.163 4.979 ( 10.784 6.226 3.223) 12.863 6.083 ( 7.732 4.464 0.955) 8.979 10.247 ( -4.469 -2.580 0.237) 5.166 10.422 ( -6.343 -3.662 -2.643) 7.786 26.721 ( -2.574 -1.486 5.061) 5.869 27.121 ( 2.525 1.458 -8.736) 9.210 34.135 ( -14.671 -8.470 15.914) 23.243 ======================= Grid point 638 (110/208) ======================= q-point: ( 0.36 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 5.969 3.446 1.228) 7.001 2.282 ( 8.669 5.005 0.155) 10.011 2.923 ( 2.209 1.275 -4.535) 5.203 4.018 ( -1.405 -0.811 -0.248) 1.642 4.545 ( 2.107 1.216 4.942) 5.508 5.128 ( 3.233 1.867 -3.937) 5.426 6.337 ( 12.492 7.212 0.422) 14.430 10.161 ( -2.915 -1.683 0.103) 3.368 10.277 ( -5.841 -3.373 -1.843) 6.992 26.681 ( -0.901 -0.520 4.943) 5.051 27.187 ( 3.329 1.922 -12.976) 13.534 33.857 ( -9.473 -5.469 9.044) 14.193 ======================= Grid point 639 (111/208) ======================= q-point: ( 0.43 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 5.884 3.397 -3.767) 7.769 2.474 ( 7.954 4.592 -5.043) 10.478 3.031 ( 6.573 3.795 -0.327) 7.597 3.966 ( -3.048 -1.760 2.473) 4.302 4.520 ( -4.071 -2.351 8.032) 9.307 5.177 ( 1.540 0.889 -9.509) 9.674 6.579 ( 7.449 4.301 -0.168) 8.603 10.114 ( -1.185 -0.684 0.079) 1.370 10.173 ( -2.822 -1.629 -1.152) 3.456 26.679 ( 0.684 0.395 5.286) 5.345 27.271 ( 3.904 2.254 -15.839) 16.468 33.708 ( -3.367 -1.944 3.620) 5.312 ======================= Grid point 640 (112/208) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 6.651 3.840 -7.007) 10.396 2.640 ( 6.290 3.632 -8.208) 10.960 3.186 ( 5.838 3.371 0.903) 6.801 3.883 ( -4.164 -2.404 4.663) 6.698 4.387 ( -6.661 -3.846 8.406) 11.394 5.199 ( 0.067 0.039 -9.743) 9.744 6.653 ( -1.019 -0.588 -0.237) 1.200 10.105 ( 0.348 0.201 0.043) 0.405 10.159 ( 1.571 0.907 -1.097) 2.120 26.704 ( 1.249 0.721 5.292) 5.485 27.357 ( 3.324 1.919 -17.319) 17.739 33.703 ( 2.867 1.655 1.166) 3.510 ======================= Grid point 642 (113/208) ======================= q-point: (-0.43 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 6.891 3.978 -8.026) 11.301 2.748 ( 2.472 1.427 -8.611) 9.072 3.260 ( 0.384 0.222 -2.546) 2.584 3.775 ( -5.205 -3.005 5.906) 8.427 4.256 ( -4.098 -2.366 8.317) 9.569 5.165 ( -3.302 -1.906 -6.009) 7.116 6.546 ( -7.674 -4.431 0.154) 8.862 10.129 ( 1.719 0.992 -0.045) 1.985 10.238 ( 5.064 2.924 -1.768) 6.109 26.728 ( 0.733 0.423 4.784) 4.858 27.415 ( 1.589 0.917 -17.255) 17.353 33.829 ( 7.729 4.462 2.463) 9.258 ======================= Grid point 643 (114/208) ======================= q-point: (-0.36 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -7.668 -4.427 -4.610) 9.982 2.840 ( 4.628 2.672 -6.002) 8.036 3.254 ( 0.959 0.554 -9.338) 9.404 3.647 ( -5.805 -3.352 5.129) 8.441 4.190 ( -2.659 -1.535 7.422) 8.032 5.036 ( -8.013 -4.626 0.622) 9.273 6.340 ( -9.328 -5.385 0.027) 10.771 10.184 ( 3.062 1.768 -0.092) 3.537 10.374 ( 6.338 3.659 -2.709) 7.804 26.735 ( -0.079 -0.045 4.374) 4.375 27.425 ( -0.728 -0.420 -15.280) 15.303 34.043 ( 10.645 6.146 7.211) 14.251 ======================= Grid point 644 (115/208) ======================= q-point: (-0.29 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( -15.788 -9.115 -0.021) 18.230 2.883 ( -1.637 -0.945 1.457) 2.387 3.322 ( 4.021 2.321 -11.512) 12.413 3.525 ( -4.213 -2.433 -0.334) 4.876 4.077 ( -8.169 -4.717 5.724) 11.034 4.813 ( -10.581 -6.109 6.611) 13.892 6.159 ( -5.756 -3.323 -0.064) 6.647 10.268 ( 4.243 2.450 0.047) 4.900 10.513 ( 5.498 3.174 -3.463) 7.231 26.730 ( -0.233 -0.134 4.956) 4.963 27.381 ( -3.099 -1.789 -11.186) 11.744 34.311 ( 12.816 7.399 14.110) 20.447 ======================= Grid point 645 (116/208) ======================= q-point: (-0.21 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -16.143 -9.320 6.621) 19.781 2.750 ( -9.657 -5.576 12.340) 16.632 3.361 ( -3.795 -2.191 -3.025) 5.325 3.469 ( -0.770 -0.445 -8.541) 8.587 3.832 ( -10.160 -5.866 1.995) 11.900 4.589 ( -8.560 -4.942 5.046) 11.098 6.095 ( 0.364 0.210 1.627) 1.681 10.374 ( 4.795 2.768 0.428) 5.553 10.614 ( 3.099 1.789 -3.726) 5.166 26.732 ( 0.611 0.353 6.914) 6.950 27.284 ( -5.342 -3.084 -5.293) 8.128 34.642 ( 16.370 9.451 20.955) 28.221 ======================= Grid point 646 (117/208) ======================= q-point: (-0.14 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -9.128 -5.270 17.390) 20.335 2.471 ( -13.849 -7.996 19.629) 25.318 3.049 ( -20.375 -11.763 16.863) 28.946 3.478 ( 1.317 0.760 -12.424) 12.517 3.736 ( -0.398 -0.230 -9.148) 9.160 4.422 ( -5.962 -3.442 -0.952) 6.950 6.177 ( 6.537 3.774 3.403) 8.280 10.480 ( 4.247 2.452 0.941) 4.993 10.649 ( -0.088 -0.051 -2.981) 2.983 26.761 ( 1.876 1.083 9.669) 9.909 27.139 ( -7.193 -4.153 1.688) 8.476 35.076 ( 21.425 12.370 23.931) 34.420 ======================= Grid point 647 (118/208) ======================= q-point: (-0.07 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 4.957 2.862 26.761) 27.367 2.150 ( -13.303 -7.681 24.190) 28.656 2.578 ( -18.582 -10.728 26.512) 34.107 3.526 ( 2.919 1.685 -13.085) 13.512 3.706 ( -2.967 -1.713 -11.057) 11.575 4.324 ( -2.461 -1.421 -5.292) 6.007 6.363 ( 8.344 4.817 1.568) 9.762 10.560 ( 2.513 1.451 1.371) 3.209 10.619 ( -2.023 -1.168 -0.509) 2.391 26.813 ( 2.493 1.439 11.938) 12.280 26.971 ( -6.798 -3.925 8.754) 11.757 35.579 ( 20.006 11.550 18.619) 29.670 ======================= Grid point 649 (119/208) ======================= q-point: ( 0.07 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 4.081 2.352 21.807) 22.310 2.139 ( -13.111 18.009 23.654) 32.492 3.026 ( 16.367 15.340 12.637) 25.747 3.511 ( 4.235 2.428 -7.032) 8.560 3.784 ( 5.447 1.373 -9.973) 11.446 4.387 ( 2.967 5.077 -3.191) 6.690 6.212 ( -5.510 -8.041 3.564) 10.378 10.504 ( -2.414 -3.809 1.087) 4.639 10.634 ( -0.725 0.595 -2.324) 2.506 26.806 ( 1.941 -3.619 9.756) 10.585 27.041 ( -1.161 8.374 4.401) 9.531 35.195 ( -14.699 -22.681 23.579) 35.867 ======================= Grid point 650 (120/208) ======================= q-point: ( 0.14 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 5.861 7.931 14.255) 17.334 2.136 ( -8.285 18.699 19.252) 28.088 3.128 ( -4.705 -3.436 -10.196) 11.743 3.881 ( 15.873 7.596 1.357) 17.649 3.913 ( 11.794 7.631 -1.456) 14.123 4.542 ( 8.632 7.158 0.969) 11.256 6.064 ( -4.312 -3.061 3.218) 6.190 10.407 ( -4.142 -4.109 0.604) 5.865 10.593 ( -3.187 -2.091 -3.089) 4.906 26.788 ( -0.020 -3.567 6.878) 7.748 27.096 ( -1.238 6.709 -1.058) 6.904 34.712 ( -17.180 -16.782 23.426) 33.549 ======================= Grid point 651 (121/208) ======================= q-point: ( 0.21 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 5.857 10.170 7.778) 14.079 2.216 ( -3.984 18.000 11.923) 21.955 2.987 ( -5.140 -4.340 -10.518) 12.486 3.999 ( 3.640 1.250 -5.173) 6.447 4.296 ( 12.185 6.453 2.720) 14.054 4.827 ( 13.922 7.606 4.728) 16.554 6.033 ( 2.011 2.462 1.423) 3.483 10.286 ( -4.652 -4.853 -0.059) 6.723 10.493 ( -5.126 -2.736 -2.575) 6.355 26.741 ( -1.670 -2.267 4.816) 5.579 27.136 ( -0.600 5.033 -6.124) 7.950 34.290 ( -14.953 -12.174 18.224) 26.532 ======================= Grid point 652 (122/208) ======================= q-point: ( 0.29 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 4.588 8.718 4.899) 11.003 2.349 ( -1.287 17.948 2.122) 18.119 2.907 ( -0.250 -1.322 -6.850) 6.981 4.039 ( -0.396 1.082 -1.688) 2.044 4.484 ( 6.246 1.201 2.826) 6.960 5.069 ( 6.826 3.070 -0.166) 7.486 6.192 ( 10.703 5.823 0.673) 12.203 10.152 ( -3.611 -7.465 -0.825) 8.333 10.382 ( -5.760 0.308 -1.257) 5.904 26.697 ( -1.514 -0.627 4.048) 4.367 27.183 ( 0.731 4.474 -10.185) 11.149 33.960 ( -10.987 -9.170 11.294) 18.231 ======================= Grid point 653 (123/208) ======================= q-point: ( 0.36 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 3.003 6.456 1.929) 7.377 2.523 ( 0.627 17.345 -5.387) 18.173 2.957 ( 5.314 2.109 -2.131) 6.101 4.012 ( -3.234 0.130 1.675) 3.645 4.542 ( 0.272 -1.021 5.672) 5.769 5.152 ( 2.105 0.502 -7.190) 7.508 6.447 ( 11.468 3.337 0.151) 11.945 10.024 ( -0.666 -9.930 -1.153) 10.019 10.312 ( -5.298 4.739 -0.100) 7.109 26.682 ( -0.308 0.713 4.213) 4.284 27.252 ( 2.061 4.326 -13.050) 13.902 33.739 ( -5.353 -6.466 4.919) 9.729 ======================= Grid point 654 (124/208) ======================= q-point: ( 0.43 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 3.640 4.405 -2.466) 6.224 2.700 ( 0.522 15.552 -8.370) 17.669 3.104 ( 7.465 3.470 0.836) 8.274 3.939 ( -4.574 -0.877 4.272) 6.319 4.478 ( -5.828 -1.213 6.913) 9.123 5.180 ( 1.432 -0.796 -10.127) 10.259 6.604 ( 5.157 -1.758 -0.312) 5.457 9.951 ( 3.917 -9.730 -1.134) 10.550 10.291 ( -4.227 7.456 0.349) 8.578 26.697 ( 0.669 1.286 4.494) 4.723 27.333 ( 2.473 3.619 -14.842) 15.475 33.654 ( 1.376 -3.546 0.844) 3.897 ======================= Grid point 655 (125/208) ======================= q-point: (-0.50 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 5.497 1.986 -5.786) 8.224 2.831 ( -1.205 10.911 -8.091) 13.637 3.244 ( 3.970 3.090 -0.419) 5.048 3.844 ( -5.279 -0.855 5.404) 7.602 4.349 ( -7.417 0.179 6.833) 10.087 5.176 ( -0.475 -2.286 -8.316) 8.637 6.585 ( -2.557 -5.891 -0.076) 6.423 9.970 ( 7.946 -7.444 -1.258) 10.960 10.311 ( -2.404 7.964 0.109) 8.319 26.722 ( 0.710 0.995 4.344) 4.513 27.399 ( 1.695 2.011 -15.614) 15.834 33.712 ( 7.551 -0.882 0.305) 7.608 ======================= Grid point 656 (126/208) ======================= q-point: (-0.43 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 4.330 -1.349 -6.810) 8.182 2.851 ( -3.523 1.972 -4.614) 6.131 3.290 ( -1.744 2.978 -5.313) 6.335 3.743 ( -6.361 1.163 4.004) 7.605 4.255 ( -4.630 1.942 7.096) 8.693 5.104 ( -4.637 -3.959 -3.163) 6.869 6.426 ( -7.399 -7.085 0.203) 10.246 10.062 ( 9.000 -4.157 -1.287) 9.997 10.367 ( 0.606 6.331 -0.810) 6.411 26.736 ( 0.099 0.255 3.936) 3.945 27.425 ( 0.139 -0.179 -15.032) 15.034 33.882 ( 11.762 0.876 3.545) 12.316 ======================= Grid point 657 (127/208) ======================= q-point: (-0.36 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -11.434 -8.067 -1.308) 14.054 2.862 ( 3.002 -0.248 -4.291) 5.243 3.247 ( -2.095 -5.096 -4.859) 7.346 3.672 ( -6.110 7.556 -2.279) 9.980 4.197 ( -6.080 2.308 6.068) 8.894 4.936 ( -9.487 -4.781 3.768) 11.272 6.229 ( -7.216 -5.409 -0.054) 9.018 10.182 ( 7.525 -0.831 -0.821) 7.615 10.455 ( 3.864 3.290 -2.164) 5.517 26.733 ( -0.289 -0.210 4.007) 4.023 27.399 ( -1.648 -2.384 -12.587) 12.917 34.121 ( 14.266 1.693 9.691) 17.329 ======================= Grid point 658 (128/208) ======================= q-point: (-0.29 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -16.309 -8.790 3.111) 18.786 2.813 ( -6.904 -7.516 8.092) 13.025 3.179 ( 5.699 -10.678 -8.572) 14.832 3.681 ( -5.266 12.280 -7.849) 15.497 4.047 ( -14.471 2.091 5.348) 15.569 4.712 ( -10.630 -3.467 6.937) 13.158 6.099 ( -2.627 -2.736 0.576) 3.837 10.301 ( 6.172 1.009 -0.111) 6.255 10.553 ( 4.828 0.608 -3.221) 5.835 26.730 ( 0.190 0.182 5.217) 5.224 27.322 ( -3.443 -4.149 -8.147) 9.769 34.407 ( 17.028 2.079 17.012) 24.160 ======================= Grid point 659 (129/208) ======================= q-point: (-0.21 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -14.204 -5.353 11.084) 18.795 2.513 ( -10.760 -18.238 17.754) 27.633 3.189 ( 1.697 -5.333 -6.580) 8.638 3.661 ( -15.502 11.165 -0.063) 19.104 3.815 ( -8.578 3.228 -3.634) 9.859 4.521 ( -8.613 -1.582 2.470) 9.098 6.094 ( 4.003 -0.660 2.693) 4.869 10.412 ( 5.508 0.972 0.555) 5.620 10.621 ( 2.935 -0.879 -3.409) 4.584 26.750 ( 1.331 1.537 7.472) 7.744 27.200 ( -5.315 -5.215 -2.206) 7.766 34.760 ( 22.009 1.942 22.895) 31.817 ======================= Grid point 664 (130/208) ======================= q-point: ( 0.14 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 2.952 15.476 6.153) 16.914 2.542 ( -8.581 20.929 13.336) 26.259 3.040 ( -6.910 -4.674 -11.439) 14.158 3.896 ( 9.255 -0.499 -7.898) 12.177 4.147 ( 13.783 9.622 4.801) 17.481 4.703 ( 8.714 8.883 5.855) 13.752 6.051 ( -1.066 2.013 1.316) 2.630 10.308 ( -3.969 -6.011 -0.275) 7.208 10.540 ( -3.599 -2.915 -2.696) 5.359 26.737 ( -0.277 -1.463 4.853) 5.076 27.225 ( -2.548 6.056 -5.726) 8.715 34.394 ( -12.356 -14.996 18.432) 26.782 ======================= Grid point 665 (131/208) ======================= q-point: ( 0.21 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 2.082 13.143 4.382) 14.010 2.632 ( -6.030 22.074 5.847) 23.619 2.909 ( -3.004 -2.848 -9.117) 10.013 4.024 ( 4.703 1.353 -4.575) 6.700 4.373 ( 7.427 1.554 2.906) 8.125 4.957 ( 10.093 5.393 2.852) 11.794 6.115 ( 4.413 5.294 0.687) 6.926 10.152 ( -5.508 -8.624 -1.407) 10.329 10.461 ( -3.308 -0.276 -1.016) 3.472 26.715 ( -1.051 -0.354 3.050) 3.245 27.244 ( -1.615 5.522 -8.104) 9.938 34.051 ( -11.629 -11.857 11.837) 20.395 ======================= Grid point 666 (132/208) ======================= q-point: ( 0.29 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 0.705 10.378 3.849) 11.091 2.761 ( -4.076 20.924 -1.577) 21.376 2.898 ( 2.642 1.099 -4.678) 5.483 4.070 ( -1.468 2.144 0.304) 2.616 4.481 ( 5.246 -1.006 2.703) 5.987 5.109 ( 4.008 0.989 -3.995) 5.745 6.289 ( 9.484 3.533 0.536) 10.135 9.964 ( -4.346 -10.829 -1.832) 11.811 10.424 ( -2.928 3.360 0.381) 4.473 26.701 ( -0.797 0.874 2.392) 2.668 27.284 ( -0.001 5.359 -9.319) 10.750 33.772 ( -7.950 -9.634 4.957) 13.438 ======================= Grid point 667 (133/208) ======================= q-point: ( 0.36 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( -0.383 8.400 1.886) 8.618 2.899 ( -3.043 17.905 -5.574) 18.998 3.005 ( 7.077 2.904 -0.453) 7.663 4.030 ( -5.145 2.265 3.700) 6.730 4.526 ( 0.221 -0.175 3.211) 3.224 5.145 ( 1.236 -1.325 -8.896) 9.078 6.462 ( 8.345 -1.741 -0.114) 8.525 9.813 ( -0.044 -10.760 -1.724) 10.897 10.421 ( -2.915 5.729 1.168) 6.533 26.706 ( -0.035 1.563 2.459) 2.914 27.345 ( 1.009 4.730 -9.945) 11.059 33.601 ( -1.845 -7.267 -0.427) 7.509 ======================= Grid point 668 (134/208) ======================= q-point: ( 0.43 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( -0.130 6.284 -1.206) 6.400 2.980 ( -3.656 8.973 -4.937) 10.875 3.181 ( 7.622 5.218 0.698) 9.263 3.957 ( -6.434 4.038 3.945) 8.560 4.480 ( -5.825 1.076 3.494) 6.877 5.144 ( 1.041 -2.710 -9.619) 10.047 6.519 ( 2.796 -6.250 -0.337) 6.855 9.765 ( 5.840 -8.579 -1.705) 10.518 10.431 ( -2.898 6.260 1.349) 7.029 26.725 ( 0.320 1.374 2.602) 2.960 27.402 ( 0.817 3.085 -10.581) 11.052 33.570 ( 5.097 -4.740 -2.713) 7.470 ======================= Grid point 670 (135/208) ======================= q-point: (-0.50 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 1.220 3.408 -4.008) 5.400 2.941 ( -5.534 -0.584 -1.782) 5.843 3.323 ( 2.352 3.381 -0.930) 4.223 3.898 ( -6.983 7.374 0.923) 10.197 4.377 ( -6.671 1.869 4.279) 8.143 5.117 ( -1.122 -3.151 -6.459) 7.274 6.444 ( -3.014 -7.522 0.067) 8.104 9.839 ( 10.376 -5.530 -1.923) 11.914 10.443 ( -2.240 5.088 0.921) 5.635 26.738 ( 0.017 0.515 2.548) 2.600 27.427 ( -0.286 0.598 -11.201) 11.221 33.673 ( 10.792 -2.758 -1.089) 11.192 ======================= Grid point 671 (136/208) ======================= q-point: (-0.43 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( -4.312 -3.799 -2.221) 6.161 2.832 ( -1.847 -1.522 -3.097) 3.914 3.282 ( -6.355 -5.678 -0.844) 8.564 3.870 ( -6.415 10.566 -3.882) 12.956 4.312 ( -3.961 3.202 5.400) 7.423 5.033 ( -5.629 -2.247 -0.986) 6.141 6.291 ( -6.243 -5.730 0.283) 8.478 9.993 ( 11.664 -2.735 -1.975) 12.142 10.458 ( -0.409 2.749 -0.033) 2.779 26.735 ( -0.351 -0.334 2.593) 2.638 27.402 ( -1.646 -2.078 -11.056) 11.369 33.869 ( 14.251 -1.858 4.027) 14.925 ======================= Grid point 672 (137/208) ======================= q-point: (-0.36 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -13.231 -7.836 2.196) 15.533 2.841 ( -1.474 -2.784 -0.703) 3.227 3.043 ( -5.121 -12.864 -3.034) 14.175 3.880 ( -5.047 10.584 -7.119) 13.718 4.272 ( -6.500 4.673 4.593) 9.229 4.883 ( -10.363 0.404 4.714) 11.392 6.139 ( -5.629 -3.255 0.290) 6.509 10.165 ( 9.937 -0.800 -1.403) 10.067 10.489 ( 2.383 0.072 -1.378) 2.754 26.726 ( 0.030 -0.435 3.280) 3.309 27.331 ( -2.848 -4.215 -9.295) 10.595 34.115 ( 16.387 -2.017 11.198) 19.950 ======================= Grid point 680 (138/208) ======================= q-point: ( 0.21 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( -0.637 11.691 2.469) 11.965 2.834 ( 1.368 -0.408 -3.617) 3.888 3.079 ( -5.685 17.374 -0.652) 18.292 4.054 ( 7.260 1.674 -3.969) 8.441 4.379 ( 4.671 -0.231 3.704) 5.966 5.041 ( 5.115 3.062 -1.447) 6.134 6.225 ( 2.805 5.494 0.546) 6.192 9.957 ( -6.993 -10.498 -2.140) 12.794 10.476 ( -0.230 1.462 0.410) 1.535 26.722 ( -0.606 0.853 1.758) 2.046 27.347 ( -1.125 4.613 -8.405) 9.653 33.821 ( -9.588 -11.199 4.474) 15.407 ======================= Grid point 681 (139/208) ======================= q-point: ( 0.29 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( -1.083 10.172 2.643) 10.566 2.902 ( 5.606 1.615 -0.300) 5.842 3.146 ( -4.958 13.357 -1.836) 14.366 4.139 ( -1.431 5.415 0.693) 5.644 4.465 ( 5.667 -0.211 0.637) 5.707 5.108 ( 1.707 -1.101 -6.784) 7.082 6.328 ( 5.083 0.542 0.234) 5.117 9.746 ( -4.504 -10.563 -2.113) 11.676 10.499 ( -0.485 3.766 1.573) 4.110 26.725 ( -0.323 1.391 0.959) 1.720 27.384 ( 0.071 4.417 -6.568) 7.915 33.584 ( -5.705 -8.996 -1.687) 10.785 ======================= Grid point 682 (140/208) ======================= q-point: ( 0.36 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( -2.836 9.113 1.839) 9.719 3.032 ( 5.570 0.895 0.804) 5.699 3.175 ( -1.867 6.996 0.721) 7.277 4.140 ( -6.158 9.322 0.992) 11.216 4.536 ( 1.006 0.744 -0.085) 1.254 5.099 ( 0.519 -3.054 -9.510) 10.002 6.393 ( 4.401 -4.499 -0.344) 6.303 9.617 ( 1.113 -8.421 -1.946) 8.714 10.524 ( -1.472 4.357 2.154) 5.078 26.737 ( -0.032 1.351 0.761) 1.551 27.428 ( 0.197 3.305 -5.402) 6.336 33.462 ( 0.615 -6.342 -5.525) 8.433 ======================= Grid point 683 (141/208) ======================= q-point: (-0.57 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( -3.489 6.747 -0.182) 7.598 3.014 ( -4.588 -3.220 0.515) 5.629 3.278 ( 5.526 2.342 3.759) 7.082 4.124 ( -7.706 11.408 -1.826) 13.887 4.495 ( -5.349 -0.259 0.734) 5.406 5.087 ( 1.203 -2.385 -8.736) 9.135 6.388 ( 1.157 -5.942 -0.274) 6.060 9.625 ( 7.500 -5.239 -2.013) 9.368 10.529 ( -2.462 3.384 2.103) 4.684 26.746 ( -0.208 0.617 0.830) 1.055 27.447 ( -0.826 1.239 -5.770) 5.959 33.479 ( 7.158 -3.906 -5.681) 9.938 ======================= Grid point 684 (142/208) ======================= q-point: (-0.50 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( -4.392 0.739 -1.130) 4.595 2.880 ( -5.359 -2.856 0.698) 6.112 3.310 ( -2.384 -4.889 1.340) 5.602 4.093 ( -7.639 9.024 -3.935) 12.461 4.401 ( -4.263 0.870 2.867) 5.210 5.080 ( -1.047 -0.002 -5.579) 5.677 6.324 ( -2.852 -3.572 0.240) 4.577 9.757 ( 11.757 -2.469 -2.207) 12.214 10.508 ( -2.576 1.384 1.470) 3.273 26.740 ( -0.599 -0.380 1.089) 1.300 27.420 ( -2.289 -1.221 -7.222) 7.674 33.616 ( 11.920 -2.574 -1.978) 12.354 ======================= Grid point 695 (143/208) ======================= q-point: ( 0.29 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( 2.657 6.606 1.335) 7.244 2.948 ( 2.419 3.309 1.806) 4.479 3.267 ( -3.776 -0.505 4.411) 5.828 4.280 ( 3.719 7.043 -2.763) 8.430 4.484 ( 3.478 2.369 -0.806) 4.285 5.070 ( -0.549 -2.359 -8.671) 9.003 6.323 ( -0.190 -0.657 -0.218) 0.718 9.568 ( -4.191 -6.733 -2.071) 8.197 10.561 ( 1.132 2.313 2.413) 3.529 26.748 ( 0.092 0.800 0.068) 0.808 27.451 ( 0.511 2.213 -3.474) 4.151 33.431 ( -4.145 -5.906 -6.761) 9.888 ======================= Grid point 696 (144/208) ======================= q-point: ( 0.36 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -4.339 7.825 1.825) 9.132 3.007 ( 1.922 -3.623 0.575) 4.141 3.219 ( 1.291 -0.508 8.014) 8.133 4.348 ( -4.779 8.761 -3.001) 10.421 4.533 ( 0.145 -1.346 -1.888) 2.323 5.042 ( 0.886 -1.969 -9.755) 9.991 6.315 ( 1.368 -2.470 -0.479) 2.864 9.497 ( 1.976 -3.277 -1.992) 4.314 10.584 ( -0.854 1.569 2.733) 3.265 26.755 ( -0.148 0.431 -0.243) 0.517 27.471 ( -0.389 1.016 -2.041) 2.313 33.367 ( 1.762 -2.715 -8.638) 9.224 ======================= Grid point 844 (145/208) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 0.000 0.000 22.338) 22.338 2.407 ( 0.000 -0.000 22.338) 22.338 2.896 ( 0.000 0.000 23.766) 23.766 3.323 ( 0.000 -0.000 -15.157) 15.157 3.323 ( 0.000 0.000 -15.157) 15.157 4.122 ( -0.000 0.000 -9.904) 9.904 6.456 ( -0.000 0.000 -0.690) 0.690 10.615 ( -0.000 0.000 0.911) 0.911 10.615 ( 0.000 -0.000 0.911) 0.911 27.082 ( -0.000 -0.000 7.717) 7.717 27.082 ( -0.000 -0.000 7.717) 7.717 36.057 ( 0.000 0.000 7.627) 7.627 ======================= Grid point 845 (146/208) ======================= q-point: ( 0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -2.914 -1.683 22.781) 23.028 2.431 ( -3.648 -2.106 24.444) 24.804 2.991 ( 2.043 1.180 -2.495) 3.434 3.371 ( 13.214 7.629 4.637) 15.947 3.469 ( 7.252 4.187 -14.205) 16.489 4.164 ( 3.937 2.273 -9.158) 10.224 6.379 ( -6.168 -3.561 0.451) 7.137 10.582 ( -2.832 -1.635 0.838) 3.376 10.614 ( -0.367 -0.212 0.189) 0.464 27.071 ( -2.019 -1.166 6.218) 6.641 27.074 ( 0.136 0.078 7.193) 7.195 35.867 ( -15.501 -8.949 9.730) 20.372 ======================= Grid point 846 (147/208) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 0.216 0.125 20.454) 20.456 2.331 ( -3.960 -2.287 22.304) 22.768 2.943 ( -4.416 -2.550 -13.328) 14.270 3.644 ( 7.720 4.457 -12.026) 14.970 3.807 ( 19.874 11.474 8.299) 24.403 4.337 ( 12.114 6.994 -4.831) 14.799 6.211 ( -7.549 -4.358 1.985) 8.940 10.492 ( -4.834 -2.791 0.661) 5.621 10.586 ( -2.220 -1.282 -0.769) 2.677 26.997 ( -4.187 -2.418 4.455) 6.574 27.073 ( -0.571 -0.330 4.545) 4.593 35.415 ( -22.348 -12.903 12.634) 28.732 ======================= Grid point 847 (148/208) ======================= q-point: ( 0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -0.939 -0.542 16.993) 17.028 2.287 ( 1.383 0.798 16.240) 16.318 2.833 ( -4.325 -2.497 -10.412) 11.548 3.809 ( 6.367 3.676 -9.160) 11.745 4.175 ( 12.472 7.201 -0.328) 14.406 4.711 ( 18.025 10.407 1.509) 20.868 6.074 ( -3.363 -1.942 2.111) 4.420 10.371 ( -5.430 -3.135 0.483) 6.289 10.509 ( -4.481 -2.587 -0.953) 5.261 26.894 ( -4.373 -2.525 3.344) 6.056 27.045 ( -1.680 -0.970 1.240) 2.302 34.895 ( -22.270 -12.858 12.779) 28.716 ======================= Grid point 848 (149/208) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 1.501 0.867 10.829) 10.967 2.317 ( 1.159 0.669 11.092) 11.172 2.782 ( 0.551 0.318 -5.633) 5.669 3.927 ( 3.841 2.218 -6.037) 7.491 4.419 ( 9.163 5.290 -2.176) 10.802 5.025 ( 7.361 4.250 1.033) 8.563 6.107 ( 6.832 3.945 1.263) 7.990 10.253 ( -4.612 -2.663 0.368) 5.339 10.388 ( -5.799 -3.348 -0.556) 6.719 26.810 ( -2.759 -1.593 3.197) 4.513 27.007 ( -1.373 -0.793 -2.095) 2.627 34.414 ( -19.255 -11.117 10.466) 24.574 ======================= Grid point 849 (150/208) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 2.930 1.692 4.556) 5.675 2.339 ( 0.777 0.449 5.601) 5.672 2.868 ( 6.544 3.778 -0.533) 7.575 3.985 ( 1.312 0.757 -2.913) 3.283 4.597 ( 6.120 3.534 -0.539) 7.088 5.055 ( -3.091 -1.784 -2.428) 4.316 6.344 ( 11.785 6.804 0.205) 13.610 10.165 ( -2.974 -1.717 0.300) 3.447 10.257 ( -5.297 -3.058 -0.082) 6.117 26.772 ( -0.597 -0.345 3.577) 3.643 26.992 ( 0.133 0.077 -5.325) 5.327 34.026 ( -14.178 -8.186 6.932) 17.779 ======================= Grid point 850 (151/208) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 1.612 0.931 0.292) 1.884 2.413 ( 3.783 2.184 -0.698) 4.423 3.050 ( 8.406 4.853 2.105) 9.932 3.992 ( -0.629 -0.363 0.015) 0.726 4.668 ( -1.001 -0.578 5.462) 5.583 4.973 ( -1.989 -1.148 -9.032) 9.320 6.573 ( 7.185 4.148 -0.364) 8.305 10.117 ( -1.253 -0.724 0.204) 1.461 10.161 ( -2.750 -1.588 -0.025) 3.175 26.776 ( 0.742 0.428 3.731) 3.828 27.012 ( 1.538 0.888 -8.336) 8.523 33.781 ( -6.830 -3.944 3.277) 8.541 ======================= Grid point 851 (152/208) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 3.857 2.227 -4.171) 6.102 2.500 ( 3.623 2.092 -4.908) 6.449 3.203 ( 3.818 2.205 0.713) 4.466 3.959 ( -2.236 -1.291 2.582) 3.651 4.564 ( -6.195 -3.577 8.668) 11.239 4.989 ( 2.211 1.277 -10.157) 10.473 6.650 ( -0.600 -0.347 -0.072) 0.697 10.106 ( 0.220 0.127 0.030) 0.256 10.140 ( 0.972 0.561 -0.656) 1.300 26.796 ( 0.766 0.442 3.260) 3.378 27.055 ( 2.051 1.184 -10.776) 11.033 33.723 ( 1.783 1.029 0.669) 2.165 ======================= Grid point 853 (153/208) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 5.817 3.358 -7.324) 9.937 2.573 ( 2.525 1.458 -7.678) 8.213 3.193 ( -4.587 -2.648 -3.745) 6.487 3.889 ( -3.955 -2.283 4.768) 6.602 4.444 ( -3.970 -2.292 9.719) 10.746 5.037 ( 1.594 0.920 -6.290) 6.553 6.553 ( -7.429 -4.289 0.469) 8.591 10.127 ( 1.590 0.918 -0.177) 1.845 10.201 ( 4.159 2.401 -1.698) 5.094 26.806 ( 0.127 0.073 2.476) 2.480 27.101 ( 1.867 1.078 -12.032) 12.224 33.856 ( 9.526 5.500 0.162) 11.001 ======================= Grid point 854 (154/208) ======================= q-point: (-0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -2.488 -1.436 -6.134) 6.774 2.675 ( 5.810 3.354 -9.076) 11.286 3.056 ( -4.961 -2.864 -8.961) 10.636 3.775 ( -5.995 -3.461 6.545) 9.526 4.358 ( -4.401 -2.541 8.389) 9.809 5.044 ( -1.474 -0.851 -0.045) 1.702 6.342 ( -9.973 -5.758 0.148) 11.517 10.180 ( 3.065 1.769 -0.288) 3.551 10.317 ( 5.624 3.247 -2.571) 6.984 26.805 ( -0.008 -0.005 2.171) 2.171 27.140 ( 1.506 0.869 -11.470) 11.601 34.141 ( 14.873 8.587 2.141) 17.307 ======================= Grid point 855 (155/208) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -9.755 -5.632 1.542) 11.370 2.790 ( 3.910 2.257 -9.052) 10.116 3.041 ( 3.222 1.860 -14.450) 14.921 3.612 ( -8.129 -4.693 7.361) 11.929 4.212 ( -8.605 -4.968 6.736) 12.004 4.940 ( -8.125 -4.691 5.148) 10.702 6.151 ( -5.498 -3.174 -0.683) 6.385 10.267 ( 4.467 2.579 -0.189) 5.162 10.445 ( 5.247 3.030 -2.907) 6.721 26.815 ( 1.031 0.595 2.984) 3.213 27.169 ( 1.047 0.604 -8.818) 8.901 34.522 ( 18.081 10.439 5.938) 21.706 ======================= Grid point 856 (156/208) ======================= q-point: (-0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -7.521 -4.343 10.525) 13.646 2.845 ( 0.588 0.340 -5.066) 5.111 3.144 ( 4.473 2.582 -15.238) 16.089 3.412 ( -8.766 -5.061 4.916) 11.253 3.963 ( -12.682 -7.322 8.153) 16.761 4.680 ( -13.589 -7.845 3.356) 16.046 6.115 ( 2.168 1.252 0.292) 2.520 10.380 ( 5.193 2.998 0.118) 5.997 10.548 ( 3.523 2.034 -2.579) 4.817 26.859 ( 2.793 1.613 4.836) 5.813 27.184 ( 0.078 0.045 -4.476) 4.477 34.964 ( 20.311 11.726 9.845) 25.435 ======================= Grid point 857 (157/208) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -0.290 -0.168 19.667) 19.670 2.792 ( -5.682 -3.280 7.527) 9.985 3.183 ( -2.633 -1.520 -7.703) 8.281 3.253 ( -4.028 -2.326 -5.480) 7.188 3.676 ( -10.822 -6.248 6.836) 14.244 4.373 ( -11.984 -6.919 -3.710) 14.326 6.224 ( 6.653 3.841 1.337) 7.798 10.495 ( 4.653 2.687 0.504) 5.397 10.603 ( 1.355 0.782 -1.508) 2.173 26.939 ( 3.982 2.299 6.878) 8.273 27.168 ( -1.445 -0.834 0.594) 1.771 35.443 ( 20.826 12.024 11.458) 26.638 ======================= Grid point 858 (158/208) ======================= q-point: (-0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 7.371 4.255 24.371) 25.814 2.605 ( -9.422 -5.440 18.425) 21.398 3.024 ( -8.824 -5.095 12.218) 15.909 3.236 ( 1.990 1.149 -13.728) 13.919 3.482 ( -7.403 -4.274 -7.042) 11.075 4.173 ( -5.056 -2.919 -8.853) 10.605 6.381 ( 5.963 3.443 0.376) 6.896 10.583 ( 2.759 1.593 0.801) 3.285 10.616 ( 0.023 0.013 0.070) 0.075 27.028 ( 3.438 1.985 8.032) 8.959 27.123 ( -2.221 -1.283 5.175) 5.775 35.872 ( 14.982 8.650 9.552) 19.762 ======================= Grid point 860 (159/208) ======================= q-point: ( 0.07 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 1.794 -4.719 21.964) 22.537 2.598 ( -11.011 12.222 19.523) 25.530 2.997 ( -5.643 -0.931 -12.258) 13.526 3.474 ( 15.833 2.873 -8.227) 18.073 3.652 ( 10.746 12.571 6.122) 17.634 4.287 ( 4.382 10.435 -6.082) 12.848 6.262 ( -4.586 -7.200 1.477) 8.664 10.523 ( -2.566 -4.212 0.638) 4.973 10.603 ( -1.214 -1.054 -0.822) 1.805 26.982 ( -0.481 -5.004 6.623) 8.315 27.127 ( -2.252 2.482 3.134) 4.588 35.559 ( -12.736 -20.400 11.654) 26.724 ======================= Grid point 861 (160/208) ======================= q-point: ( 0.14 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 2.730 -0.927 16.863) 17.107 2.532 ( -10.926 13.712 17.484) 24.761 2.879 ( -4.779 -3.857 -12.187) 13.647 3.690 ( 10.028 0.837 -11.327) 15.152 4.035 ( 14.283 10.924 4.257) 18.478 4.552 ( 12.575 13.367 0.184) 18.353 6.117 ( -4.558 -4.260 1.907) 6.524 10.417 ( -4.351 -4.738 0.359) 6.443 10.549 ( -3.024 -2.401 -1.160) 4.032 26.909 ( -2.116 -4.940 4.369) 6.926 27.100 ( -3.218 1.888 1.013) 3.866 35.088 ( -17.897 -18.994 12.517) 28.944 ======================= Grid point 862 (161/208) ======================= q-point: ( 0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 2.772 2.619 10.759) 11.415 2.497 ( -8.902 13.288 13.130) 20.694 2.785 ( -1.699 -1.998 -7.445) 7.894 3.856 ( 7.417 1.682 -8.322) 11.274 4.316 ( 9.193 6.554 -0.729) 11.314 4.904 ( 12.456 7.849 2.296) 14.901 6.064 ( 1.373 1.311 1.417) 2.369 10.284 ( -4.723 -5.988 -0.001) 7.626 10.460 ( -4.556 -1.803 -0.660) 4.944 26.824 ( -2.281 -3.693 2.989) 5.270 27.062 ( -3.291 2.216 -1.206) 4.146 34.598 ( -17.851 -16.533 10.970) 26.690 ======================= Grid point 863 (162/208) ======================= q-point: ( 0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 2.322 5.155 4.683) 7.342 2.483 ( -7.695 12.325 8.609) 16.888 2.804 ( 4.062 2.007 -2.158) 5.018 3.969 ( 3.198 2.382 -4.900) 6.318 4.507 ( 7.574 3.159 -0.843) 8.249 5.060 ( 1.553 -0.481 -0.604) 1.734 6.207 ( 10.169 5.470 0.683) 11.567 10.140 ( -3.372 -8.661 -0.248) 9.297 10.371 ( -5.311 1.709 0.110) 5.581 26.767 ( -0.836 -2.246 2.504) 3.466 27.041 ( -2.497 3.961 -3.316) 5.737 34.162 ( -14.591 -14.089 7.852) 21.750 ======================= Grid point 864 (163/208) ======================= q-point: ( 0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 1.676 5.769 0.987) 6.088 2.481 ( -6.437 12.929 2.765) 14.705 2.950 ( 8.300 4.376 1.564) 9.512 4.014 ( -0.487 2.279 -1.422) 2.730 4.632 ( 4.510 -0.166 1.994) 4.934 5.007 ( -3.615 -2.603 -5.559) 7.124 6.447 ( 10.816 3.087 -0.124) 11.248 10.009 ( -0.274 -10.686 -0.296) 10.693 10.317 ( -5.323 5.772 0.518) 7.869 26.751 ( 0.908 -1.285 2.214) 2.716 27.056 ( -1.616 5.874 -5.284) 8.065 33.835 ( -8.355 -10.977 4.175) 14.413 ======================= Grid point 865 (164/208) ======================= q-point: ( 0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( -1.711 5.301 0.809) 5.629 2.553 ( -1.485 13.490 -5.297) 14.568 3.135 ( 7.239 3.578 2.068) 8.336 4.003 ( -2.815 1.355 1.715) 3.564 4.623 ( -3.597 -3.300 6.777) 8.352 4.960 ( 0.957 -0.544 -10.418) 10.476 6.598 ( 5.224 -1.722 -0.301) 5.509 9.934 ( 4.082 -10.452 -0.507) 11.232 10.300 ( -4.819 8.242 0.430) 9.557 26.765 ( 1.758 -1.006 1.719) 2.657 27.094 ( -1.347 6.545 -7.260) 9.867 33.674 ( 0.197 -6.803 1.020) 6.882 ======================= Grid point 866 (165/208) ======================= q-point: (-0.50 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 0.656 3.516 -2.972) 4.651 2.661 ( -1.544 12.825 -7.708) 15.043 3.224 ( -0.034 0.238 -1.515) 1.534 3.947 ( -4.361 0.027 4.169) 6.034 4.504 ( -5.231 -2.123 8.163) 9.925 5.000 ( 2.969 -0.266 -8.474) 8.983 6.586 ( -2.036 -5.720 0.185) 6.074 9.946 ( 8.001 -8.259 -0.989) 11.541 10.312 ( -3.588 8.658 -0.079) 9.372 26.783 ( 1.481 -1.146 1.202) 2.225 27.132 ( -1.416 5.566 -9.091) 10.753 33.710 ( 9.004 -2.270 -0.461) 9.297 ======================= Grid point 867 (166/208) ======================= q-point: (-0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 2.639 0.562 -6.314) 6.866 2.733 ( -2.988 7.874 -6.560) 10.676 3.153 ( -6.440 0.212 -7.065) 9.562 3.851 ( -6.035 -1.528 5.616) 8.384 4.418 ( -3.952 -0.233 8.361) 9.251 5.035 ( 1.408 -1.071 -3.520) 3.940 6.433 ( -7.516 -7.181 0.429) 10.404 10.035 ( 9.589 -5.016 -1.292) 10.899 10.349 ( -1.186 7.169 -0.887) 7.321 26.791 ( 0.871 -1.197 1.116) 1.853 27.155 ( -1.080 3.528 -10.016) 10.674 33.924 ( 15.819 1.423 0.488) 15.890 ======================= Grid point 868 (167/208) ======================= q-point: (-0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( -5.473 -3.922 -3.069) 7.399 2.731 ( 1.298 0.294 -6.861) 6.989 3.087 ( -3.648 4.683 -10.323) 11.908 3.711 ( -7.739 -2.376 5.349) 9.703 4.331 ( -6.932 0.207 6.441) 9.465 5.006 ( -3.427 -2.634 2.669) 5.080 6.226 ( -7.827 -5.418 -0.233) 9.522 10.162 ( 8.705 -1.585 -1.025) 8.907 10.414 ( 1.972 4.324 -1.760) 5.068 26.796 ( 1.076 -0.767 1.813) 2.244 27.167 ( -0.231 1.297 -9.092) 9.187 34.262 ( 19.973 3.591 3.706) 20.629 ======================= Grid point 869 (168/208) ======================= q-point: (-0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -9.564 -4.988 5.628) 12.167 2.796 ( 4.752 -0.577 -9.314) 10.472 3.067 ( -0.683 -4.291 -4.730) 6.423 3.562 ( -8.254 2.245 -0.448) 8.565 4.170 ( -12.622 0.985 5.740) 13.901 4.843 ( -11.537 -4.247 5.148) 13.328 6.102 ( -1.546 -1.850 -0.261) 2.425 10.296 ( 7.194 0.734 -0.387) 7.241 10.495 ( 3.868 1.489 -2.219) 4.702 26.822 ( 2.479 0.184 3.358) 4.177 27.173 ( 0.393 -0.646 -6.059) 6.106 34.669 ( 22.605 4.258 7.982) 24.348 ======================= Grid point 870 (169/208) ======================= q-point: (-0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -4.558 -1.390 14.692) 15.446 2.809 ( -3.015 -6.235 4.913) 8.491 2.987 ( 4.610 -12.109 -6.896) 14.678 3.499 ( -6.773 10.003 -9.842) 15.582 3.924 ( -17.660 2.983 8.106) 19.659 4.556 ( -15.497 -3.972 0.754) 16.015 6.133 ( 5.446 0.247 1.154) 5.572 10.421 ( 6.177 1.043 0.216) 6.268 10.566 ( 3.292 -0.150 -1.878) 3.793 26.887 ( 4.146 1.306 5.277) 6.837 27.163 ( 0.012 -2.209 -1.603) 2.730 35.117 ( 24.704 3.246 11.290) 27.355 ======================= Grid point 875 (170/208) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 1.491 7.656 8.930) 11.857 2.775 ( -4.281 0.561 -6.795) 8.050 2.843 ( -9.385 9.839 7.494) 15.525 3.702 ( 11.109 0.886 -9.611) 14.716 4.230 ( 9.641 8.429 2.845) 13.119 4.809 ( 8.330 11.193 3.855) 14.475 6.073 ( -1.064 0.398 0.721) 1.346 10.300 ( -4.494 -7.125 -0.394) 8.433 10.500 ( -2.436 -2.274 -1.209) 3.545 26.824 ( -1.836 -3.310 3.249) 4.989 27.136 ( -2.484 1.745 -2.879) 4.184 34.691 ( -14.033 -20.391 9.839) 26.637 ======================= Grid point 876 (171/208) ======================= q-point: ( 0.21 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 1.256 8.819 3.785) 9.679 2.731 ( -1.408 3.235 -6.131) 7.074 2.826 ( -6.795 12.681 9.808) 17.412 3.893 ( 8.741 2.242 -7.411) 11.677 4.421 ( 6.110 3.857 1.379) 7.356 5.002 ( 5.097 2.073 1.281) 5.650 6.129 ( 4.615 4.875 0.628) 6.742 10.127 ( -5.563 -9.608 -0.846) 11.135 10.450 ( -2.333 0.824 -0.118) 2.477 26.766 ( -1.591 -1.968 1.832) 3.124 27.124 ( -1.941 3.961 -3.357) 5.543 34.251 ( -14.285 -18.111 7.085) 24.130 ======================= Grid point 877 (172/208) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 0.844 8.807 0.764) 8.881 2.773 ( -5.735 14.336 0.033) 15.441 2.875 ( 2.651 6.705 4.694) 8.604 4.029 ( 3.288 3.767 -3.867) 6.321 4.536 ( 5.388 -0.161 1.913) 5.719 5.025 ( -1.106 -2.631 -3.557) 4.561 6.299 ( 8.961 3.280 0.312) 9.548 9.935 ( -3.979 -11.359 -0.835) 12.065 10.435 ( -2.493 4.312 0.640) 5.021 26.736 ( -0.381 -0.770 1.059) 1.364 27.150 ( -1.346 6.568 -3.526) 7.575 33.863 ( -10.562 -15.752 3.628) 19.309 ======================= Grid point 878 (173/208) ======================= q-point: ( 0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -1.254 7.936 0.816) 8.075 2.811 ( -7.778 18.245 -2.017) 19.936 3.036 ( 8.183 4.344 3.320) 9.842 4.076 ( -2.154 3.934 0.436) 4.506 4.598 ( 2.767 -2.762 3.269) 5.096 4.958 ( -2.152 -2.443 -8.167) 8.792 6.458 ( 7.877 -1.897 -0.214) 8.105 9.786 ( 0.239 -11.187 -0.796) 11.217 10.444 ( -3.041 6.559 0.957) 7.293 26.735 ( 0.754 -0.177 0.491) 0.917 27.199 ( -1.652 7.894 -3.946) 8.978 33.599 ( -3.180 -12.369 0.325) 12.775 ======================= Grid point 879 (174/208) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( -3.624 6.707 0.440) 7.636 2.869 ( -5.577 15.107 -4.965) 16.852 3.197 ( 4.924 3.369 0.712) 6.008 4.044 ( -5.198 2.887 3.632) 6.967 4.561 ( -3.218 -2.544 4.542) 6.121 4.941 ( 2.322 -1.444 -9.358) 9.749 6.514 ( 3.095 -6.182 -0.160) 6.916 9.736 ( 5.783 -9.050 -1.053) 10.792 10.455 ( -3.589 6.976 0.836) 7.890 26.751 ( 1.116 -0.340 -0.046) 1.168 27.238 ( -2.786 7.167 -4.909) 9.123 33.522 ( 6.113 -8.027 -1.720) 10.235 ======================= Grid point 881 (175/208) ======================= q-point: (-0.50 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -2.922 4.689 -2.196) 5.945 2.885 ( -5.796 6.215 -3.336) 9.130 3.253 ( -2.376 3.914 -5.229) 6.950 3.962 ( -6.947 1.723 4.398) 8.401 4.482 ( -3.495 -0.219 5.905) 6.866 4.981 ( 3.183 -1.385 -6.433) 7.310 6.447 ( -2.580 -7.455 0.252) 7.893 9.802 ( 10.258 -5.924 -1.454) 11.934 10.457 ( -3.406 5.737 0.376) 6.682 26.763 ( 0.918 -0.896 -0.249) 1.307 27.241 ( -3.656 4.791 -6.122) 8.590 33.644 ( 14.520 -3.874 -1.534) 15.106 ======================= Grid point 882 (176/208) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( -2.469 0.634 -4.450) 5.128 2.788 ( -6.861 -1.147 -1.571) 7.131 3.212 ( -5.844 2.237 -6.329) 8.900 3.846 ( -8.274 2.164 2.004) 8.785 4.433 ( -3.639 1.521 5.833) 7.041 5.006 ( 0.879 -1.270 -1.526) 2.171 6.297 ( -6.489 -5.641 0.274) 8.603 9.954 ( 11.978 -2.964 -1.581) 12.440 10.456 ( -1.908 3.448 -0.236) 3.948 26.767 ( 0.955 -1.199 0.295) 1.561 27.213 ( -3.233 1.757 -6.700) 7.644 33.923 ( 20.096 -1.163 1.117) 20.160 ======================= Grid point 883 (177/208) ======================= q-point: (-0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -8.797 -4.659 1.155) 10.021 2.728 ( 1.175 0.229 -7.100) 7.200 3.079 ( -6.708 -8.069 2.067) 10.695 3.744 ( -7.927 6.397 -4.283) 11.050 4.364 ( -7.252 2.592 3.899) 8.632 4.967 ( -5.079 -0.432 3.101) 5.966 6.142 ( -5.762 -2.681 0.002) 6.355 10.137 ( 10.959 -0.906 -1.201) 11.061 10.466 ( 0.721 0.890 -0.813) 1.405 26.779 ( 1.941 -0.823 1.619) 2.659 27.173 ( -1.678 -1.032 -5.691) 6.023 34.291 ( 22.996 -0.480 5.438) 23.635 ======================= Grid point 891 (178/208) ======================= q-point: ( 0.21 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 1.143 8.241 -1.125) 8.395 2.780 ( 3.987 4.140 -1.811) 6.027 3.116 ( -5.774 13.452 3.233) 14.992 3.950 ( 9.598 3.584 -4.928) 11.369 4.469 ( 3.106 1.128 4.110) 5.274 5.003 ( 0.386 -1.411 -1.948) 2.436 6.235 ( 2.964 5.352 0.379) 6.130 9.919 ( -6.873 -10.833 -1.355) 12.900 10.484 ( 0.721 2.361 0.350) 2.493 26.745 ( -1.215 -0.307 0.476) 1.341 27.214 ( 0.810 4.816 -4.202) 6.442 33.892 ( -12.085 -17.570 2.309) 21.450 ======================= Grid point 892 (179/208) ======================= q-point: ( 0.29 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 0.679 9.126 -0.367) 9.159 2.919 ( 6.546 4.434 0.764) 7.943 3.145 ( -6.862 14.626 2.513) 16.350 4.118 ( 4.019 5.133 -2.589) 7.014 4.513 ( 2.947 -1.643 3.492) 4.856 4.965 ( -1.662 -3.362 -6.429) 7.443 6.332 ( 4.590 0.200 0.094) 4.595 9.710 ( -4.190 -10.725 -1.184) 11.575 10.527 ( -0.079 4.554 1.085) 4.682 26.734 ( -0.243 0.427 0.029) 0.492 27.286 ( 0.473 6.663 -2.847) 7.261 33.555 ( -7.611 -14.553 -0.908) 16.448 ======================= Grid point 893 (180/208) ======================= q-point: ( 0.36 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( -3.136 8.815 0.649) 9.378 3.044 ( 1.610 2.640 -0.116) 3.094 3.199 ( -1.166 12.556 2.341) 12.825 4.173 ( -3.804 5.968 1.403) 7.215 4.543 ( 2.211 -2.437 1.045) 3.453 4.905 ( -0.602 -2.893 -8.422) 8.925 6.387 ( 4.208 -4.629 -0.242) 6.261 9.584 ( 1.211 -8.611 -1.140) 8.771 10.562 ( -1.640 5.002 1.372) 5.440 26.740 ( 0.290 0.506 -0.225) 0.625 27.347 ( -1.386 6.436 -2.355) 6.992 33.367 ( 0.606 -10.322 -3.283) 10.848 ======================= Grid point 894 (181/208) ======================= q-point: (-0.57 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( -5.955 6.940 0.239) 9.148 3.021 ( -4.940 0.241 0.241) 4.952 3.314 ( 0.884 6.629 -0.498) 6.706 4.127 ( -7.693 5.599 1.848) 9.693 4.521 ( -1.695 -1.743 1.922) 3.099 4.908 ( 3.196 -1.505 -7.876) 8.632 6.384 ( 1.581 -5.893 -0.104) 6.103 9.589 ( 7.332 -5.396 -1.327) 9.200 10.565 ( -3.158 3.879 1.241) 5.154 26.748 ( 0.222 -0.070 -0.456) 0.512 27.356 ( -3.804 4.286 -2.841) 6.396 33.378 ( 9.876 -5.810 -3.747) 12.055 ======================= Grid point 895 (182/208) ======================= q-point: (-0.50 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( -6.397 2.956 -1.659) 7.239 2.902 ( -7.344 -1.566 0.925) 7.566 3.309 ( -4.863 -1.866 -1.795) 5.509 4.035 ( -8.824 5.568 -1.032) 10.485 4.484 ( -1.331 0.253 4.669) 4.861 4.960 ( 3.299 -0.323 -5.571) 6.483 6.329 ( -2.424 -3.509 0.216) 4.270 9.718 ( 11.622 -2.426 -1.488) 11.966 10.533 ( -3.638 1.784 0.836) 4.137 26.746 ( 0.175 -0.751 -0.338) 0.842 27.304 ( -5.185 1.205 -3.774) 6.525 33.575 ( 17.199 -2.573 -1.739) 17.477 ======================= Grid point 906 (183/208) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 4.027 6.546 -0.328) 7.693 2.996 ( 2.398 3.224 2.103) 4.535 3.346 ( -1.764 4.898 2.986) 6.001 4.230 ( 5.945 5.643 -1.969) 8.430 4.493 ( 0.046 -0.009 1.719) 1.720 4.895 ( -1.821 -3.420 -7.609) 8.539 6.319 ( -0.475 -1.020 -0.140) 1.134 9.532 ( -4.048 -6.683 -1.298) 7.921 10.603 ( 1.499 2.814 1.480) 3.515 26.745 ( -0.029 0.489 -0.311) 0.580 27.396 ( 1.980 4.088 -1.747) 4.866 33.313 ( -5.737 -9.132 -4.241) 11.589 ======================= Grid point 907 (184/208) ======================= q-point: ( 0.36 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( -3.945 6.588 -0.022) 7.679 3.035 ( 1.236 -2.479 1.511) 3.156 3.367 ( -0.682 3.508 5.637) 6.674 4.305 ( -4.372 6.029 -1.106) 7.529 4.499 ( 1.455 -2.213 -1.230) 2.920 4.853 ( 0.951 -1.750 -7.605) 7.862 6.307 ( 1.433 -2.541 -0.298) 2.932 9.462 ( 1.955 -3.296 -1.262) 4.035 10.632 ( -1.025 1.831 1.668) 2.680 26.749 ( -0.052 0.235 -0.285) 0.373 27.437 ( -1.288 2.400 -1.124) 2.947 33.217 ( 2.528 -4.166 -5.359) 7.244 ======================= Grid point 1055 (185/208) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 -0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 -0.000 0.000) 0.000 3.980 ( 0.000 -0.000 0.000) 0.000 6.449 ( 0.000 0.000 0.000) 0.000 10.625 ( 0.000 -0.000 0.000) 0.000 10.625 ( 0.000 -0.000 0.000) 0.000 27.165 ( -0.000 0.000 0.000) 0.000 27.165 ( 0.000 0.000 0.000) 0.000 36.139 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1057 (186/208) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -6.740 -3.891 -17.180) 18.860 2.698 ( -1.965 -1.135 13.596) 13.784 2.915 ( -2.712 -1.566 15.097) 15.418 3.172 ( 7.391 4.267 -11.668) 14.456 3.511 ( 16.802 9.701 -0.205) 19.402 4.034 ( 5.658 3.267 0.636) 6.565 6.384 ( -5.299 -3.059 0.035) 6.119 10.591 ( -2.877 -1.661 0.024) 3.322 10.617 ( -0.777 -0.449 0.061) 0.899 27.126 ( -3.255 -1.879 -1.113) 3.919 27.166 ( -0.107 -0.062 1.249) 1.255 35.971 ( -13.893 -8.021 0.105) 16.043 ======================= Grid point 1059 (187/208) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -5.737 -3.312 -13.593) 15.121 2.654 ( -1.740 -1.004 16.049) 16.174 2.886 ( -1.865 -1.077 15.242) 15.393 3.378 ( 9.825 5.672 -12.711) 17.037 3.852 ( 12.423 7.173 -5.306) 15.295 4.296 ( 17.007 9.819 2.089) 19.749 6.235 ( -6.885 -3.975 0.320) 7.957 10.500 ( -4.873 -2.814 0.099) 5.628 10.584 ( -2.268 -1.309 0.426) 2.653 27.028 ( -4.858 -2.805 -1.491) 5.804 27.150 ( -1.458 -0.842 2.473) 2.992 35.554 ( -21.138 -12.204 0.705) 24.418 ======================= Grid point 1061 (188/208) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( -0.615 -0.355 -6.560) 6.598 2.614 ( -1.875 -1.083 14.686) 14.845 2.817 ( -3.355 -1.937 12.968) 13.534 3.599 ( 9.020 5.208 -10.656) 14.901 4.112 ( 10.664 6.157 -5.504) 13.488 4.722 ( 17.698 10.218 -0.649) 20.446 6.107 ( -3.247 -1.875 1.002) 3.881 10.379 ( -5.434 -3.137 0.228) 6.279 10.510 ( -4.135 -2.387 0.997) 4.877 26.920 ( -4.224 -2.439 -0.923) 4.964 27.099 ( -2.821 -1.629 3.580) 4.840 35.048 ( -22.271 -12.858 1.780) 25.778 ======================= Grid point 1063 (189/208) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 1.200 0.693 2.402) 2.773 2.562 ( -2.768 -1.598 11.990) 12.409 2.783 ( 1.622 0.937 7.814) 8.036 3.779 ( 6.586 3.802 -7.988) 11.029 4.340 ( 8.994 5.193 -5.219) 11.623 5.016 ( 6.655 3.842 -2.045) 7.952 6.132 ( 5.954 3.438 1.096) 6.962 10.261 ( -4.609 -2.661 0.351) 5.334 10.398 ( -5.406 -3.121 1.477) 6.414 26.846 ( -2.171 -1.253 0.124) 2.510 27.031 ( -2.852 -1.647 4.194) 5.333 34.555 ( -20.327 -11.736 2.774) 23.635 ======================= Grid point 1065 (190/208) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( -0.265 -0.153 6.488) 6.495 2.488 ( -3.528 -2.037 8.497) 9.423 2.910 ( 8.527 4.923 4.668) 10.896 3.900 ( 3.979 2.298 -5.228) 6.961 4.519 ( 6.559 3.787 -6.477) 9.966 5.037 ( -3.476 -2.007 0.290) 4.024 6.345 ( 10.876 6.279 -0.095) 12.559 10.173 ( -3.031 -1.750 0.373) 3.520 10.273 ( -5.235 -3.023 1.565) 6.245 26.820 ( -0.251 -0.145 0.859) 0.906 26.976 ( -1.828 -1.055 3.815) 4.360 34.132 ( -16.098 -9.294 2.958) 18.822 ======================= Grid point 1067 (191/208) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -2.697 -1.557 4.418) 5.405 2.448 ( -0.108 -0.062 4.028) 4.030 3.113 ( 7.780 4.492 3.702) 9.716 3.966 ( 1.828 1.056 -2.552) 3.312 4.643 ( 4.425 2.555 -8.268) 9.720 4.917 ( -5.899 -3.406 4.223) 8.014 6.564 ( 7.217 4.167 -0.517) 8.350 10.122 ( -1.410 -0.814 0.242) 1.646 10.172 ( -3.278 -1.893 1.042) 3.926 26.824 ( 0.434 0.250 0.768) 0.917 26.947 ( -0.737 -0.426 2.285) 2.438 33.837 ( -9.116 -5.263 1.934) 10.703 ======================= Grid point 1069 (192/208) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.711 ( -0.000 -0.000 0.000) 0.000 4.824 ( 0.000 0.000 -0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 10.106 ( 0.000 0.000 0.000) 0.000 10.133 ( 0.000 0.000 0.000) 0.000 26.831 ( 0.000 0.000 0.000) 0.000 26.939 ( 0.000 0.000 0.000) 0.000 33.730 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1087 (193/208) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( -4.203 -7.281 0.000) 8.407 2.686 ( -0.964 -1.670 -0.000) 1.928 2.909 ( 0.609 1.055 0.000) 1.219 3.292 ( 4.182 7.244 0.000) 8.365 3.784 ( 8.534 14.781 0.000) 17.068 4.195 ( 7.973 13.810 0.000) 15.947 6.277 ( -4.006 -6.939 0.000) 8.012 10.529 ( -2.552 -4.420 0.000) 5.103 10.595 ( -1.065 -1.844 0.000) 2.129 27.056 ( -2.762 -4.784 0.000) 5.524 27.159 ( -0.476 -0.824 0.000) 0.951 35.680 ( -11.537 -19.983 0.000) 23.074 ======================= Grid point 1089 (194/208) ======================= q-point: ( 0.14 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -1.218 -3.289 -3.299) 4.815 2.639 ( -2.052 -1.543 5.420) 5.997 2.911 ( -3.731 3.693 10.478) 11.720 3.466 ( 9.402 3.937 -8.066) 12.998 4.049 ( 7.366 11.270 -3.071) 13.809 4.557 ( 14.710 15.394 0.329) 21.295 6.141 ( -3.987 -4.706 0.398) 6.180 10.422 ( -4.284 -5.068 0.099) 6.636 10.542 ( -2.447 -2.709 0.423) 3.675 26.952 ( -3.516 -4.599 -0.565) 5.816 27.128 ( -1.833 -1.236 1.646) 2.756 35.226 ( -16.939 -19.896 0.741) 26.141 ======================= Grid point 1091 (195/208) ======================= q-point: ( 0.21 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 1.617 -0.517 1.645) 2.364 2.603 ( -0.796 0.298 4.124) 4.211 2.869 ( -6.093 6.401 12.369) 15.202 3.672 ( 9.736 3.128 -8.659) 13.400 4.269 ( 6.777 8.557 -3.657) 11.511 4.913 ( 10.812 7.931 -1.507) 13.493 6.089 ( 1.540 0.559 0.966) 1.902 10.288 ( -4.516 -6.411 0.309) 7.848 10.463 ( -3.901 -1.747 0.907) 4.369 26.858 ( -2.355 -3.578 0.029) 4.284 27.079 ( -2.825 -0.073 2.771) 3.958 34.733 ( -17.648 -18.334 1.825) 25.513 ======================= Grid point 1093 (196/208) ======================= q-point: ( 0.29 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 0.493 -0.041 5.870) 5.891 2.620 ( -2.645 6.177 4.318) 7.987 2.871 ( 0.253 6.977 8.725) 11.174 3.845 ( 6.326 3.414 -6.721) 9.840 4.449 ( 6.097 5.183 -4.521) 9.191 5.044 ( 0.822 -1.063 -1.113) 1.745 6.219 ( 9.354 4.814 0.428) 10.529 10.144 ( -3.088 -8.975 0.601) 9.510 10.384 ( -4.973 1.729 1.068) 5.372 26.803 ( -0.433 -2.730 0.971) 2.929 27.040 ( -3.046 2.719 3.036) 5.088 34.273 ( -15.241 -16.379 2.554) 22.519 ======================= Grid point 1095 (197/208) ======================= q-point: ( 0.36 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( -0.475 2.541 3.115) 4.048 2.592 ( -8.594 8.932 6.639) 14.061 3.022 ( 7.846 5.868 5.176) 11.081 3.955 ( 2.531 3.573 -4.119) 6.011 4.582 ( 5.110 2.313 -6.442) 8.542 4.971 ( -4.586 -4.369 1.826) 6.592 6.442 ( 10.303 2.964 -0.394) 10.729 10.013 ( -0.193 -11.043 0.689) 11.066 10.331 ( -5.460 5.725 0.818) 7.954 26.784 ( 1.023 -2.567 1.293) 3.051 27.029 ( -3.227 5.694 2.302) 6.938 33.904 ( -9.709 -13.400 2.288) 16.706 ======================= Grid point 1097 (198/208) ======================= q-point: ( 0.43 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -1.460 5.313 -0.560) 5.538 2.532 ( -8.300 9.404 4.147) 13.210 3.183 ( 4.383 2.336 2.319) 5.481 4.006 ( -0.362 3.083 -1.376) 3.396 4.674 ( 3.860 0.189 -6.127) 7.244 4.848 ( -3.880 -3.124 4.102) 6.453 6.592 ( 5.541 -1.475 -0.287) 5.741 9.931 ( 3.774 -10.969 0.314) 11.604 10.308 ( -5.376 8.232 0.303) 9.836 26.781 ( 1.573 -2.729 0.592) 3.205 27.034 ( -3.873 7.209 0.852) 8.228 33.695 ( -1.272 -8.841 0.924) 8.980 ======================= Grid point 1117 (199/208) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( 0.399 0.691 0.000) 0.798 2.608 ( -0.395 -0.684 -0.000) 0.790 2.989 ( 1.787 3.095 0.000) 3.574 3.575 ( 4.359 7.550 0.000) 8.718 4.260 ( 5.505 9.536 0.000) 11.011 4.850 ( 7.221 12.507 0.000) 14.442 6.080 ( -0.344 -0.596 0.000) 0.688 10.295 ( -4.452 -7.711 0.000) 8.903 10.488 ( -1.398 -2.421 0.000) 2.796 26.860 ( -2.463 -4.265 0.000) 4.925 27.106 ( -0.502 -0.870 0.000) 1.004 34.794 ( -13.236 -22.925 0.000) 26.471 ======================= Grid point 1119 (200/208) ======================= q-point: ( 0.21 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 1.284 2.799 2.617) 4.041 2.644 ( 3.071 4.018 -0.543) 5.086 3.023 ( -3.883 8.042 7.379) 11.585 3.753 ( 7.945 5.445 -4.846) 10.782 4.421 ( 4.059 6.379 -1.454) 7.699 5.007 ( 2.590 1.346 -0.789) 3.023 6.139 ( 4.891 4.287 0.329) 6.512 10.121 ( -5.185 -10.086 0.266) 11.344 10.454 ( -1.574 0.804 0.396) 1.812 26.791 ( -1.364 -2.920 0.448) 3.254 27.102 ( -0.659 2.410 1.131) 2.743 34.336 ( -13.947 -21.110 1.015) 25.322 ======================= Grid point 1121 (201/208) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 0.238 5.679 2.265) 6.119 2.767 ( 2.249 7.996 0.270) 8.310 3.040 ( -3.136 9.689 9.276) 13.775 3.930 ( 5.812 5.282 -5.169) 9.402 4.530 ( 3.455 2.784 -2.813) 5.254 4.985 ( -2.331 -4.419 -0.076) 4.996 6.301 ( 8.451 3.033 -0.051) 8.979 9.932 ( -3.609 -11.757 0.501) 12.309 10.448 ( -2.176 4.301 0.520) 4.848 26.755 ( -0.144 -1.778 0.983) 2.036 27.130 ( -1.116 5.990 1.441) 6.261 33.918 ( -10.881 -18.847 1.560) 21.819 ======================= Grid point 1123 (202/208) ======================= q-point: ( 0.36 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -1.093 7.636 0.096) 7.715 2.820 ( -7.757 13.067 2.378) 15.380 3.134 ( 3.809 5.455 5.697) 8.758 4.046 ( 1.318 5.549 -3.136) 6.508 4.602 ( 3.691 -0.481 -4.151) 5.576 4.878 ( -3.792 -4.525 1.893) 6.200 6.453 ( 7.679 -1.796 -0.288) 7.892 9.782 ( 0.251 -11.615 0.421) 11.625 10.458 ( -3.180 6.586 0.353) 7.323 26.745 ( 0.461 -1.094 0.818) 1.441 27.171 ( -2.558 8.031 0.968) 8.484 33.615 ( -3.917 -15.097 1.164) 15.640 ======================= Grid point 1125 (203/208) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -3.810 6.600 0.000) 7.621 2.809 ( -9.318 16.139 0.000) 18.635 3.205 ( -0.188 0.325 0.000) 0.375 4.085 ( -2.645 4.582 0.000) 5.290 4.638 ( 2.061 -3.570 0.000) 4.122 4.810 ( 0.375 -0.649 0.000) 0.749 6.512 ( 3.473 -6.016 0.000) 6.946 9.724 ( 5.438 -9.420 0.000) 10.877 10.464 ( -4.099 7.099 0.000) 8.198 26.744 ( 0.529 -0.916 0.000) 1.057 27.191 ( -4.570 7.916 0.000) 9.141 33.503 ( 5.643 -9.775 0.000) 11.287 ======================= Grid point 1149 (204/208) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 3.282 5.684 0.000) 6.563 2.760 ( 4.261 7.381 0.000) 8.523 3.160 ( 3.060 5.300 0.000) 6.120 3.891 ( 4.718 8.171 0.000) 9.435 4.517 ( 1.885 3.265 0.000) 3.770 4.979 ( -2.109 -3.652 0.000) 4.217 6.240 ( 3.044 5.273 0.000) 6.089 9.904 ( -6.439 -11.153 0.000) 12.878 10.488 ( 1.419 2.457 0.000) 2.837 26.748 ( -0.746 -1.293 0.000) 1.493 27.171 ( 2.519 4.363 0.000) 5.038 33.916 ( -11.855 -20.534 0.000) 23.710 ======================= Grid point 1151 (205/208) ======================= q-point: ( 0.29 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 1.322 8.711 0.129) 8.812 2.917 ( 5.000 6.667 -0.595) 8.355 3.234 ( -2.449 9.133 4.897) 10.648 4.056 ( 4.701 7.326 -2.638) 9.095 4.556 ( 1.075 -0.233 -0.832) 1.380 4.886 ( -2.903 -5.056 0.154) 5.832 6.332 ( 4.276 0.132 -0.086) 4.279 9.700 ( -3.884 -11.008 0.194) 11.675 10.540 ( 0.201 4.647 0.153) 4.653 26.736 ( 0.023 -0.198 0.374) 0.424 27.262 ( 1.051 6.768 0.416) 6.861 33.551 ( -7.810 -17.241 0.522) 18.935 ======================= Grid point 1153 (206/208) ======================= q-point: ( 0.36 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( -2.481 8.878 -0.200) 9.221 3.031 ( 0.317 5.656 -0.764) 5.716 3.267 ( -4.021 8.861 3.448) 10.324 4.172 ( -0.152 6.832 -1.616) 7.022 4.560 ( 1.942 -3.508 -0.660) 4.064 4.805 ( -1.301 -2.760 0.394) 3.077 6.384 ( 4.186 -4.570 -0.080) 6.198 9.573 ( 1.170 -8.862 0.117) 8.939 10.577 ( -1.759 5.117 0.081) 5.411 26.738 ( 0.026 0.233 0.216) 0.319 27.326 ( -1.918 6.914 0.220) 7.179 33.335 ( 0.423 -12.261 0.294) 12.272 ======================= Grid point 1179 (207/208) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( 3.969 6.875 0.000) 7.938 3.019 ( 1.983 3.435 0.000) 3.966 3.379 ( 2.918 5.055 0.000) 5.837 4.207 ( 4.165 7.214 0.000) 8.330 4.525 ( -1.463 -2.535 0.000) 2.927 4.800 ( -1.899 -3.289 0.000) 3.798 6.318 ( -0.648 -1.122 0.000) 1.295 9.518 ( -3.889 -6.736 0.000) 7.778 10.619 ( 1.707 2.957 0.000) 3.414 26.741 ( 0.237 0.410 0.000) 0.473 27.379 ( 2.602 4.506 0.000) 5.204 33.267 ( -6.056 -10.490 0.000) 12.112 ======================= Grid point 1181 (208/208) ======================= q-point: ( 0.36 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 1.97e-04 2.01e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -3.384 5.861 0.000) 6.768 3.052 ( 0.942 -1.632 0.000) 1.884 3.429 ( -2.989 5.177 0.000) 5.978 4.296 ( -2.654 4.597 0.000) 5.308 4.486 ( 1.759 -3.047 0.000) 3.518 4.766 ( 0.656 -1.136 0.000) 1.312 6.304 ( 1.480 -2.563 0.000) 2.959 9.449 ( 1.920 -3.326 0.000) 3.840 10.649 ( -1.108 1.918 0.000) 2.215 26.746 ( -0.168 0.291 0.000) 0.336 27.426 ( -1.579 2.735 0.000) 3.159 33.159 ( 2.747 -4.757 0.000) 5.493 =================== 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 3/23520 10.0 1889.458 1889.458 1259.070 0.000 -0.000 -0.000 3/23520 20.0 492.685 492.685 360.631 0.000 -0.000 -0.000 3/23520 30.0 191.587 191.587 137.830 0.000 -0.000 -0.000 3/23520 40.0 108.573 108.573 76.831 0.000 -0.000 -0.000 3/23520 50.0 75.533 75.533 52.435 0.000 -0.000 -0.000 3/23520 60.0 58.260 58.260 39.786 -0.000 -0.000 -0.000 3/23520 70.0 47.599 47.599 32.106 -0.000 -0.000 -0.000 3/23520 80.0 40.319 40.319 26.951 -0.000 -0.000 -0.000 3/23520 90.0 35.017 35.017 23.252 -0.000 -0.000 -0.000 3/23520 100.0 30.979 30.979 20.467 -0.000 -0.000 -0.000 3/23520 110.0 27.801 27.801 18.293 -0.000 -0.000 -0.000 3/23520 120.0 25.232 25.232 16.549 -0.000 -0.000 -0.000 3/23520 130.0 23.112 23.112 15.118 -0.000 -0.000 -0.000 3/23520 140.0 21.332 21.332 13.922 -0.000 -0.000 -0.000 3/23520 150.0 19.815 19.815 12.906 -0.000 -0.000 -0.000 3/23520 160.0 18.507 18.507 12.034 -0.000 -0.000 -0.000 3/23520 170.0 17.366 17.366 11.275 -0.000 -0.000 -0.000 3/23520 180.0 16.361 16.361 10.610 -0.000 -0.000 -0.000 3/23520 190.0 15.470 15.470 10.021 -0.000 -0.000 -0.000 3/23520 200.0 14.674 14.674 9.496 -0.000 -0.000 -0.000 3/23520 210.0 13.958 13.958 9.026 -0.000 -0.000 -0.000 3/23520 220.0 13.311 13.311 8.601 -0.000 -0.000 -0.000 3/23520 230.0 12.723 12.723 8.217 -0.000 -0.000 -0.000 3/23520 240.0 12.187 12.187 7.866 -0.000 -0.000 -0.000 3/23520 250.0 11.696 11.696 7.546 -0.000 -0.000 -0.000 3/23520 260.0 11.244 11.244 7.251 -0.000 -0.000 -0.000 3/23520 270.0 10.827 10.827 6.980 -0.000 -0.000 -0.000 3/23520 280.0 10.441 10.441 6.730 -0.000 -0.000 -0.000 3/23520 290.0 10.082 10.082 6.497 -0.000 -0.000 -0.000 3/23520 300.0 9.749 9.749 6.281 -0.000 -0.000 -0.000 3/23520 310.0 9.438 9.438 6.080 -0.000 -0.000 -0.000 3/23520 320.0 9.147 9.147 5.891 -0.000 -0.000 -0.000 3/23520 330.0 8.874 8.874 5.715 -0.000 -0.000 -0.000 3/23520 340.0 8.618 8.618 5.549 -0.000 -0.000 -0.000 3/23520 350.0 8.377 8.377 5.393 -0.000 -0.000 -0.000 3/23520 360.0 8.150 8.150 5.247 -0.000 -0.000 -0.000 3/23520 370.0 7.935 7.935 5.108 -0.000 -0.000 -0.000 3/23520 380.0 7.732 7.732 4.977 -0.000 -0.000 -0.000 3/23520 390.0 7.540 7.540 4.853 -0.000 -0.000 -0.000 3/23520 400.0 7.358 7.358 4.735 -0.000 -0.000 -0.000 3/23520 410.0 7.185 7.185 4.623 -0.000 -0.000 -0.000 3/23520 420.0 7.020 7.020 4.517 -0.000 -0.000 -0.000 3/23520 430.0 6.863 6.863 4.415 -0.000 -0.000 -0.000 3/23520 440.0 6.713 6.713 4.319 -0.000 -0.000 -0.000 3/23520 450.0 6.570 6.570 4.226 -0.000 -0.000 -0.000 3/23520 460.0 6.433 6.433 4.138 -0.000 -0.000 -0.000 3/23520 470.0 6.303 6.303 4.053 -0.000 -0.000 -0.000 3/23520 480.0 6.178 6.178 3.973 -0.000 -0.000 -0.000 3/23520 490.0 6.057 6.057 3.895 -0.000 -0.000 -0.000 3/23520 500.0 5.942 5.942 3.820 -0.000 -0.000 -0.000 3/23520 510.0 5.832 5.832 3.749 -0.000 -0.000 -0.000 3/23520 520.0 5.725 5.725 3.680 -0.000 -0.000 -0.000 3/23520 530.0 5.623 5.623 3.614 -0.000 -0.000 -0.000 3/23520 540.0 5.525 5.525 3.550 -0.000 -0.000 -0.000 3/23520 550.0 5.430 5.430 3.489 -0.000 -0.000 -0.000 3/23520 560.0 5.338 5.338 3.429 -0.000 -0.000 -0.000 3/23520 570.0 5.250 5.250 3.372 -0.000 -0.000 -0.000 3/23520 580.0 5.165 5.165 3.317 -0.000 -0.000 -0.000 3/23520 590.0 5.083 5.083 3.263 -0.000 -0.000 -0.000 3/23520 600.0 5.003 5.003 3.212 -0.000 -0.000 -0.000 3/23520 610.0 4.926 4.926 3.162 -0.000 -0.000 -0.000 3/23520 620.0 4.852 4.852 3.114 -0.000 -0.000 -0.000 3/23520 630.0 4.779 4.779 3.067 -0.000 -0.000 -0.000 3/23520 640.0 4.710 4.710 3.021 -0.000 -0.000 -0.000 3/23520 650.0 4.642 4.642 2.977 -0.000 -0.000 -0.000 3/23520 660.0 4.576 4.576 2.935 -0.000 -0.000 -0.000 3/23520 670.0 4.512 4.512 2.893 -0.000 -0.000 -0.000 3/23520 680.0 4.450 4.450 2.853 -0.000 -0.000 -0.000 3/23520 690.0 4.390 4.390 2.814 -0.000 -0.000 -0.000 3/23520 700.0 4.332 4.332 2.776 -0.000 -0.000 -0.000 3/23520 710.0 4.275 4.275 2.739 -0.000 -0.000 -0.000 3/23520 720.0 4.220 4.220 2.703 -0.000 -0.000 -0.000 3/23520 730.0 4.166 4.166 2.668 -0.000 -0.000 -0.000 3/23520 740.0 4.114 4.114 2.634 -0.000 -0.000 -0.000 3/23520 750.0 4.063 4.063 2.600 -0.000 -0.000 -0.000 3/23520 760.0 4.013 4.013 2.568 -0.000 -0.000 -0.000 3/23520 770.0 3.965 3.965 2.537 -0.000 -0.000 -0.000 3/23520 780.0 3.918 3.918 2.506 -0.000 -0.000 -0.000 3/23520 790.0 3.872 3.872 2.476 -0.000 -0.000 -0.000 3/23520 800.0 3.827 3.827 2.447 -0.000 -0.000 -0.000 3/23520 810.0 3.783 3.783 2.418 -0.000 -0.000 -0.000 3/23520 820.0 3.741 3.741 2.390 -0.000 -0.000 -0.000 3/23520 830.0 3.699 3.699 2.363 -0.000 -0.000 -0.000 3/23520 840.0 3.658 3.658 2.337 -0.000 -0.000 -0.000 3/23520 850.0 3.619 3.619 2.311 -0.000 -0.000 -0.000 3/23520 860.0 3.580 3.580 2.285 -0.000 -0.000 -0.000 3/23520 870.0 3.542 3.542 2.261 -0.000 -0.000 -0.000 3/23520 880.0 3.505 3.505 2.236 -0.000 -0.000 -0.000 3/23520 890.0 3.469 3.469 2.213 -0.000 -0.000 -0.000 3/23520 900.0 3.433 3.433 2.189 -0.000 -0.000 -0.000 3/23520 910.0 3.398 3.398 2.167 -0.000 -0.000 -0.000 3/23520 920.0 3.364 3.364 2.144 -0.000 -0.000 -0.000 3/23520 930.0 3.331 3.331 2.123 -0.000 -0.000 -0.000 3/23520 940.0 3.299 3.299 2.101 -0.000 -0.000 -0.000 3/23520 950.0 3.267 3.267 2.080 -0.000 -0.000 -0.000 3/23520 960.0 3.235 3.235 2.060 -0.000 -0.000 -0.000 3/23520 970.0 3.205 3.205 2.040 -0.000 -0.000 -0.000 3/23520 980.0 3.175 3.175 2.020 -0.000 -0.000 -0.000 3/23520 990.0 3.145 3.145 2.001 -0.000 -0.000 -0.000 3/23520 1000.0 3.117 3.117 1.982 -0.000 -0.000 -0.000 3/23520 Thermal conductivity related properties were written into "kappa-m141410.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:45:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|