----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:38:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.904689660236242 0.000000000000000 0.000000000000000 b -1.952344830118121 3.381560439659014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.036020600000000 Atomic positions (fractional): *1 La 0.33333333333333 0.66666666666667 0.74533234691211 138.905 2 La 0.66666666666667 0.33333333333333 0.25466765308789 138.905 *3 O 0.66666666666667 0.33333333333333 0.85395396313498 15.999 *4 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 5 O 0.33333333333333 0.66666666666667 0.14604603686502 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.904689660236242 0.000000000000000 0.000000000000000 b -1.952344830118121 3.381560439659014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.036020600000000 Atomic positions (fractional): *1 La 0.33333333333333 0.66666666666667 0.74533234691211 138.905 > 1 2 La 0.66666666666667 0.33333333333333 0.25466765308789 138.905 > 2 *3 O 0.66666666666667 0.33333333333333 0.85395396313498 15.999 > 3 *4 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.14604603686502 15.999 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.714068980708726 0.000000000000000 0.000000000000000 b -5.857034490354363 10.144681318977042 0.000000000000000 c 0.000000000000000 0.000000000000000 12.072041199999999 Atomic positions (fractional): *1 La 0.11111111111111 0.22222222222222 0.37266617345606 138.905 > 1 2 La 0.44444444444444 0.22222222222222 0.37266617345606 138.905 > 1 3 La 0.77777777777778 0.22222222222222 0.37266617345606 138.905 > 1 4 La 0.11111111111111 0.55555555555556 0.37266617345606 138.905 > 1 5 La 0.44444444444444 0.55555555555556 0.37266617345606 138.905 > 1 6 La 0.77777777777778 0.55555555555556 0.37266617345606 138.905 > 1 7 La 0.11111111111111 0.88888888888889 0.37266617345606 138.905 > 1 8 La 0.44444444444444 0.88888888888889 0.37266617345606 138.905 > 1 9 La 0.77777777777778 0.88888888888889 0.37266617345606 138.905 > 1 10 La 0.11111111111111 0.22222222222222 0.87266617345606 138.905 > 1 11 La 0.44444444444444 0.22222222222222 0.87266617345606 138.905 > 1 12 La 0.77777777777778 0.22222222222222 0.87266617345606 138.905 > 1 13 La 0.11111111111111 0.55555555555556 0.87266617345606 138.905 > 1 14 La 0.44444444444444 0.55555555555556 0.87266617345606 138.905 > 1 15 La 0.77777777777778 0.55555555555556 0.87266617345606 138.905 > 1 16 La 0.11111111111111 0.88888888888889 0.87266617345606 138.905 > 1 17 La 0.44444444444444 0.88888888888889 0.87266617345606 138.905 > 1 18 La 0.77777777777778 0.88888888888889 0.87266617345606 138.905 > 1 19 La 0.22222222222222 0.11111111111111 0.12733382654394 138.905 > 2 20 La 0.55555555555556 0.11111111111111 0.12733382654394 138.905 > 2 21 La 0.88888888888889 0.11111111111111 0.12733382654394 138.905 > 2 22 La 0.22222222222222 0.44444444444444 0.12733382654394 138.905 > 2 23 La 0.55555555555556 0.44444444444444 0.12733382654394 138.905 > 2 24 La 0.88888888888889 0.44444444444444 0.12733382654394 138.905 > 2 25 La 0.22222222222222 0.77777777777778 0.12733382654394 138.905 > 2 26 La 0.55555555555556 0.77777777777778 0.12733382654394 138.905 > 2 27 La 0.88888888888889 0.77777777777778 0.12733382654394 138.905 > 2 28 La 0.22222222222222 0.11111111111111 0.62733382654394 138.905 > 2 29 La 0.55555555555556 0.11111111111111 0.62733382654394 138.905 > 2 30 La 0.88888888888889 0.11111111111111 0.62733382654394 138.905 > 2 31 La 0.22222222222222 0.44444444444444 0.62733382654394 138.905 > 2 32 La 0.55555555555556 0.44444444444444 0.62733382654394 138.905 > 2 33 La 0.88888888888889 0.44444444444444 0.62733382654394 138.905 > 2 34 La 0.22222222222222 0.77777777777778 0.62733382654394 138.905 > 2 35 La 0.55555555555556 0.77777777777778 0.62733382654394 138.905 > 2 36 La 0.88888888888889 0.77777777777778 0.62733382654394 138.905 > 2 *37 O 0.22222222222222 0.11111111111111 0.42697698156749 15.999 > 3 38 O 0.55555555555556 0.11111111111111 0.42697698156749 15.999 > 3 39 O 0.88888888888889 0.11111111111111 0.42697698156749 15.999 > 3 40 O 0.22222222222222 0.44444444444444 0.42697698156749 15.999 > 3 41 O 0.55555555555556 0.44444444444444 0.42697698156749 15.999 > 3 42 O 0.88888888888889 0.44444444444444 0.42697698156749 15.999 > 3 43 O 0.22222222222222 0.77777777777778 0.42697698156749 15.999 > 3 44 O 0.55555555555556 0.77777777777778 0.42697698156749 15.999 > 3 45 O 0.88888888888889 0.77777777777778 0.42697698156749 15.999 > 3 46 O 0.22222222222222 0.11111111111111 0.92697698156749 15.999 > 3 47 O 0.55555555555556 0.11111111111111 0.92697698156749 15.999 > 3 48 O 0.88888888888889 0.11111111111111 0.92697698156749 15.999 > 3 49 O 0.22222222222222 0.44444444444444 0.92697698156749 15.999 > 3 50 O 0.55555555555556 0.44444444444444 0.92697698156749 15.999 > 3 51 O 0.88888888888889 0.44444444444444 0.92697698156749 15.999 > 3 52 O 0.22222222222222 0.77777777777778 0.92697698156749 15.999 > 3 53 O 0.55555555555556 0.77777777777778 0.92697698156749 15.999 > 3 54 O 0.88888888888889 0.77777777777778 0.92697698156749 15.999 > 3 *55 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 4 56 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 4 57 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 4 58 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 4 59 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 4 60 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 4 61 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 4 62 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 4 63 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 4 64 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 4 65 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 4 66 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 4 67 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 4 68 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 4 69 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 4 70 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 4 71 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 4 72 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 4 73 O 0.11111111111111 0.22222222222222 0.07302301843251 15.999 > 5 74 O 0.44444444444444 0.22222222222222 0.07302301843251 15.999 > 5 75 O 0.77777777777778 0.22222222222222 0.07302301843251 15.999 > 5 76 O 0.11111111111111 0.55555555555556 0.07302301843251 15.999 > 5 77 O 0.44444444444444 0.55555555555556 0.07302301843251 15.999 > 5 78 O 0.77777777777778 0.55555555555556 0.07302301843251 15.999 > 5 79 O 0.11111111111111 0.88888888888889 0.07302301843251 15.999 > 5 80 O 0.44444444444444 0.88888888888889 0.07302301843251 15.999 > 5 81 O 0.77777777777778 0.88888888888889 0.07302301843251 15.999 > 5 82 O 0.11111111111111 0.22222222222222 0.57302301843251 15.999 > 5 83 O 0.44444444444444 0.22222222222222 0.57302301843251 15.999 > 5 84 O 0.77777777777778 0.22222222222222 0.57302301843251 15.999 > 5 85 O 0.11111111111111 0.55555555555556 0.57302301843251 15.999 > 5 86 O 0.44444444444444 0.55555555555556 0.57302301843251 15.999 > 5 87 O 0.77777777777778 0.55555555555556 0.57302301843251 15.999 > 5 88 O 0.11111111111111 0.88888888888889 0.57302301843251 15.999 > 5 89 O 0.44444444444444 0.88888888888889 0.57302301843251 15.999 > 5 90 O 0.77777777777778 0.88888888888889 0.57302301843251 15.999 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8935654 0.0000000 0.0000000 0.0000000 4.8935654 0.0000000 0.0000000 0.0000000 4.8236941 -------------------------- Born effective charges -------------------------- 1 La 4.2172240 0.0000000 0.0000000 -0.0000000 4.2172240 0.0000000 0.0000000 0.0000000 3.8502497 2 La 4.2172240 0.0000000 0.0000000 -0.0000000 4.2172240 0.0000000 0.0000000 0.0000000 3.8502497 3 O -2.8555808 -0.0000000 0.0000000 0.0000000 -2.8555808 0.0000000 0.0000000 0.0000000 -2.5610598 4 O -2.7232865 -0.0000000 0.0000000 -0.0000000 -2.7232865 0.0000000 0.0000000 0.0000000 -2.5783798 5 O -2.8555808 -0.0000000 0.0000000 0.0000000 -2.8555808 0.0000000 0.0000000 0.0000000 -2.5610598 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.123 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.132 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:38:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:38:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.904689660236242 0.000000000000000 0.000000000000000 b -1.952344830118121 3.381560439659014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.036020600000000 Atomic positions (fractional): 1 La 0.33333333333333 0.66666666666667 0.74533234691211 138.905 2 La 0.66666666666667 0.33333333333333 0.25466765308789 138.905 3 O 0.66666666666667 0.33333333333333 0.85395396313498 15.999 4 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 5 O 0.33333333333333 0.66666666666667 0.14604603686502 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.714068980708726 0.000000000000000 0.000000000000000 b -5.857034490354363 10.144681318977042 0.000000000000000 c 0.000000000000000 0.000000000000000 12.072041199999999 Atomic positions (fractional): 1 La 0.11111111111111 0.22222222222222 0.37266617345606 138.905 > 1 2 La 0.44444444444444 0.22222222222222 0.37266617345606 138.905 > 1 3 La 0.77777777777778 0.22222222222222 0.37266617345606 138.905 > 1 4 La 0.11111111111111 0.55555555555556 0.37266617345606 138.905 > 1 5 La 0.44444444444444 0.55555555555556 0.37266617345606 138.905 > 1 6 La 0.77777777777778 0.55555555555556 0.37266617345606 138.905 > 1 7 La 0.11111111111111 0.88888888888889 0.37266617345606 138.905 > 1 8 La 0.44444444444444 0.88888888888889 0.37266617345606 138.905 > 1 9 La 0.77777777777778 0.88888888888889 0.37266617345606 138.905 > 1 10 La 0.11111111111111 0.22222222222222 0.87266617345606 138.905 > 1 11 La 0.44444444444444 0.22222222222222 0.87266617345606 138.905 > 1 12 La 0.77777777777778 0.22222222222222 0.87266617345606 138.905 > 1 13 La 0.11111111111111 0.55555555555556 0.87266617345606 138.905 > 1 14 La 0.44444444444444 0.55555555555556 0.87266617345606 138.905 > 1 15 La 0.77777777777778 0.55555555555556 0.87266617345606 138.905 > 1 16 La 0.11111111111111 0.88888888888889 0.87266617345606 138.905 > 1 17 La 0.44444444444444 0.88888888888889 0.87266617345606 138.905 > 1 18 La 0.77777777777778 0.88888888888889 0.87266617345606 138.905 > 1 19 La 0.22222222222222 0.11111111111111 0.12733382654394 138.905 > 19 20 La 0.55555555555556 0.11111111111111 0.12733382654394 138.905 > 19 21 La 0.88888888888889 0.11111111111111 0.12733382654394 138.905 > 19 22 La 0.22222222222222 0.44444444444444 0.12733382654394 138.905 > 19 23 La 0.55555555555556 0.44444444444444 0.12733382654394 138.905 > 19 24 La 0.88888888888889 0.44444444444444 0.12733382654394 138.905 > 19 25 La 0.22222222222222 0.77777777777778 0.12733382654394 138.905 > 19 26 La 0.55555555555556 0.77777777777778 0.12733382654394 138.905 > 19 27 La 0.88888888888889 0.77777777777778 0.12733382654394 138.905 > 19 28 La 0.22222222222222 0.11111111111111 0.62733382654394 138.905 > 19 29 La 0.55555555555556 0.11111111111111 0.62733382654394 138.905 > 19 30 La 0.88888888888889 0.11111111111111 0.62733382654394 138.905 > 19 31 La 0.22222222222222 0.44444444444444 0.62733382654394 138.905 > 19 32 La 0.55555555555556 0.44444444444444 0.62733382654394 138.905 > 19 33 La 0.88888888888889 0.44444444444444 0.62733382654394 138.905 > 19 34 La 0.22222222222222 0.77777777777778 0.62733382654394 138.905 > 19 35 La 0.55555555555556 0.77777777777778 0.62733382654394 138.905 > 19 36 La 0.88888888888889 0.77777777777778 0.62733382654394 138.905 > 19 37 O 0.22222222222222 0.11111111111111 0.42697698156749 15.999 > 37 38 O 0.55555555555556 0.11111111111111 0.42697698156749 15.999 > 37 39 O 0.88888888888889 0.11111111111111 0.42697698156749 15.999 > 37 40 O 0.22222222222222 0.44444444444444 0.42697698156749 15.999 > 37 41 O 0.55555555555556 0.44444444444444 0.42697698156749 15.999 > 37 42 O 0.88888888888889 0.44444444444444 0.42697698156749 15.999 > 37 43 O 0.22222222222222 0.77777777777778 0.42697698156749 15.999 > 37 44 O 0.55555555555556 0.77777777777778 0.42697698156749 15.999 > 37 45 O 0.88888888888889 0.77777777777778 0.42697698156749 15.999 > 37 46 O 0.22222222222222 0.11111111111111 0.92697698156749 15.999 > 37 47 O 0.55555555555556 0.11111111111111 0.92697698156749 15.999 > 37 48 O 0.88888888888889 0.11111111111111 0.92697698156749 15.999 > 37 49 O 0.22222222222222 0.44444444444444 0.92697698156749 15.999 > 37 50 O 0.55555555555556 0.44444444444444 0.92697698156749 15.999 > 37 51 O 0.88888888888889 0.44444444444444 0.92697698156749 15.999 > 37 52 O 0.22222222222222 0.77777777777778 0.92697698156749 15.999 > 37 53 O 0.55555555555556 0.77777777777778 0.92697698156749 15.999 > 37 54 O 0.88888888888889 0.77777777777778 0.92697698156749 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.07302301843251 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.07302301843251 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.07302301843251 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.07302301843251 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.07302301843251 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.07302301843251 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.07302301843251 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.07302301843251 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.07302301843251 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.57302301843251 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.57302301843251 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.57302301843251 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.57302301843251 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.57302301843251 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.57302301843251 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.57302301843251 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.57302301843251 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.57302301843251 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8935654 0.0000000 0.0000000 0.0000000 4.8935654 0.0000000 0.0000000 0.0000000 4.8236941 -------------------------- Born effective charges -------------------------- 1 La 4.2172240 0.0000000 0.0000000 -0.0000000 4.2172240 0.0000000 0.0000000 0.0000000 3.8502497 2 La 4.2172240 0.0000000 0.0000000 -0.0000000 4.2172240 0.0000000 0.0000000 0.0000000 3.8502497 3 O -2.8555808 -0.0000000 0.0000000 0.0000000 -2.8555808 0.0000000 0.0000000 0.0000000 -2.5610598 4 O -2.7232865 -0.0000000 0.0000000 -0.0000000 -2.7232865 0.0000000 0.0000000 0.0000000 -2.5783798 5 O -2.8555808 -0.0000000 0.0000000 0.0000000 -2.8555808 0.0000000 0.0000000 0.0000000 -2.5610598 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:38:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:38:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.904689660236242 0.000000000000000 0.000000000000000 b -1.952344830118121 3.381560439659014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.036020600000000 Atomic positions (fractional): 1 La 0.33333333333333 0.66666666666667 0.74533234691211 138.905 2 La 0.66666666666667 0.33333333333333 0.25466765308789 138.905 3 O 0.66666666666667 0.33333333333333 0.85395396313498 15.999 4 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 5 O 0.33333333333333 0.66666666666667 0.14604603686502 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.714068980708726 0.000000000000000 0.000000000000000 b -5.857034490354363 10.144681318977042 0.000000000000000 c 0.000000000000000 0.000000000000000 12.072041199999999 Atomic positions (fractional): 1 La 0.11111111111111 0.22222222222222 0.37266617345606 138.905 > 1 2 La 0.44444444444444 0.22222222222222 0.37266617345606 138.905 > 1 3 La 0.77777777777778 0.22222222222222 0.37266617345606 138.905 > 1 4 La 0.11111111111111 0.55555555555556 0.37266617345606 138.905 > 1 5 La 0.44444444444444 0.55555555555556 0.37266617345606 138.905 > 1 6 La 0.77777777777778 0.55555555555556 0.37266617345606 138.905 > 1 7 La 0.11111111111111 0.88888888888889 0.37266617345606 138.905 > 1 8 La 0.44444444444444 0.88888888888889 0.37266617345606 138.905 > 1 9 La 0.77777777777778 0.88888888888889 0.37266617345606 138.905 > 1 10 La 0.11111111111111 0.22222222222222 0.87266617345606 138.905 > 1 11 La 0.44444444444444 0.22222222222222 0.87266617345606 138.905 > 1 12 La 0.77777777777778 0.22222222222222 0.87266617345606 138.905 > 1 13 La 0.11111111111111 0.55555555555556 0.87266617345606 138.905 > 1 14 La 0.44444444444444 0.55555555555556 0.87266617345606 138.905 > 1 15 La 0.77777777777778 0.55555555555556 0.87266617345606 138.905 > 1 16 La 0.11111111111111 0.88888888888889 0.87266617345606 138.905 > 1 17 La 0.44444444444444 0.88888888888889 0.87266617345606 138.905 > 1 18 La 0.77777777777778 0.88888888888889 0.87266617345606 138.905 > 1 19 La 0.22222222222222 0.11111111111111 0.12733382654394 138.905 > 19 20 La 0.55555555555556 0.11111111111111 0.12733382654394 138.905 > 19 21 La 0.88888888888889 0.11111111111111 0.12733382654394 138.905 > 19 22 La 0.22222222222222 0.44444444444444 0.12733382654394 138.905 > 19 23 La 0.55555555555556 0.44444444444444 0.12733382654394 138.905 > 19 24 La 0.88888888888889 0.44444444444444 0.12733382654394 138.905 > 19 25 La 0.22222222222222 0.77777777777778 0.12733382654394 138.905 > 19 26 La 0.55555555555556 0.77777777777778 0.12733382654394 138.905 > 19 27 La 0.88888888888889 0.77777777777778 0.12733382654394 138.905 > 19 28 La 0.22222222222222 0.11111111111111 0.62733382654394 138.905 > 19 29 La 0.55555555555556 0.11111111111111 0.62733382654394 138.905 > 19 30 La 0.88888888888889 0.11111111111111 0.62733382654394 138.905 > 19 31 La 0.22222222222222 0.44444444444444 0.62733382654394 138.905 > 19 32 La 0.55555555555556 0.44444444444444 0.62733382654394 138.905 > 19 33 La 0.88888888888889 0.44444444444444 0.62733382654394 138.905 > 19 34 La 0.22222222222222 0.77777777777778 0.62733382654394 138.905 > 19 35 La 0.55555555555556 0.77777777777778 0.62733382654394 138.905 > 19 36 La 0.88888888888889 0.77777777777778 0.62733382654394 138.905 > 19 37 O 0.22222222222222 0.11111111111111 0.42697698156749 15.999 > 37 38 O 0.55555555555556 0.11111111111111 0.42697698156749 15.999 > 37 39 O 0.88888888888889 0.11111111111111 0.42697698156749 15.999 > 37 40 O 0.22222222222222 0.44444444444444 0.42697698156749 15.999 > 37 41 O 0.55555555555556 0.44444444444444 0.42697698156749 15.999 > 37 42 O 0.88888888888889 0.44444444444444 0.42697698156749 15.999 > 37 43 O 0.22222222222222 0.77777777777778 0.42697698156749 15.999 > 37 44 O 0.55555555555556 0.77777777777778 0.42697698156749 15.999 > 37 45 O 0.88888888888889 0.77777777777778 0.42697698156749 15.999 > 37 46 O 0.22222222222222 0.11111111111111 0.92697698156749 15.999 > 37 47 O 0.55555555555556 0.11111111111111 0.92697698156749 15.999 > 37 48 O 0.88888888888889 0.11111111111111 0.92697698156749 15.999 > 37 49 O 0.22222222222222 0.44444444444444 0.92697698156749 15.999 > 37 50 O 0.55555555555556 0.44444444444444 0.92697698156749 15.999 > 37 51 O 0.88888888888889 0.44444444444444 0.92697698156749 15.999 > 37 52 O 0.22222222222222 0.77777777777778 0.92697698156749 15.999 > 37 53 O 0.55555555555556 0.77777777777778 0.92697698156749 15.999 > 37 54 O 0.88888888888889 0.77777777777778 0.92697698156749 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.07302301843251 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.07302301843251 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.07302301843251 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.07302301843251 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.07302301843251 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.07302301843251 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.07302301843251 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.07302301843251 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.07302301843251 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.57302301843251 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.57302301843251 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.57302301843251 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.57302301843251 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.57302301843251 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.57302301843251 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.57302301843251 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.57302301843251 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.57302301843251 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8935654 0.0000000 0.0000000 0.0000000 4.8935654 0.0000000 0.0000000 0.0000000 4.8236941 -------------------------- Born effective charges -------------------------- 1 La 4.2172240 0.0000000 0.0000000 -0.0000000 4.2172240 0.0000000 0.0000000 0.0000000 3.8502497 2 La 4.2172240 0.0000000 0.0000000 -0.0000000 4.2172240 0.0000000 0.0000000 0.0000000 3.8502497 3 O -2.8555808 -0.0000000 0.0000000 0.0000000 -2.8555808 0.0000000 0.0000000 0.0000000 -2.5610598 4 O -2.7232865 -0.0000000 0.0000000 -0.0000000 -2.7232865 0.0000000 0.0000000 0.0000000 -2.5783798 5 O -2.8555808 -0.0000000 0.0000000 0.0000000 -2.8555808 0.0000000 0.0000000 0.0000000 -2.5610598 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.96, Number of G-points: 299, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 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 3.121 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.848 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 11.695 ( 0.000 0.000 0.000) 0.000 11.893 ( 0.000 0.000 0.000) 0.000 11.893 ( 0.000 0.000 0.000) 0.000 13.158 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 18.232 10.526 -18.100) 27.764 0.593 ( 25.760 14.873 -13.270) 32.571 1.089 ( 46.943 27.102 14.979) 56.236 3.110 ( -0.699 -0.404 1.328) 1.554 3.223 ( 8.749 5.051 -7.269) 12.446 5.728 ( 3.573 2.063 0.742) 4.192 5.736 ( -2.752 -1.589 -0.016) 3.178 5.937 ( 7.759 4.480 1.343) 9.060 8.543 ( -6.777 -3.913 -1.942) 8.063 10.870 ( -2.300 -1.328 -0.047) 2.657 11.464 ( -30.863 -17.819 0.834) 35.647 11.662 ( -2.944 -1.700 -0.805) 3.493 11.879 ( -1.172 -0.677 -0.036) 1.354 13.469 ( 20.722 11.964 -2.375) 24.046 16.514 ( -3.163 -1.826 3.361) 4.963 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 18.606 10.742 -16.508) 27.094 1.166 ( 24.416 14.096 -13.087) 31.083 2.105 ( 41.278 23.832 17.501) 50.776 3.109 ( 1.077 0.622 2.425) 2.725 3.510 ( 16.465 9.506 -13.325) 23.216 5.644 ( -5.244 -3.028 -0.067) 6.056 5.841 ( 6.058 3.498 1.035) 7.072 6.191 ( 14.112 8.147 1.893) 16.404 8.320 ( -12.596 -7.272 -5.269) 15.469 10.683 ( -35.601 -20.554 0.536) 41.112 10.784 ( -5.534 -3.195 0.311) 6.397 11.560 ( -6.095 -3.519 -0.838) 7.088 11.848 ( -1.295 -0.747 -0.271) 1.519 13.929 ( 18.388 10.616 -3.307) 21.489 16.408 ( -6.127 -3.537 6.563) 9.650 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 18.346 10.592 -14.218) 25.513 1.698 ( 22.255 12.849 -12.970) 28.785 2.899 ( 26.999 15.588 19.697) 36.877 3.175 ( 4.842 2.796 3.032) 6.361 3.997 ( 26.877 15.517 -16.358) 35.082 5.503 ( -6.960 -4.019 0.112) 8.038 5.994 ( 7.218 4.167 0.799) 8.372 6.543 ( 15.430 8.909 1.249) 17.861 7.989 ( -15.635 -9.027 -10.816) 21.046 9.906 ( -31.640 -18.267 2.851) 36.645 10.610 ( -9.783 -5.648 1.004) 11.341 11.385 ( -9.179 -5.299 -0.791) 10.628 11.832 ( 0.128 0.074 -0.612) 0.629 14.288 ( 13.228 7.637 -4.712) 15.984 16.237 ( -8.780 -5.069 9.609) 13.969 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 16.722 9.654 -11.465) 22.456 2.177 ( 19.844 11.457 -13.292) 26.490 3.324 ( 7.874 4.546 3.031) 9.584 3.337 ( 12.808 7.395 18.716) 23.854 4.682 ( 30.087 17.371 -17.136) 38.738 5.349 ( -5.159 -2.979 3.308) 6.814 6.162 ( 7.439 4.295 0.319) 8.595 6.759 ( -1.204 -0.695 -4.368) 4.584 7.719 ( -3.648 -2.106 -12.699) 13.379 9.280 ( -22.849 -13.192 7.212) 27.351 10.342 ( -13.562 -7.830 1.478) 15.729 11.148 ( -11.432 -6.600 -0.397) 13.206 11.859 ( 2.206 1.274 -0.703) 2.643 14.542 ( 9.381 5.416 -7.241) 13.030 16.013 ( -10.748 -6.206 12.450) 17.579 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 13.425 7.751 -8.380) 17.622 2.602 ( 17.498 10.102 -14.684) 24.977 3.512 ( 8.219 4.745 2.503) 9.815 3.533 ( 4.990 2.881 20.725) 21.511 5.022 ( -2.871 -1.657 -18.251) 18.549 5.544 ( 24.005 13.859 5.657) 28.290 6.328 ( 7.089 4.093 -0.029) 8.186 6.450 ( -21.339 -12.320 -14.295) 28.486 7.864 ( 12.186 7.036 -5.808) 15.223 8.871 ( -13.294 -7.675 9.209) 17.901 10.012 ( -14.857 -8.578 1.385) 17.212 10.879 ( -11.831 -6.831 0.290) 13.665 11.926 ( 3.489 2.014 -0.478) 4.057 14.727 ( 7.115 4.108 -10.353) 13.216 15.759 ( -11.198 -6.465 14.645) 19.536 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 8.669 5.005 -5.081) 11.226 2.971 ( 14.758 8.521 -17.742) 24.600 3.578 ( -0.875 -0.505 24.682) 24.702 3.678 ( 5.934 3.426 1.616) 7.040 4.898 ( -5.582 -3.223 -11.856) 13.495 5.958 ( -18.566 -10.719 -14.178) 25.702 6.071 ( 18.482 10.671 1.577) 21.399 6.478 ( 5.756 3.323 -0.095) 6.647 8.132 ( 9.940 5.739 -2.229) 11.692 8.658 ( -5.900 -3.406 6.582) 9.473 9.696 ( -12.135 -7.006 0.875) 14.040 10.632 ( -9.276 -5.356 0.831) 10.743 12.005 ( 3.144 1.815 -0.196) 3.636 14.870 ( 5.435 3.138 -12.205) 13.724 15.521 ( -9.305 -5.372 14.894) 18.365 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 2.992 1.727 -1.698) 3.849 3.262 ( 10.175 5.875 -19.811) 23.034 3.500 ( -5.435 -3.138 23.276) 24.107 3.771 ( 2.125 1.227 0.553) 2.516 4.805 ( -2.222 -1.283 -4.938) 5.565 5.642 ( -7.511 -4.337 -5.406) 10.220 6.373 ( 6.940 4.007 0.159) 8.015 6.574 ( 2.374 1.370 -0.030) 2.741 8.287 ( 3.455 1.994 -0.117) 3.991 8.579 ( -1.480 -0.854 1.796) 2.479 9.495 ( -4.820 -2.783 0.279) 5.572 10.481 ( -3.556 -2.053 0.498) 4.137 12.057 ( 1.258 0.726 -0.039) 1.453 14.967 ( 2.654 1.533 -7.453) 8.059 15.359 ( -4.206 -2.428 8.351) 9.660 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 8.935 15.476 0.000) 17.871 1.143 ( 15.605 27.028 0.000) 31.209 1.825 ( 24.792 42.940 0.000) 49.583 3.233 ( 3.996 6.921 0.000) 7.992 3.283 ( 4.222 7.313 0.000) 8.444 5.674 ( -2.668 -4.622 0.000) 5.337 5.808 ( 3.361 5.822 0.000) 6.722 6.114 ( 7.598 13.161 0.000) 15.196 8.391 ( -6.556 -11.356 0.000) 13.113 10.810 ( -4.397 -7.615 0.000) 8.793 10.908 ( -18.581 -32.182 0.000) 37.161 11.591 ( -3.125 -5.413 0.000) 6.251 11.852 ( -0.841 -1.457 0.000) 1.682 13.819 ( 11.563 20.029 0.000) 23.127 16.440 ( -3.214 -5.567 0.000) 6.428 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 20.913 8.155 -9.195) 24.258 1.633 ( 12.442 24.943 -7.221) 28.794 2.625 ( 25.278 25.916 9.910) 37.534 3.294 ( -5.184 17.750 7.753) 20.051 3.641 ( 26.156 5.883 -13.843) 30.172 5.557 ( -4.914 -5.665 0.000) 7.499 5.947 ( 5.130 6.994 0.353) 8.681 6.434 ( 12.057 16.042 0.988) 20.092 8.106 ( -11.557 -14.206 -4.694) 18.905 10.159 ( -25.235 -30.415 0.886) 39.531 10.704 ( -6.606 -5.285 0.404) 8.470 11.450 ( -5.979 -7.469 -0.414) 9.577 11.831 ( -0.208 -0.520 -0.284) 0.628 14.183 ( 10.873 13.584 -2.266) 17.546 16.298 ( -5.849 -7.525 4.651) 10.605 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 21.472 6.021 -10.675) 24.724 2.068 ( 12.597 20.103 -9.222) 25.453 3.127 ( 14.270 9.397 8.362) 19.023 3.438 ( -0.304 19.918 11.210) 22.858 4.273 ( 34.050 13.769 -14.847) 39.616 5.405 ( -5.780 -5.551 0.832) 8.057 6.108 ( 5.450 6.876 -0.070) 8.775 6.780 ( 7.051 14.596 -0.033) 16.210 7.757 ( -9.887 -14.144 -10.272) 20.083 9.489 ( -21.442 -22.371 4.014) 31.246 10.491 ( -11.414 -6.611 1.010) 13.229 11.242 ( -8.665 -9.045 -0.346) 12.530 11.844 ( 1.337 1.449 -0.562) 2.050 14.453 ( 8.380 8.285 -4.711) 12.691 16.096 ( -7.999 -9.078 8.594) 14.841 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 18.549 4.237 -9.597) 21.310 2.462 ( 13.364 15.036 -10.391) 22.642 3.385 ( 8.624 5.976 6.118) 12.146 3.629 ( 0.162 17.094 14.014) 22.105 4.911 ( 19.915 4.854 -20.585) 29.050 5.332 ( 6.981 2.859 7.882) 10.910 6.256 ( 4.765 4.143 -1.540) 6.499 6.760 ( -19.175 0.730 -8.552) 21.008 7.686 ( 11.854 -1.011 -6.016) 13.331 9.011 ( -14.105 -12.581 6.981) 20.149 10.194 ( -14.831 -7.221 1.277) 16.544 10.985 ( -10.206 -9.871 0.124) 14.199 11.905 ( 2.631 3.580 -0.508) 4.471 14.645 ( 6.997 4.584 -7.831) 11.459 15.853 ( -9.238 -9.793 11.813) 17.911 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 14.041 1.323 -7.085) 15.783 2.822 ( 13.705 10.878 -12.395) 21.443 3.541 ( 3.524 3.255 9.582) 10.716 3.773 ( -1.975 15.660 13.144) 20.540 4.944 ( -3.698 -4.973 -14.486) 15.756 5.766 ( 24.677 7.806 1.417) 25.920 6.202 ( -16.322 -7.890 -13.204) 22.428 6.493 ( -3.853 6.938 -0.139) 7.938 7.957 ( 14.898 2.328 -1.386) 15.143 8.750 ( -7.916 -3.243 5.970) 10.431 9.868 ( -14.821 -6.091 1.060) 16.059 10.717 ( -9.282 -9.495 0.752) 13.299 11.993 ( 2.460 4.892 -0.241) 5.482 14.792 ( 6.418 2.278 -10.706) 12.688 15.602 ( -8.679 -9.325 13.715) 18.718 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 8.919 -2.420 -3.712) 9.959 3.140 ( 12.549 7.914 -15.512) 21.465 3.547 ( -4.054 -1.020 16.619) 17.137 3.874 ( -3.550 13.984 6.641) 15.882 4.841 ( -3.347 -2.040 -9.000) 9.816 5.820 ( -16.125 -2.196 -10.462) 19.347 6.169 ( 16.161 -0.831 0.475) 16.190 6.574 ( 2.515 4.961 1.028) 5.657 8.178 ( 9.553 -0.940 0.708) 9.625 8.651 ( -4.725 3.352 2.116) 6.168 9.602 ( -10.232 -2.584 0.572) 10.569 10.506 ( -4.913 -7.404 0.872) 8.929 12.071 ( 0.645 4.856 -0.046) 4.899 14.909 ( 5.277 0.808 -10.618) 11.884 15.392 ( -5.475 -7.554 12.172) 15.336 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 3.465 -6.002 0.000) 6.931 3.395 ( -2.918 5.053 0.000) 5.835 3.397 ( 2.445 -4.235 -0.000) 4.890 3.914 ( -6.724 11.646 -0.000) 13.448 4.802 ( -0.526 0.911 0.000) 1.052 5.664 ( -3.788 6.560 -0.000) 7.575 6.302 ( 5.348 -9.263 0.000) 10.697 6.627 ( -1.241 2.149 0.000) 2.482 8.256 ( 2.827 -4.896 -0.000) 5.653 8.630 ( -3.424 5.931 0.000) 6.849 9.497 ( -1.589 2.753 0.000) 3.179 10.425 ( 2.098 -3.634 -0.000) 4.196 12.102 ( -2.097 3.631 -0.000) 4.193 14.966 ( 0.938 -1.625 0.000) 1.876 15.298 ( 2.037 -3.528 -0.000) 4.074 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 9.480 16.421 0.000) 18.961 2.071 ( 11.315 19.597 0.000) 22.629 3.047 ( 9.802 16.978 0.000) 19.605 3.643 ( 6.288 10.891 0.000) 12.576 3.937 ( 16.845 29.177 0.000) 33.691 5.428 ( -4.094 -7.091 0.000) 8.188 6.098 ( 4.531 7.848 0.000) 9.063 6.794 ( 11.231 19.453 0.000) 22.463 7.772 ( -11.074 -19.182 0.000) 22.149 9.562 ( -16.394 -28.396 0.000) 32.789 10.564 ( -5.308 -9.193 0.000) 10.615 11.270 ( -6.163 -10.674 0.000) 12.325 11.839 ( 0.897 1.553 0.000) 1.793 14.424 ( 5.999 10.391 0.000) 11.999 16.117 ( -6.103 -10.570 0.000) 12.206 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 14.461 10.097 -4.885) 18.301 2.421 ( 9.819 15.478 -3.591) 18.679 3.330 ( 7.860 11.030 2.290) 13.737 3.826 ( -0.075 18.273 9.017) 20.377 4.571 ( 25.419 15.718 -10.478) 31.670 5.308 ( -1.962 -3.177 1.845) 4.165 6.238 ( 3.522 5.688 -0.894) 6.749 7.080 ( -8.518 13.493 -2.468) 16.147 7.453 ( 4.968 -14.866 -2.719) 15.909 9.092 ( -11.868 -16.385 2.432) 20.378 10.338 ( -10.295 -9.140 0.504) 13.776 11.034 ( -8.262 -12.014 0.103) 14.581 11.898 ( 2.661 4.145 -0.234) 4.931 14.593 ( 4.846 5.729 -3.055) 8.102 15.888 ( -7.597 -11.744 4.684) 14.751 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 13.799 4.429 -6.199) 15.762 2.723 ( 10.459 11.272 -5.471) 16.321 3.534 ( 4.419 8.210 3.381) 9.918 3.996 ( -2.424 19.724 13.113) 23.809 4.895 ( 4.546 -4.280 -15.794) 16.983 5.463 ( 17.753 8.708 3.691) 20.115 6.305 ( -1.557 1.228 -5.784) 6.115 6.757 ( -20.621 -2.386 -4.177) 21.175 7.688 ( 17.741 1.498 1.274) 17.850 8.842 ( -6.252 -3.537 2.893) 7.744 10.048 ( -13.198 -7.812 0.689) 15.352 10.762 ( -8.827 -12.588 0.612) 15.386 12.003 ( 3.191 6.409 -0.150) 7.161 14.714 ( 4.933 2.522 -6.454) 8.506 15.637 ( -7.853 -11.862 8.429) 16.536 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 10.311 -0.593 -4.840) 11.406 3.005 ( 11.548 7.650 -7.295) 15.655 3.617 ( -2.021 3.278 6.411) 7.479 4.121 ( -5.350 18.933 11.891) 22.989 4.859 ( -1.076 -3.017 -12.102) 12.519 5.851 ( 17.928 0.966 -0.940) 17.979 6.120 ( -16.998 -0.287 -11.433) 20.487 6.586 ( -0.526 1.936 4.033) 4.504 7.962 ( 13.472 -1.383 2.113) 13.706 8.779 ( -3.898 6.257 0.801) 7.415 9.764 ( -11.907 -4.657 0.546) 12.797 10.505 ( -6.315 -11.978 1.053) 13.582 12.116 ( 1.585 7.369 0.033) 7.538 14.819 ( 5.509 0.617 -8.763) 10.369 15.401 ( -6.245 -10.775 10.178) 16.083 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 5.906 -4.598 -1.793) 7.696 3.256 ( 10.257 3.510 -7.516) 13.191 3.536 ( -7.420 -0.399 7.718) 10.714 4.186 ( -7.793 16.977 4.374) 19.185 4.830 ( -1.198 0.830 -4.740) 4.959 5.883 ( -12.159 8.355 -5.593) 15.778 6.065 ( 10.717 -8.883 0.454) 13.928 6.633 ( 2.093 0.758 1.637) 2.764 8.109 ( 7.655 -5.667 1.133) 9.591 8.793 ( -5.176 10.630 -0.295) 11.827 9.583 ( -5.927 0.246 0.217) 5.936 10.340 ( 0.118 -9.442 0.601) 9.462 12.188 ( -1.586 6.670 0.050) 6.856 14.907 ( 4.226 -0.851 -6.059) 7.436 15.233 ( -1.453 -8.223 6.552) 10.615 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 6.283 10.882 0.000) 12.565 2.689 ( 7.053 12.216 0.000) 14.106 3.538 ( 5.399 9.351 0.000) 10.798 4.149 ( 8.348 14.459 0.000) 16.696 4.791 ( 2.521 4.367 0.000) 5.042 5.361 ( 5.759 9.975 0.000) 11.518 6.322 ( 1.615 2.796 0.000) 3.229 6.983 ( -10.841 -18.778 0.000) 21.683 7.487 ( 8.028 13.905 0.000) 16.056 8.880 ( -2.819 -4.883 0.000) 5.639 10.128 ( -6.910 -11.969 0.000) 13.821 10.775 ( -8.101 -14.032 0.000) 16.202 12.007 ( 3.906 6.765 0.000) 7.811 14.684 ( 2.164 3.748 0.000) 4.328 15.644 ( -7.360 -12.748 0.000) 14.720 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 7.098 4.382 -2.387) 8.676 2.917 ( 7.825 8.826 -2.049) 11.972 3.665 ( 0.778 3.952 1.621) 4.342 4.380 ( -0.852 18.350 9.429) 20.649 4.810 ( 2.343 -3.304 -9.899) 10.696 5.615 ( 11.383 5.715 0.582) 12.750 6.335 ( -4.795 2.533 -7.130) 8.958 6.645 ( -8.915 -8.129 3.360) 12.524 7.746 ( 10.803 3.808 1.411) 11.541 8.878 ( 0.434 6.530 0.114) 6.545 9.884 ( -9.021 -8.630 0.153) 12.485 10.493 ( -7.844 -14.582 0.562) 16.568 12.150 ( 3.618 8.060 0.046) 8.834 14.753 ( 3.085 1.646 -3.390) 4.870 15.398 ( -6.755 -12.021 3.940) 14.341 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 5.218 -0.555 -2.062) 5.638 3.135 ( 8.870 5.977 -3.336) 11.204 3.630 ( -5.070 -2.329 3.406) 6.537 4.487 ( -6.496 17.340 8.024) 20.180 4.839 ( 1.716 0.933 -8.395) 8.620 5.801 ( 10.020 -5.572 0.213) 11.467 6.196 ( -13.284 7.672 -8.499) 17.537 6.580 ( 3.280 -1.918 5.299) 6.521 7.914 ( 8.548 -3.327 1.245) 9.257 8.979 ( -1.499 13.308 -0.563) 13.404 9.680 ( -6.856 -3.859 0.066) 7.868 10.246 ( -3.364 -14.330 0.868) 14.745 12.270 ( 0.809 7.688 0.110) 7.731 14.826 ( 4.245 0.424 -5.184) 6.714 15.191 ( -4.231 -10.177 5.579) 12.353 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 2.060 -3.569 0.000) 4.121 3.280 ( 0.440 -0.762 0.000) 0.880 3.531 ( 0.014 -0.024 -0.000) 0.028 4.516 ( -9.089 15.743 -0.000) 18.179 4.861 ( -1.037 1.796 0.000) 2.074 5.857 ( 6.396 -11.078 0.000) 12.791 6.116 ( -8.051 13.944 -0.000) 16.101 6.610 ( 1.572 -2.723 0.000) 3.144 7.971 ( 4.485 -7.768 0.000) 8.970 9.041 ( -7.839 13.578 0.000) 15.679 9.599 ( -0.619 1.073 0.000) 1.239 10.138 ( 6.244 -10.816 -0.000) 12.489 12.316 ( -3.344 5.792 -0.000) 6.688 14.880 ( 1.064 -1.843 -0.000) 2.128 15.088 ( 3.390 -5.872 0.000) 6.780 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 1.785 3.091 0.000) 3.569 3.087 ( 4.976 8.618 0.000) 9.951 3.662 ( -2.420 -4.192 0.000) 4.840 4.677 ( 5.965 10.331 0.000) 11.930 4.794 ( 1.348 2.334 0.000) 2.695 5.675 ( 0.427 0.740 0.000) 0.854 6.406 ( 1.775 3.074 0.000) 3.550 6.498 ( -2.570 -4.451 0.000) 5.140 7.812 ( 1.425 2.468 0.000) 2.850 9.065 ( 6.595 11.422 0.000) 13.189 9.722 ( -4.216 -7.302 0.000) 8.431 10.198 ( -8.593 -14.884 0.000) 17.187 12.302 ( 3.937 6.818 0.000) 7.873 14.790 ( 1.324 2.293 0.000) 2.648 15.176 ( -5.846 -10.126 0.000) 11.692 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 1.384 -0.273 -0.329) 1.449 3.254 ( 4.910 6.342 -0.902) 8.071 3.534 ( -4.127 -6.775 0.949) 7.989 4.773 ( -4.422 10.915 3.500) 12.286 4.876 ( 2.329 2.096 -3.678) 4.832 5.676 ( 3.332 -5.801 0.239) 6.694 6.374 ( -7.637 8.740 -3.569) 12.143 6.532 ( 4.772 -2.512 3.024) 6.183 7.840 ( 2.777 -3.746 0.182) 4.666 9.278 ( -0.177 16.476 -0.201) 16.478 9.617 ( -2.066 -2.361 -0.113) 3.139 9.943 ( -1.057 -16.236 0.342) 16.274 12.399 ( 0.221 4.938 0.029) 4.943 14.844 ( 2.381 1.627 -1.580) 3.288 15.014 ( -2.301 -7.512 1.621) 8.022 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -0.000 -0.000 0.000) 0.000 3.390 ( -3.678 -6.370 0.000) 7.356 3.390 ( 3.678 6.370 0.000) 7.356 4.893 ( -0.702 -1.216 0.000) 1.404 4.893 ( 0.702 1.216 0.000) 1.404 5.613 ( -0.000 -0.000 0.000) 0.000 6.488 ( -1.335 -2.312 0.000) 2.670 6.488 ( 1.335 2.312 0.000) 2.670 7.796 ( -0.000 -0.000 0.000) 0.000 9.592 ( -0.000 -0.000 0.000) 0.000 9.612 ( -8.547 -14.803 0.000) 17.093 9.612 ( 8.547 14.803 0.000) 17.093 12.450 ( -0.000 -0.000 0.000) 0.000 14.899 ( -2.063 -3.573 0.000) 4.126 14.899 ( 2.063 3.573 0.000) 4.126 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 -0.000 29.672) 29.672 0.632 ( 0.000 -0.000 29.672) 29.672 0.913 ( -0.000 0.000 43.594) 43.594 3.082 ( 0.000 0.000 -3.707) 3.707 3.082 ( 0.000 0.000 -3.707) 3.707 5.640 ( -0.000 -0.000 -12.013) 12.013 5.691 ( 0.000 -0.000 0.397) 0.397 5.691 ( 0.000 0.000 0.397) 0.397 10.843 ( 0.000 0.000 -4.697) 4.697 10.843 ( 0.000 0.000 -4.697) 4.697 11.682 ( 0.000 0.000 -1.176) 1.176 11.882 ( 0.000 0.000 3.091) 3.091 11.932 ( -0.000 0.000 3.426) 3.426 11.932 ( 0.000 -0.000 3.426) 3.426 15.291 ( -0.000 0.000 0.549) 0.549 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 2.117 1.222 23.265) 23.393 0.654 ( 8.101 4.677 22.678) 24.531 1.611 ( 41.424 23.916 28.718) 55.791 3.101 ( 0.617 0.356 -2.168) 2.282 3.124 ( 3.648 2.106 -3.135) 5.251 5.554 ( -2.524 -1.457 -11.516) 11.879 5.745 ( 3.895 2.249 0.757) 4.561 5.850 ( 9.332 5.388 -6.746) 12.713 9.080 ( -57.334 -33.102 26.290) 71.233 10.817 ( -2.166 -1.251 -4.693) 5.318 11.463 ( -22.710 -13.112 1.721) 26.280 11.791 ( -6.402 -3.696 8.369) 11.166 11.917 ( -1.280 -0.739 3.394) 3.702 13.266 ( 39.389 22.741 -12.704) 47.223 15.874 ( 28.173 16.266 -31.759) 45.463 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 14.071 8.124 7.774) 18.012 1.003 ( 19.508 11.263 2.600) 22.676 2.584 ( 42.695 24.650 22.989) 54.396 3.127 ( 2.066 1.193 -0.665) 2.477 3.268 ( 9.100 5.254 -7.214) 12.746 5.496 ( -3.179 -1.836 -12.412) 12.944 5.859 ( 5.930 3.423 0.647) 6.878 6.114 ( 14.043 8.108 -8.131) 18.140 8.175 ( -30.376 -17.538 -7.292) 35.825 10.739 ( -4.882 -2.819 -4.281) 7.078 10.818 ( -30.753 -17.755 11.002) 37.175 11.635 ( -7.888 -4.554 6.216) 11.027 11.881 ( -1.681 -0.971 3.161) 3.709 13.887 ( 19.849 11.460 -0.836) 22.935 16.241 ( 6.664 3.847 -18.212) 19.771 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 17.768 10.259 0.099) 20.517 1.464 ( 20.134 11.625 -6.345) 24.099 3.209 ( 5.207 3.006 0.233) 6.017 3.406 ( 19.550 11.287 23.798) 32.801 3.624 ( 30.481 17.598 -16.131) 38.717 5.412 ( -3.691 -2.131 -8.439) 9.454 6.006 ( 6.896 3.981 0.352) 7.970 6.469 ( 15.790 9.116 -7.760) 19.815 7.536 ( -26.080 -15.058 -27.391) 40.709 10.149 ( -26.917 -15.540 17.753) 35.794 10.585 ( -8.807 -5.085 -3.260) 10.679 11.424 ( -10.645 -6.146 3.219) 12.706 11.854 ( -0.436 -0.252 2.529) 2.578 14.240 ( 11.749 6.783 -0.015) 13.567 16.277 ( -2.211 -1.276 -5.273) 5.858 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 17.614 10.170 -2.583) 20.502 1.900 ( 17.948 10.362 -11.092) 23.506 3.359 ( 7.646 4.415 0.350) 8.836 3.699 ( 10.835 6.256 7.888) 14.791 4.331 ( 23.683 13.674 -9.712) 29.020 5.392 ( 4.738 2.735 0.729) 5.519 6.168 ( 7.255 4.189 0.258) 8.382 6.588 ( -14.242 -8.222 -10.975) 19.771 7.201 ( 5.472 3.159 -31.825) 32.446 9.616 ( -19.720 -11.385 21.679) 31.440 10.337 ( -12.776 -7.376 -1.872) 14.871 11.157 ( -12.587 -7.267 0.318) 14.537 11.868 ( 1.748 1.009 1.572) 2.559 14.442 ( 6.401 3.695 -2.388) 7.767 16.173 ( -6.477 -3.740 2.679) 7.945 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 15.104 8.721 -3.055) 17.707 2.275 ( 14.995 8.657 -14.870) 22.823 3.538 ( 7.613 4.396 -0.076) 8.791 3.927 ( 9.061 5.231 10.907) 15.114 4.566 ( -0.744 -0.430 -19.115) 19.134 5.709 ( 20.027 11.562 8.471) 24.627 6.101 ( -21.209 -12.245 -17.604) 30.161 6.333 ( 7.146 4.126 0.482) 8.265 7.514 ( 15.563 8.985 -22.736) 28.980 9.252 ( -12.388 -7.152 23.266) 27.311 10.021 ( -14.457 -8.347 -0.562) 16.703 10.864 ( -12.832 -7.409 -2.408) 15.012 11.927 ( 3.175 1.833 0.573) 3.711 14.552 ( 3.671 2.119 -6.275) 7.573 15.999 ( -8.479 -4.895 7.882) 12.569 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 10.885 6.285 -2.260) 12.771 2.581 ( 11.888 6.864 -18.394) 22.951 3.686 ( 5.133 2.964 -0.744) 5.974 4.068 ( 1.056 0.609 20.330) 20.367 4.489 ( -1.951 -1.126 -25.362) 25.462 5.680 ( -11.503 -6.641 -11.045) 17.274 6.196 ( 17.373 10.030 8.980) 21.979 6.485 ( 5.867 3.387 0.763) 6.818 7.809 ( 9.573 5.527 -21.071) 23.794 9.046 ( -5.987 -3.457 23.482) 24.479 9.711 ( -12.019 -6.939 0.467) 13.886 10.593 ( -10.474 -6.047 -5.064) 13.112 12.000 ( 2.910 1.680 -0.279) 3.371 14.626 ( 3.170 1.830 -10.378) 11.004 15.802 ( -8.597 -4.964 11.110) 14.899 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 5.629 3.250 -0.529) 6.521 2.818 ( 8.918 5.149 -21.491) 23.831 3.760 ( 1.213 0.700 -1.535) 2.078 3.924 ( -11.629 -6.714 14.638) 19.864 4.569 ( 7.319 4.226 -15.866) 17.976 5.574 ( 2.461 1.421 0.080) 2.843 6.478 ( 6.631 3.828 8.730) 11.612 6.584 ( 2.418 1.396 0.858) 2.921 7.942 ( 2.491 1.438 -20.319) 20.521 8.953 ( -2.987 -1.725 21.790) 22.061 9.509 ( -5.022 -2.899 1.008) 5.885 10.414 ( -4.633 -2.675 -7.067) 8.863 12.048 ( 1.177 0.680 -0.793) 1.574 14.710 ( 4.525 2.612 -13.318) 14.306 15.616 ( -7.665 -4.425 12.513) 15.327 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 0.036 0.021 2.029) 2.030 2.979 ( 4.743 2.739 -24.384) 24.991 3.628 ( -13.140 -7.586 12.457) 19.631 3.739 ( -3.119 -1.801 -2.472) 4.369 4.754 ( 8.387 4.842 -8.931) 13.174 5.777 ( 14.539 8.394 7.822) 18.521 6.479 ( -6.655 -3.842 9.163) 11.958 6.585 ( -2.303 -1.330 0.912) 2.812 7.945 ( -1.810 -1.045 -19.448) 19.560 8.878 ( -3.866 -2.232 17.077) 17.651 9.499 ( 4.088 2.360 0.613) 4.760 10.404 ( 3.978 2.297 -6.451) 7.920 12.050 ( -1.022 -0.590 -0.735) 1.390 14.840 ( 6.853 3.957 -13.880) 15.977 15.453 ( -6.659 -3.844 11.802) 14.085 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -5.289 -3.054 5.387) 8.144 2.980 ( -6.292 -3.632 -21.766) 22.946 3.386 ( -6.739 -3.891 10.752) 13.272 3.623 ( -6.896 -3.981 -3.519) 8.705 4.938 ( 7.585 4.379 -7.106) 11.279 6.132 ( -2.700 -1.559 6.923) 7.592 6.237 ( 3.858 2.227 11.143) 12.001 6.489 ( -5.804 -3.351 0.925) 6.765 7.865 ( -5.466 -3.156 -18.194) 19.257 8.809 ( -0.491 -0.284 12.091) 12.104 9.678 ( 11.033 6.370 -0.777) 12.764 10.582 ( 11.056 6.383 -3.354) 13.200 12.007 ( -2.538 -1.466 -0.002) 2.931 14.993 ( 4.577 2.643 -6.624) 8.474 15.335 ( -1.981 -1.144 3.606) 4.270 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -9.832 -5.677 9.449) 14.771 2.712 ( -15.486 -8.941 -8.314) 19.719 3.287 ( -4.286 -2.475 1.138) 5.078 3.438 ( -8.956 -5.171 -4.497) 11.277 5.090 ( 5.053 2.918 -10.233) 11.780 5.645 ( -25.757 -14.871 13.509) 32.666 6.335 ( -7.485 -4.321 0.540) 8.660 6.617 ( 14.212 8.205 0.160) 16.411 7.698 ( -7.925 -4.575 -16.584) 18.941 8.938 ( 12.862 7.426 11.938) 19.055 9.969 ( 13.902 8.026 -2.492) 16.245 10.874 ( 13.830 7.985 -0.076) 15.969 11.945 ( -2.709 -1.564 1.204) 3.352 14.948 ( -7.341 -4.238 9.122) 12.452 15.445 ( 10.046 5.800 -13.290) 17.641 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -13.123 -7.577 13.943) 20.592 2.316 ( -19.025 -10.984 -2.221) 22.080 3.117 ( -11.684 -6.746 -0.278) 13.495 3.236 ( -8.225 -4.749 -5.216) 10.836 4.892 ( -26.642 -15.382 0.141) 30.764 5.319 ( 2.518 1.454 3.194) 4.319 6.156 ( -8.030 -4.636 -0.207) 9.275 6.710 ( -7.462 -4.308 -9.988) 13.191 7.648 ( 6.053 3.494 -15.632) 17.123 9.389 ( 25.805 14.898 15.232) 33.464 10.283 ( 13.151 7.593 -3.822) 15.659 11.186 ( 13.186 7.613 2.678) 15.459 11.893 ( -1.631 -0.942 2.415) 3.063 14.729 ( -11.450 -6.611 10.088) 16.630 15.698 ( 11.122 6.422 -16.388) 20.821 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -14.890 -8.597 18.479) 25.241 1.845 ( -22.530 -13.008 -0.769) 26.027 2.719 ( -23.494 -13.564 3.521) 27.356 3.085 ( -4.717 -2.724 -5.544) 7.772 4.264 ( -26.111 -15.075 8.649) 31.366 5.422 ( 4.781 2.760 -6.562) 8.575 5.976 ( -7.593 -4.384 -0.810) 8.805 6.396 ( -16.682 -9.631 -12.770) 23.111 7.918 ( 15.749 9.093 -14.121) 23.024 10.059 ( 31.900 18.417 15.130) 39.821 10.549 ( 9.920 5.727 -4.478) 12.299 11.460 ( 10.632 6.138 5.056) 13.277 11.875 ( 0.006 0.004 3.190) 3.190 14.427 ( -15.358 -8.867 8.051) 19.475 15.920 ( 7.728 4.462 -18.864) 20.868 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -15.249 -8.804 22.767) 28.782 1.286 ( -26.518 -15.310 -2.004) 30.685 2.078 ( -31.272 -18.055 14.692) 38.984 3.027 ( -0.488 -0.281 -5.416) 5.445 3.726 ( -21.336 -12.318 6.172) 25.398 5.513 ( 3.072 1.774 -10.410) 10.998 5.820 ( -5.917 -3.416 -0.843) 6.884 6.049 ( -12.652 -7.305 -10.215) 17.826 8.345 ( 22.792 13.159 -2.738) 26.460 10.728 ( 5.806 3.352 -4.613) 8.138 10.796 ( 31.936 18.438 10.119) 38.240 11.664 ( 7.296 4.212 7.026) 10.970 11.890 ( 1.174 0.678 3.441) 3.698 14.008 ( -22.265 -12.854 3.449) 25.939 16.015 ( -0.572 -0.330 -25.201) 25.210 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -23.147 -13.364 6.352) 27.472 0.924 ( -14.346 -8.283 26.746) 31.461 1.379 ( -28.419 -16.408 31.036) 45.167 3.046 ( 1.662 0.959 -4.819) 5.187 3.292 ( -16.037 -9.259 -1.374) 18.568 5.566 ( 2.198 1.269 -10.303) 10.611 5.717 ( -2.960 -1.709 -0.302) 3.431 5.833 ( -7.065 -4.079 -6.167) 10.226 9.121 ( 53.480 30.876 26.454) 67.181 10.819 ( 2.334 1.348 -4.617) 5.346 11.451 ( 23.210 13.400 1.934) 26.870 11.798 ( 5.024 2.900 7.711) 9.650 11.918 ( 1.105 0.638 3.439) 3.668 13.324 ( -42.797 -24.709 -12.453) 50.963 15.794 ( -21.734 -12.548 -32.001) 40.668 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -12.647 21.423 24.585) 34.976 1.024 ( 5.389 30.837 -3.201) 31.467 2.116 ( 36.125 26.615 20.903) 49.501 3.098 ( 7.284 0.737 -7.201) 10.269 3.391 ( -9.091 21.088 4.433) 23.388 5.520 ( -2.176 -2.467 -12.151) 12.588 5.810 ( 4.554 4.877 0.209) 6.676 6.007 ( 9.188 10.957 -8.612) 16.693 8.431 ( -22.214 -27.316 1.901) 35.260 10.764 ( -2.496 -4.811 -4.365) 6.959 11.000 ( -16.758 -30.440 8.249) 35.714 11.692 ( -4.988 -6.480 7.287) 10.954 11.890 ( -1.131 -1.428 3.303) 3.772 13.813 ( 9.972 26.613 -0.877) 28.433 16.095 ( 11.569 3.501 -25.092) 27.852 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 3.803 18.550 14.704) 23.974 1.433 ( 8.276 27.348 -8.050) 29.685 2.917 ( 28.764 11.037 12.891) 33.396 3.337 ( 18.228 6.555 -14.983) 24.490 3.495 ( -2.536 27.586 13.325) 30.740 5.440 ( -3.251 -3.996 -10.428) 11.631 5.951 ( 5.376 6.075 -0.034) 8.112 6.337 ( 13.735 14.671 -9.490) 22.225 7.820 ( -24.689 -17.632 -18.710) 35.644 10.348 ( -20.990 -27.760 14.879) 37.849 10.666 ( -5.900 -5.361 -3.576) 8.737 11.510 ( -7.752 -8.251 4.647) 12.238 11.861 ( -0.799 -0.558 2.932) 3.089 14.176 ( 8.101 15.734 1.353) 17.749 16.213 ( 4.796 -6.168 -11.314) 13.749 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 12.929 13.757 6.090) 19.837 1.831 ( 9.757 21.921 -10.961) 26.379 3.263 ( 9.792 5.124 3.383) 11.558 3.629 ( 8.959 9.027 -3.406) 13.166 4.055 ( 25.549 24.929 3.924) 35.911 5.355 ( -0.742 -3.518 -5.378) 6.469 6.103 ( 5.301 5.533 -0.504) 7.679 6.700 ( 6.454 13.889 -6.493) 16.635 7.267 ( -17.734 -11.309 -32.017) 38.308 9.768 ( -17.194 -21.995 19.625) 34.125 10.471 ( -10.209 -6.667 -2.723) 12.494 11.267 ( -10.087 -9.697 1.694) 14.095 11.863 ( 0.657 1.471 2.220) 2.743 14.404 ( 4.698 8.838 -0.166) 10.010 16.168 ( -0.496 -9.331 -1.704) 9.498 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 15.089 9.410 1.726) 17.866 2.192 ( 10.052 16.857 -13.505) 23.824 3.461 ( 7.311 6.049 1.150) 9.558 3.874 ( 8.015 10.832 1.499) 13.558 4.539 ( 7.517 7.869 -9.023) 14.136 5.454 ( 15.530 3.237 4.300) 16.437 6.190 ( -1.540 -3.136 -6.100) 7.030 6.535 ( -19.898 4.960 -10.394) 22.990 7.337 ( 15.731 9.427 -23.087) 29.485 9.341 ( -11.105 -15.502 21.425) 28.682 10.192 ( -13.852 -7.405 -1.387) 15.768 10.983 ( -11.323 -10.391 -1.082) 15.406 11.913 ( 2.070 3.719 1.290) 4.447 14.526 ( 2.563 4.452 -3.464) 6.196 16.030 ( -3.848 -10.386 4.754) 12.053 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 13.527 5.161 0.241) 14.480 2.505 ( 9.280 13.092 -16.151) 22.768 3.623 ( 5.401 3.862 0.077) 6.640 4.098 ( 4.045 11.657 9.750) 15.726 4.539 ( -5.516 -1.522 -18.006) 18.893 5.792 ( 4.859 -2.659 -4.730) 7.283 5.975 ( 1.298 0.872 -2.998) 3.381 6.511 ( 0.291 11.029 2.102) 11.231 7.688 ( 12.839 8.416 -19.746) 25.012 9.081 ( -5.404 -9.083 21.477) 23.937 9.877 ( -14.234 -6.265 -0.134) 15.553 10.692 ( -10.414 -10.061 -3.752) 14.958 11.995 ( 1.984 5.101 0.390) 5.487 14.597 ( 2.262 2.319 -7.561) 8.226 15.846 ( -5.325 -10.285 9.082) 14.717 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 9.960 1.137 0.618) 10.043 2.767 ( 7.508 10.886 -18.726) 22.925 3.702 ( 2.014 -1.882 0.018) 2.756 4.142 ( -11.138 6.376 14.882) 19.651 4.509 ( 4.150 3.616 -21.152) 21.856 5.644 ( -6.786 3.766 -4.857) 9.155 6.243 ( 15.676 -3.537 4.918) 16.806 6.630 ( 1.289 8.102 4.690) 9.450 7.910 ( 5.442 4.651 -18.849) 20.162 8.962 ( -1.696 -3.997 20.498) 20.953 9.617 ( -10.083 -2.714 0.820) 10.474 10.452 ( -6.243 -8.197 -6.316) 12.086 12.067 ( 0.248 5.098 -0.296) 5.112 14.664 ( 3.418 2.007 -11.189) 11.871 15.658 ( -5.151 -9.371 11.569) 15.754 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 5.244 -2.136 2.374) 6.140 2.971 ( 4.302 9.151 -21.248) 23.531 3.630 ( -3.919 -9.702 3.255) 10.958 3.969 ( -13.870 7.123 4.358) 16.190 4.673 ( 7.306 6.143 -11.041) 14.595 5.709 ( 4.992 11.867 4.927) 13.785 6.364 ( 6.705 -10.467 4.574) 13.245 6.676 ( -3.142 2.856 4.925) 6.502 7.973 ( -0.949 1.281 -17.691) 17.763 8.908 ( -2.235 -1.908 17.408) 17.654 9.507 ( -2.052 2.326 0.888) 3.226 10.346 ( 1.656 -4.141 -7.377) 8.620 12.096 ( -2.247 3.924 -0.560) 4.556 14.764 ( 5.738 2.796 -13.097) 14.569 15.490 ( -4.419 -8.035 12.192) 15.255 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -0.222 -4.524 5.422) 7.065 3.053 ( -3.444 1.948 -21.694) 22.052 3.440 ( -5.745 -6.163 5.717) 10.182 3.814 ( -12.874 5.986 -0.560) 14.209 4.855 ( 7.276 5.171 -6.837) 11.243 6.013 ( 13.545 13.614 7.467) 20.605 6.262 ( -4.512 -13.420 8.392) 16.458 6.584 ( -7.054 -1.473 2.301) 7.565 7.918 ( -4.651 -2.652 -16.125) 16.991 8.838 ( -3.437 -1.008 12.207) 12.722 9.594 ( 6.485 6.815 -0.229) 9.410 10.435 ( 10.243 0.895 -5.353) 11.592 12.069 ( -4.252 2.263 -0.208) 4.821 14.909 ( 7.269 2.595 -11.076) 13.500 15.354 ( -3.034 -5.362 9.256) 11.119 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( -5.962 -6.792 9.678) 13.242 2.861 ( -12.577 -8.884 -11.084) 18.973 3.361 ( -3.990 2.877 -2.453) 5.497 3.631 ( -13.942 3.519 -2.716) 14.633 5.020 ( 6.725 3.849 -6.509) 10.119 5.856 ( -18.617 -19.241 9.305) 28.345 6.409 ( 0.467 1.665 5.814) 6.066 6.498 ( 8.312 10.789 -0.525) 13.629 7.758 ( -7.672 -8.263 -14.772) 18.583 8.837 ( 4.469 3.143 9.824) 11.241 9.836 ( 11.722 9.172 -1.842) 14.997 10.684 ( 15.052 3.887 -2.092) 15.685 12.004 ( -4.817 0.786 0.745) 4.937 14.977 ( -0.902 -4.463 3.354) 5.655 15.355 ( 6.191 3.793 -5.979) 9.406 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -10.802 -10.338 14.532) 20.851 2.517 ( -16.147 -9.900 -5.986) 19.864 3.281 ( -9.519 1.960 -2.539) 10.045 3.422 ( -13.780 3.271 -5.679) 15.259 5.120 ( -7.084 -1.865 -12.159) 14.195 5.299 ( -13.148 -17.010 16.067) 26.839 6.277 ( -8.447 -1.738 0.626) 8.647 6.792 ( 2.393 9.290 -7.012) 11.883 7.553 ( -0.993 -10.300 -14.733) 18.004 9.101 ( 19.816 8.408 13.286) 25.296 10.144 ( 12.955 9.103 -3.280) 16.170 10.994 ( 15.846 4.229 0.783) 16.420 11.932 ( -3.726 -0.149 1.936) 4.201 14.830 ( -7.799 -7.186 9.000) 13.909 15.581 ( 11.066 7.960 -12.945) 18.799 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -13.257 -15.203 18.856) 27.612 2.115 ( -20.331 -9.124 -4.790) 22.793 3.049 ( -19.232 0.567 1.760) 19.321 3.245 ( -11.931 5.564 -8.048) 15.430 4.530 ( -27.928 -20.715 9.007) 35.919 5.333 ( 7.023 0.329 -5.167) 8.726 6.107 ( -9.670 -0.992 -0.167) 9.723 6.656 ( -18.973 -0.740 -12.459) 22.710 7.648 ( 17.850 -3.955 -16.590) 24.688 9.643 ( 31.360 10.082 16.231) 36.723 10.434 ( 11.161 6.999 -4.112) 13.801 11.289 ( 14.194 2.927 3.245) 14.851 11.882 ( -1.530 -0.496 2.841) 3.264 14.589 ( -12.162 -7.151 7.817) 16.130 15.844 ( 9.347 8.509 -14.425) 19.179 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -13.314 -19.357 22.457) 32.500 1.625 ( -25.918 -10.930 -6.056) 28.773 2.637 ( -32.465 6.384 8.863) 34.253 3.134 ( -8.185 7.227 -7.835) 13.439 3.894 ( -21.264 -21.729 10.223) 32.075 5.446 ( 5.610 0.204 -9.551) 11.078 5.939 ( -8.984 -0.240 -0.421) 8.997 6.293 ( -19.932 -0.826 -11.771) 23.163 7.982 ( 24.238 -2.868 -13.522) 27.902 10.319 ( 36.226 7.348 13.991) 39.523 10.652 ( 8.045 3.838 -4.129) 9.824 11.527 ( 11.305 0.950 5.450) 12.586 11.871 ( 0.676 -0.480 3.209) 3.315 14.263 ( -18.181 -7.144 4.953) 20.152 16.044 ( 3.649 8.314 -17.421) 19.645 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -1.805 20.764 18.465) 27.846 1.946 ( 4.373 23.432 -9.596) 25.695 3.131 ( 14.014 11.029 5.512) 18.666 3.440 ( 18.208 5.459 -14.200) 23.727 4.142 ( 1.804 35.130 14.532) 38.060 5.341 ( -2.817 -5.911 -7.877) 10.243 6.093 ( 4.060 7.950 -0.557) 8.944 6.677 ( 13.454 18.921 -11.218) 25.785 7.494 ( -21.457 -15.106 -21.890) 34.173 9.774 ( -13.185 -29.202 17.530) 36.523 10.521 ( -4.277 -9.498 -3.709) 11.057 11.311 ( -7.498 -11.879 2.808) 14.325 11.870 ( 0.255 1.623 2.776) 3.226 14.462 ( 1.389 12.913 3.448) 13.437 16.026 ( 3.645 -12.178 -8.177) 15.114 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 5.393 16.106 12.692) 21.203 2.237 ( 5.663 18.409 -11.896) 22.638 3.400 ( 8.166 7.982 2.441) 11.677 3.785 ( 14.651 7.477 -13.597) 21.341 4.559 ( 5.896 25.016 10.021) 27.586 5.286 ( 4.716 -2.686 -3.537) 6.478 6.206 ( 0.547 4.425 -2.530) 5.126 6.936 ( -20.228 4.396 -10.846) 23.369 7.162 ( 13.383 5.355 -21.250) 25.678 9.332 ( -9.083 -20.791 18.305) 29.152 10.313 ( -9.054 -9.584 -2.734) 13.465 11.043 ( -9.255 -12.961 0.086) 15.927 11.919 ( 2.031 4.253 2.105) 5.162 14.567 ( -0.528 7.553 0.507) 7.589 15.932 ( 0.712 -14.002 -0.559) 14.031 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 8.530 10.100 8.341) 15.632 2.504 ( 6.784 14.194 -13.649) 20.827 3.582 ( 5.137 5.561 -0.214) 7.574 4.095 ( 10.879 10.862 -9.584) 18.116 4.675 ( -8.397 6.585 0.682) 10.693 5.523 ( 18.344 4.159 1.786) 18.894 6.129 ( -11.098 -1.348 -10.661) 15.448 6.682 ( -9.008 7.120 -1.552) 11.587 7.535 ( 15.185 9.877 -14.613) 23.274 9.061 ( -4.278 -11.334 16.675) 20.611 10.038 ( -12.044 -8.419 -1.539) 14.775 10.749 ( -9.720 -13.306 -2.453) 16.660 12.016 ( 2.695 6.582 1.291) 7.228 14.610 ( -0.564 4.081 -3.286) 5.270 15.783 ( -1.624 -14.127 5.131) 15.118 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 8.374 4.609 6.388) 11.496 2.750 ( 7.332 11.310 -15.150) 20.278 3.670 ( 1.209 0.222 -2.002) 2.349 4.348 ( 2.993 12.607 1.452) 13.039 4.541 ( -8.466 2.572 -10.325) 13.598 5.791 ( 2.627 3.049 -4.263) 5.862 5.991 ( 2.946 0.592 -1.369) 3.302 6.692 ( -0.522 6.225 6.584) 9.076 7.829 ( 9.920 5.344 -13.448) 17.545 8.951 ( -1.160 -2.646 14.376) 14.664 9.765 ( -10.968 -5.270 -0.350) 12.174 10.467 ( -7.574 -12.725 -5.061) 15.649 12.123 ( 1.139 7.586 0.564) 7.692 14.645 ( 1.069 2.674 -7.088) 7.651 15.610 ( -2.512 -13.209 8.934) 16.144 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 6.112 0.356 6.531) 8.952 2.973 ( 6.444 9.417 -16.496) 20.059 3.618 ( -3.572 -6.138 -1.574) 7.274 4.297 ( -14.732 9.229 4.340) 17.918 4.624 ( 6.425 7.342 -13.237) 16.444 5.819 ( -2.179 11.965 0.622) 12.178 6.116 ( 9.884 -7.476 3.149) 12.787 6.728 ( -0.931 1.487 7.387) 7.592 7.971 ( 3.213 0.788 -12.096) 12.540 8.937 ( -1.485 2.462 12.045) 12.383 9.590 ( -5.639 -0.367 0.431) 5.667 10.270 ( -1.177 -10.268 -7.373) 12.696 12.190 ( -1.957 6.906 0.095) 7.179 14.709 ( 3.523 2.745 -9.839) 10.806 15.447 ( -2.075 -11.553 10.912) 16.027 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 2.459 -2.818 8.342) 9.142 3.112 ( -0.140 2.910 -16.240) 16.500 3.477 ( -4.098 -3.857 -1.528) 5.831 4.136 ( -15.185 9.495 -1.189) 17.949 4.799 ( 5.890 6.386 -6.922) 11.107 5.963 ( 5.943 5.105 1.453) 7.968 6.163 ( 3.478 -1.634 9.317) 10.078 6.665 ( -5.176 -3.597 4.814) 7.931 7.961 ( -2.827 -3.163 -10.260) 11.102 8.914 ( -4.779 2.830 8.589) 10.228 9.580 ( 2.170 4.472 -0.184) 4.974 10.255 ( 8.474 -4.894 -7.134) 12.110 12.188 ( -5.054 4.992 0.055) 7.104 14.818 ( 5.823 2.559 -10.114) 11.948 15.319 ( -0.875 -8.562 10.468) 13.552 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -2.467 -5.770 11.785) 13.351 2.972 ( -10.401 -8.191 -9.656) 16.386 3.462 ( -1.592 6.102 -7.956) 10.153 3.954 ( -16.447 8.288 -4.116) 18.871 4.949 ( 5.731 4.075 -3.261) 7.751 5.893 ( -6.577 -17.241 2.857) 18.673 6.379 ( 9.434 15.991 11.556) 21.869 6.520 ( -4.334 -4.426 -1.629) 6.406 7.818 ( -7.945 -7.164 -8.891) 13.910 8.855 ( -3.348 2.558 5.851) 7.210 9.741 ( 9.217 7.376 -1.594) 11.912 10.443 ( 15.253 0.116 -4.392) 15.873 12.122 ( -6.791 2.667 0.584) 7.319 14.912 ( 3.113 -3.053 -2.733) 5.146 15.290 ( 4.357 0.109 2.565) 5.057 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -8.550 -9.411 16.063) 20.487 2.679 ( -13.551 -8.243 -8.646) 18.065 3.460 ( -6.427 5.451 -6.231) 10.480 3.747 ( -16.860 8.316 -7.933) 20.405 5.081 ( 6.651 1.381 -1.755) 7.016 5.465 ( -21.648 -18.080 6.755) 29.003 6.370 ( -4.817 -3.454 0.356) 5.938 6.763 ( 13.003 12.231 -4.743) 18.471 7.552 ( -11.916 -11.290 -9.019) 18.730 8.920 ( 8.333 4.715 9.030) 13.161 10.009 ( 12.688 7.452 -2.823) 14.983 10.739 ( 17.274 1.874 -1.603) 17.450 12.022 ( -6.512 0.695 1.527) 6.725 14.847 ( -3.101 -7.756 5.073) 9.773 15.474 ( 10.728 7.714 -5.927) 14.482 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -14.021 -12.396 18.546) 26.348 2.350 ( -16.719 -6.999 -8.988) 20.231 3.338 ( -12.451 3.207 0.897) 12.888 3.567 ( -15.026 10.848 -13.145) 22.721 4.835 ( -28.758 -18.752 12.449) 36.519 5.216 ( 6.236 2.099 -6.142) 9.001 6.245 ( -7.071 -1.885 -0.404) 7.329 6.977 ( -9.192 9.355 -14.029) 19.204 7.294 ( 7.137 -15.784 -13.254) 21.812 9.247 ( 22.956 6.028 15.374) 28.279 10.293 ( 12.643 4.963 -3.550) 14.038 11.046 ( 16.383 1.208 0.730) 16.443 11.927 ( -4.429 -0.406 2.382) 5.046 14.684 ( -7.109 -7.157 5.226) 11.361 15.756 ( 11.433 9.491 -7.387) 16.594 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 0.121 13.925 16.006) 21.216 2.556 ( 3.398 14.370 -11.116) 18.482 3.542 ( 6.353 5.331 -2.222) 8.586 3.942 ( 16.966 8.803 -14.741) 24.138 4.943 ( -11.392 9.808 9.791) 17.940 5.328 ( 11.412 10.146 -2.264) 15.437 6.277 ( -5.053 3.353 -4.932) 7.816 6.871 ( -8.683 -7.326 -8.257) 14.044 7.418 ( 9.553 15.143 -7.187) 19.293 9.005 ( -2.177 -11.113 11.680) 16.268 10.096 ( -6.125 -12.116 -2.834) 13.869 10.761 ( -8.489 -15.437 -1.634) 17.693 12.027 ( 3.577 6.502 1.779) 7.631 14.701 ( -3.939 6.071 1.483) 7.387 15.639 ( 0.993 -15.179 -0.464) 15.219 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 2.840 8.524 13.472) 16.193 2.753 ( 4.895 11.420 -12.124) 17.360 3.646 ( 2.268 0.076 -5.092) 5.575 4.296 ( 13.080 9.863 -14.046) 21.579 4.803 ( -12.657 6.117 6.269) 15.392 5.610 ( 11.777 3.520 -0.964) 12.329 6.167 ( -10.241 5.786 -7.369) 13.880 6.753 ( -1.723 -0.433 6.511) 6.749 7.703 ( 10.101 6.740 -6.471) 13.760 8.946 ( 0.843 0.241 7.116) 7.170 9.863 ( -8.169 -9.081 -2.013) 12.380 10.462 ( -8.285 -15.662 -3.814) 18.124 12.163 ( 3.398 7.918 1.144) 8.692 14.691 ( -2.588 4.158 -2.196) 5.367 15.495 ( -0.477 -14.596 4.758) 15.360 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 3.509 3.933 12.483) 13.550 2.951 ( 6.206 9.259 -12.707) 16.903 3.614 ( -2.412 -5.822 -5.784) 8.554 4.566 ( 5.997 9.491 -8.010) 13.792 4.654 ( -11.464 8.242 -1.513) 14.200 5.777 ( 9.179 -6.105 -2.243) 11.250 6.118 ( -5.606 13.184 1.000) 14.361 6.744 ( -0.131 -0.701 10.097) 10.123 7.880 ( 6.740 -0.201 -5.140) 8.478 9.007 ( 0.234 8.163 3.945) 9.070 9.668 ( -5.892 -4.467 -1.068) 7.471 10.191 ( -4.610 -15.149 -6.175) 16.996 12.278 ( 0.571 7.641 0.644) 7.689 14.708 ( 0.210 3.908 -4.982) 6.335 15.344 ( -0.684 -13.275 7.874) 15.450 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 2.126 0.351 12.909) 13.088 3.120 ( 3.140 5.035 -12.516) 13.852 3.489 ( -2.807 -5.911 -5.524) 8.564 4.494 ( -14.484 9.980 -2.232) 17.730 4.776 ( 5.230 7.622 -7.519) 11.916 5.814 ( 5.810 -11.138 -3.429) 13.022 6.226 ( 0.084 16.663 9.235) 19.051 6.697 ( -3.284 -4.162 7.933) 9.541 7.930 ( 1.917 -4.497 -3.854) 6.225 9.063 ( -5.281 9.360 2.165) 10.963 9.593 ( -0.477 0.455 -0.618) 0.904 10.055 ( 5.405 -11.139 -7.720) 14.590 12.320 ( -3.530 5.846 0.396) 6.840 14.774 ( 2.725 3.782 -6.357) 7.883 15.223 ( 0.741 -10.606 9.031) 13.950 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( -1.119 -2.857 14.357) 14.682 3.060 ( -8.265 -5.689 -9.042) 13.507 3.501 ( 3.478 4.173 -9.306) 10.776 4.330 ( -16.165 9.574 -6.456) 19.866 4.911 ( 3.652 4.188 -1.633) 5.791 5.768 ( 2.220 -12.812 -3.195) 13.389 6.428 ( 4.180 16.461 11.984) 20.786 6.548 ( -6.414 -7.926 3.194) 10.684 7.862 ( -3.924 -5.681 -3.298) 7.652 8.999 ( -9.076 4.665 0.974) 10.251 9.662 ( 6.266 3.326 -1.680) 7.290 10.169 ( 15.032 -3.302 -6.044) 16.535 12.274 ( -6.959 3.353 0.549) 7.744 14.842 ( 2.027 -1.121 -3.770) 4.425 15.196 ( 5.249 -2.563 6.063) 8.419 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -6.192 -5.897 16.130) 18.256 2.823 ( -11.652 -5.834 -9.583) 16.175 3.581 ( -1.010 4.874 -8.298) 9.676 4.134 ( -17.306 9.389 -10.539) 22.332 4.983 ( 3.789 -2.542 3.612) 5.819 5.604 ( -9.566 -9.097 -0.249) 13.204 6.372 ( -3.169 -8.655 -3.103) 9.725 6.674 ( 8.203 10.128 5.836) 14.280 7.686 ( -10.811 -4.234 -4.101) 12.313 8.914 ( -2.988 2.664 3.600) 5.384 9.854 ( 11.574 3.410 -2.530) 12.329 10.448 ( 17.990 0.504 -3.624) 18.358 12.161 ( -8.386 1.112 1.125) 8.534 14.805 ( -1.026 -6.610 0.999) 6.763 15.360 ( 10.685 6.067 0.769) 12.311 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 0.168 4.846 16.299) 17.005 2.968 ( 2.773 10.546 -10.154) 14.901 3.577 ( -0.353 -6.597 -8.782) 10.989 4.489 ( 12.593 9.486 -10.618) 19.008 4.899 ( -6.659 2.943 2.959) 7.859 5.630 ( 0.564 -1.024 -4.364) 4.518 6.355 ( -6.150 11.910 0.219) 13.406 6.679 ( 5.272 -6.183 11.959) 14.458 7.800 ( 2.656 3.270 -1.552) 4.489 9.053 ( 5.479 9.341 -0.677) 10.850 9.696 ( -4.073 -7.248 -2.293) 8.625 10.143 ( -8.327 -16.120 -5.167) 18.866 12.310 ( 3.947 6.560 0.773) 7.695 14.775 ( -2.683 4.235 -1.084) 5.130 15.229 ( -1.149 -11.715 4.531) 12.614 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 0.769 2.070 16.953) 17.096 3.124 ( 3.794 8.524 -10.459) 14.016 3.461 ( -2.826 -8.949 -8.059) 12.370 4.731 ( 4.153 7.163 -6.671) 10.633 4.811 ( -6.926 6.271 -2.648) 9.711 5.625 ( 3.711 -7.430 -5.048) 9.719 6.407 ( -2.552 13.746 6.341) 15.352 6.687 ( 0.568 -4.445 10.969) 11.849 7.843 ( 2.407 -2.679 -0.104) 3.603 9.240 ( 0.398 14.520 -2.944) 14.820 9.597 ( -1.265 -2.606 -1.717) 3.367 9.876 ( -2.039 -16.573 -6.635) 17.967 12.405 ( 0.164 4.812 0.521) 4.843 14.802 ( -0.122 5.566 -1.570) 5.784 15.103 ( 0.035 -10.887 5.765) 12.319 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -0.813 -0.393 17.192) 17.215 3.155 ( -7.118 -1.186 -9.361) 11.819 3.430 ( 6.899 0.191 -9.059) 11.389 4.659 ( -12.325 6.248 -6.457) 15.252 4.893 ( 2.919 2.500 -2.283) 4.470 5.614 ( 3.634 -6.486 -5.673) 9.352 6.519 ( 0.101 7.786 8.527) 11.547 6.594 ( -4.828 -2.781 9.385) 10.914 7.840 ( 0.694 -3.184 0.125) 3.261 9.244 ( -12.586 6.769 -3.220) 14.650 9.598 ( 2.786 -0.155 -1.898) 3.375 9.867 ( 14.760 -6.128 -6.597) 17.290 12.404 ( -4.358 2.326 0.495) 4.965 14.837 ( -1.687 1.190 -1.383) 2.485 15.066 ( 6.112 -3.644 5.508) 8.998 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( -0.000 -0.000 18.619) 18.619 3.288 ( -3.586 -7.173 -9.201) 12.206 3.288 ( 3.586 7.173 -9.201) 12.206 4.843 ( -1.813 -3.627 -4.344) 5.942 4.843 ( 1.813 3.627 -4.344) 5.942 5.544 ( -0.000 -0.000 -6.611) 6.611 6.595 ( -1.956 -3.912 9.444) 10.407 6.595 ( 1.956 3.912 9.444) 10.407 7.810 ( 0.000 -0.000 1.274) 1.274 9.549 ( -7.229 -14.458 -5.844) 17.188 9.549 ( 7.229 14.458 -5.844) 17.188 9.572 ( -0.000 -0.000 -1.900) 1.900 12.454 ( -0.000 -0.000 0.436) 0.436 14.926 ( -3.083 -6.167 2.407) 7.303 14.926 ( 3.083 6.167 2.407) 7.303 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 -0.000 25.790) 25.790 1.211 ( 0.000 0.000 25.790) 25.790 1.791 ( -0.000 -0.000 40.621) 40.621 2.971 ( 0.000 0.000 -6.963) 6.963 2.971 ( 0.000 0.000 -6.963) 6.963 5.291 ( -0.000 0.000 -20.927) 20.927 5.701 ( 0.000 -0.000 0.562) 0.562 5.701 ( 0.000 0.000 0.562) 0.562 10.727 ( 0.000 -0.000 -5.853) 5.853 10.727 ( 0.000 -0.000 -5.853) 5.853 11.651 ( 0.000 0.000 -1.639) 1.639 11.962 ( -0.000 0.000 4.211) 4.211 12.014 ( 0.000 0.000 4.026) 4.026 12.014 ( 0.000 0.000 4.026) 4.026 15.305 ( 0.000 -0.000 0.756) 0.756 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -3.896 -2.249 26.050) 26.436 1.245 ( -0.944 -0.545 30.120) 30.140 2.172 ( 26.743 15.440 23.236) 38.646 3.022 ( 2.202 1.271 -5.435) 6.000 3.057 ( 8.980 5.185 -2.176) 10.596 5.260 ( -2.583 -1.491 -18.047) 18.292 5.739 ( 4.827 2.787 -2.996) 6.328 5.757 ( 3.745 2.162 0.330) 4.337 9.383 ( -68.277 -39.420 6.216) 79.084 10.702 ( -2.054 -1.186 -5.809) 6.275 11.541 ( -15.387 -8.884 4.938) 18.441 11.922 ( -5.652 -3.263 4.224) 7.774 11.999 ( -1.319 -0.762 4.027) 4.306 13.049 ( 50.441 29.122 -7.831) 58.768 15.490 ( 14.856 8.577 -9.212) 19.471 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 4.685 2.705 21.396) 22.069 1.307 ( 6.556 3.785 23.972) 25.139 2.757 ( 21.520 12.425 -7.522) 25.963 3.082 ( 3.369 1.945 -3.684) 5.358 3.403 ( 22.484 12.981 19.239) 32.314 5.200 ( -2.075 -1.198 -15.455) 15.639 5.865 ( 5.612 3.240 -0.122) 6.481 5.922 ( 11.057 6.384 -8.897) 15.562 8.049 ( -49.569 -28.619 -4.538) 57.417 10.630 ( -4.402 -2.541 -5.633) 7.587 11.082 ( -23.172 -13.378 13.570) 30.001 11.736 ( -10.395 -6.002 2.373) 12.236 11.960 ( -1.932 -1.115 3.990) 4.571 13.881 ( 24.768 14.300 -0.073) 28.600 15.847 ( 13.885 8.016 -17.156) 23.482 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 11.743 6.780 13.980) 19.475 1.517 ( 11.107 6.412 11.666) 17.337 3.142 ( 13.794 7.964 -22.632) 27.675 3.185 ( 5.756 3.323 -2.514) 7.106 4.014 ( 27.517 15.887 25.960) 41.030 5.192 ( 2.445 1.412 -11.611) 11.949 6.007 ( 6.813 3.933 -0.306) 7.873 6.236 ( 16.295 9.408 -14.312) 23.641 7.060 ( -38.386 -22.162 -15.685) 47.017 10.493 ( -7.782 -4.493 -5.089) 10.327 10.551 ( -22.526 -13.005 19.811) 32.696 11.459 ( -13.675 -7.895 -0.777) 15.809 11.922 ( -1.141 -0.659 3.649) 3.880 14.275 ( 11.280 6.513 3.033) 13.374 16.072 ( 5.910 3.412 -12.966) 14.653 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 14.521 8.384 7.960) 18.560 1.782 ( 11.663 6.734 0.344) 13.471 3.339 ( 7.529 4.347 -2.183) 8.964 3.426 ( 11.529 6.656 -24.924) 28.256 4.478 ( 10.448 6.032 13.871) 18.383 5.403 ( 17.624 10.176 1.479) 20.405 6.172 ( 7.571 4.371 0.041) 8.742 6.288 ( -28.906 -16.689 -19.416) 38.615 6.646 ( 18.982 10.959 -16.403) 27.376 10.084 ( -18.177 -10.495 22.240) 30.580 10.274 ( -11.352 -6.554 -3.902) 13.677 11.123 ( -15.644 -9.032 -4.202) 18.547 11.916 ( 0.633 0.365 2.698) 2.795 14.437 ( 3.658 2.112 1.691) 4.549 16.131 ( -0.319 -0.184 -6.165) 6.176 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 13.811 7.974 4.135) 16.475 2.034 ( 10.302 5.948 -7.870) 14.263 3.511 ( 7.199 4.156 -2.363) 8.642 3.675 ( 10.386 5.996 -26.455) 29.047 4.528 ( -3.648 -2.106 6.668) 7.887 5.755 ( -13.858 -8.001 -8.751) 18.239 5.924 ( 21.733 12.547 7.542) 26.204 6.346 ( 7.605 4.391 0.704) 8.810 7.069 ( 17.251 9.960 -18.425) 27.134 9.733 ( -12.437 -7.180 22.059) 26.322 9.991 ( -12.950 -7.477 -2.142) 15.106 10.759 ( -15.997 -9.236 -7.816) 20.058 11.947 ( 1.967 1.135 1.250) 2.592 14.471 ( -0.048 -0.028 -1.594) 1.595 16.077 ( -4.091 -2.362 -0.269) 4.731 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 10.817 6.245 2.005) 12.650 2.247 ( 8.350 4.821 -13.200) 16.346 3.650 ( 4.662 2.692 -2.642) 5.997 3.886 ( 7.284 4.205 -28.222) 29.449 4.388 ( -6.819 -3.937 6.615) 10.283 5.574 ( -0.797 -0.460 2.349) 2.523 6.402 ( 17.527 10.119 10.327) 22.721 6.506 ( 6.078 3.509 1.166) 7.114 7.397 ( 11.115 6.417 -17.363) 21.592 9.516 ( -7.036 -4.062 20.994) 22.511 9.713 ( -10.751 -6.207 -0.219) 12.416 10.415 ( -13.491 -7.789 -11.877) 19.589 11.995 ( 1.961 1.132 -0.195) 2.273 14.461 ( -0.354 -0.204 -5.425) 5.441 15.961 ( -5.741 -3.314 4.205) 7.850 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 6.544 3.778 1.167) 7.646 2.412 ( 6.046 3.491 -16.921) 18.304 3.713 ( 0.678 0.391 -2.881) 2.986 3.915 ( -5.625 -3.247 -16.866) 18.073 4.347 ( 4.641 2.680 -2.730) 6.014 5.688 ( 9.756 5.633 10.934) 15.699 6.606 ( 2.428 1.402 1.243) 3.067 6.682 ( 6.636 3.832 10.072) 12.656 7.569 ( 4.158 2.401 -15.058) 15.805 9.370 ( -7.184 -4.148 17.804) 19.642 9.533 ( -4.574 -2.641 1.153) 5.405 10.196 ( -4.423 -2.554 -13.455) 14.391 12.028 ( 0.821 0.474 -1.094) 1.448 14.476 ( 2.117 1.222 -8.768) 9.102 15.825 ( -6.059 -3.498 7.413) 10.193 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 1.865 1.077 1.434) 2.588 2.516 ( 2.965 1.712 -19.503) 19.801 3.677 ( -3.777 -2.180 -3.148) 5.378 3.730 ( -8.881 -5.127 -3.532) 10.846 4.513 ( 8.286 4.784 -12.015) 15.359 5.968 ( 13.702 7.911 10.172) 18.809 6.608 ( -2.240 -1.293 1.260) 2.877 6.690 ( -6.015 -3.473 10.092) 12.251 7.605 ( -0.669 -0.386 -13.089) 13.111 9.169 ( -9.296 -5.367 10.823) 15.243 9.518 ( 3.248 1.875 1.150) 3.923 10.242 ( 7.895 4.558 -8.372) 12.377 12.030 ( -0.598 -0.345 -1.091) 1.291 14.569 ( 6.076 3.508 -11.122) 13.150 15.686 ( -6.292 -3.633 9.765) 12.172 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -2.542 -1.467 2.777) 4.041 2.535 ( -1.633 -0.943 -19.079) 19.172 3.543 ( -7.353 -4.245 1.914) 8.704 3.545 ( -7.614 -4.396 -3.468) 9.451 4.688 ( 6.630 3.828 -14.739) 16.608 6.238 ( 5.842 3.373 1.414) 6.892 6.439 ( -12.418 -7.170 9.069) 16.967 6.512 ( -5.982 -3.454 1.204) 7.012 7.534 ( -5.939 -3.429 -13.737) 15.354 9.044 ( 0.656 0.379 11.250) 11.275 9.667 ( 9.361 5.404 -0.228) 10.811 10.507 ( 14.371 8.297 -3.958) 17.060 12.005 ( -1.453 -0.839 -0.195) 1.690 14.746 ( 9.057 5.229 -12.417) 16.234 15.536 ( -6.824 -3.940 11.270) 13.752 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( -6.220 -3.591 5.289) 8.920 2.429 ( -7.860 -4.538 -14.225) 16.873 3.344 ( -9.681 -5.590 -3.875) 11.832 3.390 ( -6.574 -3.795 3.193) 8.235 4.796 ( 2.235 1.290 -15.824) 16.033 5.911 ( -22.319 -12.886 10.565) 27.853 6.349 ( -8.113 -4.684 0.728) 9.397 6.457 ( 2.461 1.421 -13.290) 13.591 7.344 ( -9.040 -5.219 -16.619) 19.625 9.258 ( 17.728 10.235 18.177) 27.376 9.919 ( 12.247 7.071 -2.107) 14.297 10.860 ( 16.013 9.245 -1.888) 18.587 11.971 ( -1.393 -0.804 1.193) 2.002 14.937 ( 5.702 3.292 -10.080) 12.039 15.395 ( -4.157 -2.400 8.581) 9.832 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -14.625 -8.444 -8.085) 18.723 2.183 ( -8.913 -5.146 9.067) 13.716 3.126 ( -8.953 -5.169 -4.622) 11.324 3.209 ( -10.242 -5.913 4.232) 12.561 4.732 ( -9.760 -5.635 -11.701) 16.246 5.459 ( -14.395 -8.311 7.731) 18.332 6.154 ( -8.702 -5.024 0.022) 10.048 6.367 ( -10.645 -6.146 -20.914) 24.259 7.266 ( 4.785 2.763 -18.687) 19.487 9.786 ( 27.057 15.622 21.293) 37.809 10.201 ( 11.992 6.924 -3.750) 14.346 11.216 ( 14.914 8.611 -0.766) 17.238 11.947 ( -0.567 -0.327 2.529) 2.612 14.893 ( -9.364 -5.406 2.878) 11.189 15.427 ( 6.014 3.472 -6.472) 9.493 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -20.141 -11.628 -2.708) 23.414 1.959 ( -10.617 -6.130 13.848) 18.496 2.897 ( -17.047 -9.842 8.642) 21.498 2.959 ( -5.289 -3.054 -5.857) 8.462 4.343 ( -22.541 -13.014 -0.242) 26.029 5.287 ( -2.678 -1.546 -5.704) 6.488 5.964 ( -7.806 -4.507 -0.354) 9.020 6.069 ( -12.854 -7.421 -16.508) 22.200 7.568 ( 21.175 12.225 -17.380) 29.998 10.430 ( 28.552 16.484 19.266) 38.185 10.447 ( 9.324 5.383 -4.895) 11.827 11.527 ( 12.271 7.085 0.408) 14.175 11.947 ( 0.575 0.332 3.452) 3.516 14.575 ( -18.206 -10.511 4.814) 21.567 15.561 ( 4.203 2.427 -13.338) 14.194 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -19.260 -11.120 6.879) 23.279 1.707 ( -11.407 -6.586 18.725) 22.894 2.466 ( -19.720 -11.385 17.890) 28.958 2.893 ( -0.640 -0.370 -7.073) 7.112 3.773 ( -26.333 -15.203 0.057) 30.407 5.265 ( 0.069 0.040 -13.927) 13.927 5.809 ( -5.576 -3.219 -0.162) 6.440 5.846 ( -6.530 -3.770 -7.578) 10.690 8.243 ( 39.207 22.636 -6.228) 45.698 10.617 ( 5.589 3.227 -5.536) 8.503 11.050 ( 25.237 14.570 13.484) 32.109 11.766 ( 8.567 4.946 1.946) 10.082 11.971 ( 1.337 0.772 3.899) 4.193 14.036 ( -30.632 -17.686 -1.177) 35.391 15.579 ( -3.027 -1.748 -14.626) 15.038 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -1.007 -0.581 24.036) 24.065 1.448 ( -11.172 -6.450 22.870) 26.258 2.042 ( -16.751 -9.671 30.495) 36.112 2.915 ( 2.131 1.230 -7.558) 7.949 3.224 ( -19.555 -11.290 -4.013) 22.933 5.277 ( 0.796 0.459 -18.506) 18.529 5.717 ( -2.405 -1.389 0.315) 2.795 5.748 ( -2.831 -1.634 -1.706) 3.687 9.417 ( 64.395 37.179 5.602) 74.568 10.704 ( 2.248 1.298 -5.798) 6.352 11.537 ( 16.185 9.345 5.421) 19.460 11.913 ( 4.385 2.532 3.550) 6.184 12.001 ( 1.112 0.642 4.022) 4.222 13.091 ( -53.907 -31.123 -8.993) 62.892 15.434 ( -8.457 -4.882 -7.555) 12.346 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.832 14.412 14.452) 20.427 1.448 ( -9.478 15.411 26.316) 31.935 2.484 ( 22.207 15.428 10.608) 29.046 2.965 ( 7.411 -0.666 -4.835) 8.873 3.466 ( 0.273 28.266 4.412) 28.610 5.234 ( -3.148 -1.042 -15.651) 15.999 5.813 ( 4.096 3.813 -0.450) 5.614 5.833 ( 7.166 6.901 -6.268) 11.759 8.433 ( -33.834 -46.666 -1.440) 57.659 10.654 ( -2.027 -4.064 -5.628) 7.232 11.211 ( -12.376 -23.285 11.336) 28.703 11.805 ( -5.684 -8.134 2.761) 10.300 11.970 ( -1.267 -1.571 3.997) 4.478 13.774 ( 14.471 35.612 -2.823) 38.543 15.658 ( 13.782 6.078 -15.245) 21.431 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 0.477 20.880 8.409) 22.514 1.521 ( 0.135 15.805 21.065) 26.335 2.936 ( 17.145 6.860 -14.095) 23.231 3.123 ( 7.781 4.179 -2.444) 9.165 3.867 ( 13.824 29.227 20.620) 38.347 5.178 ( -1.250 -1.348 -13.713) 13.835 5.939 ( 5.687 4.885 -1.597) 7.665 6.098 ( 12.532 11.302 -11.665) 20.515 7.475 ( -35.647 -26.631 -13.022) 46.363 10.545 ( -5.282 -7.208 -3.748) 9.690 10.723 ( -16.508 -21.271 16.333) 31.492 11.574 ( -10.216 -10.281 0.509) 14.503 11.936 ( -1.155 -0.795 3.854) 4.101 14.224 ( 8.019 18.161 2.849) 20.056 15.920 ( 12.380 -0.927 -14.975) 19.452 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 3.469 20.339 9.436) 22.688 1.731 ( 5.899 14.276 6.519) 16.766 3.223 ( 10.959 2.954 -15.711) 19.382 3.322 ( 9.228 8.503 -9.334) 15.640 4.399 ( 13.707 21.573 19.942) 32.419 5.212 ( 8.752 0.094 -7.282) 11.386 6.087 ( 5.214 3.816 -0.940) 6.529 6.458 ( 14.032 10.729 -22.392) 28.520 6.710 ( -29.421 -8.893 -12.440) 33.158 10.199 ( -14.162 -20.748 19.901) 32.048 10.399 ( -9.565 -6.469 -2.974) 11.923 11.266 ( -12.940 -11.623 -2.607) 17.588 11.924 ( -0.281 1.193 3.334) 3.552 14.437 ( 2.119 8.991 3.130) 9.753 16.048 ( 6.554 -5.625 -9.034) 12.499 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 6.946 16.508 8.792) 19.951 1.975 ( 6.943 12.115 -4.884) 14.793 3.409 ( 8.427 2.603 -10.090) 13.401 3.580 ( 9.883 9.089 -17.655) 22.181 4.621 ( -3.810 8.282 8.120) 12.208 5.540 ( 24.358 2.864 5.106) 25.052 5.976 ( -15.407 -8.770 -12.512) 21.698 6.400 ( -1.383 13.620 -3.679) 14.176 6.901 ( 15.807 14.509 -16.238) 26.908 9.800 ( -10.042 -17.235 21.389) 29.247 10.146 ( -12.270 -6.870 -2.674) 14.314 10.913 ( -14.313 -12.137 -5.921) 19.678 11.952 ( 0.708 3.480 2.213) 4.184 14.499 ( -1.463 3.827 0.683) 4.154 16.047 ( 1.659 -7.950 -2.836) 8.602 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 7.389 11.286 7.222) 15.301 2.204 ( 6.713 11.110 -12.028) 17.697 3.558 ( 6.836 0.294 -7.973) 10.506 3.827 ( 8.130 9.478 -21.672) 25.012 4.529 ( -10.732 1.737 4.886) 11.919 5.663 ( -7.398 1.005 -1.862) 7.695 6.028 ( 22.574 -0.908 4.005) 22.945 6.582 ( 2.999 15.907 4.512) 16.804 7.280 ( 12.692 11.295 -17.709) 24.542 9.526 ( -4.713 -12.640 20.126) 24.228 9.865 ( -12.481 -5.749 -0.842) 13.767 10.552 ( -13.703 -11.780 -9.651) 20.486 12.008 ( 0.598 5.044 0.795) 5.141 14.489 ( -2.273 1.717 -2.889) 4.057 15.963 ( -1.373 -8.762 2.206) 9.139 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 5.551 5.529 1.573) 7.991 2.422 ( 5.153 11.813 -12.063) 17.653 3.633 ( 3.920 -4.327 -6.454) 8.703 4.010 ( 0.407 8.251 -21.993) 23.493 4.372 ( -5.875 1.855 3.606) 7.138 5.675 ( 1.503 10.612 8.277) 13.542 6.324 ( 16.531 -8.108 2.563) 18.589 6.769 ( 1.303 12.212 8.269) 14.806 7.536 ( 6.068 7.799 -16.081) 18.874 9.373 ( -1.930 -9.003 17.965) 20.187 9.637 ( -8.869 -2.408 1.283) 9.279 10.245 ( -8.417 -9.466 -13.407) 18.444 12.060 ( -0.788 5.382 -0.364) 5.452 14.478 ( -0.560 2.017 -6.462) 6.793 15.841 ( -2.628 -8.557 5.937) 10.741 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 3.471 1.617 -2.604) 4.630 2.593 ( 0.866 11.499 -11.662) 16.401 3.597 ( 0.075 -9.779 -4.512) 10.770 3.955 ( -11.375 5.364 -8.068) 14.942 4.444 ( 6.302 6.676 -8.722) 12.663 5.881 ( 7.893 12.566 11.341) 18.677 6.440 ( 8.713 -11.115 2.377) 14.322 6.825 ( -4.768 3.804 8.778) 10.689 7.647 ( -0.497 5.468 -13.232) 14.326 9.232 ( -5.594 -8.259 13.214) 16.556 9.530 ( -2.473 1.394 1.108) 3.047 10.140 ( 4.428 -3.181 -11.711) 12.918 12.081 ( -2.627 4.631 -0.797) 5.383 14.525 ( 3.061 3.775 -9.240) 10.440 15.711 ( -3.130 -7.856 8.599) 12.060 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 0.663 -1.107 -3.582) 3.808 2.663 ( -4.959 9.105 -11.494) 15.479 3.465 ( -2.117 -11.701 -1.949) 12.049 3.799 ( -12.630 4.740 -3.023) 13.825 4.629 ( 6.452 6.857 -12.971) 16.028 6.127 ( 8.679 2.971 3.748) 9.910 6.426 ( 1.288 -6.852 5.831) 9.089 6.681 ( -11.629 -2.790 6.818) 13.766 7.631 ( -6.019 2.120 -11.431) 13.091 9.055 ( -4.414 -5.268 8.987) 11.314 9.592 ( 5.600 5.210 0.053) 7.649 10.310 ( 14.450 2.313 -6.302) 15.933 12.063 ( -3.870 3.327 -0.332) 5.114 14.659 ( 7.032 5.551 -10.937) 14.138 15.578 ( -3.972 -6.891 10.414) 13.104 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( -3.194 -3.254 -2.796) 5.349 2.593 ( -10.582 3.415 -6.997) 13.137 3.319 ( -2.533 -9.575 -2.817) 10.297 3.614 ( -13.543 3.203 -1.182) 13.967 4.780 ( 3.664 5.637 -14.264) 15.769 6.039 ( -10.276 -19.132 5.882) 22.500 6.425 ( -3.505 -1.001 -2.974) 4.705 6.484 ( -4.044 3.514 0.040) 5.358 7.470 ( -11.482 -4.005 -12.949) 17.764 9.082 ( 10.267 3.697 14.037) 17.780 9.799 ( 10.448 7.661 -1.518) 13.045 10.631 ( 18.217 4.313 -3.329) 19.014 12.021 ( -3.913 1.970 0.812) 4.456 14.851 ( 8.067 4.623 -10.656) 14.142 15.446 ( -4.325 -4.015 10.115) 11.711 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -7.994 -6.381 -3.307) 10.750 2.379 ( -14.170 -2.757 3.144) 14.775 3.179 ( -5.287 -6.142 -6.138) 10.166 3.406 ( -13.410 1.631 0.470) 13.517 4.839 ( -3.707 3.411 -13.960) 14.841 5.576 ( -16.527 -19.773 10.436) 27.803 6.276 ( -8.062 -3.012 -0.931) 8.657 6.489 ( -5.154 1.905 -19.255) 20.023 7.233 ( -5.849 -6.828 -14.767) 17.289 9.462 ( 24.455 10.011 20.122) 33.214 10.073 ( 11.818 8.130 -3.174) 14.691 10.990 ( 18.401 4.066 -1.901) 18.941 11.976 ( -2.769 0.801 2.126) 3.581 14.933 ( -1.284 -4.573 -1.607) 5.015 15.417 ( 1.705 6.013 -0.079) 6.251 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -15.706 -10.951 -6.302) 20.157 2.090 ( -13.333 -7.195 15.831) 21.913 3.010 ( -9.221 -3.254 -7.424) 12.277 3.187 ( -14.142 2.099 1.733) 14.401 4.613 ( -21.799 -6.988 -0.964) 22.912 5.257 ( -1.624 -10.123 -0.869) 10.289 6.097 ( -9.904 -1.766 -1.161) 10.127 6.295 ( -16.522 -0.292 -20.051) 25.982 7.264 ( 16.453 -4.280 -17.897) 24.684 10.044 ( 30.265 10.054 20.709) 38.026 10.342 ( 10.606 6.889 -4.127) 13.304 11.325 ( 16.649 2.705 -0.735) 16.884 11.948 ( -0.867 -0.044 3.151) 3.269 14.736 ( -11.768 -9.689 5.027) 16.051 15.570 ( 3.559 10.777 -10.110) 15.199 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -20.447 -11.859 -0.336) 23.640 1.774 ( -11.554 -13.598 21.397) 27.861 2.780 ( -17.220 1.748 -0.558) 17.318 3.010 ( -9.657 5.555 -1.825) 11.289 4.067 ( -27.120 -14.440 7.095) 31.533 5.219 ( 2.471 -3.682 -11.458) 12.286 5.923 ( -8.312 -0.719 -2.073) 8.597 6.019 ( -15.146 2.074 -11.719) 19.262 7.679 ( 35.423 -2.163 -14.024) 38.159 10.526 ( 9.885 2.823 -3.347) 10.811 10.682 ( 28.300 7.835 15.773) 33.333 11.603 ( 13.672 0.900 0.820) 13.726 11.947 ( 1.026 -0.452 3.738) 3.903 14.357 ( -21.531 -10.336 3.264) 24.106 15.690 ( -2.784 10.386 -14.581) 18.117 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -0.164 21.332 -3.540) 21.624 1.878 ( -2.790 19.521 21.062) 28.852 3.056 ( 11.473 5.491 -16.189) 20.588 3.252 ( 9.279 8.625 -1.104) 12.716 4.461 ( 9.255 29.929 15.368) 34.894 5.142 ( -2.252 -2.120 -10.187) 10.646 6.069 ( 3.817 7.872 -2.127) 9.003 6.345 ( 12.614 12.737 -19.106) 26.199 7.076 ( -24.024 -12.224 -15.720) 31.204 10.179 ( -11.120 -26.893 19.474) 35.016 10.436 ( -3.872 -10.127 -3.389) 11.360 11.334 ( -9.831 -13.922 -1.401) 17.101 11.940 ( -0.062 1.263 3.545) 3.764 14.549 ( -1.326 14.382 4.449) 15.112 15.821 ( 10.593 -8.531 -10.490) 17.176 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 0.842 18.799 3.487) 19.138 2.048 ( 0.680 17.415 8.271) 19.292 3.275 ( 9.825 2.171 -19.073) 21.564 3.509 ( 9.832 10.502 -5.999) 15.586 4.825 ( -3.381 20.352 11.600) 23.668 5.195 ( 15.857 -0.738 -3.594) 16.276 6.113 ( -6.977 -1.143 -6.779) 9.795 6.552 ( -0.672 5.786 -22.458) 23.201 6.871 ( 3.660 17.292 -6.056) 18.683 9.755 ( -8.517 -23.334 20.944) 32.491 10.241 ( -7.732 -9.561 -3.667) 12.831 11.005 ( -11.900 -14.706 -4.228) 19.384 11.975 ( 1.173 3.928 2.997) 5.078 14.606 ( -4.259 7.786 2.948) 9.352 15.872 ( 6.977 -11.474 -4.854) 14.279 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 1.965 15.839 13.234) 20.733 2.234 ( 3.409 13.735 -8.131) 16.321 3.437 ( 7.560 0.061 -16.047) 17.739 3.784 ( 9.329 11.545 -12.257) 19.249 4.777 ( -13.076 6.544 3.011) 14.929 5.568 ( 20.642 1.656 3.497) 21.002 5.917 ( -9.607 2.370 -8.068) 12.768 6.684 ( 3.071 13.627 0.206) 13.970 7.202 ( 11.181 15.593 -14.517) 24.060 9.448 ( -3.727 -17.329 19.055) 26.024 9.993 ( -10.211 -8.640 -2.531) 13.613 10.647 ( -12.701 -14.792 -7.342) 20.833 12.051 ( 1.490 6.416 1.942) 6.867 14.580 ( -5.034 4.260 0.183) 6.597 15.839 ( 3.279 -12.551 0.254) 12.974 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 0.865 11.013 11.705) 16.094 2.447 ( 6.031 12.658 -12.160) 18.560 3.522 ( 4.299 -3.879 -11.877) 13.213 4.045 ( 6.902 12.552 -16.692) 21.996 4.576 ( -14.253 2.735 0.911) 14.541 5.798 ( 1.278 8.952 6.313) 11.028 5.971 ( 13.288 -1.393 -1.465) 13.441 6.855 ( 1.823 10.414 8.520) 13.578 7.507 ( 8.301 11.420 -15.706) 21.119 9.285 ( 0.362 -10.675 16.367) 19.544 9.751 ( -8.835 -5.875 -0.996) 10.657 10.296 ( -10.974 -14.085 -11.078) 21.013 12.138 ( 0.015 7.725 0.789) 7.765 14.540 ( -3.582 3.646 -2.966) 5.909 15.749 ( 1.019 -12.528 4.259) 13.271 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 0.051 6.803 4.978) 8.430 2.667 ( 4.651 12.281 -9.816) 16.395 3.501 ( 0.546 -8.490 -7.886) 11.601 4.201 ( -6.758 10.828 -14.293) 19.162 4.444 ( -0.709 5.316 -2.847) 6.072 5.915 ( 3.049 6.249 7.732) 10.399 6.174 ( 11.330 -0.625 2.799) 11.687 6.920 ( -2.655 3.087 10.444) 11.210 7.699 ( 2.770 8.112 -12.940) 15.522 9.209 ( -0.915 -6.761 13.143) 14.808 9.598 ( -4.646 -1.641 0.269) 4.935 10.046 ( -1.828 -10.565 -13.709) 17.404 12.192 ( -2.662 7.429 0.080) 7.892 14.545 ( -0.502 4.869 -5.771) 7.567 15.638 ( 0.215 -11.660 7.159) 13.684 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -1.179 3.493 0.801) 3.773 2.820 ( -0.894 10.421 -8.143) 13.255 3.389 ( -1.786 -10.511 -5.112) 11.824 4.078 ( -13.838 6.714 -5.919) 16.480 4.602 ( 6.147 9.285 -10.501) 15.306 5.978 ( 5.811 -10.092 0.675) 11.665 6.367 ( 5.577 10.385 8.943) 14.796 6.817 ( -8.647 -4.024 9.161) 13.224 7.754 ( -3.754 4.303 -9.176) 10.807 9.084 ( -5.561 -5.916 7.506) 11.057 9.571 ( 1.715 2.512 -0.722) 3.126 10.074 ( 12.263 -3.338 -9.568) 15.908 12.190 ( -5.120 5.855 0.121) 7.779 14.625 ( 3.473 6.197 -7.714) 10.486 15.531 ( -0.238 -9.867 9.077) 13.409 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( -3.362 0.333 -1.992) 3.922 2.806 ( -9.090 2.917 -0.677) 9.570 3.275 ( -1.368 -5.720 -8.682) 10.486 3.891 ( -14.588 4.594 -4.029) 15.816 4.784 ( 4.280 8.818 -10.923) 14.677 5.908 ( 1.872 -18.527 -1.899) 18.718 6.506 ( -4.835 1.993 3.525) 6.307 6.602 ( -6.451 1.595 6.236) 9.113 7.643 ( -11.078 -1.647 -8.149) 13.851 8.995 ( 1.658 -0.227 8.247) 8.415 9.705 ( 8.552 5.719 -1.645) 10.418 10.338 ( 18.632 0.700 -5.730) 19.506 12.138 ( -6.224 3.682 0.872) 7.284 14.771 ( 6.263 4.787 -7.948) 11.194 15.443 ( -0.551 -5.511 9.229) 10.763 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -6.972 -3.393 -4.566) 8.998 2.587 ( -13.782 -5.471 10.113) 17.948 3.217 ( -3.217 0.336 -14.491) 14.847 3.674 ( -15.002 2.992 -2.606) 15.518 4.916 ( 1.327 8.166 -10.800) 13.604 5.632 ( -12.079 -20.799 5.638) 24.704 6.315 ( -4.086 -7.964 -4.343) 9.949 6.612 ( -5.344 6.552 -8.281) 11.835 7.361 ( -15.600 -6.747 -9.120) 19.288 9.186 ( 16.582 6.499 16.040) 23.968 9.946 ( 11.811 6.495 -2.903) 13.788 10.685 ( 20.029 1.403 -3.988) 20.470 12.060 ( -5.654 1.532 1.966) 6.179 14.872 ( 2.831 -3.649 -2.824) 5.414 15.446 ( 2.401 5.305 3.378) 6.732 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -12.473 -7.637 -6.841) 16.147 2.257 ( -15.404 -10.050 18.206) 25.880 3.152 ( -6.820 3.533 -16.493) 18.193 3.449 ( -14.265 2.732 -1.354) 14.587 4.940 ( -14.547 6.393 -5.025) 16.665 5.187 ( -7.941 -17.609 6.401) 20.350 6.208 ( -3.818 -4.162 -3.435) 6.611 6.537 ( -8.520 2.671 -24.235) 25.828 7.060 ( -5.988 -10.508 -8.980) 15.064 9.637 ( 26.397 7.545 20.712) 34.391 10.210 ( 11.925 4.888 -3.943) 13.478 11.031 ( 19.101 0.325 -2.825) 19.312 11.985 ( -3.706 -0.049 2.938) 4.729 14.781 ( -4.827 -9.423 3.441) 11.132 15.617 ( 5.264 12.886 -5.124) 14.833 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 2.198 11.930 -3.359) 12.587 2.400 ( -3.057 17.501 14.533) 22.953 3.303 ( 7.957 0.497 -19.956) 21.489 3.732 ( 10.277 12.036 -5.766) 16.844 5.028 ( -5.309 -1.056 -2.444) 5.940 5.336 ( 7.199 14.906 2.620) 16.759 6.128 ( -9.427 4.916 -7.193) 12.836 6.706 ( 6.941 7.421 -8.282) 13.109 7.234 ( 4.868 18.503 -8.239) 20.831 9.322 ( -3.079 -19.304 17.599) 26.303 10.027 ( -5.347 -11.808 -3.396) 13.400 10.691 ( -10.820 -17.037 -5.399) 20.892 12.073 ( 3.091 5.816 2.448) 7.027 14.735 ( -7.000 5.065 1.578) 8.783 15.628 ( 5.960 -12.396 -0.533) 13.765 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 3.025 10.783 10.464) 15.327 2.509 ( -1.318 14.059 -2.070) 14.271 3.407 ( 5.167 -3.174 -16.697) 17.764 4.030 ( 9.724 13.236 -10.640) 19.569 4.863 ( -13.952 2.580 -1.225) 14.241 5.573 ( 12.973 -2.388 -3.357) 13.611 6.095 ( -5.651 15.419 1.891) 16.530 6.888 ( 5.136 6.257 5.261) 9.655 7.499 ( 6.421 14.048 -11.226) 19.094 9.162 ( 1.449 -10.488 12.777) 16.594 9.812 ( -6.884 -9.401 -2.648) 11.949 10.334 ( -11.119 -16.856 -8.310) 21.836 12.193 ( 2.663 7.514 1.597) 8.130 14.667 ( -5.925 4.581 -0.167) 7.491 15.577 ( 3.235 -13.368 2.962) 14.069 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( -2.734 9.773 16.267) 19.173 2.681 ( 6.110 10.911 -10.998) 16.654 3.409 ( 1.234 -7.457 -11.928) 14.122 4.314 ( 7.225 14.255 -12.922) 20.552 4.639 ( -14.892 3.854 -2.644) 15.608 5.720 ( 11.290 -11.112 -3.381) 16.198 6.222 ( -0.330 19.740 8.538) 21.510 6.974 ( -0.193 1.775 11.344) 11.483 7.711 ( 4.904 8.559 -10.257) 14.231 9.143 ( 2.753 -2.966 8.670) 9.568 9.638 ( -4.115 -5.367 -1.839) 7.008 10.000 ( -7.863 -15.731 -11.715) 21.131 12.294 ( -0.022 7.587 0.805) 7.630 14.638 ( -3.579 6.329 -1.849) 7.502 15.487 ( 2.201 -13.664 5.500) 14.893 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -3.845 6.948 9.449) 12.343 2.882 ( 4.486 8.858 -6.566) 11.904 3.316 ( -1.213 -9.789 -8.768) 13.198 4.404 ( -15.083 8.437 -7.403) 18.801 4.594 ( 6.375 10.424 -8.559) 14.919 5.736 ( 6.738 -15.592 -3.692) 17.383 6.444 ( 3.036 18.493 10.779) 21.620 6.908 ( -6.416 -3.550 11.667) 13.780 7.821 ( 0.571 3.494 -6.352) 7.272 9.131 ( -3.779 -0.842 4.342) 5.817 9.570 ( -0.535 -1.238 -1.579) 2.076 9.841 ( 6.819 -9.684 -12.118) 16.945 12.330 ( -3.699 6.122 0.521) 7.172 14.671 ( -0.828 7.725 -3.458) 8.504 15.398 ( 2.722 -12.239 7.322) 14.519 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -5.119 3.780 4.424) 7.750 2.929 ( -5.031 -2.207 3.159) 6.338 3.245 ( 1.436 -1.356 -14.145) 14.282 4.205 ( -15.886 5.716 -6.611) 18.131 4.802 ( 4.871 10.175 -7.772) 13.699 5.670 ( 4.574 -16.415 -5.551) 17.922 6.610 ( -4.616 2.307 7.106) 8.782 6.734 ( -5.737 3.737 11.136) 13.072 7.783 ( -6.547 -1.445 -4.457) 8.050 9.024 ( -5.142 -0.060 2.026) 5.527 9.617 ( 6.062 1.920 -2.282) 6.756 10.018 ( 17.844 -2.079 -8.101) 19.707 12.290 ( -6.591 3.837 0.876) 7.677 14.747 ( 1.700 4.962 -4.244) 6.747 15.355 ( 3.808 -6.596 7.848) 10.936 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -7.556 0.056 -0.189) 7.559 2.716 ( -10.542 -10.145 10.811) 18.192 3.288 ( -0.692 5.272 -18.502) 19.251 3.975 ( -16.299 3.717 -6.453) 17.920 4.950 ( 3.349 5.757 -5.286) 8.504 5.565 ( -1.186 -12.754 -4.688) 13.640 6.342 ( -11.108 -11.763 2.412) 16.358 6.782 ( -4.729 9.006 2.699) 10.524 7.570 ( -14.231 -4.847 -6.793) 16.497 9.045 ( 6.153 4.845 9.344) 12.192 9.795 ( 11.128 2.954 -2.770) 11.842 10.344 ( 20.456 -0.011 -6.403) 21.435 12.192 ( -7.617 1.495 1.648) 7.935 14.791 ( 1.779 -3.564 -1.856) 4.395 15.424 ( 5.937 4.384 4.637) 8.716 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 5.466 6.031 11.192) 13.838 2.774 ( -3.945 12.402 -0.070) 13.014 3.310 ( 2.145 -6.594 -15.339) 16.833 4.291 ( 10.679 12.754 -9.013) 18.919 4.887 ( -7.076 -0.703 -3.100) 7.757 5.494 ( 0.985 -4.224 -8.384) 9.439 6.446 ( -2.866 17.977 7.996) 19.883 6.921 ( 6.899 -2.554 10.125) 12.515 7.731 ( 2.263 8.889 -5.017) 10.455 9.066 ( 4.704 0.915 2.577) 5.441 9.641 ( -3.726 -7.439 -2.765) 8.767 9.995 ( -10.269 -17.045 -8.801) 21.759 12.331 ( 3.669 6.073 1.103) 7.180 14.758 ( -2.397 4.393 -0.454) 5.025 15.335 ( -0.443 -10.582 5.075) 11.744 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( -2.029 6.362 21.823) 22.822 2.879 ( 3.876 9.298 -11.662) 15.410 3.235 ( -0.744 -9.819 -11.548) 15.176 4.577 ( 8.381 11.398 -8.066) 16.285 4.725 ( -12.909 4.276 -5.129) 14.534 5.481 ( 5.465 -11.570 -8.364) 15.286 6.596 ( 0.177 16.588 10.739) 19.762 6.942 ( -0.814 -4.385 12.633) 13.397 7.824 ( 1.726 2.843 -1.965) 3.863 9.184 ( 2.122 6.921 -1.821) 7.464 9.550 ( 0.201 -3.412 -2.795) 4.416 9.688 ( -4.727 -15.546 -10.795) 19.508 12.418 ( 0.008 4.645 0.676) 4.694 14.791 ( -2.178 9.097 0.395) 9.363 15.222 ( 1.780 -12.918 5.293) 14.073 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -5.760 4.883 15.687) 17.410 2.965 ( -3.410 -2.761 -2.945) 5.284 3.178 ( 5.219 -1.094 -14.161) 15.132 4.523 ( -14.735 4.107 -6.773) 16.729 4.802 ( 5.516 6.926 -5.813) 10.592 5.455 ( 4.961 -9.646 -9.014) 14.104 6.711 ( -5.151 1.945 9.817) 11.255 6.848 ( -2.405 3.102 13.076) 13.653 7.837 ( -1.687 -0.983 -0.618) 2.048 9.164 ( -9.327 2.972 -3.865) 10.524 9.543 ( 2.677 -1.361 -3.165) 4.363 9.695 ( 15.937 -4.200 -9.246) 18.898 12.417 ( -4.142 2.382 0.693) 4.828 14.819 ( -4.168 5.316 -0.228) 6.759 15.191 ( 7.324 -6.679 5.903) 11.537 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( -0.000 -0.000 26.055) 26.055 3.049 ( -3.495 -6.989 -12.682) 14.896 3.049 ( 3.495 6.989 -12.682) 14.896 4.739 ( -2.367 -4.735 -5.147) 7.383 4.739 ( 2.367 4.735 -5.147) 7.383 5.348 ( -0.000 -0.000 -11.946) 11.946 6.829 ( -2.843 -5.686 12.016) 13.594 6.829 ( 2.843 5.686 12.016) 13.594 7.844 ( 0.000 -0.000 1.808) 1.808 9.392 ( -5.935 -11.869 -8.564) 15.794 9.392 ( 5.935 11.869 -8.564) 15.794 9.522 ( -0.000 -0.000 -2.647) 2.647 12.466 ( -0.000 -0.000 0.577) 0.577 14.988 ( -4.721 -9.442 3.260) 11.048 14.988 ( 4.721 9.442 3.260) 11.048 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 0.000 -0.000 17.863) 17.863 1.673 ( 0.000 0.000 17.863) 17.863 2.555 ( 0.000 -0.000 31.271) 31.271 2.809 ( -0.000 -0.000 -7.936) 7.936 2.809 ( 0.000 0.000 -7.936) 7.936 4.825 ( 0.000 -0.000 -21.918) 21.918 5.712 ( 0.000 -0.000 0.398) 0.398 5.712 ( 0.000 0.000 0.398) 0.398 10.623 ( 0.000 0.000 -3.785) 3.785 10.623 ( 0.000 0.000 -3.785) 3.785 11.621 ( 0.000 0.000 -1.144) 1.144 12.039 ( -0.000 0.000 2.877) 2.877 12.084 ( 0.000 -0.000 2.471) 2.471 12.084 ( 0.000 0.000 2.471) 2.471 15.319 ( 0.000 0.000 0.520) 0.520 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -3.968 -2.291 20.967) 21.462 1.804 ( 4.746 2.740 21.504) 22.192 2.435 ( -3.643 -2.103 1.058) 4.338 2.882 ( 3.605 2.081 -7.693) 8.747 3.153 ( 25.032 14.452 12.411) 31.457 4.843 ( 1.269 0.733 -19.963) 20.017 5.715 ( 1.291 0.746 0.034) 1.492 5.757 ( 3.201 1.848 -0.301) 3.709 9.442 ( -67.716 -39.096 0.931) 78.197 10.599 ( -2.006 -1.158 -3.714) 4.377 11.634 ( -7.971 -4.602 3.447) 9.828 11.979 ( -8.114 -4.684 1.534) 9.493 12.069 ( -1.285 -0.742 2.497) 2.904 12.934 ( 51.014 29.453 -3.462) 59.007 15.382 ( 5.739 3.313 -2.622) 7.126 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 1.021 0.590 20.898) 20.931 1.874 ( 1.115 0.644 28.472) 28.501 2.468 ( 6.534 3.772 -18.394) 19.881 2.976 ( 4.797 2.769 -6.376) 8.446 3.806 ( 30.618 17.677 16.519) 39.023 4.876 ( 1.810 1.045 -14.675) 14.823 5.785 ( 5.100 2.944 -4.076) 7.162 5.854 ( 5.279 3.048 -0.848) 6.154 7.994 ( -57.088 -32.960 -0.679) 65.923 10.528 ( -4.338 -2.504 -3.790) 6.281 11.350 ( -16.054 -9.269 11.675) 21.908 11.723 ( -13.735 -7.930 -3.319) 16.203 12.031 ( -1.934 -1.117 2.590) 3.420 13.880 ( 30.684 17.716 0.229) 35.432 15.569 ( 9.986 5.765 -9.765) 15.110 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 6.594 3.807 17.900) 19.452 1.873 ( -0.384 -0.222 18.956) 18.961 2.693 ( 11.922 6.883 -18.183) 22.807 3.105 ( 6.560 3.788 -5.100) 9.132 4.437 ( 20.323 11.734 12.213) 26.455 4.989 ( 12.048 6.956 -5.679) 15.026 5.938 ( 7.247 4.184 -12.425) 14.980 5.995 ( 7.021 4.054 -0.819) 8.149 6.902 ( -37.361 -21.570 -0.598) 43.144 10.395 ( -7.387 -4.265 -3.899) 9.379 10.939 ( -19.286 -11.135 17.229) 28.156 11.374 ( -16.554 -9.558 -7.425) 20.507 11.989 ( -1.497 -0.864 2.591) 3.115 14.355 ( 12.373 7.143 4.611) 15.012 15.794 ( 8.897 5.137 -13.029) 16.592 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 10.045 5.799 13.557) 17.841 1.885 ( 1.723 0.995 7.392) 7.655 2.964 ( 11.292 6.519 -15.238) 20.055 3.271 ( 7.737 4.467 -4.349) 9.936 4.626 ( 0.195 0.113 -0.692) 0.727 5.499 ( 27.861 16.085 7.256) 32.979 5.915 ( -12.181 -7.032 -12.760) 18.991 6.170 ( 8.218 4.745 -0.213) 9.492 6.500 ( 4.936 2.850 -0.080) 5.700 10.192 ( -10.295 -5.944 -3.564) 12.410 10.501 ( -18.681 -10.785 16.841) 27.366 10.980 ( -17.890 -10.329 -8.780) 22.446 11.968 ( -0.316 -0.182 2.148) 2.179 14.503 ( 1.755 1.013 4.589) 5.017 15.949 ( 4.562 2.634 -10.674) 11.903 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 4.200 2.425 -0.004) 4.849 2.035 ( 10.479 6.050 9.262) 15.238 3.198 ( 9.345 5.395 -15.487) 18.875 3.445 ( 7.217 4.167 -3.927) 9.212 4.552 ( -5.953 -3.437 -4.105) 8.006 5.695 ( -3.056 -1.764 3.371) 4.880 6.122 ( 24.900 14.376 9.760) 30.363 6.360 ( 8.209 4.740 0.530) 9.494 6.786 ( 15.467 8.930 -8.425) 19.747 9.941 ( -11.312 -6.531 -2.443) 13.289 10.117 ( -14.389 -8.307 12.490) 20.786 10.564 ( -18.623 -10.752 -8.689) 23.193 11.973 ( 0.669 0.386 1.156) 1.390 14.479 ( -3.044 -1.757 2.205) 4.149 16.004 ( 0.483 0.279 -6.226) 6.251 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 4.551 2.628 -4.562) 6.959 2.254 ( 8.500 4.907 5.513) 11.257 3.390 ( 7.365 4.252 -17.070) 19.071 3.585 ( 4.782 2.761 -3.450) 6.511 4.398 ( -6.484 -3.743 -3.321) 8.190 5.759 ( 7.373 4.257 13.201) 15.709 6.529 ( 6.263 3.616 0.913) 7.289 6.605 ( 16.946 9.784 8.781) 21.448 7.116 ( 12.504 7.219 -9.435) 17.247 9.702 ( -9.077 -5.241 -0.782) 10.510 9.873 ( -6.806 -3.930 9.902) 12.642 10.139 ( -18.256 -10.540 -10.951) 23.755 11.993 ( 0.861 0.497 0.003) 0.995 14.399 ( -3.355 -1.937 -0.721) 3.941 15.983 ( -2.026 -1.169 -1.740) 2.915 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 3.117 1.800 -8.082) 8.847 2.411 ( 5.089 2.938 2.379) 6.340 3.514 ( 3.075 1.776 -16.757) 17.130 3.651 ( 0.922 0.532 -2.740) 2.939 4.298 ( -1.698 -0.980 -2.833) 3.445 5.968 ( 9.720 5.612 13.816) 17.800 6.630 ( 2.390 1.380 0.911) 2.906 6.872 ( 6.107 3.526 7.795) 10.511 7.329 ( 6.041 3.488 -8.063) 10.662 9.552 ( -3.730 -2.154 0.621) 4.352 9.665 ( -15.640 -9.030 8.738) 20.062 9.902 ( 2.203 1.272 -11.921) 12.189 12.008 ( 0.387 0.223 -0.752) 0.875 14.352 ( -0.325 -0.188 -3.378) 3.399 15.923 ( -3.087 -1.782 2.196) 4.187 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 1.529 0.883 -10.614) 10.760 2.482 ( 1.193 0.689 -0.173) 1.389 3.523 ( -2.081 -1.202 -13.253) 13.469 3.622 ( -3.454 -1.994 -1.808) 4.379 4.323 ( 3.472 2.004 -5.950) 7.175 6.152 ( 5.592 3.229 6.184) 8.941 6.632 ( -2.239 -1.293 0.857) 2.723 6.873 ( -6.062 -3.500 7.283) 10.101 7.387 ( -1.138 -0.657 -8.573) 8.674 9.350 ( -9.459 -5.461 7.910) 13.485 9.542 ( 2.788 1.610 1.016) 3.376 10.082 ( 11.933 6.889 -7.057) 15.481 12.009 ( -0.225 -0.130 -0.810) 0.851 14.396 ( 4.222 2.438 -5.615) 7.436 15.846 ( -3.743 -2.161 5.707) 7.159 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( -0.063 -0.036 -11.402) 11.403 2.467 ( -2.388 -1.379 -2.143) 3.492 3.441 ( -4.698 -2.713 -10.506) 11.824 3.499 ( -7.210 -4.163 -0.666) 8.352 4.425 ( 4.848 2.799 -8.748) 10.386 6.194 ( -2.310 -1.334 -5.094) 5.750 6.533 ( -6.191 -3.574 0.751) 7.188 6.611 ( -16.040 -9.261 7.122) 19.843 7.264 ( -9.470 -5.468 -12.627) 16.704 9.318 ( 7.474 4.315 15.685) 17.903 9.669 ( 8.097 4.675 0.462) 9.361 10.405 ( 15.789 9.116 -6.328) 19.299 12.000 ( -0.514 -0.297 -0.274) 0.654 14.536 ( 7.677 4.432 -7.665) 11.719 15.748 ( -4.937 -2.850 8.955) 10.615 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -3.433 -1.982 -9.572) 10.360 2.381 ( -4.993 -2.883 -3.346) 6.667 3.306 ( -9.403 -5.429 0.602) 10.874 3.321 ( -5.808 -3.353 -9.709) 11.800 4.521 ( 3.052 1.762 -8.753) 9.436 6.011 ( -15.083 -8.708 -4.336) 17.948 6.237 ( -13.868 -8.007 -2.654) 16.232 6.362 ( -8.589 -4.959 0.472) 9.929 7.012 ( -10.530 -6.080 -15.144) 19.421 9.664 ( 21.492 12.408 20.317) 32.072 9.891 ( 10.865 6.273 -0.513) 12.556 10.775 ( 16.305 9.413 -6.539) 19.930 11.989 ( -0.316 -0.182 0.524) 0.638 14.716 ( 7.184 4.148 -9.514) 12.623 15.620 ( -6.239 -3.602 11.269) 13.375 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -8.772 -5.065 -4.089) 10.924 2.251 ( -6.131 -3.540 -3.215) 7.775 3.087 ( -9.454 -5.458 1.493) 11.018 3.164 ( -8.417 -4.860 -9.378) 13.506 4.535 ( -2.631 -1.519 -5.075) 5.915 5.586 ( -19.880 -11.478 3.940) 23.291 5.972 ( -10.091 -5.826 -14.603) 18.682 6.157 ( -9.043 -5.221 0.252) 10.445 6.904 ( 3.484 2.012 -16.164) 16.657 10.142 ( 10.801 6.236 -1.610) 12.576 10.226 ( 26.472 15.284 20.378) 36.738 11.135 ( 15.178 8.763 -7.039) 18.887 11.989 ( 0.315 0.182 1.302) 1.351 14.801 ( -1.548 -0.894 -8.778) 8.958 15.487 ( -4.489 -2.592 9.298) 10.645 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -11.378 -6.569 6.326) 14.582 2.112 ( -6.054 -3.495 -0.674) 7.023 2.894 ( -7.105 -4.102 0.848) 8.247 2.929 ( -11.797 -6.811 -7.384) 15.494 4.343 ( -15.775 -9.108 2.603) 18.401 5.169 ( -14.875 -8.588 -6.344) 18.310 5.808 ( -4.169 -2.407 -7.305) 8.749 5.963 ( -7.729 -4.462 0.343) 8.931 7.238 ( 26.475 15.285 -14.215) 33.714 10.365 ( 8.454 4.881 -2.669) 10.120 10.820 ( 24.868 14.358 17.812) 33.791 11.462 ( 13.440 7.759 -6.666) 16.890 12.005 ( 1.127 0.651 1.918) 2.318 14.581 ( -18.098 -10.449 -4.008) 21.279 15.435 ( -0.767 -0.443 1.171) 1.468 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -6.442 -3.719 19.245) 20.633 1.974 ( -6.146 -3.548 5.047) 8.709 2.666 ( -10.238 -5.911 -1.316) 11.895 2.778 ( -2.877 -1.661 -2.231) 4.002 3.827 ( -27.313 -15.769 6.793) 32.261 4.942 ( -6.048 -3.492 -15.820) 17.293 5.755 ( -1.175 -0.679 -1.900) 2.335 5.814 ( -5.240 -3.025 0.642) 6.084 8.114 ( 50.098 28.924 -5.715) 58.130 10.520 ( 5.120 2.956 -3.450) 6.845 11.323 ( 18.629 10.755 12.171) 24.715 11.744 ( 11.236 6.487 -3.743) 13.503 12.037 ( 1.574 0.909 2.301) 2.932 13.973 ( -35.671 -20.595 -3.998) 41.383 15.411 ( -1.759 -1.016 -2.627) 3.321 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 3.009 1.737 23.829) 24.081 1.827 ( -6.766 -3.906 12.164) 14.457 2.514 ( -2.121 -1.225 10.470) 10.752 2.761 ( 1.024 0.591 -6.027) 6.142 3.207 ( -25.091 -14.486 5.457) 29.482 4.851 ( -2.378 -1.373 -20.282) 20.467 5.729 ( -2.241 -1.294 0.758) 2.697 5.733 ( -0.988 -0.571 -0.365) 1.198 9.460 ( 65.456 37.791 0.085) 75.583 10.601 ( 2.122 1.225 -3.789) 4.513 11.637 ( 8.204 4.736 3.545) 10.115 11.965 ( 7.759 4.480 1.789) 9.137 12.070 ( 1.158 0.669 2.451) 2.792 12.954 ( -52.472 -30.295 -4.446) 60.752 15.357 ( -2.634 -1.521 -1.298) 3.307 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -1.438 1.567 21.108) 21.215 1.931 ( 1.698 9.010 18.435) 20.589 2.476 ( -3.855 5.891 -8.123) 10.749 2.889 ( 8.788 1.710 -4.690) 10.107 3.639 ( 15.402 30.033 11.803) 35.756 4.882 ( -0.305 3.245 -16.810) 17.123 5.743 ( 1.590 1.621 -1.955) 2.996 5.816 ( 4.452 4.725 -0.088) 6.493 8.396 ( -36.816 -56.585 -1.653) 67.528 10.553 ( -1.966 -3.730 -3.652) 5.579 11.437 ( -8.365 -15.655 9.688) 20.221 11.806 ( -7.047 -11.620 -2.134) 13.757 12.040 ( -1.192 -1.672 2.485) 3.224 13.710 ( 20.008 40.364 -2.787) 45.137 15.454 ( 7.481 3.238 -5.386) 9.770 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 1.866 4.757 14.502) 15.376 2.023 ( -4.321 13.344 24.207) 27.977 2.570 ( 7.635 5.992 -18.865) 21.216 3.047 ( 6.353 5.050 -5.801) 9.975 4.256 ( 21.595 25.910 15.110) 36.959 4.908 ( 1.623 1.807 -11.415) 11.671 5.829 ( 6.444 2.199 -7.299) 9.982 5.968 ( 5.394 7.690 -1.637) 9.535 7.298 ( -36.799 -32.965 -4.168) 49.580 10.455 ( -4.645 -5.031 -3.599) 7.735 11.071 ( -13.560 -18.986 15.881) 28.223 11.514 ( -12.448 -12.643 -6.239) 18.807 12.005 ( -1.189 -0.968 2.559) 2.983 14.282 ( 11.216 20.433 2.685) 23.463 15.648 ( 11.169 1.732 -10.650) 15.530 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 6.010 5.608 6.924) 10.748 2.070 ( -6.896 17.308 18.239) 26.073 2.802 ( 12.311 3.919 -16.326) 20.819 3.221 ( 6.517 7.899 -5.356) 11.557 4.681 ( 0.341 12.278 3.798) 12.857 5.138 ( 24.997 6.716 2.605) 26.014 5.988 ( 3.626 2.333 -17.168) 17.701 6.076 ( 1.911 0.585 -0.732) 2.128 6.629 ( -14.698 -1.116 0.820) 14.763 10.290 ( -8.030 -6.538 -3.218) 10.844 10.633 ( -14.534 -19.525 17.330) 29.880 11.149 ( -15.167 -12.985 -8.324) 21.632 11.987 ( -0.849 0.902 2.425) 2.723 14.523 ( 1.355 8.863 4.944) 10.239 15.832 ( 9.421 -1.350 -11.002) 14.547 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 7.692 6.057 0.403) 9.799 2.146 ( -4.463 17.889 12.772) 22.429 3.044 ( 12.267 2.428 -13.735) 18.575 3.411 ( 5.515 8.989 -5.494) 11.891 4.667 ( -7.954 3.521 -3.577) 9.405 5.679 ( 28.061 1.466 5.068) 28.553 5.800 ( -8.486 -2.095 -0.352) 8.747 6.317 ( 12.125 12.363 -4.673) 17.936 6.715 ( 6.508 15.636 -2.160) 17.074 10.057 ( -10.381 -8.202 -1.290) 13.293 10.218 ( -12.220 -16.855 13.118) 24.607 10.748 ( -16.593 -13.097 -8.648) 22.840 11.995 ( -0.514 3.113 1.788) 3.627 14.546 ( -4.253 2.938 3.658) 6.333 15.932 ( 5.544 -4.138 -7.689) 10.343 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 5.128 7.810 -3.707) 10.051 2.268 ( 0.114 14.209 8.567) 16.592 3.265 ( 10.562 2.371 -12.662) 16.658 3.573 ( 3.437 8.045 -6.684) 11.009 4.517 ( -10.152 -0.396 -4.370) 11.059 5.760 ( 0.788 8.956 9.214) 12.874 6.110 ( 23.916 -7.808 4.356) 25.532 6.664 ( 9.158 18.586 1.727) 20.791 7.009 ( 10.018 12.639 -6.995) 17.579 9.799 ( -9.173 -8.490 1.567) 12.597 9.908 ( -7.200 -11.566 7.054) 15.342 10.328 ( -17.338 -13.138 -9.107) 23.583 12.025 ( -0.854 4.822 0.746) 4.953 14.471 ( -5.768 0.888 1.018) 5.924 15.947 ( 2.245 -5.836 -3.440) 7.137 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 0.831 7.878 -6.032) 9.956 2.417 ( 2.266 10.772 4.264) 11.805 3.432 ( 6.802 0.172 -10.310) 12.353 3.684 ( 0.491 7.239 -9.115) 11.650 4.361 ( -6.562 -0.135 -2.792) 7.133 5.935 ( 4.995 13.185 14.470) 20.203 6.357 ( 16.814 -11.990 1.090) 20.680 6.939 ( 2.458 14.574 7.054) 16.377 7.271 ( 7.750 8.538 -8.916) 14.576 9.601 ( -5.799 -5.349 2.145) 8.176 9.751 ( -2.358 -8.059 10.240) 13.243 9.925 ( -12.499 -10.680 -15.522) 22.610 12.054 ( -1.894 5.564 -0.196) 5.880 14.395 ( -3.906 1.641 -1.723) 4.574 15.906 ( 0.390 -6.451 0.541) 6.485 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -1.218 5.575 -7.975) 9.806 2.535 ( -0.514 9.257 0.366) 9.278 3.484 ( 1.694 -4.175 -5.674) 7.245 3.720 ( -4.289 5.923 -10.619) 12.893 4.319 ( 0.063 3.068 -4.104) 5.124 6.130 ( 3.606 8.560 11.088) 14.464 6.463 ( 9.924 -11.819 -0.176) 15.434 7.007 ( -5.891 4.773 8.257) 11.210 7.426 ( 1.091 6.792 -8.357) 10.824 9.442 ( -9.665 -10.724 6.937) 16.016 9.546 ( -3.146 -0.611 0.338) 3.222 9.910 ( 11.183 -0.691 -9.101) 14.435 12.066 ( -3.033 5.336 -0.568) 6.164 14.389 ( 0.223 3.942 -4.091) 5.686 15.841 ( -0.527 -6.398 4.019) 7.574 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -1.976 2.505 -9.368) 9.897 2.575 ( -4.819 8.183 -2.737) 9.883 3.422 ( -1.857 -7.251 -1.794) 7.697 3.653 ( -8.595 3.457 -9.382) 13.185 4.402 ( 3.286 6.053 -7.608) 10.262 6.182 ( 0.520 -5.679 1.657) 5.938 6.478 ( 1.528 -5.417 -1.029) 5.721 6.836 ( -14.332 -3.727 7.467) 16.584 7.418 ( -8.448 3.307 -9.659) 13.251 9.254 ( 0.246 -3.712 11.457) 12.046 9.598 ( 5.358 3.849 0.467) 6.614 10.176 ( 17.499 2.791 -6.991) 19.049 12.057 ( -3.596 4.425 -0.284) 5.709 14.482 ( 4.638 6.255 -6.135) 9.914 15.761 ( -1.643 -6.205 7.153) 9.611 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -3.092 -1.765 -9.624) 10.261 2.537 ( -8.480 7.572 -4.163) 12.107 3.293 ( -3.542 -9.133 0.389) 9.804 3.507 ( -11.083 1.769 -8.504) 14.081 4.521 ( 2.400 7.140 -8.854) 11.625 6.048 ( -3.783 -16.138 -3.704) 16.984 6.380 ( -9.022 -3.237 -4.053) 10.407 6.496 ( -15.725 -7.321 3.361) 17.669 7.214 ( -15.529 -0.566 -11.400) 19.272 9.421 ( 17.041 5.989 18.166) 25.618 9.780 ( 9.525 6.299 -0.276) 11.423 10.530 ( 19.514 3.764 -6.652) 20.957 12.034 ( -3.271 3.143 0.391) 4.553 14.651 ( 6.657 6.963 -7.945) 12.487 15.659 ( -3.409 -5.680 9.670) 11.722 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -5.762 -6.868 -8.245) 12.180 2.441 ( -11.246 7.065 -2.345) 13.487 3.122 ( -5.174 -10.634 0.935) 11.863 3.323 ( -11.576 0.700 -8.329) 14.278 4.604 ( -1.544 7.164 -7.079) 10.189 5.714 ( -13.539 -19.743 2.243) 24.044 6.134 ( -13.315 -2.667 -11.908) 18.061 6.245 ( -7.056 -6.357 -2.343) 9.782 6.957 ( -10.691 -1.178 -11.603) 15.821 9.889 ( 26.324 9.945 19.976) 34.510 10.026 ( 11.134 7.220 -1.000) 13.308 10.898 ( 19.133 3.312 -7.010) 20.645 12.011 ( -2.102 1.763 1.142) 2.971 14.801 ( 2.885 3.637 -8.234) 9.452 15.544 ( -4.364 -2.796 9.443) 10.772 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -8.380 -9.761 -2.359) 13.079 2.296 ( -12.612 5.312 2.315) 13.880 2.901 ( -7.273 -12.533 -1.509) 14.569 3.134 ( -11.336 1.118 -7.252) 13.503 4.570 ( -11.922 5.439 -0.699) 13.123 5.276 ( -13.505 -18.200 1.082) 22.690 5.902 ( -10.027 -1.424 -12.992) 16.473 6.097 ( -7.705 -0.932 -1.219) 7.856 6.940 ( 12.772 -0.344 -13.324) 18.460 10.258 ( 10.064 5.097 -1.830) 11.429 10.480 ( 28.235 10.191 18.813) 35.426 11.242 ( 17.762 2.326 -7.246) 19.324 12.001 ( -0.370 0.598 1.799) 1.932 14.750 ( -9.621 -4.664 -3.620) 11.288 15.487 ( -2.628 3.686 2.317) 5.085 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -7.414 -7.775 10.050) 14.711 2.120 ( -11.570 1.019 9.623) 15.083 2.653 ( -6.561 -11.808 -6.843) 15.143 2.973 ( -10.067 4.183 -4.866) 11.938 4.226 ( -29.252 -2.535 8.836) 30.662 4.985 ( -5.051 -8.025 -10.898) 14.446 5.784 ( -3.807 0.210 -6.019) 7.125 5.944 ( -9.695 1.182 -0.138) 9.768 7.432 ( 43.034 2.392 -9.541) 44.144 10.444 ( 7.104 2.664 -3.129) 8.207 11.028 ( 25.223 6.506 16.065) 30.604 11.547 ( 15.968 1.168 -6.088) 17.129 12.012 ( 1.296 -0.097 2.276) 2.620 14.380 ( -25.721 -8.717 -0.987) 27.176 15.490 ( -3.923 6.056 -4.421) 8.462 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -0.512 10.939 1.011) 10.998 2.332 ( 1.610 16.223 19.478) 25.400 2.700 ( 1.482 7.393 -15.526) 17.260 3.179 ( 7.689 8.080 -6.526) 12.923 4.736 ( 20.097 17.950 10.141) 28.791 4.962 ( -6.715 7.145 -6.384) 11.700 5.915 ( 7.469 7.438 -12.565) 16.401 6.089 ( 0.823 2.684 -3.131) 4.205 6.852 ( -15.302 -9.183 -6.618) 19.033 10.321 ( -4.065 -8.780 -2.318) 9.949 10.621 ( -10.311 -25.785 17.471) 32.809 11.239 ( -11.540 -15.157 -7.659) 20.532 12.003 ( 0.006 0.826 2.311) 2.454 14.628 ( 0.197 13.877 2.813) 14.160 15.633 ( 10.012 -2.812 -6.809) 12.430 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 3.255 11.344 -3.644) 12.352 2.459 ( -7.843 20.468 18.567) 28.726 2.857 ( 11.293 2.193 -15.069) 18.958 3.397 ( 7.238 9.495 -6.818) 13.749 4.893 ( -10.370 7.859 -3.988) 13.609 5.229 ( 24.072 3.514 5.081) 24.852 5.952 ( -9.501 -0.901 -5.968) 11.256 6.212 ( 13.245 12.877 -10.069) 21.039 6.813 ( 1.740 15.203 -0.420) 15.309 10.110 ( -8.351 -14.910 6.071) 18.136 10.219 ( -8.842 -18.536 7.856) 21.988 10.869 ( -13.900 -15.422 -8.300) 22.360 12.030 ( 0.640 3.499 2.120) 4.141 14.678 ( -5.165 6.378 3.757) 9.026 15.752 ( 8.621 -6.173 -6.240) 12.303 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 5.445 12.109 -4.733) 14.095 2.500 ( -7.798 16.634 11.034) 21.430 3.096 ( 12.220 3.365 -8.691) 15.368 3.596 ( 4.834 9.737 -8.486) 13.791 4.739 ( -13.765 3.315 -5.009) 15.019 5.617 ( 23.043 -6.185 -0.912) 23.876 5.898 ( -2.612 12.300 7.816) 14.806 6.611 ( 15.411 15.692 -7.633) 23.281 7.041 ( 4.424 16.464 -0.719) 17.064 9.791 ( -6.145 -18.990 12.067) 23.324 9.945 ( -8.843 -9.811 -1.674) 13.314 10.466 ( -15.268 -15.487 -8.683) 23.416 12.089 ( 0.379 6.095 1.473) 6.281 14.609 ( -7.519 3.353 2.474) 8.596 15.801 ( 5.800 -8.652 -3.612) 11.025 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 2.808 12.039 -5.296) 13.449 2.545 ( -3.391 13.050 6.275) 14.872 3.304 ( 8.629 1.382 -3.753) 9.511 3.759 ( 2.136 11.440 -12.010) 16.724 4.528 ( -12.412 1.351 -3.808) 13.053 5.909 ( 20.856 -11.206 -2.056) 23.765 6.045 ( 0.826 17.812 13.786) 22.539 6.986 ( 9.477 13.382 0.969) 16.426 7.259 ( 4.660 12.572 -5.091) 14.342 9.574 ( -0.442 -13.372 9.539) 16.432 9.724 ( -6.196 -7.390 -2.047) 9.858 10.050 ( -15.427 -14.971 -10.189) 23.789 12.153 ( -1.137 7.718 0.608) 7.824 14.516 ( -6.837 3.723 0.346) 7.793 15.787 ( 3.643 -10.007 -0.400) 10.657 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -3.085 9.695 -5.433) 11.534 2.645 ( 0.169 11.382 1.197) 11.446 3.401 ( 3.623 -3.056 1.133) 4.873 3.880 ( -3.257 12.893 -15.270) 20.248 4.385 ( -5.105 2.404 -2.887) 6.339 6.048 ( 10.929 -15.597 2.887) 19.262 6.278 ( 5.121 16.906 8.122) 19.442 7.133 ( -2.804 4.876 9.347) 10.909 7.464 ( 4.666 11.045 -9.272) 15.157 9.455 ( -3.463 -10.260 9.883) 14.661 9.604 ( -4.362 -5.325 0.868) 6.938 9.734 ( 0.802 -8.576 -15.506) 17.738 12.193 ( -3.336 7.901 0.047) 8.577 14.468 ( -3.855 5.887 -1.829) 7.271 15.739 ( 2.649 -10.224 2.646) 10.888 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -5.445 6.236 -5.856) 10.141 2.739 ( -2.317 10.289 -4.269) 11.377 3.377 ( -0.721 -6.214 5.597) 8.394 3.867 ( -10.244 8.549 -13.705) 19.127 4.422 ( 2.561 7.704 -6.129) 10.172 6.006 ( 5.050 -19.451 1.991) 20.194 6.489 ( 1.294 12.485 2.174) 12.739 7.018 ( -11.125 -3.087 9.673) 15.062 7.577 ( -3.371 7.335 -8.301) 11.579 9.235 ( -5.265 -9.294 7.725) 13.182 9.556 ( 2.547 1.206 -0.397) 2.846 9.882 ( 16.792 -1.890 -8.765) 19.036 12.193 ( -5.150 6.756 0.087) 8.496 14.507 ( 0.437 7.934 -3.788) 8.803 15.681 ( 1.936 -9.449 5.323) 11.017 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -6.642 1.940 -6.897) 9.770 2.763 ( -6.316 9.620 -8.158) 14.107 3.265 ( -3.714 -8.368 8.971) 12.818 3.732 ( -12.235 4.167 -11.664) 17.410 4.570 ( 2.731 11.234 -8.115) 14.125 5.859 ( 2.180 -22.062 -1.577) 22.226 6.538 ( -7.191 6.432 -3.556) 10.282 6.710 ( -17.513 -7.768 6.191) 20.134 7.472 ( -13.237 1.141 -8.145) 15.584 9.221 ( 9.698 0.631 13.558) 16.681 9.682 ( 8.257 4.354 -0.485) 9.347 10.202 ( 20.680 0.155 -7.499) 21.998 12.154 ( -5.794 4.737 0.588) 7.508 14.631 ( 4.200 8.085 -5.355) 10.568 15.619 ( 0.594 -7.414 7.315) 10.432 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( -8.294 -3.111 -8.020) 11.949 2.719 ( -10.069 9.979 -6.900) 15.766 3.089 ( -5.083 -11.887 8.436) 15.437 3.548 ( -12.650 2.260 -10.055) 16.317 4.716 ( 0.214 12.578 -7.120) 14.454 5.645 ( -2.703 -21.888 -3.015) 22.259 6.299 ( -14.114 -9.783 3.759) 17.580 6.411 ( -15.286 2.564 -11.626) 19.375 7.198 ( -16.862 -1.766 -6.323) 18.095 9.548 ( 22.438 6.722 17.803) 29.421 9.901 ( 11.069 5.345 -1.324) 12.363 10.566 ( 21.255 0.183 -7.381) 22.501 12.095 ( -5.075 2.436 1.238) 5.763 14.776 ( 4.355 4.115 -5.260) 7.973 15.565 ( -0.763 -2.303 6.821) 7.240 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -9.778 -6.631 -6.843) 13.653 2.597 ( -14.944 6.703 5.813) 17.380 2.875 ( -4.535 -13.191 -2.888) 14.244 3.355 ( -12.396 2.347 -8.049) 14.965 4.815 ( -4.416 13.891 -4.290) 15.194 5.306 ( -12.282 -19.762 2.607) 23.413 6.086 ( -3.453 -4.867 -9.006) 10.804 6.154 ( -12.996 -0.368 -9.068) 15.851 6.915 ( -11.335 -3.684 -5.226) 13.015 10.046 ( 24.837 5.836 15.741) 29.978 10.155 ( 14.322 5.167 0.799) 15.247 10.920 ( 20.322 -0.846 -7.668) 21.737 12.037 ( -3.202 0.547 1.842) 3.734 14.806 ( -2.049 -3.911 -1.060) 4.540 15.570 ( -0.705 6.190 0.690) 6.268 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 3.456 12.275 -6.427) 14.281 2.810 ( -10.141 11.835 4.082) 16.111 2.918 ( 13.629 6.514 -0.083) 15.106 3.588 ( 7.505 10.030 -9.459) 15.697 4.939 ( 1.052 -2.766 -4.248) 5.177 5.322 ( 0.326 5.567 -4.107) 6.926 6.091 ( -3.501 15.170 4.314) 16.155 6.496 ( 14.671 14.403 -11.565) 23.588 7.135 ( 4.435 16.570 -1.681) 17.235 9.680 ( -5.910 -23.206 15.515) 28.534 9.968 ( -5.232 -11.194 -2.150) 12.542 10.544 ( -12.901 -17.441 -8.157) 23.177 12.118 ( 2.786 5.169 1.683) 6.108 14.760 ( -5.504 1.723 0.761) 5.817 15.619 ( 4.979 -6.461 -0.267) 8.161 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 5.368 12.520 -5.014) 14.516 2.762 ( -7.438 9.628 0.894) 12.199 3.174 ( 9.382 4.052 4.535) 11.181 3.812 ( 5.963 12.619 -11.556) 18.120 4.796 ( -14.470 2.459 -3.743) 15.147 5.468 ( 16.346 -8.375 -5.657) 19.218 6.244 ( -1.036 20.894 11.077) 23.671 6.891 ( 14.985 11.749 -6.276) 20.049 7.348 ( 2.012 14.784 -1.616) 15.007 9.421 ( -0.556 -17.043 10.523) 20.038 9.761 ( -6.567 -9.119 -2.000) 11.415 10.142 ( -13.918 -17.232 -9.024) 23.918 12.222 ( 1.909 7.080 1.138) 7.421 14.678 ( -6.551 3.643 1.046) 7.568 15.612 ( 3.898 -10.059 0.357) 10.794 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 1.101 11.385 -5.419) 12.657 2.758 ( -2.685 8.131 -0.115) 8.564 3.308 ( 4.669 -0.960 7.378) 8.784 4.041 ( 3.184 16.941 -13.478) 21.881 4.569 ( -13.792 2.764 -3.136) 14.411 5.639 ( 15.879 -15.626 -4.043) 22.642 6.441 ( 0.009 20.552 11.619) 23.609 7.165 ( 5.371 4.334 4.946) 8.491 7.517 ( 2.524 13.687 -6.084) 15.189 9.328 ( 4.686 -10.677 7.570) 13.902 9.591 ( -3.538 -6.292 -2.840) 7.757 9.748 ( -12.133 -15.155 -10.656) 22.146 12.308 ( -0.648 7.510 0.540) 7.557 14.624 ( -5.853 7.408 0.283) 9.445 15.564 ( 3.875 -12.337 1.944) 13.077 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( -6.209 8.249 -4.701) 11.344 2.831 ( 1.351 6.823 -5.693) 8.988 3.326 ( 0.669 -4.051 11.637) 12.340 4.174 ( -10.838 15.258 -13.566) 23.114 4.463 ( 0.352 6.333 -4.209) 7.612 5.675 ( 9.486 -20.838 -2.054) 22.988 6.634 ( -0.157 17.168 6.815) 18.472 7.150 ( -6.753 -2.463 10.800) 12.974 7.680 ( 0.619 9.827 -6.889) 12.017 9.238 ( -5.546 -10.079 5.913) 12.935 9.530 ( -0.419 -2.984 -2.280) 3.779 9.591 ( 11.668 -5.608 -10.883) 16.912 12.340 ( -3.790 6.422 0.344) 7.465 14.626 ( -3.924 9.871 -1.076) 10.677 15.514 ( 4.728 -12.176 3.837) 13.614 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( -9.032 4.451 -4.429) 11.000 2.897 ( -0.757 4.615 -12.763) 13.593 3.261 ( -3.155 -4.644 17.102) 18.000 4.021 ( -15.765 6.101 -11.353) 20.363 4.636 ( 4.304 13.706 -7.066) 16.009 5.578 ( 4.775 -21.798 -2.616) 22.468 6.722 ( -6.087 7.214 2.097) 9.669 6.933 ( -13.791 -2.336 8.561) 16.399 7.671 ( -8.623 1.361 -6.297) 10.764 9.114 ( 1.839 -2.166 7.110) 7.657 9.582 ( 6.524 1.153 -0.881) 6.684 9.842 ( 19.913 -2.069 -8.722) 21.838 12.307 ( -6.173 4.321 0.635) 7.562 14.679 ( -0.710 8.254 -2.428) 8.633 15.493 ( 4.876 -8.407 5.253) 11.048 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -11.072 0.159 -5.418) 12.327 2.897 ( -2.317 1.218 -16.941) 17.142 3.121 ( -8.782 -3.741 21.061) 23.123 3.800 ( -14.456 2.311 -11.336) 18.515 4.826 ( 2.333 12.125 -5.572) 13.547 5.440 ( 1.997 -16.772 -5.496) 17.762 6.471 ( -17.064 -11.011 8.907) 22.175 6.735 ( -15.440 8.052 -7.426) 18.931 7.446 ( -14.677 -3.637 -4.355) 15.736 9.283 ( 14.961 5.456 12.557) 20.280 9.751 ( 10.637 2.230 -1.332) 10.950 10.189 ( 21.928 -1.455 -8.203) 23.458 12.222 ( -6.941 1.865 1.158) 7.280 14.746 ( 2.063 1.808 -2.176) 3.501 15.522 ( 3.976 -0.668 4.371) 5.946 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 6.583 9.451 -4.576) 12.394 2.886 ( -4.147 3.249 -10.071) 11.365 3.236 ( 3.702 2.145 16.780) 17.317 4.089 ( 9.276 14.793 -10.746) 20.503 4.815 ( -5.804 -1.842 -3.002) 6.790 5.317 ( 1.153 -5.689 -7.557) 9.529 6.648 ( -0.700 18.426 10.458) 21.198 7.045 ( 12.111 3.659 0.826) 12.679 7.627 ( 1.569 12.990 -3.789) 13.622 9.160 ( 2.463 -8.506 5.749) 10.558 9.594 ( -4.266 -7.448 -1.406) 8.697 9.800 ( -12.402 -16.891 -9.217) 22.892 12.351 ( 3.307 5.591 0.776) 6.542 14.755 ( -0.235 4.083 0.063) 4.090 15.422 ( -1.917 -8.750 3.046) 9.461 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 0.299 8.549 -6.494) 10.740 2.856 ( -0.911 1.572 -7.585) 7.799 3.279 ( 1.337 -1.492 17.248) 17.364 4.395 ( 7.256 17.688 -9.185) 21.211 4.630 ( -14.940 3.127 -3.382) 15.634 5.309 ( 9.099 -17.027 -7.325) 20.648 6.810 ( -0.557 16.042 9.046) 18.425 7.165 ( 1.728 -3.678 7.750) 8.751 7.770 ( 0.923 10.526 -2.527) 10.865 9.181 ( 4.496 -3.378 1.402) 5.796 9.435 ( -4.601 -11.532 -9.383) 15.562 9.518 ( -2.790 -5.328 -3.061) 6.748 12.430 ( -0.168 4.501 0.446) 4.526 14.808 ( -3.202 11.062 0.978) 11.558 15.309 ( 2.596 -13.387 2.869) 13.935 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.657 ( -8.553 4.701 -5.320) 11.115 2.895 ( 2.605 -0.450 -11.748) 12.042 3.268 ( -0.715 -1.224 19.881) 19.932 4.372 ( -18.215 4.438 -7.664) 20.254 4.679 ( 6.204 12.348 -5.434) 14.849 5.281 ( 7.735 -15.937 -6.714) 18.945 6.889 ( -6.491 5.284 6.308) 10.481 7.088 ( -4.375 -0.389 9.511) 10.477 7.806 ( -5.520 2.096 -2.363) 6.359 9.116 ( -4.058 -1.164 0.024) 4.222 9.464 ( 11.014 -3.361 -5.582) 12.797 9.527 ( 8.978 -1.304 -5.106) 10.410 12.430 ( -3.872 2.430 0.473) 4.596 14.822 ( -6.661 7.773 0.282) 10.240 15.293 ( 8.712 -8.258 3.635) 12.543 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( -2.492 -4.984 -8.846) 10.455 2.815 ( 2.492 4.984 -8.846) 10.455 3.265 ( -0.000 -0.000 21.195) 21.195 4.647 ( -2.470 -4.941 -3.345) 6.457 4.647 ( 2.470 4.941 -3.345) 6.457 5.080 ( -0.000 -0.000 -12.544) 12.544 7.048 ( -3.368 -6.736 8.177) 11.116 7.048 ( 3.368 6.736 8.177) 11.116 7.878 ( -0.000 -0.000 1.287) 1.287 9.228 ( -3.727 -7.455 -6.435) 10.530 9.228 ( 3.727 7.455 -6.435) 10.530 9.473 ( -0.000 -0.000 -1.848) 1.848 12.476 ( -0.000 -0.000 0.382) 0.382 15.047 ( -5.718 -11.436 2.214) 12.976 15.047 ( 5.718 11.436 2.214) 12.976 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 0.000 -0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 2.706 ( -0.000 -0.000 0.000) 0.000 2.706 ( 0.000 -0.000 0.000) 0.000 2.930 ( 0.000 -0.000 0.000) 0.000 4.546 ( -0.000 -0.000 0.000) 0.000 5.716 ( 0.000 -0.000 0.000) 0.000 5.716 ( 0.000 -0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 11.609 ( 0.000 0.000 0.000) 0.000 12.070 ( 0.000 -0.000 0.000) 0.000 12.111 ( 0.000 0.000 0.000) 0.000 12.111 ( 0.000 0.000 0.000) 0.000 15.325 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -0.425 -0.245 8.328) 8.343 1.943 ( 5.002 2.888 -10.778) 12.228 2.477 ( -9.220 -5.323 7.508) 13.028 2.739 ( 2.900 1.674 -4.464) 5.581 3.348 ( 25.586 14.772 0.008) 29.545 4.590 ( 3.749 2.165 0.271) 4.338 5.723 ( 0.602 0.348 0.568) 0.898 5.745 ( 2.574 1.486 -0.757) 3.067 9.453 ( -66.316 -38.287 0.460) 76.576 10.559 ( -2.030 -1.172 0.059) 2.345 11.672 ( -4.143 -2.392 0.148) 4.787 11.990 ( -10.398 -6.003 -0.461) 12.015 12.096 ( -1.221 -0.705 0.030) 1.410 12.903 ( 50.808 29.334 0.468) 58.669 15.352 ( 2.358 1.361 -0.571) 2.782 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 1.284 0.742 13.018) 13.103 2.033 ( 0.649 0.375 -22.330) 22.343 2.411 ( 5.055 2.918 21.148) 21.939 2.835 ( 5.435 3.138 -6.382) 8.951 3.976 ( 27.785 16.042 -2.314) 32.167 4.714 ( 7.567 4.369 2.613) 9.120 5.742 ( 1.069 0.617 -0.481) 1.325 5.833 ( 5.120 2.956 -1.074) 6.008 8.021 ( -56.285 -32.496 3.088) 65.065 10.485 ( -4.632 -2.674 -0.206) 5.352 11.502 ( -10.231 -5.907 -1.397) 11.896 11.656 ( -18.294 -10.562 1.187) 21.157 12.060 ( -1.788 -1.032 0.172) 2.072 13.903 ( 34.865 20.129 2.261) 40.322 15.430 ( 4.502 2.599 -3.883) 6.488 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 4.500 2.598 13.903) 14.842 2.000 ( -1.681 -0.971 -9.002) 9.209 2.645 ( 12.744 7.358 14.697) 20.798 2.983 ( 7.472 4.314 -6.215) 10.634 4.459 ( 11.076 6.395 -6.447) 14.322 5.026 ( 22.244 12.843 6.733) 26.553 5.771 ( 1.216 0.702 -3.350) 3.633 5.976 ( 7.403 4.274 -0.847) 8.590 6.994 ( -31.981 -18.464 8.748) 37.950 10.345 ( -7.693 -4.441 -0.799) 8.919 11.143 ( -22.803 -13.166 -11.809) 28.858 11.264 ( -13.712 -7.917 10.978) 19.267 12.022 ( -1.464 -0.845 0.403) 1.738 14.465 ( 14.869 8.584 5.944) 18.169 15.557 ( 6.592 3.806 -9.376) 12.077 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 0.727 0.420 2.383) 2.526 2.076 ( 6.874 3.969 12.335) 14.668 2.916 ( 10.299 5.946 9.561) 15.259 3.168 ( 8.533 4.927 -5.203) 11.142 4.541 ( -1.283 -0.741 -4.412) 4.654 5.609 ( 23.188 13.387 1.914) 26.843 5.804 ( 5.158 2.978 1.745) 6.206 6.164 ( 8.836 5.101 -0.339) 10.208 6.616 ( -2.196 -1.268 10.764) 11.059 10.139 ( -10.121 -5.843 -1.321) 11.761 10.587 ( -24.822 -14.331 -12.155) 31.133 10.946 ( -14.617 -8.439 9.118) 19.183 11.997 ( -0.654 -0.378 0.530) 0.923 14.626 ( 0.693 0.400 7.322) 7.366 15.714 ( 6.576 3.797 -11.638) 13.896 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 1.765 1.019 6.005) 6.341 2.238 ( 7.008 4.046 9.431) 12.427 3.109 ( 7.060 4.076 6.163) 10.220 3.359 ( 8.030 4.636 -3.907) 10.062 4.461 ( -4.942 -2.853 -2.267) 6.140 5.834 ( 7.253 4.188 8.898) 12.220 6.251 ( 23.121 13.349 1.153) 26.723 6.366 ( 8.622 4.978 0.053) 9.955 6.762 ( 11.943 6.895 6.916) 15.427 9.900 ( -10.482 -6.052 -1.350) 12.179 10.055 ( -20.948 -12.094 -15.680) 28.827 10.598 ( -15.892 -9.175 9.432) 20.633 11.991 ( 0.021 0.012 0.420) 0.421 14.560 ( -5.377 -3.104 5.609) 8.367 15.837 ( 4.124 2.381 -9.536) 10.659 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 1.326 0.766 4.109) 4.385 2.379 ( 5.062 2.923 5.844) 8.266 3.251 ( 5.347 3.087 3.626) 7.160 3.520 ( 5.783 3.339 -2.432) 7.107 4.344 ( -4.816 -2.781 -0.327) 5.571 6.027 ( 8.532 4.926 11.127) 14.862 6.540 ( 6.310 3.643 0.133) 7.287 6.707 ( 16.300 9.411 -0.710) 18.835 7.055 ( 12.146 7.012 5.099) 14.923 9.677 ( -11.408 -6.586 -17.982) 22.290 9.684 ( -7.979 -4.607 -0.884) 9.256 10.234 ( -15.572 -8.990 10.090) 20.618 11.995 ( 0.265 0.153 0.196) 0.363 14.425 ( -5.678 -3.278 3.216) 7.303 15.902 ( 1.728 0.998 -5.831) 6.163 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 0.485 0.280 1.253) 1.372 2.459 ( 1.829 1.056 1.971) 2.889 3.341 ( 2.202 1.271 1.210) 2.815 3.612 ( 2.118 1.223 -0.826) 2.581 4.262 ( -2.031 -1.172 0.188) 2.352 6.174 ( 3.630 2.096 4.751) 6.336 6.640 ( 2.308 1.333 0.046) 2.665 6.966 ( 5.923 3.420 -0.301) 6.846 7.258 ( 4.818 2.782 2.277) 6.012 9.547 ( -1.017 -0.587 -11.463) 11.523 9.556 ( -2.987 -1.725 -0.281) 3.461 9.935 ( -8.865 -5.118 7.466) 12.670 12.000 ( 0.135 0.078 0.043) 0.162 14.329 ( -2.340 -1.351 1.023) 2.890 15.924 ( 0.391 0.226 -1.922) 1.974 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -1.618 -2.802 0.000) 3.236 2.077 ( 5.449 9.439 0.000) 10.899 2.378 ( -1.287 -2.229 0.000) 2.573 2.801 ( 2.657 4.602 -0.000) 5.314 3.810 ( 16.853 29.189 0.000) 33.705 4.665 ( 2.960 5.127 0.000) 5.920 5.727 ( 0.053 0.092 0.000) 0.106 5.815 ( 3.139 5.437 0.000) 6.278 8.377 ( -35.097 -60.790 0.000) 70.195 10.514 ( -2.055 -3.560 0.000) 4.110 11.560 ( -5.081 -8.801 0.000) 10.163 11.762 ( -9.784 -16.946 -0.000) 19.567 12.067 ( -1.016 -1.760 0.000) 2.032 13.679 ( 23.447 40.612 0.000) 46.895 15.402 ( 2.110 3.655 0.000) 4.220 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 2.053 -5.352 3.024) 6.481 2.213 ( -4.588 14.507 -7.878) 17.134 2.482 ( 12.426 4.158 14.349) 19.432 2.921 ( 5.399 5.685 -3.848) 8.733 4.392 ( 15.098 24.642 -3.851) 29.155 4.805 ( 11.080 4.086 4.052) 12.485 5.736 ( 1.601 -0.414 -1.241) 2.068 5.949 ( 4.323 7.837 -0.518) 8.965 7.294 ( -31.400 -36.184 3.498) 48.036 10.413 ( -5.124 -4.711 -0.301) 6.967 11.323 ( -14.256 -14.403 -11.758) 23.429 11.361 ( -11.721 -16.721 11.510) 23.441 12.035 ( -0.962 -1.085 0.162) 1.460 14.337 ( 16.335 20.919 2.607) 26.669 15.493 ( 4.367 3.451 -4.135) 6.934 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 6.481 -3.754 5.104) 9.063 2.269 ( -6.051 16.643 1.955) 17.816 2.769 ( 13.331 5.513 11.567) 18.491 3.094 ( 7.303 7.050 -5.533) 11.561 4.623 ( -3.933 9.370 -5.055) 11.350 5.248 ( 28.175 8.043 4.400) 29.629 5.783 ( 2.781 2.870 -2.081) 4.506 6.079 ( 4.078 2.789 0.660) 4.985 6.718 ( -9.815 -4.974 7.747) 13.457 10.245 ( -8.438 -5.766 -0.843) 10.255 10.805 ( -20.736 -20.697 -8.711) 30.565 11.057 ( -10.992 -12.841 7.176) 18.363 12.017 ( -0.846 0.702 0.374) 1.161 14.638 ( 3.046 8.011 6.035) 10.482 15.618 ( 6.895 1.988 -9.079) 11.572 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 7.392 0.511 6.460) 9.831 2.336 ( -4.188 14.670 6.155) 16.451 3.018 ( 9.484 5.726 9.144) 14.364 3.289 ( 6.932 6.792 -5.611) 11.210 4.571 ( -8.084 3.309 -3.180) 9.296 5.699 ( 17.245 -0.987 1.318) 17.323 5.953 ( 12.993 7.722 8.561) 17.371 6.235 ( 12.790 5.443 -2.238) 14.079 6.767 ( 3.927 14.928 6.349) 16.690 10.021 ( -10.401 -6.241 -1.152) 12.185 10.254 ( -19.880 -18.992 -12.064) 30.024 10.723 ( -12.540 -13.875 7.776) 20.255 12.019 ( -0.956 2.828 0.421) 3.015 14.648 ( -5.652 1.529 6.215) 8.539 15.748 ( 6.867 -0.433 -9.726) 11.914 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 3.405 4.447 4.627) 7.265 2.416 ( -1.194 10.849 6.290) 12.597 3.214 ( 5.711 7.625 6.248) 11.392 3.454 ( 5.796 4.247 -4.349) 8.399 4.444 ( -8.368 0.799 -0.992) 8.465 5.941 ( 11.145 5.029 6.818) 13.999 6.236 ( 16.126 -4.493 7.899) 18.510 6.607 ( 16.272 13.818 -5.790) 22.119 7.022 ( 6.032 16.129 6.466) 18.394 9.784 ( -10.302 -7.990 -4.952) 13.946 9.796 ( -13.011 -11.466 -11.979) 21.077 10.360 ( -13.230 -14.631 8.823) 21.609 12.036 ( -1.537 4.580 0.259) 4.839 14.526 ( -8.097 -0.341 4.264) 9.158 15.835 ( 5.016 -2.630 -7.132) 9.108 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( -1.051 6.220 1.786) 6.557 2.499 ( -0.647 8.077 3.914) 8.998 3.356 ( 1.497 8.169 3.037) 8.843 3.566 ( 4.055 1.045 -2.249) 4.753 4.324 ( -5.805 0.493 0.281) 5.833 6.164 ( 6.298 7.830 5.368) 11.393 6.403 ( 12.069 -10.648 4.241) 16.644 6.971 ( 9.111 12.919 -4.650) 16.478 7.240 ( 3.320 9.963 6.198) 12.195 9.546 ( -3.005 -6.381 -16.308) 17.768 9.608 ( -5.737 -3.191 -0.425) 6.578 10.006 ( -10.665 -13.873 9.674) 19.995 12.053 ( -2.424 5.548 0.078) 6.055 14.399 ( -6.208 0.762 2.045) 6.580 15.873 ( 3.450 -3.948 -3.596) 6.357 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -3.460 5.993 0.000) 6.921 2.535 ( -3.439 5.956 0.000) 6.878 3.412 ( -3.599 6.234 0.000) 7.198 3.606 ( 0.936 -1.621 0.000) 1.872 4.274 ( -1.319 2.285 0.000) 2.638 6.266 ( -4.043 7.003 0.000) 8.086 6.449 ( 9.525 -16.497 0.000) 19.049 7.122 ( -4.678 8.102 0.000) 9.355 7.316 ( -1.830 3.170 0.000) 3.660 9.515 ( 1.257 -2.177 0.000) 2.514 9.547 ( -0.003 0.006 0.000) 0.007 9.810 ( 3.968 -6.873 0.000) 7.936 12.060 ( -3.239 5.611 0.000) 6.479 14.348 ( -1.918 3.322 0.000) 3.836 15.881 ( 2.615 -4.529 -0.000) 5.230 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 0.647 1.121 0.000) 1.294 2.486 ( 4.838 8.379 0.000) 9.675 2.608 ( 6.983 12.095 -0.000) 13.966 3.063 ( 5.010 8.677 0.000) 10.019 4.844 ( 1.861 3.224 0.000) 3.722 4.896 ( 12.275 21.262 0.000) 24.551 5.769 ( 2.893 5.010 0.000) 5.785 6.065 ( 0.805 1.394 0.000) 1.610 6.785 ( -6.376 -11.043 0.000) 12.752 10.293 ( -4.419 -7.654 0.000) 8.839 10.881 ( -14.946 -25.888 0.000) 29.892 11.084 ( -8.493 -14.710 -0.000) 16.985 12.028 ( 0.301 0.521 0.000) 0.602 14.657 ( 6.212 10.759 0.000) 12.423 15.560 ( 2.002 3.467 0.000) 4.003 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 6.070 5.724 2.905) 8.834 2.556 ( -4.274 10.066 -0.333) 10.941 2.911 ( 11.803 11.040 8.104) 18.079 3.247 ( 6.240 7.763 -4.073) 10.760 4.802 ( -10.785 8.159 -2.885) 13.828 5.299 ( 20.892 -2.209 2.010) 21.105 5.947 ( 4.421 12.989 4.280) 14.373 6.088 ( 8.096 2.685 -1.948) 8.749 6.836 ( 5.229 13.240 2.468) 14.448 10.111 ( -7.676 -8.005 -0.442) 11.100 10.354 ( -16.848 -24.136 -4.634) 29.798 10.769 ( -10.484 -16.125 3.084) 19.479 12.055 ( 0.640 3.178 0.174) 3.246 14.754 ( -2.451 3.374 3.450) 5.412 15.633 ( 4.560 -0.326 -4.853) 6.667 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 6.482 9.288 3.362) 11.815 2.574 ( -3.830 8.481 2.628) 9.670 3.201 ( 7.783 13.603 9.839) 18.505 3.408 ( 5.104 4.893 -7.004) 9.952 4.656 ( -13.070 5.065 -1.402) 14.087 5.596 ( 21.549 -9.115 0.511) 23.403 6.142 ( 4.643 14.332 13.516) 20.240 6.434 ( 18.040 12.673 -8.248) 23.539 7.092 ( 5.847 16.328 4.184) 17.841 9.853 ( -12.690 -17.811 -7.660) 23.172 9.899 ( -10.423 -9.319 -2.403) 14.186 10.413 ( -11.754 -17.274 5.119) 21.511 12.107 ( -0.026 5.790 0.175) 5.793 14.678 ( -7.982 1.373 4.082) 9.069 15.700 ( 5.659 -4.216 -5.940) 9.224 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 1.743 10.408 1.111) 10.611 2.606 ( -1.699 7.775 3.979) 8.898 3.436 ( 3.275 14.256 11.105) 18.365 3.517 ( 3.172 3.075 -9.741) 10.696 4.482 ( -11.231 2.798 0.445) 11.583 5.861 ( 21.136 -11.911 -1.664) 24.318 6.346 ( 1.320 14.125 13.447) 19.546 6.869 ( 16.502 12.953 -8.416) 22.603 7.317 ( 2.564 12.977 6.680) 14.819 9.523 ( -5.516 -12.799 -13.692) 19.537 9.682 ( -7.493 -5.431 -0.256) 9.258 10.037 ( -11.533 -17.686 7.231) 22.318 12.160 ( -1.641 7.581 0.050) 7.756 14.548 ( -8.627 2.721 2.732) 9.450 15.739 ( 5.355 -6.947 -4.158) 9.708 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -3.425 9.801 -0.091) 10.383 2.652 ( -1.945 6.527 1.974) 7.091 3.560 ( 2.249 0.160 5.597) 6.034 3.595 ( -4.368 14.773 -5.284) 16.287 4.354 ( -5.801 2.367 0.547) 6.289 6.049 ( 16.409 -17.272 -1.703) 23.885 6.446 ( -4.693 12.428 6.085) 14.611 7.194 ( 6.743 9.339 -6.009) 12.992 7.412 ( -3.231 7.616 6.336) 10.420 9.436 ( 4.504 -4.629 -12.114) 13.728 9.554 ( -2.321 -2.421 0.332) 3.370 9.706 ( -5.805 -15.930 8.201) 18.834 12.194 ( -3.606 8.058 -0.009) 8.828 14.460 ( -5.986 5.525 0.916) 8.197 15.751 ( 5.029 -8.266 -1.434) 9.781 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 6.731 11.659 0.000) 13.463 2.655 ( 1.108 1.919 -0.000) 2.215 3.209 ( 9.917 17.176 0.000) 19.833 3.382 ( 3.351 5.804 0.000) 6.702 4.891 ( -0.732 -1.269 0.000) 1.465 5.259 ( 0.952 1.648 0.000) 1.903 6.236 ( 9.037 15.653 0.000) 18.074 6.283 ( 9.335 16.168 0.000) 18.669 7.124 ( 8.396 14.542 0.000) 16.792 9.872 ( -12.136 -21.021 0.000) 24.273 9.946 ( -6.602 -11.436 0.000) 13.205 10.428 ( -10.590 -18.342 0.000) 21.180 12.137 ( 2.801 4.852 0.000) 5.603 14.767 ( -1.021 -1.768 0.000) 2.042 15.616 ( -0.642 -1.112 0.000) 1.284 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 5.638 12.333 0.387) 13.567 2.683 ( -0.381 3.438 1.429) 3.743 3.468 ( 2.315 3.840 6.902) 8.231 3.544 ( 7.671 17.465 -5.974) 19.989 4.757 ( -14.373 4.497 0.612) 15.073 5.390 ( 17.205 -10.617 -1.035) 20.244 6.500 ( 1.091 19.592 12.355) 23.188 6.693 ( 18.831 13.836 -10.472) 25.606 7.379 ( 5.250 12.513 2.761) 13.847 9.495 ( -8.386 -16.322 -5.185) 19.069 9.740 ( -6.698 -8.129 -0.109) 10.534 10.053 ( -11.450 -19.018 2.499) 22.339 12.235 ( 1.597 6.843 0.007) 7.027 14.706 ( -5.358 1.772 1.674) 5.887 15.592 ( 2.206 -6.487 -2.239) 7.208 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 0.220 10.889 -0.780) 10.919 2.716 ( 0.078 3.500 2.345) 4.214 3.520 ( 1.817 0.153 0.880) 2.025 3.822 ( 1.598 21.455 -0.522) 21.521 4.545 ( -13.812 3.391 1.436) 14.295 5.572 ( 18.504 -16.695 -1.900) 24.994 6.657 ( -3.078 15.686 7.952) 17.854 7.109 ( 13.556 10.447 -7.903) 18.851 7.537 ( -0.094 10.308 5.861) 11.858 9.304 ( 1.582 -9.118 -9.528) 13.283 9.575 ( -4.345 -5.321 0.679) 6.903 9.679 ( -9.965 -18.120 4.985) 21.272 12.314 ( -0.917 7.459 -0.038) 7.515 14.641 ( -6.838 6.932 1.298) 9.823 15.566 ( 4.695 -10.381 -1.740) 11.526 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -5.020 8.695 0.000) 10.040 2.738 ( -1.272 2.203 0.000) 2.543 3.536 ( 0.766 -1.327 0.000) 1.532 3.966 ( -11.733 20.323 0.000) 23.467 4.418 ( -2.664 4.613 0.000) 5.327 5.654 ( 12.750 -22.083 0.000) 25.500 6.707 ( -7.566 13.105 0.000) 15.132 7.291 ( 0.116 -0.200 0.000) 0.231 7.582 ( -5.820 10.080 0.000) 11.640 9.357 ( 3.160 -5.473 0.000) 6.319 9.408 ( 6.526 -11.304 0.000) 13.052 9.514 ( 1.056 -1.830 0.000) 2.113 12.344 ( -3.789 6.563 0.000) 7.579 14.617 ( -5.820 10.080 0.000) 11.639 15.554 ( 6.552 -11.348 -0.000) 13.103 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 5.489 9.508 0.000) 10.979 2.730 ( 0.935 1.620 -0.000) 1.871 3.505 ( 0.584 1.012 0.000) 1.168 3.916 ( 10.844 18.783 0.000) 21.689 4.782 ( -2.149 -3.723 0.000) 4.299 5.230 ( -2.379 -4.121 0.000) 4.759 6.800 ( 5.929 10.269 0.000) 11.858 7.004 ( 9.227 15.982 0.000) 18.454 7.593 ( 5.586 9.676 0.000) 11.173 9.240 ( -5.114 -8.858 0.000) 10.228 9.587 ( -3.982 -6.897 0.000) 7.964 9.676 ( -10.821 -18.743 -0.000) 21.643 12.360 ( 3.120 5.404 0.000) 6.240 14.756 ( 1.912 3.312 0.000) 3.824 15.454 ( -4.121 -7.138 0.000) 8.242 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( -0.343 7.570 -0.533) 7.596 2.750 ( 0.506 0.063 0.733) 0.893 3.517 ( 0.454 -0.283 0.030) 0.536 4.265 ( 5.293 22.493 -0.404) 23.111 4.605 ( -15.547 2.346 1.238) 15.772 5.216 ( 11.914 -19.019 -0.902) 22.460 6.935 ( -3.052 12.353 2.263) 12.924 7.221 ( 5.975 0.198 -2.580) 6.511 7.756 ( -0.052 11.308 1.566) 11.416 9.171 ( 5.135 -4.185 -4.009) 7.743 9.344 ( -7.481 -14.520 3.212) 16.646 9.488 ( -1.192 -3.455 -0.137) 3.658 12.435 ( -0.245 4.459 -0.012) 4.466 14.822 ( -3.542 11.264 0.333) 11.813 15.335 ( 2.875 -12.869 -0.388) 13.192 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( -1.545 -3.089 0.000) 3.454 2.718 ( 1.545 3.089 0.000) 3.454 3.513 ( -0.000 -0.000 0.000) 0.000 4.611 ( -2.507 -5.014 0.000) 5.606 4.611 ( 2.507 5.014 0.000) 5.606 4.923 ( 0.000 -0.000 0.000) 0.000 7.137 ( -3.508 -7.016 0.000) 7.844 7.137 ( 3.508 7.016 0.000) 7.844 7.892 ( 0.000 -0.000 0.000) 0.000 9.156 ( -1.657 -3.315 0.000) 3.706 9.156 ( 1.657 3.315 0.000) 3.706 9.453 ( -0.000 -0.000 0.000) 0.000 12.480 ( -0.000 -0.000 0.000) 0.000 15.071 ( -6.033 -12.066 0.000) 13.490 15.071 ( 6.033 12.066 0.000) 13.490 =================== 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 3/27000 10.0 1341.080 1341.080 1937.161 -0.000 0.000 -0.000 3/27000 20.0 227.401 227.401 282.939 -0.000 0.000 -0.000 3/27000 30.0 86.588 86.588 102.692 -0.000 0.000 -0.000 3/27000 40.0 48.228 48.228 55.672 -0.000 0.000 -0.000 3/27000 50.0 32.329 32.329 36.570 -0.000 0.000 -0.000 3/27000 60.0 24.110 24.110 26.794 -0.000 0.000 -0.000 3/27000 70.0 19.236 19.236 21.032 -0.000 0.000 -0.000 3/27000 80.0 16.057 16.057 17.293 -0.000 0.000 -0.000 3/27000 90.0 13.833 13.833 14.692 -0.000 0.000 -0.000 3/27000 100.0 12.190 12.190 12.785 -0.000 0.000 -0.000 3/27000 110.0 10.925 10.925 11.329 -0.000 0.000 -0.000 3/27000 120.0 9.919 9.919 10.181 -0.000 0.000 -0.000 3/27000 130.0 9.097 9.097 9.253 -0.000 0.000 -0.000 3/27000 140.0 8.411 8.411 8.485 -0.000 0.000 -0.000 3/27000 150.0 7.829 7.829 7.841 -0.000 0.000 -0.000 3/27000 160.0 7.327 7.327 7.291 -0.000 0.000 -0.000 3/27000 170.0 6.890 6.890 6.816 -0.000 0.000 -0.000 3/27000 180.0 6.504 6.504 6.401 -0.000 0.000 -0.000 3/27000 190.0 6.161 6.161 6.036 -0.000 0.000 -0.000 3/27000 200.0 5.854 5.854 5.711 -0.000 0.000 -0.000 3/27000 210.0 5.577 5.577 5.421 -0.000 0.000 -0.000 3/27000 220.0 5.326 5.326 5.159 -0.000 0.000 -0.000 3/27000 230.0 5.097 5.097 4.923 -0.000 0.000 -0.000 3/27000 240.0 4.887 4.887 4.707 -0.000 0.000 -0.000 3/27000 250.0 4.695 4.695 4.511 -0.000 0.000 -0.000 3/27000 260.0 4.517 4.517 4.330 -0.000 0.000 -0.000 3/27000 270.0 4.352 4.352 4.164 -0.000 0.000 -0.000 3/27000 280.0 4.199 4.199 4.010 -0.000 0.000 -0.000 3/27000 290.0 4.056 4.056 3.867 -0.000 0.000 -0.000 3/27000 300.0 3.923 3.923 3.735 -0.000 0.000 -0.000 3/27000 310.0 3.799 3.799 3.611 -0.000 0.000 -0.000 3/27000 320.0 3.682 3.682 3.495 -0.000 0.000 -0.000 3/27000 330.0 3.572 3.572 3.387 -0.000 0.000 -0.000 3/27000 340.0 3.469 3.469 3.285 -0.000 0.000 -0.000 3/27000 350.0 3.371 3.371 3.189 -0.000 0.000 -0.000 3/27000 360.0 3.279 3.279 3.099 -0.000 0.000 -0.000 3/27000 370.0 3.191 3.191 3.014 -0.000 0.000 -0.000 3/27000 380.0 3.109 3.109 2.933 -0.000 0.000 -0.000 3/27000 390.0 3.030 3.030 2.857 -0.000 0.000 -0.000 3/27000 400.0 2.955 2.955 2.784 -0.000 0.000 -0.000 3/27000 410.0 2.884 2.884 2.716 -0.000 0.000 -0.000 3/27000 420.0 2.816 2.816 2.650 -0.000 0.000 -0.000 3/27000 430.0 2.751 2.751 2.588 -0.000 0.000 -0.000 3/27000 440.0 2.690 2.690 2.528 -0.000 0.000 -0.000 3/27000 450.0 2.631 2.631 2.471 -0.000 0.000 -0.000 3/27000 460.0 2.574 2.574 2.417 -0.000 0.000 -0.000 3/27000 470.0 2.520 2.520 2.365 -0.000 0.000 -0.000 3/27000 480.0 2.468 2.468 2.315 -0.000 0.000 -0.000 3/27000 490.0 2.418 2.418 2.268 -0.000 0.000 -0.000 3/27000 500.0 2.370 2.370 2.222 -0.000 0.000 -0.000 3/27000 510.0 2.324 2.324 2.178 -0.000 0.000 -0.000 3/27000 520.0 2.280 2.280 2.136 -0.000 0.000 -0.000 3/27000 530.0 2.237 2.237 2.095 -0.000 0.000 -0.000 3/27000 540.0 2.196 2.196 2.056 -0.000 0.000 -0.000 3/27000 550.0 2.157 2.157 2.018 -0.000 0.000 -0.000 3/27000 560.0 2.118 2.118 1.982 -0.000 0.000 -0.000 3/27000 570.0 2.082 2.082 1.947 -0.000 0.000 -0.000 3/27000 580.0 2.046 2.046 1.913 -0.000 0.000 -0.000 3/27000 590.0 2.011 2.011 1.881 -0.000 0.000 -0.000 3/27000 600.0 1.978 1.978 1.849 -0.000 0.000 -0.000 3/27000 610.0 1.946 1.946 1.819 -0.000 0.000 -0.000 3/27000 620.0 1.915 1.915 1.789 -0.000 0.000 -0.000 3/27000 630.0 1.885 1.885 1.761 -0.000 0.000 -0.000 3/27000 640.0 1.855 1.855 1.733 -0.000 0.000 -0.000 3/27000 650.0 1.827 1.827 1.706 -0.000 0.000 -0.000 3/27000 660.0 1.800 1.800 1.680 -0.000 0.000 -0.000 3/27000 670.0 1.773 1.773 1.655 -0.000 0.000 -0.000 3/27000 680.0 1.747 1.747 1.631 -0.000 0.000 -0.000 3/27000 690.0 1.722 1.722 1.607 -0.000 0.000 -0.000 3/27000 700.0 1.697 1.697 1.584 -0.000 0.000 -0.000 3/27000 710.0 1.674 1.674 1.562 -0.000 0.000 -0.000 3/27000 720.0 1.650 1.650 1.540 -0.000 0.000 -0.000 3/27000 730.0 1.628 1.628 1.519 -0.000 0.000 -0.000 3/27000 740.0 1.606 1.606 1.498 -0.000 0.000 -0.000 3/27000 750.0 1.585 1.585 1.478 -0.000 0.000 -0.000 3/27000 760.0 1.564 1.564 1.458 -0.000 0.000 -0.000 3/27000 770.0 1.544 1.544 1.439 -0.000 0.000 -0.000 3/27000 780.0 1.524 1.524 1.421 -0.000 0.000 -0.000 3/27000 790.0 1.505 1.505 1.403 -0.000 0.000 -0.000 3/27000 800.0 1.486 1.486 1.385 -0.000 0.000 -0.000 3/27000 810.0 1.468 1.468 1.368 -0.000 0.000 -0.000 3/27000 820.0 1.450 1.450 1.351 -0.000 0.000 -0.000 3/27000 830.0 1.433 1.433 1.335 -0.000 0.000 -0.000 3/27000 840.0 1.416 1.416 1.319 -0.000 0.000 -0.000 3/27000 850.0 1.399 1.399 1.304 -0.000 0.000 -0.000 3/27000 860.0 1.383 1.383 1.288 -0.000 0.000 -0.000 3/27000 870.0 1.367 1.367 1.274 -0.000 0.000 -0.000 3/27000 880.0 1.352 1.352 1.259 -0.000 0.000 -0.000 3/27000 890.0 1.336 1.336 1.245 -0.000 0.000 -0.000 3/27000 900.0 1.322 1.322 1.231 -0.000 0.000 -0.000 3/27000 910.0 1.307 1.307 1.217 -0.000 0.000 -0.000 3/27000 920.0 1.293 1.293 1.204 -0.000 0.000 -0.000 3/27000 930.0 1.279 1.279 1.191 -0.000 0.000 -0.000 3/27000 940.0 1.266 1.266 1.179 -0.000 0.000 -0.000 3/27000 950.0 1.252 1.252 1.166 -0.000 0.000 -0.000 3/27000 960.0 1.239 1.239 1.154 -0.000 0.000 -0.000 3/27000 970.0 1.227 1.227 1.142 -0.000 0.000 -0.000 3/27000 980.0 1.214 1.214 1.130 -0.000 0.000 -0.000 3/27000 990.0 1.202 1.202 1.119 -0.000 0.000 -0.000 3/27000 1000.0 1.190 1.190 1.108 -0.000 0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15158.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:40:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|